From wozniak at ci.uchicago.edu  Sat Sep  1 09:58:36 2012
From: wozniak at ci.uchicago.edu (wozniak at ci.uchicago.edu)
Date: Sat,  1 Sep 2012 09:58:36 -0500 (CDT)
Subject: [Swift-commit] r5915 - usertools/plotter/src/plotter
Message-ID: <20120901145836.567899CCA5@svn.ci.uchicago.edu>

Author: wozniak
Date: 2012-09-01 09:58:35 -0500 (Sat, 01 Sep 2012)
New Revision: 5915

Added:
   usertools/plotter/src/plotter/UserInputException.java
Modified:
   usertools/plotter/src/plotter/Lines.java
   usertools/plotter/src/plotter/Plotter.java
Log:
Better error checking


Modified: usertools/plotter/src/plotter/Lines.java
===================================================================
--- usertools/plotter/src/plotter/Lines.java	2012-09-01 00:47:24 UTC (rev 5914)
+++ usertools/plotter/src/plotter/Lines.java	2012-09-01 14:58:35 UTC (rev 5915)
@@ -63,6 +63,7 @@
        see LineReader.read() and LineReader.array()
    */
   public void plotter(String[] args)
+  throws UserInputException
   {
     // Settings:
     boolean verbose = false;
@@ -115,6 +116,8 @@
         System.exit(1);
       }
       double[][] array = LineReader.array(lines);
+      if (array[0].length != 2)
+        throw new UserInputException("file is not two-column: " + name);
       data.add(array);
       addLabel(name, labels);
       Util.verbose("array:\n" + toString(array));
@@ -187,12 +190,13 @@
     return true;
   }
   /**
+       Stores the data in the given resulting Collection
        Stores the label as the Series key.
        Stores the filename as the Series description.
    */
   static XYSeriesCollection collection(List<double[][]> data,
-      List<String> labels,
-      List<String> names)
+                                       List<String> labels,
+                                       List<String> names)
   {
     final XYSeriesCollection collection = new XYSeriesCollection();
 

Modified: usertools/plotter/src/plotter/Plotter.java
===================================================================
--- usertools/plotter/src/plotter/Plotter.java	2012-09-01 00:47:24 UTC (rev 5914)
+++ usertools/plotter/src/plotter/Plotter.java	2012-09-01 14:58:35 UTC (rev 5915)
@@ -10,24 +10,26 @@
 {
   public static void main(String[] args)
   {
-    Getopt plot = new Getopt( "Plotter", args, "bdhs");
-    /*
-     * Fix this check: Need to check to see if the specify one of the types of plots first
-     * then check to see if the argument counts is correct.
-     */
-    if (args.length < 4 )
+    try
     {
-      usage();
-    }
+      Getopt plot = new Getopt( "Plotter", args, "bdhs");
+      /*
+       * Fix this check: Need to check to see if the specify one of the types of plots first
+       * then check to see if the argument counts is correct.
+       */
+      if (args.length < 4 )
+      {
+        usage();
+      }
 
-    /* Gather the arguments except the first one */
-    String[] tmp = new String[args.length - 1];
-    for( int i = 0; i < tmp.length; ++i )
-    {
-      tmp[i] = args[i+1];
-    }
-    switch( plot.getopt() )
-    {
+      /* Gather the arguments except the first one */
+      String[] tmp = new String[args.length - 1];
+      for( int i = 0; i < tmp.length; ++i )
+      {
+        tmp[i] = args[i+1];
+      }
+      switch( plot.getopt() )
+      {
       /* If asking for a single labeled Y-axis */
       case 's':
       {
@@ -55,7 +57,14 @@
       {
         usage();
       }
+      }
     }
+    catch (UserInputException e)
+    {
+      System.out.println("input error: ");
+      System.out.println(e.getMessage());
+      // e.printStackTrace();
+    }
   }
 
   static List<String> dataFileList(String[] args, int start)

Added: usertools/plotter/src/plotter/UserInputException.java
===================================================================
--- usertools/plotter/src/plotter/UserInputException.java	                        (rev 0)
+++ usertools/plotter/src/plotter/UserInputException.java	2012-09-01 14:58:35 UTC (rev 5915)
@@ -0,0 +1,12 @@
+
+package plotter;
+
+public class UserInputException extends Exception
+{
+  public UserInputException(String s)
+  {
+    super(s);
+  }
+
+  private static final long serialVersionUID = 1L;  
+}



From davidk at ci.uchicago.edu  Sun Sep  2 13:38:33 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Sun,  2 Sep 2012 13:38:33 -0500 (CDT)
Subject: [Swift-commit] r5916 - in trunk: docs/userguide libexec
	src/org/griphyn/vdl/engine
	src/org/griphyn/vdl/karajan/lib/swiftscript
	tests/language-behaviour/strings
Message-ID: <20120902183833.60D979CC9C@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-02 13:38:32 -0500 (Sun, 02 Sep 2012)
New Revision: 5916

Added:
   trunk/tests/language-behaviour/strings/0055-strjoin.check.sh
   trunk/tests/language-behaviour/strings/0055-strjoin.swift
Modified:
   trunk/docs/userguide/app_procedures
   trunk/libexec/vdl-lib.xml
   trunk/src/org/griphyn/vdl/engine/ProcedureSignature.java
   trunk/src/org/griphyn/vdl/karajan/lib/swiftscript/Misc.java
Log:
@strjoin


Modified: trunk/docs/userguide/app_procedures
===================================================================
--- trunk/docs/userguide/app_procedures	2012-09-01 14:58:35 UTC (rev 5915)
+++ trunk/docs/userguide/app_procedures	2012-09-02 18:38:32 UTC (rev 5916)
@@ -368,13 +368,28 @@
 trace(out);
 ----
 
-will output the message: Your name is John.
+This will output the message: Your name is John.
 
+ at strjoin
+~~~~~~~~
+ at strjoin(array, delimiter) will combine the elements of an array
+into a single string separated by a given delimiter. The array
+passed to @strjoin must be of a primitive type (string, int, float, 
+or boolean). It will not join the contents of an array of files.
+
+Example:
+----
+string test[] = ["this", "is", "a", "test" ];
+string mystring = @strjoin(test, " ");
+tracef("%s\n", mystring);
+----
+
+This will print the string "this is a test".
+
 @strsplit
 ~~~~~~~~~
 @strsplit(input,pattern) will split the input string based on
 separators that match the given pattern and return a string array.
-(since Swift 0.9)
 
 Example:
 ----
@@ -385,7 +400,7 @@
 }
 ----
 
-will output one word of the sentence on each line (though not
+This will output one word of the sentence on each line (though not
 necessarily in order, due to the fact that foreach iterations execute in
 parallel).
 

Modified: trunk/libexec/vdl-lib.xml
===================================================================
--- trunk/libexec/vdl-lib.xml	2012-09-01 14:58:35 UTC (rev 5915)
+++ trunk/libexec/vdl-lib.xml	2012-09-02 18:38:32 UTC (rev 5916)
@@ -11,6 +11,7 @@
 	<export name="strcut"><elementDef classname="org.griphyn.vdl.karajan.lib.swiftscript.Misc"/></export>
 	<export name="strstr"><elementDef classname="org.griphyn.vdl.karajan.lib.swiftscript.Misc"/></export>
 	<export name="strsplit"><elementDef classname="org.griphyn.vdl.karajan.lib.swiftscript.Misc"/></export>
+        <export name="strjoin"><elementDef classname="org.griphyn.vdl.karajan.lib.swiftscript.Misc"/></export>
 	<export name="regexp"><elementDef classname="org.griphyn.vdl.karajan.lib.swiftscript.Misc"/></export>
 	<export name="to_int"><elementDef classname="org.griphyn.vdl.karajan.lib.swiftscript.Misc"/></export>
 	<export name="to_float"><elementDef classname="org.griphyn.vdl.karajan.lib.swiftscript.Misc"/></export>

Modified: trunk/src/org/griphyn/vdl/engine/ProcedureSignature.java
===================================================================
--- trunk/src/org/griphyn/vdl/engine/ProcedureSignature.java	2012-09-01 14:58:35 UTC (rev 5915)
+++ trunk/src/org/griphyn/vdl/engine/ProcedureSignature.java	2012-09-02 18:38:32 UTC (rev 5916)
@@ -196,7 +196,7 @@
 		add(functionsMap, "strcut", returns(STRING), args(STRING, STRING));
 		add(functionsMap, "strstr", returns(INT), args(STRING, STRING));
 		add(functionsMap, "strsplit", returns(STRING_ARRAY), args(STRING, STRING));
-		
+		add(functionsMap, "strjoin", returns(STRING), args(ANY, STRING));
 		add(functionsMap, "toInt", returns(INT), args(ANY));
 		add(functionsMap, "toFloat", returns(FLOAT), args(ANY));
 		add(functionsMap, "toString", returns(STRING), args(ANY));

Modified: trunk/src/org/griphyn/vdl/karajan/lib/swiftscript/Misc.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/lib/swiftscript/Misc.java	2012-09-01 14:58:35 UTC (rev 5915)
+++ trunk/src/org/griphyn/vdl/karajan/lib/swiftscript/Misc.java	2012-09-02 18:38:32 UTC (rev 5916)
@@ -61,6 +61,7 @@
         setArguments("swiftscript_strcat",  new Arg[] { Arg.VARGS });
         setArguments("swiftscript_strcut", new Arg[] { PA_INPUT, PA_PATTERN });
         setArguments("swiftscript_strsplit", new Arg[] { PA_INPUT, PA_PATTERN });
+        setArguments("swiftscript_strjoin", new Arg[] { PA_ARRAY, PA_INPUT });
         setArguments("swiftscript_strstr", new Arg[] { PA_INPUT, PA_PATTERN });
 		setArguments("swiftscript_trace", new Arg[] { Arg.VARGS });
         setArguments("swiftscript_to_int", new Arg[] { PA_INPUT });
@@ -69,7 +70,6 @@
 		setArguments("swiftscript_tofloat", new Arg[] { PA_INPUT });
         setArguments("swiftscript_to_string", new Arg[] { PA_INPUT });
         setArguments("swiftscript_tostring", new Arg[] { PA_INPUT });
-
 	}
 
 	private static final Logger traceLogger =
@@ -256,7 +256,31 @@
 		VDLFunction.logProvenanceParameter(provid, PA_PATTERN.getRawValue(stack), "pattern");
 		return handle;
 	}
+	
+	/**
+	 * swiftscript_strjoin (@strjoin) - Combine elements of an array into a single string with a specified delimiter
+	 * @param stack
+	 * @return DSHandle representing the resulting string
+	 * @throws ExecutionException
+	 */
+    public DSHandle swiftscript_strjoin(VariableStack stack) throws ExecutionException 
+    {
+        AbstractDataNode array = (AbstractDataNode) PA_ARRAY.getRawValue(stack);
+        String delim = TypeUtil.toString(PA_INPUT.getValue(stack));
+        String result = "";
 
+        array.waitFor();
+
+        Map<?, ?> arrayValues = array.getArrayValue();
+        for (Object value : arrayValues.values()) {
+            if (result == "") { result += ((DSHandle) value).getValue(); }
+            else { result += delim + ((DSHandle) value).getValue(); }
+        }
+
+        DSHandle handle = new RootDataNode(Types.STRING, result);
+        return handle;
+    }
+
 	public DSHandle swiftscript_regexp(VariableStack stack)
 	throws ExecutionException {
 		String inputString = TypeUtil.toString(PA_INPUT.getValue(stack));

Added: trunk/tests/language-behaviour/strings/0055-strjoin.check.sh
===================================================================
--- trunk/tests/language-behaviour/strings/0055-strjoin.check.sh	                        (rev 0)
+++ trunk/tests/language-behaviour/strings/0055-strjoin.check.sh	2012-09-02 18:38:32 UTC (rev 5916)
@@ -0,0 +1,12 @@
+#!/bin/bash
+
+set -x
+filename="0055-strjoin.stdout"
+
+grep -x "Empty: " $filename || exit 1
+grep -x "Integer array: 1:2:3:4:5" $filename || exit 1
+grep -x "String array: a:bb:ccc" $filename || exit 1
+grep -x "Boolean array: true:false:true:false" $filename || exit 1
+grep -x "Float array: 1.1:2.2:3.3:4.4:5.5" $filename || exit 1
+
+exit 0


Property changes on: trunk/tests/language-behaviour/strings/0055-strjoin.check.sh
___________________________________________________________________
Added: svn:executable
   + *

Added: trunk/tests/language-behaviour/strings/0055-strjoin.swift
===================================================================
--- trunk/tests/language-behaviour/strings/0055-strjoin.swift	                        (rev 0)
+++ trunk/tests/language-behaviour/strings/0055-strjoin.swift	2012-09-02 18:38:32 UTC (rev 5916)
@@ -0,0 +1,20 @@
+string sa[] = ["a", "bb", "ccc"];
+string sas = @strjoin(sa, ":");
+tracef("String array: %s\n", sas);
+
+int ia[] = [1, 2, 3, 4, 5];
+string ias = @strjoin(ia, ":");
+tracef("Integer array: %s\n", ias);
+
+float fa[] = [1.1, 2.2, 3.3, 4.4, 5.5];
+string fas = @strjoin(fa, ":");
+tracef("Float array: %s\n", fas);
+
+boolean ba[] = [true, false, true, false];
+string bas = @strjoin(ba, ":");
+tracef("Boolean array: %s\n", bas);
+
+string empty[];
+string emptystring = @strjoin(empty, ":");
+tracef("Empty: %s\n", emptystring);
+


Property changes on: trunk/tests/language-behaviour/strings/0055-strjoin.swift
___________________________________________________________________
Added: svn:executable
   + *



From davidk at ci.uchicago.edu  Mon Sep  3 23:26:33 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Mon,  3 Sep 2012 23:26:33 -0500 (CDT)
Subject: [Swift-commit] r5917 - trunk/tests
Message-ID: <20120904042633.D53319CCB6@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-03 23:26:32 -0500 (Mon, 03 Sep 2012)
New Revision: 5917

Modified:
   trunk/tests/suite.sh
Log:
Make test suite use a work directory that is contained within each script directory - makes it easier to debug things later


Modified: trunk/tests/suite.sh
===================================================================
--- trunk/tests/suite.sh	2012-09-02 18:38:32 UTC (rev 5916)
+++ trunk/tests/suite.sh	2012-09-04 04:26:32 UTC (rev 5917)
@@ -971,7 +971,7 @@
   # Give default to _WORK_ if undefined in swift.properties
   if [ -z "$WORK" ]
   then
-     export WORK=$TOPDIR/work
+     export WORK=$PWD/swiftwork
   fi
 
   # Call gensites



From swift at ci.uchicago.edu  Sun Sep  9 03:35:03 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Sun,  9 Sep 2012 03:35:03 -0500 (CDT)
Subject: [Swift-commit] cog r3463
Message-ID: <20120909083503.EF47C8D00067@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3463 | hategan | 2012-09-09 03:32:52 -0500 (Sun, 09 Sep 2012) | 1 line

added some logging messages and removed ConnecError in favor of CoasterError
------------------------------------------------------------------------
Index: modules/provider-coaster-c-client/src/CoasterClient.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CoasterClient.cpp	(revision 3462)
+++ modules/provider-coaster-c-client/src/CoasterClient.cpp	(working copy)
@@ -7,6 +7,7 @@
 
 #include "CoasterClient.h"
 #include "JobSubmitCommand.h"
+#include "CoasterError.h"
 #include <stdlib.h>
 #include <string.h>
 #include <errno.h>
@@ -17,14 +18,6 @@
 
 #include "Logger.h"
 
-ConnectionError::ConnectionError(string msg) {
-	message = msg.c_str();
-}
-
-const char* ConnectionError::what() const throw() {
-	return message;
-}
-
 CoasterClient::CoasterClient(string URLp, CoasterLoop& ploop) {
 	URL = URLp;
 	sockFD = 0;
@@ -37,6 +30,8 @@
 		return;
 	}
 
+	LogInfo << "Starting client " << getHostName() << endl;
+
 	struct addrinfo* addrInfo;
 	struct addrinfo* it;
 
@@ -51,7 +46,10 @@
 			continue;
 		}
 
+		LogDebug << "Trying " << inet_ntoa(((sockaddr_in*) (it->ai_addr))->sin_addr) << endl;
+
 		if (connect(sockFD, it->ai_addr, it->ai_addrlen) == 0) {
+			LogDebug << "Connected" << endl;
 			break;
 		}
 
@@ -66,10 +64,10 @@
 	if (sockFD == -1) {
 		// none succeeded
 		if (error != NULL) {
-			throw ConnectionError("Failed to connect to " + URL + ": " + error);
+			throw CoasterError("Failed to connect to %s: %s", URL.c_str(), error);
 		}
 		else {
-			throw ConnectionError("Failed to connect to " + URL);
+			throw CoasterError("Failed to connect to %s", URL.c_str());
 		}
 	}
 
@@ -78,6 +76,8 @@
 	channel->start();
 	loop->addChannel(channel);
 
+	LogInfo << "Done" << endl;
+
 	started = true;
 }
 
@@ -86,12 +86,16 @@
 		return;
 	}
 
+	LogInfo << "Stopping client " << getHostName() << endl;
+
 	channel->shutdown();
 	loop->removeChannel(channel);
 	close(sockFD);
 
 	delete channel;
 
+	LogInfo << "Done" << endl;
+
 	started = false;
 }
 
@@ -186,7 +190,7 @@
 	int result = getaddrinfo(hostName, sPort, &hints, &info);
 
 	if (result != 0) {
-		throw ConnectionError(string("Host name lookup failure: ") + gai_strerror(result));
+		throw CoasterError("Host name lookup failure: %s", gai_strerror(result));
 	}
 
 	free(sPort);
Index: modules/provider-coaster-c-client/src/CoasterClient.h
===================================================================
--- modules/provider-coaster-c-client/src/CoasterClient.h	(revision 3462)
+++ modules/provider-coaster-c-client/src/CoasterClient.h	(working copy)
@@ -27,15 +27,6 @@
 class CoasterLoop;
 class CoasterChannel;
 
-class ConnectionError: public exception {
-	private:
-		const char* message;
-	public:
-		ConnectionError(string msg);
-
-		virtual const char* what() const throw();
-};
-
 class CoasterClient: public CommandCallback {
 	private:
 		Lock lock;


From swift at ci.uchicago.edu  Tue Sep 11 04:25:04 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Tue, 11 Sep 2012 04:25:04 -0500 (CDT)
Subject: [Swift-commit] cog r3465
Message-ID: <20120911092505.44A918D0006B@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3465 | hategan | 2012-09-11 04:24:56 -0500 (Tue, 11 Sep 2012) | 1 line

send status code as int instead of string
------------------------------------------------------------------------
Index: modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/local/JobStatusHandler.java
===================================================================
--- modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/local/JobStatusHandler.java	(revision 3464)
+++ modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/local/JobStatusHandler.java	(working copy)
@@ -27,8 +27,8 @@
     public void requestComplete() throws ProtocolException {
         try {
             String jobId = getInDataAsString(0);
-            int status = Integer.parseInt(getInDataAsString(1));
-            int code = Integer.parseInt(getInDataAsString(2));
+            int status = getInDataAsInt(1);
+            int code = getInDataAsInt(2);
             String message = getInDataAsString(3);
             
             Status s = new StatusImpl();
Index: modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/JobStatusCommand.java
===================================================================
--- modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/JobStatusCommand.java	(revision 3464)
+++ modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/JobStatusCommand.java	(working copy)
@@ -44,12 +44,12 @@
 
     protected void serialize() throws IOException {
         addOutData(taskId);
-        addOutData(String.valueOf(status.getStatusCode()));
+        addOutData(status.getStatusCode());
         if (status.getException() instanceof JobException) {
-            addOutData(String.valueOf(((JobException) status.getException()).getExitCode()));
+            addOutData(((JobException) status.getException()).getExitCode());
         }
         else {
-            addOutData("0");
+            addOutData(0);
         }
         StringBuffer sb = new StringBuffer();
         if (status.getMessage() != null) {


From swift at ci.uchicago.edu  Tue Sep 11 04:30:06 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Tue, 11 Sep 2012 04:30:06 -0500 (CDT)
Subject: [Swift-commit] cog r3469
Message-ID: <20120911093006.F24C28D0006B@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3469 | hategan | 2012-09-11 04:29:02 -0500 (Tue, 11 Sep 2012) | 1 line

increased protocol version to 0.3
------------------------------------------------------------------------
Index: modules/karajan/src/org/globus/cog/karajan/workflow/service/handlers/VersionHandler.java
===================================================================
--- modules/karajan/src/org/globus/cog/karajan/workflow/service/handlers/VersionHandler.java	(revision 3468)
+++ modules/karajan/src/org/globus/cog/karajan/workflow/service/handlers/VersionHandler.java	(working copy)
@@ -13,7 +13,7 @@
 
 
 public class VersionHandler extends RequestHandler {
-	public static final String VERSION = "0.2";
+	public static final String VERSION = "0.3";
 	
 	public void requestComplete() throws ProtocolException {
 		sendReply(VERSION.getBytes());


From davidk at ci.uchicago.edu  Tue Sep 11 11:32:29 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Tue, 11 Sep 2012 11:32:29 -0500 (CDT)
Subject: [Swift-commit] r5918 - SwiftApps/CMTS
Message-ID: <20120911163229.310C09CCBB@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-11 11:32:28 -0500 (Tue, 11 Sep 2012)
New Revision: 5918

Added:
   SwiftApps/CMTS/scaling/
Log:
namd scaling tests




From davidk at ci.uchicago.edu  Wed Sep 12 15:32:19 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Wed, 12 Sep 2012 15:32:19 -0500 (CDT)
Subject: [Swift-commit] r5919 - in SwiftApps/CMTS/scaling: . conf
Message-ID: <20120912203219.237E19CC97@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-12 15:32:18 -0500 (Wed, 12 Sep 2012)
New Revision: 5919

Added:
   SwiftApps/CMTS/scaling/conf/
   SwiftApps/CMTS/scaling/conf/beagle.cf
   SwiftApps/CMTS/scaling/conf/beagle.xml
   SwiftApps/CMTS/scaling/conf/grotthuss-ssh.cf
   SwiftApps/CMTS/scaling/conf/grotthuss-ssh.xml
   SwiftApps/CMTS/scaling/conf/grotthuss.cf
   SwiftApps/CMTS/scaling/conf/grotthuss.xml
   SwiftApps/CMTS/scaling/conf/local.cf
   SwiftApps/CMTS/scaling/conf/local.xml
   SwiftApps/CMTS/scaling/conf/makena-ssh.cf
   SwiftApps/CMTS/scaling/conf/makena-ssh.xml
   SwiftApps/CMTS/scaling/conf/makena.cf
   SwiftApps/CMTS/scaling/conf/makena.xml
   SwiftApps/CMTS/scaling/conf/makgroth.cf
   SwiftApps/CMTS/scaling/conf/makgroth.xml
   SwiftApps/CMTS/scaling/conf/mcs.cf
   SwiftApps/CMTS/scaling/conf/mcs.conf
   SwiftApps/CMTS/scaling/conf/pads-ssh.cf
   SwiftApps/CMTS/scaling/conf/pads-ssh.xml
   SwiftApps/CMTS/scaling/conf/pads.cf
   SwiftApps/CMTS/scaling/conf/pads.xml
   SwiftApps/CMTS/scaling/runscaling.sh
Log:
Run script and configurations


Added: SwiftApps/CMTS/scaling/conf/beagle.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/beagle.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/beagle.cf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,10 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=3
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+
+#app sumloss=$PWD/../sumloss.sh
+#app evolve=$PWD/../evolve.sh

Added: SwiftApps/CMTS/scaling/conf/beagle.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/beagle.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/beagle.xml	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,23 @@
+<config>
+  <pool handle="beagle">
+    <execution provider="coaster" jobmanager="local:pbs"/>
+
+    <profile namespace="env" key="SWIFT_GEN_SCRIPTS">KEEP</profile>
+
+    <profile namespace="globus" key="jobsPerNode">1</profile>
+    <profile namespace="globus" key="lowOverAllocation">100</profile>
+    <profile namespace="globus" key="highOverAllocation">100</profile>
+    <profile namespace="globus" key="providerAttributes">pbs.aprun;pbs.mpp;depth=24</profile>
+    <profile namespace="globus" key="maxTime">10000</profile>
+    <profile namespace="globus" key="maxWallTime">01:30:00</profile>
+    <profile namespace="globus" key="slots">50</profile>
+    <profile namespace="globus" key="nodeGranularity">2</profile>
+    <profile namespace="globus" key="maxNodes">2</profile>
+    <profile namespace="globus" key="queue">route</profile>
+    <profile namespace="karajan" key="jobThrottle">9.59</profile>
+    <profile namespace="karajan" key="initialScore">10000</profile>
+    <filesystem provider="local"/>
+    <workdirectory>_WORK_/beagle</workdirectory>
+  </pool>
+</config>
+

Added: SwiftApps/CMTS/scaling/conf/grotthuss-ssh.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/grotthuss-ssh.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/grotthuss-ssh.cf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=false
+use.provider.staging=true
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+tcp.port.range=5000,51000
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/scaling/conf/grotthuss-ssh.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/grotthuss-ssh.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/grotthuss-ssh.xml	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,20 @@
+<config>
+<pool handle="grotthuss-ssh">
+  <execution provider="coaster" url="grotthuss.uchicago.edu" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>

Added: SwiftApps/CMTS/scaling/conf/grotthuss.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/grotthuss.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/grotthuss.cf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=10
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/scaling/conf/grotthuss.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/grotthuss.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/grotthuss.xml	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,19 @@
+<config>
+<pool handle="grotthuss">
+  <execution jobmanager="local:pbs" provider="pbs" url="none"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxWallTime">01:00:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">8</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">1</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">5.99</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/scaling/conf/local.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/local.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/local.cf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,10 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh

Added: SwiftApps/CMTS/scaling/conf/local.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/local.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/local.xml	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,14 @@
+<config>
+  <pool handle="localhost">
+    <filesystem provider="local" />
+    <execution provider="coaster" jobmanager="local:local"/>
+    <profile namespace="karajan"  key="jobthrottle">2.55</profile>
+    <profile namespace="karajan"  key="initialScore">10000</profile>
+    <profile namespace="globus"   key="jobsPerNode">4</profile>
+    <profile namespace="globus"   key="slots">8</profile>
+    <profile namespace="globus"   key="maxTime">1000</profile>
+    <profile namespace="globus"   key="nodeGranularity">1</profile>
+    <profile namespace="globus"   key="maxNodes">4</profile>
+    <workdirectory>/tmp</workdirectory>
+  </pool>
+</config>

Added: SwiftApps/CMTS/scaling/conf/makena-ssh.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/makena-ssh.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/makena-ssh.cf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=10
+lazy.errors=false
+use.provider.staging=true
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+tcp.port.range=5000,51000
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/scaling/conf/makena-ssh.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/makena-ssh.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/makena-ssh.xml	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,21 @@
+<config>
+<pool handle="makena-ssh">
+  <execution provider="coaster" url="makena.uchicago.edu" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">2</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/scaling/conf/makena.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/makena.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/makena.cf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=10
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/scaling/conf/makena.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/makena.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/makena.xml	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,20 @@
+<config>
+<pool handle="makena">
+  <execution jobmanager="local:pbs" provider="pbs" url="none"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxWallTime">01:00:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">8</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">2</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">5.99</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">2</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/scaling/conf/makgroth.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/makgroth.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/makgroth.cf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=10
+lazy.errors=false
+use.provider.staging=true
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+tcp.port.range=5000,51000
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/scaling/conf/makgroth.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/makgroth.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/makgroth.xml	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,41 @@
+<config>
+
+<pool handle="makena-ssh">
+  <execution provider="coaster" url="makena.uchicago.edu" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">2</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+
+<pool handle="grotthuss-ssh">
+  <execution provider="coaster" url="grotthuss.uchicago.edu" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+
+</config>

Added: SwiftApps/CMTS/scaling/conf/mcs.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/mcs.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/mcs.cf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,7 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=3
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false

Added: SwiftApps/CMTS/scaling/conf/mcs.conf
===================================================================
--- SwiftApps/CMTS/scaling/conf/mcs.conf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/mcs.conf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,45 @@
+# Keep all interesting settings in one place
+# User should modify this to fit environment
+
+# Location of SWIFT. If empty, PATH is referenced
+export SWIFT=
+
+# Where to place/launch worker.pl on the remote machine for sites.xml
+export WORKER_LOCATION=_RUNDIR_
+
+# How to launch workers: local, ssh, or cobalt
+export WORKER_MODE=ssh
+
+# Worker logging setting passed to worker.pl for sites.xml
+export WORKER_LOGGING_LEVEL=INFO
+
+# User name to use for all systems
+export WORKER_USERNAME=$USER
+
+# Worker host names for ssh
+export WORKER_HOSTS="crush thwomp stomp crank steamroller grind churn trounce thrash vanquish"
+
+# Directory to keep log files, relative to working directory when launching start-coaster-service
+export LOG_DIR=logs
+export WORKER_LOG_DIR=_RUNDIR_
+
+# Manually define ports. If not specified, ports will be automatically generated
+export LOCAL_PORT=
+export SERVICE_PORT=
+
+# Set shared filesystem to no since work will be done in local /sandbox directory
+export SHARED_FILESYSTEM=yes
+
+# start-coaster-service tries to automatically detect IP address. 
+# Specify here if auto detection is not working correctly
+export IPADDR=
+
+# Below are various settings to give information about how to create sites.xml
+#export WORK=_RUNDIR_
+export JOBS_PER_NODE=1
+# export JOB_THROTTLE=$( echo "scale=5; $( echo $WORKER_HOSTS | wc -w )/100 - 0.00001"|bc )
+
+# Swift applications
+#app sumloss=$PWD/../sumloss.sh
+#app evolve=$PWD/../evolve.sh
+

Added: SwiftApps/CMTS/scaling/conf/pads-ssh.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/pads-ssh.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/pads-ssh.cf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=10
+lazy.errors=false
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/scaling/conf/pads-ssh.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/pads-ssh.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/pads-ssh.xml	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,21 @@
+<config>
+<pool handle="makena-ssh">
+  <execution provider="coaster" url="login1.pads.ci.uchicago.edu" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">fast</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">2</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/scaling/conf/pads.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/pads.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/pads.cf	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=10
+lazy.errors=false
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/scaling/conf/pads.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/pads.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/pads.xml	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,20 @@
+<config>
+<pool handle="makena">
+  <execution jobmanager="local:pbs" provider="pbs" url="none"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxWallTime">01:00:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">8</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">2</profile>
+  <profile key="maxNodes" namespace="globus">1</profile>
+  <profile key="queue" namespace="globus">fast</profile>
+  <profile key="jobThrottle" namespace="karajan">5.99</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/scaling/runscaling.sh
===================================================================
--- SwiftApps/CMTS/scaling/runscaling.sh	                        (rev 0)
+++ SwiftApps/CMTS/scaling/runscaling.sh	2012-09-12 20:32:18 UTC (rev 5919)
@@ -0,0 +1,94 @@
+#!/bin/bash
+
+# Usage: swiftopt.sh [-s sitename] [-p paramfile] [-w] 
+#
+# NOTE: this command expects symlink "swift" in the cur dir to point
+# to relese installed by setup.sh If you want to run with a different
+# swift release, replace symlink "swift" with a link to your swift
+# release dir.
+
+usage="$0 [-s sitename] [-p paramfile]"
+
+# Function to run Swift
+runswift() {
+   swift -tc.file tc.data -sites.file $1 -config cf runscaling.swift 2>&1 | tee swift.out
+}
+
+# Default settings
+execsite=local
+paramfile=local
+ram=2048M
+
+# Process command line arguments
+while [ $# -gt 0 ]; do
+  case $1 in
+    -s) execsite=$2; shift 2;;
+    *) echo $usage 1>&2
+       exit 1;;
+  esac
+done
+
+# Create next unique run id and run directory
+rundir=$( echo run??? | sed -e 's/^.*run//' | awk '{ printf("run%03d\n", $1+1)}' )
+
+# Exit if rundir already exits. Something is funky
+if [ -d $rundir ];
+then
+    echo "$rundir already exists! exiting." >&2
+    exit 2
+else
+    mkdir $rundir
+fi
+
+# Copy input files
+cp input_files/* $rundir
+echo Run directory $rundir: site=$execsite paramfile=$paramfile
+
+# Report an error if configuration files are missing
+if [ ! -f "conf/$execsite.xml" ] && [ ! -f "conf/$execsite.conf" ]; then
+   echo Unable to find requested configuration file for site $execsite
+   exit 1
+fi
+
+# Use start-coaster-service if site is a .conf file
+if [ -f "conf/$execsite.conf" ]; then
+   USE_SCS=1
+fi
+
+# Check for missing .cf files
+if [ -f "conf/$execsite.xml" ] && [ ! -f "conf/$execsite.cf" ]; then
+   echo Missing configuration file $execsite.cf
+fi
+
+# Do the run
+cd $rundir
+cp ../rmsd.swift .
+export WORK=$PWD/swiftwork
+mkdir -p $PWD/swiftwork/workers
+
+# Use start-coaster-service if the site uses a .conf file
+if [ "$USE_SCS" == "1" ]; then
+   cp ../conf/$execsite.conf coaster-service.conf
+   cp ../conf/$execsite.cf cf
+   sed -i -e "s at _RUNDIR_@$rundir@" coaster-service.conf
+   start-coaster-service
+fi
+
+# Run gensites
+if [ ! "$USE_SCS" == 1 ]; then
+   cp ../conf/$execsite.cf cf
+   gensites -p ../conf/$execsite.cf ../conf/$execsite.xml > $execsite.xml
+fi
+
+echo "Run dir=$rundir" >> ABOUT
+echo "Work dir=$WORK" >> ABOUT
+echo "Total jobs=$total_jobs" >> ABOUT
+
+if [ "$USE_SCS" == "1" ]; then
+   runswift "sites.xml"
+   stop-coaster-service
+else
+   runswift "$execsite.xml"
+fi
+
+exit


Property changes on: SwiftApps/CMTS/scaling/runscaling.sh
___________________________________________________________________
Added: svn:executable
   + *



From davidk at ci.uchicago.edu  Thu Sep 13 10:57:17 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Thu, 13 Sep 2012 10:57:17 -0500 (CDT)
Subject: [Swift-commit] r5920 - in SwiftApps/CMTS/scaling: . conf
Message-ID: <20120913155718.08FB79CCC9@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-13 10:57:16 -0500 (Thu, 13 Sep 2012)
New Revision: 5920

Added:
   SwiftApps/CMTS/scaling/scaling.swift
Modified:
   SwiftApps/CMTS/scaling/conf/makena.cf
   SwiftApps/CMTS/scaling/runscaling.sh
Log:
namd scaling test swift script


Modified: SwiftApps/CMTS/scaling/conf/makena.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/makena.cf	2012-09-12 20:32:18 UTC (rev 5919)
+++ SwiftApps/CMTS/scaling/conf/makena.cf	2012-09-13 15:57:16 UTC (rev 5920)
@@ -7,5 +7,4 @@
 provider.staging.pin.swiftfiles=false
 use.wrapper.staging=false
 
-#app rmsd=$PWD/../rmsd.sh
-#app plot_pd=$PWD/../plot_pd.pl
+#app namd_wrapper=$PWD/../namd_wrapper.sh

Modified: SwiftApps/CMTS/scaling/runscaling.sh
===================================================================
--- SwiftApps/CMTS/scaling/runscaling.sh	2012-09-12 20:32:18 UTC (rev 5919)
+++ SwiftApps/CMTS/scaling/runscaling.sh	2012-09-13 15:57:16 UTC (rev 5920)
@@ -11,7 +11,7 @@
 
 # Function to run Swift
 runswift() {
-   swift -tc.file tc.data -sites.file $1 -config cf runscaling.swift 2>&1 | tee swift.out
+   swift -tc.file tc.data -sites.file $1 -config cf scaling.swift 2>&1 | tee swift.out
 }
 
 # Default settings
@@ -62,7 +62,7 @@
 
 # Do the run
 cd $rundir
-cp ../rmsd.swift .
+cp ../scaling.swift .
 export WORK=$PWD/swiftwork
 mkdir -p $PWD/swiftwork/workers
 

Added: SwiftApps/CMTS/scaling/scaling.swift
===================================================================
--- SwiftApps/CMTS/scaling/scaling.swift	                        (rev 0)
+++ SwiftApps/CMTS/scaling/scaling.swift	2012-09-13 15:57:16 UTC (rev 5920)
@@ -0,0 +1,27 @@
+type file;
+
+app (file out, file err) namd_wrapper (int numnodes, file psf_file, file pdb_file, file coord_restart_file, 
+                                       file velocity_restart_file, file system_restart_file)
+{
+   profile "count" = numnodes;
+   namd_wrapper @psf_file @pdb_file @coord_restart_file @velocity_restart_file @system_restart_file stdout=@out stderr=@err; 
+}
+
+# Range of nodes to test on
+int minNodes=1;
+int maxNodes=2;
+int delta=1;
+
+# Files
+file psf <"h0_solvion.psf">;
+file pdb <"h0_solvion.pdb">;
+file coord_restart <"h0_eq.0.restart.coor">;
+file velocity_restart <"h0_eq.0.restart.vel">;
+file system_restart <"h0_eq.0.restart.xsc">;
+
+foreach nodes in [minNodes:maxNodes:delta] {
+   file output <single_file_mapper; file=@strcat("logs/scaling-", nodes, ".out.txt")>;
+   file error <single_file_mapper; file=@strcat("logs/scaling-", nodes, ".err.txt")>;
+   (output, error) = namd_wrapper(nodes, psf, pdb, coord_restart, velocity_restart, system_restart);
+}
+



From hategan at ci.uchicago.edu  Fri Sep 14 15:33:20 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Fri, 14 Sep 2012 15:33:20 -0500 (CDT)
Subject: [Swift-commit] r5921 - trunk/src/org/griphyn/vdl/karajan/lib
Message-ID: <20120914203320.9A7639CCC9@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-14 15:33:20 -0500 (Fri, 14 Sep 2012)
New Revision: 5921

Modified:
   trunk/src/org/griphyn/vdl/karajan/lib/RuntimeStats.java
Log:
max stats period got changed by accident to 3s. revert back to 30s

Modified: trunk/src/org/griphyn/vdl/karajan/lib/RuntimeStats.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/lib/RuntimeStats.java	2012-09-13 15:57:16 UTC (rev 5920)
+++ trunk/src/org/griphyn/vdl/karajan/lib/RuntimeStats.java	2012-09-14 20:33:20 UTC (rev 5921)
@@ -44,7 +44,7 @@
 	public static SimpleDateFormat formatter = 
 		new SimpleDateFormat("E, dd MMM yyyy HH:mm:ss Z");
 	public static final int MIN_PERIOD_MS=1000;
-	public static final int MAX_PERIOD_MS=3000;
+	public static final int MAX_PERIOD_MS=30000;
 
 	public static final String[] preferredOutputOrder = {
 		"uninitialized",



From swift at ci.uchicago.edu  Fri Sep 14 15:55:13 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Fri, 14 Sep 2012 15:55:13 -0500 (CDT)
Subject: [Swift-commit] cog r3472
Message-ID: <20120914205513.38A398D0006F@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3472 | hategan | 2012-09-14 15:52:10 -0500 (Fri, 14 Sep 2012) | 1 line

must sync on global access; there is no way to ensure correctness otherwise
------------------------------------------------------------------------
Index: modules/karajan/src/org/globus/cog/karajan/stack/LinkedStack.java
===================================================================
--- modules/karajan/src/org/globus/cog/karajan/stack/LinkedStack.java	(revision 3471)
+++ modules/karajan/src/org/globus/cog/karajan/stack/LinkedStack.java	(working copy)
@@ -12,6 +12,7 @@
 import java.util.List;
 
 import org.apache.log4j.Logger;
+import org.globus.cog.karajan.util.ThreadingContext;
 import org.globus.cog.karajan.util.TypeUtil;
 import org.globus.cog.karajan.workflow.ExecutionContext;
 import org.globus.cog.karajan.workflow.events.EventListener;
@@ -327,7 +328,7 @@
 	}
 
 	public Object getGlobal(final String name) {
-		return firstFrame().getVarNoSync(name);
+		return firstFrame().getVar(name);
 	}
 
 	public Regs getRegs() {


From hategan at ci.uchicago.edu  Fri Sep 14 17:33:42 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Fri, 14 Sep 2012 17:33:42 -0500 (CDT)
Subject: [Swift-commit] r5922 - trunk/src/org/griphyn/vdl/mapping/file
Message-ID: <20120914223342.253659CCC9@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-14 17:33:41 -0500 (Fri, 14 Sep 2012)
New Revision: 5922

Modified:
   trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java
Log:
generics helped me find bug in existing() for remapping

Modified: trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java	2012-09-14 20:33:20 UTC (rev 5921)
+++ trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java	2012-09-14 22:33:41 UTC (rev 5922)
@@ -28,13 +28,14 @@
 
 import org.griphyn.vdl.mapping.Mapper;
 import org.griphyn.vdl.mapping.MappingParam;
+import org.griphyn.vdl.mapping.MappingParamSet;
 import org.griphyn.vdl.mapping.Path;
 import org.griphyn.vdl.mapping.PhysicalFormat;
 
 public class ConcurrentMapper extends AbstractFileMapper {
 	public static final MappingParam PARAM_THREAD_PREFIX = new MappingParam("thread_prefix", "");
 	
-	private Map remappedPaths;
+	private Map<Path, Path> remappedPaths;
 
 	public ConcurrentMapper() {
 		super(new ConcurrentElementMapper());
@@ -48,11 +49,11 @@
 		super.setParams(params);
 	}
 	
-    public synchronized Collection existing() {
-        Collection c = super.existing();
+    public synchronized Collection<Path> existing() {
+        Collection<Path> c = super.existing();
         if (remappedPaths != null) {
-            Set s = new HashSet(c);
-            s.add(remappedPaths.keySet());
+            Set<Path> s = new HashSet<Path>(c);
+            s.addAll(remappedPaths.keySet());
             return s;
         }
         else {



From hategan at ci.uchicago.edu  Fri Sep 14 17:34:44 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Fri, 14 Sep 2012 17:34:44 -0500 (CDT)
Subject: [Swift-commit] r5923 - trunk/src/org/griphyn/vdl/mapping/file
Message-ID: <20120914223444.5A0029CCC9@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-14 17:34:44 -0500 (Fri, 14 Sep 2012)
New Revision: 5923

Modified:
   trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java
Log:
ehm, fixed wrong value type

Modified: trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java	2012-09-14 22:33:41 UTC (rev 5922)
+++ trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java	2012-09-14 22:34:44 UTC (rev 5923)
@@ -35,7 +35,7 @@
 public class ConcurrentMapper extends AbstractFileMapper {
 	public static final MappingParam PARAM_THREAD_PREFIX = new MappingParam("thread_prefix", "");
 	
-	private Map<Path, Path> remappedPaths;
+	private Map<Path, PhysicalFormat> remappedPaths;
 
 	public ConcurrentMapper() {
 		super(new ConcurrentElementMapper());
@@ -86,7 +86,7 @@
         FileGarbageCollector.getDefault().markAsPersistent(old);
         
         if (remappedPaths == null) {
-            remappedPaths = new HashMap();
+            remappedPaths = new HashMap<Path, PhysicalFormat>();
         }
         PhysicalFormat pf = sourceMapper.map(sourcePath);
         remappedPaths.put(path, pf);



From hategan at ci.uchicago.edu  Sat Sep 15 03:38:32 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Sat, 15 Sep 2012 03:38:32 -0500 (CDT)
Subject: [Swift-commit] r5924 - trunk/resources
Message-ID: <20120915083832.BE29A9CCBE@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-15 03:38:31 -0500 (Sat, 15 Sep 2012)
New Revision: 5924

Modified:
   trunk/resources/Karajan-no-provenance.stg
   trunk/resources/Karajan.stg
Log:
remove swift#cs when provenance is disabled; uniform mapper parameter names: swift#<name>

Modified: trunk/resources/Karajan-no-provenance.stg
===================================================================
--- trunk/resources/Karajan-no-provenance.stg	2012-09-14 22:34:44 UTC (rev 5923)
+++ trunk/resources/Karajan-no-provenance.stg	2012-09-15 08:38:31 UTC (rev 5924)
@@ -11,3 +11,5 @@
 variable_log() ::= << >>
 
 range_log() ::= << >>
+
+cs() ::= << >>

Modified: trunk/resources/Karajan.stg
===================================================================
--- trunk/resources/Karajan.stg	2012-09-14 22:34:44 UTC (rev 5923)
+++ trunk/resources/Karajan.stg	2012-09-15 08:38:31 UTC (rev 5924)
@@ -244,6 +244,10 @@
 </vdl:tparallelFor>
 >>
 
+cs() ::= <<
+	<set name="swift#cs"><variable>#thread</variable></set>
+>>
+
 // need to log inputs and outputs at the calling stage here because
 // they are not
 // $outputs:vdl_log_output();separator="\n"$
@@ -251,7 +255,7 @@
 callInternal(func, outputs, inputs, line) ::= <<
 <sequential>
 <unitStart name="$func$" type="INTERNALPROC" outputs="$outputs:list();separator=","$"/>
-<set name="swift#cs"><variable>#thread</variable></set>
+$cs()$
 <$func$ _traceline="$line$">
   <parallel>
     $outputs:callInternal_log_output();separator="\n"$
@@ -347,14 +351,14 @@
   <vdl:parameter name="file" value="$file.name$"/>
   $if(file.params)$$file.params;separator="\n"$$endif$
   $if(!waitfor)$
-  <vdl:parameter name="input" value="true" />
+  <vdl:parameter name="swift#input" value="true" />
   $endif$
 </vdl:mapping>
 $else$
 <vdl:mapping descriptor="$mapping.descriptor$">
   $mapping.params;separator="\n"$
   $if(!waitfor)$
-  <vdl:parameter name="input" value="true" />
+  <vdl:parameter name="swift#input" value="true" />
   $endif$
 </vdl:mapping>
 $endif$



From hategan at ci.uchicago.edu  Sat Sep 15 03:40:24 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Sat, 15 Sep 2012 03:40:24 -0500 (CDT)
Subject: [Swift-commit] r5925 - trunk/src/org/griphyn/vdl/engine
Message-ID: <20120915084024.0D8D09CCBE@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-15 03:40:23 -0500 (Sat, 15 Sep 2012)
New Revision: 5925

Modified:
   trunk/src/org/griphyn/vdl/engine/VariableScope.java
Log:
don't clean up primitive data

Modified: trunk/src/org/griphyn/vdl/engine/VariableScope.java
===================================================================
--- trunk/src/org/griphyn/vdl/engine/VariableScope.java	2012-09-15 08:38:31 UTC (rev 5924)
+++ trunk/src/org/griphyn/vdl/engine/VariableScope.java	2012-09-15 08:40:23 UTC (rev 5925)
@@ -387,7 +387,12 @@
 
     public List<String> getCleanups() {
         List<String> cleanups = new ArrayList<String>();
-        cleanups.addAll(variables);
+        for (String var : variables) {
+            String type = getVariableType(var);
+            if (!org.griphyn.vdl.type.Types.isPrimitive(type)) {
+                cleanups.add(var);
+            }
+        }
         return cleanups;
     }
     



From hategan at ci.uchicago.edu  Sat Sep 15 03:49:26 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Sat, 15 Sep 2012 03:49:26 -0500 (CDT)
Subject: [Swift-commit] r5926 -
	trunk/src/org/griphyn/vdl/karajan/monitor/monitors/ansi/tui
Message-ID: <20120915084926.1572C9CCBE@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-15 03:49:25 -0500 (Sat, 15 Sep 2012)
New Revision: 5926

Modified:
   trunk/src/org/griphyn/vdl/karajan/monitor/monitors/ansi/tui/ScreenBuffer.java
Log:
use constants instead of magic values

Modified: trunk/src/org/griphyn/vdl/karajan/monitor/monitors/ansi/tui/ScreenBuffer.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/monitor/monitors/ansi/tui/ScreenBuffer.java	2012-09-15 08:40:23 UTC (rev 5925)
+++ trunk/src/org/griphyn/vdl/karajan/monitor/monitors/ansi/tui/ScreenBuffer.java	2012-09-15 08:49:25 UTC (rev 5926)
@@ -54,8 +54,8 @@
 	}
 
 	private int attrs() {
-		return (fgColor << 16) + (bgColor << 20) + (underline ? 0x01000000 : 0x00000000)
-				+ (bold ? 0x02000000 : 0x00000000) + (lineArt ? 0x04000000 : 0x00000000);
+		return (fgColor << 16) + (bgColor << 20) + (underline ? ATTR_MASK_UNDERLINE : 0)
+				+ (bold ? ATTR_MASK_BOLD : 0) + (lineArt ? ATTR_MASK_LINE_ART : 0);
 	}
 
 	public void moveTo(int x, int y) {



From hategan at ci.uchicago.edu  Sat Sep 15 03:59:46 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Sat, 15 Sep 2012 03:59:46 -0500 (CDT)
Subject: [Swift-commit] r5927 - in trunk/src/org/griphyn/vdl: karajan
	karajan/lib mapping mapping/file
Message-ID: <20120915085946.C66FF9CCBE@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-15 03:59:46 -0500 (Sat, 15 Sep 2012)
New Revision: 5927

Added:
   trunk/src/org/griphyn/vdl/mapping/MappingParamSet.java
Modified:
   trunk/src/org/griphyn/vdl/karajan/Monitor.java
   trunk/src/org/griphyn/vdl/karajan/lib/CreateArray.java
   trunk/src/org/griphyn/vdl/karajan/lib/IsLogged.java
   trunk/src/org/griphyn/vdl/karajan/lib/LogVar.java
   trunk/src/org/griphyn/vdl/karajan/lib/New.java
   trunk/src/org/griphyn/vdl/karajan/lib/NiceName.java
   trunk/src/org/griphyn/vdl/karajan/lib/PartialCloseDataset.java
   trunk/src/org/griphyn/vdl/karajan/lib/SetFieldValue.java
   trunk/src/org/griphyn/vdl/mapping/AbstractDataNode.java
   trunk/src/org/griphyn/vdl/mapping/AbstractMapper.java
   trunk/src/org/griphyn/vdl/mapping/DSHandle.java
   trunk/src/org/griphyn/vdl/mapping/DataNode.java
   trunk/src/org/griphyn/vdl/mapping/ExternalDataNode.java
   trunk/src/org/griphyn/vdl/mapping/Mapper.java
   trunk/src/org/griphyn/vdl/mapping/MapperFactory.java
   trunk/src/org/griphyn/vdl/mapping/MappingParam.java
   trunk/src/org/griphyn/vdl/mapping/RootArrayDataNode.java
   trunk/src/org/griphyn/vdl/mapping/RootDataNode.java
   trunk/src/org/griphyn/vdl/mapping/file/AbstractFileMapper.java
   trunk/src/org/griphyn/vdl/mapping/file/CSVMapper.java
   trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java
   trunk/src/org/griphyn/vdl/mapping/file/ExternalMapper.java
   trunk/src/org/griphyn/vdl/mapping/file/FixedArrayFileMapper.java
   trunk/src/org/griphyn/vdl/mapping/file/RegularExpressionMapper.java
   trunk/src/org/griphyn/vdl/mapping/file/SimpleFileMapper.java
   trunk/src/org/griphyn/vdl/mapping/file/StructuredRegularExpressionMapper.java
Log:
typesafe (or namesafe?) class for mapper parameters; all swift internal parameters are prefixed with "swift#"

Modified: trunk/src/org/griphyn/vdl/karajan/Monitor.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/Monitor.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/karajan/Monitor.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -37,13 +37,9 @@
 import java.net.ServerSocket;
 import java.net.Socket;
 import java.util.ArrayList;
-import java.util.HashMap;
-import java.util.HashSet;
 import java.util.Iterator;
-import java.util.LinkedList;
 import java.util.List;
 import java.util.Map;
-import java.util.Set;
 
 import javax.swing.BorderFactory;
 import javax.swing.JButton;
@@ -67,6 +63,7 @@
 import org.griphyn.vdl.mapping.ArrayDataNode;
 import org.griphyn.vdl.mapping.DSHandle;
 import org.griphyn.vdl.mapping.DependentException;
+import org.griphyn.vdl.mapping.MappingParam;
 import org.griphyn.vdl.mapping.Path;
 
 public class Monitor implements ActionListener, MouseListener {
@@ -228,6 +225,9 @@
 		for (Map.Entry<DSHandle, Future> en : copy.entrySet()) {
 			Future f = en.getValue();
 			AbstractDataNode handle = (AbstractDataNode) en.getKey();
+			if (handle.isClosed()) {
+				continue;
+			}
 			String value = "-";
 			try {
 				if (handle.getValue() != null) {
@@ -244,8 +244,10 @@
 			    ps.println(handle.getType() + " " + handle.getDisplayableName() + " " + value + " " + f);
 			}
 			catch (Exception e) {
-			    ps.println(handle.getDisplayableName() + " - error");
-			    e.printStackTrace(ps);
+				if (!handle.isClosed()) {
+				    ps.println(handle.getDisplayableName() + " - error");
+				    e.printStackTrace(ps);
+				}
 			}
 			ps.println("----");
 		}
@@ -280,9 +282,9 @@
     }
 
     public static String varWithLine(DSHandle value) {
-		String line = value.getRoot().getParam("line");
+		String line = value.getRoot().getParam(MappingParam.SWIFT_LINE);
 		Path path = value.getPathFromRoot();
-		return value.getRoot().getParam("dbgname") + 
+		return value.getRoot().getParam(MappingParam.SWIFT_DBGNAME) + 
             (value == value.getRoot() ? "" : (path.isArrayIndex(0) ? path : "." + path)) + 
             (line == null ? "" : " (declared on line " + line + ")");
     }

Modified: trunk/src/org/griphyn/vdl/karajan/lib/CreateArray.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/lib/CreateArray.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/karajan/lib/CreateArray.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -17,7 +17,6 @@
 
 package org.griphyn.vdl.karajan.lib;
 
-import java.util.Collections;
 import java.util.HashMap;
 import java.util.List;
 import java.util.Map;
@@ -28,6 +27,8 @@
 import org.globus.cog.karajan.workflow.ExecutionException;
 import org.globus.cog.karajan.workflow.futures.FutureFault;
 import org.griphyn.vdl.mapping.DSHandle;
+import org.griphyn.vdl.mapping.MappingParam;
+import org.griphyn.vdl.mapping.MappingParamSet;
 import org.griphyn.vdl.mapping.Path;
 import org.griphyn.vdl.mapping.RootArrayDataNode;
 import org.griphyn.vdl.type.Field;
@@ -102,9 +103,9 @@
 
     private void setMapper(DSHandle handle) {
         // slap a concurrent mapper on this
-        Map<String, Object> params = new HashMap<String, Object>();
-        params.put("descriptor", "concurrent_mapper");
-        params.put("dbgname", "arrayexpr");
+        MappingParamSet params = new MappingParamSet();
+        params.set(MappingParam.SWIFT_DESCRIPTOR, "concurrent_mapper");
+        params.set(MappingParam.SWIFT_DBGNAME, "arrayexpr");
         handle.init(params);
     }
 

Modified: trunk/src/org/griphyn/vdl/karajan/lib/IsLogged.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/lib/IsLogged.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/karajan/lib/IsLogged.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -29,6 +29,7 @@
 import org.globus.cog.karajan.workflow.ExecutionException;
 import org.globus.cog.karajan.workflow.nodes.restartLog.LogEntry;
 import org.griphyn.vdl.mapping.DSHandle;
+import org.griphyn.vdl.mapping.MappingParam;
 import org.griphyn.vdl.mapping.Path;
 
 public class IsLogged extends VDLFunction {
@@ -51,7 +52,7 @@
 	
 	public static boolean isLogged(VariableStack stack, DSHandle var, Path path) throws ExecutionException {
 	    path = var.getPathFromRoot().append(path);
-        LogEntry entry = LogEntry.build(var.getRoot().getParam("swift#restartid") + "." + path.stringForm());
+        LogEntry entry = LogEntry.build(var.getRoot().getParam(MappingParam.SWIFT_RESTARTID) + "." + path.stringForm());
         Map map = getLogData(stack);
         boolean found = false;
         synchronized (map) {

Modified: trunk/src/org/griphyn/vdl/karajan/lib/LogVar.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/lib/LogVar.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/karajan/lib/LogVar.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -27,6 +27,7 @@
 import org.globus.cog.karajan.workflow.ExecutionException;
 import org.globus.cog.karajan.workflow.nodes.restartLog.RestartLog;
 import org.griphyn.vdl.mapping.DSHandle;
+import org.griphyn.vdl.mapping.MappingParam;
 import org.griphyn.vdl.mapping.Path;
 
 public class LogVar extends VDLFunction {
@@ -57,7 +58,7 @@
         } else {
             annotation = "unmapped";
         }
-        RestartLog.LOG_CHANNEL.ret(stack, var.getRoot().getParam("swift#restartid")
+        RestartLog.LOG_CHANNEL.ret(stack, var.getRoot().getParam(MappingParam.SWIFT_RESTARTID)
                 + "." + path.stringForm() + "!" + annotation);
 	}
 }

Modified: trunk/src/org/griphyn/vdl/karajan/lib/New.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/lib/New.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/karajan/lib/New.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -20,22 +20,22 @@
  */
 package org.griphyn.vdl.karajan.lib;
 
-import java.util.HashMap;
 import java.util.Iterator;
 import java.util.List;
 import java.util.Map;
 
 import org.apache.log4j.Logger;
-
 import org.globus.cog.karajan.arguments.Arg;
 import org.globus.cog.karajan.stack.VariableStack;
 import org.globus.cog.karajan.util.TypeUtil;
 import org.globus.cog.karajan.workflow.ExecutionException;
 import org.griphyn.vdl.mapping.DSHandle;
+import org.griphyn.vdl.mapping.ExternalDataNode;
+import org.griphyn.vdl.mapping.MappingParam;
+import org.griphyn.vdl.mapping.MappingParamSet;
 import org.griphyn.vdl.mapping.Path;
 import org.griphyn.vdl.mapping.RootArrayDataNode;
 import org.griphyn.vdl.mapping.RootDataNode;
-import org.griphyn.vdl.mapping.ExternalDataNode;
 import org.griphyn.vdl.mapping.file.ConcurrentMapper;
 import org.griphyn.vdl.type.Type;
 import org.griphyn.vdl.type.Types;
@@ -64,35 +64,34 @@
 		String dbgname = TypeUtil.toString(OA_DBGNAME.getValue(stack));
 		String waitfor = (String) OA_WAITFOR.getValue(stack);
 		String line = (String) getProperty("_defline");
+		
+		MappingParamSet mps = new MappingParamSet();
+		mps.setAll(mapping);
 
-		if (mapping == null) {
-			mapping = new HashMap<String, Object>();
-		}
-
 		if (dbgname != null) {
-			mapping.put("dbgname", dbgname);
+			mps.set(MappingParam.SWIFT_DBGNAME, dbgname);
 		}
 		
 		if (line != null) {
-		    mapping.put("line", line);
+		    mps.set(MappingParam.SWIFT_LINE, line);
 		}
 
-		mapping.put("swift#restartid", getThreadPrefix(stack) + ":" + dbgname);
+		mps.set(MappingParam.SWIFT_RESTARTID, getThreadPrefix(stack) + ":" + dbgname);
 
 		if (waitfor != null) {
-			mapping.put("waitfor", waitfor);
+			mps.set(MappingParam.SWIFT_WAITFOR, waitfor);
 		}
 
 		if (typename == null && value == null) {
 			throw new ExecutionException("You must specify either a type or a value");
 		}
 	
-		String mapper = (String) mapping.get("descriptor");
+		String mapper = (String) mps.get(MappingParam.SWIFT_DESCRIPTOR);
 		if ("concurrent_mapper".equals(mapper)) {
 		    String threadPrefix = getThreadPrefix(stack);
-		    ConcurrentMapper.PARAM_THREAD_PREFIX.setValue(mapping, threadPrefix);
+		    mps.set(ConcurrentMapper.PARAM_THREAD_PREFIX, threadPrefix);
 		}
-		mapping.put("#basedir", stack.getExecutionContext().getBasedir());
+		mps.set(MappingParam.SWIFT_BASEDIR, stack.getExecutionContext().getBasedir());
 		
 		try {
 			Type type;
@@ -139,14 +138,14 @@
 					handle.closeShallow();
 				}
 
-				handle.init(mapping);
+				handle.init(mps);
 			}
 			else if (value instanceof DSHandle) {
 				handle = (DSHandle) value;
 			}
 			else {
 				handle = new RootDataNode(type);
-				handle.init(mapping);
+				handle.init(mps);
 				if (value != null) {
 					handle.setValue(internalValue(type, value));
 				}

Modified: trunk/src/org/griphyn/vdl/karajan/lib/NiceName.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/lib/NiceName.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/karajan/lib/NiceName.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -25,6 +25,7 @@
 import org.globus.cog.karajan.workflow.ExecutionException;
 import org.griphyn.vdl.mapping.DSHandle;
 import org.griphyn.vdl.mapping.InvalidPathException;
+import org.griphyn.vdl.mapping.MappingParam;
 import org.griphyn.vdl.mapping.Path;
 
 public class NiceName extends VDLFunction {
@@ -39,7 +40,7 @@
 			DSHandle field = var.getField(path);
 			Path p = field.getPathFromRoot();
 			if (p.equals(Path.EMPTY_PATH)) {
-				Object dbgname = field.getRoot().getParam("dbgname");
+				Object dbgname = field.getRoot().getParam(MappingParam.SWIFT_DBGNAME);
 				if (dbgname == null) {
 					return "tmp"+field.getRoot().hashCode();
 				}
@@ -48,7 +49,7 @@
 				}
 			}
 			else {
-				return field.getRoot().getParam("dbgname") + "." + p;
+				return field.getRoot().getParam(MappingParam.SWIFT_DBGNAME) + "." + p;
 			}
 		}
 		catch (InvalidPathException e) {

Modified: trunk/src/org/griphyn/vdl/karajan/lib/PartialCloseDataset.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/lib/PartialCloseDataset.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/karajan/lib/PartialCloseDataset.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -22,6 +22,7 @@
 import org.globus.cog.karajan.stack.VariableStack;
 import org.globus.cog.karajan.workflow.ExecutionException;
 import org.griphyn.vdl.mapping.DSHandle;
+import org.griphyn.vdl.mapping.MappingParam;
 
 import java.util.StringTokenizer;
 import java.util.List;
@@ -73,7 +74,7 @@
 			    logger.debug("Adding token "+closeID+" with hash "+closeID.hashCode());
 			}
 
-			String needToWaitFor = var.getParam("waitfor");
+			String needToWaitFor = var.getParam(MappingParam.SWIFT_WAITFOR);
 			logger.debug("need to wait for " + needToWaitFor);
 			StringTokenizer stok = new StringTokenizer(needToWaitFor, " ");
 			while(stok.hasMoreTokens()) {

Modified: trunk/src/org/griphyn/vdl/karajan/lib/SetFieldValue.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/lib/SetFieldValue.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/karajan/lib/SetFieldValue.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -37,6 +37,7 @@
 import org.griphyn.vdl.mapping.DSHandle;
 import org.griphyn.vdl.mapping.InvalidPathException;
 import org.griphyn.vdl.mapping.Mapper;
+import org.griphyn.vdl.mapping.MappingParam;
 import org.griphyn.vdl.mapping.Path;
 import org.griphyn.vdl.type.Type;
 
@@ -84,7 +85,7 @@
 	}
 
 	private String getVarName(DSHandle var) {
-	    String name = var.getRoot().getParam("dbgname");
+	    String name = var.getRoot().getParam(MappingParam.SWIFT_DBGNAME);
         if (var == var.getRoot()) {
             return name;
         }

Modified: trunk/src/org/griphyn/vdl/mapping/AbstractDataNode.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/AbstractDataNode.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/AbstractDataNode.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -87,9 +87,13 @@
         }
     }
 
-    public void init(Map<String, Object> params) {
+    public void init(MappingParamSet params) {
         throw new UnsupportedOperationException();
     }
+    
+    public final void init(Map<String, Object> params) {
+        throw new UnsupportedOperationException();
+    }
 
     public Type getType() {
         return field.getType();
@@ -193,9 +197,9 @@
     }
 
     public String getDisplayableName() {
-        String prefix = getRoot().getParam("dbgname");
+        String prefix = getRoot().getParam(MappingParam.SWIFT_DBGNAME);
         if (prefix == null) {
-            prefix = getRoot().getParam("prefix");
+            prefix = getRoot().getParam(PARAM_PREFIX);
         }
         if (prefix == null) {
             prefix = "?";

Modified: trunk/src/org/griphyn/vdl/mapping/AbstractMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/AbstractMapper.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/AbstractMapper.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -17,9 +17,6 @@
 
 package org.griphyn.vdl.mapping;
 
-import java.util.HashMap;
-import java.util.Map;
-
 import org.apache.log4j.Logger;
 import org.griphyn.vdl.mapping.file.FileGarbageCollector;
 
@@ -33,25 +30,25 @@
 
 	public static final Logger logger = Logger.getLogger(AbstractMapper.class);
 	public static final MappingParam PARAM_INPUT = new MappingParam("input", Boolean.FALSE);
-	protected Map<String, Object> params;
+	protected MappingParamSet params;
 
-	public synchronized void setParam(String name, Object value) {
+	public synchronized void setParam(MappingParam param, Object value) {
 		if (params == null) {
-			params = new HashMap<String, Object>();
+			params = new MappingParamSet();
 		}
-		params.put(name, value);
+		params.set(param, value);
 	}
 
-	public synchronized Object getParam(String name) {
+	public synchronized Object getParam(MappingParam param) {
 		if (params != null) {
-			return params.get(name);
+			return params.get(param);
 		}
 		else {
 			return null;
 		}
 	}
 
-	public void setParams(Map<String, Object> params) {
+	public void setParams(MappingParamSet params) {
 		this.params = params;
 	}
 

Modified: trunk/src/org/griphyn/vdl/mapping/DSHandle.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/DSHandle.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/DSHandle.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -47,7 +47,7 @@
      */
     public Type getType();
 
-    public void init(Map<String, Object> params);
+    public void init(MappingParamSet params);
 
     public DSHandle getRoot();
 
@@ -90,7 +90,7 @@
 
     public void set(DSHandle svar);
 
-    public String getParam(String name);
+    public String getParam(MappingParam name);
 
     public boolean isClosed();
 

Modified: trunk/src/org/griphyn/vdl/mapping/DataNode.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/DataNode.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/DataNode.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -48,7 +48,7 @@
 		this.parent = parent;
 	}
 
-	public String getParam(String name) {
+	public String getParam(MappingParam p) {
 		return null;
 	}
 }

Modified: trunk/src/org/griphyn/vdl/mapping/ExternalDataNode.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/ExternalDataNode.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/ExternalDataNode.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -39,14 +39,14 @@
 
 	private static final String datasetIDPartialID = Loader.getUUID();
 	
-	private Map<String, Object> params;
+	private MappingParamSet params;
 
 	public ExternalDataNode() {
 	    super(new FieldImpl("", Types.EXTERNAL));
 	}
 
 	@Override
-    public void init(Map<String, Object> params) {
+    public void init(MappingParamSet params) {
         this.params = params;
     }
 
@@ -113,10 +113,10 @@
 	    return null;
 	}
 
-    public String getParam(String name) {
+    public String getParam(MappingParam p) {
         if (params == null) {
             return null;
         }
-        return (String) params.get(name);
+        return (String) params.get(p);
     }
 }

Modified: trunk/src/org/griphyn/vdl/mapping/Mapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/Mapper.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/Mapper.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -18,7 +18,6 @@
 package org.griphyn.vdl.mapping;
 
 import java.util.Collection;
-import java.util.Map;
 
 /** This interface must be implemented by a Java class that represents
     a Swift mapper between SwiftScript variables and external data
@@ -55,11 +54,11 @@
      */
     boolean isStatic();
 
-    void setParams(Map<String, Object> params);
+    void setParams(MappingParamSet params);
 
-    void setParam(String name, Object value);
+    void setParam(MappingParam p, Object value);
 
-    Object getParam(String name);
+    Object getParam(MappingParam name);
 
     /**
      * Specifies whether paths mapped by this mapper can be re-mapped

Modified: trunk/src/org/griphyn/vdl/mapping/MapperFactory.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/MapperFactory.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/MapperFactory.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -62,8 +62,7 @@
 		registerMapper("test_mapper", TestMapper.class);
 	}
 
-	public synchronized static Mapper getMapper(String type, 
-	                                            Map<String,Object> params) 
+	public synchronized static Mapper getMapper(String type, MappingParamSet params) 
 	throws InvalidMapperException {
 		Class<Mapper> cls = mappers.get(type);
 		if (cls == null) {

Modified: trunk/src/org/griphyn/vdl/mapping/MappingParam.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/MappingParam.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/MappingParam.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -17,8 +17,6 @@
 
 package org.griphyn.vdl.mapping;
 
-import java.util.Map;
-
 import org.griphyn.vdl.type.Types;
 
 /** The MappingParam class provides helper methods to deal with
@@ -28,6 +26,16 @@
   * retrieve parameters in the mapper code.
   */
 public class MappingParam {
+    public static final MappingParam SWIFT_LINE = new MappingParam("swift#line");
+    public static final MappingParam SWIFT_DBGNAME = new MappingParam("swift#dbgname");
+    public static final MappingParam SWIFT_RESTARTID = new MappingParam("swift#restartid");
+    public static final MappingParam SWIFT_WAITFOR = new MappingParam("swift#waitfor");
+    public static final MappingParam SWIFT_BASEDIR = new MappingParam("swift#basedir");
+    public static final MappingParam SWIFT_DESCRIPTOR = new MappingParam("swift#descriptor");
+    public static final MappingParam SWIFT_INPUT = new MappingParam("swift#input");
+    public static final MappingParam SWIFT_HANDLE = new MappingParam("swift#handle");
+    
+    
 	private final String name;
 	private Object defValue;
 	private boolean defSet;
@@ -57,7 +65,7 @@
 	  * will be returned.
 	  */
 	public Object getValue(Mapper mapper) {
-		Object value = mapper.getParam(name);
+		Object value = mapper.getParam(this);
 		if (value instanceof AbstractDataNode) {
 			AbstractDataNode handle = (AbstractDataNode) value;
 			handle.waitFor();
@@ -82,8 +90,8 @@
 		}
 	}
 	
-	public Object getValue(Map<String, Object> params) {
-        Object value = params.get(name);
+	public Object getValue(MappingParamSet params) {
+        Object value = params.get(this);
         if (value instanceof AbstractDataNode) {
             AbstractDataNode handle = (AbstractDataNode) value;
             handle.waitFor();
@@ -108,7 +116,7 @@
 	/** return the raw value of this parameter. Defaulting and type
 	  * conversion will not occur. */
 	public Object getRawValue(Mapper mapper) {
-		return mapper.getParam(name);
+		return mapper.getParam(this);
 	}
 
 	/** Returns the mapper parameter as a String. Other data types will be
@@ -121,7 +129,7 @@
 		return String.valueOf(value);
 	}
 	
-	public String getStringValue(Map params) {
+	public String getStringValue(MappingParamSet params) {
         Object value = getValue(params);
         if (value == null) {
             return null;
@@ -130,15 +138,15 @@
     }
 
 	public void setValue(Mapper mapper, Object value) {
-		mapper.setParam(name, value);
+		mapper.setParam(this, value);
 	}
 
 	public boolean isPresent(Mapper mapper) {
-		return mapper.getParam(name) != null;
+		return mapper.getParam(this) != null;
 	}
 
-	public boolean isPresent(Map map) {
-		return map.containsKey(name);
+	public boolean isPresent(MappingParamSet map) {
+		return map.isPresent(this);
 	}
 
 
@@ -178,8 +186,8 @@
 		}
 	}
 
-	public void setValue(Map map, Object value) {
-		map.put(name, value);
+	public void setValue(MappingParamSet map, Object value) {
+	    map.set(this, value);
 	}
 
 	public String toString() {

Added: trunk/src/org/griphyn/vdl/mapping/MappingParamSet.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/MappingParamSet.java	                        (rev 0)
+++ trunk/src/org/griphyn/vdl/mapping/MappingParamSet.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -0,0 +1,50 @@
+/*
+ * Created on Sep 14, 2012
+ */
+package org.griphyn.vdl.mapping;
+
+import java.util.Collection;
+import java.util.HashMap;
+import java.util.Map;
+
+public class MappingParamSet {
+    private Map<String, Object> params;
+    
+    public MappingParamSet() {
+        params = new HashMap<String, Object>();
+    }
+
+    public void set(MappingParam p, Object value) {
+        params.put(p.getName(), value);
+    }
+
+    public void setAll(Map<String, Object> m) {
+        if (m != null) {
+            for (Map.Entry<String, Object> e : m.entrySet()) {
+                params.put(e.getKey(), e.getValue());
+            }
+        }
+    }
+
+    public Object get(MappingParam p) {
+        return params.get(p.getName());
+    }
+
+    public boolean isPresent(MappingParam p) {
+        return params.containsKey(p.getName());
+    }
+
+    public AbstractDataNode getFirstOpenParamValue() {
+        for (Map.Entry<String, Object> entry : params.entrySet()) {
+            Object v = entry.getValue();
+            if (v instanceof AbstractDataNode && !((AbstractDataNode) v).isClosed()) {
+                return (AbstractDataNode) v;        
+            }
+        }
+        return null;
+    }
+
+    public Collection<String> names() {
+        return params.keySet();
+    }
+}

Modified: trunk/src/org/griphyn/vdl/mapping/RootArrayDataNode.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/RootArrayDataNode.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/RootArrayDataNode.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -33,7 +33,7 @@
     
 	private boolean initialized = false;
 	private Mapper mapper;
-	private Map<String, Object> params;
+	private MappingParamSet params;
 	private AbstractDataNode waitingMapperParam;
 
 	/**
@@ -43,7 +43,7 @@
 		super(Field.Factory.createField(null, type), null, null);
 	}
 
-	public void init(Map<String, Object> params) {
+	public void init(MappingParamSet params) {
 		this.params = params;
 		if (this.params == null) {
 			initialized();
@@ -57,16 +57,14 @@
 		if (logger.isDebugEnabled()) {
 		    logger.debug("innerInit: " + this);
 		}
+	    
+		waitingMapperParam = params.getFirstOpenParamValue();
+        if (waitingMapperParam != null) {
+            waitingMapperParam.getFutureWrapper().addModificationAction(this, null);
+            return;
+        }
 	    
-	    for (Map.Entry<String, Object> entry : params.entrySet()) {
-			Object v = entry.getValue();
-			if (v instanceof AbstractDataNode && !((AbstractDataNode) v).isClosed()) {
-				waitingMapperParam = (AbstractDataNode) v;
-				waitingMapperParam.getFutureWrapper().addModificationAction(this, null);
-				return;
-			}
-		}
-		String desc = (String) params.get("descriptor");
+		String desc = (String) params.get(MappingParam.SWIFT_DESCRIPTOR);
 		if (desc == null) {
 			initialized();
 			return;
@@ -99,11 +97,11 @@
 	    innerInit();
     }
 
-	public String getParam(String name) {
+	public String getParam(MappingParam p) {
 		if (params == null) {
 			return null;
 		}
-		return (String) params.get(name);
+		return (String) params.get(p);
 	}
 
 	public DSHandle getRoot() {

Modified: trunk/src/org/griphyn/vdl/mapping/RootDataNode.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/RootDataNode.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/RootDataNode.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -32,11 +32,11 @@
 
 public class RootDataNode extends AbstractDataNode implements FutureListener {
 
-    static Logger logger = Logger.getLogger(RootDataNode.class); 
+    static Logger logger = Logger.getLogger(RootDataNode.class);
     
 	private boolean initialized=false;
 	private Mapper mapper;
-	private Map<String, Object> params;
+	private MappingParamSet params;
 	private AbstractDataNode waitingMapperParam;
 
 	public RootDataNode(Type type) {
@@ -49,7 +49,7 @@
 	    setValue(value);
 	}
 
-	public void init(Map<String,Object> params) {
+	public void init(MappingParamSet params) {
 		this.params = params;
 		if(this.params == null) { 
 			initialized();
@@ -61,17 +61,13 @@
 	/** must have this.params set to the appropriate parameters before
 	    being called. */
 	private synchronized void innerInit() {
-	    for (Object v : params.values()) {
-			if(v instanceof AbstractDataNode && !((AbstractDataNode) v).isClosed()) {
-			    if (logger.isDebugEnabled()) {
-			        logger.debug("addListener: " + this + " " + v);
-			    }
-			    waitingMapperParam = (AbstractDataNode) v;
-                waitingMapperParam.getFutureWrapper().addModificationAction(this, null);
-				return;
-			}
-		}
-		String desc = (String) params.get("descriptor");
+	    waitingMapperParam = params.getFirstOpenParamValue();
+	    if (waitingMapperParam != null) {
+            waitingMapperParam.getFutureWrapper().addModificationAction(this, null);
+            return;
+	    }
+	    
+		String desc = (String) params.get(MappingParam.SWIFT_DESCRIPTOR);
 		if (desc == null) {
 			initialized();
 			return;
@@ -111,23 +107,10 @@
 	}
 
 
-	static protected void checkInputs(Map<String, Object> params, Mapper mapper, AbstractDataNode root) {
-		String input = (String) params.get("input");
+	static protected void checkInputs(MappingParamSet params, Mapper mapper, AbstractDataNode root) {
+		String input = (String) params.get(MappingParam.SWIFT_INPUT);
 		if (input != null && Boolean.valueOf(input.trim()).booleanValue()) {
-		    for (Path p : mapper.existing()) {
-				try {
-					DSHandle field = root.getField(p);
-					field.closeShallow();
-					if (logger.isInfoEnabled()) {
-						logger.info("Found data " + root + "." + p);
-					}
-				}
-				catch (InvalidPathException e) {
-				    throw new IllegalStateException("Structure of mapped data is " +
-				    		"incompatible with the mapped variable type: " + e.getMessage());
-				}
-			}
-		    root.closeDeep();
+			addExisting(mapper, root);
 			checkConsistency(root);
 		}
 		else if (mapper.isStatic()) {
@@ -164,7 +147,24 @@
 		}
 	}
 
-	public static void checkConsistency(DSHandle handle) {
+	private static void addExisting(Mapper mapper, AbstractDataNode root) {
+		for (Path p : mapper.existing()) {
+            try {
+                DSHandle field = root.getField(p);
+                field.closeShallow();
+                if (logger.isInfoEnabled()) {
+                    logger.info("Found data " + root + "." + p);
+                }
+            }
+            catch (InvalidPathException e) {
+                throw new IllegalStateException("Structure of mapped data is " +
+                        "incompatible with the mapped variable type: " + e.getMessage());
+            }
+        }
+        root.closeDeep();
+    }
+
+    public static void checkConsistency(DSHandle handle) {
 		if (handle.getType().isArray()) {
 			// any number of indices is ok
 			try {
@@ -197,11 +197,11 @@
 		}
 	}
 
-	public String getParam(String name) {
+	public String getParam(MappingParam p) {
 		if (params == null) {
 			return null;
 		}
-		return (String) params.get(name);
+		return (String) params.get(p);
 	}
 
 	public DSHandle getRoot() {

Modified: trunk/src/org/griphyn/vdl/mapping/file/AbstractFileMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/file/AbstractFileMapper.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/file/AbstractFileMapper.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -25,7 +25,6 @@
 import java.util.Collection;
 import java.util.Iterator;
 import java.util.List;
-import java.util.Map;
 
 import org.apache.log4j.Logger;
 import org.globus.cog.util.Base64;
@@ -34,6 +33,7 @@
 import org.griphyn.vdl.mapping.AbstractMapper;
 import org.griphyn.vdl.mapping.InvalidMappingParameterException;
 import org.griphyn.vdl.mapping.MappingParam;
+import org.griphyn.vdl.mapping.MappingParamSet;
 import org.griphyn.vdl.mapping.Path;
 import org.griphyn.vdl.mapping.PhysicalFormat;
 
@@ -99,7 +99,7 @@
 		this.elementMapper = elementMapper;
 	}
 
-	public void setParams(Map<String,Object> params) {
+	public void setParams(MappingParamSet params) {
 		super.setParams(params);
 		if (PARAM_SUFFIX.isPresent(this)) {
 			String suffix = PARAM_SUFFIX.getStringValue(this);
@@ -136,7 +136,7 @@
 		Iterator<Path.Entry> pi = path.iterator();
 		int level = 0, tokenCount = path.size();
 		while (pi.hasNext()) {
-			Path.Entry nextPathElement = (Path.Entry) pi.next();
+			Path.Entry nextPathElement = pi.next();
 			if (nextPathElement.isIndex()) {
 			    Comparable<?> key = nextPathElement.getKey();
 			    String f, token;
@@ -262,7 +262,7 @@
 	}
 
 	private String getVarName() {
-        AbstractDataNode var = (AbstractDataNode) getParam("handle");
+        AbstractDataNode var = (AbstractDataNode) getParam(MappingParam.SWIFT_HANDLE);
         return var == null ? "" : var.getDisplayableName();
     }
 

Modified: trunk/src/org/griphyn/vdl/mapping/file/CSVMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/file/CSVMapper.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/file/CSVMapper.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -17,29 +17,30 @@
 
 package org.griphyn.vdl.mapping.file;
 
-import java.io.BufferedReader;
-import java.io.FileNotFoundException;
-import java.io.FileReader;
-import java.io.IOException;
-import java.util.ArrayList;
-import java.util.Collection;
-import java.util.HashMap;
-import java.util.Iterator;
-import java.util.List;
-import java.util.Map;
-import java.util.StringTokenizer;
+import java.io.BufferedReader;
+import java.io.FileNotFoundException;
+import java.io.FileReader;
+import java.io.IOException;
+import java.util.ArrayList;
+import java.util.Collection;
+import java.util.HashMap;
+import java.util.Iterator;
+import java.util.List;
+import java.util.Map;
+import java.util.StringTokenizer;
+
+import org.griphyn.vdl.mapping.AbsFile;
+import org.griphyn.vdl.mapping.AbstractMapper;
+import org.griphyn.vdl.mapping.DSHandle;
+import org.griphyn.vdl.mapping.GeneralizedFileFormat;
+import org.griphyn.vdl.mapping.InvalidMappingParameterException;
+import org.griphyn.vdl.mapping.Mapper;
+import org.griphyn.vdl.mapping.MappingParam;
+import org.griphyn.vdl.mapping.MappingParamSet;
+import org.griphyn.vdl.mapping.Path;
+import org.griphyn.vdl.mapping.PhysicalFormat;
+import org.griphyn.vdl.type.Types;
 
-import org.griphyn.vdl.mapping.AbsFile;
-import org.griphyn.vdl.mapping.AbstractMapper;
-import org.griphyn.vdl.mapping.DSHandle;
-import org.griphyn.vdl.mapping.GeneralizedFileFormat;
-import org.griphyn.vdl.mapping.InvalidMappingParameterException;
-import org.griphyn.vdl.mapping.Mapper;
-import org.griphyn.vdl.mapping.MappingParam;
-import org.griphyn.vdl.mapping.Path;
-import org.griphyn.vdl.mapping.PhysicalFormat;
-import org.griphyn.vdl.type.Types;
-
 public class CSVMapper extends AbstractMapper {
 	public static final MappingParam PARAM_FILE = new MappingParam("file");
 
@@ -68,7 +69,7 @@
 	/** whether the CSV file has been read already. */
 	private boolean read = false;
 
-	public void setParams(Map params) {
+	public void setParams(MappingParamSet params) {
 		super.setParams(params);
 		if (!PARAM_FILE.isPresent(this)) {
 			throw new InvalidMappingParameterException("CSV mapper must have a file parameter.");

Modified: trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/file/ConcurrentMapper.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -41,7 +41,7 @@
 		super(new ConcurrentElementMapper());
 	}
 
-	public void setParams(Map params) {
+	public void setParams(MappingParamSet params) {
 		String prefix = PARAM_PREFIX.getStringValue(params);
 		prefix = "_concurrent/" + (prefix == null ? "" : prefix + "-") + 
 		    PARAM_THREAD_PREFIX.getValue(params);

Modified: trunk/src/org/griphyn/vdl/mapping/file/ExternalMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/file/ExternalMapper.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/file/ExternalMapper.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -17,26 +17,27 @@
 
 package org.griphyn.vdl.mapping.file;
 
-import java.io.BufferedReader;
-import java.io.File;
-import java.io.IOException;
-import java.io.InputStream;
-import java.io.InputStreamReader;
-import java.util.ArrayList;
-import java.util.Collection;
-import java.util.HashMap;
-import java.util.HashSet;
-import java.util.List;
-import java.util.Map;
-import java.util.Set;
+import java.io.BufferedReader;
+import java.io.File;
+import java.io.IOException;
+import java.io.InputStream;
+import java.io.InputStreamReader;
+import java.util.ArrayList;
+import java.util.Collection;
+import java.util.HashMap;
+import java.util.HashSet;
+import java.util.List;
+import java.util.Map;
+import java.util.Set;
+
+import org.apache.log4j.Logger;
+import org.griphyn.vdl.mapping.AbsFile;
+import org.griphyn.vdl.mapping.AbstractMapper;
+import org.griphyn.vdl.mapping.MappingParam;
+import org.griphyn.vdl.mapping.MappingParamSet;
+import org.griphyn.vdl.mapping.Path;
+import org.griphyn.vdl.mapping.PhysicalFormat;
 
-import org.apache.log4j.Logger;
-import org.griphyn.vdl.mapping.AbsFile;
-import org.griphyn.vdl.mapping.AbstractMapper;
-import org.griphyn.vdl.mapping.MappingParam;
-import org.griphyn.vdl.mapping.Path;
-import org.griphyn.vdl.mapping.PhysicalFormat;
-
 public class ExternalMapper extends AbstractMapper {
 	public static final Logger logger = Logger.getLogger(ExternalMapper.class);
 
@@ -44,36 +45,22 @@
 	private Map<String, Path> rmap;
 
 	public static final MappingParam PARAM_EXEC = new MappingParam("exec");
-	public static final MappingParam PARAM_BASEDIR = new MappingParam("#basedir", null);
 
-	private static Set<String> ignored;
-
-	static {
-		ignored = new HashSet<String>();
-		ignored.add("exec");
-		ignored.add("input");
-		ignored.add("dbgname");
-		ignored.add("descriptor");
-		ignored.add("#basedir");
-		ignored.add("waitfor");
-		ignored.add("swift#restartid");
-	}
-
 	private static final String[] STRING_ARRAY = new String[0];
 
-	public void setParams(Map<String, Object> params) {
+	public void setParams(MappingParamSet params) {
 		super.setParams(params);
 		map = new HashMap<Path, AbsFile>();
 		rmap = new HashMap<String, Path>();
 		String exec = PARAM_EXEC.getStringValue(this);
-		String bdir = PARAM_BASEDIR.getStringValue(this);
+		String bdir = MappingParam.SWIFT_BASEDIR.getStringValue(this);
 		if (bdir != null && !exec.startsWith("/")) {
 			exec = bdir + File.separator + exec;
 		}
 		List<String> cmd = new ArrayList<String>();
 		cmd.add(exec);
-		for (String name : params.keySet()) {
-			if (!ignored.contains(name)) {
+		for (String name : params.names()) {
+			if (!name.contains("#") && !name.equals("exec")) {
 				MappingParam tp = new MappingParam(name);
 				cmd.add('-' + name);
 				cmd.add(tp.getStringValue(this));
@@ -81,12 +68,12 @@
 		}
 		try {
 		    if (logger.isDebugEnabled()) {
-		        logger.debug("invoking external mapper for " + getParam("dbgname") + ": " + cmd);
+		        logger.debug("invoking external mapper for " + getParam(MappingParam.SWIFT_DBGNAME) + ": " + cmd);
 		    }
 			Process p = Runtime.getRuntime().exec(cmd.toArray(STRING_ARRAY));
 			List<String> lines = fetchOutput(p.getInputStream());
 			if (logger.isDebugEnabled()) {
-			    logger.debug("external mapper for " + getParam("dbgname") + " output: " + lines);
+			    logger.debug("external mapper for " + getParam(MappingParam.SWIFT_DBGNAME) + " output: " + lines);
 			}
 			int ec = p.waitFor();
 			if (ec != 0) {

Modified: trunk/src/org/griphyn/vdl/mapping/file/FixedArrayFileMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/file/FixedArrayFileMapper.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/file/FixedArrayFileMapper.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -20,13 +20,13 @@
 import java.util.ArrayList;
 import java.util.Collection;
 import java.util.List;
-import java.util.Map;
 import java.util.StringTokenizer;
 
 import org.griphyn.vdl.mapping.AbsFile;
 import org.griphyn.vdl.mapping.AbstractMapper;
 import org.griphyn.vdl.mapping.InvalidMappingParameterException;
 import org.griphyn.vdl.mapping.MappingParam;
+import org.griphyn.vdl.mapping.MappingParamSet;
 import org.griphyn.vdl.mapping.Path;
 import org.griphyn.vdl.mapping.PhysicalFormat;
 
@@ -40,7 +40,7 @@
 		super();
 	}
 
-	public void setParams(Map params) {
+	public void setParams(MappingParamSet params) {
 		super.setParams(params);
 		String cfiles = PARAM_FILES.getStringValue(this);
 		if (cfiles == null) {

Modified: trunk/src/org/griphyn/vdl/mapping/file/RegularExpressionMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/file/RegularExpressionMapper.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/file/RegularExpressionMapper.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -17,21 +17,22 @@
 
 package org.griphyn.vdl.mapping.file;
 
-import java.util.Arrays;
-import java.util.Collection;
-import java.util.Collections;
-import java.util.HashMap;
-import java.util.Map;
-import java.util.regex.Matcher;
-import java.util.regex.Pattern;
+import java.util.Arrays;
+import java.util.Collection;
+import java.util.Collections;
+import java.util.HashMap;
+import java.util.Map;
+import java.util.regex.Matcher;
+import java.util.regex.Pattern;
+
+import org.griphyn.vdl.mapping.AbsFile;
+import org.griphyn.vdl.mapping.AbstractMapper;
+import org.griphyn.vdl.mapping.DSHandle;
+import org.griphyn.vdl.mapping.MappingParam;
+import org.griphyn.vdl.mapping.MappingParamSet;
+import org.griphyn.vdl.mapping.Path;
+import org.griphyn.vdl.mapping.PhysicalFormat;
 
-import org.griphyn.vdl.mapping.AbsFile;
-import org.griphyn.vdl.mapping.AbstractMapper;
-import org.griphyn.vdl.mapping.DSHandle;
-import org.griphyn.vdl.mapping.MappingParam;
-import org.griphyn.vdl.mapping.Path;
-import org.griphyn.vdl.mapping.PhysicalFormat;
-
 public class RegularExpressionMapper extends AbstractMapper {
 	public static final MappingParam PARAM_SOURCE = new MappingParam("source");
 	public static final MappingParam PARAM_MATCH = new MappingParam("match");
@@ -40,18 +41,18 @@
 	public RegularExpressionMapper() {
 	}
 
-	public void setParams(Map params) {
+	public void setParams(MappingParamSet params) {
 		super.setParams(params);
 		if (!PARAM_MATCH.isPresent(this)) {
 			throw new RuntimeException("Missing parameter match!");
 		}
 	}
 
-	public Collection existing() {
+	public Collection<Path> existing() {
 		if (exists(Path.EMPTY_PATH))
 			return Arrays.asList(new Path[] { Path.EMPTY_PATH });
 		else {
-			return Collections.EMPTY_LIST;
+			return Collections.emptyList();
 		}
 	}
 
@@ -97,11 +98,13 @@
 
 	public static void main(String[] args) {
 		RegularExpressionMapper reMapper = new RegularExpressionMapper();
-		Map params = new HashMap();
+		Map<String, Object> params = new HashMap<String, Object>();
 		params.put("source", "2mass-j1223.fits");
 		params.put("match", "(.*)\\.(.*)");
-		params.put("transform", "\\1_area.\\2");
-		reMapper.setParams(params);
+		params.put("transform", "\\1_area.\\2");
+		MappingParamSet mps = new MappingParamSet();
+		mps.setAll(params);
+		reMapper.setParams(mps);
 		System.out.println(reMapper.map(Path.EMPTY_PATH));
 	}
 }

Modified: trunk/src/org/griphyn/vdl/mapping/file/SimpleFileMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/file/SimpleFileMapper.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/file/SimpleFileMapper.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -20,9 +20,8 @@
  */
 package org.griphyn.vdl.mapping.file;
 
-import java.util.Map;
-
 import org.griphyn.vdl.mapping.MappingParam;
+import org.griphyn.vdl.mapping.MappingParamSet;
 
 public class SimpleFileMapper extends AbstractFileMapper {
 	public static final MappingParam PARAM_PADDING = new MappingParam("padding", new Integer(4));
@@ -31,7 +30,7 @@
 		super();
 	}
 
-	public void setParams(Map params) {
+	public void setParams(MappingParamSet params) {
 		super.setParams(params);
 		int precision = PARAM_PADDING.getIntValue(this);
 		setElementMapper(new DefaultFileNameElementMapper(precision));

Modified: trunk/src/org/griphyn/vdl/mapping/file/StructuredRegularExpressionMapper.java
===================================================================
--- trunk/src/org/griphyn/vdl/mapping/file/StructuredRegularExpressionMapper.java	2012-09-15 08:49:25 UTC (rev 5926)
+++ trunk/src/org/griphyn/vdl/mapping/file/StructuredRegularExpressionMapper.java	2012-09-15 08:59:46 UTC (rev 5927)
@@ -17,24 +17,23 @@
 
 package org.griphyn.vdl.mapping.file;
 
-import java.util.ArrayList;
-import java.util.Collection;
-import java.util.Collections;
-import java.util.Iterator;
-import java.util.Map;
-import java.util.regex.Matcher;
-import java.util.regex.Pattern;
+import java.util.ArrayList;
+import java.util.Collection;
+import java.util.Collections;
+import java.util.Iterator;
+import java.util.regex.Matcher;
+import java.util.regex.Pattern;
+
+import org.apache.log4j.Logger;
+import org.griphyn.vdl.mapping.AbsFile;
+import org.griphyn.vdl.mapping.DSHandle;
+import org.griphyn.vdl.mapping.HandleOpenException;
+import org.griphyn.vdl.mapping.InvalidPathException;
+import org.griphyn.vdl.mapping.MappingParam;
+import org.griphyn.vdl.mapping.MappingParamSet;
+import org.griphyn.vdl.mapping.Path;
+import org.griphyn.vdl.mapping.PhysicalFormat;
 
-import org.apache.log4j.Logger;
-
-import org.griphyn.vdl.mapping.AbsFile;
-import org.griphyn.vdl.mapping.DSHandle;
-import org.griphyn.vdl.mapping.HandleOpenException;
-import org.griphyn.vdl.mapping.InvalidPathException;
-import org.griphyn.vdl.mapping.MappingParam;
-import org.griphyn.vdl.mapping.Path;
-import org.griphyn.vdl.mapping.PhysicalFormat;
-
 public class StructuredRegularExpressionMapper extends AbstractFileMapper {
 
         public static final Logger logger =
@@ -47,32 +46,32 @@
 	public StructuredRegularExpressionMapper() {
 	}
 
-	public void setParams(Map params) {
+	public void setParams(MappingParamSet params) {
 		super.setParams(params);
 		if (!PARAM_MATCH.isPresent(this)) {
 			throw new RuntimeException("Missing parameter match!");
 		}
 	}
 
-	public Collection existing() {
+	public Collection<Path> existing() {
 
 		DSHandle sourceHandle = (DSHandle) PARAM_SOURCE.getRawValue(this);
 
-		Collection output = new ArrayList();
-		Collection sourceFields;
+		Collection<Path> output = new ArrayList<Path>();
+		Collection<DSHandle> sourceFields;
 		try {
 			sourceFields = sourceHandle.getFields(Path.CHILDREN);
 		}
 		catch (InvalidPathException ipe) {
-			return Collections.EMPTY_LIST;
+			return Collections.emptyList();
 		}
 		catch (HandleOpenException hoe) {
 			throw new RuntimeException(
 					"Handle open. Throwing this exception may not be the right thing to do. TODO");
 		}
-		Iterator i = sourceFields.iterator();
+		Iterator<DSHandle> i = sourceFields.iterator();
 		while (i.hasNext()) {
-			DSHandle f = (DSHandle) i.next();
+			DSHandle f = i.next();
 			output.add(f.getPathFromRoot());
 		}
 



From hategan at ci.uchicago.edu  Sat Sep 15 16:06:09 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Sat, 15 Sep 2012 16:06:09 -0500 (CDT)
Subject: [Swift-commit] r5928 - trunk/libexec
Message-ID: <20120915210609.653049CCA5@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-15 16:06:09 -0500 (Sat, 15 Sep 2012)
New Revision: 5928

Modified:
   trunk/libexec/vdl.k
Log:
use swift#descriptor in vdl.k

Modified: trunk/libexec/vdl.k
===================================================================
--- trunk/libexec/vdl.k	2012-09-15 08:59:46 UTC (rev 5927)
+++ trunk/libexec/vdl.k	2012-09-15 21:06:09 UTC (rev 5928)
@@ -65,7 +65,7 @@
 		)
 
 		element(mapping, [descriptor, ...]
-			mapping=map(map:entry("descriptor", descriptor), each(...))
+			mapping=map(map:entry("swift#descriptor", descriptor), each(...))
 		)
 
 		element(parameter, [name, value]



From hategan at ci.uchicago.edu  Sat Sep 15 16:09:21 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Sat, 15 Sep 2012 16:09:21 -0500 (CDT)
Subject: [Swift-commit] r5929 - trunk/libexec
Message-ID: <20120915210921.0A5FF9CCA5@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-15 16:09:20 -0500 (Sat, 15 Sep 2012)
New Revision: 5929

Modified:
   trunk/libexec/execute-default.k
Log:
removed temporary logging statement

Modified: trunk/libexec/execute-default.k
===================================================================
--- trunk/libexec/execute-default.k	2012-09-15 21:06:09 UTC (rev 5928)
+++ trunk/libexec/execute-default.k	2012-09-15 21:09:20 UTC (rev 5929)
@@ -34,7 +34,6 @@
 					)
 					catch(".*"
 						log(LOG:INFO, "END_FAILURE thread={#thread} tr={tr}")
-						log(LOG:WARN, "EXCEPTION {exception}")
 						vdl:setprogress("Failed")
 						if(
 							vdl:configProperty("lazy.errors") == "false" then(



From davidk at ci.uchicago.edu  Tue Sep 18 14:30:14 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Tue, 18 Sep 2012 14:30:14 -0500 (CDT)
Subject: [Swift-commit] r5931 - in SwiftApps/CMTS/scaling: . conf
Message-ID: <20120918193014.A70969CC97@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-18 14:30:14 -0500 (Tue, 18 Sep 2012)
New Revision: 5931

Added:
   SwiftApps/CMTS/scaling/namd_wrapper.sh
Modified:
   SwiftApps/CMTS/scaling/conf/grotthuss.cf
   SwiftApps/CMTS/scaling/conf/grotthuss.xml
   SwiftApps/CMTS/scaling/scaling.swift
Log:
namd wrapper


Modified: SwiftApps/CMTS/scaling/conf/grotthuss.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/grotthuss.cf	2012-09-18 16:10:38 UTC (rev 5930)
+++ SwiftApps/CMTS/scaling/conf/grotthuss.cf	2012-09-18 19:30:14 UTC (rev 5931)
@@ -7,5 +7,4 @@
 provider.staging.pin.swiftfiles=false
 use.wrapper.staging=false
 
-#app rmsd=$PWD/../rmsd.sh
-#app plot_pd=$PWD/../plot_pd.pl
+#app namd_wrapper=$PWD/../namd_wrapper.sh

Modified: SwiftApps/CMTS/scaling/conf/grotthuss.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/grotthuss.xml	2012-09-18 16:10:38 UTC (rev 5930)
+++ SwiftApps/CMTS/scaling/conf/grotthuss.xml	2012-09-18 19:30:14 UTC (rev 5931)
@@ -7,7 +7,7 @@
   <profile key="jobsPerNode" namespace="globus">8</profile>
   <profile key="slots" namespace="globus">1</profile>
   <profile key="maxNodes" namespace="globus">1</profile>
-  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="queue" namespace="globus">compute</profile>
   <profile key="jobThrottle" namespace="karajan">5.99</profile>
   <profile key="initialScore" namespace="karajan">10000</profile>
   <profile key="count" namespace="globus">1</profile>

Added: SwiftApps/CMTS/scaling/namd_wrapper.sh
===================================================================
--- SwiftApps/CMTS/scaling/namd_wrapper.sh	                        (rev 0)
+++ SwiftApps/CMTS/scaling/namd_wrapper.sh	2012-09-18 19:30:14 UTC (rev 5931)
@@ -0,0 +1,10 @@
+#!/bin/bash
+
+echo Args are: $@
+echo Node file is: $PBS_NODEFILE
+echo Contents of nodefile: $( cat $PBS_NODEFILE )
+
+sed -ei 's/_WORK_/$PWD/g' h0_eq.conf
+
+mpiexec namd2 h0_eq.conf
+


Property changes on: SwiftApps/CMTS/scaling/namd_wrapper.sh
___________________________________________________________________
Added: svn:executable
   + *

Modified: SwiftApps/CMTS/scaling/scaling.swift
===================================================================
--- SwiftApps/CMTS/scaling/scaling.swift	2012-09-18 16:10:38 UTC (rev 5930)
+++ SwiftApps/CMTS/scaling/scaling.swift	2012-09-18 19:30:14 UTC (rev 5931)
@@ -20,8 +20,8 @@
 file system_restart <"h0_eq.0.restart.xsc">;
 
 foreach nodes in [minNodes:maxNodes:delta] {
-   file output <single_file_mapper; file=@strcat("logs/scaling-", nodes, ".out.txt")>;
-   file error <single_file_mapper; file=@strcat("logs/scaling-", nodes, ".err.txt")>;
+   file output <single_file_mapper; file=@strcat("logs/h0scale.", nodes, ".out")>;
+   file error <single_file_mapper; file=@strcat("logs/h0scale.", nodes, ".err")>;
    (output, error) = namd_wrapper(nodes, psf, pdb, coord_restart, velocity_restart, system_restart);
 }
 



From davidk at ci.uchicago.edu  Tue Sep 18 14:33:39 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Tue, 18 Sep 2012 14:33:39 -0500 (CDT)
Subject: [Swift-commit] r5932 - SwiftApps/CMTS/scaling/input_files
Message-ID: <20120918193339.9B0839CC97@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-18 14:33:39 -0500 (Tue, 18 Sep 2012)
New Revision: 5932

Added:
   SwiftApps/CMTS/scaling/input_files/h0_eq.conf
Log:
namd config file


Added: SwiftApps/CMTS/scaling/input_files/h0_eq.conf
===================================================================
--- SwiftApps/CMTS/scaling/input_files/h0_eq.conf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/input_files/h0_eq.conf	2012-09-18 19:33:39 UTC (rev 5932)
@@ -0,0 +1,109 @@
+############################################################
+## JOB DESCRIPTION                                         ##
+#############################################################
+
+# Minimization and equilibration of waters with 
+# protein held fixed to reduce artifacts
+
+set WORK	   _WORK_
+
+#############################################################
+## ADJUSTABLE PARAMETERS                                   ##
+#############################################################
+
+structure          $WORK/h0_solvion.psf
+coordinates        $WORK/h0_solvion.pdb
+
+#############################################################
+# Output Names                                             ##
+#############################################################
+set basename       h0_eq.JOB
+outputName         $WORK/OUT/$basename
+DCDfile            $WORK/OUT/$basename.dcd
+restartname        $WORK/RESTART/$basename.restart
+
+# Initial temperature
+set temperature    310
+
+# Continuing a job from the restart files
+if {1} {
+set inputname      h0_eq.0 
+binCoordinates     $WORK/RESTART/$inputname.restart.coor
+binVelocities      $WORK/RESTART/$inputname.restart.vel  
+extendedSystem     $WORK/RESTART/$inputname.restart.xsc
+}
+
+firsttimestep 	  0  		      
+
+#############################################################
+## SIMULATION PARAMETERS                                   ##
+#############################################################
+
+# Input
+paraTypeCharmm      on
+parameters          $WORK/par_all22_prot.inp
+
+# Periodic Boundary Conditions from extended system cell (.xsc) 
+wrapWater           on
+wrapAll             on
+
+
+# Force-Field Parameters
+exclude             scaled1-4
+1-4scaling          1.0
+cutoff              12.0
+switching           on
+switchdist          10.0
+pairlistdist        13.5
+
+# Integrator Parameters
+timestep            2.0  ;# 2fs/step
+rigidBonds          all  ;# needed for 2fs steps
+nonbondedFreq       2
+fullElectFrequency  2
+stepspercycle       20
+
+PME                 yes
+PMEPencils          16
+PMETolerance     1.0e-6
+PMEInterpOrder   4
+PMEGridSpacing   1.0
+
+# Constant Temperature Control
+langevin            on    ;# do langevin dynamics
+langevinDamping     .5     ;# damping coefficient (gamma) of 5/ps
+langevinTemp        $temperature
+langevinHydrogen    off
+
+# Constant Pressure Control (variable volume)
+if {0} {
+useGroupPressure      yes ;# needed for 2fs steps
+useFlexibleCell       no  ;# no for water box, yes for membrane
+useConstantArea       no  ;# no for water box, yes for membrane
+
+langevinPiston        on
+langevinPistonTarget  1.01325 ;#  in bar -> 1 atm
+langevinPistonPeriod  2000.0
+langevinPistonDecay   2000.0
+langevinPistonTemp    $temperature
+}
+
+restartfreq        20     ;# 1000steps =  every 2ps
+dcdfreq            20
+xstFreq            20
+outputEnergies     20
+outputPressure     20
+
+
+#############################################################
+## EXTRA PARAMETERS                                        ##
+#############################################################
+
+# Put here any custom parameters that are specific to 
+# this job (e.g., SMD, TclForces, etc...)
+
+#############################################################
+## EXECUTION SCRIPT                                        ##
+#############################################################
+
+run 5000



From hategan at ci.uchicago.edu  Tue Sep 18 16:47:01 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Tue, 18 Sep 2012 16:47:01 -0500 (CDT)
Subject: [Swift-commit] r5933 - trunk/libexec
Message-ID: <20120918214701.491E69CC97@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-18 16:47:01 -0500 (Tue, 18 Sep 2012)
New Revision: 5933

Modified:
   trunk/libexec/vdl-int.k
Log:
changed wrapper transfer failure log message from WARN to INFO (so that it does not appear on stdout)

Modified: trunk/libexec/vdl-int.k
===================================================================
--- trunk/libexec/vdl-int.k	2012-09-18 19:33:39 UTC (rev 5932)
+++ trunk/libexec/vdl-int.k	2012-09-18 21:47:01 UTC (rev 5933)
@@ -404,8 +404,7 @@
 				task:transfer(srchost=rhost, srcdir=srcdir, srcfile=recfile, destdir="{VDL:SCRIPTNAME}-{VDL:RUNID}.d/")
 				(
 					maybe(file:remove(recfile))
-					log(LOG:WARN, "Failed to transfer wrapper log for job {jobid}")
-					log(LOG:DEBUG, "Exception for wrapper log failure from {srcdir} on {rhost}: ", exception)
+					log(LOG:INFO, "Failed to transfer wrapper log for job {jobid} from {srcdir} on {rhost}", exception)
 				)
 			)
 			recfile



From hategan at ci.uchicago.edu  Tue Sep 18 23:24:57 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Tue, 18 Sep 2012 23:24:57 -0500 (CDT)
Subject: [Swift-commit] r5934 - trunk/src/org/griphyn/vdl/karajan/lib
Message-ID: <20120919042457.5526B9CC9C@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-18 23:24:57 -0500 (Tue, 18 Sep 2012)
New Revision: 5934

Modified:
   trunk/src/org/griphyn/vdl/karajan/lib/TCProfile.java
Log:
fix setting of dynamic attributes that are passed to execute() as arguments

Modified: trunk/src/org/griphyn/vdl/karajan/lib/TCProfile.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/lib/TCProfile.java	2012-09-18 21:47:01 UTC (rev 5933)
+++ trunk/src/org/griphyn/vdl/karajan/lib/TCProfile.java	2012-09-19 04:24:57 UTC (rev 5934)
@@ -22,6 +22,7 @@
 
 import java.util.HashMap;
 import java.util.HashSet;
+import java.util.Iterator;
 import java.util.List;
 import java.util.Map;
 import java.util.Set;
@@ -199,14 +200,25 @@
 		}
 	}
 	
-	private void addAttributes(NamedArguments named, 
-	                           Map<String,Object> attrs) {
+	private void addAttributes(NamedArguments named, Map<String,Object> attrs) {
 	    if (logger.isDebugEnabled()) {
 	        logger.debug("Attributes: " + attrs);
 	    }
-	    if (attrs == null || attrs.size() == 0) {
+	    if (attrs == null) {
 	        return;
 	    }
+	    Iterator<Map.Entry<String, Object>> i = attrs.entrySet().iterator();
+	    while (i.hasNext()) {
+	        Map.Entry<String, Object> e = i.next();
+	        Arg a = PROFILE_T.get(e.getKey());
+	        if (a != null) {
+	            named.add(a, e.getValue());
+	            i.remove();
+	        }
+	    }
+	    if (attrs.size() == 0) {
+	        return;
+	    }
 	    named.add(GridExec.A_ATTRIBUTES, attrs);
 	}
 



From davidk at ci.uchicago.edu  Thu Sep 20 12:09:45 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Thu, 20 Sep 2012 12:09:45 -0500 (CDT)
Subject: [Swift-commit] r5936 - in SwiftApps/CMTS/scaling: . conf
Message-ID: <20120920170945.EA9159CC97@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-20 12:09:45 -0500 (Thu, 20 Sep 2012)
New Revision: 5936

Modified:
   SwiftApps/CMTS/scaling/conf/grotthuss.cf
   SwiftApps/CMTS/scaling/namd_wrapper.sh
Log:
Updated config for grotthuss


Modified: SwiftApps/CMTS/scaling/conf/grotthuss.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/grotthuss.cf	2012-09-20 15:45:29 UTC (rev 5935)
+++ SwiftApps/CMTS/scaling/conf/grotthuss.cf	2012-09-20 17:09:45 UTC (rev 5936)
@@ -1,6 +1,6 @@
 wrapperlog.always.transfer=true
 sitedir.keep=true
-execution.retries=10
+execution.retries=0
 lazy.errors=true
 status.mode=provider
 use.provider.staging=false
@@ -8,3 +8,4 @@
 use.wrapper.staging=false
 
 #app namd_wrapper=$PWD/../namd_wrapper.sh
+#app plot=$PWD/../plot.sh

Modified: SwiftApps/CMTS/scaling/namd_wrapper.sh
===================================================================
--- SwiftApps/CMTS/scaling/namd_wrapper.sh	2012-09-20 15:45:29 UTC (rev 5935)
+++ SwiftApps/CMTS/scaling/namd_wrapper.sh	2012-09-20 17:09:45 UTC (rev 5936)
@@ -5,4 +5,4 @@
 
 echo Arguments are: $@
 sed -e "s/_JOB_/$numNodes/g" h0_eq.conf > $namdConf
-mpiexec namd2 $namdConf
+mpiexec -machinefile $PBS_NODEFILE namd2 $namdConf



From davidk at ci.uchicago.edu  Thu Sep 20 13:16:57 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Thu, 20 Sep 2012 13:16:57 -0500 (CDT)
Subject: [Swift-commit] r5937 - SwiftApps/CMTS
Message-ID: <20120920181657.4CE8E9CC97@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-20 13:16:57 -0500 (Thu, 20 Sep 2012)
New Revision: 5937

Added:
   SwiftApps/CMTS/longtrajectory/
Log:
Long trajectory scripts




From davidk at ci.uchicago.edu  Thu Sep 20 13:30:21 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Thu, 20 Sep 2012 13:30:21 -0500 (CDT)
Subject: [Swift-commit] r5938 - SwiftApps/CMTS/scaling/conf
Message-ID: <20120920183021.A5F039CC97@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-20 13:30:21 -0500 (Thu, 20 Sep 2012)
New Revision: 5938

Added:
   SwiftApps/CMTS/scaling/conf/midway.cf
   SwiftApps/CMTS/scaling/conf/midway.xml
Log:
Midway configs


Added: SwiftApps/CMTS/scaling/conf/midway.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/midway.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/midway.cf	2012-09-20 18:30:21 UTC (rev 5938)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app namd_wrapper=$PWD/../namd_wrapper.sh
+#app plot=$PWD/../plot.sh

Added: SwiftApps/CMTS/scaling/conf/midway.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/midway.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/midway.xml	2012-09-20 18:30:21 UTC (rev 5938)
@@ -0,0 +1,22 @@
+<config>
+  <pool handle="pbs">
+    <execution provider="slurm" url="none" jobmanager="local:slurm"/>
+    <profile namespace="globus" key="jobsPerNode">16</profile>
+    <profile namespace="globus" key="ppn">16</profile>
+    <profile namespace="globus" key="maxTime">3600</profile>
+    <profile namespace="globus" key="maxWallTime">00:10:00</profile>
+    <profile namespace="globus" key="slots">4</profile>
+    <profile namespace="globus" key="nodeGranularity">1</profile>
+    <profile namespace="globus" key="maxNodes">1</profile>
+    <profile namespace="globus" key="lowoverallocation">100</profile>
+    <profile namespace="globus" key="highoverallocation">100</profile>
+    <profile namespace="globus" key="queue">sandyb</profile>
+    <profile namespace="globus" key="count">2</profile>
+    <profile namespace="globus" key="jobType">single</profile>
+    <profile namespace="karajan" key="jobThrottle">.15</profile>
+    <profile namespace="karajan" key="initialScore">10000</profile>
+    <filesystem provider="local" url="none"/>
+    <workdirectory>_WORK_</workdirectory>
+  </pool>
+</config>
+



From davidk at ci.uchicago.edu  Thu Sep 20 13:32:34 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Thu, 20 Sep 2012 13:32:34 -0500 (CDT)
Subject: [Swift-commit] r5939 - SwiftApps/CMTS/scaling
Message-ID: <20120920183234.D70269CC97@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-20 13:32:34 -0500 (Thu, 20 Sep 2012)
New Revision: 5939

Modified:
   SwiftApps/CMTS/scaling/plot.sh
Log:
Make plot executable



Property changes on: SwiftApps/CMTS/scaling/plot.sh
___________________________________________________________________
Added: svn:executable
   + *



From davidk at ci.uchicago.edu  Thu Sep 20 15:07:36 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Thu, 20 Sep 2012 15:07:36 -0500 (CDT)
Subject: [Swift-commit] r5940 - in SwiftApps/CMTS/scaling: . input_files
Message-ID: <20120920200736.026A39CC97@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-20 15:07:35 -0500 (Thu, 20 Sep 2012)
New Revision: 5940

Added:
   SwiftApps/CMTS/scaling/README
Modified:
   SwiftApps/CMTS/scaling/input_files/h0_eq.conf
   SwiftApps/CMTS/scaling/namd_wrapper.sh
Log:
Increase the length of the simulation
Add README


Added: SwiftApps/CMTS/scaling/README
===================================================================
--- SwiftApps/CMTS/scaling/README	                        (rev 0)
+++ SwiftApps/CMTS/scaling/README	2012-09-20 20:07:35 UTC (rev 5940)
@@ -0,0 +1,99 @@
+CMTS namd scaling tests
+=======================
+
+Overview
+--------
+This set of scripts submits jobs over different 
+numbers of CPUs in order to test scaling of a
+NAMD simulations.
+
+The user needs to supply the following files:
+NAMD psf file (h0_solvion.psf)
+NAMD pdb file (h0_solvion.pdb)
+CHARMM parameter files (par_all22_prot.inp)
+NAMD coordinate restart file (h0_eq.0.restart.coor)
+NAMD velocity restart file (h0_eq.0.restart.vel)
+NAMD system restart file (h0_eq.0.restart.xsc)
+
+These files are all located in the input_files directory.
+When the script is run, it creates configuration files
+from the template and then submits an individual job for
+each "number of nodes".
+
+When all of the jobs have run, plot.sh
+will create the data file scale.dat, which will have
+the number of CPUs and days/ns for job. 
+
+Prerequisites
+-------------
+This README will assume that runs will be started from 
+grotthuss.uchicago.edu or midway.rcc.uchicago.edu.
+
+Please ensure that namd2 and Swift are in your $PATH. These
+applications must be available from worker nodes.
+
+Grotthuss
+~~~~~~~~~
+To run on grotthuss, add the following line to $HOME/.bashrc to set the PATH:
+export PATH=/scratch/davidk/swift-trunk/cog/modules/swift/dist/swift-svn/bin:/Network/Servers/vothfile.uchicago.edu/home/davidk/namd_2.8-intel-openmpi:/Network/Servers/vothfile.uchicago.edu/home/davidk/vmd:/opt/torque/bin:$PATH
+-----
+
+You will need to create a directory called /scratch/<yourusername>:
+-----
+mkdir /scratch/yourusername
+cd /scratch/yourusername
+-----
+
+IMPORTANT: Please note that runs may fail if started from /home due to some 
+potential NFS issues, so please make sure to always use /scratch.
+
+Midway
+~~~~~~
+To run the scaling scripts on midway, add the following lines to your .bashrc
+to load the appropriate modules:
+-----
+module load swift/trunk
+module load namd
+-----
+
+Checking out scripts from SVN
+-----------------------------
+From within your scratch directory, run the following command to get a
+rmsd scripts:
+ 
+-----
+svn checkout https://svn.ci.uchicago.edu/svn/vdl2/SwiftApps/CMTS/scaling
+-----
+
+These scripts can periodically be updated by running an SVN update within
+the scaling directory:
+-----
+svn update
+-----
+
+Running Scaling tests
+---------------------
+The runscaling.sh script is used to start a run. The options you pass to 
+this script will determine how the scaling script runs.
+
+Usage: runscaling.sh [-s sitename] 
+
+The sitename option determines where a run will take place. Currently,
+there are valid options here are "grotthuss" and "midway".
+
+Example:
+
+-----
+./runscaling.sh -s grotthuss
+-----
+
+When your job has finished running for the first time, you will see that a directory 
+has been created called run001. A new directory will be created each time you run 
+the runscaling.sh script.
+
+Logs
+----
+Within each run<NNN> directory is a subdirectory called logs. This directory contains
+the standard output and standard error logs from each namd task. If you notice a job
+is failing, reference these files for more detail about what went wrong.
+

Modified: SwiftApps/CMTS/scaling/input_files/h0_eq.conf
===================================================================
--- SwiftApps/CMTS/scaling/input_files/h0_eq.conf	2012-09-20 18:32:34 UTC (rev 5939)
+++ SwiftApps/CMTS/scaling/input_files/h0_eq.conf	2012-09-20 20:07:35 UTC (rev 5940)
@@ -104,4 +104,4 @@
 ## EXECUTION SCRIPT                                        ##
 #############################################################
 
-run 500
+run 5000

Modified: SwiftApps/CMTS/scaling/namd_wrapper.sh
===================================================================
--- SwiftApps/CMTS/scaling/namd_wrapper.sh	2012-09-20 18:32:34 UTC (rev 5939)
+++ SwiftApps/CMTS/scaling/namd_wrapper.sh	2012-09-20 20:07:35 UTC (rev 5940)
@@ -5,4 +5,4 @@
 
 echo Arguments are: $@
 sed -e "s/_JOB_/$numNodes/g" h0_eq.conf > $namdConf
-mpiexec -machinefile $PBS_NODEFILE namd2 $namdConf
+mpiexec namd2 $namdConf



From davidk at ci.uchicago.edu  Thu Sep 20 15:16:33 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Thu, 20 Sep 2012 15:16:33 -0500 (CDT)
Subject: [Swift-commit] r5941 - in SwiftApps/CMTS/scaling: . docs
	docs/images docs/images/icons docs/stylesheets input_files
Message-ID: <20120920201633.CA1D19CC97@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-20 15:16:33 -0500 (Thu, 20 Sep 2012)
New Revision: 5941

Added:
   SwiftApps/CMTS/scaling/docs/
   SwiftApps/CMTS/scaling/docs/README
   SwiftApps/CMTS/scaling/docs/build_docs.sh
   SwiftApps/CMTS/scaling/docs/images/
   SwiftApps/CMTS/scaling/docs/images/icons/
   SwiftApps/CMTS/scaling/docs/images/icons/caution.png
   SwiftApps/CMTS/scaling/docs/images/icons/example.png
   SwiftApps/CMTS/scaling/docs/images/icons/home.png
   SwiftApps/CMTS/scaling/docs/images/icons/important.png
   SwiftApps/CMTS/scaling/docs/images/icons/next.png
   SwiftApps/CMTS/scaling/docs/images/icons/note.png
   SwiftApps/CMTS/scaling/docs/images/icons/prev.png
   SwiftApps/CMTS/scaling/docs/images/icons/tip.png
   SwiftApps/CMTS/scaling/docs/images/icons/up.png
   SwiftApps/CMTS/scaling/docs/images/icons/warning.png
   SwiftApps/CMTS/scaling/docs/stylesheets/
   SwiftApps/CMTS/scaling/docs/stylesheets/asciidoc.css
Modified:
   SwiftApps/CMTS/scaling/input_files/h0_eq.conf
   SwiftApps/CMTS/scaling/scaling.swift
Log:
Set PMEPencils to 0 to avoid crashes on buggy versions of namd
Doc building scripts


Added: SwiftApps/CMTS/scaling/docs/README
===================================================================
--- SwiftApps/CMTS/scaling/docs/README	                        (rev 0)
+++ SwiftApps/CMTS/scaling/docs/README	2012-09-20 20:16:33 UTC (rev 5941)
@@ -0,0 +1 @@
+link ../README
\ No newline at end of file


Property changes on: SwiftApps/CMTS/scaling/docs/README
___________________________________________________________________
Added: svn:special
   + *

Added: SwiftApps/CMTS/scaling/docs/build_docs.sh
===================================================================
--- SwiftApps/CMTS/scaling/docs/build_docs.sh	                        (rev 0)
+++ SwiftApps/CMTS/scaling/docs/build_docs.sh	2012-09-20 20:16:33 UTC (rev 5941)
@@ -0,0 +1,11 @@
+#!/bin/bash
+
+echo Converting README to HTML
+      asciidoc -a toc -a toclevels=2                            \
+               -a max-width=750px                               \
+               -a textwidth=80                                  \
+               -a stylesheet=$PWD/stylesheets/asciidoc.css	\
+               README
+
+echo Converting README to PDF
+        a2x --format=pdf --no-xmllint README


Property changes on: SwiftApps/CMTS/scaling/docs/build_docs.sh
___________________________________________________________________
Added: svn:executable
   + *

Added: SwiftApps/CMTS/scaling/docs/images/icons/caution.png
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/docs/images/icons/caution.png
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/docs/images/icons/example.png
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/docs/images/icons/example.png
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/docs/images/icons/home.png
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/docs/images/icons/home.png
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/docs/images/icons/important.png
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/docs/images/icons/important.png
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/docs/images/icons/next.png
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/docs/images/icons/next.png
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/docs/images/icons/note.png
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/docs/images/icons/note.png
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/docs/images/icons/prev.png
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/docs/images/icons/prev.png
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/docs/images/icons/tip.png
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/docs/images/icons/tip.png
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/docs/images/icons/up.png
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/docs/images/icons/up.png
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/docs/images/icons/warning.png
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/docs/images/icons/warning.png
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/docs/stylesheets/asciidoc.css
===================================================================
--- SwiftApps/CMTS/scaling/docs/stylesheets/asciidoc.css	                        (rev 0)
+++ SwiftApps/CMTS/scaling/docs/stylesheets/asciidoc.css	2012-09-20 20:16:33 UTC (rev 5941)
@@ -0,0 +1,2 @@
+a:link { color:navy; }
+a:visited { color:navy; }

Modified: SwiftApps/CMTS/scaling/input_files/h0_eq.conf
===================================================================
--- SwiftApps/CMTS/scaling/input_files/h0_eq.conf	2012-09-20 20:07:35 UTC (rev 5940)
+++ SwiftApps/CMTS/scaling/input_files/h0_eq.conf	2012-09-20 20:16:33 UTC (rev 5941)
@@ -62,7 +62,7 @@
 stepspercycle       20
 
 PME                 yes
-PMEPencils          16
+PMEPencils          0
 PMETolerance     1.0e-6
 PMEInterpOrder   4
 PMEGridSpacing   1.0

Modified: SwiftApps/CMTS/scaling/scaling.swift
===================================================================
--- SwiftApps/CMTS/scaling/scaling.swift	2012-09-20 20:07:35 UTC (rev 5940)
+++ SwiftApps/CMTS/scaling/scaling.swift	2012-09-20 20:16:33 UTC (rev 5941)
@@ -17,7 +17,7 @@
 
 # Range of nodes to test on
 int minNodes=1;
-int maxNodes=4;
+int maxNodes=5;
 int delta=1;
 
 # Files



From davidk at ci.uchicago.edu  Thu Sep 20 16:05:59 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Thu, 20 Sep 2012 16:05:59 -0500 (CDT)
Subject: [Swift-commit] r5942 - SwiftApps/CMTS/scaling
Message-ID: <20120920210559.DC5D09CC9C@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-20 16:05:59 -0500 (Thu, 20 Sep 2012)
New Revision: 5942

Modified:
   SwiftApps/CMTS/scaling/README
Log:
formatting


Modified: SwiftApps/CMTS/scaling/README
===================================================================
--- SwiftApps/CMTS/scaling/README	2012-09-20 20:16:33 UTC (rev 5941)
+++ SwiftApps/CMTS/scaling/README	2012-09-20 21:05:59 UTC (rev 5942)
@@ -8,21 +8,22 @@
 NAMD simulations.
 
 The user needs to supply the following files:
-NAMD psf file (h0_solvion.psf)
-NAMD pdb file (h0_solvion.pdb)
-CHARMM parameter files (par_all22_prot.inp)
-NAMD coordinate restart file (h0_eq.0.restart.coor)
-NAMD velocity restart file (h0_eq.0.restart.vel)
-NAMD system restart file (h0_eq.0.restart.xsc)
 
+* NAMD psf file (h0_solvion.psf)
+* NAMD pdb file (h0_solvion.pdb)
+* CHARMM parameter files (par_all22_prot.inp)
+* NAMD coordinate restart file (h0_eq.0.restart.coor)
+* NAMD velocity restart file (h0_eq.0.restart.vel)
+* NAMD system restart file (h0_eq.0.restart.xsc)
+
 These files are all located in the input_files directory.
 When the script is run, it creates configuration files
-from the template and then submits an individual job for
-each "number of nodes".
+from the template (input_files/h0_eq.conf) and then submits 
+an individual job for each "number of nodes".
 
 When all of the jobs have run, plot.sh
 will create the data file scale.dat, which will have
-the number of CPUs and days/ns for job. 
+the number of CPUs and days/ns per job. 
 
 Prerequisites
 -------------
@@ -35,6 +36,7 @@
 Grotthuss
 ~~~~~~~~~
 To run on grotthuss, add the following line to $HOME/.bashrc to set the PATH:
+-----
 export PATH=/scratch/davidk/swift-trunk/cog/modules/swift/dist/swift-svn/bin:/Network/Servers/vothfile.uchicago.edu/home/davidk/namd_2.8-intel-openmpi:/Network/Servers/vothfile.uchicago.edu/home/davidk/vmd:/opt/torque/bin:$PATH
 -----
 



From swift at ci.uchicago.edu  Thu Sep 20 20:00:09 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Thu, 20 Sep 2012 20:00:09 -0500 (CDT)
Subject: [Swift-commit] cog r3474
Message-ID: <20120921010009.87B978D00077@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3474 | hategan | 2012-09-20 19:58:25 -0500 (Thu, 20 Sep 2012) | 1 line

enable autoCA for ssh-cl
------------------------------------------------------------------------
Index: modules/provider-coaster/src/org/globus/cog/abstraction/impl/execution/coaster/ServiceManager.java
===================================================================
--- modules/provider-coaster/src/org/globus/cog/abstraction/impl/execution/coaster/ServiceManager.java	(revision 3473)
+++ modules/provider-coaster/src/org/globus/cog/abstraction/impl/execution/coaster/ServiceManager.java	(working copy)
@@ -172,7 +172,8 @@
                 logger.debug("Starting coaster service on " + contact + ". Task is " + t);
             }
             
-            boolean ssh = "ssh".equalsIgnoreCase(bootHandlerProvider);
+            boolean ssh = "ssh".equalsIgnoreCase(bootHandlerProvider) || 
+                "ssh-cl".equalsIgnoreCase(bootHandlerProvider);
             
             if (ssh) {
                 setupGSIProxy();


From swift at ci.uchicago.edu  Fri Sep 21 02:45:03 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Fri, 21 Sep 2012 02:45:03 -0500 (CDT)
Subject: [Swift-commit] cog r3475
Message-ID: <20120921074504.5ADD48D00077@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3475 | hategan | 2012-09-21 02:44:51 -0500 (Fri, 21 Sep 2012) | 1 line

fixed file lock to work with concurrent threads in the same jvm
------------------------------------------------------------------------
Index: modules/util/src/org/globus/cog/util/concurrent/FileLock.java
===================================================================
--- modules/util/src/org/globus/cog/util/concurrent/FileLock.java	(revision 3474)
+++ modules/util/src/org/globus/cog/util/concurrent/FileLock.java	(working copy)
@@ -18,6 +18,8 @@
 import java.io.IOException;
 import java.security.SecureRandom;
 import java.util.Random;
+import java.util.concurrent.locks.Lock;
+import java.util.concurrent.locks.ReentrantLock;
 
 import org.apache.log4j.Logger;
 
@@ -26,7 +28,7 @@
  * It tries to use the PID as thread identifier with fallback to random numbers.
  *
  * The Entering and Number arrays are implemented as sparse arrays of
- * files in some directory.
+ * files in some directory. The lock is not re-entrant.
  */
 public class FileLock {    
     public static final Logger logger = Logger.getLogger(FileLock.class);
@@ -36,6 +38,8 @@
     
     private int myId, myN;
     private File dir;
+    private Lock jvmLocalLock;
+    private int lockCount;
     
     public FileLock(String dir) {
         this(new File(dir));
@@ -45,6 +49,7 @@
         this.dir = dir;
         dir.mkdirs();
         this.myId = getId();
+        jvmLocalLock = new ReentrantLock();
     }
 
     private int getId() {
@@ -65,6 +70,7 @@
     }
     
     public void lock() throws IOException, InterruptedException {
+        jvmLocalLock.lock();
         write(ENTERING, myId, 1);
         write(NUMBER, myId, myN = 1 + maxNumber());
         write(ENTERING, myId, 0);
@@ -185,6 +191,51 @@
     }
 
     public void unlock() throws IOException {
-        write("locking.number", myId, 0);
+        try {
+            write("locking.number", myId, 0);
+        }
+        finally {
+            jvmLocalLock.unlock();
+        }
     }
+    
+    public static void main(String[] args) {
+        String dir = args[0];
+        int delay = Integer.parseInt(args[1]);
+        final FileLock l = new FileLock(dir);
+        try {
+            System.out.println(". " + l.getId());
+            l.lock();
+            System.out.println("+ " + l.getId());
+            try {
+                if (Math.random() < 0.1) {
+                    new Thread() {
+
+                        @Override
+                        public void run() {
+                            try {
+                                System.out.println(". " + l.getId() + "x");
+                                l.lock();
+                                System.out.println("+ " + l.getId() + "x");
+                                l.unlock();
+                                System.out.println("- " + l.getId() + "x");
+                            }
+                            catch (Exception e) {
+                                e.printStackTrace();
+                            }
+                        }
+                    }.start();
+                }
+                Thread.sleep(delay);
+            }
+            finally {
+                l.unlock();
+                System.out.println("- " + l.getId());
+            }
+        }
+        catch (Exception e) {
+            e.printStackTrace();
+            System.exit(1);
+        }
+    }
 }


From swift at ci.uchicago.edu  Sat Sep 22 19:10:14 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Sat, 22 Sep 2012 19:10:14 -0500 (CDT)
Subject: [Swift-commit] cog r3476
Message-ID: <20120923001014.F1AD18D0007A@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3476 | hategan | 2012-09-22 19:07:51 -0500 (Sat, 22 Sep 2012) | 1 line

the previous fix only worked if the same FileLock object was used for a given directory; updated to allow locking to work properly even with different FileLock objects pointing to the same directory
------------------------------------------------------------------------
Index: modules/util/src/org/globus/cog/util/concurrent/FileLock.java
===================================================================
--- modules/util/src/org/globus/cog/util/concurrent/FileLock.java	(revision 3475)
+++ modules/util/src/org/globus/cog/util/concurrent/FileLock.java	(working copy)
@@ -17,9 +17,9 @@
 import java.io.FileWriter;
 import java.io.IOException;
 import java.security.SecureRandom;
+import java.util.HashMap;
+import java.util.Map;
 import java.util.Random;
-import java.util.concurrent.locks.Lock;
-import java.util.concurrent.locks.ReentrantLock;
 
 import org.apache.log4j.Logger;
 
@@ -38,9 +38,14 @@
     
     private int myId, myN;
     private File dir;
-    private Lock jvmLocalLock;
     private int lockCount;
     
+    private static Map<File, Boolean> jvmLocalLocks;
+    
+    static {
+        jvmLocalLocks = new HashMap<File, Boolean>();
+    }
+    
     public FileLock(String dir) {
         this(new File(dir));
     }
@@ -49,7 +54,6 @@
         this.dir = dir;
         dir.mkdirs();
         this.myId = getId();
-        jvmLocalLock = new ReentrantLock();
     }
 
     private int getId() {
@@ -70,7 +74,12 @@
     }
     
     public void lock() throws IOException, InterruptedException {
-        jvmLocalLock.lock();
+        synchronized(jvmLocalLocks) {
+            while (jvmLocalLocks.containsKey(dir)) {
+                jvmLocalLocks.wait();
+            }
+            jvmLocalLocks.put(dir, Boolean.TRUE);
+        }
         write(ENTERING, myId, 1);
         write(NUMBER, myId, myN = 1 + maxNumber());
         write(ENTERING, myId, 0);
@@ -195,12 +204,15 @@
             write("locking.number", myId, 0);
         }
         finally {
-            jvmLocalLock.unlock();
+            synchronized(jvmLocalLocks) {
+                jvmLocalLocks.remove(dir);
+                jvmLocalLocks.notifyAll();
+            }
         }
     }
     
     public static void main(String[] args) {
-        String dir = args[0];
+        final String dir = args[0];
         int delay = Integer.parseInt(args[1]);
         final FileLock l = new FileLock(dir);
         try {
@@ -208,15 +220,17 @@
             l.lock();
             System.out.println("+ " + l.getId());
             try {
-                if (Math.random() < 0.1) {
+                while (Math.random() < 0.8) {
                     new Thread() {
 
                         @Override
                         public void run() {
                             try {
+                                FileLock l = new FileLock(dir);
                                 System.out.println(". " + l.getId() + "x");
                                 l.lock();
                                 System.out.println("+ " + l.getId() + "x");
+                                Thread.sleep((int) (Math.random() * 5));
                                 l.unlock();
                                 System.out.println("- " + l.getId() + "x");
                             }


From swift at ci.uchicago.edu  Sat Sep 22 22:25:03 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Sat, 22 Sep 2012 22:25:03 -0500 (CDT)
Subject: [Swift-commit] cog r3477
Message-ID: <20120923032504.395278D0007A@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3477 | hategan | 2012-09-22 22:20:49 -0500 (Sat, 22 Sep 2012) | 1 line

fix potential deadlock in shutdown when cpu is notified by both failed channel and termination of block task
------------------------------------------------------------------------
Index: modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/job/manager/Cpu.java
===================================================================
--- modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/job/manager/Cpu.java	(revision 3476)
+++ modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/job/manager/Cpu.java	(working copy)
@@ -20,12 +20,9 @@
 import org.globus.cog.abstraction.interfaces.Status;
 import org.globus.cog.abstraction.interfaces.StatusListener;
 import org.globus.cog.abstraction.interfaces.Task;
-import org.globus.cog.karajan.workflow.service.channels.ChannelListener;
-import org.globus.cog.karajan.workflow.service.channels.ChannelManager;
 import org.globus.cog.karajan.workflow.service.channels.KarajanChannel;
 import org.globus.cog.karajan.workflow.service.commands.Command;
 import org.globus.cog.karajan.workflow.service.commands.Command.Callback;
-import org.globus.cog.karajan.workflow.service.commands.HeartBeatCommand;
 
 public class Cpu implements Comparable<Cpu>, Callback, StatusListener {
     public static final Logger logger = Logger.getLogger(Cpu.class);
@@ -90,7 +87,9 @@
         return dif;
     }
 
-    public synchronized void jobTerminated() {
+    private void jobTerminated() {
+        assert Thread.holdsLock(this);
+        
         if (logger.isInfoEnabled()) {
             logger.info(block.getId() + ":" + getId() + " jobTerminated");
         }
@@ -281,13 +280,13 @@
                 return;
             }
             shutdown = true;
+    		Block block = node.getBlock();
+            done.clear();
+            if (running != null) {
+                logger.info(block.getId() + "-" + id + ": Job still running while shutting down");
+                running.fail("Shutting down worker", null);
+            }
         }
-		Block block = node.getBlock();
-        done.clear();
-        if (running != null) {
-            logger.info(block.getId() + "-" + id + ": Job still running while shutting down");
-            running.fail("Shutting down worker", null);
-        }
         node.shutdown();
     }
 
@@ -305,7 +304,7 @@
         return running;
     }
 
-    public Time getTimeLast() {
+    public synchronized Time getTimeLast() {
         if (running != null) {
             if (timelast.isGreaterThan(Time.now())) {
                 return timelast;
@@ -329,6 +328,9 @@
     }
 
     public synchronized void taskFailed(String msg, Exception e) {
+        if (shutdown) {
+            return;
+        }
 		shutdown = true;
         if (running == null) {
             if (starttime == null) {
Index: modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/job/manager/Block.java
===================================================================
--- modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/job/manager/Block.java	(revision 3476)
+++ modules/provider-coaster/src/org/globus/cog/abstraction/coaster/service/job/manager/Block.java	(working copy)
@@ -45,7 +45,7 @@
         return submitter;
     }
 
-    private int workers;
+    private int workers, workersStarting;
     private TimeInterval walltime;
     private Time endtime, starttime, deadline, creationtime;
     private final SortedSet<Cpu> scpus;
@@ -62,7 +62,7 @@
 
     private static final NumberFormat IDF = new DecimalFormat("000000");
     
-    public static volatile int requestedWorkers, activeWorkers, failedWorkers, completedWorkers, completedJobs;
+    public static int requestedWorkers, activeWorkers, failedWorkers, completedWorkers, completedJobs;
 
     public Block(String id) {
         this.id = id;
@@ -93,6 +93,9 @@
             "BLOCK_REQUESTED id=" + getId() + ", workers=" + getWorkerCount() + ", walltime="
                     + getWalltime().getSeconds());
         task = new BlockTask(this);
+        synchronized(cpus) {
+            workersStarting = workers;
+        }
         task.addStatusListener(this);
         try {
             task.initialize();
@@ -170,7 +173,7 @@
     }
 
     public void remove(Cpu cpu) {
-        synchronized (scpus) {
+        synchronized (cpus) {
             if (!scpus.remove(cpu)) {
                 CoasterService.error(16, "CPU was not in the block", new Throwable());
             }
@@ -181,7 +184,7 @@
     }
 
     public void add(Cpu cpu) {
-        synchronized (scpus) {
+        synchronized (cpus) {
             if (!scpus.add(cpu)) {
                 CoasterService.error(15, "CPU is already in the block", new Throwable());
             }
@@ -195,7 +198,7 @@
     }
 
     public void shutdownIfEmpty(Cpu cpu) {
-        synchronized (scpus) {
+        synchronized (cpus) {
             if (scpus.isEmpty()) {
                 if (logger.isInfoEnabled() && !shutdown) {
                     logger.info(this + ": all cpus are clear");
@@ -335,23 +338,24 @@
         if (logger.isInfoEnabled()) {
             logger.info("Worker task failed: " + msg, e);
         }
-        requestedWorkers -= workers;
-        activeWorkers -= workers;
+        // use auxiliary list to avoid deadlocks when
+        // cpus get notified separately by the dead channel
+        List<Cpu> cpusToNotify = new ArrayList<Cpu>();
         synchronized (cpus) {
-            synchronized (scpus) {
-                failed = true;
-                running = false;
-                for (int j = cpus.size(); j < workers; j++) {
-                    Cpu cpu = new Cpu(j, new Node(j, this, null));
-                    scpus.add(cpu);
-                    cpus.add(cpu);
-                }
-
-                for (Cpu cpu : cpus) {
-                    cpu.taskFailed(msg, e);
-                }
+            requestedWorkers -= workers;
+            activeWorkers -= workers;
+            failed = true;
+            running = false;
+            for (int j = cpus.size(); j < workersStarting; j++) {
+                Cpu cpu = new Cpu(j, new Node(j, this, null));
+                scpus.add(cpu);
+                cpus.add(cpu);
             }
+            cpusToNotify.addAll(cpus);
         }
+        for (Cpu cpu : cpusToNotify) {
+            cpu.taskFailed(msg, e);
+        }
     }
 
     public String getId() {
@@ -361,31 +365,30 @@
     public String workerStarted(String workerID,
                                 String workerHostname,
                                 ChannelContext channelContext) {
-    	activeWorkers += workers;
         synchronized (cpus) {
-            synchronized (scpus) {
-                int wid = Integer.parseInt(workerID);
-                Node n = new Node(wid, this, workerHostname,
-                                  channelContext);
-                nodes.add(n);
-                int jobsPerNode = bqp.getSettings().getJobsPerNode();
-                for (int i = 0; i < jobsPerNode; i++) {
-                    //this id scheme works out because the sid is based on the
-                    //number of cpus already added (i.e. cpus.size()).
-                    Cpu cpu = new Cpu(wid + i, n);
-                    scpus.add(cpu);
-                    cpus.add(cpu);
-                    n.add(cpu);
-                    cpu.workerStarted();
-                    if (logger.isInfoEnabled()) {
-                        logger.info("Started CPU " + cpu);
-                    }
-                }
+            int wid = Integer.parseInt(workerID);
+            Node n = new Node(wid, this, workerHostname,
+                              channelContext);
+            nodes.add(n);
+            int jobsPerNode = bqp.getSettings().getJobsPerNode();
+            workersStarting -= jobsPerNode;
+            activeWorkers += jobsPerNode;
+            for (int i = 0; i < jobsPerNode; i++) {
+                //this id scheme works out because the sid is based on the
+                //number of cpus already added (i.e. cpus.size()).
+                Cpu cpu = new Cpu(wid + i, n);
+                scpus.add(cpu);
+                cpus.add(cpu);
+                n.add(cpu);
+                cpu.workerStarted();
                 if (logger.isInfoEnabled()) {
-                    logger.info("Started worker " + this.id + ":" + IDF.format(wid));
+                    logger.info("Started CPU " + cpu);
                 }
-                return workerID;
             }
+            if (logger.isInfoEnabled()) {
+                logger.info("Started worker " + this.id + ":" + IDF.format(wid));
+            }
+            return workerID;
         }
     }
     
@@ -538,12 +541,10 @@
 
     public void removeNode(Node node) {
         synchronized(cpus) {
-            synchronized(scpus) {
-                nodes.remove(node);
-                for (Cpu cpu : node.getCpus()) {
-                    scpus.remove(cpu);
-                    cpus.remove(cpu);
-                }
+            nodes.remove(node);
+            for (Cpu cpu : node.getCpus()) {
+                scpus.remove(cpu);
+                cpus.remove(cpu);
             }
         }
         bqp.nodeRemoved(node);


From hategan at ci.uchicago.edu  Sat Sep 22 23:42:24 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Sat, 22 Sep 2012 23:42:24 -0500 (CDT)
Subject: [Swift-commit] r5943 - trunk/src/org/griphyn/vdl/engine
Message-ID: <20120923044224.57B529CCB6@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-22 23:42:23 -0500 (Sat, 22 Sep 2012)
New Revision: 5943

Modified:
   trunk/src/org/griphyn/vdl/engine/Karajan.java
Log:
enforce step being of the same type as to and from

Modified: trunk/src/org/griphyn/vdl/engine/Karajan.java
===================================================================
--- trunk/src/org/griphyn/vdl/engine/Karajan.java	2012-09-20 21:05:59 UTC (rev 5942)
+++ trunk/src/org/griphyn/vdl/engine/Karajan.java	2012-09-23 04:42:23 UTC (rev 5943)
@@ -1440,11 +1440,14 @@
 			if (!fromType.equals(toType)) {
 			    throw new CompilationException("To and from range values must have the same type");
             }
+			if (stepST != null && !datatype(stepST).equals(fromType)) {
+			    throw new CompilationException("Step (" + datatype(stepST) + 
+			            ") must be of the same type as from and to (" + toType + ")");
+			}
 			if (stepST == null && (!fromType.equals("int") || !toType.equals("int"))) {
 				throw new CompilationException("Step in range specification can be omitted only when from and to types are int");
 			}
-			else if ((fromType.equals("int") && toType.equals("int")) &&
-					(stepST == null || datatype(stepST).equals("int"))) {
+			else if (fromType.equals("int") && toType.equals("int")) {
 				st.setAttribute("datatype", "int[int]");
 			}
 			else if (fromType.equals("float") && toType.equals("float") &&



From hategan at ci.uchicago.edu  Mon Sep 24 15:27:29 2012
From: hategan at ci.uchicago.edu (hategan at ci.uchicago.edu)
Date: Mon, 24 Sep 2012 15:27:29 -0500 (CDT)
Subject: [Swift-commit] r5944 - in trunk/src/org/griphyn/vdl: karajan util
Message-ID: <20120924202729.305A89CD2B@svn.ci.uchicago.edu>

Author: hategan
Date: 2012-09-24 15:27:28 -0500 (Mon, 24 Sep 2012)
New Revision: 5944

Modified:
   trunk/src/org/griphyn/vdl/karajan/Loader.java
   trunk/src/org/griphyn/vdl/util/VDL2Config.java
Log:
log settings on startup

Modified: trunk/src/org/griphyn/vdl/karajan/Loader.java
===================================================================
--- trunk/src/org/griphyn/vdl/karajan/Loader.java	2012-09-23 04:42:23 UTC (rev 5943)
+++ trunk/src/org/griphyn/vdl/karajan/Loader.java	2012-09-24 20:27:28 UTC (rev 5944)
@@ -199,6 +199,9 @@
             VariableStack stack = new LinkedStack(ec);
             VDL2Config config = loadConfig(ap, stack);
             addCommandLineProperties(config, ap);
+            if (logger.isDebugEnabled()) {
+                logger.debug(config);
+            }
             debugSitesText(config);
             
             if (ap.isPresent(ARG_DRYRUN)) {

Modified: trunk/src/org/griphyn/vdl/util/VDL2Config.java
===================================================================
--- trunk/src/org/griphyn/vdl/util/VDL2Config.java	2012-09-23 04:42:23 UTC (rev 5943)
+++ trunk/src/org/griphyn/vdl/util/VDL2Config.java	2012-09-24 20:27:28 UTC (rev 5944)
@@ -245,7 +245,7 @@
 	}
 	
 	public String toString() {
-		return "Swift configuration " + files;
+		return "Swift configuration (" + files + "): " + super.toString();
 	}
 
 	public Object clone() {



From lgadelha at ci.uchicago.edu  Tue Sep 25 08:24:01 2012
From: lgadelha at ci.uchicago.edu (lgadelha at ci.uchicago.edu)
Date: Tue, 25 Sep 2012 08:24:01 -0500 (CDT)
Subject: [Swift-commit] r5945 - in provenancedb: . swift_mod
Message-ID: <20120925132401.E5B2D9CC9E@svn.ci.uchicago.edu>

Author: lgadelha
Date: 2012-09-25 08:24:00 -0500 (Tue, 25 Sep 2012)
New Revision: 5945

Added:
   provenancedb/README.asciidoc
Modified:
   provenancedb/README
   provenancedb/info-to-runtime
   provenancedb/prov-to-sql.sh
   provenancedb/swift_mod/_swiftwrap_runtime_snapshots
Log:
Added documentation in asciidoc. 


Modified: provenancedb/README
===================================================================
--- provenancedb/README	2012-09-24 20:27:28 UTC (rev 5944)
+++ provenancedb/README	2012-09-25 13:24:00 UTC (rev 5945)
@@ -1,3 +1,29 @@
+MTCProv - a practical provenance query framework for many-task computing
+
+- Introduction
+
+MTCProv is a provenance management tool integrated to Swift given by the following components:
+
+1) A set of scripts for extracting provenance information from Swift's log files. The extracted data is imported into a relational database, currently PotgreSQL. where it can queried.
+
+2) A query interface for provenance with a built-in query language called SPQL (Structured Provenance Query Language). SPQL is similar to SQL except for not having FROM-clauses and join expressions on the WHERE-clause, which are automatically computed for the user. A number of functions and stored procedures that abstract common provenance query patterns are available both in SPQL and SQL.
+	
+In this section, we present the MTCProv data model for representing provenance of many-task scientific computations. This MTC provenance model is a compatible extension of the Open Provenance Model, in the sense that it is possible to export the data stored by MTCProv to an OPM-compliant graph. It addresses the characteristics of many-task computing, where concurrent component tasks are submitted to parallel and distributed computational resources.  Such resources are subject to failures, and are usually under high demand for executing tasks and transferring data. Science-level performance information, which describes the behavior of an experiment from the  point of view of the scientific domain, is critical for the management of such experiments (for instance, by determining how accurate the outcome of a scientific simulation was, and whether accuracy varies between execution environments). Recording the resource-level performance of such workloads can also assist scientist
 s in managing the life cycle of their computational experiments. In designing MTCProv, we interacted with Swift users from multiple scientific domains, including protein science, and earth sciences, and social network analysis, to support them in designing, executing and analyzing their scientific computations with Swift. From these engagements, we identified the following requirements for MTCProv:
+
+* Gather producer-consumer relationships between data sets and processes. These relationships form the core of provenance information. They enable typical provenance queries to be performed, such as determining all processes and data sets that were involved in the production of a particular data set. This in general requires traversing a graph defined by these relationships. Users should be able, for instance, to check the usage of a given file by different many-task application runs.
+
+* Gather hierarchical relationships between data sets. Swift supports hierarchical data sets, such as arrays and structures. For instance, a user can map input files stored in a given directory to an array, and later process these files in parallel using a {\tt foreach} construct. Fine-grained recording of data set usage details should be supported, so that a user can trace, for instance, that an array was passed to a procedure, and that an individual array member was used by some sub-procedure. This is usually achieved by recording constructors and accessors of arrays as processes in a provenance trace.
+
+* Gather versioned information of the specifications of many-task scientific computations and of their component applications. As the specifications of many-task computations (e.g., Swift scripts), and their component applications (e.g., Swift leaf functions) can evolve over time, scientists can benefit from keeping track of which version they are using in a given run. In some cases, the scientist also acts as the developer of a component application, which can result in frequent component application version updates during a workflow lifecycle.
+
+* Allow users to enrich their provenance records with annotations. Annotations are usually specified as key-value pairs that can be used, for instance, to record resource-level and science-level performance, like input and output scientific parameters, and usage statistics from computational resources. Annotations are useful for extending the provenance data model when required information is not captured in the standard system data flow. For instance, many scientific applications use textual configuration files to specify the parameters of a simulation. Yet automated provenance management systems usually record only the consumption of the configuration file by the scientific application, but preserve no information about its content (which is what the scientist really needs to know).
+
+* Gather runtime information about component application executions. Systems like Swift support many diverse parallel and distributed environments. Depending on the available applications at each site and on job scheduling heuristics, a computational task can be executed on a local host, a high performance computing cluster, or a remote grid or cloud site. Scientists often can benefit from having access to details about these executions, such as where each job was executed, the amount of time a job had to wait on a scheduler's queue, the duration of its actual execution, its memory and processor consumption, and the volume and rate of file system and/or network IO operations.
+
+* Provide a usable and useful query interface for provenance information. While the relational model is ideal for many aspects to store provenance relationships, it is often cumbersome to write SQL queries that require joining the many relations required to implement the OPM. For provenance to become a standard part of the e-Science methodology, it must be easy for scientists to formulate queries and interpret their outputs. Queries can often be of exploratory nature \cite{white_exploratory_2009}, where provenance information is analyzed in many steps that refine previous query outputs. Improving usability is usually achievable through the specification of a provenance query language, or by making available a set of stored procedures that abstract common provenance queries. \emph{In this work we propose a query interface which both extends and simplifies standard SQL by automating join specifications and abstracting common provenance query patterns into built-in functions}.
+
+Tutorial
+
 The file etc/provenance.config should be edited to define the local configuration. The location of the directory containing the log files should be defined in the variable LOGREPO. For instance:
 
 export LOGREPO=~/swift-logs/

Added: provenancedb/README.asciidoc
===================================================================
--- provenancedb/README.asciidoc	                        (rev 0)
+++ provenancedb/README.asciidoc	2012-09-25 13:24:00 UTC (rev 5945)
@@ -0,0 +1,252 @@
+= MTCProv - a practical provenance query framework for many-task computing =
+
+== Introduction ==
+
+MTCProv is a provenance management tool integrated to Swift given by the following components:
+
+. A set of scripts for extracting provenance information from Swift's log files. The extracted data is imported into a relational database, currently PotgreSQL. where it can queried.
+
+. A query interface for provenance with a built-in query language called SPQL (Structured Provenance Query Language). SPQL is similar to SQL except for not having +FROM+-clauses and join expressions on the +WHERE+-clause, which are automatically computed for the user. A number of functions and stored procedures that abstract common provenance query patterns are available both in SPQL and SQL.
+	
+In this section, we present the MTCProv data model for representing provenance of many-task scientific computations. This MTC provenance model is a compatible extension of the Open Provenance Model, in the sense that it is possible to export the data stored by MTCProv to an OPM-compliant graph. It addresses the characteristics of many-task computing, where concurrent component tasks are submitted to parallel and distributed computational resources.  Such resources are subject to failures, and are usually under high demand for executing tasks and transferring data. Science-level performance information, which describes the behavior of an experiment from the  point of view of the scientific domain, is critical for the management of such experiments (for instance, by determining how accurate the outcome of a scientific simulation was, and whether accuracy varies between execution environments). Recording the resource-level performance of such workloads can also assist scientist
 s in managing the life cycle of their computational experiments. In designing MTCProv, we interacted with Swift users from multiple scientific domains, including protein science, and earth sciences, and social network analysis, to support them in designing, executing and analyzing their scientific computations with Swift. From these engagements, we identified the following requirements for MTCProv:
+
+- Gather producer-consumer relationships between data sets and processes. These relationships form the core of provenance information. They enable typical provenance queries to be performed, such as determining all processes and data sets that were involved in the production of a particular data set. This in general requires traversing a graph defined by these relationships. Users should be able, for instance, to check the usage of a given file by different many-task application runs.
+
+- Gather hierarchical relationships between data sets. Swift supports hierarchical data sets, such as arrays and structures. For instance, a user can map input files stored in a given directory to an array, and later process these files in parallel using a {\tt foreach construct. Fine-grained recording of data set usage details should be supported, so that a user can trace, for instance, that an array was passed to a procedure, and that an individual array member was used by some sub-procedure. This is usually achieved by recording constructors and accessors of arrays as processes in a provenance trace.
+
+- Gather versioned information of the specifications of many-task scientific computations and of their component applications. As the specifications of many-task computations (e.g., Swift scripts), and their component applications (e.g., Swift leaf functions) can evolve over time, scientists can benefit from keeping track of which version they are using in a given run. In some cases, the scientist also acts as the developer of a component application, which can result in frequent component application version updates during a workflow lifecycle.
+
+- Allow users to enrich their provenance records with annotations. Annotations are usually specified as key-value pairs that can be used, for instance, to record resource-level and science-level performance, like input and output scientific parameters, and usage statistics from computational resources. Annotations are useful for extending the provenance data model when required information is not captured in the standard system data flow. For instance, many scientific applications use textual configuration files to specify the parameters of a simulation. Yet automated provenance management systems usually record only the consumption of the configuration file by the scientific application, but preserve no information about its content (which is what the scientist really needs to know).
+
+- Gather runtime information about component application executions. Systems like Swift support many diverse parallel and distributed environments. Depending on the available applications at each site and on job scheduling heuristics, a computational task can be executed on a local host, a high performance computing cluster, or a remote grid or cloud site. Scientists often can benefit from having access to details about these executions, such as where each job was executed, the amount of time a job had to wait on a scheduler's queue, the duration of its actual execution, its memory and processor consumption, and the volume and rate of file system and/or network IO operations.
+
+- Provide a usable and useful query interface for provenance information. While the relational model is ideal for many aspects to store provenance relationships, it is often cumbersome to write SQL queries that require joining the many relations required to implement the OPM. For provenance to become a standard part of the e-Science methodology, it must be easy for scientists to formulate queries and interpret their outputs. Queries can often be of exploratory nature, where provenance information is analyzed in many steps that refine previous query outputs. Improving usability is usually achievable through the specification of a provenance query language, or by making available a set of stored procedures that abstract common provenance queries. \emph{In this work we propose a query interface which both extends and simplifies standard SQL by automating join specifications and abstracting common provenance query patterns into built-in functions.
+
+Some of these requirements have been previously identified by Miles et al. However few works to date emphasize usability and applications of provenance represented by requirements  through , which are the main objectives of this work. As a first step toward meeting these requirements, we propose a data model for the provenance of many-task scientific computations. A UML diagram of this provenance model is presented in Figure . We simplify the UML notation to abbreviate the information that each annotated entity set (script run, function call, and variable) has one annotation entity set per data type. We define entities that correspond to the OPM notions of artifact, process, and artifact usage (either being consumed or produced by a process). These are augmented with entities used to represent many-task scientific computations, and to allow for entity annotations. Such annotations, which can be added post-execution, represent 
+information about provenance entities  such as object version tags and scientific parameters. 
+
+Some of these requirements have been previously identified by Miles et al. However few works to date emphasize usability and applications of provenance represented by requirements  through , which are the main objectives of this work. As a first step toward meeting these requirements, we propose a data model for the provenance of many-task scientific computations. A UML diagram of this provenance model is presented in Figure . We simplify the UML notation to abbreviate the information that each annotated entity set (script run, function call, and variable) has one annotation entity set per data type. We define entities that correspond to the OPM notions of artifact, process, and artifact usage (either being consumed or produced by a process). These are augmented with entities used to represent many-task scientific computations, and to allow for entity annotations. Such annotations, which can be added post-execution, represent 
+information about provenance entities  such as object version tags and scientific parameters. 
+
++script_run+: refers to the execution (successful or unsuccessful) of an entire many-task scientific computation, which in Swift is specified as the execution of a complete parallel script from start to finish. 
+
++function_call+: records calls to Swift functions. These calls take as input data sets, such as values stored in primitive variables or files referenced by mapped variables; perform some computation specified in the respective function declaration; and produce data sets as output. In Swift, function calls can represent invocations of external applications, built-in functions, and operators; each function call is associated with the script run that invoked it.
+
++app_fun_call+: represents an invocation of one component application of a many-task scientific computation. In Swift, it is generated by an invocation to an external application. External applications are listed in an application catalog along with the computational resources on which they can be executed.
+
++application_execution+: represents execution attempts of an external application. Each application function call triggers one or more execution attempts, where one (or, in the case of retries or replication, several) particular computational resource(s) will be selected to actually execute the application.
+
++runtime_info+: contains information associated with an application execution, such as resource consumption.
+
++variable+: represents data sets that were assigned to variables in a Swift script. Variable types can be atomic or composite. Atomic types are primitive types, such as integers and strings, recorded in the relation Primitive, or mapped types, recorded in the relation Mapped. Mapped types are used for declaring and accessing data that is stored in files. Composite types are given by structures and arrays. Containment relationships define a hierarchy where each variable may have child variables (when it is a structure or an array), or a parent variable (when it is a member of a collection).  A variable may have as attributes a value, when it is a primitive variable; or a filename, when it is a mapped file.
+
++annot+: is a key-value pair associated with either a +variable+, +function_call+, or +script_run+. These annotations are used to store context-specific information about the entities of the provenance data model. Examples include scientific-domain parameters, object versions, and user identities. Annotations can also be used to associate a set of runs of a script related to a particular event or study, which we refer to as a campaign.   The +dataset_in+ and +dataset_out+ relationships between +function_call+ and +variable+ define a lineage graph that can be traversed to determine ancestors or descendants of a particular entity. Process dependency and data dependency graphs are derived with transitive queries over these relationships. 
+
+The provenance model presented here is a significant refinement of a previous one used by Swift in the Third Provenance Challenge, which was shown to be similar to OPM. This similarity is retained in the current version of the model, which adds support for annotations and runtime information on component application executions. +function_call+ corresponds to OPM processes, and +variable+ corresponds to OPM artifacts as immutable data objects. The OPM entity agent controls OPM processes, e.g. starting or terminating them. While we do not explicitly define an entity type for such agents, this information can be stored in the annotation tables of the +function_call+ or +script_run+ entities. To record which users controlled each script or function call execution, one can gather the associated POSIX userids, when executions are local, or the distinguished name of network security credentials, when executions cross security domains, and store them as annotations for the 
+respective entity. This is equivalent to establishing an OPM _wasControlledBy_ relationship. The dependency relationships, _used_ and _wasGeneratedBy_, as defined in OPM, correspond to our +dataset\_in+ and +dataset\_out+ relationships, respectively. Our data model has additional entity sets to capture behavior that is specific to parallel and distributed systems, to distinguish, for instance, between application invocations and execution attempts. We currently do not directly support the OPM concept of _account_, which can describe the same computation using different levels of abstraction. However, one could use annotations to associate one or more such accounts with an execution entity. Based on the mapping to OPM described here, MTCProv provides tools for exporting the provenance database into OPM provenance graph interchange format, which provides interoperability with other OPM-compatible provenance systems.  
+
+== Design and Implementation of MTCProv
+
+In this section, we describe the design and implementation of the MTCProv provenance query framework. It consists of a set of tools used for extracting provenance information from Swift log files, and a query interface. While its log extractor is specific to Swift, the remainder of the system, including the query interface, is applicable to any parallel functional data flow execution model. The MTCProv system design is influenced by our survey of provenance queries in many-task computing, where a set of query patterns was identified. The _multiple-step relationships_ (R^*) pattern is implemented by queries that follow the transitive closure of basic provenance relationships, such as data containment hierarchies, and data derivation and consumption. The _run correlation_ (RCr) pattern is implemented by queries for correlating attributes from multiple script runs, such as annotation values or the values of function call parameters.
+
+
+=== Provenance Gathering and Storage
+
+Swift can be configured to add both prospective and retrospective provenance information to the log file it creates to track the behavior of each script run.  The provenance extraction mechanism processes these log files, filters the entries that contain provenance data, and exports this information to a relational SQL database. Each application execution is launched by a wrapper script that sets up the execution environment. We modified these scripts to also gather runtime information, such as memory consumption and processor load.  Additionally, one can define a script that generates annotations in the form of key-value pairs, to be executed immediately before the actual application. These annotations can be exported to the provenance database and associated with the respective application execution. MTCProv processes the data logged by each wrapper to extract both the runtime information and the annotations, storing them in the provenance database. Additional annotations 
 can be generated per script run 
+using _ad-hoc_ annotator scripts. In addition to retrospective provenance, MTCProv keeps prospective provenance by recording the Swift script source code, the application catalog, and the site catalog used in each script run. 
+
+Provenance information is frequently stored in a relational database. RDBMS's are well known for their reliability, performance and consistency properties. Some shortcomings of the relational data model for managing provenance are mentioned by Zhao et al., such as its use of fixed schemas, and weak support for recursive queries. Despite using a fixed schema, our data model allows for key-value annotations, which gives it some flexibility to store information not explicitly defined in the schema. The SQL:1999 standard, which is supported by many relational database management systems, has native constructs for performing recursive queries. Ordonez proposed recursive query optimizations that can enable transitive closure computation in linear time complexity on binary trees, and quadratic time complexity on sparse graphs. Relationship transitive closures, which are required by recursive R^* pattern queries, are well supported by graph-based data 
+models, however  many interesting queries require aggregation of entity attributes. Aggregate queries on a graph can support grouping node or edge attributes that are along a path. However, some provenance queries require the grouping of node attributes that are sparsely spread across a graph. These require potentially costly graph traversals, whereas in the relational data model, well-supported aggregate operations can implement such operations efficiently.  
+
+To keep track of file usage across script runs, we record its hash function value as an alternative identifier. This enables traversing the provenance graphs of different script runs by detecting file reuse. Persistent unique identifiers for files could be provided by a data curation system with support for object versioning. However, due to the heterogeneity of parallel and distributed environments, one cannot assume the availability of such systems. 
+
+
+
+It is based on runs of a sample iterative script using a different number of iterations on each run. 
+The workflow specified in the script has a structure that is commonly found in many Swift applications. In this case, the log file size tends to grow about 55\% in size when provenance gathering is enabled, but once they are exported to the provenance database they are no longer needed by MTCProv. 
+The database size scales linearly with the number of iterations in the script. The initial set up of the database, which contains information such as integrity constraints, indices, and schema, take some space in addition to the data. As the database grows, it tends to consume less space than the log file. For instance, a 10,000 iteration run of the sample script produces a 55MB log file, while the total size of a provenance database containing only this run is 42MB. In addition, successful relational parallel database techniques can partition the provenance 
+database and obtain high performance query processing. The average total time to complete a script run shows a negligible impact when provenance gathering is enabled. In a few cases the script was executed faster with provenance gathering enabled, which indicates that other factors, such as the task execution scheduling heuristics used by Swift and operating system noise, have a higher impact in the total execution time.
+
+
+
+=== Query Interface
+
+During the Third Provenance Challenge, we observed that expressing provenance queries in SQL is often cumbersome. For example, such queries require extensive use of complex relational joins, for instance, which are beyond the level of complexity that most domain scientists are willing, or have the time, to master and write. Such usability barriers are increasingly being seen as a critical issue in database management systems. Jagadish et al. propose that ease of use should be a requirement as important as functionality and performance. They observe that, even though general-purpose query languages such as SQL and XQuery allow for the design of powerful queries, they require detailed knowledge of the database schema and rather complex programming to express queries in terms of such schemas. Since databases are often normalized, data is spread through different relations requiring even more extensive use of database join operations when designing 
+queries. Some of the approaches used to improve usability are forms-based query interfaces, visual query builders, and schema summarization.
+
+In this section, we describe our structured provenance query language, SPQL for short, a component of MTCProv. It was designed to meet the requirements listed in section \ref{provmodel} and to allow for easier formation of provenance queries for the patterns identified  than can be accomplished with general purpose query languages, such as SQL. SPQL supports exploratory queries, where the user seeks information through a sequence of queries that progressively refine previous outputs, instead of having to compose many subqueries into a single complex query, as it is often the case with SQL. Even though our current implementation uses a relational database as the underlying data model for storing provenance information, it should not be dependent on it, we plan to evaluate alternative underlying data models such as graph databases, Datalog, and distributed column-oriented stores. Therefore, in the current implementation, every SPQL query is 
+translated into a SQL query that is processed by the underlying relational database. While the syntax of SPQL is by design similar to SQL, it does not require detailed knowledge of the underlying database schema for designing queries, but rather only of the entities in a simpler, higher-level abstract provenance schema, and their respective attributes. 
+
+The basic building block of a SPQL query consists of a selection query with the following format:
+
+--------------------------------------
+select (distinct) selectClause
+(where            whereClause 
+(group by         groupByClause
+(order by         orderByClause)))
+--------------------------------------
+
+This syntax is very similar to a selection query in SQL, with a critical usability benefit: hide the complexity of designing extensive join expressions. One does not need to provide all tables of the from clause. Instead, only the entity name is given and the translator reconstructs the underlying entity that was broken apart to produce the normalized schema. As in the relational data model, every query or built-in function results in a table, to preserve the power of SQL in querying results of another query. Selection queries can be composed using the usual set operations: union, intersect, and difference. A +select+ clause is a list with elements of the form +<entity set name>(.<attribute name>)+ or +<built-in function name>(.<return attribute name>)+. If attribute names are omitted, the query returns all the existing attributes of the entity set. SPQL supports the same aggregation, grouping, set 
+operation and ordering constructs provided by SQL.
+
+To simplify the schema that the user needs to understand to design queries, we used database views to define the  higher-level schema presentation shown in Figure. This abstract, OPM-compliant provenance schema, is a simplified view of the physical database schema detailed in section. It groups information related to a provenance entity set in a single relation. The annotation entity set shown is the union of the annotation entity sets of the underlying database, presented in Figure. To avoid defining one annotation table per data type, we use dynamic expression evaluation in the SPQL to SQL translator to determine the required type-specific annotation table of the underlying provenance database.
+
+Most of the query patterns identified in \cite{gadelha_provenance_2011-1} are relatively straightforward to express in a relational query language such as SQL, except for the R^* and RCr patterns, which require either recursion or extensive use of relational joins. To abstract queries that match these patterns, we included  in SPQL the following built-in functions to make these common provenance queries easier to express: 
+
+- +ancestors(object_id})+ returns a table with a single column containing the identifiers of variables and function calls that precede a particular node in a provenance graph stored in the database. 
+
+- +data_dependencies(variable_id})+, related to the previous built-in function, returns the identifiers of variables upon which +variable_id+ depends.
+
+- +function_call_dependencies(function_call_id})+ returns the identifiers of function calls upon which +function_call_id+ depends.  
+
+- +compare_run(list of <function_parameter=string | annotation_key=string)+ shows how process parameters or annotation values vary across the script runs stored in the database.
+
+The underlying SQL implementation of the +ancestor+ built-in function, below, uses recursive Common Query Expressions, which are supported in the SQL:1999 standard. It uses the +prov\_graph+ database view, which is derived from the +dataset\_in+ and +dataset_out+ tables, resulting in a table containing the edges of the provenance graph.
+
+--------------------------------------
+CREATE FUNCTION ancestors(varchar)  RETURNS SETOF varchar AS $$
+WITH RECURSIVE anc(ancestor,descendant) AS
+  (    
+       SELECT parent AS ancestor, child AS descendant 
+       FROM   prov_graph
+       WHERE child=$1
+     UNION
+       SELECT prov_graph.parent AS ancestor, 
+              anc.descendant AS descendant
+       FROM   anc, prov_graph
+       WHERE  anc.ancestor=prov_graph.child
+  )
+  SELECT ancestor FROM anc $$ ;
+--------------------------------------
+
+To further simplify query specification, SPQL uses a generic mechanism for computing the {\em from} clauses and the join expressions of the +where+ clause for the target SQL query. The SPQL to SQL query translator first scans all the entities present in the SPQL query. A shortest path containing all these entities is computed in the graph defined by the schema of the provenance database. All the entities present in this shortest path are listed in the +from+ clause of the target SQL query. The join expressions of the +where+ clause of the target query are computed using the edges of the shortest path, where each edge derives an expression that equates the attributes involved in the foreign key constraint of the entities that define the edge. While this automated join computation facilitates query design, it does somewhat reduce the expressivity of SPQL, as one is not able to perform other types of joins, such as self-joins, explicitly. However, many such queries can be expre
 ssed using subqueries, 
+which are supported by SPQL. While some of the expressive power of SQL is thus lost, we show in the sections that follow that SPQL is able to express, with far less effort and complexity, most important and useful queries that provenance query patterns require.  As a quick taste, this SPQL query returns the identifiers of the script runs that either produced or consumed the file +nr+:
+
+--------------------------------------
+select  compare_run(parameter='proteinId').run_id  where  file.name='nr';
+--------------------------------------
+
+This SPQL query is translated by MTCProv to the following SQL query:
+
+--------------------------------------
+select compare_run1.run_id
+from   select run_id, j1.value AS proteinId 
+       from compare_run_by_param('proteinId') as compare_run1,
+       run, proc, ds_use, ds, file
+where  compare_run1.run_id=run.id and ds_use.proc_id=proc.id and 
+       ds_use.ds_id=ds.id and ds.id=file.id and
+       run.id=proc.run_id and file.name='nr';
+--------------------------------------
+
+Further queries are illustrated by example in the next section. We note here that the SPQL query interface also lets the user submit standard SQL statements to query the database.
+
+== Tutorial ==
+
+MTCProv is a set of scripts, SQL functions and stored procedures, and a query interface. It extracts provenance information from Swift's log files into a relational database. The tools are downloadable through SVN with the command:
+
+--------------------------------------
+svn co https://svn.ci.uchicago.edu/svn/vdl2/provenancedb
+--------------------------------------
+
+=== Database Configuration
+
+MTCProv depends on PostgreSQL, version 9.0 or later, due to the use of _Common Table Expressions_ for computing transitive closures of data derivation relationships, supported only on these versions. The file +prov-init.sql+ contains the database schema, and the file +pql_functions.sql+ contain the function and stored procedure definitions. If the user has not created a provenance database yet, this can be done with the following commands (one may need to add "+-U+ _username_" and "+-h+ _hostname_" before the database name "+provdb+", depending on the database server configuration):
+
+--------------------------------------
+createdb provdb
+psql -f prov-init.sql provdb
+psql -f pql-functions.sql provdb
+--------------------------------------
+
+=== MTCProv Configuration
+
+The file +etc/provenance.config+ should be edited to define the database configuration. The location of the directory containing the log files should be defined in the variable +LOGREPO+. For instance:
+
+--------------------------------------
+export LOGREPO=~/swift-logs/
+--------------------------------------
+
+The command used for connecting to the database should be defined in the variable SQLCMD. For example, to connect to CI's PostgreSQL? database:
+
+--------------------------------------
+export SQLCMD="psql -h db.ci.uchicago.edu -U provdb provdb"
+--------------------------------------
+
+The script +./swift-prov-import-all-logs+ will import provenance information from the log files in +$LOGREPO+ into the database. The command line option +-rebuild+ will initialize the database before importing provenance information. 
+
+=== Swift Configuration
+
+To enable the generation of provenance information in Swift's log files the option +provenance.log+ should be set to true in +etc/swift.properties+:
+--------------------------------------
+provenance.log=true
+--------------------------------------
+
+If Swift's SVN revision is 3417 or greater, the following options should be set in +etc/log4j.properties+:
+
+--------------------------------------
+log4j.logger.swift=DEBUG
+log4j.logger.org.griphyn.vdl.karajan.lib=DEBUG
+--------------------------------------
+
+==== Enriching Provenance Data with Runtime Resource Consumption Statistics
+
+A modified version of +_swiftwrap+ can be used to gather additional information on runtime resource comsumption, such as processor, memory, I/O, and swap use. One should backup the original +_swiftwrap+ script and replace it with the modified one:
+
+--------------------------------------
+cp $SWIFT_HOME/libexec/_swiftwrap $SWIFT_HOME/libexec/_swiftwrap-backup
+cp swift_mod/_swiftwrap_runtime_snapshots $SWIFT_HOME/libexec/_swiftwrap
+--------------------------------------
+
+=== Example: MODIS
+
+Run MODIS.
+
+--------------------------------------
+swift modis.swift
+swift-prov-import-all-logs
+--------------------------------------
+
+Connect to the provenance database:
+
+--------------------------------------
+psql provdb
+--------------------------------------
+
+List runs that were imported to the database:
+
+--------------------------------------
+SELECT script_filename, swift_version, cog_version, final_state, start_time, duration
+FROM   script_run;
+
+  script_filename   | swift_version | cog_version | final_state |         start_time         | duration 
+--------------------+---------------+-------------+-------------+----------------------------+----------
+ modis.swift        | 5746          | 3371        | FAIL        | 2012-09-19 17:26:19.221-03 |    2.168
+ modis-vortex.swift | 5746          | 3371        | FAIL        | 2012-09-19 17:28:24.809-03 |  180.542
+ modis-vortex.swift | 5746          | 3371        | FAIL        | 2012-09-19 17:31:55.706-03 |  312.249
+--------------------------------------
+
+
+
+--------------------------------------
+select * from ancestors('dataset:20120919-1731-06svjllb:720000000654');
+
+                         ancestors                         
++++-----------------------------------------------------------+++
+ modis-vortex-20120919-1731-6fa0kk03:0
+ modis-vortex-20120919-1731-6fa0kk03:0-6
+ dataset:20120919-1731-06svjllb:720000000335
+ dataset:20120919-1731-06svjllb:720000000653
+ dataset:20120919-1731-06svjllb:720000000007
+ modis-vortex-20120919-1731-6fa0kk03:06svjllb:720000000335
+ dataset:20120919-1731-06svjllb:720000000336
+ dataset:20120919-1731-06svjllb:720000000337
+ ...
+ dataset:20120919-1731-06svjllb:720000000042
+ dataset:20120919-1731-06svjllb:720000000229
+ dataset:20120919-1731-06svjllb:720000000006
+(958 rows)
+--------------------------------------
+
+
+
+

Modified: provenancedb/info-to-runtime
===================================================================
--- provenancedb/info-to-runtime	2012-09-24 20:27:28 UTC (rev 5944)
+++ provenancedb/info-to-runtime	2012-09-25 13:24:00 UTC (rev 5945)
@@ -10,7 +10,7 @@
     
     if [ "X$record" != "X" ] && [ -f $record ] ; then
 	
-	grep '^RUNTIME_AGGR=' $record | sed "s/^RUNTIME_AGGR=\(.*\)$/$globalid \1/"
+	grep '^RUNTIME_INFO=' $record | sed "s/^RUNTIME_INFO=\(.*\)$/$globalid \1/"
 	
     else
 	echo no wrapper log for $id >&2

Modified: provenancedb/prov-to-sql.sh
===================================================================
--- provenancedb/prov-to-sql.sh	2012-09-24 20:27:28 UTC (rev 5944)
+++ provenancedb/prov-to-sql.sh	2012-09-25 13:24:00 UTC (rev 5945)
@@ -129,10 +129,18 @@
 echo "    - Wrapper log resource consumption info."
 if [ -f runtime.txt ]; then
     while read execute2_id runtime; do
-	for key in $(echo maxrss walltime systime usertime cpu fsin fsout timesswapped socketrecv socketsent majorpagefaults minorpagefaults contextswitchesinv contextswitchesvol); do
-	    value=$(echo $runtime | awk -F "," '{print $1}' | awk -F ":" '{print $2}')
-	    echo "INSERT INTO annot_app_exec_num VALUES ('$execute2_id','$key',$value)"  >>  /tmp/$RUNID.sql
-	done
+	timestamp=$(echo $runtime | awk -F "," '{print $1}' | awk -F ":" '{print $2}')
+	cpu_usage=$(echo $runtime | awk -F "," '{print $2}' | awk -F ":" '{print $2}')
+	max_phys_mem=$(echo $runtime | awk -F "," '{print $3}' | awk -F ":" '{print $2}')
+	max_virtual_mem=$(echo $runtime | awk -F "," '{print $4}' | awk -F ":" '{print $2}')
+	io_read_bytes=$(echo $runtime | awk -F "," '{print $5}' | awk -F ":" '{print $2}')
+	io_write_bytes=$(echo $runtime | awk -F "," '{print $6}' | awk -F ":" '{print $2}')
+	echo "INSERT INTO rt_info (app_exec_id, timestamp, cpu_usage, max_phys_mem, max_virt_mem, io_read, io_write) VALUES ('$execute2_id', $timestamp, $cpu_usage, $max_phys_mem, $max_virtual_mem, $io_read_bytes, $io_write_bytes);"  >> /tmp/$RUNID.sql
+
+#	for key in $(echo maxrss walltime systime usertime cpu fsin fsout timesswapped socketrecv socketsent majorpagefaults minorpagefaults contextswitchesinv contextswitchesvol); do
+#	    value=$(echo $runtime | awk -F "," '{print $1}' | awk -F ":" '{print $2}')
+#	    echo "INSERT INTO annot_app_exec_num VALUES ('$execute2_id','$key',$value)"  >>  /tmp/$RUNID.sql
+#	done
     done < runtime.txt
 fi
 

Modified: provenancedb/swift_mod/_swiftwrap_runtime_snapshots
===================================================================
--- provenancedb/swift_mod/_swiftwrap_runtime_snapshots	2012-09-24 20:27:28 UTC (rev 5944)
+++ provenancedb/swift_mod/_swiftwrap_runtime_snapshots	2012-09-25 13:24:00 UTC (rev 5945)
@@ -54,9 +54,9 @@
 		fi
 		CPU_USAGE=$(echo $PSLINE | awk '{print $3}')
 		log "RUNTIME_INFO=timestamp:$STEP_DATE,cpu_usage:$CPU_USAGE,max_phys_mem:$MAX_PHYS_MEM,max_virtual_mem:$MAX_VIRTUAL_MEM,io_read_bytes:$READ_BYTES,io_write_bytes:$WRITE_BYTES"
-		if [ "$SAMPLING_INTERVAL" -lt 60 ]; then
-			let "SAMPLING_INTERVAL=$SAMPLING_INTERVAL+1"
-		fi
+		#if [ "$SAMPLING_INTERVAL" -lt 60 ]; then
+		#	let "SAMPLING_INTERVAL=$SAMPLING_INTERVAL+1"
+		#fi
 	done
 	wait $EXEC_PID
 }



From davidk at ci.uchicago.edu  Tue Sep 25 12:53:15 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Tue, 25 Sep 2012 12:53:15 -0500 (CDT)
Subject: [Swift-commit] r5946 - SwiftApps/CMTS
Message-ID: <20120925175315.E8E489CD2B@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-25 12:53:15 -0500 (Tue, 25 Sep 2012)
New Revision: 5946

Added:
   SwiftApps/CMTS/trajectory/
Removed:
   SwiftApps/CMTS/longtrajectory/
Log:
Renaming




From davidk at ci.uchicago.edu  Tue Sep 25 12:55:07 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Tue, 25 Sep 2012 12:55:07 -0500 (CDT)
Subject: [Swift-commit] r5947 - in SwiftApps/CMTS/trajectory: . conf
Message-ID: <20120925175507.68BB99CD2B@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-25 12:55:07 -0500 (Tue, 25 Sep 2012)
New Revision: 5947

Added:
   SwiftApps/CMTS/trajectory/conf/
   SwiftApps/CMTS/trajectory/conf/beagle.cf
   SwiftApps/CMTS/trajectory/conf/beagle.xml
   SwiftApps/CMTS/trajectory/conf/fusion-ssh.cf
   SwiftApps/CMTS/trajectory/conf/fusion-ssh.xml
   SwiftApps/CMTS/trajectory/conf/grotthuss-ssh.cf
   SwiftApps/CMTS/trajectory/conf/grotthuss-ssh.xml
   SwiftApps/CMTS/trajectory/conf/grotthuss.cf
   SwiftApps/CMTS/trajectory/conf/grotthuss.xml
   SwiftApps/CMTS/trajectory/conf/local.cf
   SwiftApps/CMTS/trajectory/conf/local.xml
   SwiftApps/CMTS/trajectory/conf/makena-ssh.cf
   SwiftApps/CMTS/trajectory/conf/makena-ssh.xml
   SwiftApps/CMTS/trajectory/conf/makena.cf
   SwiftApps/CMTS/trajectory/conf/makena.xml
   SwiftApps/CMTS/trajectory/conf/makgroth.cf
   SwiftApps/CMTS/trajectory/conf/makgroth.xml
   SwiftApps/CMTS/trajectory/conf/mcs.cf
   SwiftApps/CMTS/trajectory/conf/mcs.conf
   SwiftApps/CMTS/trajectory/conf/midway-ssh.cf
   SwiftApps/CMTS/trajectory/conf/midway-ssh.xml
   SwiftApps/CMTS/trajectory/conf/multisite.cf
   SwiftApps/CMTS/trajectory/conf/multisite.xml
   SwiftApps/CMTS/trajectory/conf/pads-ssh.cf
   SwiftApps/CMTS/trajectory/conf/pads-ssh.xml
   SwiftApps/CMTS/trajectory/conf/pads.cf
   SwiftApps/CMTS/trajectory/conf/pads.xml
   SwiftApps/CMTS/trajectory/conf/ranger-ssh.cf
   SwiftApps/CMTS/trajectory/conf/ranger-ssh.xml
   SwiftApps/CMTS/trajectory/runtrajectory.sh
Log:
Gensites templates for trajectory scripts


Added: SwiftApps/CMTS/trajectory/conf/beagle.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/beagle.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/beagle.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,10 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=3
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+
+#app sumloss=$PWD/../sumloss.sh
+#app evolve=$PWD/../evolve.sh

Added: SwiftApps/CMTS/trajectory/conf/beagle.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/beagle.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/beagle.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,23 @@
+<config>
+  <pool handle="beagle">
+    <execution provider="coaster" jobmanager="local:pbs"/>
+
+    <profile namespace="env" key="SWIFT_GEN_SCRIPTS">KEEP</profile>
+
+    <profile namespace="globus" key="jobsPerNode">1</profile>
+    <profile namespace="globus" key="lowOverAllocation">100</profile>
+    <profile namespace="globus" key="highOverAllocation">100</profile>
+    <profile namespace="globus" key="providerAttributes">pbs.aprun;pbs.mpp;depth=24</profile>
+    <profile namespace="globus" key="maxTime">10000</profile>
+    <profile namespace="globus" key="maxWallTime">01:30:00</profile>
+    <profile namespace="globus" key="slots">50</profile>
+    <profile namespace="globus" key="nodeGranularity">2</profile>
+    <profile namespace="globus" key="maxNodes">2</profile>
+    <profile namespace="globus" key="queue">route</profile>
+    <profile namespace="karajan" key="jobThrottle">9.59</profile>
+    <profile namespace="karajan" key="initialScore">10000</profile>
+    <filesystem provider="local"/>
+    <workdirectory>_WORK_/beagle</workdirectory>
+  </pool>
+</config>
+

Added: SwiftApps/CMTS/trajectory/conf/fusion-ssh.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/fusion-ssh.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/fusion-ssh.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=true
+status.mode=provider
+use.provider.staging=true
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/fusion-ssh.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/fusion-ssh.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/fusion-ssh.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,19 @@
+<config>
+<pool handle="grotthuss">
+  <execution provider="coaster" url="fusion.lcrc.anl.gov" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile namespace="globus" key="highOverAllocation">100</profile>
+  <profile namespace="globus" key="lowOverAllocation">100</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">1</profile>
+  <profile key="jobThrottle" namespace="karajan">5.99</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/trajectory/conf/grotthuss-ssh.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/grotthuss-ssh.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/grotthuss-ssh.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=false
+use.provider.staging=true
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+tcp.port.range=50000,51000
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/grotthuss-ssh.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/grotthuss-ssh.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/grotthuss-ssh.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,20 @@
+<config>
+<pool handle="grotthuss-ssh">
+  <execution provider="coaster" url="grotthuss.uchicago.edu" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>

Added: SwiftApps/CMTS/trajectory/conf/grotthuss.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/grotthuss.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/grotthuss.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=10
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/grotthuss.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/grotthuss.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/grotthuss.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,19 @@
+<config>
+<pool handle="grotthuss">
+  <execution jobmanager="local:pbs" provider="pbs" url="none"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxWallTime">01:00:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">8</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">1</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">5.99</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/trajectory/conf/local.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/local.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/local.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,10 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh

Added: SwiftApps/CMTS/trajectory/conf/local.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/local.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/local.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,14 @@
+<config>
+  <pool handle="localhost">
+    <filesystem provider="local" />
+    <execution provider="coaster" jobmanager="local:local"/>
+    <profile namespace="karajan"  key="jobthrottle">2.55</profile>
+    <profile namespace="karajan"  key="initialScore">10000</profile>
+    <profile namespace="globus"   key="jobsPerNode">4</profile>
+    <profile namespace="globus"   key="slots">8</profile>
+    <profile namespace="globus"   key="maxTime">1000</profile>
+    <profile namespace="globus"   key="nodeGranularity">1</profile>
+    <profile namespace="globus"   key="maxNodes">4</profile>
+    <workdirectory>/tmp</workdirectory>
+  </pool>
+</config>

Added: SwiftApps/CMTS/trajectory/conf/makena-ssh.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/makena-ssh.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/makena-ssh.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=false
+use.provider.staging=true
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+tcp.port.range=5000,51000
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/makena-ssh.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/makena-ssh.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/makena-ssh.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,21 @@
+<config>
+<pool handle="makena-ssh">
+  <execution provider="coaster" url="makena.uchicago.edu" jobmanager="ssh:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">2</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/trajectory/conf/makena.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/makena.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/makena.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=10
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/makena.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/makena.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/makena.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,20 @@
+<config>
+<pool handle="makena">
+  <execution jobmanager="local:pbs" provider="pbs" url="none"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxWallTime">01:00:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">8</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">2</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">5.99</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">2</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/trajectory/conf/makgroth.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/makgroth.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/makgroth.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=false
+use.provider.staging=true
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+tcp.port.range=5000,51000
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/makgroth.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/makgroth.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/makgroth.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,41 @@
+<config>
+
+<pool handle="makena-ssh">
+  <execution provider="coaster" url="makena.uchicago.edu" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">2</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+
+<pool handle="grotthuss-ssh">
+  <execution provider="coaster" url="grotthuss.uchicago.edu" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+
+</config>

Added: SwiftApps/CMTS/trajectory/conf/mcs.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/mcs.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/mcs.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,7 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=3
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false

Added: SwiftApps/CMTS/trajectory/conf/mcs.conf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/mcs.conf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/mcs.conf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,45 @@
+# Keep all interesting settings in one place
+# User should modify this to fit environment
+
+# Location of SWIFT. If empty, PATH is referenced
+export SWIFT=
+
+# Where to place/launch worker.pl on the remote machine for sites.xml
+export WORKER_LOCATION=_RUNDIR_
+
+# How to launch workers: local, ssh, or cobalt
+export WORKER_MODE=ssh
+
+# Worker logging setting passed to worker.pl for sites.xml
+export WORKER_LOGGING_LEVEL=INFO
+
+# User name to use for all systems
+export WORKER_USERNAME=$USER
+
+# Worker host names for ssh
+export WORKER_HOSTS="crush thwomp stomp crank steamroller grind churn trounce thrash vanquish"
+
+# Directory to keep log files, relative to working directory when launching start-coaster-service
+export LOG_DIR=logs
+export WORKER_LOG_DIR=_RUNDIR_
+
+# Manually define ports. If not specified, ports will be automatically generated
+export LOCAL_PORT=
+export SERVICE_PORT=
+
+# Set shared filesystem to no since work will be done in local /sandbox directory
+export SHARED_FILESYSTEM=yes
+
+# start-coaster-service tries to automatically detect IP address. 
+# Specify here if auto detection is not working correctly
+export IPADDR=
+
+# Below are various settings to give information about how to create sites.xml
+#export WORK=_RUNDIR_
+export JOBS_PER_NODE=1
+# export JOB_THROTTLE=$( echo "scale=5; $( echo $WORKER_HOSTS | wc -w )/100 - 0.00001"|bc )
+
+# Swift applications
+#app sumloss=$PWD/../sumloss.sh
+#app evolve=$PWD/../evolve.sh
+

Added: SwiftApps/CMTS/trajectory/conf/midway-ssh.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/midway-ssh.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/midway-ssh.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=false
+status.mode=provider
+use.provider.staging=true
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=/home/davidkelly999/rmsd/rmsd.sh
+#app plot_pd=/home/davidkelly99/rmsd/plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/midway-ssh.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/midway-ssh.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/midway-ssh.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,22 @@
+<config>
+  <pool handle="midway">
+    <execution provider="coaster" url="davidkelly999 at midway.rcc.uchicago.edu" jobmanager="ssh-cl:slurm"/>
+    <profile namespace="globus" key="jobsPerNode">16</profile>
+    <profile namespace="globus" key="ppn">16</profile>
+    <profile namespace="globus" key="maxTime">3600</profile>
+    <profile namespace="globus" key="maxWallTime">00:10:00</profile>
+    <profile namespace="globus" key="slots">4</profile>
+    <profile namespace="globus" key="nodeGranularity">1</profile>
+    <profile namespace="globus" key="maxNodes">1</profile>
+    <profile namespace="globus" key="lowoverallocation">100</profile>
+    <profile namespace="globus" key="highoverallocation">100</profile>
+    <profile namespace="globus" key="queue">sandyb</profile>
+    <profile namespace="globus" key="count">2</profile>
+    <profile namespace="globus" key="jobType">single</profile>
+    <profile namespace="karajan" key="jobThrottle">.15</profile>
+    <profile namespace="karajan" key="initialScore">10000</profile>
+    <filesystem provider="local" url="none"/>
+    <workdirectory>/home/davidkelly999/work</workdirectory>
+  </pool>
+</config>
+

Added: SwiftApps/CMTS/trajectory/conf/multisite.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/multisite.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/multisite.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,15 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=false
+use.provider.staging=true
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+tcp.port.range=50500,51000
+
+#app grotthuss-ssh rmsd=$PWD/../rmsd.sh
+#app grotthuss-ssh plot_pd=$PWD/../plot_pd.pl
+#app fusion-ssh rmsd=$PWD/../rmsd.sh
+#app fusion-ssh plot_pd=$PWD/../plot_pd.pl
+#app ranger-ssh rmsd=/share/home/01503/davidkel/rmsd/rmsd.sh
+#app ranger-ssh plot_pd=/share/home/01503/davidkel/rmsd/plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/multisite.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/multisite.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/multisite.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,58 @@
+<config>
+<pool handle="fusion-ssh">
+  <execution provider="coaster" url="fusion.lcrc.anl.gov" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile namespace="globus" key="highOverAllocation">100</profile>
+  <profile namespace="globus" key="lowOverAllocation">100</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">1</profile>
+  <profile key="jobThrottle" namespace="karajan">5.99</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+
+<pool handle="grotthuss-ssh">
+  <execution provider="coaster" url="grotthuss.uchicago.edu" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">devel</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+
+<pool handle="ranger-ssh">
+  <execution provider="coaster" url="davidkel at login3.ranger.tacc.utexas.edu" jobmanager="ssh-cl:sge"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile namespace="globus" key="highOverAllocation">100</profile>
+  <profile namespace="globus" key="lowOverAllocation">100</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="coresPerNode" namespace="globus">16</profile>
+  <profile key="pe" namespace="globus">16way</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">development</profile>
+  <profile key="jobThrottle" namespace="karajan">0.4799</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile namespace="globus" key="project">TG-MCA94P017</profile>
+  <workdirectory>/share/home/01503/davidkel/work</workdirectory>
+</pool>
+
+</config>

Added: SwiftApps/CMTS/trajectory/conf/pads-ssh.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/pads-ssh.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/pads-ssh.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=false
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/pads-ssh.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/pads-ssh.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/pads-ssh.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,21 @@
+<config>
+<pool handle="makena-ssh">
+  <execution provider="coaster" url="login1.pads.ci.uchicago.edu" jobmanager="ssh-cl:pbs"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="HighOverAllocation">100</profile>
+  <profile namespace="globus" key="LowOverAllocation">100</profile>
+  <profile namespace="globus" key="maxWallTime">00:50:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">2</profile>
+  <profile key="queue" namespace="globus">fast</profile>
+  <profile key="jobThrottle" namespace="karajan">1.01</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">2</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/trajectory/conf/pads.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/pads.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/pads.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=10
+lazy.errors=false
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app rmsd=$PWD/../rmsd.sh
+#app plot_pd=$PWD/../plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/pads.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/pads.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/pads.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,20 @@
+<config>
+<pool handle="makena">
+  <execution jobmanager="local:pbs" provider="pbs" url="none"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxWallTime">01:00:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">8</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">2</profile>
+  <profile key="maxNodes" namespace="globus">1</profile>
+  <profile key="queue" namespace="globus">fast</profile>
+  <profile key="jobThrottle" namespace="karajan">5.99</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Added: SwiftApps/CMTS/trajectory/conf/ranger-ssh.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/ranger-ssh.cf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/ranger-ssh.cf	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=false
+use.provider.staging=true
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+tcp.port.range=50000,51000
+
+#app rmsd=/share/home/01503/davidkel/rmsd/rmsd.sh
+#app plot_pd=/share/home/01503/davidkel/rmsd/plot_pd.pl

Added: SwiftApps/CMTS/trajectory/conf/ranger-ssh.xml
===================================================================
--- SwiftApps/CMTS/trajectory/conf/ranger-ssh.xml	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/conf/ranger-ssh.xml	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,19 @@
+<config>
+<pool handle="ranger">
+  <execution provider="coaster" url="davidkel at login3.ranger.tacc.utexas.edu" jobmanager="ssh-cl:sge"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxWallTime">5</profile>
+  <profile namespace="globus" key="maxTime">600</profile>
+  <profile key="jobsPerNode" namespace="globus">1</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="nodeGranularity" namespace="globus">1</profile>
+  <profile key="coresPerNode" namespace="globus">16</profile>
+  <profile key="pe" namespace="globus">16way</profile>
+  <profile key="maxNodes" namespace="globus">3</profile>
+  <profile key="queue" namespace="globus">development</profile>
+  <profile key="jobThrottle" namespace="karajan">0.4799</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile namespace="globus" key="project">TG-MCA94P017</profile>
+  <workdirectory>/share/home/01503/davidkel/work</workdirectory>
+</pool>
+</config>

Added: SwiftApps/CMTS/trajectory/runtrajectory.sh
===================================================================
--- SwiftApps/CMTS/trajectory/runtrajectory.sh	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/runtrajectory.sh	2012-09-25 17:55:07 UTC (rev 5947)
@@ -0,0 +1,95 @@
+#!/bin/bash
+
+# Usage: swiftopt.sh [-s sitename] 
+#
+# NOTE: this command expects symlink "swift" in the cur dir to point
+# to relese installed by setup.sh If you want to run with a different
+# swift release, replace symlink "swift" with a link to your swift
+# release dir.
+
+usage="$0 [-s sitename]"
+
+# Function to run Swift
+runswift() {
+   swift -tc.file tc.data -sites.file $1 -config cf trajectory.swift 2>&1 | tee swift.out
+}
+
+# Default settings
+execsite=local
+paramfile=local
+ram=2048M
+
+# Process command line arguments
+while [ $# -gt 0 ]; do
+  case $1 in
+    -s) execsite=$2; shift 2;;
+    *) echo $usage 1>&2
+       exit 1;;
+  esac
+done
+
+# Create next unique run id and run directory
+rundir=$( echo run??? | sed -e 's/^.*run//' | awk '{ printf("run%03d\n", $1+1)}' )
+
+# Exit if rundir already exits. Something is funky
+if [ -d $rundir ];
+then
+    echo "$rundir already exists! exiting." >&2
+    exit 2
+else
+    mkdir $rundir
+fi
+
+# Copy input files
+cp input_files/* $rundir
+echo Run directory $rundir: site=$execsite paramfile=$paramfile
+
+# Report an error if configuration files are missing
+if [ ! -f "conf/$execsite.xml" ] && [ ! -f "conf/$execsite.conf" ]; then
+   echo Unable to find requested configuration file for site $execsite
+   exit 1
+fi
+
+# Use start-coaster-service if site is a .conf file
+if [ -f "conf/$execsite.conf" ]; then
+   USE_SCS=1
+fi
+
+# Check for missing .cf files
+if [ -f "conf/$execsite.xml" ] && [ ! -f "conf/$execsite.cf" ]; then
+   echo Missing configuration file $execsite.cf
+fi
+
+# Do the run
+cd $rundir
+cp ../trajectory.swift .
+export WORK=$PWD/swiftwork
+mkdir -p $PWD/swiftwork/workers
+
+# Use start-coaster-service if the site uses a .conf file
+if [ "$USE_SCS" == "1" ]; then
+   cp ../conf/$execsite.conf coaster-service.conf
+   cp ../conf/$execsite.cf cf
+   sed -i -e "s at _RUNDIR_@$rundir@" coaster-service.conf
+   start-coaster-service
+fi
+
+# Run gensites
+if [ ! "$USE_SCS" == 1 ]; then
+   cp ../conf/$execsite.cf cf
+   gensites -p ../conf/$execsite.cf ../conf/$execsite.xml > $execsite.xml
+fi
+
+echo "Run dir=$rundir" >> ABOUT
+echo "Work dir=$WORK" >> ABOUT
+echo "Total jobs=$total_jobs" >> ABOUT
+cp ../tc.data .
+
+if [ "$USE_SCS" == "1" ]; then
+   runswift "sites.xml"
+   stop-coaster-service
+else
+   runswift "$execsite.xml"
+fi
+
+exit


Property changes on: SwiftApps/CMTS/trajectory/runtrajectory.sh
___________________________________________________________________
Added: svn:executable
   + *



From swift at ci.uchicago.edu  Tue Sep 25 13:20:14 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Tue, 25 Sep 2012 13:20:14 -0500 (CDT)
Subject: [Swift-commit] cog r3478
Message-ID: <20120925182014.61A6F8D0007D@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3478 | hategan | 2012-09-25 13:18:54 -0500 (Tue, 25 Sep 2012) | 1 line

proper encoding of long value in heartbeat reply
------------------------------------------------------------------------
Index: modules/provider-coaster/resources/worker.pl
===================================================================
--- modules/provider-coaster/resources/worker.pl	(revision 3477)
+++ modules/provider-coaster/resources/worker.pl	(working copy)
@@ -1107,7 +1107,7 @@
 	my ($tag, $timeout, $msgs) = @_;
 	$LAST_HEARTBEAT = time();
 	my $ts = int(time() * 1000);
-	queueReply($tag, pack("V", $ts));
+	queueReply($tag, pack("VV", ($ts & 0xffffffff), ($ts >> 32)));
 }
 
 sub workershellcmd {


From davidk at ci.uchicago.edu  Tue Sep 25 15:34:39 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Tue, 25 Sep 2012 15:34:39 -0500 (CDT)
Subject: [Swift-commit] r5949 - in SwiftApps/CMTS/trajectory: . conf
Message-ID: <20120925203439.D44639CC9E@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-25 15:34:39 -0500 (Tue, 25 Sep 2012)
New Revision: 5949

Added:
   SwiftApps/CMTS/trajectory/namd_wrapper.sh
   SwiftApps/CMTS/trajectory/trajectory.swift
Removed:
   SwiftApps/CMTS/trajectory/scaling.swift
Modified:
   SwiftApps/CMTS/trajectory/conf/local.cf
   SwiftApps/CMTS/trajectory/runtrajectory.sh
Log:
Add serial dependencies and wrapper script


Modified: SwiftApps/CMTS/trajectory/conf/local.cf
===================================================================
--- SwiftApps/CMTS/trajectory/conf/local.cf	2012-09-25 20:13:06 UTC (rev 5948)
+++ SwiftApps/CMTS/trajectory/conf/local.cf	2012-09-25 20:34:39 UTC (rev 5949)
@@ -7,4 +7,4 @@
 provider.staging.pin.swiftfiles=false
 use.wrapper.staging=false
 
-#app rmsd=$PWD/../rmsd.sh
+#app namd_wrapper=$PWD/../namd_wrapper.sh

Added: SwiftApps/CMTS/trajectory/namd_wrapper.sh
===================================================================
--- SwiftApps/CMTS/trajectory/namd_wrapper.sh	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/namd_wrapper.sh	2012-09-25 20:34:39 UTC (rev 5949)
@@ -0,0 +1,7 @@
+#!/bin/bash -x
+
+namdConf=h0_eq.$numJobs.conf
+
+echo Arguments are: $@
+sed -e "s/_JOB_/$numJobs/g" h0_eq.conf > $namdConf
+mpiexec namd2 $namdConf


Property changes on: SwiftApps/CMTS/trajectory/namd_wrapper.sh
___________________________________________________________________
Added: svn:executable
   + *

Modified: SwiftApps/CMTS/trajectory/runtrajectory.sh
===================================================================
--- SwiftApps/CMTS/trajectory/runtrajectory.sh	2012-09-25 20:13:06 UTC (rev 5948)
+++ SwiftApps/CMTS/trajectory/runtrajectory.sh	2012-09-25 20:34:39 UTC (rev 5949)
@@ -83,7 +83,6 @@
 echo "Run dir=$rundir" >> ABOUT
 echo "Work dir=$WORK" >> ABOUT
 echo "Total jobs=$total_jobs" >> ABOUT
-cp ../tc.data .
 
 if [ "$USE_SCS" == "1" ]; then
    runswift "sites.xml"

Deleted: SwiftApps/CMTS/trajectory/scaling.swift
===================================================================
--- SwiftApps/CMTS/trajectory/scaling.swift	2012-09-25 20:13:06 UTC (rev 5948)
+++ SwiftApps/CMTS/trajectory/scaling.swift	2012-09-25 20:34:39 UTC (rev 5949)
@@ -1,47 +0,0 @@
-type file;
-
-// Namd wrapper
-app (file out, file err) namd_wrapper (file psf_file, file pdb_file, 
-                                       file coord_restart_file, file velocity_restart_file, 
-                                       file system_restart_file, file namd_conf, file charmm_params)
-{
-   namd_wrapper @namd_conf stdout=@out stderr=@err; 
-}
-
-# Range of nodes to test on
-int jobStart=1;
-int jobStop=5;
-int delta=1;
-
-# Input files
-file psf <"h0_solvion.psf">;
-file pdb <"h0_solvion.pdb">;
-file charmm_parameters <"par_all22_prot.inp">;
-file initial_coords <"h0_eq.0.restart.coor">;
-file initial_velocity <"h0_eq.0.restart.vel">;
-file initial_system <"h0_eq.0.restart.xsc">;
-file initial_config <"h0_eq.conf">;
-
-# File arrays to hold outputs
-file namd_configs[];
-file namd_coordinates[];
-file namd_velocities[];
-file namd_systems[];
-
-# Set initial values
-namd_configs[jobStart - delta]     = initial_config;
-namd_coordinates[jobStart - delta] = initial_coords;
-namd_velocities[jobStart - delta]  = initial_velocity;
-namd_systems[jobStart - delta]     = initial_system;
-
-# Run NAMD
-foreach jobNumber in [jobStart:jobStop:delta] {
-   file namd_output <single_file_mapper; file=@strcat("logs/namd.", jobNumber, ".out")>;
-   file namd_error <single_file_mapper; file=@strcat("logs/namd.", jobNumber, ".err")>;
-   (namd_output, namd_error) = namd_wrapper(psf, pdb, namd_coordinates[jobNumber-delta], 
-                                            namd_velocities[jobNumber-delta], 
-                                            namd_systems[jobNumber-delta], 
-                                            namd_configs[jobNumber-delta], 
-                                            charmm_parameters);
-}
-

Copied: SwiftApps/CMTS/trajectory/trajectory.swift (from rev 5948, SwiftApps/CMTS/trajectory/scaling.swift)
===================================================================
--- SwiftApps/CMTS/trajectory/trajectory.swift	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/trajectory.swift	2012-09-25 20:34:39 UTC (rev 5949)
@@ -0,0 +1,57 @@
+type file;
+
+// Namd wrapper
+app (file out, file err, file velocity_file, file system_file, file config_file) namd_wrapper 
+                 (file psf_file, file pdb_file, file coord_restart_file, 
+                 file velocity_restart_file, file system_restart_file, 
+                 file namd_conf, file charmm_params)
+{
+   namd_wrapper @namd_conf stdout=@out stderr=@err; 
+}
+
+# Range of nodes to test on
+int jobStart=1;
+int jobStop=5;
+int delta=1;
+
+# Input files
+file psf <"h0_solvion.psf">;
+file pdb <"h0_solvion.pdb">;
+file charmm_parameters <"par_all22_prot.inp">;
+file initial_coords <"h0_eq.0.restart.coor">;
+file initial_velocity <"h0_eq.0.restart.vel">;
+file initial_system <"h0_eq.0.restart.xsc">;
+file initial_config <"h0_eq.conf">;
+
+# File arrays to hold outputs
+file namd_configs[];
+file namd_coordinates[];
+file namd_velocities[];
+file namd_systems[];
+
+# Set initial values
+namd_configs[jobStart - delta]     = initial_config;
+namd_coordinates[jobStart - delta] = initial_coords;
+namd_velocities[jobStart - delta]  = initial_velocity;
+namd_systems[jobStart - delta]     = initial_system;
+
+# Run NAMD
+foreach jobNumber in [jobStart:jobStop:delta] {
+   file namd_output <single_file_mapper; file=@strcat("logs/namd.", jobNumber, ".out")>;
+   file namd_error <single_file_mapper; file=@strcat("logs/namd.", jobNumber, ".err")>;
+   file velocity <single_file_mapper; file=@strcat("h0_eq.", jobNumber, ".restart.vel")>;
+   file system <single_file_mapper; file=@strcat("h0_eq.", jobNumber, ".restart.xsc")>;
+   file config <single_file_mapper; file=@strcat("h0_eq.", jobNumber, ".conf")>;
+   file coords <single_file_mapper; file=@strcat("h0_eq.", jobNumber, "restart.coord")>;
+
+   (namd_output, namd_error, velocity, system, config) = namd_wrapper(psf, pdb, namd_coordinates[jobNumber-delta], 
+                                            namd_velocities[jobNumber-delta], 
+                                            namd_systems[jobNumber-delta], 
+                                            namd_configs[jobNumber-delta], 
+                                            charmm_parameters);
+   namd_velocities[jobNumber] = velocity;
+   namd_systems[jobNumber] = system;
+   namd_configs[jobNumber] = config;
+   namd_coordinates[jobNumber] = coords;
+}
+



From wozniak at ci.uchicago.edu  Wed Sep 26 11:57:04 2012
From: wozniak at ci.uchicago.edu (wozniak at ci.uchicago.edu)
Date: Wed, 26 Sep 2012 11:57:04 -0500 (CDT)
Subject: [Swift-commit] r5950 - usertools/plotter/src/plotter
Message-ID: <20120926165704.9F2409CD16@svn.ci.uchicago.edu>

Author: wozniak
Date: 2012-09-26 11:57:04 -0500 (Wed, 26 Sep 2012)
New Revision: 5950

Modified:
   usertools/plotter/src/plotter/Lines.java
Log:
Support line.* property


Modified: usertools/plotter/src/plotter/Lines.java
===================================================================
--- usertools/plotter/src/plotter/Lines.java	2012-09-25 20:34:39 UTC (rev 5949)
+++ usertools/plotter/src/plotter/Lines.java	2012-09-26 16:57:04 UTC (rev 5950)
@@ -238,6 +238,8 @@
       Series series = collection.getSeries(i);
       if (! showShape(series.getDescription()))
         renderer.setSeriesShapesVisible(i, false);
+      if (! showLine(series.getDescription()))
+        renderer.setSeriesLinesVisible(i, false);
     }
 
     Plots.setupLegend(chart, properties);
@@ -420,6 +422,18 @@
     return true;
   }
 
+  static boolean showLine(String name)
+  {
+    String mode = properties.getProperty("line."+name);
+    // System.out.println(mode);
+    if ("none".equals(mode))
+      return false;
+    mode = properties.getProperty("line.all");
+    if ("none".equals(mode))
+      return false;
+    return true;
+  }
+
   static String toString(double[][] array)
   {
     StringBuilder sb = new StringBuilder();



From lgadelha at ci.uchicago.edu  Wed Sep 26 14:36:41 2012
From: lgadelha at ci.uchicago.edu (lgadelha at ci.uchicago.edu)
Date: Wed, 26 Sep 2012 14:36:41 -0500 (CDT)
Subject: [Swift-commit] r5951 - provenancedb
Message-ID: <20120926193641.44D789CCA1@svn.ci.uchicago.edu>

Author: lgadelha
Date: 2012-09-26 14:36:41 -0500 (Wed, 26 Sep 2012)
New Revision: 5951

Modified:
   provenancedb/README.asciidoc
Log:


Modified: provenancedb/README.asciidoc
===================================================================
--- provenancedb/README.asciidoc	2012-09-26 16:57:04 UTC (rev 5950)
+++ provenancedb/README.asciidoc	2012-09-26 19:36:41 UTC (rev 5951)
@@ -1,33 +1,29 @@
-= MTCProv - a practical provenance query framework for many-task computing =
+= Swift Provenance Database =
 
 == Introduction ==
 
-MTCProv is a provenance management tool integrated to Swift given by the following components:
+Swift can be configured to gather and store provenance information about script executions. The following tools are available:
 
-. A set of scripts for extracting provenance information from Swift's log files. The extracted data is imported into a relational database, currently PotgreSQL. where it can queried.
+. A set of scripts for extracting provenance information from Swift's log files. The extracted data is imported into a relational database, currently PotgreSQL, where it can queried.
 
-. A query interface for provenance with a built-in query language called SPQL (Structured Provenance Query Language). SPQL is similar to SQL except for not having +FROM+-clauses and join expressions on the +WHERE+-clause, which are automatically computed for the user. A number of functions and stored procedures that abstract common provenance query patterns are available both in SPQL and SQL.
+. A query interface for provenance with a built-in query language called SPQL (Swift Provenance Query Language). SPQL is similar to SQL except for not having +FROM+-clauses and join expressions on the +WHERE+-clause, which are automatically computed for the user. A number of functions and stored procedures that abstract common provenance query patterns are available both in SPQL and SQL.
 	
-In this section, we present the MTCProv data model for representing provenance of many-task scientific computations. This MTC provenance model is a compatible extension of the Open Provenance Model, in the sense that it is possible to export the data stored by MTCProv to an OPM-compliant graph. It addresses the characteristics of many-task computing, where concurrent component tasks are submitted to parallel and distributed computational resources.  Such resources are subject to failures, and are usually under high demand for executing tasks and transferring data. Science-level performance information, which describes the behavior of an experiment from the  point of view of the scientific domain, is critical for the management of such experiments (for instance, by determining how accurate the outcome of a scientific simulation was, and whether accuracy varies between execution environments). Recording the resource-level performance of such workloads can also assist scientist
 s in managing the life cycle of their computational experiments. In designing MTCProv, we interacted with Swift users from multiple scientific domains, including protein science, and earth sciences, and social network analysis, to support them in designing, executing and analyzing their scientific computations with Swift. From these engagements, we identified the following requirements for MTCProv:
+It addresses the characteristics of many-task computing, where concurrent component tasks are submitted to parallel and distributed computational resources. Such resources are subject to failures, and are usually under high demand for executing tasks and transferring data. Science-level performance information, which describes the behavior of an experiment from the  point of view of the scientific domain, is critical for the management of such experiments (for instance, by determining how accurate the outcome of a scientific simulation was, and whether accuracy varies between execution environments). Recording the resource-level performance of such workloads can also assist scientists in managing the life cycle of their computational experiments. Features :
 
-- Gather producer-consumer relationships between data sets and processes. These relationships form the core of provenance information. They enable typical provenance queries to be performed, such as determining all processes and data sets that were involved in the production of a particular data set. This in general requires traversing a graph defined by these relationships. Users should be able, for instance, to check the usage of a given file by different many-task application runs.
+- Gathering of producer-consumer relationships between data sets and processes. 
 
-- Gather hierarchical relationships between data sets. Swift supports hierarchical data sets, such as arrays and structures. For instance, a user can map input files stored in a given directory to an array, and later process these files in parallel using a {\tt foreach construct. Fine-grained recording of data set usage details should be supported, so that a user can trace, for instance, that an array was passed to a procedure, and that an individual array member was used by some sub-procedure. This is usually achieved by recording constructors and accessors of arrays as processes in a provenance trace.
+- Gathering of hierarchical relationships between data sets. 
 
-- Gather versioned information of the specifications of many-task scientific computations and of their component applications. As the specifications of many-task computations (e.g., Swift scripts), and their component applications (e.g., Swift leaf functions) can evolve over time, scientists can benefit from keeping track of which version they are using in a given run. In some cases, the scientist also acts as the developer of a component application, which can result in frequent component application version updates during a workflow lifecycle.
+- Gathering of versioned information of the specifications of many-task scientific computations and of their component applications. 
 
-- Allow users to enrich their provenance records with annotations. Annotations are usually specified as key-value pairs that can be used, for instance, to record resource-level and science-level performance, like input and output scientific parameters, and usage statistics from computational resources. Annotations are useful for extending the provenance data model when required information is not captured in the standard system data flow. For instance, many scientific applications use textual configuration files to specify the parameters of a simulation. Yet automated provenance management systems usually record only the consumption of the configuration file by the scientific application, but preserve no information about its content (which is what the scientist really needs to know).
+- Allows users to enrich their provenance records with annotations. 
 
-- Gather runtime information about component application executions. Systems like Swift support many diverse parallel and distributed environments. Depending on the available applications at each site and on job scheduling heuristics, a computational task can be executed on a local host, a high performance computing cluster, or a remote grid or cloud site. Scientists often can benefit from having access to details about these executions, such as where each job was executed, the amount of time a job had to wait on a scheduler's queue, the duration of its actual execution, its memory and processor consumption, and the volume and rate of file system and/or network IO operations.
+- Gathering of runtime information about component application executions. 
 
-- Provide a usable and useful query interface for provenance information. While the relational model is ideal for many aspects to store provenance relationships, it is often cumbersome to write SQL queries that require joining the many relations required to implement the OPM. For provenance to become a standard part of the e-Science methodology, it must be easy for scientists to formulate queries and interpret their outputs. Queries can often be of exploratory nature, where provenance information is analyzed in many steps that refine previous query outputs. Improving usability is usually achievable through the specification of a provenance query language, or by making available a set of stored procedures that abstract common provenance queries. \emph{In this work we propose a query interface which both extends and simplifies standard SQL by automating join specifications and abstracting common provenance query patterns into built-in functions.
+- Provides a usable and useful query interface for provenance information. 
 
-Some of these requirements have been previously identified by Miles et al. However few works to date emphasize usability and applications of provenance represented by requirements  through , which are the main objectives of this work. As a first step toward meeting these requirements, we propose a data model for the provenance of many-task scientific computations. A UML diagram of this provenance model is presented in Figure . We simplify the UML notation to abbreviate the information that each annotated entity set (script run, function call, and variable) has one annotation entity set per data type. We define entities that correspond to the OPM notions of artifact, process, and artifact usage (either being consumed or produced by a process). These are augmented with entities used to represent many-task scientific computations, and to allow for entity annotations. Such annotations, which can be added post-execution, represent 
-information about provenance entities  such as object version tags and scientific parameters. 
+A UML diagram of this provenance model is presented in Figure . We simplify the UML notation to abbreviate the information that each annotated entity set (script run, function call, and variable) has one annotation entity set per data type. We define entities that correspond to the Open Provenance Model (OPM) notions of artifact, process, and artifact usage (either being consumed or produced by a process). These are augmented with entities used to represent many-task scientific computations, and to allow for entity annotations. Such annotations, which can be added post-execution, represent information about provenance entities  such as object version tags and scientific parameters. 
 
-Some of these requirements have been previously identified by Miles et al. However few works to date emphasize usability and applications of provenance represented by requirements  through , which are the main objectives of this work. As a first step toward meeting these requirements, we propose a data model for the provenance of many-task scientific computations. A UML diagram of this provenance model is presented in Figure . We simplify the UML notation to abbreviate the information that each annotated entity set (script run, function call, and variable) has one annotation entity set per data type. We define entities that correspond to the OPM notions of artifact, process, and artifact usage (either being consumed or produced by a process). These are augmented with entities used to represent many-task scientific computations, and to allow for entity annotations. Such annotations, which can be added post-execution, represent 
-information about provenance entities  such as object version tags and scientific parameters. 
-
 +script_run+: refers to the execution (successful or unsuccessful) of an entire many-task scientific computation, which in Swift is specified as the execution of a complete parallel script from start to finish. 
 
 +function_call+: records calls to Swift functions. These calls take as input data sets, such as values stored in primitive variables or files referenced by mapped variables; perform some computation specified in the respective function declaration; and produce data sets as output. In Swift, function calls can represent invocations of external applications, built-in functions, and operators; each function call is associated with the script run that invoked it.
@@ -43,38 +39,27 @@
 +annot+: is a key-value pair associated with either a +variable+, +function_call+, or +script_run+. These annotations are used to store context-specific information about the entities of the provenance data model. Examples include scientific-domain parameters, object versions, and user identities. Annotations can also be used to associate a set of runs of a script related to a particular event or study, which we refer to as a campaign.   The +dataset_in+ and +dataset_out+ relationships between +function_call+ and +variable+ define a lineage graph that can be traversed to determine ancestors or descendants of a particular entity. Process dependency and data dependency graphs are derived with transitive queries over these relationships. 
 
 The provenance model presented here is a significant refinement of a previous one used by Swift in the Third Provenance Challenge, which was shown to be similar to OPM. This similarity is retained in the current version of the model, which adds support for annotations and runtime information on component application executions. +function_call+ corresponds to OPM processes, and +variable+ corresponds to OPM artifacts as immutable data objects. The OPM entity agent controls OPM processes, e.g. starting or terminating them. While we do not explicitly define an entity type for such agents, this information can be stored in the annotation tables of the +function_call+ or +script_run+ entities. To record which users controlled each script or function call execution, one can gather the associated POSIX userids, when executions are local, or the distinguished name of network security credentials, when executions cross security domains, and store them as annotations for the 
-respective entity. This is equivalent to establishing an OPM _wasControlledBy_ relationship. The dependency relationships, _used_ and _wasGeneratedBy_, as defined in OPM, correspond to our +dataset\_in+ and +dataset\_out+ relationships, respectively. Our data model has additional entity sets to capture behavior that is specific to parallel and distributed systems, to distinguish, for instance, between application invocations and execution attempts. We currently do not directly support the OPM concept of _account_, which can describe the same computation using different levels of abstraction. However, one could use annotations to associate one or more such accounts with an execution entity. Based on the mapping to OPM described here, MTCProv provides tools for exporting the provenance database into OPM provenance graph interchange format, which provides interoperability with other OPM-compatible provenance systems.  
+respective entity. This is equivalent to establishing an OPM _wasControlledBy_ relationship. The dependency relationships, _used_ and _wasGeneratedBy_, as defined in OPM, correspond to our +dataset\_in+ and +dataset\_out+ relationships, respectively. Our data model has additional entity sets to capture behavior that is specific to parallel and distributed systems, to distinguish, for instance, between application invocations and execution attempts. We currently do not directly support the OPM concept of _account_, which can describe the same computation using different levels of abstraction. However, one could use annotations to associate one or more such accounts with an execution entity. Based on the mapping to OPM described here, Swift Provenance Database provides tools for exporting the provenance database into OPM provenance graph interchange format, which provides interoperability with other OPM-compatible provenance systems.  
 
-== Design and Implementation of MTCProv
+== Design and Implementation of Swift Provenance Database
 
-In this section, we describe the design and implementation of the MTCProv provenance query framework. It consists of a set of tools used for extracting provenance information from Swift log files, and a query interface. While its log extractor is specific to Swift, the remainder of the system, including the query interface, is applicable to any parallel functional data flow execution model. The MTCProv system design is influenced by our survey of provenance queries in many-task computing, where a set of query patterns was identified. The _multiple-step relationships_ (R^*) pattern is implemented by queries that follow the transitive closure of basic provenance relationships, such as data containment hierarchies, and data derivation and consumption. The _run correlation_ (RCr) pattern is implemented by queries for correlating attributes from multiple script runs, such as annotation values or the values of function call parameters.
+In this section, we describe the design and implementation of the Swift Provenance Database provenance query framework. It consists of a set of tools used for extracting provenance information from Swift log files, and a query interface. While its log extractor is specific to Swift, the remainder of the system, including the query interface, is applicable to any parallel functional data flow execution model. The Swift Provenance Database system design is influenced by our survey of provenance queries in many-task computing, where a set of query patterns was identified. The _multiple-step relationships_ (R^*) pattern is implemented by queries that follow the transitive closure of basic provenance relationships, such as data containment hierarchies, and data derivation and consumption. The _run correlation_ (RCr) pattern is implemented by queries for correlating attributes from multiple script runs, such as annotation values or the values of function call parameters.
 
 
 === Provenance Gathering and Storage
 
-Swift can be configured to add both prospective and retrospective provenance information to the log file it creates to track the behavior of each script run.  The provenance extraction mechanism processes these log files, filters the entries that contain provenance data, and exports this information to a relational SQL database. Each application execution is launched by a wrapper script that sets up the execution environment. We modified these scripts to also gather runtime information, such as memory consumption and processor load.  Additionally, one can define a script that generates annotations in the form of key-value pairs, to be executed immediately before the actual application. These annotations can be exported to the provenance database and associated with the respective application execution. MTCProv processes the data logged by each wrapper to extract both the runtime information and the annotations, storing them in the provenance database. Additional annotations 
 can be generated per script run 
-using _ad-hoc_ annotator scripts. In addition to retrospective provenance, MTCProv keeps prospective provenance by recording the Swift script source code, the application catalog, and the site catalog used in each script run. 
+Swift can be configured to add both prospective and retrospective provenance information to the log file it creates to track the behavior of each script run.  The provenance extraction mechanism processes these log files, filters the entries that contain provenance data, and exports this information to a relational SQL database. Each application execution is launched by a wrapper script that sets up the execution environment. We modified these scripts to also gather runtime information, such as memory consumption and processor load.  Additionally, one can define a script that generates annotations in the form of key-value pairs, to be executed immediately before the actual application. These annotations can be exported to the provenance database and associated with the respective application execution. Swift Provenance Database processes the data logged by each wrapper to extract both the runtime information and the annotations, storing them in the provenance database. Addit
 ional annotations can be generated per script run 
+using _ad-hoc_ annotator scripts. In addition to retrospective provenance, Swift Provenance Database keeps prospective provenance by recording the Swift script source code, the application catalog, and the site catalog used in each script run. 
 
-Provenance information is frequently stored in a relational database. RDBMS's are well known for their reliability, performance and consistency properties. Some shortcomings of the relational data model for managing provenance are mentioned by Zhao et al., such as its use of fixed schemas, and weak support for recursive queries. Despite using a fixed schema, our data model allows for key-value annotations, which gives it some flexibility to store information not explicitly defined in the schema. The SQL:1999 standard, which is supported by many relational database management systems, has native constructs for performing recursive queries. Ordonez proposed recursive query optimizations that can enable transitive closure computation in linear time complexity on binary trees, and quadratic time complexity on sparse graphs. Relationship transitive closures, which are required by recursive R^* pattern queries, are well supported by graph-based data 
-models, however  many interesting queries require aggregation of entity attributes. Aggregate queries on a graph can support grouping node or edge attributes that are along a path. However, some provenance queries require the grouping of node attributes that are sparsely spread across a graph. These require potentially costly graph traversals, whereas in the relational data model, well-supported aggregate operations can implement such operations efficiently.  
 
-To keep track of file usage across script runs, we record its hash function value as an alternative identifier. This enables traversing the provenance graphs of different script runs by detecting file reuse. Persistent unique identifiers for files could be provided by a data curation system with support for object versioning. However, due to the heterogeneity of parallel and distributed environments, one cannot assume the availability of such systems. 
 
 
-
-It is based on runs of a sample iterative script using a different number of iterations on each run. 
-The workflow specified in the script has a structure that is commonly found in many Swift applications. In this case, the log file size tends to grow about 55\% in size when provenance gathering is enabled, but once they are exported to the provenance database they are no longer needed by MTCProv. 
-The database size scales linearly with the number of iterations in the script. The initial set up of the database, which contains information such as integrity constraints, indices, and schema, take some space in addition to the data. As the database grows, it tends to consume less space than the log file. For instance, a 10,000 iteration run of the sample script produces a 55MB log file, while the total size of a provenance database containing only this run is 42MB. In addition, successful relational parallel database techniques can partition the provenance 
-database and obtain high performance query processing. The average total time to complete a script run shows a negligible impact when provenance gathering is enabled. In a few cases the script was executed faster with provenance gathering enabled, which indicates that other factors, such as the task execution scheduling heuristics used by Swift and operating system noise, have a higher impact in the total execution time.
-
-
-
 === Query Interface
 
 During the Third Provenance Challenge, we observed that expressing provenance queries in SQL is often cumbersome. For example, such queries require extensive use of complex relational joins, for instance, which are beyond the level of complexity that most domain scientists are willing, or have the time, to master and write. Such usability barriers are increasingly being seen as a critical issue in database management systems. Jagadish et al. propose that ease of use should be a requirement as important as functionality and performance. They observe that, even though general-purpose query languages such as SQL and XQuery allow for the design of powerful queries, they require detailed knowledge of the database schema and rather complex programming to express queries in terms of such schemas. Since databases are often normalized, data is spread through different relations requiring even more extensive use of database join operations when designing 
 queries. Some of the approaches used to improve usability are forms-based query interfaces, visual query builders, and schema summarization.
 
-In this section, we describe our structured provenance query language, SPQL for short, a component of MTCProv. It was designed to meet the requirements listed in section \ref{provmodel} and to allow for easier formation of provenance queries for the patterns identified  than can be accomplished with general purpose query languages, such as SQL. SPQL supports exploratory queries, where the user seeks information through a sequence of queries that progressively refine previous outputs, instead of having to compose many subqueries into a single complex query, as it is often the case with SQL. Even though our current implementation uses a relational database as the underlying data model for storing provenance information, it should not be dependent on it, we plan to evaluate alternative underlying data models such as graph databases, Datalog, and distributed column-oriented stores. Therefore, in the current implementation, every SPQL query is 
+In this section, we describe our structured provenance query language, SPQL for short, a component of Swift Provenance Database. It was designed to meet the requirements listed in section \ref{provmodel} and to allow for easier formation of provenance queries for the patterns identified  than can be accomplished with general purpose query languages, such as SQL. SPQL supports exploratory queries, where the user seeks information through a sequence of queries that progressively refine previous outputs, instead of having to compose many subqueries into a single complex query, as it is often the case with SQL. Even though our current implementation uses a relational database as the underlying data model for storing provenance information, it should not be dependent on it, we plan to evaluate alternative underlying data models such as graph databases, Datalog, and distributed column-oriented stores. Therefore, in the current implementation, every SPQL query is 
 translated into a SQL query that is processed by the underlying relational database. While the syntax of SPQL is by design similar to SQL, it does not require detailed knowledge of the underlying database schema for designing queries, but rather only of the entities in a simpler, higher-level abstract provenance schema, and their respective attributes. 
 
 The basic building block of a SPQL query consists of a selection query with the following format:
@@ -126,7 +111,7 @@
 select  compare_run(parameter='proteinId').run_id  where  file.name='nr';
 --------------------------------------
 
-This SPQL query is translated by MTCProv to the following SQL query:
+This SPQL query is translated by Swift Provenance Database to the following SQL query:
 
 --------------------------------------
 select compare_run1.run_id
@@ -142,7 +127,7 @@
 
 == Tutorial ==
 
-MTCProv is a set of scripts, SQL functions and stored procedures, and a query interface. It extracts provenance information from Swift's log files into a relational database. The tools are downloadable through SVN with the command:
+Swift Provenance Database is a set of scripts, SQL functions and stored procedures, and a query interface. It extracts provenance information from Swift's log files into a relational database. The tools are downloadable through SVN with the command:
 
 --------------------------------------
 svn co https://svn.ci.uchicago.edu/svn/vdl2/provenancedb
@@ -150,7 +135,7 @@
 
 === Database Configuration
 
-MTCProv depends on PostgreSQL, version 9.0 or later, due to the use of _Common Table Expressions_ for computing transitive closures of data derivation relationships, supported only on these versions. The file +prov-init.sql+ contains the database schema, and the file +pql_functions.sql+ contain the function and stored procedure definitions. If the user has not created a provenance database yet, this can be done with the following commands (one may need to add "+-U+ _username_" and "+-h+ _hostname_" before the database name "+provdb+", depending on the database server configuration):
+Swift Provenance Database depends on PostgreSQL, version 9.0 or later, due to the use of _Common Table Expressions_ for computing transitive closures of data derivation relationships, supported only on these versions. The file +prov-init.sql+ contains the database schema, and the file +pql_functions.sql+ contain the function and stored procedure definitions. If the user has not created a provenance database yet, this can be done with the following commands (one may need to add "+-U+ _username_" and "+-h+ _hostname_" before the database name "+provdb+", depending on the database server configuration):
 
 --------------------------------------
 createdb provdb
@@ -158,7 +143,7 @@
 psql -f pql-functions.sql provdb
 --------------------------------------
 
-=== MTCProv Configuration
+=== Swift Provenance Database Configuration
 
 The file +etc/provenance.config+ should be edited to define the database configuration. The location of the directory containing the log files should be defined in the variable +LOGREPO+. For instance:
 



From davidk at ci.uchicago.edu  Thu Sep 27 15:04:54 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Thu, 27 Sep 2012 15:04:54 -0500 (CDT)
Subject: [Swift-commit] r5952 - trunk/bin
Message-ID: <20120927200454.DE64B9CC9B@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-27 15:04:54 -0500 (Thu, 27 Sep 2012)
New Revision: 5952

Modified:
   trunk/bin/start-coaster-service
   trunk/bin/stop-coaster-service
Log:
Fix to be able to gracefully stop runs when multiple start-coaster-service processes are running


Modified: trunk/bin/start-coaster-service
===================================================================
--- trunk/bin/start-coaster-service	2012-09-26 19:36:41 UTC (rev 5951)
+++ trunk/bin/start-coaster-service	2012-09-27 20:04:54 UTC (rev 5952)
@@ -364,7 +364,7 @@
 fi
 
 PID_FILE="$HOME/.swift/.coaster-service-pids"
-RUN_DIR=`pwd`
+RUN_DIR=$PWD
 
 # Import settings
 if [ -f "$CMDLN_CONF" ]; then
@@ -378,7 +378,6 @@
 else
    crash "Cannot find coaster-service.conf!"
 fi
-cp $CONFIG_FILE $HOME/.swift/.config
 
 echo "Start-coaster-service..."
 echo "Configuration: $CONFIG_FILE"

Modified: trunk/bin/stop-coaster-service
===================================================================
--- trunk/bin/stop-coaster-service	2012-09-26 19:36:41 UTC (rev 5951)
+++ trunk/bin/stop-coaster-service	2012-09-27 20:04:54 UTC (rev 5952)
@@ -11,12 +11,34 @@
 # Location of required files
 PID_FILE="$HOME/.swift/.coaster-service-pids"
 SWIFTVM_INSTANCES="$HOME/.swift/.swiftvm_instances"
+RUN_DIR=$PWD
 
+# Command line options
+while [ $# -gt 0 ]; do
+   case $1 in
+      -conf) CMDLN_CONF=$2; shift 2;; 
+      *) echo "Do not recognize command line option: $1" 1>&2; exit 1;; 
+   esac
+done
+
 # Import settings
-CONFIG_FILE=$HOME/.swift/.config
+if [ -f "$CMDLN_CONF" ]; then
+   CONFIG_FILE=$CMDLN_CONF
+elif [ -f "$RUN_DIR/coaster-service.conf" ]; then
+   CONFIG_FILE="$RUN_DIR/coaster-service.conf"
+elif [ -f "$HOME/.swift/coaster-service.conf" ]; then
+   CONFIG_FILE="$HOME/.swift/coaster-service.conf"
+elif [ -f "$(dirname $(readlink -f $0))/../etc/coaster-service.conf" ]; then
+   CONFIG_FILE="$(dirname $(readlink -f $0))/../etc/coaster-service.conf"
+else
+   crash "Cannot find coaster-service.conf!"
+fi
 source "$CONFIG_FILE"
 
+echo "Stop-coaster-service..."
+echo "Configuration: $CONFIG_FILE"
 echo Ending coaster processes..
+
 if [ -f "$PID_FILE" ]; then
    for pid in `cat $PID_FILE`
    do



From swift at ci.uchicago.edu  Thu Sep 27 20:25:11 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Thu, 27 Sep 2012 20:25:11 -0500 (CDT)
Subject: [Swift-commit] cog r3480
Message-ID: <20120928012512.2A9638D00081@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3480 | hategan | 2012-09-27 20:23:58 -0500 (Thu, 27 Sep 2012) | 1 line

send a remote log message before dying for easier troubleshooting
------------------------------------------------------------------------
Index: modules/provider-coaster/resources/worker.pl
===================================================================
--- modules/provider-coaster/resources/worker.pl	(revision 3479)
+++ modules/provider-coaster/resources/worker.pl	(working copy)
@@ -146,6 +146,7 @@
 my @PROFILE_EVENTS = ();
 
 my $ID = "-";
+my $CONNECTED = 0;
 
 my $myhost=`hostname`;
 $myhost =~ s/\s+$//;
@@ -395,8 +396,9 @@
 		}
 	}
 	if (!$success) {
-		die "Failed to connect: $!";
+		dieNicely("Failed to connect: $!");
 	}
+	$CONNECTED = 1;
 	$LAST_HEARTBEAT = time();
 }
 
@@ -485,7 +487,8 @@
 			$r = 0;
 		}
 		else {
-			wlog(WARN, "Send failed: $!\n") and die "Send failed: $!";
+			$CONNECTED = 0;
+			dieNicely("Send failed: $!");
 		}
 	}
 	my $diff = sprintf("%.8f", time() - $start);
@@ -583,7 +586,7 @@
 	$$state{"index"} = $index + 1;
 	my $data = $$state{"data"};
 	if ($index > $#$data) {
-		die "Index out of bounds";
+		dieNicely("Index out of bounds in nextArrayData");
 	}
 	return ($index >= $#$data ? FINAL_FLAG : 0, $$data[$index], CONTINUE);
 }
@@ -743,8 +746,7 @@
 
 	my $lendata = length($data);
 	if ($lendata < 20) {
-		wlog WARN, "Received faulty message (length < 20: $lendata)\n";
-		die "Received faulty message (length < 20: $lendata)";
+		dieNicely("Received faulty message (length < 20: $lendata)");
 	}
 	my $tag = unpack("V", substr($data, 0, 4));
 	my $flg = unpack("V", substr($data, 4, 4));
@@ -755,8 +757,7 @@
 	my $chcsum = ($tag ^ $flg ^ $len);
 
 	if ($chcsum != $hcsum) {
-		wlog WARN, "Header checksum failed. Computed checksum: $chcsum, checksum: $hcsum\n";
-		return;
+		dieNicely("Header checksum failed. Computed checksum: $chcsum, checksum: $hcsum");
 	}
 
 	my $msg = "";
@@ -771,7 +772,7 @@
 	my $actuallen = length($msg);
 	wlog(TRACE, " IN: len=$len, actuallen=$actuallen, tag=$tag, flags=$flg, $msg\n");
 	if ($len != $actuallen) {
-		wlog(WARN, "len != actuallen\n");
+		dieNicely("len != actuallen\n");
 	}
 	return ($tag, $flg, $msg);
 }
@@ -903,7 +904,7 @@
 		$DATA = $DATA . $buf;
 		if (length($DATA) == 20) {
 			# wlog DEBUG, "Received " . unpackData($DATA) . "\n";
-			eval { process(unpackData($DATA)); } || (wlog ERROR, "Failed to process data: $@\n" && die "Failed to process data: $@");
+			eval { process(unpackData($DATA)); } || (dieNicely("Failed to process data: $@"));
 			$DATA = "";
 			return;
 		}
@@ -961,7 +962,8 @@
 	}
 	if ($eset && @$eset) {
 		wlog(DEBUG, "Has error\n");
-		die "Connection closed\n";
+		$CONNECTED = 0;
+		dieNicely("Connection closed\n");
 	}
 	if ($rset && @$rset) {
 		# can read
@@ -1024,10 +1026,10 @@
 	my ($state, $tag, $timeout, $flags, $reply) = @_;
 
 	if ($timeout) {
-		die "Failed to register (timeout)\n";
+		dieNicely("Failed to register (timeout)");
 	}
 	elsif ($flags & ERROR_FLAG) {
-		die "Failed to register (service returned error: ".join("\n", $reply).")";
+		dieNicely("Failed to register (service returned error: ".join("\n", $reply).")");
 	}
 	else {
 		$ID = $reply;
@@ -1046,13 +1048,11 @@
 
 	if ($timeout) {
 		if (time() - $LAST_HEARTBEAT > 2 * HEARTBEAT_INTERVAL) {
-			wlog WARN, "No heartbeats received in a while. Dying.\n";
-			die "Lost heartbeat\n";
+			dieNicely("Lost heartbeat");
 		}
 	}
 	elsif ($flags & ERROR_FLAG) {
-		wlog WARN, "Heartbeat failed: $reply\n";
-		die "Heartbeat failed: $reply\n";
+		dieNicely("Heartbeat failed: $reply");
 	}
 	else {
 		wlog INFO, "Heartbeat acknowledged\n";
@@ -1066,6 +1066,18 @@
 			encodeInt($statusCode), encodeInt($errorCode), $msg));
 }
 
+sub dieNicely {
+	my ($msg) = @_;
+	
+	wlog ERROR, "$msg\n";
+	if ($CONNECTED) {
+		$CONNECTED = 0; // avoid recursive calls to this method
+		queueCmd((nullCB(), "RLOG", "WARN", $msg));
+		sendQueued();
+	}
+	die $msg;
+}
+
 sub register {
 	my ($tag, $timeout, $reply) = @_;
 	queueReply($tag, ("OK"));
@@ -1158,13 +1170,12 @@
 	my ($jobid, $file) = @_;
 	my $dir = dirname($file);
 	if (-f $dir) {
-		die "$jobid Cannot create directory $dir. A file with this name already exists";
+		dieNicely("$jobid Cannot create directory $dir. A file with this name already exists");
 	}
 	if (!-d $dir) {
 		wlog DEBUG, "Creating directory $dir\n";
 		if (!mkpath($dir)) {
-			wlog WARN, "Cannot create directory $dir. $!\n";
-			die "Cannot create directory $dir. $!";
+			dieNicely("Cannot create directory $dir. $!");
 		}
 	}
 }
@@ -1186,7 +1197,7 @@
 		# and concurrent operations will fail.
 		my $handle;
 		if (!open($handle, ">", "$dst")) {
-			die "Failed to open $dst: $!";
+			dieNicely("Failed to open $dst: $!");
 		}
 		else {
 			wlog DEBUG, "$jobid Opened $dst\n";
@@ -1405,8 +1416,7 @@
 		if (! -d $pinned_dir) {
 			wlog DEBUG, "mkpath: $pinned_dir\n";
 			mkpath($pinned_dir) ||
-				die "mkPinnedDirectory(): " .
-				"Could not mkdir: $pinned_dir ($!)\n";
+				dieNicely("mkPinnedDirectory(): Could not mkdir: $pinned_dir ($!)");
 		}
 		$PINNED_READY = 1;
 	}
@@ -1419,7 +1429,7 @@
 	wlog DEBUG, "link: $dst -> $pinned_dir$rdst\n";
 	if (! -f "$pinned_dir$rdst") {
 		link($dst, "$pinned_dir$rdst") ||
-			die "getPinnedFile(): Could not link: $pinned_dir$rdst ($!)\n";
+			dieNicely("getPinnedFile(): Could not link: $pinned_dir$rdst ($!)");
 	}
 }
 
@@ -1430,10 +1440,10 @@
 	if (! -d $dir) {
 		wlog DEBUG, "mkpath: $dir\n";
 		mkpath($dir) ||
-			die "getPinnedFile(): Could not mkdir: $dir ($!)\n";
+			dieNicely("getPinnedFile(): Could not mkdir: $dir ($!)");
 	}
 	link("$pinned_dir$rdst", $dst) ||
-		die "getPinnedFile(): Could not link: $!\n";
+		dieNicely("getPinnedFile(): Could not link: $!");
 	if ($PINNED{$rdst} == INFLIGHT) {
 		waitForPinnedFile($rdst, $jobid);
 	}
@@ -1776,7 +1786,7 @@
 
 sub checkJob() {
 	my ($tag, $JOBID, $JOB) = @_;
-
+	
 	wlog INFO, "$JOBID Job info received (tag=$tag)\n";
 	my $executable = $$JOB{"executable"};
 	if (!(defined $JOBID)) {
@@ -1999,12 +2009,12 @@
 	if (defined $stdout) {
 		wlog DEBUG, "STDOUT: $stdout\n";
 		close STDOUT;
-		open STDOUT, ">$stdout" or die "Cannot redirect STDOUT";
+		open STDOUT, ">$stdout" or dieNicely("Cannot redirect STDOUT");
 	}
 	if (defined $stderr) {
 		wlog DEBUG, "STDERR: $stderr\n";
 		close STDERR;
-		open STDERR, ">$stderr" or die "Cannot redirect STDERR";
+		open STDERR, ">$stderr" or dieNicely("Cannot redirect STDERR");
 	}
 	close STDIN;
 


From swift at ci.uchicago.edu  Fri Sep 28 15:45:14 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Fri, 28 Sep 2012 15:45:14 -0500 (CDT)
Subject: [Swift-commit] cog r3481
Message-ID: <20120928204514.636338D0008D@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3481 | hategan | 2012-09-28 15:42:41 -0500 (Fri, 28 Sep 2012) | 1 line

fixed imporper syntax for comment
------------------------------------------------------------------------
Index: modules/provider-coaster/resources/worker.pl
===================================================================
--- modules/provider-coaster/resources/worker.pl	(revision 3480)
+++ modules/provider-coaster/resources/worker.pl	(working copy)
@@ -1071,7 +1071,7 @@
 	
 	wlog ERROR, "$msg\n";
 	if ($CONNECTED) {
-		$CONNECTED = 0; // avoid recursive calls to this method
+		$CONNECTED = 0; # avoid recursive calls to this method
 		queueCmd((nullCB(), "RLOG", "WARN", $msg));
 		sendQueued();
 	}


From swift at ci.uchicago.edu  Sat Sep 29 16:15:38 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Sat, 29 Sep 2012 16:15:38 -0500 (CDT)
Subject: [Swift-commit] cog r3482
Message-ID: <20120929211538.93E898D0009A@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3482 | hategan | 2012-09-29 16:13:54 -0500 (Sat, 29 Sep 2012) | 1 line

fixed passing of maxwalltime in the worker
------------------------------------------------------------------------
Index: modules/provider-coaster/resources/worker.pl
===================================================================
--- modules/provider-coaster/resources/worker.pl	(revision 3481)
+++ modules/provider-coaster/resources/worker.pl	(working copy)
@@ -1727,8 +1727,14 @@
 		elsif ($pair[0] eq "identity") {
 			$JOBID = $pair[1];
 		}
-		elsif ($pair[0] eq "maxwalltime") {
-			$MAXWALLTIME = $pair[1];
+		elsif ($pair[0] eq "attr") {
+			my @ap = split(/=/, $pair[1], 2);
+			if ($ap[0] eq "maxwalltime") {
+				$MAXWALLTIME = $ap[1];
+			}
+			else {
+				wlog WARN, "Ignoring attribute $ap[0] = $ap[1]\n";
+			}
 		}
 		elsif ($pair[0] eq "stagein") {
 			my @pp = split(/\n/, $pair[1], 3);


From davidk at ci.uchicago.edu  Tue Sep 18 11:13:27 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Tue, 18 Sep 2012 16:13:27 -0000
Subject: [Swift-commit] r5930 - in SwiftApps/CMTS/scaling: . input_files
Message-ID: <20120918161039.0B5C99CC9C@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-18 11:10:38 -0500 (Tue, 18 Sep 2012)
New Revision: 5930

Added:
   SwiftApps/CMTS/scaling/input_files/
   SwiftApps/CMTS/scaling/input_files/h0_eq.0.restart.coor
   SwiftApps/CMTS/scaling/input_files/h0_eq.0.restart.vel
   SwiftApps/CMTS/scaling/input_files/h0_eq.0.restart.xsc
   SwiftApps/CMTS/scaling/input_files/h0_solvion.pdb
   SwiftApps/CMTS/scaling/input_files/h0_solvion.psf
Log:
Input files


Added: SwiftApps/CMTS/scaling/input_files/h0_eq.0.restart.coor
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/input_files/h0_eq.0.restart.coor
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/input_files/h0_eq.0.restart.vel
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/scaling/input_files/h0_eq.0.restart.vel
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/scaling/input_files/h0_eq.0.restart.xsc
===================================================================
--- SwiftApps/CMTS/scaling/input_files/h0_eq.0.restart.xsc	                        (rev 0)
+++ SwiftApps/CMTS/scaling/input_files/h0_eq.0.restart.xsc	2012-09-18 16:10:38 UTC (rev 5930)
@@ -0,0 +1,3 @@
+# NAMD extended system configuration restart file
+#$LABELS step a_x a_y a_z b_x b_y b_z c_x c_y c_z o_x o_y o_z s_x s_y s_z s_u s_v s_w
+420000 44.1952 0 0 0 62.4498 0 0 0 45.156 0 0 0 -5.46818e-07 -5.46818e-07 -5.46818e-07 0 0 0

Added: SwiftApps/CMTS/scaling/input_files/h0_solvion.pdb
===================================================================
--- SwiftApps/CMTS/scaling/input_files/h0_solvion.pdb	                        (rev 0)
+++ SwiftApps/CMTS/scaling/input_files/h0_solvion.pdb	2012-09-18 16:10:38 UTC (rev 5930)
@@ -0,0 +1,12498 @@
+CRYST1   45.123   64.578   46.400  90.00  90.00  90.00 P 1           1
+ATOM      1  N   MET P   1      -5.502 -13.586   4.774  1.00  0.00      P1   N
+ATOM      2  HT1 MET P   1      -6.279 -12.923   4.968  1.00  0.00      P1   H
+ATOM      3  HT2 MET P   1      -5.586 -14.461   5.329  1.00  0.00      P1   H
+ATOM      4  HT3 MET P   1      -4.666 -13.182   5.243  1.00  0.00      P1   H
+ATOM      5  CA  MET P   1      -5.442 -13.757   3.329  1.00  0.00      P1   C
+ATOM      6  HA  MET P   1      -6.160 -14.442   2.906  1.00  0.00      P1   H
+ATOM      7  CB  MET P   1      -5.472 -12.304   2.616  1.00  0.00      P1   C
+ATOM      8  HB1 MET P   1      -5.694 -12.418   1.534  1.00  0.00      P1   H
+ATOM      9  HB2 MET P   1      -6.379 -11.827   3.044  1.00  0.00      P1   H
+ATOM     10  CG  MET P   1      -4.206 -11.438   2.906  1.00  0.00      P1   C
+ATOM     11  HG1 MET P   1      -3.939 -11.713   3.949  1.00  0.00      P1   H
+ATOM     12  HG2 MET P   1      -3.424 -11.757   2.185  1.00  0.00      P1   H
+ATOM     13  SD  MET P   1      -4.559  -9.767   2.738  1.00  0.00      P1   S
+ATOM     14  CE  MET P   1      -5.217  -9.419   4.397  1.00  0.00      P1   C
+ATOM     15  HE1 MET P   1      -4.449  -8.884   4.995  1.00  0.00      P1   H
+ATOM     16  HE2 MET P   1      -6.244  -8.994   4.375  1.00  0.00      P1   H
+ATOM     17  HE3 MET P   1      -5.423 -10.274   5.075  1.00  0.00      P1   H
+ATOM     18  C   MET P   1      -4.206 -14.543   2.935  1.00  0.00      P1   C
+ATOM     19  O   MET P   1      -3.386 -14.967   3.768  1.00  0.00      P1   O
+ATOM     20  N   SER P   2      -3.963 -14.797   1.645  1.00  0.00      P1   N
+ATOM     21  HN  SER P   2      -4.653 -14.639   0.943  1.00  0.00      P1   H
+ATOM     22  CA  SER P   2      -2.668 -15.281   1.125  1.00  0.00      P1   C
+ATOM     23  HA  SER P   2      -2.524 -16.273   1.528  1.00  0.00      P1   H
+ATOM     24  CB  SER P   2      -2.743 -15.566  -0.426  1.00  0.00      P1   C
+ATOM     25  HB1 SER P   2      -1.903 -16.247  -0.682  1.00  0.00      P1   H
+ATOM     26  HB2 SER P   2      -3.609 -16.241  -0.597  1.00  0.00      P1   H
+ATOM     27  OG  SER P   2      -2.829 -14.408  -1.272  1.00  0.00      P1   O
+ATOM     28  HG1 SER P   2      -2.816 -14.716  -2.180  1.00  0.00      P1   H
+ATOM     29  C   SER P   2      -1.380 -14.550   1.590  1.00  0.00      P1   C
+ATOM     30  O   SER P   2      -1.538 -13.383   1.895  1.00  0.00      P1   O
+ATOM     31  N   VAL P   3      -0.191 -15.178   1.570  1.00  0.00      P1   N
+ATOM     32  HN  VAL P   3      -0.253 -16.148   1.348  1.00  0.00      P1   H
+ATOM     33  CA  VAL P   3       1.099 -14.602   1.716  1.00  0.00      P1   C
+ATOM     34  HA  VAL P   3       1.121 -14.149   2.697  1.00  0.00      P1   H
+ATOM     35  CB  VAL P   3       2.225 -15.633   1.734  1.00  0.00      P1   C
+ATOM     36  HB  VAL P   3       2.167 -16.168   0.761  1.00  0.00      P1   H
+ATOM     37  CG1 VAL P   3       3.596 -14.949   1.850  1.00  0.00      P1   C
+ATOM     38 HG11 VAL P   3       4.400 -15.712   1.931  1.00  0.00      P1   H
+ATOM     39 HG12 VAL P   3       3.793 -14.257   1.004  1.00  0.00      P1   H
+ATOM     40 HG13 VAL P   3       3.695 -14.356   2.784  1.00  0.00      P1   H
+ATOM     41  CG2 VAL P   3       2.017 -16.532   2.914  1.00  0.00      P1   C
+ATOM     42 HG21 VAL P   3       2.300 -15.947   3.815  1.00  0.00      P1   H
+ATOM     43 HG22 VAL P   3       1.032 -17.044   2.963  1.00  0.00      P1   H
+ATOM     44 HG23 VAL P   3       2.666 -17.407   3.131  1.00  0.00      P1   H
+ATOM     45  C   VAL P   3       1.472 -13.486   0.755  1.00  0.00      P1   C
+ATOM     46  O   VAL P   3       1.738 -12.339   1.174  1.00  0.00      P1   O
+ATOM     47  N   ALA P   4       1.301 -13.668  -0.603  1.00  0.00      P1   N
+ATOM     48  HN  ALA P   4       1.167 -14.601  -0.928  1.00  0.00      P1   H
+ATOM     49  CA  ALA P   4       1.419 -12.704  -1.695  1.00  0.00      P1   C
+ATOM     50  HA  ALA P   4       2.338 -12.173  -1.491  1.00  0.00      P1   H
+ATOM     51  CB  ALA P   4       1.620 -13.354  -3.086  1.00  0.00      P1   C
+ATOM     52  HB1 ALA P   4       1.577 -12.547  -3.849  1.00  0.00      P1   H
+ATOM     53  HB2 ALA P   4       2.666 -13.719  -3.163  1.00  0.00      P1   H
+ATOM     54  HB3 ALA P   4       0.945 -14.189  -3.376  1.00  0.00      P1   H
+ATOM     55  C   ALA P   4       0.323 -11.649  -1.680  1.00  0.00      P1   C
+ATOM     56  O   ALA P   4       0.618 -10.484  -1.958  1.00  0.00      P1   O
+ATOM     57  N   GLY P   5      -0.985 -11.950  -1.330  1.00  0.00      P1   N
+ATOM     58  HN  GLY P   5      -1.137 -12.935  -1.371  1.00  0.00      P1   H
+ATOM     59  CA  GLY P   5      -2.145 -11.021  -1.230  1.00  0.00      P1   C
+ATOM     60  HA1 GLY P   5      -3.107 -11.510  -1.207  1.00  0.00      P1   H
+ATOM     61  HA2 GLY P   5      -2.077 -10.411  -2.119  1.00  0.00      P1   H
+ATOM     62  C   GLY P   5      -2.028 -10.102  -0.010  1.00  0.00      P1   C
+ATOM     63  O   GLY P   5      -2.339  -8.940  -0.111  1.00  0.00      P1   O
+ATOM     64  N   LEU P   6      -1.378 -10.596   1.107  1.00  0.00      P1   N
+ATOM     65  HN  LEU P   6      -1.160 -11.568   1.137  1.00  0.00      P1   H
+ATOM     66  CA  LEU P   6      -1.039  -9.699   2.231  1.00  0.00      P1   C
+ATOM     67  HA  LEU P   6      -1.923  -9.108   2.421  1.00  0.00      P1   H
+ATOM     68  CB  LEU P   6      -0.719 -10.761   3.454  1.00  0.00      P1   C
+ATOM     69  HB1 LEU P   6      -1.615 -11.362   3.717  1.00  0.00      P1   H
+ATOM     70  HB2 LEU P   6       0.011 -11.501   3.064  1.00  0.00      P1   H
+ATOM     71  CG  LEU P   6      -0.149 -10.086   4.710  1.00  0.00      P1   C
+ATOM     72  HG  LEU P   6       0.693  -9.484   4.306  1.00  0.00      P1   H
+ATOM     73  CD1 LEU P   6      -1.161  -9.156   5.318  1.00  0.00      P1   C
+ATOM     74 HD11 LEU P   6      -1.020  -8.974   6.404  1.00  0.00      P1   H
+ATOM     75 HD12 LEU P   6      -0.983  -8.154   4.874  1.00  0.00      P1   H
+ATOM     76 HD13 LEU P   6      -2.120  -9.595   4.968  1.00  0.00      P1   H
+ATOM     77  CD2 LEU P   6       0.264 -11.162   5.718  1.00  0.00      P1   C
+ATOM     78 HD21 LEU P   6       1.059 -11.715   5.174  1.00  0.00      P1   H
+ATOM     79 HD22 LEU P   6       0.758 -10.754   6.626  1.00  0.00      P1   H
+ATOM     80 HD23 LEU P   6      -0.452 -11.875   6.179  1.00  0.00      P1   H
+ATOM     81  C   LEU P   6       0.115  -8.697   1.938  1.00  0.00      P1   C
+ATOM     82  O   LEU P   6       0.067  -7.531   2.337  1.00  0.00      P1   O
+ATOM     83  N   LYS P   7       1.152  -9.198   1.263  1.00  0.00      P1   N
+ATOM     84  HN  LYS P   7       1.134 -10.165   1.018  1.00  0.00      P1   H
+ATOM     85  CA  LYS P   7       2.122  -8.222   0.826  1.00  0.00      P1   C
+ATOM     86  HA  LYS P   7       2.473  -7.651   1.673  1.00  0.00      P1   H
+ATOM     87  CB  LYS P   7       3.306  -8.952   0.139  1.00  0.00      P1   C
+ATOM     88  HB1 LYS P   7       3.104  -9.579  -0.756  1.00  0.00      P1   H
+ATOM     89  HB2 LYS P   7       3.988  -8.150  -0.215  1.00  0.00      P1   H
+ATOM     90  CG  LYS P   7       4.230  -9.726   1.155  1.00  0.00      P1   C
+ATOM     91  HG1 LYS P   7       4.614  -8.973   1.876  1.00  0.00      P1   H
+ATOM     92  HG2 LYS P   7       3.620 -10.445   1.741  1.00  0.00      P1   H
+ATOM     93  CD  LYS P   7       5.286 -10.461   0.425  1.00  0.00      P1   C
+ATOM     94  HD1 LYS P   7       4.770 -10.928  -0.441  1.00  0.00      P1   H
+ATOM     95  HD2 LYS P   7       6.076  -9.723   0.173  1.00  0.00      P1   H
+ATOM     96  CE  LYS P   7       5.772 -11.599   1.297  1.00  0.00      P1   C
+ATOM     97  HE1 LYS P   7       6.248 -11.303   2.257  1.00  0.00      P1   H
+ATOM     98  HE2 LYS P   7       5.039 -12.351   1.659  1.00  0.00      P1   H
+ATOM     99  NZ  LYS P   7       6.815 -12.277   0.489  1.00  0.00      P1   N
+ATOM    100  HZ1 LYS P   7       7.198 -12.955   1.179  1.00  0.00      P1   H
+ATOM    101  HZ2 LYS P   7       6.424 -12.760  -0.343  1.00  0.00      P1   H
+ATOM    102  HZ3 LYS P   7       7.537 -11.637   0.102  1.00  0.00      P1   H
+ATOM    103  C   LYS P   7       1.583  -7.289  -0.243  1.00  0.00      P1   C
+ATOM    104  O   LYS P   7       1.861  -6.147  -0.146  1.00  0.00      P1   O
+ATOM    105  N   LYS P   8       0.795  -7.709  -1.207  1.00  0.00      P1   N
+ATOM    106  HN  LYS P   8       0.585  -8.674  -1.342  1.00  0.00      P1   H
+ATOM    107  CA  LYS P   8       0.033  -6.883  -2.157  1.00  0.00      P1   C
+ATOM    108  HA  LYS P   8       0.632  -6.349  -2.879  1.00  0.00      P1   H
+ATOM    109  CB  LYS P   8      -0.847  -7.895  -3.062  1.00  0.00      P1   C
+ATOM    110  HB1 LYS P   8      -0.170  -8.656  -3.506  1.00  0.00      P1   H
+ATOM    111  HB2 LYS P   8      -1.537  -8.497  -2.432  1.00  0.00      P1   H
+ATOM    112  CG  LYS P   8      -1.622  -7.161  -4.171  1.00  0.00      P1   C
+ATOM    113  HG1 LYS P   8      -2.472  -6.621  -3.702  1.00  0.00      P1   H
+ATOM    114  HG2 LYS P   8      -1.020  -6.423  -4.740  1.00  0.00      P1   H
+ATOM    115  CD  LYS P   8      -2.198  -8.200  -5.177  1.00  0.00      P1   C
+ATOM    116  HD1 LYS P   8      -1.332  -8.763  -5.588  1.00  0.00      P1   H
+ATOM    117  HD2 LYS P   8      -2.910  -8.891  -4.677  1.00  0.00      P1   H
+ATOM    118  CE  LYS P   8      -2.851  -7.388  -6.321  1.00  0.00      P1   C
+ATOM    119  HE1 LYS P   8      -3.834  -6.952  -6.041  1.00  0.00      P1   H
+ATOM    120  HE2 LYS P   8      -2.292  -6.626  -6.908  1.00  0.00      P1   H
+ATOM    121  NZ  LYS P   8      -3.262  -8.374  -7.346  1.00  0.00      P1   N
+ATOM    122  HZ1 LYS P   8      -4.068  -9.017  -7.209  1.00  0.00      P1   H
+ATOM    123  HZ2 LYS P   8      -3.500  -7.821  -8.194  1.00  0.00      P1   H
+ATOM    124  HZ3 LYS P   8      -2.449  -8.945  -7.653  1.00  0.00      P1   H
+ATOM    125  C   LYS P   8      -0.810  -5.764  -1.463  1.00  0.00      P1   C
+ATOM    126  O   LYS P   8      -0.952  -4.621  -1.906  1.00  0.00      P1   O
+ATOM    127  N   GLN P   9      -1.444  -6.117  -0.310  1.00  0.00      P1   N
+ATOM    128  HN  GLN P   9      -1.528  -7.032   0.075  1.00  0.00      P1   H
+ATOM    129  CA  GLN P   9      -2.212  -5.109   0.438  1.00  0.00      P1   C
+ATOM    130  HA  GLN P   9      -2.778  -4.536  -0.281  1.00  0.00      P1   H
+ATOM    131  CB  GLN P   9      -3.230  -5.864   1.385  1.00  0.00      P1   C
+ATOM    132  HB1 GLN P   9      -3.673  -6.804   0.995  1.00  0.00      P1   H
+ATOM    133  HB2 GLN P   9      -2.714  -6.298   2.267  1.00  0.00      P1   H
+ATOM    134  CG  GLN P   9      -4.427  -4.905   1.738  1.00  0.00      P1   C
+ATOM    135  HG1 GLN P   9      -4.001  -4.168   2.451  1.00  0.00      P1   H
+ATOM    136  HG2 GLN P   9      -4.826  -4.437   0.812  1.00  0.00      P1   H
+ATOM    137  CD  GLN P   9      -5.395  -5.677   2.609  1.00  0.00      P1   C
+ATOM    138  OE1 GLN P   9      -6.388  -6.081   1.958  1.00  0.00      P1   O
+ATOM    139  NE2 GLN P   9      -5.177  -5.779   3.913  1.00  0.00      P1   N
+ATOM    140 HE21 GLN P   9      -5.852  -6.300   4.436  1.00  0.00      P1   H
+ATOM    141 HE22 GLN P   9      -4.396  -5.318   4.333  1.00  0.00      P1   H
+ATOM    142  C   GLN P   9      -1.386  -4.067   1.182  1.00  0.00      P1   C
+ATOM    143  O   GLN P   9      -1.680  -2.858   1.275  1.00  0.00      P1   O
+ATOM    144  N   PHE P  10      -0.274  -4.510   1.762  1.00  0.00      P1   N
+ATOM    145  HN  PHE P  10      -0.165  -5.484   1.940  1.00  0.00      P1   H
+ATOM    146  CA  PHE P  10       0.821  -3.634   2.238  1.00  0.00      P1   C
+ATOM    147  HA  PHE P  10       0.355  -2.998   2.975  1.00  0.00      P1   H
+ATOM    148  CB  PHE P  10       1.975  -4.494   2.869  1.00  0.00      P1   C
+ATOM    149  HB1 PHE P  10       1.881  -5.478   2.360  1.00  0.00      P1   H
+ATOM    150  HB2 PHE P  10       2.969  -4.079   2.597  1.00  0.00      P1   H
+ATOM    151  CG  PHE P  10       1.911  -4.537   4.346  1.00  0.00      P1   C
+ATOM    152  CD1 PHE P  10       1.222  -5.688   4.959  1.00  0.00      P1   C
+ATOM    153  HD1 PHE P  10       0.756  -6.432   4.329  1.00  0.00      P1   H
+ATOM    154  CE1 PHE P  10       1.176  -5.889   6.303  1.00  0.00      P1   C
+ATOM    155  HE1 PHE P  10       0.701  -6.754   6.742  1.00  0.00      P1   H
+ATOM    156  CZ  PHE P  10       1.689  -4.900   7.131  1.00  0.00      P1   C
+ATOM    157  HZ  PHE P  10       1.631  -4.988   8.206  1.00  0.00      P1   H
+ATOM    158  CD2 PHE P  10       2.549  -3.647   5.265  1.00  0.00      P1   C
+ATOM    159  HD2 PHE P  10       3.183  -2.835   4.941  1.00  0.00      P1   H
+ATOM    160  CE2 PHE P  10       2.440  -3.857   6.683  1.00  0.00      P1   C
+ATOM    161  HE2 PHE P  10       2.948  -3.142   7.312  1.00  0.00      P1   H
+ATOM    162  C   PHE P  10       1.458  -2.681   1.204  1.00  0.00      P1   C
+ATOM    163  O   PHE P  10       1.682  -1.519   1.507  1.00  0.00      P1   O
+ATOM    164  N   HSD P  11       1.667  -3.164  -0.040  1.00  0.00      P1   N
+ATOM    165  HN  HSD P  11       1.372  -4.087  -0.274  1.00  0.00      P1   H
+ATOM    166  CA  HSD P  11       2.186  -2.380  -1.153  1.00  0.00      P1   C
+ATOM    167  HA  HSD P  11       3.167  -1.967  -0.966  1.00  0.00      P1   H
+ATOM    168  CB  HSD P  11       2.335  -3.436  -2.282  1.00  0.00      P1   C
+ATOM    169  HB1 HSD P  11       3.405  -3.735  -2.322  1.00  0.00      P1   H
+ATOM    170  HB2 HSD P  11       1.733  -4.359  -2.133  1.00  0.00      P1   H
+ATOM    171  ND1 HSD P  11       2.802  -2.053  -4.407  1.00  0.00      P1   N
+ATOM    172  HD1 HSD P  11       3.571  -1.465  -4.156  1.00  0.00      P1   H
+ATOM    173  CG  HSD P  11       2.072  -2.978  -3.685  1.00  0.00      P1   C
+ATOM    174  CE1 HSD P  11       2.114  -1.931  -5.576  1.00  0.00      P1   C
+ATOM    175  HE1 HSD P  11       2.389  -1.180  -6.317  1.00  0.00      P1   H
+ATOM    176  NE2 HSD P  11       1.032  -2.671  -5.608  1.00  0.00      P1   N
+ATOM    177  CD2 HSD P  11       1.006  -3.368  -4.400  1.00  0.00      P1   C
+ATOM    178  HD2 HSD P  11       0.265  -4.123  -4.166  1.00  0.00      P1   H
+ATOM    179  C   HSD P  11       1.224  -1.266  -1.463  1.00  0.00      P1   C
+ATOM    180  O   HSD P  11       1.692  -0.139  -1.778  1.00  0.00      P1   O
+ATOM    181  N   LYS P  12      -0.099  -1.606  -1.537  1.00  0.00      P1   N
+ATOM    182  HN  LYS P  12      -0.537  -2.484  -1.362  1.00  0.00      P1   H
+ATOM    183  CA  LYS P  12      -1.063  -0.686  -2.020  1.00  0.00      P1   C
+ATOM    184  HA  LYS P  12      -0.610  -0.246  -2.897  1.00  0.00      P1   H
+ATOM    185  CB  LYS P  12      -2.410  -1.365  -2.314  1.00  0.00      P1   C
+ATOM    186  HB1 LYS P  12      -2.633  -2.209  -1.626  1.00  0.00      P1   H
+ATOM    187  HB2 LYS P  12      -3.203  -0.597  -2.185  1.00  0.00      P1   H
+ATOM    188  CG  LYS P  12      -2.465  -1.976  -3.754  1.00  0.00      P1   C
+ATOM    189  HG1 LYS P  12      -2.670  -1.124  -4.438  1.00  0.00      P1   H
+ATOM    190  HG2 LYS P  12      -1.501  -2.522  -3.841  1.00  0.00      P1   H
+ATOM    191  CD  LYS P  12      -3.657  -2.899  -4.051  1.00  0.00      P1   C
+ATOM    192  HD1 LYS P  12      -3.608  -3.597  -3.188  1.00  0.00      P1   H
+ATOM    193  HD2 LYS P  12      -4.629  -2.364  -3.987  1.00  0.00      P1   H
+ATOM    194  CE  LYS P  12      -3.406  -3.819  -5.280  1.00  0.00      P1   C
+ATOM    195  HE1 LYS P  12      -2.344  -4.106  -5.432  1.00  0.00      P1   H
+ATOM    196  HE2 LYS P  12      -4.178  -4.592  -5.484  1.00  0.00      P1   H
+ATOM    197  NZ  LYS P  12      -3.552  -2.956  -6.464  1.00  0.00      P1   N
+ATOM    198  HZ1 LYS P  12      -2.797  -2.241  -6.477  1.00  0.00      P1   H
+ATOM    199  HZ2 LYS P  12      -3.374  -3.533  -7.311  1.00  0.00      P1   H
+ATOM    200  HZ3 LYS P  12      -4.457  -2.450  -6.543  1.00  0.00      P1   H
+ATOM    201  C   LYS P  12      -1.226   0.520  -1.131  1.00  0.00      P1   C
+ATOM    202  O   LYS P  12      -1.322   1.667  -1.638  1.00  0.00      P1   O
+ATOM    203  N   ALA P  13      -1.268   0.248   0.248  1.00  0.00      P1   N
+ATOM    204  HN  ALA P  13      -1.191  -0.704   0.534  1.00  0.00      P1   H
+ATOM    205  CA  ALA P  13      -1.285   1.165   1.390  1.00  0.00      P1   C
+ATOM    206  HA  ALA P  13      -2.214   1.693   1.241  1.00  0.00      P1   H
+ATOM    207  CB  ALA P  13      -1.097   0.304   2.630  1.00  0.00      P1   C
+ATOM    208  HB1 ALA P  13      -0.237  -0.399   2.622  1.00  0.00      P1   H
+ATOM    209  HB2 ALA P  13      -1.170   1.021   3.476  1.00  0.00      P1   H
+ATOM    210  HB3 ALA P  13      -1.898  -0.404   2.932  1.00  0.00      P1   H
+ATOM    211  C   ALA P  13      -0.153   2.216   1.312  1.00  0.00      P1   C
+ATOM    212  O   ALA P  13      -0.399   3.446   1.296  1.00  0.00      P1   O
+ATOM    213  N   THR P  14       1.111   1.701   1.377  1.00  0.00      P1   N
+ATOM    214  HN  THR P  14       1.294   0.741   1.579  1.00  0.00      P1   H
+ATOM    215  CA  THR P  14       2.268   2.562   1.205  1.00  0.00      P1   C
+ATOM    216  HA  THR P  14       2.218   3.213   2.065  1.00  0.00      P1   H
+ATOM    217  CB  THR P  14       3.580   1.868   1.349  1.00  0.00      P1   C
+ATOM    218  HB  THR P  14       4.360   2.651   1.240  1.00  0.00      P1   H
+ATOM    219  OG1 THR P  14       3.843   0.769   0.549  1.00  0.00      P1   O
+ATOM    220  HG1 THR P  14       3.203   0.100   0.802  1.00  0.00      P1   H
+ATOM    221  CG2 THR P  14       3.758   1.391   2.785  1.00  0.00      P1   C
+ATOM    222 HG21 THR P  14       3.086   0.524   2.958  1.00  0.00      P1   H
+ATOM    223 HG22 THR P  14       4.781   0.976   2.918  1.00  0.00      P1   H
+ATOM    224 HG23 THR P  14       3.477   2.169   3.526  1.00  0.00      P1   H
+ATOM    225  C   THR P  14       2.406   3.403  -0.140  1.00  0.00      P1   C
+ATOM    226  O   THR P  14       2.773   4.567  -0.084  1.00  0.00      P1   O
+ATOM    227  N   GLN P  15       1.911   2.903  -1.229  1.00  0.00      P1   N
+ATOM    228  HN  GLN P  15       1.558   1.970  -1.242  1.00  0.00      P1   H
+ATOM    229  CA  GLN P  15       1.762   3.603  -2.538  1.00  0.00      P1   C
+ATOM    230  HA  GLN P  15       2.676   4.135  -2.754  1.00  0.00      P1   H
+ATOM    231  CB  GLN P  15       1.323   2.455  -3.553  1.00  0.00      P1   C
+ATOM    232  HB1 GLN P  15       2.100   1.662  -3.505  1.00  0.00      P1   H
+ATOM    233  HB2 GLN P  15       0.383   2.007  -3.164  1.00  0.00      P1   H
+ATOM    234  CG  GLN P  15       0.930   3.061  -4.880  1.00  0.00      P1   C
+ATOM    235  HG1 GLN P  15       0.026   3.694  -4.758  1.00  0.00      P1   H
+ATOM    236  HG2 GLN P  15       1.830   3.630  -5.198  1.00  0.00      P1   H
+ATOM    237  CD  GLN P  15       0.595   2.056  -5.968  1.00  0.00      P1   C
+ATOM    238  OE1 GLN P  15       0.083   0.953  -5.730  1.00  0.00      P1   O
+ATOM    239  NE2 GLN P  15       0.804   2.482  -7.241  1.00  0.00      P1   N
+ATOM    240 HE21 GLN P  15       1.355   3.309  -7.351  1.00  0.00      P1   H
+ATOM    241 HE22 GLN P  15       0.922   1.719  -7.876  1.00  0.00      P1   H
+ATOM    242  C   GLN P  15       0.760   4.744  -2.456  1.00  0.00      P1   C
+ATOM    243  O   GLN P  15       1.024   5.874  -3.006  1.00  0.00      P1   O
+ATOM    244  N   LYS P  16      -0.374   4.481  -1.872  1.00  0.00      P1   N
+ATOM    245  HN  LYS P  16      -0.478   3.537  -1.569  1.00  0.00      P1   H
+ATOM    246  CA  LYS P  16      -1.397   5.428  -1.491  1.00  0.00      P1   C
+ATOM    247  HA  LYS P  16      -1.785   6.014  -2.311  1.00  0.00      P1   H
+ATOM    248  CB  LYS P  16      -2.755   4.704  -0.907  1.00  0.00      P1   C
+ATOM    249  HB1 LYS P  16      -2.493   3.997  -0.091  1.00  0.00      P1   H
+ATOM    250  HB2 LYS P  16      -3.333   5.478  -0.358  1.00  0.00      P1   H
+ATOM    251  CG  LYS P  16      -3.661   4.003  -1.971  1.00  0.00      P1   C
+ATOM    252  HG1 LYS P  16      -4.057   4.738  -2.704  1.00  0.00      P1   H
+ATOM    253  HG2 LYS P  16      -3.027   3.421  -2.674  1.00  0.00      P1   H
+ATOM    254  CD  LYS P  16      -4.731   3.232  -1.204  1.00  0.00      P1   C
+ATOM    255  HD1 LYS P  16      -4.274   2.341  -0.724  1.00  0.00      P1   H
+ATOM    256  HD2 LYS P  16      -5.150   3.761  -0.321  1.00  0.00      P1   H
+ATOM    257  CE  LYS P  16      -5.826   2.648  -2.141  1.00  0.00      P1   C
+ATOM    258  HE1 LYS P  16      -6.333   3.537  -2.574  1.00  0.00      P1   H
+ATOM    259  HE2 LYS P  16      -5.447   1.938  -2.906  1.00  0.00      P1   H
+ATOM    260  NZ  LYS P  16      -6.809   1.955  -1.314  1.00  0.00      P1   N
+ATOM    261  HZ1 LYS P  16      -7.586   1.656  -1.938  1.00  0.00      P1   H
+ATOM    262  HZ2 LYS P  16      -6.363   1.111  -0.904  1.00  0.00      P1   H
+ATOM    263  HZ3 LYS P  16      -7.250   2.540  -0.575  1.00  0.00      P1   H
+ATOM    264  C   LYS P  16      -1.070   6.543  -0.575  1.00  0.00      P1   C
+ATOM    265  O   LYS P  16      -1.436   7.705  -0.780  1.00  0.00      P1   O
+ATOM    266  N   VAL P  17      -0.161   6.317   0.390  1.00  0.00      P1   N
+ATOM    267  HN  VAL P  17       0.092   5.395   0.672  1.00  0.00      P1   H
+ATOM    268  CA  VAL P  17       0.449   7.381   1.198  1.00  0.00      P1   C
+ATOM    269  HA  VAL P  17      -0.344   8.094   1.365  1.00  0.00      P1   H
+ATOM    270  CB  VAL P  17       0.982   6.716   2.408  1.00  0.00      P1   C
+ATOM    271  HB  VAL P  17       1.669   5.866   2.204  1.00  0.00      P1   H
+ATOM    272  CG1 VAL P  17       1.851   7.733   3.208  1.00  0.00      P1   C
+ATOM    273 HG11 VAL P  17       1.262   8.672   3.281  1.00  0.00      P1   H
+ATOM    274 HG12 VAL P  17       1.917   7.342   4.245  1.00  0.00      P1   H
+ATOM    275 HG13 VAL P  17       2.909   7.921   2.927  1.00  0.00      P1   H
+ATOM    276  CG2 VAL P  17      -0.178   6.191   3.217  1.00  0.00      P1   C
+ATOM    277 HG21 VAL P  17      -0.585   5.359   2.604  1.00  0.00      P1   H
+ATOM    278 HG22 VAL P  17       0.093   5.667   4.159  1.00  0.00      P1   H
+ATOM    279 HG23 VAL P  17      -0.986   6.932   3.391  1.00  0.00      P1   H
+ATOM    280  C   VAL P  17       1.407   8.192   0.390  1.00  0.00      P1   C
+ATOM    281  O   VAL P  17       1.523   9.388   0.564  1.00  0.00      P1   O
+ATOM    282  N   SER P  18       2.184   7.703  -0.522  1.00  0.00      P1   N
+ATOM    283  HN  SER P  18       2.461   6.748  -0.473  1.00  0.00      P1   H
+ATOM    284  CA  SER P  18       2.907   8.486  -1.522  1.00  0.00      P1   C
+ATOM    285  HA  SER P  18       3.525   9.195  -0.990  1.00  0.00      P1   H
+ATOM    286  CB  SER P  18       3.938   7.616  -2.415  1.00  0.00      P1   C
+ATOM    287  HB1 SER P  18       3.488   6.912  -3.148  1.00  0.00      P1   H
+ATOM    288  HB2 SER P  18       4.496   8.308  -3.081  1.00  0.00      P1   H
+ATOM    289  OG  SER P  18       4.768   6.733  -1.670  1.00  0.00      P1   O
+ATOM    290  HG1 SER P  18       4.636   5.841  -1.999  1.00  0.00      P1   H
+ATOM    291  C   SER P  18       1.970   9.348  -2.410  1.00  0.00      P1   C
+ATOM    292  O   SER P  18       2.277  10.508  -2.660  1.00  0.00      P1   O
+ATOM    293  N   GLU P  19       0.858   8.783  -2.784  1.00  0.00      P1   N
+ATOM    294  HN  GLU P  19       0.793   7.801  -2.625  1.00  0.00      P1   H
+ATOM    295  CA  GLU P  19      -0.134   9.388  -3.611  1.00  0.00      P1   C
+ATOM    296  HA  GLU P  19       0.326   9.620  -4.559  1.00  0.00      P1   H
+ATOM    297  CB  GLU P  19      -1.087   8.315  -4.148  1.00  0.00      P1   C
+ATOM    298  HB1 GLU P  19      -0.548   7.350  -4.260  1.00  0.00      P1   H
+ATOM    299  HB2 GLU P  19      -1.928   8.298  -3.422  1.00  0.00      P1   H
+ATOM    300  CG  GLU P  19      -1.585   8.608  -5.557  1.00  0.00      P1   C
+ATOM    301  HG1 GLU P  19      -1.826   9.678  -5.733  1.00  0.00      P1   H
+ATOM    302  HG2 GLU P  19      -0.696   8.658  -6.223  1.00  0.00      P1   H
+ATOM    303  CD  GLU P  19      -2.651   7.670  -6.147  1.00  0.00      P1   C
+ATOM    304  OE1 GLU P  19      -3.257   6.765  -5.531  1.00  0.00      P1   O
+ATOM    305  OE2 GLU P  19      -2.691   7.775  -7.448  1.00  0.00      P1   O
+ATOM    306  C   GLU P  19      -0.938  10.588  -3.140  1.00  0.00      P1   C
+ATOM    307  O   GLU P  19      -1.118  11.595  -3.753  1.00  0.00      P1   O
+ATOM    308  N   LYS P  20      -1.531  10.577  -1.926  1.00  0.00      P1   N
+ATOM    309  HN  LYS P  20      -1.417   9.773  -1.349  1.00  0.00      P1   H
+ATOM    310  CA  LYS P  20      -2.415  11.613  -1.446  1.00  0.00      P1   C
+ATOM    311  HA  LYS P  20      -2.986  11.946  -2.301  1.00  0.00      P1   H
+ATOM    312  CB  LYS P  20      -3.377  11.040  -0.387  1.00  0.00      P1   C
+ATOM    313  HB1 LYS P  20      -2.747  10.842   0.507  1.00  0.00      P1   H
+ATOM    314  HB2 LYS P  20      -3.991  11.908  -0.067  1.00  0.00      P1   H
+ATOM    315  CG  LYS P  20      -4.198   9.895  -0.916  1.00  0.00      P1   C
+ATOM    316  HG1 LYS P  20      -4.664  10.207  -1.874  1.00  0.00      P1   H
+ATOM    317  HG2 LYS P  20      -3.475   9.088  -1.163  1.00  0.00      P1   H
+ATOM    318  CD  LYS P  20      -5.378   9.408   0.003  1.00  0.00      P1   C
+ATOM    319  HD1 LYS P  20      -5.026   9.316   1.053  1.00  0.00      P1   H
+ATOM    320  HD2 LYS P  20      -6.166  10.185  -0.089  1.00  0.00      P1   H
+ATOM    321  CE  LYS P  20      -5.976   8.028  -0.202  1.00  0.00      P1   C
+ATOM    322  HE1 LYS P  20      -5.394   7.089  -0.091  1.00  0.00      P1   H
+ATOM    323  HE2 LYS P  20      -6.811   7.941   0.526  1.00  0.00      P1   H
+ATOM    324  NZ  LYS P  20      -6.640   7.978  -1.517  1.00  0.00      P1   N
+ATOM    325  HZ1 LYS P  20      -5.922   7.834  -2.255  1.00  0.00      P1   H
+ATOM    326  HZ2 LYS P  20      -7.249   7.146  -1.654  1.00  0.00      P1   H
+ATOM    327  HZ3 LYS P  20      -7.229   8.779  -1.820  1.00  0.00      P1   H
+ATOM    328  C   LYS P  20      -1.618  12.806  -0.896  1.00  0.00      P1   C
+ATOM    329  O   LYS P  20      -0.542  12.843  -0.339  1.00  0.00      P1   O
+ATOM    330  N   VAL P  21      -2.125  14.040  -0.997  1.00  0.00      P1   N
+ATOM    331  HN  VAL P  21      -1.589  14.757  -0.557  1.00  0.00      P1   H
+ATOM    332  CA  VAL P  21      -3.341  14.644  -1.614  1.00  0.00      P1   C
+ATOM    333  HA  VAL P  21      -4.030  13.843  -1.835  1.00  0.00      P1   H
+ATOM    334  CB  VAL P  21      -4.011  15.609  -0.669  1.00  0.00      P1   C
+ATOM    335  HB  VAL P  21      -3.257  16.407  -0.499  1.00  0.00      P1   H
+ATOM    336  CG1 VAL P  21      -5.212  16.342  -1.292  1.00  0.00      P1   C
+ATOM    337 HG11 VAL P  21      -5.977  15.564  -1.503  1.00  0.00      P1   H
+ATOM    338 HG12 VAL P  21      -5.593  17.171  -0.658  1.00  0.00      P1   H
+ATOM    339 HG13 VAL P  21      -4.935  16.791  -2.269  1.00  0.00      P1   H
+ATOM    340  CG2 VAL P  21      -4.323  14.775   0.580  1.00  0.00      P1   C
+ATOM    341 HG21 VAL P  21      -4.865  15.497   1.228  1.00  0.00      P1   H
+ATOM    342 HG22 VAL P  21      -5.069  13.998   0.307  1.00  0.00      P1   H
+ATOM    343 HG23 VAL P  21      -3.539  14.330   1.230  1.00  0.00      P1   H
+ATOM    344  C   VAL P  21      -3.010  15.272  -2.959  1.00  0.00      P1   C
+ATOM    345  O   VAL P  21      -3.839  15.319  -3.860  1.00  0.00      P1   O
+ATOM    346  C   GLY P  22      -1.397  15.470  -5.620  1.00  0.00      P1   C
+ATOM    347  OT1 GLY P  22      -2.148  14.836  -5.435  1.00  0.00      P1   O
+ATOM    348  OT2 GLY P  22      -0.850  15.846  -6.368  1.00  0.00      P1   O
+ATOM    349  N   GLY P  22      -1.649  15.599  -3.086  1.00  0.00      P1   N
+ATOM    350  HN  GLY P  22      -1.161  15.595  -2.216  1.00  0.00      P1   H
+ATOM    351  CA  GLY P  22      -0.894  16.102  -4.234  1.00  0.00      P1   C
+ATOM    352  HA1 GLY P  22       0.165  15.890  -4.210  1.00  0.00      P1   H
+ATOM    353  HA2 GLY P  22      -1.082  17.164  -4.273  1.00  0.00      P1   H
+ATOM    354  OH2 TIP3W   2     -18.446  29.454 -17.866  1.00  0.00      WT1  O
+ATOM    355  H1  TIP3W   2     -18.264  28.553 -17.877  1.00  0.00      WT1  H
+ATOM    356  H2  TIP3W   2     -19.283  29.515 -18.282  1.00  0.00      WT1  H
+ATOM    357  OH2 TIP3W   3      -9.830  20.937 -19.338  1.00  0.00      WT1  O
+ATOM    358  H1  TIP3W   3     -10.059  20.959 -18.361  1.00  0.00      WT1  H
+ATOM    359  H2  TIP3W   3     -10.547  21.340 -19.740  1.00  0.00      WT1  H
+ATOM    360  OH2 TIP3W   5     -18.918 -22.325  -7.290  1.00  0.00      WT1  O
+ATOM    361  H1  TIP3W   5     -19.362 -21.956  -8.093  1.00  0.00      WT1  H
+ATOM    362  H2  TIP3W   5     -19.494 -22.028  -6.567  1.00  0.00      WT1  H
+ATOM    363  OH2 TIP3W   7     -16.553 -27.531  -2.303  1.00  0.00      WT1  O
+ATOM    364  H1  TIP3W   7     -16.508 -27.183  -1.396  1.00  0.00      WT1  H
+ATOM    365  H2  TIP3W   7     -15.994 -28.319  -2.233  1.00  0.00      WT1  H
+ATOM    366  OH2 TIP3W   8     -18.017 -28.447   6.693  1.00  0.00      WT1  O
+ATOM    367  H1  TIP3W   8     -18.627 -29.247   6.786  1.00  0.00      WT1  H
+ATOM    368  H2  TIP3W   8     -18.591 -27.752   6.228  1.00  0.00      WT1  H
+ATOM    369  OH2 TIP3W  15     -21.611 -18.400  15.373  1.00  0.00      WT1  O
+ATOM    370  H1  TIP3W  15     -21.449 -19.144  14.772  1.00  0.00      WT1  H
+ATOM    371  H2  TIP3W  15     -21.967 -18.868  16.166  1.00  0.00      WT1  H
+ATOM    372  OH2 TIP3W  21     -17.400 -15.711 -11.122  1.00  0.00      WT1  O
+ATOM    373  H1  TIP3W  21     -16.503 -15.428 -11.378  1.00  0.00      WT1  H
+ATOM    374  H2  TIP3W  21     -17.249 -16.575 -10.704  1.00  0.00      WT1  H
+ATOM    375  OH2 TIP3W  26      -8.149 -26.613   7.362  1.00  0.00      WT1  O
+ATOM    376  H1  TIP3W  26      -9.062 -27.088   7.338  1.00  0.00      WT1  H
+ATOM    377  H2  TIP3W  26      -7.602 -27.294   7.779  1.00  0.00      WT1  H
+ATOM    378  OH2 TIP3W  29     -14.262 -18.596  -1.862  1.00  0.00      WT1  O
+ATOM    379  H1  TIP3W  29     -13.953 -19.059  -1.082  1.00  0.00      WT1  H
+ATOM    380  H2  TIP3W  29     -14.080 -19.291  -2.549  1.00  0.00      WT1  H
+ATOM    381  OH2 TIP3W  30     -11.124  -6.381   8.179  1.00  0.00      WT1  O
+ATOM    382  H1  TIP3W  30     -11.200  -5.712   8.882  1.00  0.00      WT1  H
+ATOM    383  H2  TIP3W  30     -11.967  -6.327   7.742  1.00  0.00      WT1  H
+ATOM    384  OH2 TIP3W  44     -18.800 -16.089 -21.884  1.00  0.00      WT1  O
+ATOM    385  H1  TIP3W  44     -18.805 -17.019 -21.998  1.00  0.00      WT1  H
+ATOM    386  H2  TIP3W  44     -18.058 -15.827 -22.413  1.00  0.00      WT1  H
+ATOM    387  OH2 TIP3W  46     -16.381 -25.416  -4.752  1.00  0.00      WT1  O
+ATOM    388  H1  TIP3W  46     -15.804 -25.060  -4.042  1.00  0.00      WT1  H
+ATOM    389  H2  TIP3W  46     -17.277 -25.345  -4.394  1.00  0.00      WT1  H
+ATOM    390  OH2 TIP3W  47      -6.460 -17.706 -18.617  1.00  0.00      WT1  O
+ATOM    391  H1  TIP3W  47      -6.516 -18.135 -19.468  1.00  0.00      WT1  H
+ATOM    392  H2  TIP3W  47      -5.781 -16.953 -18.749  1.00  0.00      WT1  H
+ATOM    393  OH2 TIP3W  48     -19.836 -23.563 -13.565  1.00  0.00      WT1  O
+ATOM    394  H1  TIP3W  48     -20.476 -24.117 -13.196  1.00  0.00      WT1  H
+ATOM    395  H2  TIP3W  48     -20.422 -23.162 -14.232  1.00  0.00      WT1  H
+ATOM    396  OH2 TIP3W  52     -18.651 -16.212  -1.085  1.00  0.00      WT1  O
+ATOM    397  H1  TIP3W  52     -17.716 -16.373  -1.209  1.00  0.00      WT1  H
+ATOM    398  H2  TIP3W  52     -18.931 -17.040  -0.613  1.00  0.00      WT1  H
+ATOM    399  OH2 TIP3W  53     -19.595 -21.245   4.666  1.00  0.00      WT1  O
+ATOM    400  H1  TIP3W  53     -18.992 -21.439   3.935  1.00  0.00      WT1  H
+ATOM    401  H2  TIP3W  53     -20.172 -20.632   4.236  1.00  0.00      WT1  H
+ATOM    402  OH2 TIP3W  55     -18.346 -25.370   3.887  1.00  0.00      WT1  O
+ATOM    403  H1  TIP3W  55     -17.930 -24.576   3.464  1.00  0.00      WT1  H
+ATOM    404  H2  TIP3W  55     -18.800 -24.979   4.618  1.00  0.00      WT1  H
+ATOM    405  OH2 TIP3W  56     -15.414 -25.408  15.387  1.00  0.00      WT1  O
+ATOM    406  H1  TIP3W  56     -15.546 -24.857  16.133  1.00  0.00      WT1  H
+ATOM    407  H2  TIP3W  56     -16.342 -25.651  15.069  1.00  0.00      WT1  H
+ATOM    408  OH2 TIP3W  64     -11.912 -23.498 -18.208  1.00  0.00      WT1  O
+ATOM    409  H1  TIP3W  64     -11.588 -23.536 -17.262  1.00  0.00      WT1  H
+ATOM    410  H2  TIP3W  64     -12.838 -23.137 -18.119  1.00  0.00      WT1  H
+ATOM    411  OH2 TIP3W  65     -17.561  30.304 -14.283  1.00  0.00      WT1  O
+ATOM    412  H1  TIP3W  65     -17.267  29.393 -14.381  1.00  0.00      WT1  H
+ATOM    413  H2  TIP3W  65     -17.142  30.710 -15.073  1.00  0.00      WT1  H
+ATOM    414  OH2 TIP3W  67     -22.584 -26.740  -8.603  1.00  0.00      WT1  O
+ATOM    415  H1  TIP3W  67     -22.103 -26.417  -9.364  1.00  0.00      WT1  H
+ATOM    416  H2  TIP3W  67     -21.978 -26.626  -7.847  1.00  0.00      WT1  H
+ATOM    417  OH2 TIP3W  68     -12.704 -23.251  -8.278  1.00  0.00      WT1  O
+ATOM    418  H1  TIP3W  68     -13.012 -22.654  -7.597  1.00  0.00      WT1  H
+ATOM    419  H2  TIP3W  68     -12.565 -24.143  -7.905  1.00  0.00      WT1  H
+ATOM    420  OH2 TIP3W  71     -14.622 -26.300   6.259  1.00  0.00      WT1  O
+ATOM    421  H1  TIP3W  71     -14.344 -27.201   6.405  1.00  0.00      WT1  H
+ATOM    422  H2  TIP3W  71     -14.164 -25.862   7.043  1.00  0.00      WT1  H
+ATOM    423  OH2 TIP3W  75       1.591 -18.136  14.932  1.00  0.00      WT1  O
+ATOM    424  H1  TIP3W  75       0.948 -18.465  14.265  1.00  0.00      WT1  H
+ATOM    425  H2  TIP3W  75       2.476 -18.325  14.488  1.00  0.00      WT1  H
+ATOM    426  OH2 TIP3W  76     -16.270 -27.119   4.301  1.00  0.00      WT1  O
+ATOM    427  H1  TIP3W  76     -15.946 -26.776   5.169  1.00  0.00      WT1  H
+ATOM    428  H2  TIP3W  76     -17.023 -26.555   4.086  1.00  0.00      WT1  H
+ATOM    429  OH2 TIP3W  85     -13.663  31.072 -18.928  1.00  0.00      WT1  O
+ATOM    430  H1  TIP3W  85     -13.910  31.813 -19.439  1.00  0.00      WT1  H
+ATOM    431  H2  TIP3W  85     -12.688  31.119 -19.065  1.00  0.00      WT1  H
+ATOM    432  OH2 TIP3W  86      -9.697  -2.747 -14.107  1.00  0.00      WT1  O
+ATOM    433  H1  TIP3W  86     -10.008  -2.611 -13.219  1.00  0.00      WT1  H
+ATOM    434  H2  TIP3W  86      -8.822  -3.070 -13.982  1.00  0.00      WT1  H
+ATOM    435  OH2 TIP3W  87     -20.925 -25.726 -21.251  1.00  0.00      WT1  O
+ATOM    436  H1  TIP3W  87     -20.643 -26.668 -21.213  1.00  0.00      WT1  H
+ATOM    437  H2  TIP3W  87     -21.808 -25.808 -21.711  1.00  0.00      WT1  H
+ATOM    438  OH2 TIP3W  88     -17.765 -11.804 -11.955  1.00  0.00      WT1  O
+ATOM    439  H1  TIP3W  88     -17.120 -11.625 -11.231  1.00  0.00      WT1  H
+ATOM    440  H2  TIP3W  88     -17.202 -11.493 -12.738  1.00  0.00      WT1  H
+ATOM    441  OH2 TIP3W  90      -7.564 -11.552 -10.363  1.00  0.00      WT1  O
+ATOM    442  H1  TIP3W  90      -8.364 -11.598  -9.902  1.00  0.00      WT1  H
+ATOM    443  H2  TIP3W  90      -7.913 -11.350 -11.276  1.00  0.00      WT1  H
+ATOM    444  OH2 TIP3W  94     -21.247 -28.625  -0.380  1.00  0.00      WT1  O
+ATOM    445  H1  TIP3W  94     -21.747 -28.982  -1.107  1.00  0.00      WT1  H
+ATOM    446  H2  TIP3W  94     -20.811 -29.330  -0.056  1.00  0.00      WT1  H
+ATOM    447  OH2 TIP3W  95     -22.101 -17.270  -0.718  1.00  0.00      WT1  O
+ATOM    448  H1  TIP3W  95     -21.942 -16.982   0.155  1.00  0.00      WT1  H
+ATOM    449  H2  TIP3W  95     -22.274 -16.446  -1.219  1.00  0.00      WT1  H
+ATOM    450  OH2 TIP3W  96     -15.619  24.364  11.873  1.00  0.00      WT1  O
+ATOM    451  H1  TIP3W  96     -15.548  24.917  11.050  1.00  0.00      WT1  H
+ATOM    452  H2  TIP3W  96     -16.371  23.765  11.727  1.00  0.00      WT1  H
+ATOM    453  OH2 TIP3W  97      -9.443 -18.612  10.285  1.00  0.00      WT1  O
+ATOM    454  H1  TIP3W  97      -9.655 -18.854  11.162  1.00  0.00      WT1  H
+ATOM    455  H2  TIP3W  97      -9.063 -17.745  10.325  1.00  0.00      WT1  H
+ATOM    456  OH2 TIP3W  98     -10.165 -11.812   8.149  1.00  0.00      WT1  O
+ATOM    457  H1  TIP3W  98     -10.256 -11.786   9.109  1.00  0.00      WT1  H
+ATOM    458  H2  TIP3W  98     -10.305 -10.881   7.869  1.00  0.00      WT1  H
+ATOM    459  OH2 TIP3W  99     -12.631 -14.774  18.013  1.00  0.00      WT1  O
+ATOM    460  H1  TIP3W  99     -13.545 -14.546  18.173  1.00  0.00      WT1  H
+ATOM    461  H2  TIP3W  99     -12.381 -15.444  18.754  1.00  0.00      WT1  H
+ATOM    462  OH2 TIP3W 108     -16.978  -8.489 -10.235  1.00  0.00      WT1  O
+ATOM    463  H1  TIP3W 108     -17.746  -8.785 -10.649  1.00  0.00      WT1  H
+ATOM    464  H2  TIP3W 108     -16.549  -8.071 -10.986  1.00  0.00      WT1  H
+ATOM    465  OH2 TIP3W 111     -12.160 -24.803 -20.790  1.00  0.00      WT1  O
+ATOM    466  H1  TIP3W 111     -11.825 -24.006 -21.200  1.00  0.00      WT1  H
+ATOM    467  H2  TIP3W 111     -12.338 -24.518 -19.886  1.00  0.00      WT1  H
+ATOM    468  OH2 TIP3W 112     -14.017  -6.723 -10.983  1.00  0.00      WT1  O
+ATOM    469  H1  TIP3W 112     -13.463  -6.865 -10.179  1.00  0.00      WT1  H
+ATOM    470  H2  TIP3W 112     -13.781  -5.812 -11.267  1.00  0.00      WT1  H
+ATOM    471  OH2 TIP3W 113     -18.317  -9.655  -6.929  1.00  0.00      WT1  O
+ATOM    472  H1  TIP3W 113     -18.437  -8.727  -7.306  1.00  0.00      WT1  H
+ATOM    473  H2  TIP3W 113     -17.525  -9.611  -6.418  1.00  0.00      WT1  H
+ATOM    474  OH2 TIP3W 115     -18.987 -18.718   0.389  1.00  0.00      WT1  O
+ATOM    475  H1  TIP3W 115     -19.156 -19.531   0.868  1.00  0.00      WT1  H
+ATOM    476  H2  TIP3W 115     -18.025 -18.638   0.467  1.00  0.00      WT1  H
+ATOM    477  OH2 TIP3W 116      -2.634 -30.446   2.970  1.00  0.00      WT1  O
+ATOM    478  H1  TIP3W 116      -2.172 -31.328   2.885  1.00  0.00      WT1  H
+ATOM    479  H2  TIP3W 116      -1.919 -29.754   2.819  1.00  0.00      WT1  H
+ATOM    480  OH2 TIP3W 123       0.931 -21.368  19.590  1.00  0.00      WT1  O
+ATOM    481  H1  TIP3W 123       0.101 -21.835  19.700  1.00  0.00      WT1  H
+ATOM    482  H2  TIP3W 123       1.424 -21.901  20.167  1.00  0.00      WT1  H
+ATOM    483  OH2 TIP3W 125      -0.014 -26.165 -19.716  1.00  0.00      WT1  O
+ATOM    484  H1  TIP3W 125      -0.881 -26.562 -19.364  1.00  0.00      WT1  H
+ATOM    485  H2  TIP3W 125       0.365 -26.748 -20.336  1.00  0.00      WT1  H
+ATOM    486  OH2 TIP3W 129     -14.804  -4.061  -2.553  1.00  0.00      WT1  O
+ATOM    487  H1  TIP3W 129     -13.931  -4.173  -2.080  1.00  0.00      WT1  H
+ATOM    488  H2  TIP3W 129     -14.917  -3.112  -2.750  1.00  0.00      WT1  H
+ATOM    489  OH2 TIP3W 130     -11.660 -27.042 -22.176  1.00  0.00      WT1  O
+ATOM    490  H1  TIP3W 130     -11.448 -27.638 -21.440  1.00  0.00      WT1  H
+ATOM    491  H2  TIP3W 130     -11.929 -26.195 -21.701  1.00  0.00      WT1  H
+ATOM    492  OH2 TIP3W 131      16.094  -7.762   2.562  1.00  0.00      WT1  O
+ATOM    493  H1  TIP3W 131      16.035  -7.023   1.941  1.00  0.00      WT1  H
+ATOM    494  H2  TIP3W 131      16.474  -7.433   3.386  1.00  0.00      WT1  H
+ATOM    495  OH2 TIP3W 133     -13.939 -28.093  -3.916  1.00  0.00      WT1  O
+ATOM    496  H1  TIP3W 133     -14.622 -28.796  -3.868  1.00  0.00      WT1  H
+ATOM    497  H2  TIP3W 133     -14.543 -27.343  -4.041  1.00  0.00      WT1  H
+ATOM    498  OH2 TIP3W 134     -14.205 -15.088   0.081  1.00  0.00      WT1  O
+ATOM    499  H1  TIP3W 134     -15.070 -15.067   0.501  1.00  0.00      WT1  H
+ATOM    500  H2  TIP3W 134     -14.155 -14.144  -0.185  1.00  0.00      WT1  H
+ATOM    501  OH2 TIP3W 135     -18.244 -21.019   2.077  1.00  0.00      WT1  O
+ATOM    502  H1  TIP3W 135     -17.744 -21.710   2.484  1.00  0.00      WT1  H
+ATOM    503  H2  TIP3W 135     -17.683 -20.259   2.384  1.00  0.00      WT1  H
+ATOM    504  OH2 TIP3W 137     -20.916 -16.732   5.972  1.00  0.00      WT1  O
+ATOM    505  H1  TIP3W 137     -20.466 -16.457   6.780  1.00  0.00      WT1  H
+ATOM    506  H2  TIP3W 137     -21.823 -16.890   6.274  1.00  0.00      WT1  H
+ATOM    507  OH2 TIP3W 145      -6.116  -4.318 -21.013  1.00  0.00      WT1  O
+ATOM    508  H1  TIP3W 145      -5.732  -5.177 -20.695  1.00  0.00      WT1  H
+ATOM    509  H2  TIP3W 145      -7.053  -4.551 -21.106  1.00  0.00      WT1  H
+ATOM    510  OH2 TIP3W 146     -14.210   0.507 -14.458  1.00  0.00      WT1  O
+ATOM    511  H1  TIP3W 146     -13.486  -0.124 -14.460  1.00  0.00      WT1  H
+ATOM    512  H2  TIP3W 146     -13.779   1.388 -14.626  1.00  0.00      WT1  H
+ATOM    513  OH2 TIP3W 149     -21.784  -7.323 -17.671  1.00  0.00      WT1  O
+ATOM    514  H1  TIP3W 149     -22.007  -6.342 -17.689  1.00  0.00      WT1  H
+ATOM    515  H2  TIP3W 149     -20.791  -7.244 -17.749  1.00  0.00      WT1  H
+ATOM    516  OH2 TIP3W 150     -18.287 -14.633 -16.025  1.00  0.00      WT1  O
+ATOM    517  H1  TIP3W 150     -19.283 -14.604 -15.872  1.00  0.00      WT1  H
+ATOM    518  H2  TIP3W 150     -18.053 -13.652 -16.270  1.00  0.00      WT1  H
+ATOM    519  OH2 TIP3W 152     -13.694 -19.430 -17.873  1.00  0.00      WT1  O
+ATOM    520  H1  TIP3W 152     -14.467 -19.929 -17.751  1.00  0.00      WT1  H
+ATOM    521  H2  TIP3W 152     -13.244 -19.850 -18.658  1.00  0.00      WT1  H
+ATOM    522  OH2 TIP3W 153     -19.878 -11.438   1.310  1.00  0.00      WT1  O
+ATOM    523  H1  TIP3W 153     -19.997 -11.462   0.362  1.00  0.00      WT1  H
+ATOM    524  H2  TIP3W 153     -19.463 -10.572   1.355  1.00  0.00      WT1  H
+ATOM    525  OH2 TIP3W 155     -20.158 -19.676   7.293  1.00  0.00      WT1  O
+ATOM    526  H1  TIP3W 155     -19.867 -20.334   6.636  1.00  0.00      WT1  H
+ATOM    527  H2  TIP3W 155     -20.004 -18.865   6.814  1.00  0.00      WT1  H
+ATOM    528  OH2 TIP3W 156     -11.305  -0.821   1.032  1.00  0.00      WT1  O
+ATOM    529  H1  TIP3W 156     -11.439  -1.769   0.854  1.00  0.00      WT1  H
+ATOM    530  H2  TIP3W 156     -10.455  -0.846   1.508  1.00  0.00      WT1  H
+ATOM    531  OH2 TIP3W 163     -11.894   3.444  19.950  1.00  0.00      WT1  O
+ATOM    532  H1  TIP3W 163     -11.797   3.194  19.043  1.00  0.00      WT1  H
+ATOM    533  H2  TIP3W 163     -11.883   2.626  20.449  1.00  0.00      WT1  H
+ATOM    534  OH2 TIP3W 167     -20.412 -13.939 -20.982  1.00  0.00      WT1  O
+ATOM    535  H1  TIP3W 167     -19.954 -14.779 -20.991  1.00  0.00      WT1  H
+ATOM    536  H2  TIP3W 167     -19.655 -13.287 -20.913  1.00  0.00      WT1  H
+ATOM    537  OH2 TIP3W 174     -20.774   8.221 -18.700  1.00  0.00      WT1  O
+ATOM    538  H1  TIP3W 174     -20.357   9.134 -18.800  1.00  0.00      WT1  H
+ATOM    539  H2  TIP3W 174     -20.882   8.110 -17.758  1.00  0.00      WT1  H
+ATOM    540  OH2 TIP3W 177     -17.538 -23.361  13.384  1.00  0.00      WT1  O
+ATOM    541  H1  TIP3W 177     -17.522 -22.518  13.865  1.00  0.00      WT1  H
+ATOM    542  H2  TIP3W 177     -17.964 -23.183  12.549  1.00  0.00      WT1  H
+ATOM    543  OH2 TIP3W 178     -17.768   4.451  -5.407  1.00  0.00      WT1  O
+ATOM    544  H1  TIP3W 178     -18.440   3.813  -5.727  1.00  0.00      WT1  H
+ATOM    545  H2  TIP3W 178     -17.602   4.193  -4.509  1.00  0.00      WT1  H
+ATOM    546  OH2 TIP3W 179     -13.000   2.898  13.069  1.00  0.00      WT1  O
+ATOM    547  H1  TIP3W 179     -12.633   3.419  13.815  1.00  0.00      WT1  H
+ATOM    548  H2  TIP3W 179     -12.323   3.104  12.337  1.00  0.00      WT1  H
+ATOM    549  OH2 TIP3W 180     -10.196  -5.100  14.166  1.00  0.00      WT1  O
+ATOM    550  H1  TIP3W 180     -10.741  -4.294  14.099  1.00  0.00      WT1  H
+ATOM    551  H2  TIP3W 180     -10.541  -5.487  14.981  1.00  0.00      WT1  H
+ATOM    552  OH2 TIP3W 190     -13.252  10.899 -17.191  1.00  0.00      WT1  O
+ATOM    553  H1  TIP3W 190     -12.731  10.287 -17.773  1.00  0.00      WT1  H
+ATOM    554  H2  TIP3W 190     -13.916  11.186 -17.829  1.00  0.00      WT1  H
+ATOM    555  OH2 TIP3W 191     -21.255   3.735 -20.493  1.00  0.00      WT1  O
+ATOM    556  H1  TIP3W 191     -22.221   3.724 -20.231  1.00  0.00      WT1  H
+ATOM    557  H2  TIP3W 191     -20.914   2.877 -20.161  1.00  0.00      WT1  H
+ATOM    558  OH2 TIP3W 195     -19.670  -0.494 -14.216  1.00  0.00      WT1  O
+ATOM    559  H1  TIP3W 195     -18.813  -0.020 -14.178  1.00  0.00      WT1  H
+ATOM    560  H2  TIP3W 195     -20.361   0.172 -14.166  1.00  0.00      WT1  H
+ATOM    561  OH2 TIP3W 196     -19.726   8.571 -11.239  1.00  0.00      WT1  O
+ATOM    562  H1  TIP3W 196     -20.217   8.906 -10.442  1.00  0.00      WT1  H
+ATOM    563  H2  TIP3W 196     -20.185   8.967 -11.993  1.00  0.00      WT1  H
+ATOM    564  OH2 TIP3W 198     -16.507   0.949   2.403  1.00  0.00      WT1  O
+ATOM    565  H1  TIP3W 198     -16.103   1.530   3.071  1.00  0.00      WT1  H
+ATOM    566  H2  TIP3W 198     -17.404   1.384   2.302  1.00  0.00      WT1  H
+ATOM    567  OH2 TIP3W 201     -19.064  -2.713   4.081  1.00  0.00      WT1  O
+ATOM    568  H1  TIP3W 201     -19.607  -3.168   4.841  1.00  0.00      WT1  H
+ATOM    569  H2  TIP3W 201     -19.696  -2.157   3.693  1.00  0.00      WT1  H
+ATOM    570  OH2 TIP3W 202      -7.242   2.331   9.537  1.00  0.00      WT1  O
+ATOM    571  H1  TIP3W 202      -7.060   3.138   9.966  1.00  0.00      WT1  H
+ATOM    572  H2  TIP3W 202      -7.673   2.618   8.690  1.00  0.00      WT1  H
+ATOM    573  OH2 TIP3W 212     -13.522  -1.961  -5.498  1.00  0.00      WT1  O
+ATOM    574  H1  TIP3W 212     -12.690  -2.215  -5.113  1.00  0.00      WT1  H
+ATOM    575  H2  TIP3W 212     -14.088  -1.776  -4.703  1.00  0.00      WT1  H
+ATOM    576  OH2 TIP3W 222      -8.216   3.763  12.816  1.00  0.00      WT1  O
+ATOM    577  H1  TIP3W 222      -7.796   4.346  12.110  1.00  0.00      WT1  H
+ATOM    578  H2  TIP3W 222      -7.517   3.076  12.850  1.00  0.00      WT1  H
+ATOM    579  OH2 TIP3W 224       1.582  19.145   5.551  1.00  0.00      WT1  O
+ATOM    580  H1  TIP3W 224       2.253  18.571   5.999  1.00  0.00      WT1  H
+ATOM    581  H2  TIP3W 224       0.905  18.484   5.408  1.00  0.00      WT1  H
+ATOM    582  OH2 TIP3W 225     -20.457 -10.967  22.426  1.00  0.00      WT1  O
+ATOM    583  H1  TIP3W 225     -20.057 -10.124  22.717  1.00  0.00      WT1  H
+ATOM    584  H2  TIP3W 225     -21.196 -10.998  23.040  1.00  0.00      WT1  H
+ATOM    585  OH2 TIP3W 231     -10.914   0.744  18.281  1.00  0.00      WT1  O
+ATOM    586  H1  TIP3W 231     -11.429  -0.072  18.377  1.00  0.00      WT1  H
+ATOM    587  H2  TIP3W 231     -10.477   0.888  19.128  1.00  0.00      WT1  H
+ATOM    588  OH2 TIP3W 237     -22.021  -3.155 -21.611  1.00  0.00      WT1  O
+ATOM    589  H1  TIP3W 237     -21.123  -2.845 -21.458  1.00  0.00      WT1  H
+ATOM    590  H2  TIP3W 237     -22.000  -4.072 -21.406  1.00  0.00      WT1  H
+ATOM    591  OH2 TIP3W 238      -8.847   1.109  14.344  1.00  0.00      WT1  O
+ATOM    592  H1  TIP3W 238      -9.244   0.957  13.469  1.00  0.00      WT1  H
+ATOM    593  H2  TIP3W 238      -9.457   0.556  14.869  1.00  0.00      WT1  H
+ATOM    594  OH2 TIP3W 239      -8.974 -14.727  -4.572  1.00  0.00      WT1  O
+ATOM    595  H1  TIP3W 239      -8.842 -14.993  -3.686  1.00  0.00      WT1  H
+ATOM    596  H2  TIP3W 239      -8.060 -14.576  -4.847  1.00  0.00      WT1  H
+ATOM    597  OH2 TIP3W 242     -12.471  17.534   6.130  1.00  0.00      WT1  O
+ATOM    598  H1  TIP3W 242     -11.973  16.801   5.792  1.00  0.00      WT1  H
+ATOM    599  H2  TIP3W 242     -12.084  17.685   6.961  1.00  0.00      WT1  H
+ATOM    600  OH2 TIP3W 252     -12.728   5.987 -17.638  1.00  0.00      WT1  O
+ATOM    601  H1  TIP3W 252     -13.500   5.725 -17.202  1.00  0.00      WT1  H
+ATOM    602  H2  TIP3W 252     -12.301   6.596 -17.111  1.00  0.00      WT1  H
+ATOM    603  OH2 TIP3W 253     -12.504   2.267 -11.260  1.00  0.00      WT1  O
+ATOM    604  H1  TIP3W 253     -12.378   2.716 -10.399  1.00  0.00      WT1  H
+ATOM    605  H2  TIP3W 253     -13.138   2.881 -11.649  1.00  0.00      WT1  H
+ATOM    606  OH2 TIP3W 255     -15.352  13.221 -20.999  1.00  0.00      WT1  O
+ATOM    607  H1  TIP3W 255     -14.769  12.848 -21.666  1.00  0.00      WT1  H
+ATOM    608  H2  TIP3W 255     -14.775  13.895 -20.637  1.00  0.00      WT1  H
+ATOM    609  OH2 TIP3W 257     -16.701   2.805 -15.631  1.00  0.00      WT1  O
+ATOM    610  H1  TIP3W 257     -17.077   3.442 -16.303  1.00  0.00      WT1  H
+ATOM    611  H2  TIP3W 257     -15.784   2.672 -15.882  1.00  0.00      WT1  H
+ATOM    612  OH2 TIP3W 258     -12.266  11.390 -13.289  1.00  0.00      WT1  O
+ATOM    613  H1  TIP3W 258     -12.300  11.315 -12.295  1.00  0.00      WT1  H
+ATOM    614  H2  TIP3W 258     -12.866  12.188 -13.479  1.00  0.00      WT1  H
+ATOM    615  OH2 TIP3W 259     -13.101  12.437   5.335  1.00  0.00      WT1  O
+ATOM    616  H1  TIP3W 259     -13.624  12.156   4.531  1.00  0.00      WT1  H
+ATOM    617  H2  TIP3W 259     -13.472  13.262   5.468  1.00  0.00      WT1  H
+ATOM    618  OH2 TIP3W 261     -21.299  -8.275   0.543  1.00  0.00      WT1  O
+ATOM    619  H1  TIP3W 261     -21.351  -8.483   1.537  1.00  0.00      WT1  H
+ATOM    620  H2  TIP3W 261     -20.498  -7.698   0.445  1.00  0.00      WT1  H
+ATOM    621  OH2 TIP3W 267     -18.983  13.005  19.245  1.00  0.00      WT1  O
+ATOM    622  H1  TIP3W 267     -18.227  13.493  18.846  1.00  0.00      WT1  H
+ATOM    623  H2  TIP3W 267     -19.426  13.751  19.725  1.00  0.00      WT1  H
+ATOM    624  OH2 TIP3W 281     -16.004   5.373   4.206  1.00  0.00      WT1  O
+ATOM    625  H1  TIP3W 281     -15.746   4.497   4.021  1.00  0.00      WT1  H
+ATOM    626  H2  TIP3W 281     -15.403   5.635   4.946  1.00  0.00      WT1  H
+ATOM    627  OH2 TIP3W 283     -19.301  21.579  12.385  1.00  0.00      WT1  O
+ATOM    628  H1  TIP3W 283     -18.904  22.398  12.772  1.00  0.00      WT1  H
+ATOM    629  H2  TIP3W 283     -18.538  21.138  11.934  1.00  0.00      WT1  H
+ATOM    630  OH2 TIP3W 284     -14.930   8.605  14.180  1.00  0.00      WT1  O
+ATOM    631  H1  TIP3W 284     -14.206   7.938  14.238  1.00  0.00      WT1  H
+ATOM    632  H2  TIP3W 284     -14.477   9.385  13.959  1.00  0.00      WT1  H
+ATOM    633  OH2 TIP3W 285     -17.365  13.642   3.168  1.00  0.00      WT1  O
+ATOM    634  H1  TIP3W 285     -17.633  13.212   4.009  1.00  0.00      WT1  H
+ATOM    635  H2  TIP3W 285     -16.654  13.085   2.809  1.00  0.00      WT1  H
+ATOM    636  OH2 TIP3W 295     -14.502   0.469  -7.370  1.00  0.00      WT1  O
+ATOM    637  H1  TIP3W 295     -15.443   0.548  -7.413  1.00  0.00      WT1  H
+ATOM    638  H2  TIP3W 295     -14.309  -0.173  -6.697  1.00  0.00      WT1  H
+ATOM    639  OH2 TIP3W 302     -12.680  12.461  -3.931  1.00  0.00      WT1  O
+ATOM    640  H1  TIP3W 302     -12.897  12.119  -4.810  1.00  0.00      WT1  H
+ATOM    641  H2  TIP3W 302     -11.707  12.337  -3.903  1.00  0.00      WT1  H
+ATOM    642  OH2 TIP3W 303     -20.408  17.919  -1.856  1.00  0.00      WT1  O
+ATOM    643  H1  TIP3W 303     -19.509  17.565  -1.784  1.00  0.00      WT1  H
+ATOM    644  H2  TIP3W 303     -20.473  18.193  -2.752  1.00  0.00      WT1  H
+ATOM    645  OH2 TIP3W 305      -8.325  19.172   2.107  1.00  0.00      WT1  O
+ATOM    646  H1  TIP3W 305      -9.110  18.660   2.238  1.00  0.00      WT1  H
+ATOM    647  H2  TIP3W 305      -8.196  19.396   3.031  1.00  0.00      WT1  H
+ATOM    648  OH2 TIP3W 306     -19.700  15.512  12.126  1.00  0.00      WT1  O
+ATOM    649  H1  TIP3W 306     -19.444  16.181  12.809  1.00  0.00      WT1  H
+ATOM    650  H2  TIP3W 306     -20.594  15.229  12.303  1.00  0.00      WT1  H
+ATOM    651  OH2 TIP3W 307     -18.062  23.923  13.624  1.00  0.00      WT1  O
+ATOM    652  H1  TIP3W 307     -18.346  23.306  14.295  1.00  0.00      WT1  H
+ATOM    653  H2  TIP3W 307     -17.171  24.024  13.866  1.00  0.00      WT1  H
+ATOM    654  OH2 TIP3W 309     -20.577  19.614  15.622  1.00  0.00      WT1  O
+ATOM    655  H1  TIP3W 309     -21.199  20.265  15.887  1.00  0.00      WT1  H
+ATOM    656  H2  TIP3W 309     -20.003  19.439  16.457  1.00  0.00      WT1  H
+ATOM    657  OH2 TIP3W 316       0.760  13.079 -17.903  1.00  0.00      WT1  O
+ATOM    658  H1  TIP3W 316       0.069  12.976 -18.540  1.00  0.00      WT1  H
+ATOM    659  H2  TIP3W 316       1.155  12.158 -17.780  1.00  0.00      WT1  H
+ATOM    660  OH2 TIP3W 317     -15.267  19.818  -5.351  1.00  0.00      WT1  O
+ATOM    661  H1  TIP3W 317     -14.932  20.571  -5.901  1.00  0.00      WT1  H
+ATOM    662  H2  TIP3W 317     -15.288  20.244  -4.423  1.00  0.00      WT1  H
+ATOM    663  OH2 TIP3W 322     -10.304  12.277  -9.565  1.00  0.00      WT1  O
+ATOM    664  H1  TIP3W 322     -10.939  12.330  -8.848  1.00  0.00      WT1  H
+ATOM    665  H2  TIP3W 322      -9.418  12.064  -9.184  1.00  0.00      WT1  H
+ATOM    666  OH2 TIP3W 325     -19.856  16.189   8.618  1.00  0.00      WT1  O
+ATOM    667  H1  TIP3W 325     -19.386  15.718   9.293  1.00  0.00      WT1  H
+ATOM    668  H2  TIP3W 325     -19.695  15.651   7.814  1.00  0.00      WT1  H
+ATOM    669  OH2 TIP3W 326     -16.564  29.835   3.550  1.00  0.00      WT1  O
+ATOM    670  H1  TIP3W 326     -16.677  29.675   2.544  1.00  0.00      WT1  H
+ATOM    671  H2  TIP3W 326     -17.076  30.633   3.799  1.00  0.00      WT1  H
+ATOM    672  OH2 TIP3W 327     -17.693   5.365  20.654  1.00  0.00      WT1  O
+ATOM    673  H1  TIP3W 327     -17.684   4.395  20.756  1.00  0.00      WT1  H
+ATOM    674  H2  TIP3W 327     -17.657   5.542  19.698  1.00  0.00      WT1  H
+ATOM    675  OH2 TIP3W 329     -21.984  20.493  17.893  1.00  0.00      WT1  O
+ATOM    676  H1  TIP3W 329     -21.127  20.842  18.200  1.00  0.00      WT1  H
+ATOM    677  H2  TIP3W 329     -22.574  21.335  17.913  1.00  0.00      WT1  H
+ATOM    678  OH2 TIP3W 332     -14.815  14.657  21.991  1.00  0.00      WT1  O
+ATOM    679  H1  TIP3W 332     -15.368  13.900  21.794  1.00  0.00      WT1  H
+ATOM    680  H2  TIP3W 332     -14.074  14.214  22.479  1.00  0.00      WT1  H
+ATOM    681  OH2 TIP3W 335     -13.980  26.051 -21.795  1.00  0.00      WT1  O
+ATOM    682  H1  TIP3W 335     -13.645  26.974 -21.717  1.00  0.00      WT1  H
+ATOM    683  H2  TIP3W 335     -13.795  25.895 -22.709  1.00  0.00      WT1  H
+ATOM    684  OH2 TIP3W 338     -18.943  13.061 -16.961  1.00  0.00      WT1  O
+ATOM    685  H1  TIP3W 338     -18.860  13.733 -16.308  1.00  0.00      WT1  H
+ATOM    686  H2  TIP3W 338     -18.137  12.550 -16.889  1.00  0.00      WT1  H
+ATOM    687  OH2 TIP3W 344     -20.980  14.927 -17.854  1.00  0.00      WT1  O
+ATOM    688  H1  TIP3W 344     -20.514  14.073 -18.017  1.00  0.00      WT1  H
+ATOM    689  H2  TIP3W 344     -20.269  15.565 -17.881  1.00  0.00      WT1  H
+ATOM    690  OH2 TIP3W 346      19.559  20.525  -1.971  1.00  0.00      WT1  O
+ATOM    691  H1  TIP3W 346      19.251  21.034  -1.217  1.00  0.00      WT1  H
+ATOM    692  H2  TIP3W 346      20.453  20.268  -1.655  1.00  0.00      WT1  H
+ATOM    693  OH2 TIP3W 347     -19.855  22.090  18.854  1.00  0.00      WT1  O
+ATOM    694  H1  TIP3W 347     -20.041  22.446  19.775  1.00  0.00      WT1  H
+ATOM    695  H2  TIP3W 347     -19.564  22.933  18.412  1.00  0.00      WT1  H
+ATOM    696  OH2 TIP3W 349     -16.605  25.439  20.500  1.00  0.00      WT1  O
+ATOM    697  H1  TIP3W 349     -17.058  25.200  21.328  1.00  0.00      WT1  H
+ATOM    698  H2  TIP3W 349     -16.334  24.511  20.144  1.00  0.00      WT1  H
+ATOM    699  OH2 TIP3W 361      19.885  12.313 -14.478  1.00  0.00      WT1  O
+ATOM    700  H1  TIP3W 361      20.309  12.944 -13.823  1.00  0.00      WT1  H
+ATOM    701  H2  TIP3W 361      19.033  12.697 -14.619  1.00  0.00      WT1  H
+ATOM    702  OH2 TIP3W 362     -10.512  28.853  -9.032  1.00  0.00      WT1  O
+ATOM    703  H1  TIP3W 362     -11.024  28.094  -8.855  1.00  0.00      WT1  H
+ATOM    704  H2  TIP3W 362     -10.073  28.973  -8.148  1.00  0.00      WT1  H
+ATOM    705  OH2 TIP3W 364      -8.152  27.054 -18.703  1.00  0.00      WT1  O
+ATOM    706  H1  TIP3W 364      -8.601  26.148 -18.767  1.00  0.00      WT1  H
+ATOM    707  H2  TIP3W 364      -7.716  27.080 -19.513  1.00  0.00      WT1  H
+ATOM    708  OH2 TIP3W 365     -16.221 -29.733   4.865  1.00  0.00      WT1  O
+ATOM    709  H1  TIP3W 365     -16.787 -28.970   4.655  1.00  0.00      WT1  H
+ATOM    710  H2  TIP3W 365     -15.411 -29.352   5.209  1.00  0.00      WT1  H
+ATOM    711  OH2 TIP3W 366      -9.892  31.547  11.133  1.00  0.00      WT1  O
+ATOM    712  H1  TIP3W 366     -10.767  32.037  11.237  1.00  0.00      WT1  H
+ATOM    713  H2  TIP3W 366     -10.055  30.837  11.711  1.00  0.00      WT1  H
+ATOM    714  OH2 TIP3W 367      -9.040   1.430  20.244  1.00  0.00      WT1  O
+ATOM    715  H1  TIP3W 367      -9.448   1.826  21.033  1.00  0.00      WT1  H
+ATOM    716  H2  TIP3W 367      -8.530   0.735  20.650  1.00  0.00      WT1  H
+ATOM    717  OH2 TIP3W 368     -17.813  11.854   5.137  1.00  0.00      WT1  O
+ATOM    718  H1  TIP3W 368     -18.240  10.986   5.318  1.00  0.00      WT1  H
+ATOM    719  H2  TIP3W 368     -16.931  11.773   5.539  1.00  0.00      WT1  H
+ATOM    720  OH2 TIP3W 369     -16.455  11.840  16.189  1.00  0.00      WT1  O
+ATOM    721  H1  TIP3W 369     -17.095  11.456  16.840  1.00  0.00      WT1  H
+ATOM    722  H2  TIP3W 369     -17.012  12.376  15.578  1.00  0.00      WT1  H
+ATOM    723  OH2 TIP3W 371     -16.603  20.075  15.808  1.00  0.00      WT1  O
+ATOM    724  H1  TIP3W 371     -17.366  20.628  16.002  1.00  0.00      WT1  H
+ATOM    725  H2  TIP3W 371     -16.241  20.001  16.719  1.00  0.00      WT1  H
+ATOM    726  OH2 TIP3W 372     -18.558  24.428  17.492  1.00  0.00      WT1  O
+ATOM    727  H1  TIP3W 372     -18.030  23.783  16.968  1.00  0.00      WT1  H
+ATOM    728  H2  TIP3W 372     -18.213  25.266  17.220  1.00  0.00      WT1  H
+ATOM    729  OH2 TIP3W 378      -3.363  22.903 -20.745  1.00  0.00      WT1  O
+ATOM    730  H1  TIP3W 378      -3.909  22.501 -19.990  1.00  0.00      WT1  H
+ATOM    731  H2  TIP3W 378      -2.655  23.377 -20.272  1.00  0.00      WT1  H
+ATOM    732  OH2 TIP3W 384     -17.620  20.550 -12.289  1.00  0.00      WT1  O
+ATOM    733  H1  TIP3W 384     -18.196  20.002 -11.745  1.00  0.00      WT1  H
+ATOM    734  H2  TIP3W 384     -18.292  21.118 -12.694  1.00  0.00      WT1  H
+ATOM    735  OH2 TIP3W 387      -9.189  25.986  -1.847  1.00  0.00      WT1  O
+ATOM    736  H1  TIP3W 387      -9.085  25.034  -1.895  1.00  0.00      WT1  H
+ATOM    737  H2  TIP3W 387      -9.731  26.192  -1.106  1.00  0.00      WT1  H
+ATOM    738  OH2 TIP3W 388     -14.969  18.136   5.652  1.00  0.00      WT1  O
+ATOM    739  H1  TIP3W 388     -15.586  17.689   6.241  1.00  0.00      WT1  H
+ATOM    740  H2  TIP3W 388     -14.161  17.729   5.929  1.00  0.00      WT1  H
+ATOM    741  OH2 TIP3W 389     -21.164  26.714  12.066  1.00  0.00      WT1  O
+ATOM    742  H1  TIP3W 389     -21.882  26.320  11.626  1.00  0.00      WT1  H
+ATOM    743  H2  TIP3W 389     -20.305  26.295  11.701  1.00  0.00      WT1  H
+ATOM    744  OH2 TIP3W 390     -17.023  26.922  11.092  1.00  0.00      WT1  O
+ATOM    745  H1  TIP3W 390     -16.062  26.977  10.940  1.00  0.00      WT1  H
+ATOM    746  H2  TIP3W 390     -17.028  26.637  11.998  1.00  0.00      WT1  H
+ATOM    747  OH2 TIP3W 391     -21.240  13.943  21.940  1.00  0.00      WT1  O
+ATOM    748  H1  TIP3W 391     -20.458  13.526  22.401  1.00  0.00      WT1  H
+ATOM    749  H2  TIP3W 391     -21.974  13.860  22.591  1.00  0.00      WT1  H
+ATOM    750  OH2 TIP3W 393     -15.638  19.046  13.541  1.00  0.00      WT1  O
+ATOM    751  H1  TIP3W 393     -15.805  19.630  14.295  1.00  0.00      WT1  H
+ATOM    752  H2  TIP3W 393     -14.737  18.817  13.796  1.00  0.00      WT1  H
+ATOM    753  OH2 TIP3W 397     -14.810  18.014  21.919  1.00  0.00      WT1  O
+ATOM    754  H1  TIP3W 397     -14.928  17.763  22.877  1.00  0.00      WT1  H
+ATOM    755  H2  TIP3W 397     -14.274  18.808  22.007  1.00  0.00      WT1  H
+ATOM    756  OH2 TIP3W 401     -21.067  20.913 -11.315  1.00  0.00      WT1  O
+ATOM    757  H1  TIP3W 401     -21.693  21.188 -12.070  1.00  0.00      WT1  H
+ATOM    758  H2  TIP3W 401     -21.612  21.066 -10.508  1.00  0.00      WT1  H
+ATOM    759  OH2 TIP3W 403     -10.922  17.115 -18.869  1.00  0.00      WT1  O
+ATOM    760  H1  TIP3W 403     -10.910  16.207 -18.624  1.00  0.00      WT1  H
+ATOM    761  H2  TIP3W 403     -10.183  17.457 -18.437  1.00  0.00      WT1  H
+ATOM    762  OH2 TIP3W 404      -4.152  32.164 -17.454  1.00  0.00      WT1  O
+ATOM    763  H1  TIP3W 404      -4.336  31.922 -18.395  1.00  0.00      WT1  H
+ATOM    764  H2  TIP3W 404      -3.977  31.213 -17.014  1.00  0.00      WT1  H
+ATOM    765  OH2 TIP3W 409     -18.768  15.740   1.766  1.00  0.00      WT1  O
+ATOM    766  H1  TIP3W 409     -18.619  15.200   2.529  1.00  0.00      WT1  H
+ATOM    767  H2  TIP3W 409     -18.473  16.579   2.064  1.00  0.00      WT1  H
+ATOM    768  OH2 TIP3W 411     -13.247 -25.669   8.707  1.00  0.00      WT1  O
+ATOM    769  H1  TIP3W 411     -13.682 -25.171   9.440  1.00  0.00      WT1  H
+ATOM    770  H2  TIP3W 411     -13.182 -26.569   9.028  1.00  0.00      WT1  H
+ATOM    771  OH2 TIP3W 424      -7.172 -25.838 -20.693  1.00  0.00      WT1  O
+ATOM    772  H1  TIP3W 424      -6.362 -25.549 -21.066  1.00  0.00      WT1  H
+ATOM    773  H2  TIP3W 424      -7.778 -25.707 -21.523  1.00  0.00      WT1  H
+ATOM    774  OH2 TIP3W 425     -22.062  20.819 -17.923  1.00  0.00      WT1  O
+ATOM    775  H1  TIP3W 425     -22.207  21.787 -18.055  1.00  0.00      WT1  H
+ATOM    776  H2  TIP3W 425     -21.142  20.731 -17.825  1.00  0.00      WT1  H
+ATOM    777  OH2 TIP3W 427     -17.685  23.812 -11.768  1.00  0.00      WT1  O
+ATOM    778  H1  TIP3W 427     -17.836  24.675 -12.203  1.00  0.00      WT1  H
+ATOM    779  H2  TIP3W 427     -16.851  23.932 -11.336  1.00  0.00      WT1  H
+ATOM    780  OH2 TIP3W 431     -19.983  28.385   3.005  1.00  0.00      WT1  O
+ATOM    781  H1  TIP3W 431     -19.243  28.240   3.636  1.00  0.00      WT1  H
+ATOM    782  H2  TIP3W 431     -19.793  29.222   2.561  1.00  0.00      WT1  H
+ATOM    783  OH2 TIP3W 432     -15.015 -28.609  10.901  1.00  0.00      WT1  O
+ATOM    784  H1  TIP3W 432     -15.620 -28.003  10.300  1.00  0.00      WT1  H
+ATOM    785  H2  TIP3W 432     -15.140 -28.312  11.834  1.00  0.00      WT1  H
+ATOM    786  OH2 TIP3W 433     -20.081  22.242   5.951  1.00  0.00      WT1  O
+ATOM    787  H1  TIP3W 433     -20.313  22.981   5.507  1.00  0.00      WT1  H
+ATOM    788  H2  TIP3W 433     -19.966  22.576   6.850  1.00  0.00      WT1  H
+ATOM    789  OH2 TIP3W 443     -12.651 -19.531 -13.003  1.00  0.00      WT1  O
+ATOM    790  H1  TIP3W 443     -12.877 -20.309 -13.560  1.00  0.00      WT1  H
+ATOM    791  H2  TIP3W 443     -13.114 -19.641 -12.176  1.00  0.00      WT1  H
+ATOM    792  OH2 TIP3W 446     -17.474  15.882 -11.234  1.00  0.00      WT1  O
+ATOM    793  H1  TIP3W 446     -17.149  14.957 -11.143  1.00  0.00      WT1  H
+ATOM    794  H2  TIP3W 446     -16.895  16.513 -10.770  1.00  0.00      WT1  H
+ATOM    795  OH2 TIP3W 448      -8.508  30.325   8.522  1.00  0.00      WT1  O
+ATOM    796  H1  TIP3W 448      -8.840  29.409   8.607  1.00  0.00      WT1  H
+ATOM    797  H2  TIP3W 448      -8.826  30.800   9.347  1.00  0.00      WT1  H
+ATOM    798  OH2 TIP3W 450     -15.526 -30.333  -3.364  1.00  0.00      WT1  O
+ATOM    799  H1  TIP3W 450     -14.936 -30.788  -2.666  1.00  0.00      WT1  H
+ATOM    800  H2  TIP3W 450     -16.438 -30.611  -3.159  1.00  0.00      WT1  H
+ATOM    801  OH2 TIP3W 452     -11.691 -13.082  15.870  1.00  0.00      WT1  O
+ATOM    802  H1  TIP3W 452     -12.219 -13.639  16.475  1.00  0.00      WT1  H
+ATOM    803  H2  TIP3W 452     -10.800 -13.449  16.035  1.00  0.00      WT1  H
+ATOM    804  OH2 TIP3W 460     -18.413  24.780 -22.318  1.00  0.00      WT1  O
+ATOM    805  H1  TIP3W 460     -18.253  25.394 -23.027  1.00  0.00      WT1  H
+ATOM    806  H2  TIP3W 460     -17.557  24.471 -21.919  1.00  0.00      WT1  H
+ATOM    807  OH2 TIP3W 465      -8.695 -30.488 -20.202  1.00  0.00      WT1  O
+ATOM    808  H1  TIP3W 465      -8.388 -29.726 -19.772  1.00  0.00      WT1  H
+ATOM    809  H2  TIP3W 465      -9.374 -30.830 -19.616  1.00  0.00      WT1  H
+ATOM    810  OH2 TIP3W 466     -13.763 -21.826 -14.367  1.00  0.00      WT1  O
+ATOM    811  H1  TIP3W 466     -14.403 -21.654 -15.046  1.00  0.00      WT1  H
+ATOM    812  H2  TIP3W 466     -14.197 -22.346 -13.660  1.00  0.00      WT1  H
+ATOM    813  OH2 TIP3W 468     -12.922  19.960 -19.863  1.00  0.00      WT1  O
+ATOM    814  H1  TIP3W 468     -12.383  19.372 -20.375  1.00  0.00      WT1  H
+ATOM    815  H2  TIP3W 468     -13.179  19.452 -19.084  1.00  0.00      WT1  H
+ATOM    816  OH2 TIP3W 469     -13.508 -20.440 -10.460  1.00  0.00      WT1  O
+ATOM    817  H1  TIP3W 469     -14.358 -20.846 -10.201  1.00  0.00      WT1  H
+ATOM    818  H2  TIP3W 469     -13.074 -20.213  -9.634  1.00  0.00      WT1  H
+ATOM    819  OH2 TIP3W 470     -19.461  26.694  -3.384  1.00  0.00      WT1  O
+ATOM    820  H1  TIP3W 470     -20.252  26.372  -3.020  1.00  0.00      WT1  H
+ATOM    821  H2  TIP3W 470     -19.769  26.977  -4.292  1.00  0.00      WT1  H
+ATOM    822  OH2 TIP3W 472     -21.671  26.488 -12.959  1.00  0.00      WT1  O
+ATOM    823  H1  TIP3W 472     -22.240  26.882 -13.607  1.00  0.00      WT1  H
+ATOM    824  H2  TIP3W 472     -21.329  25.688 -13.398  1.00  0.00      WT1  H
+ATOM    825  OH2 TIP3W 480     -20.789  24.939  14.590  1.00  0.00      WT1  O
+ATOM    826  H1  TIP3W 480     -21.418  25.430  14.039  1.00  0.00      WT1  H
+ATOM    827  H2  TIP3W 480     -19.945  25.127  14.215  1.00  0.00      WT1  H
+ATOM    828  OH2 TIP3W 481     -17.756  29.984  13.353  1.00  0.00      WT1  O
+ATOM    829  H1  TIP3W 481     -17.267  29.554  12.646  1.00  0.00      WT1  H
+ATOM    830  H2  TIP3W 481     -18.643  29.482  13.244  1.00  0.00      WT1  H
+ATOM    831  OH2 TIP3W 483     -12.240  27.205 -16.232  1.00  0.00      WT1  O
+ATOM    832  H1  TIP3W 483     -11.429  27.686 -16.300  1.00  0.00      WT1  H
+ATOM    833  H2  TIP3W 483     -12.017  26.450 -15.746  1.00  0.00      WT1  H
+ATOM    834  OH2 TIP3W 484     -12.304 -31.767 -21.141  1.00  0.00      WT1  O
+ATOM    835  H1  TIP3W 484     -12.219 -31.448 -20.178  1.00  0.00      WT1  H
+ATOM    836  H2  TIP3W 484     -12.843 -31.084 -21.527  1.00  0.00      WT1  H
+ATOM    837  OH2 TIP3W 485     -17.968 -24.282 -15.417  1.00  0.00      WT1  O
+ATOM    838  H1  TIP3W 485     -17.181 -24.488 -14.880  1.00  0.00      WT1  H
+ATOM    839  H2  TIP3W 485     -18.584 -23.949 -14.772  1.00  0.00      WT1  H
+ATOM    840  OH2 TIP3W 486     -19.183 -27.720 -13.379  1.00  0.00      WT1  O
+ATOM    841  H1  TIP3W 486     -19.477 -27.135 -14.097  1.00  0.00      WT1  H
+ATOM    842  H2  TIP3W 486     -18.769 -28.434 -13.867  1.00  0.00      WT1  H
+ATOM    843  OH2 TIP3W 489     -19.310 -24.942  -3.869  1.00  0.00      WT1  O
+ATOM    844  H1  TIP3W 489     -19.814 -25.416  -3.230  1.00  0.00      WT1  H
+ATOM    845  H2  TIP3W 489     -18.982 -24.119  -3.441  1.00  0.00      WT1  H
+ATOM    846  OH2 TIP3W 490     -19.695 -27.363   9.419  1.00  0.00      WT1  O
+ATOM    847  H1  TIP3W 490     -20.326 -27.887   9.956  1.00  0.00      WT1  H
+ATOM    848  H2  TIP3W 490     -20.283 -26.897   8.826  1.00  0.00      WT1  H
+ATOM    849  OH2 TIP3W 491     -20.746 -24.142   5.468  1.00  0.00      WT1  O
+ATOM    850  H1  TIP3W 491     -20.906 -24.363   4.553  1.00  0.00      WT1  H
+ATOM    851  H2  TIP3W 491     -20.752 -23.196   5.539  1.00  0.00      WT1  H
+ATOM    852  OH2 TIP3W 494     -21.849 -14.505  13.896  1.00  0.00      WT1  O
+ATOM    853  H1  TIP3W 494     -22.127 -13.615  14.158  1.00  0.00      WT1  H
+ATOM    854  H2  TIP3W 494     -21.720 -14.458  12.953  1.00  0.00      WT1  H
+ATOM    855  OH2 TIP3W 495     -12.608 -24.532   1.754  1.00  0.00      WT1  O
+ATOM    856  H1  TIP3W 495     -12.997 -24.781   2.651  1.00  0.00      WT1  H
+ATOM    857  H2  TIP3W 495     -12.150 -23.751   1.993  1.00  0.00      WT1  H
+ATOM    858  OH2 TIP3W 496     -18.427  30.975  16.693  1.00  0.00      WT1  O
+ATOM    859  H1  TIP3W 496     -18.220  30.445  15.933  1.00  0.00      WT1  H
+ATOM    860  H2  TIP3W 496     -17.779  30.576  17.367  1.00  0.00      WT1  H
+ATOM    861  OH2 TIP3W 498     -12.659 -28.222   9.611  1.00  0.00      WT1  O
+ATOM    862  H1  TIP3W 498     -13.530 -28.472  10.008  1.00  0.00      WT1  H
+ATOM    863  H2  TIP3W 498     -12.226 -29.082   9.471  1.00  0.00      WT1  H
+ATOM    864  OH2 TIP3W 503     -19.467 -22.082 -10.036  1.00  0.00      WT1  O
+ATOM    865  H1  TIP3W 503     -18.988 -21.507 -10.682  1.00  0.00      WT1  H
+ATOM    866  H2  TIP3W 503     -19.146 -22.977 -10.232  1.00  0.00      WT1  H
+ATOM    867  OH2 TIP3W 506     -20.208 -26.601  -6.941  1.00  0.00      WT1  O
+ATOM    868  H1  TIP3W 506     -20.429 -26.246  -6.095  1.00  0.00      WT1  H
+ATOM    869  H2  TIP3W 506     -19.285 -26.375  -7.068  1.00  0.00      WT1  H
+ATOM    870  OH2 TIP3W 507     -16.204 -10.136 -20.875  1.00  0.00      WT1  O
+ATOM    871  H1  TIP3W 507     -17.036 -10.372 -21.347  1.00  0.00      WT1  H
+ATOM    872  H2  TIP3W 507     -15.727 -10.935 -21.002  1.00  0.00      WT1  H
+ATOM    873  OH2 TIP3W 508       9.218 -19.651 -16.142  1.00  0.00      WT1  O
+ATOM    874  H1  TIP3W 508       8.957 -18.765 -16.463  1.00  0.00      WT1  H
+ATOM    875  H2  TIP3W 508       9.705 -19.477 -15.327  1.00  0.00      WT1  H
+ATOM    876  OH2 TIP3W 509     -18.569 -28.502  -3.776  1.00  0.00      WT1  O
+ATOM    877  H1  TIP3W 509     -19.444 -28.365  -4.062  1.00  0.00      WT1  H
+ATOM    878  H2  TIP3W 509     -18.004 -27.680  -3.899  1.00  0.00      WT1  H
+ATOM    879  OH2 TIP3W 511     -20.242 -11.935  -1.563  1.00  0.00      WT1  O
+ATOM    880  H1  TIP3W 511     -19.654 -11.586  -2.249  1.00  0.00      WT1  H
+ATOM    881  H2  TIP3W 511     -21.119 -11.859  -2.056  1.00  0.00      WT1  H
+ATOM    882  OH2 TIP3W 512      -1.973 -18.791 -12.128  1.00  0.00      WT1  O
+ATOM    883  H1  TIP3W 512      -1.847 -18.448 -12.976  1.00  0.00      WT1  H
+ATOM    884  H2  TIP3W 512      -2.967 -18.591 -11.944  1.00  0.00      WT1  H
+ATOM    885  OH2 TIP3W 514     -11.094 -26.859  11.652  1.00  0.00      WT1  O
+ATOM    886  H1  TIP3W 514     -11.423 -27.203  10.846  1.00  0.00      WT1  H
+ATOM    887  H2  TIP3W 514     -11.200 -25.928  11.665  1.00  0.00      WT1  H
+ATOM    888  OH2 TIP3W 515     -20.799 -22.889   1.321  1.00  0.00      WT1  O
+ATOM    889  H1  TIP3W 515     -20.454 -22.832   0.452  1.00  0.00      WT1  H
+ATOM    890  H2  TIP3W 515     -20.726 -22.001   1.593  1.00  0.00      WT1  H
+ATOM    891  OH2 TIP3W 516     -18.459 -30.537   9.567  1.00  0.00      WT1  O
+ATOM    892  H1  TIP3W 516     -18.756 -30.135   8.795  1.00  0.00      WT1  H
+ATOM    893  H2  TIP3W 516     -17.856 -29.845   9.904  1.00  0.00      WT1  H
+ATOM    894  OH2 TIP3W 517      -8.060 -21.875  -3.057  1.00  0.00      WT1  O
+ATOM    895  H1  TIP3W 517      -8.424 -22.674  -2.691  1.00  0.00      WT1  H
+ATOM    896  H2  TIP3W 517      -8.120 -21.987  -4.000  1.00  0.00      WT1  H
+ATOM    897  OH2 TIP3W 528       3.538 -15.813  -6.387  1.00  0.00      WT1  O
+ATOM    898  H1  TIP3W 528       4.362 -15.543  -5.950  1.00  0.00      WT1  H
+ATOM    899  H2  TIP3W 528       3.551 -15.359  -7.294  1.00  0.00      WT1  H
+ATOM    900  OH2 TIP3W 529     -13.710  -3.970 -17.615  1.00  0.00      WT1  O
+ATOM    901  H1  TIP3W 529     -13.359  -4.830 -17.836  1.00  0.00      WT1  H
+ATOM    902  H2  TIP3W 529     -13.796  -4.009 -16.661  1.00  0.00      WT1  H
+ATOM    903  OH2 TIP3W 533     -17.013 -17.603  -4.104  1.00  0.00      WT1  O
+ATOM    904  H1  TIP3W 533     -16.627 -17.068  -3.386  1.00  0.00      WT1  H
+ATOM    905  H2  TIP3W 533     -16.717 -16.994  -4.863  1.00  0.00      WT1  H
+ATOM    906  OH2 TIP3W 534      -6.303 -25.053  -0.413  1.00  0.00      WT1  O
+ATOM    907  H1  TIP3W 534      -6.946 -24.349  -0.745  1.00  0.00      WT1  H
+ATOM    908  H2  TIP3W 534      -6.613 -25.847  -0.815  1.00  0.00      WT1  H
+ATOM    909  OH2 TIP3W 535       0.286 -13.966  -6.406  1.00  0.00      WT1  O
+ATOM    910  H1  TIP3W 535      -0.385 -14.543  -6.815  1.00  0.00      WT1  H
+ATOM    911  H2  TIP3W 535      -0.251 -13.426  -5.769  1.00  0.00      WT1  H
+ATOM    912  OH2 TIP3W 538     -12.481 -31.566  15.917  1.00  0.00      WT1  O
+ATOM    913  H1  TIP3W 538     -13.098 -30.957  15.437  1.00  0.00      WT1  H
+ATOM    914  H2  TIP3W 538     -11.954 -30.989  16.511  1.00  0.00      WT1  H
+ATOM    915  OH2 TIP3W 540     -21.844 -11.760  14.230  1.00  0.00      WT1  O
+ATOM    916  H1  TIP3W 540     -22.423 -11.205  13.661  1.00  0.00      WT1  H
+ATOM    917  H2  TIP3W 540     -21.054 -11.997  13.643  1.00  0.00      WT1  H
+ATOM    918  OH2 TIP3W 543     -17.128 -19.310 -18.605  1.00  0.00      WT1  O
+ATOM    919  H1  TIP3W 543     -16.913 -19.388 -19.582  1.00  0.00      WT1  H
+ATOM    920  H2  TIP3W 543     -17.687 -18.513 -18.537  1.00  0.00      WT1  H
+ATOM    921  OH2 TIP3W 549       5.263 -22.539  -4.021  1.00  0.00      WT1  O
+ATOM    922  H1  TIP3W 549       4.584 -22.687  -3.331  1.00  0.00      WT1  H
+ATOM    923  H2  TIP3W 549       4.817 -21.988  -4.705  1.00  0.00      WT1  H
+ATOM    924  OH2 TIP3W 550     -18.034 -31.037  -2.864  1.00  0.00      WT1  O
+ATOM    925  H1  TIP3W 550     -18.312 -30.213  -3.241  1.00  0.00      WT1  H
+ATOM    926  H2  TIP3W 550     -18.351 -31.606  -3.623  1.00  0.00      WT1  H
+ATOM    927  OH2 TIP3W 551     -17.992  -7.141  -7.994  1.00  0.00      WT1  O
+ATOM    928  H1  TIP3W 551     -18.948  -6.907  -7.998  1.00  0.00      WT1  H
+ATOM    929  H2  TIP3W 551     -17.828  -7.510  -8.882  1.00  0.00      WT1  H
+ATOM    930  OH2 TIP3W 552     -11.620 -31.920   4.470  1.00  0.00      WT1  O
+ATOM    931  H1  TIP3W 552     -11.751 -30.984   4.281  1.00  0.00      WT1  H
+ATOM    932  H2  TIP3W 552     -12.028 -32.315   3.689  1.00  0.00      WT1  H
+ATOM    933  OH2 TIP3W 553     -16.006 -19.415   6.497  1.00  0.00      WT1  O
+ATOM    934  H1  TIP3W 553     -16.156 -18.521   6.778  1.00  0.00      WT1  H
+ATOM    935  H2  TIP3W 553     -16.157 -19.908   7.287  1.00  0.00      WT1  H
+ATOM    936  OH2 TIP3W 554     -17.426 -18.663 -15.240  1.00  0.00      WT1  O
+ATOM    937  H1  TIP3W 554     -16.538 -18.985 -14.987  1.00  0.00      WT1  H
+ATOM    938  H2  TIP3W 554     -17.578 -17.914 -14.666  1.00  0.00      WT1  H
+ATOM    939  OH2 TIP3W 555     -21.098 -24.653   8.644  1.00  0.00      WT1  O
+ATOM    940  H1  TIP3W 555     -21.808 -24.084   9.001  1.00  0.00      WT1  H
+ATOM    941  H2  TIP3W 555     -21.043 -24.364   7.727  1.00  0.00      WT1  H
+ATOM    942  OH2 TIP3W 556     -19.238  -5.320  21.175  1.00  0.00      WT1  O
+ATOM    943  H1  TIP3W 556     -18.739  -5.152  22.031  1.00  0.00      WT1  H
+ATOM    944  H2  TIP3W 556     -19.773  -6.072  21.467  1.00  0.00      WT1  H
+ATOM    945  OH2 TIP3W 558     -12.196 -26.021  -4.366  1.00  0.00      WT1  O
+ATOM    946  H1  TIP3W 558     -11.898 -25.923  -3.463  1.00  0.00      WT1  H
+ATOM    947  H2  TIP3W 558     -12.742 -26.818  -4.273  1.00  0.00      WT1  H
+ATOM    948  OH2 TIP3W 562     -20.908 -10.465 -22.159  1.00  0.00      WT1  O
+ATOM    949  H1  TIP3W 562     -21.314 -11.127 -21.602  1.00  0.00      WT1  H
+ATOM    950  H2  TIP3W 562     -21.088  -9.598 -21.701  1.00  0.00      WT1  H
+ATOM    951  OH2 TIP3W 568     -12.956 -10.860 -20.194  1.00  0.00      WT1  O
+ATOM    952  H1  TIP3W 568     -12.985  -9.936 -20.551  1.00  0.00      WT1  H
+ATOM    953  H2  TIP3W 568     -13.299 -11.453 -20.882  1.00  0.00      WT1  H
+ATOM    954  OH2 TIP3W 570     -21.831   1.637 -10.271  1.00  0.00      WT1  O
+ATOM    955  H1  TIP3W 570     -21.208   1.793  -9.538  1.00  0.00      WT1  H
+ATOM    956  H2  TIP3W 570     -22.255   0.814  -9.965  1.00  0.00      WT1  H
+ATOM    957  OH2 TIP3W 573     -18.195  -2.984  -2.074  1.00  0.00      WT1  O
+ATOM    958  H1  TIP3W 573     -18.823  -3.608  -1.683  1.00  0.00      WT1  H
+ATOM    959  H2  TIP3W 573     -17.992  -3.363  -2.986  1.00  0.00      WT1  H
+ATOM    960  OH2 TIP3W 575     -20.242 -21.836 -20.570  1.00  0.00      WT1  O
+ATOM    961  H1  TIP3W 575     -20.464 -21.654 -19.641  1.00  0.00      WT1  H
+ATOM    962  H2  TIP3W 575     -19.639 -22.616 -20.577  1.00  0.00      WT1  H
+ATOM    963  OH2 TIP3W 576     -20.004  -4.772  -1.131  1.00  0.00      WT1  O
+ATOM    964  H1  TIP3W 576     -20.760  -5.073  -0.584  1.00  0.00      WT1  H
+ATOM    965  H2  TIP3W 576     -20.445  -4.534  -1.967  1.00  0.00      WT1  H
+ATOM    966  OH2 TIP3W 578     -19.967  -4.360  14.626  1.00  0.00      WT1  O
+ATOM    967  H1  TIP3W 578     -20.117  -3.413  14.417  1.00  0.00      WT1  H
+ATOM    968  H2  TIP3W 578     -20.615  -4.651  15.306  1.00  0.00      WT1  H
+ATOM    969  OH2 TIP3W 579     -14.463 -24.517  10.911  1.00  0.00      WT1  O
+ATOM    970  H1  TIP3W 579     -14.303 -24.868  11.845  1.00  0.00      WT1  H
+ATOM    971  H2  TIP3W 579     -13.857 -23.773  10.806  1.00  0.00      WT1  H
+ATOM    972  OH2 TIP3W 580      -9.201 -22.638   6.259  1.00  0.00      WT1  O
+ATOM    973  H1  TIP3W 580      -8.730 -22.016   6.868  1.00  0.00      WT1  H
+ATOM    974  H2  TIP3W 580      -9.987 -22.894   6.771  1.00  0.00      WT1  H
+ATOM    975  OH2 TIP3W 584     -21.763  -8.739 -20.306  1.00  0.00      WT1  O
+ATOM    976  H1  TIP3W 584     -20.950  -9.091 -19.854  1.00  0.00      WT1  H
+ATOM    977  H2  TIP3W 584     -22.333  -8.429 -19.554  1.00  0.00      WT1  H
+ATOM    978  OH2 TIP3W 588      -7.792   7.775 -21.670  1.00  0.00      WT1  O
+ATOM    979  H1  TIP3W 588      -7.709   8.507 -22.273  1.00  0.00      WT1  H
+ATOM    980  H2  TIP3W 588      -6.943   7.311 -21.779  1.00  0.00      WT1  H
+ATOM    981  OH2 TIP3W 591     -20.503  -4.075 -15.868  1.00  0.00      WT1  O
+ATOM    982  H1  TIP3W 591     -21.028  -3.893 -15.079  1.00  0.00      WT1  H
+ATOM    983  H2  TIP3W 591     -21.090  -4.670 -16.383  1.00  0.00      WT1  H
+ATOM    984  OH2 TIP3W 592      -9.366  -7.913 -10.102  1.00  0.00      WT1  O
+ATOM    985  H1  TIP3W 592      -9.695  -7.024  -9.907  1.00  0.00      WT1  H
+ATOM    986  H2  TIP3W 592      -9.530  -8.489  -9.341  1.00  0.00      WT1  H
+ATOM    987  OH2 TIP3W 593     -21.591  -4.386 -13.179  1.00  0.00      WT1  O
+ATOM    988  H1  TIP3W 593     -22.573  -4.426 -13.151  1.00  0.00      WT1  H
+ATOM    989  H2  TIP3W 593     -21.288  -5.288 -12.931  1.00  0.00      WT1  H
+ATOM    990  OH2 TIP3W 594     -19.876 -26.222 -15.654  1.00  0.00      WT1  O
+ATOM    991  H1  TIP3W 594     -20.119 -26.171 -16.633  1.00  0.00      WT1  H
+ATOM    992  H2  TIP3W 594     -19.176 -25.552 -15.614  1.00  0.00      WT1  H
+ATOM    993  OH2 TIP3W 595     -15.675 -12.949  -5.859  1.00  0.00      WT1  O
+ATOM    994  H1  TIP3W 595     -15.069 -12.289  -6.237  1.00  0.00      WT1  H
+ATOM    995  H2  TIP3W 595     -16.271 -13.271  -6.606  1.00  0.00      WT1  H
+ATOM    996  OH2 TIP3W 598      -9.250  -7.946  13.591  1.00  0.00      WT1  O
+ATOM    997  H1  TIP3W 598      -9.347  -7.243  14.240  1.00  0.00      WT1  H
+ATOM    998  H2  TIP3W 598      -8.893  -8.694  14.050  1.00  0.00      WT1  H
+ATOM    999  OH2 TIP3W 599     -19.752 -17.364  11.180  1.00  0.00      WT1  O
+ATOM   1000  H1  TIP3W 599     -20.307 -17.600  11.929  1.00  0.00      WT1  H
+ATOM   1001  H2  TIP3W 599     -18.979 -17.858  11.309  1.00  0.00      WT1  H
+ATOM   1002  OH2 TIP3W 600     -19.501   2.879  17.456  1.00  0.00      WT1  O
+ATOM   1003  H1  TIP3W 600     -18.642   2.829  17.815  1.00  0.00      WT1  H
+ATOM   1004  H2  TIP3W 600     -20.063   2.408  18.070  1.00  0.00      WT1  H
+ATOM   1005  OH2 TIP3W 601       0.538 -11.778  22.430  1.00  0.00      WT1  O
+ATOM   1006  H1  TIP3W 601      -0.476 -11.821  22.177  1.00  0.00      WT1  H
+ATOM   1007  H2  TIP3W 601       0.709 -12.744  22.635  1.00  0.00      WT1  H
+ATOM   1008  OH2 TIP3W 602     -17.407 -11.517   4.193  1.00  0.00      WT1  O
+ATOM   1009  H1  TIP3W 602     -17.968 -10.801   4.452  1.00  0.00      WT1  H
+ATOM   1010  H2  TIP3W 602     -17.390 -12.196   4.913  1.00  0.00      WT1  H
+ATOM   1011  OH2 TIP3W 611     -13.247   6.006  -5.171  1.00  0.00      WT1  O
+ATOM   1012  H1  TIP3W 611     -13.295   5.318  -4.485  1.00  0.00      WT1  H
+ATOM   1013  H2  TIP3W 611     -12.481   5.707  -5.683  1.00  0.00      WT1  H
+ATOM   1014  OH2 TIP3W 612      -6.394 -10.004 -19.412  1.00  0.00      WT1  O
+ATOM   1015  H1  TIP3W 612      -6.223  -9.526 -18.572  1.00  0.00      WT1  H
+ATOM   1016  H2  TIP3W 612      -6.159  -9.342 -20.108  1.00  0.00      WT1  H
+ATOM   1017  OH2 TIP3W 613      -9.046 -10.187 -20.446  1.00  0.00      WT1  O
+ATOM   1018  H1  TIP3W 613      -9.621  -9.932 -19.732  1.00  0.00      WT1  H
+ATOM   1019  H2  TIP3W 613      -8.158 -10.003 -20.120  1.00  0.00      WT1  H
+ATOM   1020  OH2 TIP3W 615     -13.061  -3.866   6.957  1.00  0.00      WT1  O
+ATOM   1021  H1  TIP3W 615     -12.171  -3.989   6.492  1.00  0.00      WT1  H
+ATOM   1022  H2  TIP3W 615     -13.389  -4.736   7.045  1.00  0.00      WT1  H
+ATOM   1023  OH2 TIP3W 616     -19.581   1.562  -8.445  1.00  0.00      WT1  O
+ATOM   1024  H1  TIP3W 616     -18.837   1.801  -9.035  1.00  0.00      WT1  H
+ATOM   1025  H2  TIP3W 616     -19.483   0.635  -8.269  1.00  0.00      WT1  H
+ATOM   1026  OH2 TIP3W 618     -14.197 -14.242   7.798  1.00  0.00      WT1  O
+ATOM   1027  H1  TIP3W 618     -14.618 -14.637   7.016  1.00  0.00      WT1  H
+ATOM   1028  H2  TIP3W 618     -14.169 -14.956   8.447  1.00  0.00      WT1  H
+ATOM   1029  OH2 TIP3W 619     -17.389   5.333  -2.682  1.00  0.00      WT1  O
+ATOM   1030  H1  TIP3W 619     -17.069   6.081  -3.166  1.00  0.00      WT1  H
+ATOM   1031  H2  TIP3W 619     -18.348   5.545  -2.421  1.00  0.00      WT1  H
+ATOM   1032  OH2 TIP3W 623     -12.148 -11.170  17.815  1.00  0.00      WT1  O
+ATOM   1033  H1  TIP3W 623     -11.740 -11.667  17.074  1.00  0.00      WT1  H
+ATOM   1034  H2  TIP3W 623     -13.009 -10.927  17.518  1.00  0.00      WT1  H
+ATOM   1035  OH2 TIP3W 624      -7.260  -5.439   8.208  1.00  0.00      WT1  O
+ATOM   1036  H1  TIP3W 624      -8.133  -5.671   7.734  1.00  0.00      WT1  H
+ATOM   1037  H2  TIP3W 624      -7.518  -4.787   8.839  1.00  0.00      WT1  H
+ATOM   1038  OH2 TIP3W 626     -19.315 -13.433  19.993  1.00  0.00      WT1  O
+ATOM   1039  H1  TIP3W 626     -19.128 -14.334  19.794  1.00  0.00      WT1  H
+ATOM   1040  H2  TIP3W 626     -19.266 -12.978  19.119  1.00  0.00      WT1  H
+ATOM   1041  OH2 TIP3W 632     -14.405  -8.942 -15.557  1.00  0.00      WT1  O
+ATOM   1042  H1  TIP3W 632     -13.579  -8.470 -15.491  1.00  0.00      WT1  H
+ATOM   1043  H2  TIP3W 632     -15.069  -8.290 -15.882  1.00  0.00      WT1  H
+ATOM   1044  OH2 TIP3W 634     -11.657 -17.657 -17.476  1.00  0.00      WT1  O
+ATOM   1045  H1  TIP3W 634     -12.536 -17.866 -17.786  1.00  0.00      WT1  H
+ATOM   1046  H2  TIP3W 634     -11.185 -18.528 -17.477  1.00  0.00      WT1  H
+ATOM   1047  OH2 TIP3W 636     -15.602   1.750  -0.146  1.00  0.00      WT1  O
+ATOM   1048  H1  TIP3W 636     -16.368   1.678  -0.737  1.00  0.00      WT1  H
+ATOM   1049  H2  TIP3W 636     -15.870   1.201   0.606  1.00  0.00      WT1  H
+ATOM   1050  OH2 TIP3W 637     -15.589   2.348  12.148  1.00  0.00      WT1  O
+ATOM   1051  H1  TIP3W 637     -14.986   2.584  12.801  1.00  0.00      WT1  H
+ATOM   1052  H2  TIP3W 637     -15.651   1.397  12.270  1.00  0.00      WT1  H
+ATOM   1053  OH2 TIP3W 638     -20.500  -6.955  -5.000  1.00  0.00      WT1  O
+ATOM   1054  H1  TIP3W 638     -20.412  -6.484  -5.800  1.00  0.00      WT1  H
+ATOM   1055  H2  TIP3W 638     -21.314  -6.538  -4.590  1.00  0.00      WT1  H
+ATOM   1056  OH2 TIP3W 639     -20.903  -6.740   3.138  1.00  0.00      WT1  O
+ATOM   1057  H1  TIP3W 639     -20.006  -6.500   3.232  1.00  0.00      WT1  H
+ATOM   1058  H2  TIP3W 639     -21.101  -7.180   3.932  1.00  0.00      WT1  H
+ATOM   1059  OH2 TIP3W 642     -20.832   2.210  11.214  1.00  0.00      WT1  O
+ATOM   1060  H1  TIP3W 642     -20.795   2.255  12.226  1.00  0.00      WT1  H
+ATOM   1061  H2  TIP3W 642     -20.018   2.604  10.985  1.00  0.00      WT1  H
+ATOM   1062  OH2 TIP3W 643      -7.886  -3.230   9.881  1.00  0.00      WT1  O
+ATOM   1063  H1  TIP3W 643      -8.011  -3.520  10.802  1.00  0.00      WT1  H
+ATOM   1064  H2  TIP3W 643      -8.817  -3.224   9.554  1.00  0.00      WT1  H
+ATOM   1065  OH2 TIP3W 653     -17.029   8.677 -12.228  1.00  0.00      WT1  O
+ATOM   1066  H1  TIP3W 653     -17.945   8.532 -11.828  1.00  0.00      WT1  H
+ATOM   1067  H2  TIP3W 653     -16.734   9.542 -11.816  1.00  0.00      WT1  H
+ATOM   1068  OH2 TIP3W 657     -13.500   5.221 -12.333  1.00  0.00      WT1  O
+ATOM   1069  H1  TIP3W 657     -13.985   6.056 -12.527  1.00  0.00      WT1  H
+ATOM   1070  H2  TIP3W 657     -13.391   5.276 -11.330  1.00  0.00      WT1  H
+ATOM   1071  OH2 TIP3W 659      -6.079 -15.237  -2.188  1.00  0.00      WT1  O
+ATOM   1072  H1  TIP3W 659      -5.360 -15.401  -2.899  1.00  0.00      WT1  H
+ATOM   1073  H2  TIP3W 659      -6.556 -16.110  -2.112  1.00  0.00      WT1  H
+ATOM   1074  OH2 TIP3W 661     -10.655   4.128   9.192  1.00  0.00      WT1  O
+ATOM   1075  H1  TIP3W 661     -11.147   3.766   9.954  1.00  0.00      WT1  H
+ATOM   1076  H2  TIP3W 661     -10.343   3.316   8.651  1.00  0.00      WT1  H
+ATOM   1077  OH2 TIP3W 662     -18.796  -9.089   2.873  1.00  0.00      WT1  O
+ATOM   1078  H1  TIP3W 662     -18.475  -8.723   3.707  1.00  0.00      WT1  H
+ATOM   1079  H2  TIP3W 662     -19.751  -9.211   3.054  1.00  0.00      WT1  H
+ATOM   1080  OH2 TIP3W 666     -20.961  -2.307  13.164  1.00  0.00      WT1  O
+ATOM   1081  H1  TIP3W 666     -20.858  -1.695  12.424  1.00  0.00      WT1  H
+ATOM   1082  H2  TIP3W 666     -21.674  -1.858  13.649  1.00  0.00      WT1  H
+ATOM   1083  OH2 TIP3W 674     -17.372   3.321 -21.298  1.00  0.00      WT1  O
+ATOM   1084  H1  TIP3W 674     -16.839   3.326 -22.096  1.00  0.00      WT1  H
+ATOM   1085  H2  TIP3W 674     -17.997   4.055 -21.526  1.00  0.00      WT1  H
+ATOM   1086  OH2 TIP3W 675     -15.595   8.262 -18.045  1.00  0.00      WT1  O
+ATOM   1087  H1  TIP3W 675     -15.679   8.479 -17.113  1.00  0.00      WT1  H
+ATOM   1088  H2  TIP3W 675     -16.344   8.753 -18.470  1.00  0.00      WT1  H
+ATOM   1089  OH2 TIP3W 676      -0.631  -0.262 -11.074  1.00  0.00      WT1  O
+ATOM   1090  H1  TIP3W 676      -0.558   0.350 -10.368  1.00  0.00      WT1  H
+ATOM   1091  H2  TIP3W 676       0.116  -0.007 -11.695  1.00  0.00      WT1  H
+ATOM   1092  OH2 TIP3W 677     -18.379  12.133  -5.644  1.00  0.00      WT1  O
+ATOM   1093  H1  TIP3W 677     -18.281  11.534  -4.926  1.00  0.00      WT1  H
+ATOM   1094  H2  TIP3W 677     -18.347  13.015  -5.229  1.00  0.00      WT1  H
+ATOM   1095  OH2 TIP3W 679     -15.100  -2.665   8.777  1.00  0.00      WT1  O
+ATOM   1096  H1  TIP3W 679     -14.470  -3.252   8.298  1.00  0.00      WT1  H
+ATOM   1097  H2  TIP3W 679     -15.808  -3.311   8.870  1.00  0.00      WT1  H
+ATOM   1098  OH2 TIP3W 680      -7.402  11.287  -5.498  1.00  0.00      WT1  O
+ATOM   1099  H1  TIP3W 680      -6.413  11.324  -5.324  1.00  0.00      WT1  H
+ATOM   1100  H2  TIP3W 680      -7.586  10.360  -5.359  1.00  0.00      WT1  H
+ATOM   1101  OH2 TIP3W 682     -15.151  -1.291  -3.094  1.00  0.00      WT1  O
+ATOM   1102  H1  TIP3W 682     -16.008  -1.143  -3.528  1.00  0.00      WT1  H
+ATOM   1103  H2  TIP3W 682     -15.272  -0.865  -2.180  1.00  0.00      WT1  H
+ATOM   1104  OH2 TIP3W 684     -20.429   4.093   2.161  1.00  0.00      WT1  O
+ATOM   1105  H1  TIP3W 684     -19.695   3.638   1.741  1.00  0.00      WT1  H
+ATOM   1106  H2  TIP3W 684     -20.183   5.029   2.005  1.00  0.00      WT1  H
+ATOM   1107  OH2 TIP3W 686     -13.440   6.151  15.297  1.00  0.00      WT1  O
+ATOM   1108  H1  TIP3W 686     -12.695   5.557  15.302  1.00  0.00      WT1  H
+ATOM   1109  H2  TIP3W 686     -13.104   6.949  15.750  1.00  0.00      WT1  H
+ATOM   1110  OH2 TIP3W 687     -12.514   1.031  20.769  1.00  0.00      WT1  O
+ATOM   1111  H1  TIP3W 687     -12.087   0.155  20.979  1.00  0.00      WT1  H
+ATOM   1112  H2  TIP3W 687     -13.171   0.686  20.116  1.00  0.00      WT1  H
+ATOM   1113  OH2 TIP3W 699     -11.149   1.388  -3.245  1.00  0.00      WT1  O
+ATOM   1114  H1  TIP3W 699     -11.694   1.222  -4.028  1.00  0.00      WT1  H
+ATOM   1115  H2  TIP3W 699     -11.710   1.314  -2.435  1.00  0.00      WT1  H
+ATOM   1116  OH2 TIP3W 700     -10.636   2.915  11.706  1.00  0.00      WT1  O
+ATOM   1117  H1  TIP3W 700     -10.514   1.990  11.593  1.00  0.00      WT1  H
+ATOM   1118  H2  TIP3W 700      -9.768   3.244  12.025  1.00  0.00      WT1  H
+ATOM   1119  OH2 TIP3W 701     -15.786   4.709  -0.542  1.00  0.00      WT1  O
+ATOM   1120  H1  TIP3W 701     -15.683   3.731  -0.367  1.00  0.00      WT1  H
+ATOM   1121  H2  TIP3W 701     -16.357   4.762  -1.286  1.00  0.00      WT1  H
+ATOM   1122  OH2 TIP3W 702      -9.009   2.285  16.860  1.00  0.00      WT1  O
+ATOM   1123  H1  TIP3W 702      -9.487   1.765  17.522  1.00  0.00      WT1  H
+ATOM   1124  H2  TIP3W 702      -8.890   1.688  16.058  1.00  0.00      WT1  H
+ATOM   1125  OH2 TIP3W 704     -19.576   8.302  15.149  1.00  0.00      WT1  O
+ATOM   1126  H1  TIP3W 704     -19.939   8.283  15.973  1.00  0.00      WT1  H
+ATOM   1127  H2  TIP3W 704     -19.883   9.192  14.770  1.00  0.00      WT1  H
+ATOM   1128  OH2 TIP3W 706      -3.594  12.528  10.152  1.00  0.00      WT1  O
+ATOM   1129  H1  TIP3W 706      -4.347  12.159   9.648  1.00  0.00      WT1  H
+ATOM   1130  H2  TIP3W 706      -3.619  13.484   9.764  1.00  0.00      WT1  H
+ATOM   1131  OH2 TIP3W 707     -16.455   2.892  16.396  1.00  0.00      WT1  O
+ATOM   1132  H1  TIP3W 707     -17.087   3.008  15.714  1.00  0.00      WT1  H
+ATOM   1133  H2  TIP3W 707     -16.224   1.980  16.325  1.00  0.00      WT1  H
+ATOM   1134  OH2 TIP3W 708      -6.576   5.306   8.009  1.00  0.00      WT1  O
+ATOM   1135  H1  TIP3W 708      -5.622   5.118   7.754  1.00  0.00      WT1  H
+ATOM   1136  H2  TIP3W 708      -6.879   5.860   7.238  1.00  0.00      WT1  H
+ATOM   1137  OH2 TIP3W 710     -16.546   4.567  11.089  1.00  0.00      WT1  O
+ATOM   1138  H1  TIP3W 710     -16.148   4.946  11.867  1.00  0.00      WT1  H
+ATOM   1139  H2  TIP3W 710     -15.783   4.462  10.489  1.00  0.00      WT1  H
+ATOM   1140  OH2 TIP3W 715     -19.873  18.502 -12.355  1.00  0.00      WT1  O
+ATOM   1141  H1  TIP3W 715     -20.288  19.242 -11.904  1.00  0.00      WT1  H
+ATOM   1142  H2  TIP3W 715     -20.557  18.285 -13.030  1.00  0.00      WT1  H
+ATOM   1143  OH2 TIP3W 717     -18.704  16.226 -17.150  1.00  0.00      WT1  O
+ATOM   1144  H1  TIP3W 717     -17.855  15.709 -17.212  1.00  0.00      WT1  H
+ATOM   1145  H2  TIP3W 717     -18.507  16.835 -16.456  1.00  0.00      WT1  H
+ATOM   1146  OH2 TIP3W 721     -18.635   0.085  -3.095  1.00  0.00      WT1  O
+ATOM   1147  H1  TIP3W 721     -18.631  -0.637  -3.801  1.00  0.00      WT1  H
+ATOM   1148  H2  TIP3W 721     -19.469  -0.125  -2.648  1.00  0.00      WT1  H
+ATOM   1149  OH2 TIP3W 722     -18.726   9.313   5.788  1.00  0.00      WT1  O
+ATOM   1150  H1  TIP3W 722     -18.516   9.437   6.721  1.00  0.00      WT1  H
+ATOM   1151  H2  TIP3W 722     -18.676   8.349   5.671  1.00  0.00      WT1  H
+ATOM   1152  OH2 TIP3W 725     -12.318   8.738  16.328  1.00  0.00      WT1  O
+ATOM   1153  H1  TIP3W 725     -12.866   9.439  16.728  1.00  0.00      WT1  H
+ATOM   1154  H2  TIP3W 725     -11.440   9.076  16.421  1.00  0.00      WT1  H
+ATOM   1155  OH2 TIP3W 726     -16.711   9.191  12.156  1.00  0.00      WT1  O
+ATOM   1156  H1  TIP3W 726     -16.060   8.937  12.849  1.00  0.00      WT1  H
+ATOM   1157  H2  TIP3W 726     -17.195   8.404  11.937  1.00  0.00      WT1  H
+ATOM   1158  OH2 TIP3W 733     -20.388   3.957  21.159  1.00  0.00      WT1  O
+ATOM   1159  H1  TIP3W 733     -20.484   4.550  21.930  1.00  0.00      WT1  H
+ATOM   1160  H2  TIP3W 733     -21.174   4.087  20.538  1.00  0.00      WT1  H
+ATOM   1161  OH2 TIP3W 737     -16.252   0.415   7.406  1.00  0.00      WT1  O
+ATOM   1162  H1  TIP3W 737     -15.393   0.435   7.903  1.00  0.00      WT1  H
+ATOM   1163  H2  TIP3W 737     -15.956   0.116   6.510  1.00  0.00      WT1  H
+ATOM   1164  OH2 TIP3W 738     -18.524   1.353 -17.552  1.00  0.00      WT1  O
+ATOM   1165  H1  TIP3W 738     -18.902   1.901 -16.831  1.00  0.00      WT1  H
+ATOM   1166  H2  TIP3W 738     -19.292   0.846 -17.812  1.00  0.00      WT1  H
+ATOM   1167  OH2 TIP3W 740     -14.117  17.959 -14.063  1.00  0.00      WT1  O
+ATOM   1168  H1  TIP3W 740     -13.772  17.188 -14.494  1.00  0.00      WT1  H
+ATOM   1169  H2  TIP3W 740     -14.946  17.704 -13.668  1.00  0.00      WT1  H
+ATOM   1170  OH2 TIP3W 741     -10.973   2.425  -7.248  1.00  0.00      WT1  O
+ATOM   1171  H1  TIP3W 741     -10.917   1.468  -6.989  1.00  0.00      WT1  H
+ATOM   1172  H2  TIP3W 741     -11.738   2.700  -6.808  1.00  0.00      WT1  H
+ATOM   1173  OH2 TIP3W 743      -7.678  24.278   4.542  1.00  0.00      WT1  O
+ATOM   1174  H1  TIP3W 743      -8.588  23.884   4.690  1.00  0.00      WT1  H
+ATOM   1175  H2  TIP3W 743      -7.342  24.177   5.414  1.00  0.00      WT1  H
+ATOM   1176  OH2 TIP3W 744     -10.702  21.939 -12.698  1.00  0.00      WT1  O
+ATOM   1177  H1  TIP3W 744     -11.265  21.209 -13.031  1.00  0.00      WT1  H
+ATOM   1178  H2  TIP3W 744     -11.214  22.288 -12.029  1.00  0.00      WT1  H
+ATOM   1179  OH2 TIP3W 745     -11.936  22.970   1.983  1.00  0.00      WT1  O
+ATOM   1180  H1  TIP3W 745     -12.112  22.297   1.345  1.00  0.00      WT1  H
+ATOM   1181  H2  TIP3W 745     -10.965  22.873   2.124  1.00  0.00      WT1  H
+ATOM   1182  OH2 TIP3W 746     -19.146  10.295 -17.704  1.00  0.00      WT1  O
+ATOM   1183  H1  TIP3W 746     -18.887  10.127 -16.807  1.00  0.00      WT1  H
+ATOM   1184  H2  TIP3W 746     -19.087  11.292 -17.752  1.00  0.00      WT1  H
+ATOM   1185  OH2 TIP3W 747      -3.186   7.009   7.837  1.00  0.00      WT1  O
+ATOM   1186  H1  TIP3W 747      -3.204   6.041   8.154  1.00  0.00      WT1  H
+ATOM   1187  H2  TIP3W 747      -2.691   6.951   7.026  1.00  0.00      WT1  H
+ATOM   1188  OH2 TIP3W 748     -14.250   3.478  17.999  1.00  0.00      WT1  O
+ATOM   1189  H1  TIP3W 748     -13.970   4.363  18.270  1.00  0.00      WT1  H
+ATOM   1190  H2  TIP3W 748     -15.015   3.789  17.379  1.00  0.00      WT1  H
+ATOM   1191  OH2 TIP3W 749     -16.964  15.094  18.490  1.00  0.00      WT1  O
+ATOM   1192  H1  TIP3W 749     -17.276  15.762  19.110  1.00  0.00      WT1  H
+ATOM   1193  H2  TIP3W 749     -17.800  15.066  17.982  1.00  0.00      WT1  H
+ATOM   1194  OH2 TIP3W 750     -11.225  20.117  19.627  1.00  0.00      WT1  O
+ATOM   1195  H1  TIP3W 750     -11.393  20.935  20.044  1.00  0.00      WT1  H
+ATOM   1196  H2  TIP3W 750     -11.859  20.046  18.861  1.00  0.00      WT1  H
+ATOM   1197  OH2 TIP3W 757      -5.296  22.060  -7.134  1.00  0.00      WT1  O
+ATOM   1198  H1  TIP3W 757      -5.329  21.203  -7.546  1.00  0.00      WT1  H
+ATOM   1199  H2  TIP3W 757      -4.985  21.896  -6.194  1.00  0.00      WT1  H
+ATOM   1200  OH2 TIP3W 759     -15.983   4.661  -9.537  1.00  0.00      WT1  O
+ATOM   1201  H1  TIP3W 759     -15.738   4.263  -8.744  1.00  0.00      WT1  H
+ATOM   1202  H2  TIP3W 759     -15.872   5.629  -9.329  1.00  0.00      WT1  H
+ATOM   1203  OH2 TIP3W 761     -21.120  15.063   0.589  1.00  0.00      WT1  O
+ATOM   1204  H1  TIP3W 761     -21.335  15.957   0.272  1.00  0.00      WT1  H
+ATOM   1205  H2  TIP3W 761     -20.157  15.200   0.927  1.00  0.00      WT1  H
+ATOM   1206  OH2 TIP3W 763     -16.125  17.543   2.969  1.00  0.00      WT1  O
+ATOM   1207  H1  TIP3W 763     -15.540  16.988   2.518  1.00  0.00      WT1  H
+ATOM   1208  H2  TIP3W 763     -15.520  17.829   3.686  1.00  0.00      WT1  H
+ATOM   1209  OH2 TIP3W 765     -14.926  13.874  -5.224  1.00  0.00      WT1  O
+ATOM   1210  H1  TIP3W 765     -14.638  13.113  -4.783  1.00  0.00      WT1  H
+ATOM   1211  H2  TIP3W 765     -15.357  13.560  -6.051  1.00  0.00      WT1  H
+ATOM   1212  OH2 TIP3W 766     -19.290  21.111  -9.158  1.00  0.00      WT1  O
+ATOM   1213  H1  TIP3W 766     -19.840  21.215  -9.948  1.00  0.00      WT1  H
+ATOM   1214  H2  TIP3W 766     -19.273  22.045  -8.842  1.00  0.00      WT1  H
+ATOM   1215  OH2 TIP3W 767     -11.481  20.969   5.821  1.00  0.00      WT1  O
+ATOM   1216  H1  TIP3W 767     -11.722  20.615   6.700  1.00  0.00      WT1  H
+ATOM   1217  H2  TIP3W 767     -10.819  20.341   5.603  1.00  0.00      WT1  H
+ATOM   1218  OH2 TIP3W 768     -19.973  25.574   4.622  1.00  0.00      WT1  O
+ATOM   1219  H1  TIP3W 768     -20.107  25.430   5.603  1.00  0.00      WT1  H
+ATOM   1220  H2  TIP3W 768     -19.538  26.458   4.600  1.00  0.00      WT1  H
+ATOM   1221  OH2 TIP3W 778     -20.821   7.125 -15.435  1.00  0.00      WT1  O
+ATOM   1222  H1  TIP3W 778     -21.825   7.192 -15.474  1.00  0.00      WT1  H
+ATOM   1223  H2  TIP3W 778     -20.650   6.557 -14.652  1.00  0.00      WT1  H
+ATOM   1224  OH2 TIP3W 781     -16.614  26.782 -18.067  1.00  0.00      WT1  O
+ATOM   1225  H1  TIP3W 781     -15.691  27.015 -17.963  1.00  0.00      WT1  H
+ATOM   1226  H2  TIP3W 781     -16.618  26.486 -18.944  1.00  0.00      WT1  H
+ATOM   1227  OH2 TIP3W 782     -16.493  28.858  -2.421  1.00  0.00      WT1  O
+ATOM   1228  H1  TIP3W 782     -17.445  29.075  -2.308  1.00  0.00      WT1  H
+ATOM   1229  H2  TIP3W 782     -16.326  29.392  -3.219  1.00  0.00      WT1  H
+ATOM   1230  OH2 TIP3W 783     -15.493  21.261  -2.896  1.00  0.00      WT1  O
+ATOM   1231  H1  TIP3W 783     -14.957  21.978  -2.499  1.00  0.00      WT1  H
+ATOM   1232  H2  TIP3W 783     -16.440  21.636  -2.860  1.00  0.00      WT1  H
+ATOM   1233  OH2 TIP3W 785     -16.243  11.545  -3.339  1.00  0.00      WT1  O
+ATOM   1234  H1  TIP3W 785     -16.821  11.509  -2.601  1.00  0.00      WT1  H
+ATOM   1235  H2  TIP3W 785     -15.430  11.937  -2.971  1.00  0.00      WT1  H
+ATOM   1236  OH2 TIP3W 786     -10.485  26.381   0.541  1.00  0.00      WT1  O
+ATOM   1237  H1  TIP3W 786     -10.703  25.975   1.412  1.00  0.00      WT1  H
+ATOM   1238  H2  TIP3W 786     -10.103  27.225   0.839  1.00  0.00      WT1  H
+ATOM   1239  OH2 TIP3W 788      -1.019  17.218   6.947  1.00  0.00      WT1  O
+ATOM   1240  H1  TIP3W 788      -1.642  16.601   7.370  1.00  0.00      WT1  H
+ATOM   1241  H2  TIP3W 788      -1.506  17.526   6.159  1.00  0.00      WT1  H
+ATOM   1242  OH2 TIP3W 792     -19.099  19.339  17.859  1.00  0.00      WT1  O
+ATOM   1243  H1  TIP3W 792     -19.143  20.215  18.252  1.00  0.00      WT1  H
+ATOM   1244  H2  TIP3W 792     -18.342  18.904  18.296  1.00  0.00      WT1  H
+ATOM   1245  OH2 TIP3W 796     -12.420   8.717  19.238  1.00  0.00      WT1  O
+ATOM   1246  H1  TIP3W 796     -12.350   7.840  18.818  1.00  0.00      WT1  H
+ATOM   1247  H2  TIP3W 796     -11.692   9.208  18.859  1.00  0.00      WT1  H
+ATOM   1248  OH2 TIP3W 801     -16.178  24.499 -20.775  1.00  0.00      WT1  O
+ATOM   1249  H1  TIP3W 801     -15.472  25.029 -21.222  1.00  0.00      WT1  H
+ATOM   1250  H2  TIP3W 801     -15.721  23.886 -20.133  1.00  0.00      WT1  H
+ATOM   1251  OH2 TIP3W 803     -11.554  22.749  -8.397  1.00  0.00      WT1  O
+ATOM   1252  H1  TIP3W 803     -12.534  22.524  -8.310  1.00  0.00      WT1  H
+ATOM   1253  H2  TIP3W 803     -11.398  23.491  -7.718  1.00  0.00      WT1  H
+ATOM   1254  OH2 TIP3W 804     -10.864  26.005 -11.901  1.00  0.00      WT1  O
+ATOM   1255  H1  TIP3W 804     -10.758  26.997 -11.892  1.00  0.00      WT1  H
+ATOM   1256  H2  TIP3W 804     -10.736  25.812 -12.835  1.00  0.00      WT1  H
+ATOM   1257  OH2 TIP3W 806     -15.104  11.610   3.526  1.00  0.00      WT1  O
+ATOM   1258  H1  TIP3W 806     -15.534  10.780   3.597  1.00  0.00      WT1  H
+ATOM   1259  H2  TIP3W 806     -14.896  11.585   2.588  1.00  0.00      WT1  H
+ATOM   1260  OH2 TIP3W 807     -18.159  23.723 -14.965  1.00  0.00      WT1  O
+ATOM   1261  H1  TIP3W 807     -17.473  23.037 -14.634  1.00  0.00      WT1  H
+ATOM   1262  H2  TIP3W 807     -17.599  24.476 -15.010  1.00  0.00      WT1  H
+ATOM   1263  OH2 TIP3W 808     -18.145  27.879   8.629  1.00  0.00      WT1  O
+ATOM   1264  H1  TIP3W 808     -17.675  27.457   9.381  1.00  0.00      WT1  H
+ATOM   1265  H2  TIP3W 808     -17.956  28.850   8.722  1.00  0.00      WT1  H
+ATOM   1266  OH2 TIP3W 809     -14.514  13.243  -2.213  1.00  0.00      WT1  O
+ATOM   1267  H1  TIP3W 809     -14.110  13.726  -1.496  1.00  0.00      WT1  H
+ATOM   1268  H2  TIP3W 809     -13.698  12.999  -2.656  1.00  0.00      WT1  H
+ATOM   1269  OH2 TIP3W 810     -12.203  24.902   9.580  1.00  0.00      WT1  O
+ATOM   1270  H1  TIP3W 810     -12.427  24.264  10.272  1.00  0.00      WT1  H
+ATOM   1271  H2  TIP3W 810     -11.401  24.564   9.265  1.00  0.00      WT1  H
+ATOM   1272  OH2 TIP3W 811      -3.574  17.531  15.581  1.00  0.00      WT1  O
+ATOM   1273  H1  TIP3W 811      -3.045  16.835  15.102  1.00  0.00      WT1  H
+ATOM   1274  H2  TIP3W 811      -3.414  17.253  16.545  1.00  0.00      WT1  H
+ATOM   1275  OH2 TIP3W 813      -4.002  11.457  12.712  1.00  0.00      WT1  O
+ATOM   1276  H1  TIP3W 813      -3.873  11.806  11.837  1.00  0.00      WT1  H
+ATOM   1277  H2  TIP3W 813      -3.818  10.542  12.637  1.00  0.00      WT1  H
+ATOM   1278  OH2 TIP3W 817       5.300  13.350 -19.496  1.00  0.00      WT1  O
+ATOM   1279  H1  TIP3W 817       4.872  13.348 -18.623  1.00  0.00      WT1  H
+ATOM   1280  H2  TIP3W 817       6.153  13.749 -19.319  1.00  0.00      WT1  H
+ATOM   1281  OH2 TIP3W 822     -21.839 -27.938 -12.615  1.00  0.00      WT1  O
+ATOM   1282  H1  TIP3W 822     -22.160 -28.839 -12.855  1.00  0.00      WT1  H
+ATOM   1283  H2  TIP3W 822     -21.081 -27.822 -13.204  1.00  0.00      WT1  H
+ATOM   1284  OH2 TIP3W 827     -18.408  25.211   0.756  1.00  0.00      WT1  O
+ATOM   1285  H1  TIP3W 827     -18.090  25.403   1.625  1.00  0.00      WT1  H
+ATOM   1286  H2  TIP3W 827     -18.410  26.085   0.316  1.00  0.00      WT1  H
+ATOM   1287  OH2 TIP3W 828     -12.446  26.416  -1.651  1.00  0.00      WT1  O
+ATOM   1288  H1  TIP3W 828     -11.884  26.459  -0.823  1.00  0.00      WT1  H
+ATOM   1289  H2  TIP3W 828     -13.309  26.596  -1.309  1.00  0.00      WT1  H
+ATOM   1290  OH2 TIP3W 829     -18.569  27.944   5.506  1.00  0.00      WT1  O
+ATOM   1291  H1  TIP3W 829     -18.916  27.935   6.371  1.00  0.00      WT1  H
+ATOM   1292  H2  TIP3W 829     -17.588  27.828   5.482  1.00  0.00      WT1  H
+ATOM   1293  OH2 TIP3W 830     -11.759  25.115   6.821  1.00  0.00      WT1  O
+ATOM   1294  H1  TIP3W 830     -12.592  25.012   6.297  1.00  0.00      WT1  H
+ATOM   1295  H2  TIP3W 830     -12.095  25.126   7.735  1.00  0.00      WT1  H
+ATOM   1296  OH2 TIP3W 831     -17.673  22.702  10.052  1.00  0.00      WT1  O
+ATOM   1297  H1  TIP3W 831     -16.952  23.077   9.570  1.00  0.00      WT1  H
+ATOM   1298  H2  TIP3W 831     -18.063  22.147   9.421  1.00  0.00      WT1  H
+ATOM   1299  OH2 TIP3W 835      -6.865 -29.423  21.840  1.00  0.00      WT1  O
+ATOM   1300  H1  TIP3W 835      -6.669 -29.122  22.792  1.00  0.00      WT1  H
+ATOM   1301  H2  TIP3W 835      -7.638 -28.937  21.582  1.00  0.00      WT1  H
+ATOM   1302  OH2 TIP3W 843     -18.550  26.283 -12.773  1.00  0.00      WT1  O
+ATOM   1303  H1  TIP3W 843     -18.494  27.042 -12.134  1.00  0.00      WT1  H
+ATOM   1304  H2  TIP3W 843     -18.390  26.796 -13.657  1.00  0.00      WT1  H
+ATOM   1305  OH2 TIP3W 846     -21.524  25.043 -17.554  1.00  0.00      WT1  O
+ATOM   1306  H1  TIP3W 846     -22.005  24.498 -18.188  1.00  0.00      WT1  H
+ATOM   1307  H2  TIP3W 846     -22.210  25.788 -17.391  1.00  0.00      WT1  H
+ATOM   1308  OH2 TIP3W 847     -12.367  24.480  -4.014  1.00  0.00      WT1  O
+ATOM   1309  H1  TIP3W 847     -13.285  24.265  -3.899  1.00  0.00      WT1  H
+ATOM   1310  H2  TIP3W 847     -12.207  25.166  -3.298  1.00  0.00      WT1  H
+ATOM   1311  OH2 TIP3W 849     -17.230 -27.019  -7.148  1.00  0.00      WT1  O
+ATOM   1312  H1  TIP3W 849     -16.702 -26.343  -6.733  1.00  0.00      WT1  H
+ATOM   1313  H2  TIP3W 849     -16.994 -27.785  -6.657  1.00  0.00      WT1  H
+ATOM   1314  OH2 TIP3W 851      -6.621  29.882   4.698  1.00  0.00      WT1  O
+ATOM   1315  H1  TIP3W 851      -6.848  29.977   3.751  1.00  0.00      WT1  H
+ATOM   1316  H2  TIP3W 851      -5.691  29.714   4.664  1.00  0.00      WT1  H
+ATOM   1317  OH2 TIP3W 852     -20.697 -26.822   6.347  1.00  0.00      WT1  O
+ATOM   1318  H1  TIP3W 852     -20.648 -25.905   6.069  1.00  0.00      WT1  H
+ATOM   1319  H2  TIP3W 852     -21.571 -27.095   5.951  1.00  0.00      WT1  H
+ATOM   1320  OH2 TIP3W 854     -19.905 -29.859  17.958  1.00  0.00      WT1  O
+ATOM   1321  H1  TIP3W 854     -19.988 -30.817  17.800  1.00  0.00      WT1  H
+ATOM   1322  H2  TIP3W 854     -19.216 -29.750  18.676  1.00  0.00      WT1  H
+ATOM   1323  OH2 TIP3W 865      -7.258  20.822 -10.225  1.00  0.00      WT1  O
+ATOM   1324  H1  TIP3W 865      -7.168  21.680  -9.804  1.00  0.00      WT1  H
+ATOM   1325  H2  TIP3W 865      -6.751  20.968 -11.055  1.00  0.00      WT1  H
+ATOM   1326  OH2 TIP3W 867     -11.882 -25.686  -7.311  1.00  0.00      WT1  O
+ATOM   1327  H1  TIP3W 867     -11.685 -25.495  -6.358  1.00  0.00      WT1  H
+ATOM   1328  H2  TIP3W 867     -12.459 -26.435  -7.196  1.00  0.00      WT1  H
+ATOM   1329  OH2 TIP3W 870      -7.765  25.176   9.873  1.00  0.00      WT1  O
+ATOM   1330  H1  TIP3W 870      -7.581  25.081   8.921  1.00  0.00      WT1  H
+ATOM   1331  H2  TIP3W 870      -8.585  24.590   9.963  1.00  0.00      WT1  H
+ATOM   1332  OH2 TIP3W 873      -9.338  26.195  13.124  1.00  0.00      WT1  O
+ATOM   1333  H1  TIP3W 873      -9.975  26.565  13.793  1.00  0.00      WT1  H
+ATOM   1334  H2  TIP3W 873      -8.471  26.720  13.228  1.00  0.00      WT1  H
+ATOM   1335  OH2 TIP3W 875     -15.358  30.574   6.841  1.00  0.00      WT1  O
+ATOM   1336  H1  TIP3W 875     -16.216  30.315   6.929  1.00  0.00      WT1  H
+ATOM   1337  H2  TIP3W 875     -15.511  31.441   6.420  1.00  0.00      WT1  H
+ATOM   1338  OH2 TIP3W 878     -22.472  15.020  18.319  1.00  0.00      WT1  O
+ATOM   1339  H1  TIP3W 878     -22.240  15.984  18.482  1.00  0.00      WT1  H
+ATOM   1340  H2  TIP3W 878     -22.526  14.929  17.361  1.00  0.00      WT1  H
+ATOM   1341  OH2 TIP3W 880     -21.471  22.640  15.738  1.00  0.00      WT1  O
+ATOM   1342  H1  TIP3W 880     -22.381  22.604  15.567  1.00  0.00      WT1  H
+ATOM   1343  H2  TIP3W 880     -21.211  23.514  15.373  1.00  0.00      WT1  H
+ATOM   1344  OH2 TIP3W 883     -13.640  15.830 -21.986  1.00  0.00      WT1  O
+ATOM   1345  H1  TIP3W 883     -13.271  15.345 -21.231  1.00  0.00      WT1  H
+ATOM   1346  H2  TIP3W 883     -13.900  16.676 -21.564  1.00  0.00      WT1  H
+ATOM   1347  OH2 TIP3W 885     -15.561  22.572 -16.959  1.00  0.00      WT1  O
+ATOM   1348  H1  TIP3W 885     -16.445  23.084 -17.012  1.00  0.00      WT1  H
+ATOM   1349  H2  TIP3W 885     -15.721  22.036 -16.143  1.00  0.00      WT1  H
+ATOM   1350  OH2 TIP3W 887       4.311 -20.313 -22.515  1.00  0.00      WT1  O
+ATOM   1351  H1  TIP3W 887       3.928 -21.127 -22.890  1.00  0.00      WT1  H
+ATOM   1352  H2  TIP3W 887       5.289 -20.480 -22.641  1.00  0.00      WT1  H
+ATOM   1353  OH2 TIP3W 889     -20.397 -30.701   1.684  1.00  0.00      WT1  O
+ATOM   1354  H1  TIP3W 889     -21.122 -31.316   1.516  1.00  0.00      WT1  H
+ATOM   1355  H2  TIP3W 889     -20.461 -30.602   2.706  1.00  0.00      WT1  H
+ATOM   1356  OH2 TIP3W 891     -10.823 -12.793 -13.236  1.00  0.00      WT1  O
+ATOM   1357  H1  TIP3W 891     -10.307 -12.002 -13.328  1.00  0.00      WT1  H
+ATOM   1358  H2  TIP3W 891     -10.151 -13.502 -13.293  1.00  0.00      WT1  H
+ATOM   1359  OH2 TIP3W 894     -14.722 -21.804   5.756  1.00  0.00      WT1  O
+ATOM   1360  H1  TIP3W 894     -15.117 -21.132   6.313  1.00  0.00      WT1  H
+ATOM   1361  H2  TIP3W 894     -15.432 -22.415   5.589  1.00  0.00      WT1  H
+ATOM   1362  OH2 TIP3W 895     -17.939 -25.775  14.340  1.00  0.00      WT1  O
+ATOM   1363  H1  TIP3W 895     -18.744 -26.231  14.004  1.00  0.00      WT1  H
+ATOM   1364  H2  TIP3W 895     -17.956 -24.921  13.896  1.00  0.00      WT1  H
+ATOM   1365  OH2 TIP3W 897     -11.693 -23.991   7.121  1.00  0.00      WT1  O
+ATOM   1366  H1  TIP3W 897     -11.847 -24.620   6.344  1.00  0.00      WT1  H
+ATOM   1367  H2  TIP3W 897     -12.225 -24.436   7.780  1.00  0.00      WT1  H
+ATOM   1368  OH2 TIP3W 899     -15.501 -20.084  21.707  1.00  0.00      WT1  O
+ATOM   1369  H1  TIP3W 899     -15.558 -20.892  22.286  1.00  0.00      WT1  H
+ATOM   1370  H2  TIP3W 899     -14.589 -20.045  21.449  1.00  0.00      WT1  H
+ATOM   1371  OH2 TIP3W 902     -12.267  24.924  13.767  1.00  0.00      WT1  O
+ATOM   1372  H1  TIP3W 902     -11.569  24.456  14.332  1.00  0.00      WT1  H
+ATOM   1373  H2  TIP3W 902     -12.633  24.290  13.136  1.00  0.00      WT1  H
+ATOM   1374  OH2 TIP3W 905      -2.514  29.262 -18.755  1.00  0.00      WT1  O
+ATOM   1375  H1  TIP3W 905      -1.600  29.098 -18.796  1.00  0.00      WT1  H
+ATOM   1376  H2  TIP3W 905      -2.810  28.904 -19.560  1.00  0.00      WT1  H
+ATOM   1377  OH2 TIP3W 906     -15.559 -30.183  -9.783  1.00  0.00      WT1  O
+ATOM   1378  H1  TIP3W 906     -16.401 -29.606  -9.659  1.00  0.00      WT1  H
+ATOM   1379  H2  TIP3W 906     -15.894 -31.004  -9.452  1.00  0.00      WT1  H
+ATOM   1380  OH2 TIP3W 907      -4.774 -26.636 -17.318  1.00  0.00      WT1  O
+ATOM   1381  H1  TIP3W 907      -5.366 -26.091 -17.814  1.00  0.00      WT1  H
+ATOM   1382  H2  TIP3W 907      -5.035 -27.538 -17.525  1.00  0.00      WT1  H
+ATOM   1383  OH2 TIP3W 908     -18.558 -24.708 -10.418  1.00  0.00      WT1  O
+ATOM   1384  H1  TIP3W 908     -18.009 -25.214 -11.056  1.00  0.00      WT1  H
+ATOM   1385  H2  TIP3W 908     -19.415 -25.087 -10.650  1.00  0.00      WT1  H
+ATOM   1386  OH2 TIP3W 910     -17.108  25.179  -2.834  1.00  0.00      WT1  O
+ATOM   1387  H1  TIP3W 910     -17.626  24.307  -2.756  1.00  0.00      WT1  H
+ATOM   1388  H2  TIP3W 910     -17.833  25.720  -3.287  1.00  0.00      WT1  H
+ATOM   1389  OH2 TIP3W 911     -11.537 -22.527   3.688  1.00  0.00      WT1  O
+ATOM   1390  H1  TIP3W 911     -11.191 -22.926   4.461  1.00  0.00      WT1  H
+ATOM   1391  H2  TIP3W 911     -10.681 -22.312   3.189  1.00  0.00      WT1  H
+ATOM   1392  OH2 TIP3W 912      -0.453 -29.521  -3.351  1.00  0.00      WT1  O
+ATOM   1393  H1  TIP3W 912       0.343 -29.811  -2.932  1.00  0.00      WT1  H
+ATOM   1394  H2  TIP3W 912      -1.100 -29.579  -2.633  1.00  0.00      WT1  H
+ATOM   1395  OH2 TIP3W 913     -11.245  28.325  -3.327  1.00  0.00      WT1  O
+ATOM   1396  H1  TIP3W 913     -11.907  28.882  -3.736  1.00  0.00      WT1  H
+ATOM   1397  H2  TIP3W 913     -11.710  27.708  -2.763  1.00  0.00      WT1  H
+ATOM   1398  OH2 TIP3W 915      -5.954  19.933  -1.038  1.00  0.00      WT1  O
+ATOM   1399  H1  TIP3W 915      -5.028  20.098  -1.317  1.00  0.00      WT1  H
+ATOM   1400  H2  TIP3W 915      -6.144  20.696  -0.511  1.00  0.00      WT1  H
+ATOM   1401  OH2 TIP3W 916      -1.611 -25.107   7.382  1.00  0.00      WT1  O
+ATOM   1402  H1  TIP3W 916      -0.805 -25.677   7.225  1.00  0.00      WT1  H
+ATOM   1403  H2  TIP3W 916      -1.297 -24.588   8.111  1.00  0.00      WT1  H
+ATOM   1404  OH2 TIP3W 924     -10.093 -22.956 -20.979  1.00  0.00      WT1  O
+ATOM   1405  H1  TIP3W 924      -9.678 -22.567 -20.207  1.00  0.00      WT1  H
+ATOM   1406  H2  TIP3W 924      -9.604 -23.766 -21.155  1.00  0.00      WT1  H
+ATOM   1407  OH2 TIP3W 926     -15.953  30.130 -20.995  1.00  0.00      WT1  O
+ATOM   1408  H1  TIP3W 926     -16.323  29.244 -21.035  1.00  0.00      WT1  H
+ATOM   1409  H2  TIP3W 926     -15.235  29.996 -20.347  1.00  0.00      WT1  H
+ATOM   1410  OH2 TIP3W 927     -11.409 -22.797 -15.266  1.00  0.00      WT1  O
+ATOM   1411  H1  TIP3W 927     -12.143 -22.235 -15.141  1.00  0.00      WT1  H
+ATOM   1412  H2  TIP3W 927     -11.720 -23.619 -14.896  1.00  0.00      WT1  H
+ATOM   1413  OH2 TIP3W 928     -20.748 -29.201  -7.796  1.00  0.00      WT1  O
+ATOM   1414  H1  TIP3W 928     -20.385 -28.326  -7.649  1.00  0.00      WT1  H
+ATOM   1415  H2  TIP3W 928     -20.469 -29.408  -8.772  1.00  0.00      WT1  H
+ATOM   1416  OH2 TIP3W 929      -6.453 -19.814  -6.286  1.00  0.00      WT1  O
+ATOM   1417  H1  TIP3W 929      -7.234 -19.638  -6.803  1.00  0.00      WT1  H
+ATOM   1418  H2  TIP3W 929      -6.699 -20.531  -5.683  1.00  0.00      WT1  H
+ATOM   1419  OH2 TIP3W 930     -20.687 -20.783  -5.301  1.00  0.00      WT1  O
+ATOM   1420  H1  TIP3W 930     -21.447 -20.729  -5.889  1.00  0.00      WT1  H
+ATOM   1421  H2  TIP3W 930     -20.328 -19.872  -5.339  1.00  0.00      WT1  H
+ATOM   1422  OH2 TIP3W 931      -6.777  30.411   1.795  1.00  0.00      WT1  O
+ATOM   1423  H1  TIP3W 931      -7.573  30.843   1.563  1.00  0.00      WT1  H
+ATOM   1424  H2  TIP3W 931      -6.269  30.700   1.073  1.00  0.00      WT1  H
+ATOM   1425  OH2 TIP3W 932     -13.366 -18.503  -5.854  1.00  0.00      WT1  O
+ATOM   1426  H1  TIP3W 932     -12.524 -18.209  -5.456  1.00  0.00      WT1  H
+ATOM   1427  H2  TIP3W 932     -13.192 -19.408  -6.092  1.00  0.00      WT1  H
+ATOM   1428  OH2 TIP3W 933     -19.128 -22.539  -0.775  1.00  0.00      WT1  O
+ATOM   1429  H1  TIP3W 933     -18.188 -22.391  -0.540  1.00  0.00      WT1  H
+ATOM   1430  H2  TIP3W 933     -19.138 -22.218  -1.699  1.00  0.00      WT1  H
+ATOM   1431  OH2 TIP3W 934     -18.492  31.803   3.733  1.00  0.00      WT1  O
+ATOM   1432  H1  TIP3W 934     -19.031  31.489   4.490  1.00  0.00      WT1  H
+ATOM   1433  H2  TIP3W 934     -19.066  31.605   2.954  1.00  0.00      WT1  H
+ATOM   1434  OH2 TIP3W 935     -17.182  30.348   0.689  1.00  0.00      WT1  O
+ATOM   1435  H1  TIP3W 935     -18.112  30.568   0.764  1.00  0.00      WT1  H
+ATOM   1436  H2  TIP3W 935     -17.020  29.982  -0.210  1.00  0.00      WT1  H
+ATOM   1437  OH2 TIP3W 936     -19.662 -28.264   3.765  1.00  0.00      WT1  O
+ATOM   1438  H1  TIP3W 936     -19.028 -27.861   3.182  1.00  0.00      WT1  H
+ATOM   1439  H2  TIP3W 936     -19.921 -27.577   4.398  1.00  0.00      WT1  H
+ATOM   1440  OH2 TIP3W 940     -21.836 -29.469  10.267  1.00  0.00      WT1  O
+ATOM   1441  H1  TIP3W 940     -21.842 -29.898  11.121  1.00  0.00      WT1  H
+ATOM   1442  H2  TIP3W 940     -22.195 -28.598  10.549  1.00  0.00      WT1  H
+ATOM   1443  OH2 TIP3W 941     -11.919 -19.973  12.309  1.00  0.00      WT1  O
+ATOM   1444  H1  TIP3W 941     -12.712 -19.459  12.033  1.00  0.00      WT1  H
+ATOM   1445  H2  TIP3W 941     -11.647 -19.462  13.020  1.00  0.00      WT1  H
+ATOM   1446  OH2 TIP3W 942      -4.145 -16.273 -19.354  1.00  0.00      WT1  O
+ATOM   1447  H1  TIP3W 942      -3.976 -15.919 -20.226  1.00  0.00      WT1  H
+ATOM   1448  H2  TIP3W 942      -3.473 -17.000 -19.233  1.00  0.00      WT1  H
+ATOM   1449  OH2 TIP3W 947      -7.156 -29.133 -15.787  1.00  0.00      WT1  O
+ATOM   1450  H1  TIP3W 947      -7.128 -29.666 -15.037  1.00  0.00      WT1  H
+ATOM   1451  H2  TIP3W 947      -6.653 -29.667 -16.424  1.00  0.00      WT1  H
+ATOM   1452  OH2 TIP3W 948      -9.452 -27.872 -16.635  1.00  0.00      WT1  O
+ATOM   1453  H1  TIP3W 948     -10.152 -28.475 -16.256  1.00  0.00      WT1  H
+ATOM   1454  H2  TIP3W 948      -8.627 -28.245 -16.229  1.00  0.00      WT1  H
+ATOM   1455  OH2 TIP3W 949     -16.878 -27.981   1.224  1.00  0.00      WT1  O
+ATOM   1456  H1  TIP3W 949     -16.584 -27.704   2.106  1.00  0.00      WT1  H
+ATOM   1457  H2  TIP3W 949     -17.429 -27.239   0.950  1.00  0.00      WT1  H
+ATOM   1458  OH2 TIP3W 950      -6.265 -12.912  -7.324  1.00  0.00      WT1  O
+ATOM   1459  H1  TIP3W 950      -5.626 -13.248  -8.002  1.00  0.00      WT1  H
+ATOM   1460  H2  TIP3W 950      -5.732 -12.275  -6.806  1.00  0.00      WT1  H
+ATOM   1461  OH2 TIP3W 951     -12.291 -18.341  -8.874  1.00  0.00      WT1  O
+ATOM   1462  H1  TIP3W 951     -11.994 -18.340  -7.968  1.00  0.00      WT1  H
+ATOM   1463  H2  TIP3W 951     -13.264 -18.181  -8.844  1.00  0.00      WT1  H
+ATOM   1464  OH2 TIP3W 952      -6.578 -14.610 -11.784  1.00  0.00      WT1  O
+ATOM   1465  H1  TIP3W 952      -5.891 -14.705 -12.510  1.00  0.00      WT1  H
+ATOM   1466  H2  TIP3W 952      -7.400 -14.886 -12.252  1.00  0.00      WT1  H
+ATOM   1467  OH2 TIP3W 953      -7.188 -30.855  -4.948  1.00  0.00      WT1  O
+ATOM   1468  H1  TIP3W 953      -6.570 -30.456  -5.628  1.00  0.00      WT1  H
+ATOM   1469  H2  TIP3W 953      -8.012 -30.396  -5.085  1.00  0.00      WT1  H
+ATOM   1470  OH2 TIP3W 954     -19.531 -20.305  19.502  1.00  0.00      WT1  O
+ATOM   1471  H1  TIP3W 954     -19.952 -20.213  20.357  1.00  0.00      WT1  H
+ATOM   1472  H2  TIP3W 954     -19.942 -19.630  18.996  1.00  0.00      WT1  H
+ATOM   1473  OH2 TIP3W 955     -15.528  30.101  10.979  1.00  0.00      WT1  O
+ATOM   1474  H1  TIP3W 955     -14.741  29.845  11.422  1.00  0.00      WT1  H
+ATOM   1475  H2  TIP3W 955     -15.253  30.953  10.564  1.00  0.00      WT1  H
+ATOM   1476  OH2 TIP3W 961     -15.283 -17.045  21.836  1.00  0.00      WT1  O
+ATOM   1477  H1  TIP3W 961     -15.962 -16.595  22.435  1.00  0.00      WT1  H
+ATOM   1478  H2  TIP3W 961     -15.726 -17.812  21.484  1.00  0.00      WT1  H
+ATOM   1479  OH2 TIP3W 962     -10.817 -16.905  22.404  1.00  0.00      WT1  O
+ATOM   1480  H1  TIP3W 962     -10.424 -17.787  22.586  1.00  0.00      WT1  H
+ATOM   1481  H2  TIP3W 962     -10.667 -16.414  23.185  1.00  0.00      WT1  H
+ATOM   1482  OH2 TIP3W 964     -14.756 -12.656 -21.199  1.00  0.00      WT1  O
+ATOM   1483  H1  TIP3W 964     -15.329 -12.537 -21.947  1.00  0.00      WT1  H
+ATOM   1484  H2  TIP3W 964     -14.257 -13.484 -21.309  1.00  0.00      WT1  H
+ATOM   1485  OH2 TIP3W 969     -18.010  27.490 -15.245  1.00  0.00      WT1  O
+ATOM   1486  H1  TIP3W 969     -18.628  27.425 -16.015  1.00  0.00      WT1  H
+ATOM   1487  H2  TIP3W 969     -17.248  27.098 -15.584  1.00  0.00      WT1  H
+ATOM   1488  OH2 TIP3W 970      -8.923  -5.975 -16.665  1.00  0.00      WT1  O
+ATOM   1489  H1  TIP3W 970      -8.735  -6.146 -15.712  1.00  0.00      WT1  H
+ATOM   1490  H2  TIP3W 970      -9.231  -5.032 -16.662  1.00  0.00      WT1  H
+ATOM   1491  OH2 TIP3W 972      -7.559 -21.158 -13.388  1.00  0.00      WT1  O
+ATOM   1492  H1  TIP3W 972      -6.950 -21.454 -14.090  1.00  0.00      WT1  H
+ATOM   1493  H2  TIP3W 972      -7.657 -20.213 -13.649  1.00  0.00      WT1  H
+ATOM   1494  OH2 TIP3W 974     -12.312 -20.959  -2.235  1.00  0.00      WT1  O
+ATOM   1495  H1  TIP3W 974     -11.693 -21.334  -1.540  1.00  0.00      WT1  H
+ATOM   1496  H2  TIP3W 974     -12.242 -21.516  -2.956  1.00  0.00      WT1  H
+ATOM   1497  OH2 TIP3W 975     -11.113 -26.332  -1.492  1.00  0.00      WT1  O
+ATOM   1498  H1  TIP3W 975     -10.540 -26.740  -0.763  1.00  0.00      WT1  H
+ATOM   1499  H2  TIP3W 975     -12.032 -26.468  -1.094  1.00  0.00      WT1  H
+ATOM   1500  OH2 TIP3W 977     -14.268 -17.123   1.956  1.00  0.00      WT1  O
+ATOM   1501  H1  TIP3W 977     -13.596 -17.328   2.542  1.00  0.00      WT1  H
+ATOM   1502  H2  TIP3W 977     -13.850 -16.454   1.370  1.00  0.00      WT1  H
+ATOM   1503  OH2 TIP3W 978     -19.039  -9.841  19.951  1.00  0.00      WT1  O
+ATOM   1504  H1  TIP3W 978     -19.924  -9.797  20.290  1.00  0.00      WT1  H
+ATOM   1505  H2  TIP3W 978     -19.121  -9.703  18.983  1.00  0.00      WT1  H
+ATOM   1506  OH2 TIP3W 985       8.282  -3.673 -20.463  1.00  0.00      WT1  O
+ATOM   1507  H1  TIP3W 985       8.405  -2.985 -21.175  1.00  0.00      WT1  H
+ATOM   1508  H2  TIP3W 985       8.929  -4.364 -20.710  1.00  0.00      WT1  H
+ATOM   1509  OH2 TIP3W 988      -8.674  -5.945 -20.908  1.00  0.00      WT1  O
+ATOM   1510  H1  TIP3W 988      -8.919  -5.019 -20.655  1.00  0.00      WT1  H
+ATOM   1511  H2  TIP3W 988      -9.098  -6.491 -20.194  1.00  0.00      WT1  H
+ATOM   1512  OH2 TIP3W 989     -11.421   0.453 -21.858  1.00  0.00      WT1  O
+ATOM   1513  H1  TIP3W 989     -11.203  -0.372 -22.220  1.00  0.00      WT1  H
+ATOM   1514  H2  TIP3W 989     -11.680   0.262 -20.953  1.00  0.00      WT1  H
+ATOM   1515  OH2 TIP3W 990       1.863   3.993 -15.310  1.00  0.00      WT1  O
+ATOM   1516  H1  TIP3W 990       2.848   4.144 -15.337  1.00  0.00      WT1  H
+ATOM   1517  H2  TIP3W 990       1.556   3.925 -16.252  1.00  0.00      WT1  H
+ATOM   1518  OH2 TIP3W 991      -8.251   2.590  -7.535  1.00  0.00      WT1  O
+ATOM   1519  H1  TIP3W 991      -9.222   2.461  -7.455  1.00  0.00      WT1  H
+ATOM   1520  H2  TIP3W 991      -8.176   2.823  -8.473  1.00  0.00      WT1  H
+ATOM   1521  OH2 TIP3W 992      -1.578 -29.137  -8.021  1.00  0.00      WT1  O
+ATOM   1522  H1  TIP3W 992      -2.196 -28.371  -8.110  1.00  0.00      WT1  H
+ATOM   1523  H2  TIP3W 992      -0.818 -28.815  -8.445  1.00  0.00      WT1  H
+ATOM   1524  OH2 TIP3W 994      -5.276 -19.682   7.123  1.00  0.00      WT1  O
+ATOM   1525  H1  TIP3W 994      -6.105 -19.246   7.397  1.00  0.00      WT1  H
+ATOM   1526  H2  TIP3W 994      -5.529 -20.551   6.745  1.00  0.00      WT1  H
+ATOM   1527  OH2 TIP3W 995     -15.786 -15.748  -6.010  1.00  0.00      WT1  O
+ATOM   1528  H1  TIP3W 995     -15.443 -15.758  -6.867  1.00  0.00      WT1  H
+ATOM   1529  H2  TIP3W 995     -15.477 -14.905  -5.626  1.00  0.00      WT1  H
+ATOM   1530  OH2 TIP3W 996     -16.806 -14.891   0.830  1.00  0.00      WT1  O
+ATOM   1531  H1  TIP3W 996     -17.480 -15.081   0.147  1.00  0.00      WT1  H
+ATOM   1532  H2  TIP3W 996     -16.836 -13.922   0.900  1.00  0.00      WT1  H
+ATOM   1533  OH2 TIP3W1007      -7.983 -14.297 -19.981  1.00  0.00      WT1  O
+ATOM   1534  H1  TIP3W1007      -8.311 -14.752 -19.231  1.00  0.00      WT1  H
+ATOM   1535  H2  TIP3W1007      -8.744 -13.801 -20.316  1.00  0.00      WT1  H
+ATOM   1536  OH2 TIP3W1011     -17.833 -12.268 -17.719  1.00  0.00      WT1  O
+ATOM   1537  H1  TIP3W1011     -17.817 -11.354 -17.348  1.00  0.00      WT1  H
+ATOM   1538  H2  TIP3W1011     -16.923 -12.376 -17.993  1.00  0.00      WT1  H
+ATOM   1539  OH2 TIP3W1012     -13.336 -10.004   5.210  1.00  0.00      WT1  O
+ATOM   1540  H1  TIP3W1012     -14.162  -9.555   5.111  1.00  0.00      WT1  H
+ATOM   1541  H2  TIP3W1012     -13.443 -10.481   6.059  1.00  0.00      WT1  H
+ATOM   1542  OH2 TIP3W1013     -20.971 -15.052  -8.839  1.00  0.00      WT1  O
+ATOM   1543  H1  TIP3W1013     -21.361 -15.927  -8.774  1.00  0.00      WT1  H
+ATOM   1544  H2  TIP3W1013     -21.727 -14.423  -9.143  1.00  0.00      WT1  H
+ATOM   1545  OH2 TIP3W1014     -11.499 -16.620  -3.044  1.00  0.00      WT1  O
+ATOM   1546  H1  TIP3W1014     -11.365 -17.530  -3.496  1.00  0.00      WT1  H
+ATOM   1547  H2  TIP3W1014     -10.650 -16.467  -2.603  1.00  0.00      WT1  H
+ATOM   1548  OH2 TIP3W1017     -12.802 -14.347  -6.755  1.00  0.00      WT1  O
+ATOM   1549  H1  TIP3W1017     -12.010 -14.241  -7.272  1.00  0.00      WT1  H
+ATOM   1550  H2  TIP3W1017     -12.645 -13.823  -5.960  1.00  0.00      WT1  H
+ATOM   1551  OH2 TIP3W1018     -20.217 -12.787 -12.356  1.00  0.00      WT1  O
+ATOM   1552  H1  TIP3W1018     -20.535 -12.982 -11.493  1.00  0.00      WT1  H
+ATOM   1553  H2  TIP3W1018     -19.239 -12.690 -12.271  1.00  0.00      WT1  H
+ATOM   1554  OH2 TIP3W1020     -10.387 -21.053   8.771  1.00  0.00      WT1  O
+ATOM   1555  H1  TIP3W1020     -10.306 -20.137   8.955  1.00  0.00      WT1  H
+ATOM   1556  H2  TIP3W1020     -11.201 -21.053   8.292  1.00  0.00      WT1  H
+ATOM   1557  OH2 TIP3W1022     -15.489 -14.696  17.524  1.00  0.00      WT1  O
+ATOM   1558  H1  TIP3W1022     -15.339 -15.554  17.990  1.00  0.00      WT1  H
+ATOM   1559  H2  TIP3W1022     -16.351 -14.794  17.048  1.00  0.00      WT1  H
+ATOM   1560  OH2 TIP3W1027      -7.428 -17.189 -21.741  1.00  0.00      WT1  O
+ATOM   1561  H1  TIP3W1027      -7.300 -16.284 -22.034  1.00  0.00      WT1  H
+ATOM   1562  H2  TIP3W1027      -8.411 -17.188 -21.607  1.00  0.00      WT1  H
+ATOM   1563  OH2 TIP3W1032     -14.657 -22.806 -18.872  1.00  0.00      WT1  O
+ATOM   1564  H1  TIP3W1032     -15.222 -22.067 -19.282  1.00  0.00      WT1  H
+ATOM   1565  H2  TIP3W1032     -15.268 -23.396 -18.374  1.00  0.00      WT1  H
+ATOM   1566  OH2 TIP3W1033     -12.377  -5.472 -21.221  1.00  0.00      WT1  O
+ATOM   1567  H1  TIP3W1033     -13.189  -5.119 -21.674  1.00  0.00      WT1  H
+ATOM   1568  H2  TIP3W1033     -12.063  -4.735 -20.570  1.00  0.00      WT1  H
+ATOM   1569  OH2 TIP3W1039     -13.527   0.975   8.404  1.00  0.00      WT1  O
+ATOM   1570  H1  TIP3W1039     -13.288   0.141   7.927  1.00  0.00      WT1  H
+ATOM   1571  H2  TIP3W1039     -13.400   0.707   9.329  1.00  0.00      WT1  H
+ATOM   1572  OH2 TIP3W1040     -15.461  -6.399  -6.989  1.00  0.00      WT1  O
+ATOM   1573  H1  TIP3W1040     -15.281  -5.495  -7.200  1.00  0.00      WT1  H
+ATOM   1574  H2  TIP3W1040     -16.301  -6.518  -7.460  1.00  0.00      WT1  H
+ATOM   1575  OH2 TIP3W1042      -8.411 -19.029  18.251  1.00  0.00      WT1  O
+ATOM   1576  H1  TIP3W1042      -8.510 -18.848  17.292  1.00  0.00      WT1  H
+ATOM   1577  H2  TIP3W1042      -7.728 -18.417  18.551  1.00  0.00      WT1  H
+ATOM   1578  OH2 TIP3W1043     -19.802  -6.499  18.377  1.00  0.00      WT1  O
+ATOM   1579  H1  TIP3W1043     -20.059  -6.288  19.296  1.00  0.00      WT1  H
+ATOM   1580  H2  TIP3W1043     -18.856  -6.241  18.310  1.00  0.00      WT1  H
+ATOM   1581  OH2 TIP3W1053     -11.001  -9.286  -3.739  1.00  0.00      WT1  O
+ATOM   1582  H1  TIP3W1053     -10.173  -9.202  -3.212  1.00  0.00      WT1  H
+ATOM   1583  H2  TIP3W1053     -11.770  -9.141  -3.099  1.00  0.00      WT1  H
+ATOM   1584  OH2 TIP3W1055     -14.129  -1.396 -22.334  1.00  0.00      WT1  O
+ATOM   1585  H1  TIP3W1055     -14.342  -0.743 -21.680  1.00  0.00      WT1  H
+ATOM   1586  H2  TIP3W1055     -14.777  -2.102 -22.127  1.00  0.00      WT1  H
+ATOM   1587  OH2 TIP3W1057     -12.663   6.503  -0.681  1.00  0.00      WT1  O
+ATOM   1588  H1  TIP3W1057     -12.831   6.099   0.263  1.00  0.00      WT1  H
+ATOM   1589  H2  TIP3W1057     -13.439   6.310  -1.246  1.00  0.00      WT1  H
+ATOM   1590  OH2 TIP3W1058     -16.337  -4.672  -9.526  1.00  0.00      WT1  O
+ATOM   1591  H1  TIP3W1058     -16.123  -4.049 -10.196  1.00  0.00      WT1  H
+ATOM   1592  H2  TIP3W1058     -15.496  -5.164  -9.346  1.00  0.00      WT1  H
+ATOM   1593  OH2 TIP3W1059      -8.831  -6.613 -13.674  1.00  0.00      WT1  O
+ATOM   1594  H1  TIP3W1059      -9.760  -6.738 -13.427  1.00  0.00      WT1  H
+ATOM   1595  H2  TIP3W1059      -8.438  -6.656 -12.820  1.00  0.00      WT1  H
+ATOM   1596  OH2 TIP3W1060     -11.166 -12.376  11.136  1.00  0.00      WT1  O
+ATOM   1597  H1  TIP3W1060     -11.843 -11.672  11.301  1.00  0.00      WT1  H
+ATOM   1598  H2  TIP3W1060     -11.403 -13.072  11.753  1.00  0.00      WT1  H
+ATOM   1599  OH2 TIP3W1061     -19.190 -12.413  13.309  1.00  0.00      WT1  O
+ATOM   1600  H1  TIP3W1061     -19.232 -13.312  12.947  1.00  0.00      WT1  H
+ATOM   1601  H2  TIP3W1061     -19.061 -11.853  12.428  1.00  0.00      WT1  H
+ATOM   1602  OH2 TIP3W1062      -7.088  -6.096  14.522  1.00  0.00      WT1  O
+ATOM   1603  H1  TIP3W1062      -7.477  -5.261  14.489  1.00  0.00      WT1  H
+ATOM   1604  H2  TIP3W1062      -7.137  -6.432  13.640  1.00  0.00      WT1  H
+ATOM   1605  OH2 TIP3W1063      -8.960  -1.563  12.818  1.00  0.00      WT1  O
+ATOM   1606  H1  TIP3W1063      -9.625  -1.806  13.447  1.00  0.00      WT1  H
+ATOM   1607  H2  TIP3W1063      -8.177  -1.668  13.350  1.00  0.00      WT1  H
+ATOM   1608  OH2 TIP3W1065      -6.251   5.833  15.660  1.00  0.00      WT1  O
+ATOM   1609  H1  TIP3W1065      -6.393   5.000  16.181  1.00  0.00      WT1  H
+ATOM   1610  H2  TIP3W1065      -7.082   6.121  15.319  1.00  0.00      WT1  H
+ATOM   1611  OH2 TIP3W1066     -18.845   0.861   8.326  1.00  0.00      WT1  O
+ATOM   1612  H1  TIP3W1066     -17.889   0.700   8.196  1.00  0.00      WT1  H
+ATOM   1613  H2  TIP3W1066     -18.916   1.513   8.999  1.00  0.00      WT1  H
+ATOM   1614  OH2 TIP3W1072      -8.876  18.712 -11.076  1.00  0.00      WT1  O
+ATOM   1615  H1  TIP3W1072      -8.341  19.482 -10.863  1.00  0.00      WT1  H
+ATOM   1616  H2  TIP3W1072      -9.805  19.060 -10.887  1.00  0.00      WT1  H
+ATOM   1617  OH2 TIP3W1076     -20.066  -1.737 -16.937  1.00  0.00      WT1  O
+ATOM   1618  H1  TIP3W1076     -19.914  -2.656 -16.757  1.00  0.00      WT1  H
+ATOM   1619  H2  TIP3W1076     -20.170  -1.257 -16.049  1.00  0.00      WT1  H
+ATOM   1620  OH2 TIP3W1077     -21.507   9.631 -13.506  1.00  0.00      WT1  O
+ATOM   1621  H1  TIP3W1077     -22.207  10.311 -13.772  1.00  0.00      WT1  H
+ATOM   1622  H2  TIP3W1077     -22.108   8.894 -13.256  1.00  0.00      WT1  H
+ATOM   1623  OH2 TIP3W1078     -11.872  11.514  -0.846  1.00  0.00      WT1  O
+ATOM   1624  H1  TIP3W1078     -11.819  12.470  -0.491  1.00  0.00      WT1  H
+ATOM   1625  H2  TIP3W1078     -12.417  11.585  -1.603  1.00  0.00      WT1  H
+ATOM   1626  OH2 TIP3W1080     -16.606  -4.859   0.277  1.00  0.00      WT1  O
+ATOM   1627  H1  TIP3W1080     -16.309  -4.107  -0.162  1.00  0.00      WT1  H
+ATOM   1628  H2  TIP3W1080     -16.589  -4.663   1.181  1.00  0.00      WT1  H
+ATOM   1629  OH2 TIP3W1081     -14.895   2.518   3.942  1.00  0.00      WT1  O
+ATOM   1630  H1  TIP3W1081     -14.138   2.446   3.305  1.00  0.00      WT1  H
+ATOM   1631  H2  TIP3W1081     -14.396   2.596   4.793  1.00  0.00      WT1  H
+ATOM   1632  OH2 TIP3W1082      -2.762  -8.545  14.694  1.00  0.00      WT1  O
+ATOM   1633  H1  TIP3W1082      -2.188  -9.190  14.190  1.00  0.00      WT1  H
+ATOM   1634  H2  TIP3W1082      -2.063  -8.152  15.236  1.00  0.00      WT1  H
+ATOM   1635  OH2 TIP3W1083       8.251   6.962  19.282  1.00  0.00      WT1  O
+ATOM   1636  H1  TIP3W1083       7.539   7.462  18.851  1.00  0.00      WT1  H
+ATOM   1637  H2  TIP3W1083       8.245   7.373  20.133  1.00  0.00      WT1  H
+ATOM   1638  OH2 TIP3W1085     -14.605  -4.501  16.937  1.00  0.00      WT1  O
+ATOM   1639  H1  TIP3W1085     -14.634  -4.387  15.966  1.00  0.00      WT1  H
+ATOM   1640  H2  TIP3W1085     -15.242  -3.786  17.231  1.00  0.00      WT1  H
+ATOM   1641  OH2 TIP3W1087      -6.838 -15.460  21.767  1.00  0.00      WT1  O
+ATOM   1642  H1  TIP3W1087      -6.970 -14.743  21.110  1.00  0.00      WT1  H
+ATOM   1643  H2  TIP3W1087      -7.416 -15.105  22.493  1.00  0.00      WT1  H
+ATOM   1644  OH2 TIP3W1090      -9.856  -7.868  17.439  1.00  0.00      WT1  O
+ATOM   1645  H1  TIP3W1090      -9.880  -8.845  17.440  1.00  0.00      WT1  H
+ATOM   1646  H2  TIP3W1090      -8.921  -7.718  17.784  1.00  0.00      WT1  H
+ATOM   1647  OH2 TIP3W1096      -2.754  -2.615 -17.674  1.00  0.00      WT1  O
+ATOM   1648  H1  TIP3W1096      -2.313  -2.045 -17.001  1.00  0.00      WT1  H
+ATOM   1649  H2  TIP3W1096      -3.219  -3.224 -17.145  1.00  0.00      WT1  H
+ATOM   1650  OH2 TIP3W1097     -12.851   0.426  11.162  1.00  0.00      WT1  O
+ATOM   1651  H1  TIP3W1097     -11.919   0.554  11.220  1.00  0.00      WT1  H
+ATOM   1652  H2  TIP3W1097     -13.106  -0.113  11.980  1.00  0.00      WT1  H
+ATOM   1653  OH2 TIP3W1098     -19.327  -2.652 -12.716  1.00  0.00      WT1  O
+ATOM   1654  H1  TIP3W1098     -19.209  -2.093 -13.471  1.00  0.00      WT1  H
+ATOM   1655  H2  TIP3W1098     -20.088  -3.183 -13.051  1.00  0.00      WT1  H
+ATOM   1656  OH2 TIP3W1099      -9.737   2.968   3.459  1.00  0.00      WT1  O
+ATOM   1657  H1  TIP3W1099      -9.010   2.460   3.156  1.00  0.00      WT1  H
+ATOM   1658  H2  TIP3W1099     -10.343   2.301   3.810  1.00  0.00      WT1  H
+ATOM   1659  OH2 TIP3W1100     -15.848  -8.695   2.984  1.00  0.00      WT1  O
+ATOM   1660  H1  TIP3W1100     -15.503  -8.187   2.247  1.00  0.00      WT1  H
+ATOM   1661  H2  TIP3W1100     -16.679  -9.026   2.649  1.00  0.00      WT1  H
+ATOM   1662  OH2 TIP3W1101     -10.757   5.191  -1.885  1.00  0.00      WT1  O
+ATOM   1663  H1  TIP3W1101     -11.389   5.222  -1.120  1.00  0.00      WT1  H
+ATOM   1664  H2  TIP3W1101     -10.972   5.992  -2.354  1.00  0.00      WT1  H
+ATOM   1665  OH2 TIP3W1102     -14.892  -7.633  20.671  1.00  0.00      WT1  O
+ATOM   1666  H1  TIP3W1102     -15.724  -7.996  20.944  1.00  0.00      WT1  H
+ATOM   1667  H2  TIP3W1102     -15.033  -6.725  20.818  1.00  0.00      WT1  H
+ATOM   1668  OH2 TIP3W1103     -12.994  -1.752  16.223  1.00  0.00      WT1  O
+ATOM   1669  H1  TIP3W1103     -12.244  -1.755  16.830  1.00  0.00      WT1  H
+ATOM   1670  H2  TIP3W1103     -13.415  -2.557  16.477  1.00  0.00      WT1  H
+ATOM   1671  OH2 TIP3W1104     -21.208  -0.689   7.933  1.00  0.00      WT1  O
+ATOM   1672  H1  TIP3W1104     -20.436  -0.235   8.360  1.00  0.00      WT1  H
+ATOM   1673  H2  TIP3W1104     -21.529  -1.346   8.580  1.00  0.00      WT1  H
+ATOM   1674  OH2 TIP3W1105     -12.706   6.759  11.980  1.00  0.00      WT1  O
+ATOM   1675  H1  TIP3W1105     -13.306   6.439  12.697  1.00  0.00      WT1  H
+ATOM   1676  H2  TIP3W1105     -11.852   6.690  12.383  1.00  0.00      WT1  H
+ATOM   1677  OH2 TIP3W1107     -15.703  -5.580  11.938  1.00  0.00      WT1  O
+ATOM   1678  H1  TIP3W1107     -15.921  -5.906  11.004  1.00  0.00      WT1  H
+ATOM   1679  H2  TIP3W1107     -16.576  -5.687  12.395  1.00  0.00      WT1  H
+ATOM   1680  OH2 TIP3W1112     -15.883  -5.814 -18.346  1.00  0.00      WT1  O
+ATOM   1681  H1  TIP3W1112     -15.179  -5.200 -18.433  1.00  0.00      WT1  H
+ATOM   1682  H2  TIP3W1112     -15.870  -6.339 -19.181  1.00  0.00      WT1  H
+ATOM   1683  OH2 TIP3W1113       2.761  10.981 -10.224  1.00  0.00      WT1  O
+ATOM   1684  H1  TIP3W1113       3.162  10.075 -10.243  1.00  0.00      WT1  H
+ATOM   1685  H2  TIP3W1113       1.853  10.723 -10.305  1.00  0.00      WT1  H
+ATOM   1686  OH2 TIP3W1115      -1.215 -14.522 -17.319  1.00  0.00      WT1  O
+ATOM   1687  H1  TIP3W1115      -1.855 -15.217 -16.993  1.00  0.00      WT1  H
+ATOM   1688  H2  TIP3W1115      -0.429 -14.636 -16.815  1.00  0.00      WT1  H
+ATOM   1689  OH2 TIP3W1116      -5.190   7.913   4.724  1.00  0.00      WT1  O
+ATOM   1690  H1  TIP3W1116      -5.158   8.608   5.360  1.00  0.00      WT1  H
+ATOM   1691  H2  TIP3W1116      -4.303   7.625   4.712  1.00  0.00      WT1  H
+ATOM   1692  OH2 TIP3W1117      -1.534 -17.917 -18.902  1.00  0.00      WT1  O
+ATOM   1693  H1  TIP3W1117      -1.922 -18.382 -18.185  1.00  0.00      WT1  H
+ATOM   1694  H2  TIP3W1117      -0.795 -17.401 -18.447  1.00  0.00      WT1  H
+ATOM   1695  OH2 TIP3W1118     -11.521  -3.591   1.334  1.00  0.00      WT1  O
+ATOM   1696  H1  TIP3W1118     -12.273  -3.882   1.807  1.00  0.00      WT1  H
+ATOM   1697  H2  TIP3W1118     -10.866  -4.328   1.409  1.00  0.00      WT1  H
+ATOM   1698  OH2 TIP3W1120     -14.479  -3.050   1.985  1.00  0.00      WT1  O
+ATOM   1699  H1  TIP3W1120     -15.005  -2.678   2.701  1.00  0.00      WT1  H
+ATOM   1700  H2  TIP3W1120     -14.158  -3.993   2.352  1.00  0.00      WT1  H
+ATOM   1701  OH2 TIP3W1121     -11.512   4.815   4.073  1.00  0.00      WT1  O
+ATOM   1702  H1  TIP3W1121     -11.355   5.142   5.027  1.00  0.00      WT1  H
+ATOM   1703  H2  TIP3W1121     -10.833   4.044   3.878  1.00  0.00      WT1  H
+ATOM   1704  OH2 TIP3W1123     -12.540   1.988  16.267  1.00  0.00      WT1  O
+ATOM   1705  H1  TIP3W1123     -13.231   2.425  16.804  1.00  0.00      WT1  H
+ATOM   1706  H2  TIP3W1123     -12.274   1.275  16.871  1.00  0.00      WT1  H
+ATOM   1707  OH2 TIP3W1125     -20.031  12.833  16.454  1.00  0.00      WT1  O
+ATOM   1708  H1  TIP3W1125     -19.709  13.340  17.259  1.00  0.00      WT1  H
+ATOM   1709  H2  TIP3W1125     -20.946  12.489  16.709  1.00  0.00      WT1  H
+ATOM   1710  OH2 TIP3W1128      -0.299   7.612  14.279  1.00  0.00      WT1  O
+ATOM   1711  H1  TIP3W1128       0.197   8.414  14.360  1.00  0.00      WT1  H
+ATOM   1712  H2  TIP3W1128      -0.509   7.420  15.163  1.00  0.00      WT1  H
+ATOM   1713  OH2 TIP3W1134      -1.628  10.308 -19.597  1.00  0.00      WT1  O
+ATOM   1714  H1  TIP3W1134      -1.425  11.264 -19.843  1.00  0.00      WT1  H
+ATOM   1715  H2  TIP3W1134      -2.602  10.352 -19.666  1.00  0.00      WT1  H
+ATOM   1716  OH2 TIP3W1135     -12.327  16.796 -11.617  1.00  0.00      WT1  O
+ATOM   1717  H1  TIP3W1135     -11.976  17.382 -12.343  1.00  0.00      WT1  H
+ATOM   1718  H2  TIP3W1135     -11.565  16.186 -11.482  1.00  0.00      WT1  H
+ATOM   1719  OH2 TIP3W1137      22.306  -2.653  -9.507  1.00  0.00      WT1  O
+ATOM   1720  H1  TIP3W1137      21.939  -1.896  -8.981  1.00  0.00      WT1  H
+ATOM   1721  H2  TIP3W1137      22.405  -3.438  -8.882  1.00  0.00      WT1  H
+ATOM   1722  OH2 TIP3W1139     -14.768  14.936  -8.759  1.00  0.00      WT1  O
+ATOM   1723  H1  TIP3W1139     -15.324  15.692  -8.681  1.00  0.00      WT1  H
+ATOM   1724  H2  TIP3W1139     -14.138  15.090  -8.013  1.00  0.00      WT1  H
+ATOM   1725  OH2 TIP3W1140     -12.408   9.931 -10.563  1.00  0.00      WT1  O
+ATOM   1726  H1  TIP3W1140     -12.971   9.644  -9.810  1.00  0.00      WT1  H
+ATOM   1727  H2  TIP3W1140     -12.936   9.545 -11.317  1.00  0.00      WT1  H
+ATOM   1728  OH2 TIP3W1143     -15.322   8.285   6.724  1.00  0.00      WT1  O
+ATOM   1729  H1  TIP3W1143     -14.428   7.995   6.438  1.00  0.00      WT1  H
+ATOM   1730  H2  TIP3W1143     -15.714   8.721   5.962  1.00  0.00      WT1  H
+ATOM   1731  OH2 TIP3W1144     -12.308  12.023   9.858  1.00  0.00      WT1  O
+ATOM   1732  H1  TIP3W1144     -11.812  11.190   9.602  1.00  0.00      WT1  H
+ATOM   1733  H2  TIP3W1144     -13.185  11.943   9.326  1.00  0.00      WT1  H
+ATOM   1734  OH2 TIP3W1145       0.057  -2.456   9.371  1.00  0.00      WT1  O
+ATOM   1735  H1  TIP3W1145      -0.787  -2.914   9.320  1.00  0.00      WT1  H
+ATOM   1736  H2  TIP3W1145       0.639  -3.241   9.634  1.00  0.00      WT1  H
+ATOM   1737  OH2 TIP3W1147      -8.442  -4.695  12.123  1.00  0.00      WT1  O
+ATOM   1738  H1  TIP3W1147      -9.073  -4.764  12.868  1.00  0.00      WT1  H
+ATOM   1739  H2  TIP3W1147      -8.647  -5.396  11.533  1.00  0.00      WT1  H
+ATOM   1740  OH2 TIP3W1148     -15.496  -9.794  14.420  1.00  0.00      WT1  O
+ATOM   1741  H1  TIP3W1148     -16.480  -9.972  14.438  1.00  0.00      WT1  H
+ATOM   1742  H2  TIP3W1148     -15.186 -10.416  15.113  1.00  0.00      WT1  H
+ATOM   1743  OH2 TIP3W1150      -1.698   9.835  17.348  1.00  0.00      WT1  O
+ATOM   1744  H1  TIP3W1150      -1.071  10.205  16.650  1.00  0.00      WT1  H
+ATOM   1745  H2  TIP3W1150      -1.054   9.411  17.965  1.00  0.00      WT1  H
+ATOM   1746  OH2 TIP3W1155     -14.763  18.023 -20.869  1.00  0.00      WT1  O
+ATOM   1747  H1  TIP3W1155     -14.823  18.000 -19.891  1.00  0.00      WT1  H
+ATOM   1748  H2  TIP3W1155     -14.937  18.946 -21.079  1.00  0.00      WT1  H
+ATOM   1749  OH2 TIP3W1157     -14.338  22.057  -6.675  1.00  0.00      WT1  O
+ATOM   1750  H1  TIP3W1157     -15.158  21.982  -7.300  1.00  0.00      WT1  H
+ATOM   1751  H2  TIP3W1157     -14.484  22.961  -6.333  1.00  0.00      WT1  H
+ATOM   1752  OH2 TIP3W1158     -15.475   4.644  -6.714  1.00  0.00      WT1  O
+ATOM   1753  H1  TIP3W1158     -16.327   4.326  -6.443  1.00  0.00      WT1  H
+ATOM   1754  H2  TIP3W1158     -15.389   5.553  -6.426  1.00  0.00      WT1  H
+ATOM   1755  OH2 TIP3W1160      -9.567  16.694  -9.241  1.00  0.00      WT1  O
+ATOM   1756  H1  TIP3W1160      -9.051  17.152  -9.901  1.00  0.00      WT1  H
+ATOM   1757  H2  TIP3W1160      -9.155  16.773  -8.361  1.00  0.00      WT1  H
+ATOM   1758  OH2 TIP3W1161     -12.248  28.321   5.066  1.00  0.00      WT1  O
+ATOM   1759  H1  TIP3W1161     -12.713  29.119   4.828  1.00  0.00      WT1  H
+ATOM   1760  H2  TIP3W1161     -12.841  28.053   5.791  1.00  0.00      WT1  H
+ATOM   1761  OH2 TIP3W1162      -3.064  18.027 -13.589  1.00  0.00      WT1  O
+ATOM   1762  H1  TIP3W1162      -2.319  18.578 -13.922  1.00  0.00      WT1  H
+ATOM   1763  H2  TIP3W1162      -3.087  18.189 -12.621  1.00  0.00      WT1  H
+ATOM   1764  OH2 TIP3W1163     -19.259  15.017  -4.082  1.00  0.00      WT1  O
+ATOM   1765  H1  TIP3W1163     -19.569  15.860  -3.759  1.00  0.00      WT1  H
+ATOM   1766  H2  TIP3W1163     -18.341  14.978  -3.908  1.00  0.00      WT1  H
+ATOM   1767  OH2 TIP3W1164      -6.806 -11.333  11.712  1.00  0.00      WT1  O
+ATOM   1768  H1  TIP3W1164      -6.907 -11.545  12.603  1.00  0.00      WT1  H
+ATOM   1769  H2  TIP3W1164      -5.836 -11.098  11.597  1.00  0.00      WT1  H
+ATOM   1770  OH2 TIP3W1166      -4.147  16.241  13.149  1.00  0.00      WT1  O
+ATOM   1771  H1  TIP3W1166      -4.368  15.319  13.146  1.00  0.00      WT1  H
+ATOM   1772  H2  TIP3W1166      -4.353  16.597  14.073  1.00  0.00      WT1  H
+ATOM   1773  OH2 TIP3W1167     -17.326   5.526  17.742  1.00  0.00      WT1  O
+ATOM   1774  H1  TIP3W1167     -16.809   6.280  17.473  1.00  0.00      WT1  H
+ATOM   1775  H2  TIP3W1167     -16.988   4.807  17.202  1.00  0.00      WT1  H
+ATOM   1776  OH2 TIP3W1168     -18.051   2.296  21.552  1.00  0.00      WT1  O
+ATOM   1777  H1  TIP3W1168     -17.576   1.954  20.774  1.00  0.00      WT1  H
+ATOM   1778  H2  TIP3W1168     -18.863   2.674  21.155  1.00  0.00      WT1  H
+ATOM   1779  OH2 TIP3W1177       2.384  14.038 -11.038  1.00  0.00      WT1  O
+ATOM   1780  H1  TIP3W1177       2.124  14.387 -10.230  1.00  0.00      WT1  H
+ATOM   1781  H2  TIP3W1177       2.232  13.044 -10.931  1.00  0.00      WT1  H
+ATOM   1782  OH2 TIP3W1178     -14.353   6.365 -19.858  1.00  0.00      WT1  O
+ATOM   1783  H1  TIP3W1178     -13.787   5.868 -19.307  1.00  0.00      WT1  H
+ATOM   1784  H2  TIP3W1178     -14.668   7.064 -19.238  1.00  0.00      WT1  H
+ATOM   1785  OH2 TIP3W1179     -13.698   9.795 -14.832  1.00  0.00      WT1  O
+ATOM   1786  H1  TIP3W1179     -13.691  10.258 -15.740  1.00  0.00      WT1  H
+ATOM   1787  H2  TIP3W1179     -13.030  10.344 -14.395  1.00  0.00      WT1  H
+ATOM   1788  OH2 TIP3W1180     -14.454  13.142 -13.506  1.00  0.00      WT1  O
+ATOM   1789  H1  TIP3W1180     -15.307  13.318 -13.949  1.00  0.00      WT1  H
+ATOM   1790  H2  TIP3W1180     -14.383  13.873 -12.861  1.00  0.00      WT1  H
+ATOM   1791  OH2 TIP3W1181     -13.548  12.014  -6.948  1.00  0.00      WT1  O
+ATOM   1792  H1  TIP3W1181     -12.736  12.483  -6.937  1.00  0.00      WT1  H
+ATOM   1793  H2  TIP3W1181     -13.168  11.207  -7.298  1.00  0.00      WT1  H
+ATOM   1794  OH2 TIP3W1182     -18.252   6.671   5.772  1.00  0.00      WT1  O
+ATOM   1795  H1  TIP3W1182     -17.481   6.757   5.273  1.00  0.00      WT1  H
+ATOM   1796  H2  TIP3W1182     -18.666   5.894   5.386  1.00  0.00      WT1  H
+ATOM   1797  OH2 TIP3W1183     -16.435   3.717 -12.037  1.00  0.00      WT1  O
+ATOM   1798  H1  TIP3W1183     -16.334   4.144 -11.161  1.00  0.00      WT1  H
+ATOM   1799  H2  TIP3W1183     -15.949   4.289 -12.683  1.00  0.00      WT1  H
+ATOM   1800  OH2 TIP3W1184     -15.713  22.959  16.553  1.00  0.00      WT1  O
+ATOM   1801  H1  TIP3W1184     -15.024  22.320  16.238  1.00  0.00      WT1  H
+ATOM   1802  H2  TIP3W1184     -15.380  23.798  16.396  1.00  0.00      WT1  H
+ATOM   1803  OH2 TIP3W1186     -16.642  -2.402  14.361  1.00  0.00      WT1  O
+ATOM   1804  H1  TIP3W1186     -17.151  -2.686  15.118  1.00  0.00      WT1  H
+ATOM   1805  H2  TIP3W1186     -16.087  -3.144  14.128  1.00  0.00      WT1  H
+ATOM   1806  OH2 TIP3W1187      -0.303   6.905  17.034  1.00  0.00      WT1  O
+ATOM   1807  H1  TIP3W1187      -0.045   6.022  17.352  1.00  0.00      WT1  H
+ATOM   1808  H2  TIP3W1187      -0.835   7.305  17.746  1.00  0.00      WT1  H
+ATOM   1809  OH2 TIP3W1188     -13.083   7.307   5.463  1.00  0.00      WT1  O
+ATOM   1810  H1  TIP3W1188     -12.596   7.144   4.587  1.00  0.00      WT1  H
+ATOM   1811  H2  TIP3W1188     -12.384   7.584   6.140  1.00  0.00      WT1  H
+ATOM   1812  OH2 TIP3W1194     -17.660   6.284  14.389  1.00  0.00      WT1  O
+ATOM   1813  H1  TIP3W1194     -18.112   7.110  14.694  1.00  0.00      WT1  H
+ATOM   1814  H2  TIP3W1194     -18.375   5.733  14.015  1.00  0.00      WT1  H
+ATOM   1815  OH2 TIP3W1197     -10.693   1.099 -12.753  1.00  0.00      WT1  O
+ATOM   1816  H1  TIP3W1197     -11.487   1.220 -12.284  1.00  0.00      WT1  H
+ATOM   1817  H2  TIP3W1197     -10.234   1.962 -12.743  1.00  0.00      WT1  H
+ATOM   1818  OH2 TIP3W1200     -15.950   6.101 -13.887  1.00  0.00      WT1  O
+ATOM   1819  H1  TIP3W1200     -16.620   5.776 -14.371  1.00  0.00      WT1  H
+ATOM   1820  H2  TIP3W1200     -16.248   6.946 -13.439  1.00  0.00      WT1  H
+ATOM   1821  OH2 TIP3W1201     -17.245  -2.449 -11.011  1.00  0.00      WT1  O
+ATOM   1822  H1  TIP3W1201     -18.075  -2.601 -11.461  1.00  0.00      WT1  H
+ATOM   1823  H2  TIP3W1201     -16.829  -1.767 -11.578  1.00  0.00      WT1  H
+ATOM   1824  OH2 TIP3W1204     -17.678   8.771   1.455  1.00  0.00      WT1  O
+ATOM   1825  H1  TIP3W1204     -17.254   7.928   1.715  1.00  0.00      WT1  H
+ATOM   1826  H2  TIP3W1204     -18.356   8.522   0.788  1.00  0.00      WT1  H
+ATOM   1827  OH2 TIP3W1206     -16.754  12.109   0.644  1.00  0.00      WT1  O
+ATOM   1828  H1  TIP3W1206     -16.305  11.314   0.440  1.00  0.00      WT1  H
+ATOM   1829  H2  TIP3W1206     -17.588  11.828   0.975  1.00  0.00      WT1  H
+ATOM   1830  OH2 TIP3W1207     -21.563  22.803   3.577  1.00  0.00      WT1  O
+ATOM   1831  H1  TIP3W1207     -21.554  23.531   2.998  1.00  0.00      WT1  H
+ATOM   1832  H2  TIP3W1207     -20.821  22.239   3.308  1.00  0.00      WT1  H
+ATOM   1833  OH2 TIP3W1211     -14.948   9.095   9.944  1.00  0.00      WT1  O
+ATOM   1834  H1  TIP3W1211     -14.626   8.269   9.533  1.00  0.00      WT1  H
+ATOM   1835  H2  TIP3W1211     -15.085   8.857  10.844  1.00  0.00      WT1  H
+ATOM   1836  OH2 TIP3W1212     -10.614  17.288   8.068  1.00  0.00      WT1  O
+ATOM   1837  H1  TIP3W1212     -10.704  16.317   8.083  1.00  0.00      WT1  H
+ATOM   1838  H2  TIP3W1212     -10.017  17.533   7.362  1.00  0.00      WT1  H
+ATOM   1839  OH2 TIP3W1214     -11.330  12.538  17.289  1.00  0.00      WT1  O
+ATOM   1840  H1  TIP3W1214     -12.065  12.383  16.698  1.00  0.00      WT1  H
+ATOM   1841  H2  TIP3W1214     -11.186  11.679  17.705  1.00  0.00      WT1  H
+ATOM   1842  OH2 TIP3W1215     -10.136   9.936  18.213  1.00  0.00      WT1  O
+ATOM   1843  H1  TIP3W1215      -9.533   9.392  17.653  1.00  0.00      WT1  H
+ATOM   1844  H2  TIP3W1215      -9.603  10.142  18.959  1.00  0.00      WT1  H
+ATOM   1845  OH2 TIP3W1217     -18.210  11.687  11.912  1.00  0.00      WT1  O
+ATOM   1846  H1  TIP3W1217     -17.962  10.976  12.486  1.00  0.00      WT1  H
+ATOM   1847  H2  TIP3W1217     -18.872  12.122  12.470  1.00  0.00      WT1  H
+ATOM   1848  OH2 TIP3W1219     -13.570  24.378 -12.348  1.00  0.00      WT1  O
+ATOM   1849  H1  TIP3W1219     -14.292  24.392 -11.673  1.00  0.00      WT1  H
+ATOM   1850  H2  TIP3W1219     -12.946  25.048 -12.034  1.00  0.00      WT1  H
+ATOM   1851  OH2 TIP3W1220      -7.304  21.284 -21.235  1.00  0.00      WT1  O
+ATOM   1852  H1  TIP3W1220      -7.264  20.926 -22.173  1.00  0.00      WT1  H
+ATOM   1853  H2  TIP3W1220      -7.817  20.670 -20.765  1.00  0.00      WT1  H
+ATOM   1854  OH2 TIP3W1222     -11.130  13.459  -6.899  1.00  0.00      WT1  O
+ATOM   1855  H1  TIP3W1222     -11.284  14.437  -6.927  1.00  0.00      WT1  H
+ATOM   1856  H2  TIP3W1222     -10.323  13.383  -6.371  1.00  0.00      WT1  H
+ATOM   1857  OH2 TIP3W1223      -6.865  11.604 -19.009  1.00  0.00      WT1  O
+ATOM   1858  H1  TIP3W1223      -6.274  12.302 -18.639  1.00  0.00      WT1  H
+ATOM   1859  H2  TIP3W1223      -7.036  12.012 -19.860  1.00  0.00      WT1  H
+ATOM   1860  OH2 TIP3W1224      -4.854  13.369  -9.951  1.00  0.00      WT1  O
+ATOM   1861  H1  TIP3W1224      -4.026  13.348 -10.449  1.00  0.00      WT1  H
+ATOM   1862  H2  TIP3W1224      -5.561  13.507 -10.556  1.00  0.00      WT1  H
+ATOM   1863  OH2 TIP3W1225     -14.098  27.867  -4.426  1.00  0.00      WT1  O
+ATOM   1864  H1  TIP3W1225     -14.301  27.247  -5.088  1.00  0.00      WT1  H
+ATOM   1865  H2  TIP3W1225     -14.330  27.412  -3.533  1.00  0.00      WT1  H
+ATOM   1866  OH2 TIP3W1226     -12.022  26.375  -9.269  1.00  0.00      WT1  O
+ATOM   1867  H1  TIP3W1226     -11.882  25.667  -8.656  1.00  0.00      WT1  H
+ATOM   1868  H2  TIP3W1226     -11.770  25.950 -10.114  1.00  0.00      WT1  H
+ATOM   1869  OH2 TIP3W1229      -4.115  22.013   9.844  1.00  0.00      WT1  O
+ATOM   1870  H1  TIP3W1229      -3.884  22.523   9.059  1.00  0.00      WT1  H
+ATOM   1871  H2  TIP3W1229      -4.770  22.621  10.241  1.00  0.00      WT1  H
+ATOM   1872  OH2 TIP3W1230     -14.914  16.652  16.703  1.00  0.00      WT1  O
+ATOM   1873  H1  TIP3W1230     -15.812  16.326  16.553  1.00  0.00      WT1  H
+ATOM   1874  H2  TIP3W1230     -14.909  17.093  17.576  1.00  0.00      WT1  H
+ATOM   1875  OH2 TIP3W1234     -10.165   5.651  20.848  1.00  0.00      WT1  O
+ATOM   1876  H1  TIP3W1234     -10.598   4.940  20.312  1.00  0.00      WT1  H
+ATOM   1877  H2  TIP3W1234     -10.743   5.541  21.684  1.00  0.00      WT1  H
+ATOM   1878  OH2 TIP3W1240     -19.134  30.642 -10.832  1.00  0.00      WT1  O
+ATOM   1879  H1  TIP3W1240     -19.485  30.326 -11.652  1.00  0.00      WT1  H
+ATOM   1880  H2  TIP3W1240     -19.869  31.139 -10.447  1.00  0.00      WT1  H
+ATOM   1881  OH2 TIP3W1242      -6.348  17.945 -19.513  1.00  0.00      WT1  O
+ATOM   1882  H1  TIP3W1242      -7.066  18.373 -19.988  1.00  0.00      WT1  H
+ATOM   1883  H2  TIP3W1242      -6.153  18.585 -18.808  1.00  0.00      WT1  H
+ATOM   1884  OH2 TIP3W1244      -7.188  28.012  -1.321  1.00  0.00      WT1  O
+ATOM   1885  H1  TIP3W1244      -7.854  27.305  -1.140  1.00  0.00      WT1  H
+ATOM   1886  H2  TIP3W1244      -6.367  27.700  -0.890  1.00  0.00      WT1  H
+ATOM   1887  OH2 TIP3W1247     -16.345  30.774  -4.240  1.00  0.00      WT1  O
+ATOM   1888  H1  TIP3W1247     -15.684  31.487  -4.415  1.00  0.00      WT1  H
+ATOM   1889  H2  TIP3W1247     -17.264  31.219  -4.281  1.00  0.00      WT1  H
+ATOM   1890  OH2 TIP3W1248     -16.652  14.955  -0.295  1.00  0.00      WT1  O
+ATOM   1891  H1  TIP3W1248     -17.314  15.311   0.188  1.00  0.00      WT1  H
+ATOM   1892  H2  TIP3W1248     -16.583  14.003  -0.065  1.00  0.00      WT1  H
+ATOM   1893  OH2 TIP3W1249     -17.041  19.830  11.509  1.00  0.00      WT1  O
+ATOM   1894  H1  TIP3W1249     -16.675  19.547  12.381  1.00  0.00      WT1  H
+ATOM   1895  H2  TIP3W1249     -16.590  19.130  10.993  1.00  0.00      WT1  H
+ATOM   1896  OH2 TIP3W1251      -5.973  25.405  20.901  1.00  0.00      WT1  O
+ATOM   1897  H1  TIP3W1251      -6.942  25.378  20.983  1.00  0.00      WT1  H
+ATOM   1898  H2  TIP3W1251      -5.807  25.747  19.994  1.00  0.00      WT1  H
+ATOM   1899  OH2 TIP3W1256     -15.927  31.637  14.563  1.00  0.00      WT1  O
+ATOM   1900  H1  TIP3W1256     -16.675  31.103  14.177  1.00  0.00      WT1  H
+ATOM   1901  H2  TIP3W1256     -15.261  31.516  13.888  1.00  0.00      WT1  H
+ATOM   1902  OH2 TIP3W1258     -20.510  28.468 -20.046  1.00  0.00      WT1  O
+ATOM   1903  H1  TIP3W1258     -21.465  28.590 -20.348  1.00  0.00      WT1  H
+ATOM   1904  H2  TIP3W1258     -19.974  28.223 -20.870  1.00  0.00      WT1  H
+ATOM   1905  OH2 TIP3W1263      -4.842  15.739 -11.739  1.00  0.00      WT1  O
+ATOM   1906  H1  TIP3W1263      -5.497  16.443 -11.711  1.00  0.00      WT1  H
+ATOM   1907  H2  TIP3W1263      -4.346  15.768 -10.881  1.00  0.00      WT1  H
+ATOM   1908  OH2 TIP3W1265     -15.933  21.156 -14.653  1.00  0.00      WT1  O
+ATOM   1909  H1  TIP3W1265     -16.345  21.016 -13.794  1.00  0.00      WT1  H
+ATOM   1910  H2  TIP3W1265     -15.089  21.632 -14.436  1.00  0.00      WT1  H
+ATOM   1911  OH2 TIP3W1266     -14.987  24.790  -5.316  1.00  0.00      WT1  O
+ATOM   1912  H1  TIP3W1266     -15.752  24.864  -4.753  1.00  0.00      WT1  H
+ATOM   1913  H2  TIP3W1266     -15.145  25.371  -6.026  1.00  0.00      WT1  H
+ATOM   1914  OH2 TIP3W1267     -11.158  14.460 -18.464  1.00  0.00      WT1  O
+ATOM   1915  H1  TIP3W1267     -10.697  14.276 -17.631  1.00  0.00      WT1  H
+ATOM   1916  H2  TIP3W1267     -10.522  14.231 -19.136  1.00  0.00      WT1  H
+ATOM   1917  OH2 TIP3W1269     -18.935  27.351  -0.777  1.00  0.00      WT1  O
+ATOM   1918  H1  TIP3W1269     -18.867  28.247  -1.070  1.00  0.00      WT1  H
+ATOM   1919  H2  TIP3W1269     -19.226  26.840  -1.571  1.00  0.00      WT1  H
+ATOM   1920  OH2 TIP3W1270     -15.230  24.369   6.592  1.00  0.00      WT1  O
+ATOM   1921  H1  TIP3W1270     -14.968  25.135   6.115  1.00  0.00      WT1  H
+ATOM   1922  H2  TIP3W1270     -15.680  23.783   6.021  1.00  0.00      WT1  H
+ATOM   1923  OH2 TIP3W1272     -13.798 -29.113   1.433  1.00  0.00      WT1  O
+ATOM   1924  H1  TIP3W1272     -14.712 -28.837   1.556  1.00  0.00      WT1  H
+ATOM   1925  H2  TIP3W1272     -13.415 -28.498   0.825  1.00  0.00      WT1  H
+ATOM   1926  OH2 TIP3W1274     -15.147 -31.347  11.566  1.00  0.00      WT1  O
+ATOM   1927  H1  TIP3W1274     -14.729 -30.491  11.320  1.00  0.00      WT1  H
+ATOM   1928  H2  TIP3W1274     -15.138 -31.861  10.782  1.00  0.00      WT1  H
+ATOM   1929  OH2 TIP3W1278     -19.494  15.893  19.403  1.00  0.00      WT1  O
+ATOM   1930  H1  TIP3W1278     -19.007  16.320  20.128  1.00  0.00      WT1  H
+ATOM   1931  H2  TIP3W1278     -20.323  16.361  19.256  1.00  0.00      WT1  H
+ATOM   1932  OH2 TIP3W1281     -19.385  21.222 -14.851  1.00  0.00      WT1  O
+ATOM   1933  H1  TIP3W1281     -19.580  21.886 -14.228  1.00  0.00      WT1  H
+ATOM   1934  H2  TIP3W1281     -19.425  21.675 -15.700  1.00  0.00      WT1  H
+ATOM   1935  OH2 TIP3W1284     -11.389  22.689 -21.203  1.00  0.00      WT1  O
+ATOM   1936  H1  TIP3W1284     -11.841  23.215 -20.580  1.00  0.00      WT1  H
+ATOM   1937  H2  TIP3W1284     -10.673  23.290 -21.504  1.00  0.00      WT1  H
+ATOM   1938  OH2 TIP3W1285     -18.062  24.295 -18.175  1.00  0.00      WT1  O
+ATOM   1939  H1  TIP3W1285     -18.085  24.259 -19.165  1.00  0.00      WT1  H
+ATOM   1940  H2  TIP3W1285     -17.998  25.271 -18.036  1.00  0.00      WT1  H
+ATOM   1941  OH2 TIP3W1287     -17.143  17.117   7.286  1.00  0.00      WT1  O
+ATOM   1942  H1  TIP3W1287     -17.289  16.858   6.368  1.00  0.00      WT1  H
+ATOM   1943  H2  TIP3W1287     -17.873  16.834   7.732  1.00  0.00      WT1  H
+ATOM   1944  OH2 TIP3W1289      -1.432  24.317   5.129  1.00  0.00      WT1  O
+ATOM   1945  H1  TIP3W1289      -0.563  23.952   5.279  1.00  0.00      WT1  H
+ATOM   1946  H2  TIP3W1289      -1.670  23.893   4.298  1.00  0.00      WT1  H
+ATOM   1947  OH2 TIP3W1290     -10.024  29.346   1.027  1.00  0.00      WT1  O
+ATOM   1948  H1  TIP3W1290     -10.758  29.952   1.082  1.00  0.00      WT1  H
+ATOM   1949  H2  TIP3W1290      -9.622  29.652   0.184  1.00  0.00      WT1  H
+ATOM   1950  OH2 TIP3W1291     -15.053  27.850   1.537  1.00  0.00      WT1  O
+ATOM   1951  H1  TIP3W1291     -14.622  27.009   1.598  1.00  0.00      WT1  H
+ATOM   1952  H2  TIP3W1291     -15.894  27.567   1.877  1.00  0.00      WT1  H
+ATOM   1953  OH2 TIP3W1293      -1.638  25.587   7.849  1.00  0.00      WT1  O
+ATOM   1954  H1  TIP3W1293      -1.298  26.327   7.398  1.00  0.00      WT1  H
+ATOM   1955  H2  TIP3W1293      -1.046  24.927   7.612  1.00  0.00      WT1  H
+ATOM   1956  OH2 TIP3W1295     -17.680  16.884  16.187  1.00  0.00      WT1  O
+ATOM   1957  H1  TIP3W1295     -17.191  17.687  16.084  1.00  0.00      WT1  H
+ATOM   1958  H2  TIP3W1295     -17.506  16.415  15.414  1.00  0.00      WT1  H
+ATOM   1959  OH2 TIP3W1297     -13.640 -22.136  20.499  1.00  0.00      WT1  O
+ATOM   1960  H1  TIP3W1297     -14.479 -22.522  20.844  1.00  0.00      WT1  H
+ATOM   1961  H2  TIP3W1297     -13.158 -22.907  20.235  1.00  0.00      WT1  H
+ATOM   1962  OH2 TIP3W1298     -21.734 -28.230  14.559  1.00  0.00      WT1  O
+ATOM   1963  H1  TIP3W1298     -20.862 -28.629  14.799  1.00  0.00      WT1  H
+ATOM   1964  H2  TIP3W1298     -22.354 -28.962  14.691  1.00  0.00      WT1  H
+ATOM   1965  OH2 TIP3W1301     -19.266 -30.968 -19.501  1.00  0.00      WT1  O
+ATOM   1966  H1  TIP3W1301     -19.568 -31.144 -20.399  1.00  0.00      WT1  H
+ATOM   1967  H2  TIP3W1301     -18.368 -30.670 -19.661  1.00  0.00      WT1  H
+ATOM   1968  OH2 TIP3W1303     -20.523  30.429 -15.420  1.00  0.00      WT1  O
+ATOM   1969  H1  TIP3W1303     -19.789  30.054 -14.913  1.00  0.00      WT1  H
+ATOM   1970  H2  TIP3W1303     -20.060  30.818 -16.164  1.00  0.00      WT1  H
+ATOM   1971  OH2 TIP3W1306     -12.886  30.367  -5.365  1.00  0.00      WT1  O
+ATOM   1972  H1  TIP3W1306     -13.290  29.522  -5.234  1.00  0.00      WT1  H
+ATOM   1973  H2  TIP3W1306     -13.229  30.920  -4.606  1.00  0.00      WT1  H
+ATOM   1974  OH2 TIP3W1307      -6.490 -24.002 -12.566  1.00  0.00      WT1  O
+ATOM   1975  H1  TIP3W1307      -6.501 -23.017 -12.479  1.00  0.00      WT1  H
+ATOM   1976  H2  TIP3W1307      -6.509 -24.059 -13.573  1.00  0.00      WT1  H
+ATOM   1977  OH2 TIP3W1308     -14.208  -9.571  -9.120  1.00  0.00      WT1  O
+ATOM   1978  H1  TIP3W1308     -13.459  -9.322  -9.716  1.00  0.00      WT1  H
+ATOM   1979  H2  TIP3W1308     -14.780  -8.755  -9.082  1.00  0.00      WT1  H
+ATOM   1980  OH2 TIP3W1309       1.848 -27.633   9.877  1.00  0.00      WT1  O
+ATOM   1981  H1  TIP3W1309       2.663 -27.652   9.371  1.00  0.00      WT1  H
+ATOM   1982  H2  TIP3W1309       1.711 -28.592  10.019  1.00  0.00      WT1  H
+ATOM   1983  OH2 TIP3W1311     -10.731 -27.885   6.645  1.00  0.00      WT1  O
+ATOM   1984  H1  TIP3W1311     -10.250 -28.683   6.329  1.00  0.00      WT1  H
+ATOM   1985  H2  TIP3W1311     -11.254 -28.171   7.373  1.00  0.00      WT1  H
+ATOM   1986  OH2 TIP3W1312     -17.852  30.506   9.014  1.00  0.00      WT1  O
+ATOM   1987  H1  TIP3W1312     -17.534  30.819   9.912  1.00  0.00      WT1  H
+ATOM   1988  H2  TIP3W1312     -18.441  31.279   8.816  1.00  0.00      WT1  H
+ATOM   1989  OH2 TIP3W1313     -12.160 -12.865   3.870  1.00  0.00      WT1  O
+ATOM   1990  H1  TIP3W1313     -13.118 -13.019   4.141  1.00  0.00      WT1  H
+ATOM   1991  H2  TIP3W1313     -11.933 -13.604   3.235  1.00  0.00      WT1  H
+ATOM   1992  OH2 TIP3W1316     -15.894  27.465   5.256  1.00  0.00      WT1  O
+ATOM   1993  H1  TIP3W1316     -15.837  28.316   4.714  1.00  0.00      WT1  H
+ATOM   1994  H2  TIP3W1316     -15.502  27.628   6.127  1.00  0.00      WT1  H
+ATOM   1995  OH2 TIP3W1317     -13.507 -27.625  19.977  1.00  0.00      WT1  O
+ATOM   1996  H1  TIP3W1317     -12.677 -27.200  19.734  1.00  0.00      WT1  H
+ATOM   1997  H2  TIP3W1317     -13.302 -28.362  20.480  1.00  0.00      WT1  H
+ATOM   1998  OH2 TIP3W1324      -9.304  22.822 -15.181  1.00  0.00      WT1  O
+ATOM   1999  H1  TIP3W1324      -9.142  23.750 -15.437  1.00  0.00      WT1  H
+ATOM   2000  H2  TIP3W1324      -9.493  22.814 -14.181  1.00  0.00      WT1  H
+ATOM   2001  OH2 TIP3W1326      -4.107 -29.318 -21.816  1.00  0.00      WT1  O
+ATOM   2002  H1  TIP3W1326      -5.050 -29.199 -21.620  1.00  0.00      WT1  H
+ATOM   2003  H2  TIP3W1326      -3.984 -30.267 -21.997  1.00  0.00      WT1  H
+ATOM   2004  OH2 TIP3W1327      -7.057 -26.425 -14.675  1.00  0.00      WT1  O
+ATOM   2005  H1  TIP3W1327      -6.188 -26.775 -14.382  1.00  0.00      WT1  H
+ATOM   2006  H2  TIP3W1327      -7.363 -27.074 -15.327  1.00  0.00      WT1  H
+ATOM   2007  OH2 TIP3W1328     -18.047 -29.802 -14.899  1.00  0.00      WT1  O
+ATOM   2008  H1  TIP3W1328     -17.126 -29.705 -15.071  1.00  0.00      WT1  H
+ATOM   2009  H2  TIP3W1328     -18.152 -30.791 -14.831  1.00  0.00      WT1  H
+ATOM   2010  OH2 TIP3W1329      -2.558 -25.327 -14.172  1.00  0.00      WT1  O
+ATOM   2011  H1  TIP3W1329      -1.911 -24.692 -14.112  1.00  0.00      WT1  H
+ATOM   2012  H2  TIP3W1329      -3.201 -24.834 -14.667  1.00  0.00      WT1  H
+ATOM   2013  OH2 TIP3W1330      -0.576 -21.379  -4.747  1.00  0.00      WT1  O
+ATOM   2014  H1  TIP3W1330       0.133 -21.346  -5.493  1.00  0.00      WT1  H
+ATOM   2015  H2  TIP3W1330       0.004 -21.267  -3.974  1.00  0.00      WT1  H
+ATOM   2016  OH2 TIP3W1332      -7.909 -29.619   6.107  1.00  0.00      WT1  O
+ATOM   2017  H1  TIP3W1332      -7.926 -28.777   5.617  1.00  0.00      WT1  H
+ATOM   2018  H2  TIP3W1332      -8.045 -30.205   5.359  1.00  0.00      WT1  H
+ATOM   2019  OH2 TIP3W1333      -4.236 -25.429  -5.579  1.00  0.00      WT1  O
+ATOM   2020  H1  TIP3W1333      -4.171 -25.116  -6.492  1.00  0.00      WT1  H
+ATOM   2021  H2  TIP3W1333      -5.188 -25.248  -5.410  1.00  0.00      WT1  H
+ATOM   2022  OH2 TIP3W1334      -3.914 -24.545  20.416  1.00  0.00      WT1  O
+ATOM   2023  H1  TIP3W1334      -2.976 -24.606  20.255  1.00  0.00      WT1  H
+ATOM   2024  H2  TIP3W1334      -4.360 -24.219  19.630  1.00  0.00      WT1  H
+ATOM   2025  OH2 TIP3W1335     -14.686  25.278  15.085  1.00  0.00      WT1  O
+ATOM   2026  H1  TIP3W1335     -14.243  25.557  15.896  1.00  0.00      WT1  H
+ATOM   2027  H2  TIP3W1335     -14.041  25.113  14.431  1.00  0.00      WT1  H
+ATOM   2028  OH2 TIP3W1336     -19.023  28.151  19.994  1.00  0.00      WT1  O
+ATOM   2029  H1  TIP3W1336     -18.208  28.449  19.492  1.00  0.00      WT1  H
+ATOM   2030  H2  TIP3W1336     -19.617  28.851  19.888  1.00  0.00      WT1  H
+ATOM   2031  OH2 TIP3W1337     -10.995 -23.904  20.007  1.00  0.00      WT1  O
+ATOM   2032  H1  TIP3W1337     -11.253 -24.856  20.070  1.00  0.00      WT1  H
+ATOM   2033  H2  TIP3W1337     -10.120 -23.958  20.340  1.00  0.00      WT1  H
+ATOM   2034  OH2 TIP3W1344     -13.703 -10.826 -17.434  1.00  0.00      WT1  O
+ATOM   2035  H1  TIP3W1344     -13.881 -10.175 -16.748  1.00  0.00      WT1  H
+ATOM   2036  H2  TIP3W1344     -13.229 -10.399 -18.117  1.00  0.00      WT1  H
+ATOM   2037  OH2 TIP3W1346      -3.187 -20.043 -21.214  1.00  0.00      WT1  O
+ATOM   2038  H1  TIP3W1346      -2.871 -20.908 -21.596  1.00  0.00      WT1  H
+ATOM   2039  H2  TIP3W1346      -3.495 -20.348 -20.348  1.00  0.00      WT1  H
+ATOM   2040  OH2 TIP3W1347       1.579 -25.588 -17.419  1.00  0.00      WT1  O
+ATOM   2041  H1  TIP3W1347       1.281 -25.797 -18.321  1.00  0.00      WT1  H
+ATOM   2042  H2  TIP3W1347       0.776 -25.230 -16.943  1.00  0.00      WT1  H
+ATOM   2043  OH2 TIP3W1349      -9.793 -19.043 -11.026  1.00  0.00      WT1  O
+ATOM   2044  H1  TIP3W1349      -9.799 -18.859 -11.971  1.00  0.00      WT1  H
+ATOM   2045  H2  TIP3W1349     -10.591 -18.613 -10.795  1.00  0.00      WT1  H
+ATOM   2046  OH2 TIP3W1352     -15.919 -24.860 -13.548  1.00  0.00      WT1  O
+ATOM   2047  H1  TIP3W1352     -16.483 -25.432 -12.898  1.00  0.00      WT1  H
+ATOM   2048  H2  TIP3W1352     -15.028 -25.115 -13.148  1.00  0.00      WT1  H
+ATOM   2049  OH2 TIP3W1353       0.477  29.601  -5.161  1.00  0.00      WT1  O
+ATOM   2050  H1  TIP3W1353       0.015  30.074  -4.491  1.00  0.00      WT1  H
+ATOM   2051  H2  TIP3W1353      -0.025  29.689  -5.989  1.00  0.00      WT1  H
+ATOM   2052  OH2 TIP3W1354     -22.404  -9.004  -1.833  1.00  0.00      WT1  O
+ATOM   2053  H1  TIP3W1354     -22.285  -8.822  -0.848  1.00  0.00      WT1  H
+ATOM   2054  H2  TIP3W1354     -21.585  -9.540  -1.974  1.00  0.00      WT1  H
+ATOM   2055  OH2 TIP3W1355     -11.239 -16.400  -0.046  1.00  0.00      WT1  O
+ATOM   2056  H1  TIP3W1355     -10.807 -17.281  -0.107  1.00  0.00      WT1  H
+ATOM   2057  H2  TIP3W1355     -12.000 -16.484  -0.613  1.00  0.00      WT1  H
+ATOM   2058  OH2 TIP3W1356     -16.805 -23.437   2.742  1.00  0.00      WT1  O
+ATOM   2059  H1  TIP3W1356     -16.407 -23.230   1.859  1.00  0.00      WT1  H
+ATOM   2060  H2  TIP3W1356     -16.115 -23.974   3.169  1.00  0.00      WT1  H
+ATOM   2061  OH2 TIP3W1357      -9.158 -23.768  17.493  1.00  0.00      WT1  O
+ATOM   2062  H1  TIP3W1357      -9.686 -23.805  16.685  1.00  0.00      WT1  H
+ATOM   2063  H2  TIP3W1357      -9.785 -23.541  18.230  1.00  0.00      WT1  H
+ATOM   2064  OH2 TIP3W1361      -5.329  -2.726  10.482  1.00  0.00      WT1  O
+ATOM   2065  H1  TIP3W1361      -5.388  -1.776  10.172  1.00  0.00      WT1  H
+ATOM   2066  H2  TIP3W1361      -6.234  -2.990  10.190  1.00  0.00      WT1  H
+ATOM   2067  OH2 TIP3W1367     -12.457 -14.922 -16.644  1.00  0.00      WT1  O
+ATOM   2068  H1  TIP3W1367     -13.355 -14.940 -16.274  1.00  0.00      WT1  H
+ATOM   2069  H2  TIP3W1367     -12.478 -15.705 -17.209  1.00  0.00      WT1  H
+ATOM   2070  OH2 TIP3W1368      -0.174 -24.801 -10.529  1.00  0.00      WT1  O
+ATOM   2071  H1  TIP3W1368      -0.734 -24.427  -9.806  1.00  0.00      WT1  H
+ATOM   2072  H2  TIP3W1368      -0.628 -25.638 -10.701  1.00  0.00      WT1  H
+ATOM   2073  OH2 TIP3W1370     -17.932 -26.690 -18.171  1.00  0.00      WT1  O
+ATOM   2074  H1  TIP3W1370     -17.527 -27.281 -18.799  1.00  0.00      WT1  H
+ATOM   2075  H2  TIP3W1370     -17.177 -26.622 -17.560  1.00  0.00      WT1  H
+ATOM   2076  OH2 TIP3W1371     -10.250 -17.502 -13.844  1.00  0.00      WT1  O
+ATOM   2077  H1  TIP3W1371     -10.737 -16.819 -14.311  1.00  0.00      WT1  H
+ATOM   2078  H2  TIP3W1371     -11.018 -18.032 -13.424  1.00  0.00      WT1  H
+ATOM   2079  OH2 TIP3W1372     -17.399 -30.708   1.494  1.00  0.00      WT1  O
+ATOM   2080  H1  TIP3W1372     -17.090 -29.814   1.545  1.00  0.00      WT1  H
+ATOM   2081  H2  TIP3W1372     -18.417 -30.534   1.573  1.00  0.00      WT1  H
+ATOM   2082  OH2 TIP3W1373     -20.965  30.445  -3.713  1.00  0.00      WT1  O
+ATOM   2083  H1  TIP3W1373     -20.688  29.866  -4.439  1.00  0.00      WT1  H
+ATOM   2084  H2  TIP3W1373     -21.897  30.565  -3.933  1.00  0.00      WT1  H
+ATOM   2085  OH2 TIP3W1374     -17.098 -18.152  -9.982  1.00  0.00      WT1  O
+ATOM   2086  H1  TIP3W1374     -16.307 -18.281  -9.485  1.00  0.00      WT1  H
+ATOM   2087  H2  TIP3W1374     -17.722 -18.416  -9.316  1.00  0.00      WT1  H
+ATOM   2088  OH2 TIP3W1376      -9.988 -19.249  -0.013  1.00  0.00      WT1  O
+ATOM   2089  H1  TIP3W1376     -10.417 -19.201   0.875  1.00  0.00      WT1  H
+ATOM   2090  H2  TIP3W1376      -9.070 -19.384   0.269  1.00  0.00      WT1  H
+ATOM   2091  OH2 TIP3W1379     -11.122 -29.606  17.378  1.00  0.00      WT1  O
+ATOM   2092  H1  TIP3W1379     -11.362 -28.684  17.444  1.00  0.00      WT1  H
+ATOM   2093  H2  TIP3W1379     -10.197 -29.574  17.806  1.00  0.00      WT1  H
+ATOM   2094  OH2 TIP3W1380     -16.179 -14.402  20.551  1.00  0.00      WT1  O
+ATOM   2095  H1  TIP3W1380     -15.406 -14.456  20.032  1.00  0.00      WT1  H
+ATOM   2096  H2  TIP3W1380     -16.482 -13.440  20.421  1.00  0.00      WT1  H
+ATOM   2097  OH2 TIP3W1387     -18.900 -24.054 -19.793  1.00  0.00      WT1  O
+ATOM   2098  H1  TIP3W1387     -18.092 -24.477 -20.110  1.00  0.00      WT1  H
+ATOM   2099  H2  TIP3W1387     -19.545 -24.680 -19.997  1.00  0.00      WT1  H
+ATOM   2100  OH2 TIP3W1388      -7.581 -17.881  -4.061  1.00  0.00      WT1  O
+ATOM   2101  H1  TIP3W1388      -6.844 -18.466  -3.956  1.00  0.00      WT1  H
+ATOM   2102  H2  TIP3W1388      -7.840 -17.954  -5.006  1.00  0.00      WT1  H
+ATOM   2103  OH2 TIP3W1389      -7.159 -18.508  -9.776  1.00  0.00      WT1  O
+ATOM   2104  H1  TIP3W1389      -6.988 -17.704  -9.279  1.00  0.00      WT1  H
+ATOM   2105  H2  TIP3W1389      -8.017 -18.375 -10.200  1.00  0.00      WT1  H
+ATOM   2106  OH2 TIP3W1392      -7.469 -16.065  -7.874  1.00  0.00      WT1  O
+ATOM   2107  H1  TIP3W1392      -8.396 -15.749  -7.959  1.00  0.00      WT1  H
+ATOM   2108  H2  TIP3W1392      -6.861 -15.327  -8.244  1.00  0.00      WT1  H
+ATOM   2109  OH2 TIP3W1394      -8.621 -25.077   5.084  1.00  0.00      WT1  O
+ATOM   2110  H1  TIP3W1394      -8.959 -24.205   5.460  1.00  0.00      WT1  H
+ATOM   2111  H2  TIP3W1394      -8.452 -25.699   5.835  1.00  0.00      WT1  H
+ATOM   2112  OH2 TIP3W1395     -18.851 -23.908  17.472  1.00  0.00      WT1  O
+ATOM   2113  H1  TIP3W1395     -19.488 -24.405  16.909  1.00  0.00      WT1  H
+ATOM   2114  H2  TIP3W1395     -19.266 -23.990  18.346  1.00  0.00      WT1  H
+ATOM   2115  OH2 TIP3W1396     -14.122 -11.481   7.449  1.00  0.00      WT1  O
+ATOM   2116  H1  TIP3W1396     -13.867 -11.094   8.304  1.00  0.00      WT1  H
+ATOM   2117  H2  TIP3W1396     -14.109 -12.445   7.616  1.00  0.00      WT1  H
+ATOM   2118  OH2 TIP3W1398      -6.958 -28.519   8.755  1.00  0.00      WT1  O
+ATOM   2119  H1  TIP3W1398      -6.891 -29.004   7.973  1.00  0.00      WT1  H
+ATOM   2120  H2  TIP3W1398      -6.899 -29.180   9.428  1.00  0.00      WT1  H
+ATOM   2121  OH2 TIP3W1401     -21.059 -25.678  16.691  1.00  0.00      WT1  O
+ATOM   2122  H1  TIP3W1401     -20.702 -26.426  16.196  1.00  0.00      WT1  H
+ATOM   2123  H2  TIP3W1401     -21.538 -26.144  17.399  1.00  0.00      WT1  H
+ATOM   2124  OH2 TIP3W1405      -8.791  30.641  21.415  1.00  0.00      WT1  O
+ATOM   2125  H1  TIP3W1405      -7.908  30.315  21.228  1.00  0.00      WT1  H
+ATOM   2126  H2  TIP3W1405      -9.355  30.207  20.727  1.00  0.00      WT1  H
+ATOM   2127  OH2 TIP3W1407      -9.323  -8.894 -15.868  1.00  0.00      WT1  O
+ATOM   2128  H1  TIP3W1407      -8.503  -8.507 -15.505  1.00  0.00      WT1  H
+ATOM   2129  H2  TIP3W1407      -8.917  -9.604 -16.455  1.00  0.00      WT1  H
+ATOM   2130  OH2 TIP3W1408     -18.297  -6.732 -21.719  1.00  0.00      WT1  O
+ATOM   2131  H1  TIP3W1408     -17.572  -7.110 -21.285  1.00  0.00      WT1  H
+ATOM   2132  H2  TIP3W1408     -18.958  -7.380 -21.681  1.00  0.00      WT1  H
+ATOM   2133  OH2 TIP3W1411     -12.556 -20.966 -19.760  1.00  0.00      WT1  O
+ATOM   2134  H1  TIP3W1411     -13.312 -21.580 -19.772  1.00  0.00      WT1  H
+ATOM   2135  H2  TIP3W1411     -12.053 -21.045 -20.533  1.00  0.00      WT1  H
+ATOM   2136  OH2 TIP3W1412     -12.036 -22.863 -11.879  1.00  0.00      WT1  O
+ATOM   2137  H1  TIP3W1412     -12.531 -22.064 -11.798  1.00  0.00      WT1  H
+ATOM   2138  H2  TIP3W1412     -11.126 -22.561 -11.857  1.00  0.00      WT1  H
+ATOM   2139  OH2 TIP3W1413      -5.390 -14.369  -9.417  1.00  0.00      WT1  O
+ATOM   2140  H1  TIP3W1413      -5.094 -15.322  -9.444  1.00  0.00      WT1  H
+ATOM   2141  H2  TIP3W1413      -5.718 -14.325 -10.339  1.00  0.00      WT1  H
+ATOM   2142  OH2 TIP3W1414     -20.581 -14.611  -2.072  1.00  0.00      WT1  O
+ATOM   2143  H1  TIP3W1414     -19.813 -15.082  -1.596  1.00  0.00      WT1  H
+ATOM   2144  H2  TIP3W1414     -20.413 -13.649  -1.929  1.00  0.00      WT1  H
+ATOM   2145  OH2 TIP3W1415      -9.033 -17.167  -1.759  1.00  0.00      WT1  O
+ATOM   2146  H1  TIP3W1415      -8.483 -17.448  -2.468  1.00  0.00      WT1  H
+ATOM   2147  H2  TIP3W1415      -9.164 -17.937  -1.215  1.00  0.00      WT1  H
+ATOM   2148  OH2 TIP3W1416     -14.590 -15.501   5.403  1.00  0.00      WT1  O
+ATOM   2149  H1  TIP3W1416     -15.198 -15.716   4.662  1.00  0.00      WT1  H
+ATOM   2150  H2  TIP3W1416     -14.315 -14.569   5.116  1.00  0.00      WT1  H
+ATOM   2151  OH2 TIP3W1418     -11.130 -30.057  -3.609  1.00  0.00      WT1  O
+ATOM   2152  H1  TIP3W1418     -11.855 -29.476  -3.464  1.00  0.00      WT1  H
+ATOM   2153  H2  TIP3W1418     -11.040 -30.545  -2.793  1.00  0.00      WT1  H
+ATOM   2154  OH2 TIP3W1419      -9.014 -10.732  16.829  1.00  0.00      WT1  O
+ATOM   2155  H1  TIP3W1419      -8.295 -10.239  16.354  1.00  0.00      WT1  H
+ATOM   2156  H2  TIP3W1419      -9.157 -11.589  16.414  1.00  0.00      WT1  H
+ATOM   2157  OH2 TIP3W1421      -6.946  -9.504  15.421  1.00  0.00      WT1  O
+ATOM   2158  H1  TIP3W1421      -6.343  -8.746  15.471  1.00  0.00      WT1  H
+ATOM   2159  H2  TIP3W1421      -6.332 -10.259  15.463  1.00  0.00      WT1  H
+ATOM   2160  OH2 TIP3W1428      -9.518 -29.493 -13.045  1.00  0.00      WT1  O
+ATOM   2161  H1  TIP3W1428      -9.783 -29.934 -13.899  1.00  0.00      WT1  H
+ATOM   2162  H2  TIP3W1428      -8.576 -29.558 -13.082  1.00  0.00      WT1  H
+ATOM   2163  OH2 TIP3W1429     -17.136 -23.340 -17.857  1.00  0.00      WT1  O
+ATOM   2164  H1  TIP3W1429     -17.864 -23.567 -18.483  1.00  0.00      WT1  H
+ATOM   2165  H2  TIP3W1429     -17.647 -23.637 -17.077  1.00  0.00      WT1  H
+ATOM   2166  OH2 TIP3W1430     -12.773  -6.788  -8.464  1.00  0.00      WT1  O
+ATOM   2167  H1  TIP3W1430     -11.930  -6.531  -8.030  1.00  0.00      WT1  H
+ATOM   2168  H2  TIP3W1430     -13.390  -6.262  -7.919  1.00  0.00      WT1  H
+ATOM   2169  OH2 TIP3W1431       6.371 -10.685 -17.691  1.00  0.00      WT1  O
+ATOM   2170  H1  TIP3W1431       5.549 -11.004 -18.131  1.00  0.00      WT1  H
+ATOM   2171  H2  TIP3W1431       6.075  -9.914 -17.119  1.00  0.00      WT1  H
+ATOM   2172  OH2 TIP3W1433     -19.289 -13.636  -5.891  1.00  0.00      WT1  O
+ATOM   2173  H1  TIP3W1433     -18.673 -13.135  -5.369  1.00  0.00      WT1  H
+ATOM   2174  H2  TIP3W1433     -18.970 -13.472  -6.786  1.00  0.00      WT1  H
+ATOM   2175  OH2 TIP3W1435     -15.989 -16.453  -1.731  1.00  0.00      WT1  O
+ATOM   2176  H1  TIP3W1435     -15.429 -17.247  -1.994  1.00  0.00      WT1  H
+ATOM   2177  H2  TIP3W1435     -15.381 -15.956  -1.173  1.00  0.00      WT1  H
+ATOM   2178  OH2 TIP3W1436     -18.202  -6.031  13.015  1.00  0.00      WT1  O
+ATOM   2179  H1  TIP3W1436     -18.076  -6.578  13.813  1.00  0.00      WT1  H
+ATOM   2180  H2  TIP3W1436     -18.842  -5.358  13.262  1.00  0.00      WT1  H
+ATOM   2181  OH2 TIP3W1437      -7.668 -27.397   4.266  1.00  0.00      WT1  O
+ATOM   2182  H1  TIP3W1437      -7.994 -26.473   4.316  1.00  0.00      WT1  H
+ATOM   2183  H2  TIP3W1437      -6.757 -27.332   3.946  1.00  0.00      WT1  H
+ATOM   2184  OH2 TIP3W1439     -16.024  -3.251   5.909  1.00  0.00      WT1  O
+ATOM   2185  H1  TIP3W1439     -15.029  -3.280   6.053  1.00  0.00      WT1  H
+ATOM   2186  H2  TIP3W1439     -16.079  -2.666   5.102  1.00  0.00      WT1  H
+ATOM   2187  OH2 TIP3W1440     -21.143 -28.427  -4.567  1.00  0.00      WT1  O
+ATOM   2188  H1  TIP3W1440     -21.050 -29.357  -4.947  1.00  0.00      WT1  H
+ATOM   2189  H2  TIP3W1440     -21.997 -28.125  -4.938  1.00  0.00      WT1  H
+ATOM   2190  OH2 TIP3W1442     -16.338 -18.902   1.038  1.00  0.00      WT1  O
+ATOM   2191  H1  TIP3W1442     -15.529 -18.585   0.677  1.00  0.00      WT1  H
+ATOM   2192  H2  TIP3W1442     -16.335 -18.606   1.938  1.00  0.00      WT1  H
+ATOM   2193  OH2 TIP3W1443     -14.553   0.366  18.704  1.00  0.00      WT1  O
+ATOM   2194  H1  TIP3W1443     -14.528   1.300  18.498  1.00  0.00      WT1  H
+ATOM   2195  H2  TIP3W1443     -14.563  -0.081  17.833  1.00  0.00      WT1  H
+ATOM   2196  OH2 TIP3W1450      -2.331  -6.424 -20.065  1.00  0.00      WT1  O
+ATOM   2197  H1  TIP3W1450      -2.114  -5.996 -19.240  1.00  0.00      WT1  H
+ATOM   2198  H2  TIP3W1450      -2.718  -7.309 -19.868  1.00  0.00      WT1  H
+ATOM   2199  OH2 TIP3W1451     -19.338  -9.531 -19.493  1.00  0.00      WT1  O
+ATOM   2200  H1  TIP3W1451     -19.924 -10.073 -18.946  1.00  0.00      WT1  H
+ATOM   2201  H2  TIP3W1451     -18.480  -9.997 -19.413  1.00  0.00      WT1  H
+ATOM   2202  OH2 TIP3W1453      -4.681  -4.264 -16.746  1.00  0.00      WT1  O
+ATOM   2203  H1  TIP3W1453      -5.412  -3.901 -17.232  1.00  0.00      WT1  H
+ATOM   2204  H2  TIP3W1453      -5.112  -4.935 -16.214  1.00  0.00      WT1  H
+ATOM   2205  OH2 TIP3W1454     -13.643 -12.800 -13.801  1.00  0.00      WT1  O
+ATOM   2206  H1  TIP3W1454     -12.696 -12.741 -14.020  1.00  0.00      WT1  H
+ATOM   2207  H2  TIP3W1454     -14.035 -13.205 -14.608  1.00  0.00      WT1  H
+ATOM   2208  OH2 TIP3W1455     -15.052  -9.094  -1.184  1.00  0.00      WT1  O
+ATOM   2209  H1  TIP3W1455     -15.277  -9.630  -0.456  1.00  0.00      WT1  H
+ATOM   2210  H2  TIP3W1455     -15.889  -9.004  -1.662  1.00  0.00      WT1  H
+ATOM   2211  OH2 TIP3W1456     -15.298 -17.194  18.521  1.00  0.00      WT1  O
+ATOM   2212  H1  TIP3W1456     -14.601 -17.692  18.991  1.00  0.00      WT1  H
+ATOM   2213  H2  TIP3W1456     -16.118 -17.449  18.943  1.00  0.00      WT1  H
+ATOM   2214  OH2 TIP3W1457      -9.246 -18.847  -6.717  1.00  0.00      WT1  O
+ATOM   2215  H1  TIP3W1457      -9.186 -18.839  -7.652  1.00  0.00      WT1  H
+ATOM   2216  H2  TIP3W1457      -9.734 -18.001  -6.561  1.00  0.00      WT1  H
+ATOM   2217  OH2 TIP3W1458     -14.242 -24.562  -2.765  1.00  0.00      WT1  O
+ATOM   2218  H1  TIP3W1458     -14.107 -24.115  -1.958  1.00  0.00      WT1  H
+ATOM   2219  H2  TIP3W1458     -13.484 -24.348  -3.294  1.00  0.00      WT1  H
+ATOM   2220  OH2 TIP3W1459     -17.148  -0.853  -0.375  1.00  0.00      WT1  O
+ATOM   2221  H1  TIP3W1459     -17.963  -0.619   0.141  1.00  0.00      WT1  H
+ATOM   2222  H2  TIP3W1459     -17.575  -1.493  -1.015  1.00  0.00      WT1  H
+ATOM   2223  OH2 TIP3W1460      -0.921  -7.087  16.784  1.00  0.00      WT1  O
+ATOM   2224  H1  TIP3W1460      -1.534  -7.408  17.410  1.00  0.00      WT1  H
+ATOM   2225  H2  TIP3W1460      -0.135  -6.870  17.318  1.00  0.00      WT1  H
+ATOM   2226  OH2 TIP3W1461     -10.274 -23.614  14.907  1.00  0.00      WT1  O
+ATOM   2227  H1  TIP3W1461     -11.071 -23.361  14.345  1.00  0.00      WT1  H
+ATOM   2228  H2  TIP3W1461      -9.672 -23.890  14.193  1.00  0.00      WT1  H
+ATOM   2229  OH2 TIP3W1463     -15.390  -8.497  18.042  1.00  0.00      WT1  O
+ATOM   2230  H1  TIP3W1463     -15.099  -7.923  18.835  1.00  0.00      WT1  H
+ATOM   2231  H2  TIP3W1463     -14.854  -8.185  17.320  1.00  0.00      WT1  H
+ATOM   2232  OH2 TIP3W1464     -12.569 -13.110  22.697  1.00  0.00      WT1  O
+ATOM   2233  H1  TIP3W1464     -12.458 -13.219  21.766  1.00  0.00      WT1  H
+ATOM   2234  H2  TIP3W1464     -13.479 -12.713  22.831  1.00  0.00      WT1  H
+ATOM   2235  OH2 TIP3W1465      -4.301  -1.773  20.348  1.00  0.00      WT1  O
+ATOM   2236  H1  TIP3W1465      -4.027  -1.239  19.673  1.00  0.00      WT1  H
+ATOM   2237  H2  TIP3W1465      -3.546  -1.961  20.901  1.00  0.00      WT1  H
+ATOM   2238  OH2 TIP3W1466     -18.704   0.710 -21.925  1.00  0.00      WT1  O
+ATOM   2239  H1  TIP3W1466     -18.289   1.513 -21.563  1.00  0.00      WT1  H
+ATOM   2240  H2  TIP3W1466     -17.956   0.069 -21.935  1.00  0.00      WT1  H
+ATOM   2241  OH2 TIP3W1471      -0.694 -22.917 -20.240  1.00  0.00      WT1  O
+ATOM   2242  H1  TIP3W1471       0.076 -23.442 -20.187  1.00  0.00      WT1  H
+ATOM   2243  H2  TIP3W1471      -1.307 -23.497 -20.636  1.00  0.00      WT1  H
+ATOM   2244  OH2 TIP3W1474     -15.685 -10.850 -13.868  1.00  0.00      WT1  O
+ATOM   2245  H1  TIP3W1474     -15.176 -11.663 -13.810  1.00  0.00      WT1  H
+ATOM   2246  H2  TIP3W1474     -15.112 -10.330 -14.435  1.00  0.00      WT1  H
+ATOM   2247  OH2 TIP3W1475      -6.325 -10.618  -1.042  1.00  0.00      WT1  O
+ATOM   2248  H1  TIP3W1475      -5.902 -11.534  -1.316  1.00  0.00      WT1  H
+ATOM   2249  H2  TIP3W1475      -5.798 -10.397  -0.321  1.00  0.00      WT1  H
+ATOM   2250  OH2 TIP3W1476     -18.528 -14.201   5.691  1.00  0.00      WT1  O
+ATOM   2251  H1  TIP3W1476     -19.311 -14.807   5.686  1.00  0.00      WT1  H
+ATOM   2252  H2  TIP3W1476     -17.750 -14.754   6.060  1.00  0.00      WT1  H
+ATOM   2253  OH2 TIP3W1477     -18.057   2.160  -1.301  1.00  0.00      WT1  O
+ATOM   2254  H1  TIP3W1477     -18.236   1.396  -1.855  1.00  0.00      WT1  H
+ATOM   2255  H2  TIP3W1477     -18.578   2.912  -1.748  1.00  0.00      WT1  H
+ATOM   2256  OH2 TIP3W1478      -6.508  -4.188  -6.731  1.00  0.00      WT1  O
+ATOM   2257  H1  TIP3W1478      -7.316  -3.801  -7.004  1.00  0.00      WT1  H
+ATOM   2258  H2  TIP3W1478      -6.099  -4.300  -7.613  1.00  0.00      WT1  H
+ATOM   2259  OH2 TIP3W1479     -12.525  -7.181  13.167  1.00  0.00      WT1  O
+ATOM   2260  H1  TIP3W1479     -12.395  -6.322  12.660  1.00  0.00      WT1  H
+ATOM   2261  H2  TIP3W1479     -11.536  -7.410  13.316  1.00  0.00      WT1  H
+ATOM   2262  OH2 TIP3W1480     -20.745  -3.851  -3.713  1.00  0.00      WT1  O
+ATOM   2263  H1  TIP3W1480     -20.000  -4.255  -4.123  1.00  0.00      WT1  H
+ATOM   2264  H2  TIP3W1480     -21.348  -3.684  -4.453  1.00  0.00      WT1  H
+ATOM   2265  OH2 TIP3W1481      -2.358  -7.852  10.145  1.00  0.00      WT1  O
+ATOM   2266  H1  TIP3W1481      -2.818  -8.487   9.525  1.00  0.00      WT1  H
+ATOM   2267  H2  TIP3W1481      -3.134  -7.609  10.773  1.00  0.00      WT1  H
+ATOM   2268  OH2 TIP3W1483     -20.327   8.782  17.715  1.00  0.00      WT1  O
+ATOM   2269  H1  TIP3W1483     -21.202   8.696  18.101  1.00  0.00      WT1  H
+ATOM   2270  H2  TIP3W1483     -19.744   8.257  18.315  1.00  0.00      WT1  H
+ATOM   2271  OH2 TIP3W1485      -7.614   3.562  19.290  1.00  0.00      WT1  O
+ATOM   2272  H1  TIP3W1485      -8.270   2.860  19.368  1.00  0.00      WT1  H
+ATOM   2273  H2  TIP3W1485      -6.831   3.094  19.614  1.00  0.00      WT1  H
+ATOM   2274  OH2 TIP3W1492     -18.057   8.661 -21.826  1.00  0.00      WT1  O
+ATOM   2275  H1  TIP3W1492     -17.787   7.760 -22.101  1.00  0.00      WT1  H
+ATOM   2276  H2  TIP3W1492     -19.067   8.591 -22.002  1.00  0.00      WT1  H
+ATOM   2277  OH2 TIP3W1493     -16.990  -8.527  -4.432  1.00  0.00      WT1  O
+ATOM   2278  H1  TIP3W1493     -16.859  -7.645  -4.009  1.00  0.00      WT1  H
+ATOM   2279  H2  TIP3W1493     -16.082  -8.803  -4.763  1.00  0.00      WT1  H
+ATOM   2280  OH2 TIP3W1494      -8.183 -24.592  -7.982  1.00  0.00      WT1  O
+ATOM   2281  H1  TIP3W1494      -9.054 -24.201  -8.283  1.00  0.00      WT1  H
+ATOM   2282  H2  TIP3W1494      -7.701 -24.726  -8.821  1.00  0.00      WT1  H
+ATOM   2283  OH2 TIP3W1497     -15.729 -21.269 -16.365  1.00  0.00      WT1  O
+ATOM   2284  H1  TIP3W1497     -16.479 -20.657 -16.394  1.00  0.00      WT1  H
+ATOM   2285  H2  TIP3W1497     -16.106 -22.020 -16.841  1.00  0.00      WT1  H
+ATOM   2286  OH2 TIP3W1498     -12.123  20.931   0.386  1.00  0.00      WT1  O
+ATOM   2287  H1  TIP3W1498     -11.742  21.061  -0.532  1.00  0.00      WT1  H
+ATOM   2288  H2  TIP3W1498     -13.053  20.677   0.156  1.00  0.00      WT1  H
+ATOM   2289  OH2 TIP3W1499     -10.829  -5.638  -2.846  1.00  0.00      WT1  O
+ATOM   2290  H1  TIP3W1499     -11.122  -4.911  -2.320  1.00  0.00      WT1  H
+ATOM   2291  H2  TIP3W1499     -11.600  -6.186  -2.907  1.00  0.00      WT1  H
+ATOM   2292  OH2 TIP3W1500      -6.383   0.654  13.091  1.00  0.00      WT1  O
+ATOM   2293  H1  TIP3W1500      -7.246   0.401  13.405  1.00  0.00      WT1  H
+ATOM   2294  H2  TIP3W1500      -5.942   1.231  13.733  1.00  0.00      WT1  H
+ATOM   2295  OH2 TIP3W1501     -17.179 -18.444  11.672  1.00  0.00      WT1  O
+ATOM   2296  H1  TIP3W1501     -16.931 -17.844  12.459  1.00  0.00      WT1  H
+ATOM   2297  H2  TIP3W1501     -17.383 -19.261  12.062  1.00  0.00      WT1  H
+ATOM   2298  OH2 TIP3W1502     -12.203  -4.643  18.943  1.00  0.00      WT1  O
+ATOM   2299  H1  TIP3W1502     -12.818  -3.889  18.855  1.00  0.00      WT1  H
+ATOM   2300  H2  TIP3W1502     -12.811  -5.302  18.622  1.00  0.00      WT1  H
+ATOM   2301  OH2 TIP3W1506      -5.119   0.610  15.781  1.00  0.00      WT1  O
+ATOM   2302  H1  TIP3W1506      -5.038  -0.260  15.475  1.00  0.00      WT1  H
+ATOM   2303  H2  TIP3W1506      -4.199   0.891  16.012  1.00  0.00      WT1  H
+ATOM   2304  OH2 TIP3W1507      -4.248  14.369  16.146  1.00  0.00      WT1  O
+ATOM   2305  H1  TIP3W1507      -3.338  14.358  15.759  1.00  0.00      WT1  H
+ATOM   2306  H2  TIP3W1507      -4.169  14.910  16.962  1.00  0.00      WT1  H
+ATOM   2307  OH2 TIP3W1512     -12.277 -10.907 -11.713  1.00  0.00      WT1  O
+ATOM   2308  H1  TIP3W1512     -11.572 -11.479 -12.009  1.00  0.00      WT1  H
+ATOM   2309  H2  TIP3W1512     -12.991 -11.446 -12.011  1.00  0.00      WT1  H
+ATOM   2310  OH2 TIP3W1514     -17.353   0.779 -10.375  1.00  0.00      WT1  O
+ATOM   2311  H1  TIP3W1514     -16.480   1.029 -10.488  1.00  0.00      WT1  H
+ATOM   2312  H2  TIP3W1514     -17.803   0.854 -11.240  1.00  0.00      WT1  H
+ATOM   2313  OH2 TIP3W1515      -5.897  -6.178 -14.905  1.00  0.00      WT1  O
+ATOM   2314  H1  TIP3W1515      -5.394  -6.616 -14.194  1.00  0.00      WT1  H
+ATOM   2315  H2  TIP3W1515      -6.584  -5.733 -14.342  1.00  0.00      WT1  H
+ATOM   2316  OH2 TIP3W1518     -18.257  -5.401   3.337  1.00  0.00      WT1  O
+ATOM   2317  H1  TIP3W1518     -18.493  -4.482   3.223  1.00  0.00      WT1  H
+ATOM   2318  H2  TIP3W1518     -17.823  -5.364   4.199  1.00  0.00      WT1  H
+ATOM   2319  OH2 TIP3W1519     -10.215  -2.754 -11.304  1.00  0.00      WT1  O
+ATOM   2320  H1  TIP3W1519      -9.276  -2.516 -11.209  1.00  0.00      WT1  H
+ATOM   2321  H2  TIP3W1519     -10.608  -2.026 -10.787  1.00  0.00      WT1  H
+ATOM   2322  OH2 TIP3W1520     -12.097  -2.995  13.473  1.00  0.00      WT1  O
+ATOM   2323  H1  TIP3W1520     -12.263  -2.059  13.605  1.00  0.00      WT1  H
+ATOM   2324  H2  TIP3W1520     -12.668  -3.195  12.676  1.00  0.00      WT1  H
+ATOM   2325  OH2 TIP3W1522     -17.314  -1.362  10.150  1.00  0.00      WT1  O
+ATOM   2326  H1  TIP3W1522     -16.549  -1.379   9.490  1.00  0.00      WT1  H
+ATOM   2327  H2  TIP3W1522     -17.921  -2.026   9.747  1.00  0.00      WT1  H
+ATOM   2328  OH2 TIP3W1523      -5.544  -2.775   6.486  1.00  0.00      WT1  O
+ATOM   2329  H1  TIP3W1523      -5.886  -1.964   6.989  1.00  0.00      WT1  H
+ATOM   2330  H2  TIP3W1523      -5.773  -3.502   7.164  1.00  0.00      WT1  H
+ATOM   2331  OH2 TIP3W1524     -21.239  -2.237  17.783  1.00  0.00      WT1  O
+ATOM   2332  H1  TIP3W1524     -21.202  -3.085  17.361  1.00  0.00      WT1  H
+ATOM   2333  H2  TIP3W1524     -22.029  -1.884  17.400  1.00  0.00      WT1  H
+ATOM   2334  OH2 TIP3W1526       3.830   0.308  18.504  1.00  0.00      WT1  O
+ATOM   2335  H1  TIP3W1526       4.325   1.041  18.077  1.00  0.00      WT1  H
+ATOM   2336  H2  TIP3W1526       4.438  -0.044  19.198  1.00  0.00      WT1  H
+ATOM   2337  OH2 TIP3W1527     -21.573   1.090  19.251  1.00  0.00      WT1  O
+ATOM   2338  H1  TIP3W1527     -22.229   0.407  19.263  1.00  0.00      WT1  H
+ATOM   2339  H2  TIP3W1527     -22.043   1.890  19.607  1.00  0.00      WT1  H
+ATOM   2340  OH2 TIP3W1531      -9.208   3.610 -13.103  1.00  0.00      WT1  O
+ATOM   2341  H1  TIP3W1531      -8.742   4.216 -12.593  1.00  0.00      WT1  H
+ATOM   2342  H2  TIP3W1531      -9.628   4.160 -13.789  1.00  0.00      WT1  H
+ATOM   2343  OH2 TIP3W1532      -9.351  -9.464  -7.561  1.00  0.00      WT1  O
+ATOM   2344  H1  TIP3W1532      -9.973  -9.882  -7.000  1.00  0.00      WT1  H
+ATOM   2345  H2  TIP3W1532      -8.559  -9.426  -7.014  1.00  0.00      WT1  H
+ATOM   2346  OH2 TIP3W1534      -3.350   0.412 -13.303  1.00  0.00      WT1  O
+ATOM   2347  H1  TIP3W1534      -3.479  -0.322 -13.840  1.00  0.00      WT1  H
+ATOM   2348  H2  TIP3W1534      -3.499   0.072 -12.437  1.00  0.00      WT1  H
+ATOM   2349  OH2 TIP3W1536      -7.293  13.162 -21.413  1.00  0.00      WT1  O
+ATOM   2350  H1  TIP3W1536      -6.588  13.784 -21.694  1.00  0.00      WT1  H
+ATOM   2351  H2  TIP3W1536      -7.868  13.783 -20.907  1.00  0.00      WT1  H
+ATOM   2352  OH2 TIP3W1537      -7.000   3.502 -10.270  1.00  0.00      WT1  O
+ATOM   2353  H1  TIP3W1537      -6.894   4.381 -10.634  1.00  0.00      WT1  H
+ATOM   2354  H2  TIP3W1537      -6.912   2.860 -11.044  1.00  0.00      WT1  H
+ATOM   2355  OH2 TIP3W1538      -7.585   0.103  -9.668  1.00  0.00      WT1  O
+ATOM   2356  H1  TIP3W1538      -7.509   0.730 -10.429  1.00  0.00      WT1  H
+ATOM   2357  H2  TIP3W1538      -6.730   0.200  -9.231  1.00  0.00      WT1  H
+ATOM   2358  OH2 TIP3W1542      -9.012  -8.047   1.426  1.00  0.00      WT1  O
+ATOM   2359  H1  TIP3W1542      -8.421  -7.595   0.765  1.00  0.00      WT1  H
+ATOM   2360  H2  TIP3W1542      -8.784  -8.999   1.239  1.00  0.00      WT1  H
+ATOM   2361  OH2 TIP3W1543       3.905   7.360  12.258  1.00  0.00      WT1  O
+ATOM   2362  H1  TIP3W1543       4.613   7.372  12.929  1.00  0.00      WT1  H
+ATOM   2363  H2  TIP3W1543       3.097   7.131  12.798  1.00  0.00      WT1  H
+ATOM   2364  OH2 TIP3W1544      -0.402 -24.594  14.887  1.00  0.00      WT1  O
+ATOM   2365  H1  TIP3W1544      -1.093 -24.654  14.140  1.00  0.00      WT1  H
+ATOM   2366  H2  TIP3W1544       0.294 -24.104  14.479  1.00  0.00      WT1  H
+ATOM   2367  OH2 TIP3W1545      -5.871  -0.041  10.454  1.00  0.00      WT1  O
+ATOM   2368  H1  TIP3W1545      -6.235   0.016  11.398  1.00  0.00      WT1  H
+ATOM   2369  H2  TIP3W1545      -6.206   0.863  10.093  1.00  0.00      WT1  H
+ATOM   2370  OH2 TIP3W1546     -20.919   2.308   6.588  1.00  0.00      WT1  O
+ATOM   2371  H1  TIP3W1546     -21.407   1.533   6.287  1.00  0.00      WT1  H
+ATOM   2372  H2  TIP3W1546     -20.336   1.940   7.284  1.00  0.00      WT1  H
+ATOM   2373  OH2 TIP3W1547       3.685  -7.454  16.786  1.00  0.00      WT1  O
+ATOM   2374  H1  TIP3W1547       4.672  -7.255  16.699  1.00  0.00      WT1  H
+ATOM   2375  H2  TIP3W1547       3.288  -6.671  17.078  1.00  0.00      WT1  H
+ATOM   2376  OH2 TIP3W1548     -12.183  -7.969  20.444  1.00  0.00      WT1  O
+ATOM   2377  H1  TIP3W1548     -13.041  -7.615  20.227  1.00  0.00      WT1  H
+ATOM   2378  H2  TIP3W1548     -12.250  -7.982  21.407  1.00  0.00      WT1  H
+ATOM   2379  OH2 TIP3W1552     -16.586  -0.102 -16.139  1.00  0.00      WT1  O
+ATOM   2380  H1  TIP3W1552     -17.163   0.589 -16.461  1.00  0.00      WT1  H
+ATOM   2381  H2  TIP3W1552     -15.780   0.400 -15.827  1.00  0.00      WT1  H
+ATOM   2382  OH2 TIP3W1555      -8.269   8.592  -7.036  1.00  0.00      WT1  O
+ATOM   2383  H1  TIP3W1555      -8.639   8.788  -7.908  1.00  0.00      WT1  H
+ATOM   2384  H2  TIP3W1555      -8.253   7.604  -7.049  1.00  0.00      WT1  H
+ATOM   2385  OH2 TIP3W1557     -20.552   6.700   1.607  1.00  0.00      WT1  O
+ATOM   2386  H1  TIP3W1557     -21.297   7.001   1.058  1.00  0.00      WT1  H
+ATOM   2387  H2  TIP3W1557     -20.277   7.539   2.086  1.00  0.00      WT1  H
+ATOM   2388  OH2 TIP3W1559     -15.768 -12.341  -3.044  1.00  0.00      WT1  O
+ATOM   2389  H1  TIP3W1559     -14.900 -12.340  -2.568  1.00  0.00      WT1  H
+ATOM   2390  H2  TIP3W1559     -15.617 -12.538  -3.982  1.00  0.00      WT1  H
+ATOM   2391  OH2 TIP3W1562     -13.757  19.577   3.304  1.00  0.00      WT1  O
+ATOM   2392  H1  TIP3W1562     -13.367  18.927   3.879  1.00  0.00      WT1  H
+ATOM   2393  H2  TIP3W1562     -13.421  20.415   3.565  1.00  0.00      WT1  H
+ATOM   2394  OH2 TIP3W1565     -11.293   9.070  10.346  1.00  0.00      WT1  O
+ATOM   2395  H1  TIP3W1565     -12.107   8.627  10.745  1.00  0.00      WT1  H
+ATOM   2396  H2  TIP3W1565     -10.719   8.309  10.225  1.00  0.00      WT1  H
+ATOM   2397  OH2 TIP3W1566      -8.142   4.257  22.865  1.00  0.00      WT1  O
+ATOM   2398  H1  TIP3W1566      -8.676   3.417  22.769  1.00  0.00      WT1  H
+ATOM   2399  H2  TIP3W1566      -8.656   4.859  22.355  1.00  0.00      WT1  H
+ATOM   2400  OH2 TIP3W1568      17.559  12.337  23.027  1.00  0.00      WT1  O
+ATOM   2401  H1  TIP3W1568      18.536  12.353  23.158  1.00  0.00      WT1  H
+ATOM   2402  H2  TIP3W1568      17.429  12.890  22.272  1.00  0.00      WT1  H
+ATOM   2403  OH2 TIP3W1569     -11.721  12.997  20.767  1.00  0.00      WT1  O
+ATOM   2404  H1  TIP3W1569     -10.955  12.642  20.357  1.00  0.00      WT1  H
+ATOM   2405  H2  TIP3W1569     -12.405  13.150  20.056  1.00  0.00      WT1  H
+ATOM   2406  OH2 TIP3W1570     -15.811  12.384  20.992  1.00  0.00      WT1  O
+ATOM   2407  H1  TIP3W1570     -16.534  12.245  20.363  1.00  0.00      WT1  H
+ATOM   2408  H2  TIP3W1570     -15.177  11.680  20.725  1.00  0.00      WT1  H
+ATOM   2409  OH2 TIP3W1576     -11.094   8.429  -2.521  1.00  0.00      WT1  O
+ATOM   2410  H1  TIP3W1576     -11.490   8.570  -1.689  1.00  0.00      WT1  H
+ATOM   2411  H2  TIP3W1576     -10.283   8.919  -2.453  1.00  0.00      WT1  H
+ATOM   2412  OH2 TIP3W1577      -7.829   9.452 -17.075  1.00  0.00      WT1  O
+ATOM   2413  H1  TIP3W1577      -7.548  10.187 -17.687  1.00  0.00      WT1  H
+ATOM   2414  H2  TIP3W1577      -8.313   8.906 -17.683  1.00  0.00      WT1  H
+ATOM   2415  OH2 TIP3W1578      -4.139  17.206 -20.899  1.00  0.00      WT1  O
+ATOM   2416  H1  TIP3W1578      -4.834  17.452 -20.222  1.00  0.00      WT1  H
+ATOM   2417  H2  TIP3W1578      -3.348  17.746 -20.569  1.00  0.00      WT1  H
+ATOM   2418  OH2 TIP3W1579       8.775  21.099  -9.957  1.00  0.00      WT1  O
+ATOM   2419  H1  TIP3W1579       8.230  21.519 -10.641  1.00  0.00      WT1  H
+ATOM   2420  H2  TIP3W1579       8.864  20.202 -10.308  1.00  0.00      WT1  H
+ATOM   2421  OH2 TIP3W1580       2.438  14.666  -2.868  1.00  0.00      WT1  O
+ATOM   2422  H1  TIP3W1580       2.925  15.366  -3.276  1.00  0.00      WT1  H
+ATOM   2423  H2  TIP3W1580       3.106  14.224  -2.359  1.00  0.00      WT1  H
+ATOM   2424  OH2 TIP3W1581     -11.011   9.521   0.849  1.00  0.00      WT1  O
+ATOM   2425  H1  TIP3W1581     -10.101   9.749   0.993  1.00  0.00      WT1  H
+ATOM   2426  H2  TIP3W1581     -11.327  10.324   0.361  1.00  0.00      WT1  H
+ATOM   2427  OH2 TIP3W1582      -5.535   3.372  -7.608  1.00  0.00      WT1  O
+ATOM   2428  H1  TIP3W1582      -6.414   3.002  -7.495  1.00  0.00      WT1  H
+ATOM   2429  H2  TIP3W1582      -4.988   2.904  -6.940  1.00  0.00      WT1  H
+ATOM   2430  OH2 TIP3W1583       4.854   2.574 -11.448  1.00  0.00      WT1  O
+ATOM   2431  H1  TIP3W1583       4.152   3.217 -11.769  1.00  0.00      WT1  H
+ATOM   2432  H2  TIP3W1583       4.481   2.130 -10.688  1.00  0.00      WT1  H
+ATOM   2433  OH2 TIP3W1586     -11.999   8.317   7.638  1.00  0.00      WT1  O
+ATOM   2434  H1  TIP3W1586     -12.351   9.172   7.806  1.00  0.00      WT1  H
+ATOM   2435  H2  TIP3W1586     -11.629   7.966   8.445  1.00  0.00      WT1  H
+ATOM   2436  OH2 TIP3W1587     -10.050  -2.968   6.228  1.00  0.00      WT1  O
+ATOM   2437  H1  TIP3W1587     -10.339  -3.607   5.525  1.00  0.00      WT1  H
+ATOM   2438  H2  TIP3W1587      -9.225  -2.752   5.874  1.00  0.00      WT1  H
+ATOM   2439  OH2 TIP3W1589     -20.988   4.648  15.394  1.00  0.00      WT1  O
+ATOM   2440  H1  TIP3W1589     -20.608   5.392  14.867  1.00  0.00      WT1  H
+ATOM   2441  H2  TIP3W1589     -20.252   4.460  16.052  1.00  0.00      WT1  H
+ATOM   2442  OH2 TIP3W1590      -9.149   4.915  16.774  1.00  0.00      WT1  O
+ATOM   2443  H1  TIP3W1590      -8.708   5.295  17.544  1.00  0.00      WT1  H
+ATOM   2444  H2  TIP3W1590      -9.047   3.941  16.888  1.00  0.00      WT1  H
+ATOM   2445  OH2 TIP3W1592     -21.422  -9.510   6.924  1.00  0.00      WT1  O
+ATOM   2446  H1  TIP3W1592     -20.594 -10.016   6.795  1.00  0.00      WT1  H
+ATOM   2447  H2  TIP3W1592     -22.080  -9.821   6.264  1.00  0.00      WT1  H
+ATOM   2448  OH2 TIP3W1593       0.341  -1.311  19.412  1.00  0.00      WT1  O
+ATOM   2449  H1  TIP3W1593       0.364  -0.988  18.502  1.00  0.00      WT1  H
+ATOM   2450  H2  TIP3W1593      -0.323  -2.082  19.390  1.00  0.00      WT1  H
+ATOM   2451  OH2 TIP3W1598      -9.698   7.981   4.206  1.00  0.00      WT1  O
+ATOM   2452  H1  TIP3W1598     -10.479   7.440   3.864  1.00  0.00      WT1  H
+ATOM   2453  H2  TIP3W1598      -9.865   8.925   3.929  1.00  0.00      WT1  H
+ATOM   2454  OH2 TIP3W1599     -18.530  12.058 -10.698  1.00  0.00      WT1  O
+ATOM   2455  H1  TIP3W1599     -18.170  12.509  -9.968  1.00  0.00      WT1  H
+ATOM   2456  H2  TIP3W1599     -17.690  11.946 -11.251  1.00  0.00      WT1  H
+ATOM   2457  OH2 TIP3W1600     -19.497   8.687  -0.614  1.00  0.00      WT1  O
+ATOM   2458  H1  TIP3W1600     -19.330   9.546  -1.074  1.00  0.00      WT1  H
+ATOM   2459  H2  TIP3W1600     -20.485   8.608  -0.589  1.00  0.00      WT1  H
+ATOM   2460  OH2 TIP3W1602      -7.785  14.777  11.808  1.00  0.00      WT1  O
+ATOM   2461  H1  TIP3W1602      -8.520  14.174  11.739  1.00  0.00      WT1  H
+ATOM   2462  H2  TIP3W1602      -7.314  14.454  12.660  1.00  0.00      WT1  H
+ATOM   2463  OH2 TIP3W1603      -8.790   0.381   5.355  1.00  0.00      WT1  O
+ATOM   2464  H1  TIP3W1603      -9.498   0.613   4.700  1.00  0.00      WT1  H
+ATOM   2465  H2  TIP3W1603      -8.375  -0.418   4.990  1.00  0.00      WT1  H
+ATOM   2466  OH2 TIP3W1604     -12.065  16.180  -7.807  1.00  0.00      WT1  O
+ATOM   2467  H1  TIP3W1604     -12.477  17.025  -7.519  1.00  0.00      WT1  H
+ATOM   2468  H2  TIP3W1604     -11.629  16.488  -8.634  1.00  0.00      WT1  H
+ATOM   2469  OH2 TIP3W1605     -14.143  18.159 -18.245  1.00  0.00      WT1  O
+ATOM   2470  H1  TIP3W1605     -14.766  18.290 -17.542  1.00  0.00      WT1  H
+ATOM   2471  H2  TIP3W1605     -13.507  17.492 -17.860  1.00  0.00      WT1  H
+ATOM   2472  OH2 TIP3W1607     -14.173  28.057  12.382  1.00  0.00      WT1  O
+ATOM   2473  H1  TIP3W1607     -13.193  27.975  12.683  1.00  0.00      WT1  H
+ATOM   2474  H2  TIP3W1607     -14.304  27.389  11.658  1.00  0.00      WT1  H
+ATOM   2475  OH2 TIP3W1608      -1.858   7.996  10.177  1.00  0.00      WT1  O
+ATOM   2476  H1  TIP3W1608      -0.941   7.681  10.092  1.00  0.00      WT1  H
+ATOM   2477  H2  TIP3W1608      -2.326   7.393   9.560  1.00  0.00      WT1  H
+ATOM   2478  OH2 TIP3W1609     -11.445  -1.923  18.474  1.00  0.00      WT1  O
+ATOM   2479  H1  TIP3W1609     -11.209  -1.622  19.388  1.00  0.00      WT1  H
+ATOM   2480  H2  TIP3W1609     -11.105  -2.816  18.454  1.00  0.00      WT1  H
+ATOM   2481  OH2 TIP3W1610       0.994   9.828  15.949  1.00  0.00      WT1  O
+ATOM   2482  H1  TIP3W1610       1.995   9.915  15.699  1.00  0.00      WT1  H
+ATOM   2483  H2  TIP3W1610       0.976   8.998  16.498  1.00  0.00      WT1  H
+ATOM   2484  OH2 TIP3W1611     -14.611 -12.377  -0.449  1.00  0.00      WT1  O
+ATOM   2485  H1  TIP3W1611     -13.954 -11.753  -0.759  1.00  0.00      WT1  H
+ATOM   2486  H2  TIP3W1611     -15.145 -11.917   0.307  1.00  0.00      WT1  H
+ATOM   2487  OH2 TIP3W1612     -18.920   3.373   9.799  1.00  0.00      WT1  O
+ATOM   2488  H1  TIP3W1612     -17.979   3.541  10.125  1.00  0.00      WT1  H
+ATOM   2489  H2  TIP3W1612     -19.111   4.129   9.219  1.00  0.00      WT1  H
+ATOM   2490  OH2 TIP3W1616     -11.333  10.066 -19.614  1.00  0.00      WT1  O
+ATOM   2491  H1  TIP3W1616     -12.081   9.490 -19.888  1.00  0.00      WT1  H
+ATOM   2492  H2  TIP3W1616     -11.396  10.847 -20.145  1.00  0.00      WT1  H
+ATOM   2493  OH2 TIP3W1617       3.576  14.041 -21.605  1.00  0.00      WT1  O
+ATOM   2494  H1  TIP3W1617       4.097  14.521 -22.301  1.00  0.00      WT1  H
+ATOM   2495  H2  TIP3W1617       4.269  13.830 -20.903  1.00  0.00      WT1  H
+ATOM   2496  OH2 TIP3W1618     -18.742  -1.027  -8.280  1.00  0.00      WT1  O
+ATOM   2497  H1  TIP3W1618     -18.073  -0.692  -8.893  1.00  0.00      WT1  H
+ATOM   2498  H2  TIP3W1618     -18.604  -1.969  -8.302  1.00  0.00      WT1  H
+ATOM   2499  OH2 TIP3W1620     -10.666  20.213  -9.499  1.00  0.00      WT1  O
+ATOM   2500  H1  TIP3W1620     -10.975  21.087  -9.429  1.00  0.00      WT1  H
+ATOM   2501  H2  TIP3W1620     -10.172  20.129  -8.718  1.00  0.00      WT1  H
+ATOM   2502  OH2 TIP3W1622     -15.595  21.763 -10.985  1.00  0.00      WT1  O
+ATOM   2503  H1  TIP3W1622     -16.473  21.624 -11.406  1.00  0.00      WT1  H
+ATOM   2504  H2  TIP3W1622     -15.387  20.894 -10.657  1.00  0.00      WT1  H
+ATOM   2505  OH2 TIP3W1623      -9.624  11.997  -4.018  1.00  0.00      WT1  O
+ATOM   2506  H1  TIP3W1623      -9.775  11.004  -4.136  1.00  0.00      WT1  H
+ATOM   2507  H2  TIP3W1623      -8.664  12.079  -4.361  1.00  0.00      WT1  H
+ATOM   2508  OH2 TIP3W1625     -19.702  11.114  -1.996  1.00  0.00      WT1  O
+ATOM   2509  H1  TIP3W1625     -20.158  11.281  -2.842  1.00  0.00      WT1  H
+ATOM   2510  H2  TIP3W1625     -20.217  11.657  -1.376  1.00  0.00      WT1  H
+ATOM   2511  OH2 TIP3W1626     -15.261   5.460  13.170  1.00  0.00      WT1  O
+ATOM   2512  H1  TIP3W1626     -16.090   5.850  13.499  1.00  0.00      WT1  H
+ATOM   2513  H2  TIP3W1626     -14.701   5.510  13.982  1.00  0.00      WT1  H
+ATOM   2514  OH2 TIP3W1627     -19.300  25.021  10.552  1.00  0.00      WT1  O
+ATOM   2515  H1  TIP3W1627     -18.526  25.578  10.522  1.00  0.00      WT1  H
+ATOM   2516  H2  TIP3W1627     -19.059  24.212  10.127  1.00  0.00      WT1  H
+ATOM   2517  OH2 TIP3W1628     -13.215  18.254  -6.459  1.00  0.00      WT1  O
+ATOM   2518  H1  TIP3W1628     -12.483  17.899  -5.887  1.00  0.00      WT1  H
+ATOM   2519  H2  TIP3W1628     -13.934  18.445  -5.835  1.00  0.00      WT1  H
+ATOM   2520  OH2 TIP3W1629     -22.037   4.967  11.079  1.00  0.00      WT1  O
+ATOM   2521  H1  TIP3W1629     -22.205   5.365  10.226  1.00  0.00      WT1  H
+ATOM   2522  H2  TIP3W1629     -21.951   4.059  10.923  1.00  0.00      WT1  H
+ATOM   2523  OH2 TIP3W1632      -7.196  21.666   8.714  1.00  0.00      WT1  O
+ATOM   2524  H1  TIP3W1632      -6.976  22.062   9.521  1.00  0.00      WT1  H
+ATOM   2525  H2  TIP3W1632      -7.925  21.052   8.875  1.00  0.00      WT1  H
+ATOM   2526  OH2 TIP3W1638       5.545   1.286 -17.782  1.00  0.00      WT1  O
+ATOM   2527  H1  TIP3W1638       5.453   0.414 -17.439  1.00  0.00      WT1  H
+ATOM   2528  H2  TIP3W1638       4.895   1.259 -18.526  1.00  0.00      WT1  H
+ATOM   2529  OH2 TIP3W1639      -6.318  18.202  -9.221  1.00  0.00      WT1  O
+ATOM   2530  H1  TIP3W1639      -5.477  17.904  -9.604  1.00  0.00      WT1  H
+ATOM   2531  H2  TIP3W1639      -6.513  19.040  -9.667  1.00  0.00      WT1  H
+ATOM   2532  OH2 TIP3W1641       5.511  16.962  -5.997  1.00  0.00      WT1  O
+ATOM   2533  H1  TIP3W1641       6.474  17.085  -6.002  1.00  0.00      WT1  H
+ATOM   2534  H2  TIP3W1641       5.263  17.393  -6.838  1.00  0.00      WT1  H
+ATOM   2535  OH2 TIP3W1642     -20.584   0.282   3.663  1.00  0.00      WT1  O
+ATOM   2536  H1  TIP3W1642     -19.936   0.849   4.243  1.00  0.00      WT1  H
+ATOM   2537  H2  TIP3W1642     -20.802   0.885   2.954  1.00  0.00      WT1  H
+ATOM   2538  OH2 TIP3W1643     -17.012   0.725  -6.480  1.00  0.00      WT1  O
+ATOM   2539  H1  TIP3W1643     -17.462  -0.078  -6.181  1.00  0.00      WT1  H
+ATOM   2540  H2  TIP3W1643     -17.507   1.379  -5.988  1.00  0.00      WT1  H
+ATOM   2541  OH2 TIP3W1644      12.143  26.520   2.661  1.00  0.00      WT1  O
+ATOM   2542  H1  TIP3W1644      12.656  27.045   3.264  1.00  0.00      WT1  H
+ATOM   2543  H2  TIP3W1644      12.745  26.203   1.984  1.00  0.00      WT1  H
+ATOM   2544  OH2 TIP3W1645     -12.565  20.251 -13.944  1.00  0.00      WT1  O
+ATOM   2545  H1  TIP3W1645     -13.233  19.514 -14.081  1.00  0.00      WT1  H
+ATOM   2546  H2  TIP3W1645     -11.710  19.840 -13.970  1.00  0.00      WT1  H
+ATOM   2547  OH2 TIP3W1646     -13.944  14.912   7.202  1.00  0.00      WT1  O
+ATOM   2548  H1  TIP3W1646     -14.065  15.578   6.531  1.00  0.00      WT1  H
+ATOM   2549  H2  TIP3W1646     -14.900  14.711   7.394  1.00  0.00      WT1  H
+ATOM   2550  OH2 TIP3W1647     -16.607  14.544  -3.289  1.00  0.00      WT1  O
+ATOM   2551  H1  TIP3W1647     -16.024  14.283  -3.992  1.00  0.00      WT1  H
+ATOM   2552  H2  TIP3W1647     -16.251  14.165  -2.559  1.00  0.00      WT1  H
+ATOM   2553  OH2 TIP3W1648     -18.988  30.131  -1.680  1.00  0.00      WT1  O
+ATOM   2554  H1  TIP3W1648     -18.788  31.076  -1.437  1.00  0.00      WT1  H
+ATOM   2555  H2  TIP3W1648     -19.766  30.234  -2.276  1.00  0.00      WT1  H
+ATOM   2556  OH2 TIP3W1649      -9.364  27.800   8.899  1.00  0.00      WT1  O
+ATOM   2557  H1  TIP3W1649      -9.319  27.333   8.045  1.00  0.00      WT1  H
+ATOM   2558  H2  TIP3W1649      -9.089  27.140   9.528  1.00  0.00      WT1  H
+ATOM   2559  OH2 TIP3W1651     -19.107  14.811   6.489  1.00  0.00      WT1  O
+ATOM   2560  H1  TIP3W1651     -19.436  14.027   6.151  1.00  0.00      WT1  H
+ATOM   2561  H2  TIP3W1651     -18.594  15.236   5.763  1.00  0.00      WT1  H
+ATOM   2562  OH2 TIP3W1653     -16.654  27.201  13.918  1.00  0.00      WT1  O
+ATOM   2563  H1  TIP3W1653     -16.003  27.767  13.567  1.00  0.00      WT1  H
+ATOM   2564  H2  TIP3W1653     -16.123  26.660  14.539  1.00  0.00      WT1  H
+ATOM   2565  OH2 TIP3W1655     -13.306   2.852  22.975  1.00  0.00      WT1  O
+ATOM   2566  H1  TIP3W1655     -14.181   3.064  22.810  1.00  0.00      WT1  H
+ATOM   2567  H2  TIP3W1655     -13.058   2.161  22.326  1.00  0.00      WT1  H
+ATOM   2568  OH2 TIP3W1656     -20.920  17.388 -19.909  1.00  0.00      WT1  O
+ATOM   2569  H1  TIP3W1656     -20.050  17.615 -19.605  1.00  0.00      WT1  H
+ATOM   2570  H2  TIP3W1656     -20.820  16.653 -20.549  1.00  0.00      WT1  H
+ATOM   2571  OH2 TIP3W1658      -5.059   8.469 -21.599  1.00  0.00      WT1  O
+ATOM   2572  H1  TIP3W1658      -5.858   9.011 -21.854  1.00  0.00      WT1  H
+ATOM   2573  H2  TIP3W1658      -4.391   8.615 -22.276  1.00  0.00      WT1  H
+ATOM   2574  OH2 TIP3W1659      -4.261  23.981 -14.352  1.00  0.00      WT1  O
+ATOM   2575  H1  TIP3W1659      -3.787  24.894 -14.399  1.00  0.00      WT1  H
+ATOM   2576  H2  TIP3W1659      -4.647  24.029 -13.496  1.00  0.00      WT1  H
+ATOM   2577  OH2 TIP3W1661     -10.762  31.054 -19.062  1.00  0.00      WT1  O
+ATOM   2578  H1  TIP3W1661     -10.355  30.471 -18.392  1.00  0.00      WT1  H
+ATOM   2579  H2  TIP3W1661     -10.802  31.900 -18.635  1.00  0.00      WT1  H
+ATOM   2580  OH2 TIP3W1663      -7.464  26.072  -4.085  1.00  0.00      WT1  O
+ATOM   2581  H1  TIP3W1663      -8.151  26.045  -3.381  1.00  0.00      WT1  H
+ATOM   2582  H2  TIP3W1663      -7.344  25.103  -4.334  1.00  0.00      WT1  H
+ATOM   2583  OH2 TIP3W1664     -18.070  21.982  -2.832  1.00  0.00      WT1  O
+ATOM   2584  H1  TIP3W1664     -18.474  21.869  -2.000  1.00  0.00      WT1  H
+ATOM   2585  H2  TIP3W1664     -18.847  21.879  -3.404  1.00  0.00      WT1  H
+ATOM   2586  OH2 TIP3W1666       9.195   8.132  -4.524  1.00  0.00      WT1  O
+ATOM   2587  H1  TIP3W1666      10.121   8.046  -4.877  1.00  0.00      WT1  H
+ATOM   2588  H2  TIP3W1666       8.625   7.961  -5.281  1.00  0.00      WT1  H
+ATOM   2589  OH2 TIP3W1667      -8.973  19.934  -6.914  1.00  0.00      WT1  O
+ATOM   2590  H1  TIP3W1667      -8.849  18.970  -7.091  1.00  0.00      WT1  H
+ATOM   2591  H2  TIP3W1667      -8.149  20.239  -6.530  1.00  0.00      WT1  H
+ATOM   2592  OH2 TIP3W1668     -12.095  19.835   8.190  1.00  0.00      WT1  O
+ATOM   2593  H1  TIP3W1668     -11.845  18.961   8.433  1.00  0.00      WT1  H
+ATOM   2594  H2  TIP3W1668     -12.859  20.079   8.821  1.00  0.00      WT1  H
+ATOM   2595  OH2 TIP3W1670     -11.669 -25.768   5.173  1.00  0.00      WT1  O
+ATOM   2596  H1  TIP3W1670     -10.945 -25.932   4.514  1.00  0.00      WT1  H
+ATOM   2597  H2  TIP3W1670     -11.447 -26.391   5.862  1.00  0.00      WT1  H
+ATOM   2598  OH2 TIP3W1671     -11.355  14.572  13.871  1.00  0.00      WT1  O
+ATOM   2599  H1  TIP3W1671     -10.597  14.920  14.374  1.00  0.00      WT1  H
+ATOM   2600  H2  TIP3W1671     -12.002  14.363  14.579  1.00  0.00      WT1  H
+ATOM   2601  OH2 TIP3W1681       1.509  15.721 -16.252  1.00  0.00      WT1  O
+ATOM   2602  H1  TIP3W1681       0.865  16.407 -16.247  1.00  0.00      WT1  H
+ATOM   2603  H2  TIP3W1681       1.035  15.045 -16.697  1.00  0.00      WT1  H
+ATOM   2604  OH2 TIP3W1683     -11.014  17.383  -4.979  1.00  0.00      WT1  O
+ATOM   2605  H1  TIP3W1683     -10.877  17.922  -4.165  1.00  0.00      WT1  H
+ATOM   2606  H2  TIP3W1683     -10.663  16.470  -4.806  1.00  0.00      WT1  H
+ATOM   2607  OH2 TIP3W1686      -7.706  12.603  -7.845  1.00  0.00      WT1  O
+ATOM   2608  H1  TIP3W1686      -6.848  12.498  -8.122  1.00  0.00      WT1  H
+ATOM   2609  H2  TIP3W1686      -7.695  12.050  -7.057  1.00  0.00      WT1  H
+ATOM   2610  OH2 TIP3W1687     -15.163  26.618  -1.785  1.00  0.00      WT1  O
+ATOM   2611  H1  TIP3W1687     -15.793  25.860  -2.095  1.00  0.00      WT1  H
+ATOM   2612  H2  TIP3W1687     -15.703  27.388  -1.857  1.00  0.00      WT1  H
+ATOM   2613  OH2 TIP3W1688      -5.396  24.610 -18.634  1.00  0.00      WT1  O
+ATOM   2614  H1  TIP3W1688      -5.385  25.186 -19.395  1.00  0.00      WT1  H
+ATOM   2615  H2  TIP3W1688      -5.965  23.844 -18.947  1.00  0.00      WT1  H
+ATOM   2616  OH2 TIP3W1689     -10.369  31.806  -4.707  1.00  0.00      WT1  O
+ATOM   2617  H1  TIP3W1689     -11.281  31.768  -4.418  1.00  0.00      WT1  H
+ATOM   2618  H2  TIP3W1689     -10.000  31.877  -3.809  1.00  0.00      WT1  H
+ATOM   2619  OH2 TIP3W1691     -17.956  16.880  -2.199  1.00  0.00      WT1  O
+ATOM   2620  H1  TIP3W1691     -17.464  16.083  -1.919  1.00  0.00      WT1  H
+ATOM   2621  H2  TIP3W1691     -17.498  17.087  -3.020  1.00  0.00      WT1  H
+ATOM   2622  OH2 TIP3W1692      -9.893 -31.077  12.268  1.00  0.00      WT1  O
+ATOM   2623  H1  TIP3W1692      -9.232 -30.530  11.821  1.00  0.00      WT1  H
+ATOM   2624  H2  TIP3W1692      -9.451 -31.332  13.123  1.00  0.00      WT1  H
+ATOM   2625  OH2 TIP3W1693     -13.627  16.951   9.403  1.00  0.00      WT1  O
+ATOM   2626  H1  TIP3W1693     -13.379  16.317   8.764  1.00  0.00      WT1  H
+ATOM   2627  H2  TIP3W1693     -13.012  16.638  10.103  1.00  0.00      WT1  H
+ATOM   2628  OH2 TIP3W1695       2.037  14.389  16.054  1.00  0.00      WT1  O
+ATOM   2629  H1  TIP3W1695       2.263  14.503  15.126  1.00  0.00      WT1  H
+ATOM   2630  H2  TIP3W1695       2.629  14.946  16.466  1.00  0.00      WT1  H
+ATOM   2631  OH2 TIP3W1701     -10.112  18.777 -14.152  1.00  0.00      WT1  O
+ATOM   2632  H1  TIP3W1701      -9.272  19.245 -14.175  1.00  0.00      WT1  H
+ATOM   2633  H2  TIP3W1701      -9.841  17.877 -14.354  1.00  0.00      WT1  H
+ATOM   2634  OH2 TIP3W1702     -15.888  25.156 -14.402  1.00  0.00      WT1  O
+ATOM   2635  H1  TIP3W1702     -15.079  24.884 -14.835  1.00  0.00      WT1  H
+ATOM   2636  H2  TIP3W1702     -15.614  25.554 -13.587  1.00  0.00      WT1  H
+ATOM   2637  OH2 TIP3W1704      -6.578  23.883 -22.048  1.00  0.00      WT1  O
+ATOM   2638  H1  TIP3W1704      -6.501  23.259 -22.853  1.00  0.00      WT1  H
+ATOM   2639  H2  TIP3W1704      -6.824  23.241 -21.339  1.00  0.00      WT1  H
+ATOM   2640  OH2 TIP3W1706     -20.429  19.159  -6.920  1.00  0.00      WT1  O
+ATOM   2641  H1  TIP3W1706     -20.327  18.201  -7.353  1.00  0.00      WT1  H
+ATOM   2642  H2  TIP3W1706     -20.014  19.748  -7.512  1.00  0.00      WT1  H
+ATOM   2643  OH2 TIP3W1707     -10.473 -31.486 -18.252  1.00  0.00      WT1  O
+ATOM   2644  H1  TIP3W1707      -9.767 -31.772 -17.632  1.00  0.00      WT1  H
+ATOM   2645  H2  TIP3W1707     -10.772 -30.511 -17.971  1.00  0.00      WT1  H
+ATOM   2646  OH2 TIP3W1708      11.054  18.650 -10.088  1.00  0.00      WT1  O
+ATOM   2647  H1  TIP3W1708      10.768  18.451 -11.014  1.00  0.00      WT1  H
+ATOM   2648  H2  TIP3W1708      11.854  19.215 -10.166  1.00  0.00      WT1  H
+ATOM   2649  OH2 TIP3W1709      -2.167  29.278  13.871  1.00  0.00      WT1  O
+ATOM   2650  H1  TIP3W1709      -2.670  28.479  14.246  1.00  0.00      WT1  H
+ATOM   2651  H2  TIP3W1709      -1.414  29.435  14.535  1.00  0.00      WT1  H
+ATOM   2652  OH2 TIP3W1711     -15.984 -26.591  20.803  1.00  0.00      WT1  O
+ATOM   2653  H1  TIP3W1711     -15.465 -25.980  21.299  1.00  0.00      WT1  H
+ATOM   2654  H2  TIP3W1711     -15.405 -27.338  20.532  1.00  0.00      WT1  H
+ATOM   2655  OH2 TIP3W1713     -11.440  27.472  14.735  1.00  0.00      WT1  O
+ATOM   2656  H1  TIP3W1713     -11.202  27.550  15.715  1.00  0.00      WT1  H
+ATOM   2657  H2  TIP3W1713     -12.008  26.703  14.601  1.00  0.00      WT1  H
+ATOM   2658  OH2 TIP3W1718     -17.071 -27.878   9.276  1.00  0.00      WT1  O
+ATOM   2659  H1  TIP3W1718     -17.983 -27.543   9.365  1.00  0.00      WT1  H
+ATOM   2660  H2  TIP3W1718     -17.104 -28.152   8.403  1.00  0.00      WT1  H
+ATOM   2661  OH2 TIP3W1719      -8.710  20.033  16.510  1.00  0.00      WT1  O
+ATOM   2662  H1  TIP3W1719      -8.241  19.211  16.274  1.00  0.00      WT1  H
+ATOM   2663  H2  TIP3W1719      -9.415  20.159  15.784  1.00  0.00      WT1  H
+ATOM   2664  OH2 TIP3W1722      -5.781 -23.701  18.507  1.00  0.00      WT1  O
+ATOM   2665  H1  TIP3W1722      -6.190 -22.853  18.490  1.00  0.00      WT1  H
+ATOM   2666  H2  TIP3W1722      -5.614 -23.917  17.558  1.00  0.00      WT1  H
+ATOM   2667  OH2 TIP3W1723     -13.389 -28.032  -7.230  1.00  0.00      WT1  O
+ATOM   2668  H1  TIP3W1723     -13.423 -28.817  -7.807  1.00  0.00      WT1  H
+ATOM   2669  H2  TIP3W1723     -14.070 -28.240  -6.590  1.00  0.00      WT1  H
+ATOM   2670  OH2 TIP3W1725     -20.165 -28.632 -18.136  1.00  0.00      WT1  O
+ATOM   2671  H1  TIP3W1725     -19.902 -29.473 -18.542  1.00  0.00      WT1  H
+ATOM   2672  H2  TIP3W1725     -19.367 -28.067 -18.146  1.00  0.00      WT1  H
+ATOM   2673  OH2 TIP3W1727      -4.212 -25.836   1.110  1.00  0.00      WT1  O
+ATOM   2674  H1  TIP3W1727      -4.956 -25.582   0.516  1.00  0.00      WT1  H
+ATOM   2675  H2  TIP3W1727      -4.613 -26.576   1.666  1.00  0.00      WT1  H
+ATOM   2676  OH2 TIP3W1728     -17.650  28.165 -11.104  1.00  0.00      WT1  O
+ATOM   2677  H1  TIP3W1728     -17.622  29.122 -10.983  1.00  0.00      WT1  H
+ATOM   2678  H2  TIP3W1728     -16.724  28.057 -11.503  1.00  0.00      WT1  H
+ATOM   2679  OH2 TIP3W1729     -15.792 -25.532  -0.197  1.00  0.00      WT1  O
+ATOM   2680  H1  TIP3W1729     -15.420 -24.592  -0.101  1.00  0.00      WT1  H
+ATOM   2681  H2  TIP3W1729     -16.752 -25.378  -0.158  1.00  0.00      WT1  H
+ATOM   2682  OH2 TIP3W1730     -11.068 -30.266  -8.359  1.00  0.00      WT1  O
+ATOM   2683  H1  TIP3W1730     -11.230 -29.638  -9.093  1.00  0.00      WT1  H
+ATOM   2684  H2  TIP3W1730     -10.241 -30.680  -8.611  1.00  0.00      WT1  H
+ATOM   2685  OH2 TIP3W1731      -4.885  28.869  -3.339  1.00  0.00      WT1  O
+ATOM   2686  H1  TIP3W1731      -5.537  28.285  -2.983  1.00  0.00      WT1  H
+ATOM   2687  H2  TIP3W1731      -4.917  28.603  -4.289  1.00  0.00      WT1  H
+ATOM   2688  OH2 TIP3W1732     -15.707  26.983  18.366  1.00  0.00      WT1  O
+ATOM   2689  H1  TIP3W1732     -16.467  26.921  17.655  1.00  0.00      WT1  H
+ATOM   2690  H2  TIP3W1732     -16.044  26.320  19.018  1.00  0.00      WT1  H
+ATOM   2691  OH2 TIP3W1733     -19.412 -30.823  -6.218  1.00  0.00      WT1  O
+ATOM   2692  H1  TIP3W1733     -20.216 -30.330  -6.384  1.00  0.00      WT1  H
+ATOM   2693  H2  TIP3W1733     -19.316 -31.446  -6.942  1.00  0.00      WT1  H
+ATOM   2694  OH2 TIP3W1734       0.488  26.001   2.270  1.00  0.00      WT1  O
+ATOM   2695  H1  TIP3W1734       0.688  25.257   1.657  1.00  0.00      WT1  H
+ATOM   2696  H2  TIP3W1734      -0.450  26.033   2.379  1.00  0.00      WT1  H
+ATOM   2697  OH2 TIP3W1735       0.997 -22.731  13.373  1.00  0.00      WT1  O
+ATOM   2698  H1  TIP3W1735       0.537 -22.209  12.731  1.00  0.00      WT1  H
+ATOM   2699  H2  TIP3W1735       1.440 -23.358  12.846  1.00  0.00      WT1  H
+ATOM   2700  OH2 TIP3W1737     -19.949  17.432  14.415  1.00  0.00      WT1  O
+ATOM   2701  H1  TIP3W1737     -19.262  17.120  15.004  1.00  0.00      WT1  H
+ATOM   2702  H2  TIP3W1737     -20.219  18.305  14.818  1.00  0.00      WT1  H
+ATOM   2703  OH2 TIP3W1738      -7.941  29.402  -4.956  1.00  0.00      WT1  O
+ATOM   2704  H1  TIP3W1738      -8.331  30.065  -5.508  1.00  0.00      WT1  H
+ATOM   2705  H2  TIP3W1738      -8.388  29.558  -4.104  1.00  0.00      WT1  H
+ATOM   2706  OH2 TIP3W1744      -2.767 -31.222 -16.773  1.00  0.00      WT1  O
+ATOM   2707  H1  TIP3W1744      -2.232 -30.764 -17.442  1.00  0.00      WT1  H
+ATOM   2708  H2  TIP3W1744      -2.819 -32.175 -17.095  1.00  0.00      WT1  H
+ATOM   2709  OH2 TIP3W1746     -11.738 -22.336  -4.563  1.00  0.00      WT1  O
+ATOM   2710  H1  TIP3W1746     -12.241 -21.930  -5.287  1.00  0.00      WT1  H
+ATOM   2711  H2  TIP3W1746     -10.923 -21.856  -4.556  1.00  0.00      WT1  H
+ATOM   2712  OH2 TIP3W1749      -4.716  23.546  -3.682  1.00  0.00      WT1  O
+ATOM   2713  H1  TIP3W1749      -4.426  22.647  -3.973  1.00  0.00      WT1  H
+ATOM   2714  H2  TIP3W1749      -5.659  23.454  -3.896  1.00  0.00      WT1  H
+ATOM   2715  OH2 TIP3W1750     -15.525  -7.435 -20.651  1.00  0.00      WT1  O
+ATOM   2716  H1  TIP3W1750     -14.601  -7.147 -20.757  1.00  0.00      WT1  H
+ATOM   2717  H2  TIP3W1750     -15.435  -8.404 -20.749  1.00  0.00      WT1  H
+ATOM   2718  OH2 TIP3W1751     -18.485  18.384 -22.194  1.00  0.00      WT1  O
+ATOM   2719  H1  TIP3W1751     -18.276  18.005 -21.352  1.00  0.00      WT1  H
+ATOM   2720  H2  TIP3W1751     -18.641  17.625 -22.798  1.00  0.00      WT1  H
+ATOM   2721  OH2 TIP3W1752     -10.517 -23.641  -0.112  1.00  0.00      WT1  O
+ATOM   2722  H1  TIP3W1752     -10.563 -23.117   0.694  1.00  0.00      WT1  H
+ATOM   2723  H2  TIP3W1752     -10.996 -24.451   0.206  1.00  0.00      WT1  H
+ATOM   2724  OH2 TIP3W1755      -1.502 -29.139  11.161  1.00  0.00      WT1  O
+ATOM   2725  H1  TIP3W1755      -2.154 -29.641  10.650  1.00  0.00      WT1  H
+ATOM   2726  H2  TIP3W1755      -1.721 -29.316  12.031  1.00  0.00      WT1  H
+ATOM   2727  OH2 TIP3W1757     -13.872 -21.553   3.146  1.00  0.00      WT1  O
+ATOM   2728  H1  TIP3W1757     -12.895 -21.847   3.170  1.00  0.00      WT1  H
+ATOM   2729  H2  TIP3W1757     -14.187 -21.596   4.093  1.00  0.00      WT1  H
+ATOM   2730  OH2 TIP3W1764     -17.445 -30.796 -22.695  1.00  0.00      WT1  O
+ATOM   2731  H1  TIP3W1764     -17.889 -31.297 -21.960  1.00  0.00      WT1  H
+ATOM   2732  H2  TIP3W1764     -16.555 -31.105 -22.608  1.00  0.00      WT1  H
+ATOM   2733  OH2 TIP3W1766      -4.655 -18.035 -11.600  1.00  0.00      WT1  O
+ATOM   2734  H1  TIP3W1766      -5.576 -17.983 -11.907  1.00  0.00      WT1  H
+ATOM   2735  H2  TIP3W1766      -4.660 -17.451 -10.795  1.00  0.00      WT1  H
+ATOM   2736  OH2 TIP3W1767      -0.161  26.638 -17.722  1.00  0.00      WT1  O
+ATOM   2737  H1  TIP3W1767      -1.093  26.686 -17.805  1.00  0.00      WT1  H
+ATOM   2738  H2  TIP3W1767       0.126  27.399 -18.175  1.00  0.00      WT1  H
+ATOM   2739  OH2 TIP3W1769     -22.018  30.996  -8.775  1.00  0.00      WT1  O
+ATOM   2740  H1  TIP3W1769     -22.365  30.283  -9.333  1.00  0.00      WT1  H
+ATOM   2741  H2  TIP3W1769     -21.481  30.534  -8.102  1.00  0.00      WT1  H
+ATOM   2742  OH2 TIP3W1770      -5.918  31.394  -2.707  1.00  0.00      WT1  O
+ATOM   2743  H1  TIP3W1770      -5.599  30.465  -2.827  1.00  0.00      WT1  H
+ATOM   2744  H2  TIP3W1770      -5.939  31.530  -1.780  1.00  0.00      WT1  H
+ATOM   2745  OH2 TIP3W1771     -20.077 -28.902 -10.284  1.00  0.00      WT1  O
+ATOM   2746  H1  TIP3W1771     -20.472 -28.269 -10.879  1.00  0.00      WT1  H
+ATOM   2747  H2  TIP3W1771     -19.871 -29.695 -10.811  1.00  0.00      WT1  H
+ATOM   2748  OH2 TIP3W1772      -8.686 -31.141   8.431  1.00  0.00      WT1  O
+ATOM   2749  H1  TIP3W1772      -7.954 -31.738   8.648  1.00  0.00      WT1  H
+ATOM   2750  H2  TIP3W1772      -8.319 -30.665   7.637  1.00  0.00      WT1  H
+ATOM   2751  OH2 TIP3W1773      -8.232 -31.055  -9.190  1.00  0.00      WT1  O
+ATOM   2752  H1  TIP3W1773      -7.892 -31.784  -8.629  1.00  0.00      WT1  H
+ATOM   2753  H2  TIP3W1773      -8.013 -30.212  -8.768  1.00  0.00      WT1  H
+ATOM   2754  OH2 TIP3W1774      -4.057  29.097   4.640  1.00  0.00      WT1  O
+ATOM   2755  H1  TIP3W1774      -3.272  28.615   4.358  1.00  0.00      WT1  H
+ATOM   2756  H2  TIP3W1774      -3.745  30.052   4.612  1.00  0.00      WT1  H
+ATOM   2757  OH2 TIP3W1775     -20.673 -31.001   4.474  1.00  0.00      WT1  O
+ATOM   2758  H1  TIP3W1775     -20.865 -30.980   5.443  1.00  0.00      WT1  H
+ATOM   2759  H2  TIP3W1775     -20.247 -30.108   4.380  1.00  0.00      WT1  H
+ATOM   2760  OH2 TIP3W1776     -15.578 -27.883  13.567  1.00  0.00      WT1  O
+ATOM   2761  H1  TIP3W1776     -16.316 -27.347  13.894  1.00  0.00      WT1  H
+ATOM   2762  H2  TIP3W1776     -14.841 -27.396  13.941  1.00  0.00      WT1  H
+ATOM   2763  OH2 TIP3W1777     -20.239  31.227   5.958  1.00  0.00      WT1  O
+ATOM   2764  H1  TIP3W1777     -19.751  31.594   6.692  1.00  0.00      WT1  H
+ATOM   2765  H2  TIP3W1777     -20.882  30.665   6.382  1.00  0.00      WT1  H
+ATOM   2766  OH2 TIP3W1778     -20.148 -26.403  12.906  1.00  0.00      WT1  O
+ATOM   2767  H1  TIP3W1778     -20.617 -26.882  13.559  1.00  0.00      WT1  H
+ATOM   2768  H2  TIP3W1778     -20.854 -26.389  12.197  1.00  0.00      WT1  H
+ATOM   2769  OH2 TIP3W1780      -3.803  30.158  17.116  1.00  0.00      WT1  O
+ATOM   2770  H1  TIP3W1780      -3.664  30.257  18.093  1.00  0.00      WT1  H
+ATOM   2771  H2  TIP3W1780      -3.013  30.624  16.769  1.00  0.00      WT1  H
+ATOM   2772  OH2 TIP3W1784      -9.282  24.571 -21.600  1.00  0.00      WT1  O
+ATOM   2773  H1  TIP3W1784      -8.563  24.528 -22.276  1.00  0.00      WT1  H
+ATOM   2774  H2  TIP3W1784      -9.313  25.471 -21.328  1.00  0.00      WT1  H
+ATOM   2775  OH2 TIP3W1785     -16.815  22.218  -7.723  1.00  0.00      WT1  O
+ATOM   2776  H1  TIP3W1785     -17.288  22.018  -8.488  1.00  0.00      WT1  H
+ATOM   2777  H2  TIP3W1785     -17.508  22.425  -7.115  1.00  0.00      WT1  H
+ATOM   2778  OH2 TIP3W1788      -8.008  -8.918  -5.344  1.00  0.00      WT1  O
+ATOM   2779  H1  TIP3W1788      -7.110  -9.140  -5.333  1.00  0.00      WT1  H
+ATOM   2780  H2  TIP3W1788      -8.227  -8.923  -4.423  1.00  0.00      WT1  H
+ATOM   2781  OH2 TIP3W1789     -17.125 -25.653 -21.251  1.00  0.00      WT1  O
+ATOM   2782  H1  TIP3W1789     -16.174 -25.780 -21.176  1.00  0.00      WT1  H
+ATOM   2783  H2  TIP3W1789     -17.377 -26.451 -21.760  1.00  0.00      WT1  H
+ATOM   2784  OH2 TIP3W1790      -4.523 -17.970  -6.282  1.00  0.00      WT1  O
+ATOM   2785  H1  TIP3W1790      -3.847 -18.519  -5.821  1.00  0.00      WT1  H
+ATOM   2786  H2  TIP3W1790      -5.402 -18.430  -6.236  1.00  0.00      WT1  H
+ATOM   2787  OH2 TIP3W1791     -12.859  31.558 -15.489  1.00  0.00      WT1  O
+ATOM   2788  H1  TIP3W1791     -13.630  30.980 -15.426  1.00  0.00      WT1  H
+ATOM   2789  H2  TIP3W1791     -13.081  32.066 -16.235  1.00  0.00      WT1  H
+ATOM   2790  OH2 TIP3W1793      -5.759  27.613  -5.740  1.00  0.00      WT1  O
+ATOM   2791  H1  TIP3W1793      -6.392  27.005  -5.283  1.00  0.00      WT1  H
+ATOM   2792  H2  TIP3W1793      -6.230  28.461  -5.870  1.00  0.00      WT1  H
+ATOM   2793  OH2 TIP3W1794      -7.287 -31.036   1.537  1.00  0.00      WT1  O
+ATOM   2794  H1  TIP3W1794      -7.730 -30.692   0.755  1.00  0.00      WT1  H
+ATOM   2795  H2  TIP3W1794      -6.358 -30.880   1.333  1.00  0.00      WT1  H
+ATOM   2796  OH2 TIP3W1795      -8.485 -30.505  -0.878  1.00  0.00      WT1  O
+ATOM   2797  H1  TIP3W1795      -7.700 -30.009  -1.192  1.00  0.00      WT1  H
+ATOM   2798  H2  TIP3W1795      -8.478 -31.366  -1.381  1.00  0.00      WT1  H
+ATOM   2799  OH2 TIP3W1796      -1.578 -27.346  -4.737  1.00  0.00      WT1  O
+ATOM   2800  H1  TIP3W1796      -2.202 -27.386  -3.987  1.00  0.00      WT1  H
+ATOM   2801  H2  TIP3W1796      -1.078 -28.197  -4.567  1.00  0.00      WT1  H
+ATOM   2802  OH2 TIP3W1797     -11.926  28.904   9.033  1.00  0.00      WT1  O
+ATOM   2803  H1  TIP3W1797     -11.133  28.513   8.631  1.00  0.00      WT1  H
+ATOM   2804  H2  TIP3W1797     -11.741  28.811   9.972  1.00  0.00      WT1  H
+ATOM   2805  OH2 TIP3W1798      -8.466 -13.410  10.707  1.00  0.00      WT1  O
+ATOM   2806  H1  TIP3W1798      -9.311 -13.219  11.133  1.00  0.00      WT1  H
+ATOM   2807  H2  TIP3W1798      -7.898 -12.610  10.964  1.00  0.00      WT1  H
+ATOM   2808  OH2 TIP3W1799      -6.221  26.571   4.147  1.00  0.00      WT1  O
+ATOM   2809  H1  TIP3W1799      -6.875  25.867   4.289  1.00  0.00      WT1  H
+ATOM   2810  H2  TIP3W1799      -5.583  26.391   4.845  1.00  0.00      WT1  H
+ATOM   2811  OH2 TIP3W1808       2.348 -22.288   0.394  1.00  0.00      WT1  O
+ATOM   2812  H1  TIP3W1808       2.538 -23.028   0.931  1.00  0.00      WT1  H
+ATOM   2813  H2  TIP3W1808       1.671 -21.868   0.875  1.00  0.00      WT1  H
+ATOM   2814  OH2 TIP3W1810       8.081 -10.930 -21.762  1.00  0.00      WT1  O
+ATOM   2815  H1  TIP3W1810       8.014 -10.324 -20.975  1.00  0.00      WT1  H
+ATOM   2816  H2  TIP3W1810       7.142 -11.164 -21.920  1.00  0.00      WT1  H
+ATOM   2817  OH2 TIP3W1811       8.081 -27.405 -15.305  1.00  0.00      WT1  O
+ATOM   2818  H1  TIP3W1811       7.421 -26.755 -15.636  1.00  0.00      WT1  H
+ATOM   2819  H2  TIP3W1811       8.818 -27.277 -15.948  1.00  0.00      WT1  H
+ATOM   2820  OH2 TIP3W1812     -17.143 -22.951   5.607  1.00  0.00      WT1  O
+ATOM   2821  H1  TIP3W1812     -17.957 -22.464   5.447  1.00  0.00      WT1  H
+ATOM   2822  H2  TIP3W1812     -17.459 -23.694   6.102  1.00  0.00      WT1  H
+ATOM   2823  OH2 TIP3W1813     -16.444 -20.549  -7.142  1.00  0.00      WT1  O
+ATOM   2824  H1  TIP3W1813     -16.824 -19.765  -7.519  1.00  0.00      WT1  H
+ATOM   2825  H2  TIP3W1813     -17.020 -21.261  -7.533  1.00  0.00      WT1  H
+ATOM   2826  OH2 TIP3W1814     -11.399 -13.303  -4.513  1.00  0.00      WT1  O
+ATOM   2827  H1  TIP3W1814     -10.557 -13.841  -4.331  1.00  0.00      WT1  H
+ATOM   2828  H2  TIP3W1814     -12.012 -13.634  -3.830  1.00  0.00      WT1  H
+ATOM   2829  OH2 TIP3W1815     -14.655 -12.672   4.811  1.00  0.00      WT1  O
+ATOM   2830  H1  TIP3W1815     -15.356 -12.450   4.197  1.00  0.00      WT1  H
+ATOM   2831  H2  TIP3W1815     -14.743 -12.011   5.559  1.00  0.00      WT1  H
+ATOM   2832  OH2 TIP3W1816     -12.681  -7.959  -2.010  1.00  0.00      WT1  O
+ATOM   2833  H1  TIP3W1816     -12.132  -8.038  -1.180  1.00  0.00      WT1  H
+ATOM   2834  H2  TIP3W1816     -13.490  -8.420  -1.826  1.00  0.00      WT1  H
+ATOM   2835  OH2 TIP3W1817      -3.435 -20.640  13.417  1.00  0.00      WT1  O
+ATOM   2836  H1  TIP3W1817      -4.217 -20.820  14.005  1.00  0.00      WT1  H
+ATOM   2837  H2  TIP3W1817      -3.870 -20.633  12.537  1.00  0.00      WT1  H
+ATOM   2838  OH2 TIP3W1818     -15.326 -27.799  17.810  1.00  0.00      WT1  O
+ATOM   2839  H1  TIP3W1818     -15.120 -27.338  16.987  1.00  0.00      WT1  H
+ATOM   2840  H2  TIP3W1818     -14.577 -27.486  18.344  1.00  0.00      WT1  H
+ATOM   2841  OH2 TIP3W1819     -16.095 -22.785  22.160  1.00  0.00      WT1  O
+ATOM   2842  H1  TIP3W1819     -16.715 -22.609  22.922  1.00  0.00      WT1  H
+ATOM   2843  H2  TIP3W1819     -16.717 -23.272  21.520  1.00  0.00      WT1  H
+ATOM   2844  OH2 TIP3W1820     -13.785 -29.073   6.415  1.00  0.00      WT1  O
+ATOM   2845  H1  TIP3W1820     -13.804 -30.022   6.594  1.00  0.00      WT1  H
+ATOM   2846  H2  TIP3W1820     -13.073 -28.990   5.799  1.00  0.00      WT1  H
+ATOM   2847  OH2 TIP3W1821      -6.646 -21.371  12.830  1.00  0.00      WT1  O
+ATOM   2848  H1  TIP3W1821      -6.173 -21.744  12.053  1.00  0.00      WT1  H
+ATOM   2849  H2  TIP3W1821      -6.237 -21.904  13.478  1.00  0.00      WT1  H
+ATOM   2850  OH2 TIP3W1824      -0.063 -30.249 -21.696  1.00  0.00      WT1  O
+ATOM   2851  H1  TIP3W1824      -0.154 -30.335 -22.648  1.00  0.00      WT1  H
+ATOM   2852  H2  TIP3W1824      -0.468 -31.086 -21.333  1.00  0.00      WT1  H
+ATOM   2853  OH2 TIP3W1829     -10.806 -18.898 -22.211  1.00  0.00      WT1  O
+ATOM   2854  H1  TIP3W1829     -10.275 -18.985 -21.400  1.00  0.00      WT1  H
+ATOM   2855  H2  TIP3W1829     -10.207 -18.591 -22.894  1.00  0.00      WT1  H
+ATOM   2856  OH2 TIP3W1830      -9.176 -18.611 -19.988  1.00  0.00      WT1  O
+ATOM   2857  H1  TIP3W1830      -9.726 -19.065 -19.242  1.00  0.00      WT1  H
+ATOM   2858  H2  TIP3W1830      -8.208 -18.783 -19.708  1.00  0.00      WT1  H
+ATOM   2859  OH2 TIP3W1831     -15.272 -32.179 -14.042  1.00  0.00      WT1  O
+ATOM   2860  H1  TIP3W1831     -15.139 -32.211 -15.037  1.00  0.00      WT1  H
+ATOM   2861  H2  TIP3W1831     -14.367 -32.071 -13.768  1.00  0.00      WT1  H
+ATOM   2862  OH2 TIP3W1832      -4.155 -22.549  -2.054  1.00  0.00      WT1  O
+ATOM   2863  H1  TIP3W1832      -4.366 -22.487  -3.034  1.00  0.00      WT1  H
+ATOM   2864  H2  TIP3W1832      -3.583 -23.369  -2.008  1.00  0.00      WT1  H
+ATOM   2865  OH2 TIP3W1833     -12.647 -22.214  13.856  1.00  0.00      WT1  O
+ATOM   2866  H1  TIP3W1833     -12.481 -21.653  14.686  1.00  0.00      WT1  H
+ATOM   2867  H2  TIP3W1833     -12.418 -21.573  13.170  1.00  0.00      WT1  H
+ATOM   2868  OH2 TIP3W1835     -10.980  -4.698  -5.587  1.00  0.00      WT1  O
+ATOM   2869  H1  TIP3W1835     -10.890  -5.623  -5.639  1.00  0.00      WT1  H
+ATOM   2870  H2  TIP3W1835     -10.740  -4.557  -4.676  1.00  0.00      WT1  H
+ATOM   2871  OH2 TIP3W1836      -6.655 -22.267  -0.715  1.00  0.00      WT1  O
+ATOM   2872  H1  TIP3W1836      -5.782 -22.456  -1.007  1.00  0.00      WT1  H
+ATOM   2873  H2  TIP3W1836      -7.133 -21.980  -1.549  1.00  0.00      WT1  H
+ATOM   2874  OH2 TIP3W1837     -13.323  -4.133 -10.771  1.00  0.00      WT1  O
+ATOM   2875  H1  TIP3W1837     -13.640  -3.521 -10.146  1.00  0.00      WT1  H
+ATOM   2876  H2  TIP3W1837     -13.789  -3.875 -11.609  1.00  0.00      WT1  H
+ATOM   2877  OH2 TIP3W1838      -1.388 -21.055  -1.032  1.00  0.00      WT1  O
+ATOM   2878  H1  TIP3W1838      -1.153 -21.757  -0.440  1.00  0.00      WT1  H
+ATOM   2879  H2  TIP3W1838      -2.105 -21.348  -1.604  1.00  0.00      WT1  H
+ATOM   2880  OH2 TIP3W1839      -8.183 -25.569  10.434  1.00  0.00      WT1  O
+ATOM   2881  H1  TIP3W1839      -8.972 -25.889  10.079  1.00  0.00      WT1  H
+ATOM   2882  H2  TIP3W1839      -7.699 -26.401  10.584  1.00  0.00      WT1  H
+ATOM   2883  OH2 TIP3W1840       3.131 -15.360   8.390  1.00  0.00      WT1  O
+ATOM   2884  H1  TIP3W1840       3.278 -14.472   8.189  1.00  0.00      WT1  H
+ATOM   2885  H2  TIP3W1840       3.981 -15.818   8.413  1.00  0.00      WT1  H
+ATOM   2886  OH2 TIP3W1841      -9.112 -18.221  15.587  1.00  0.00      WT1  O
+ATOM   2887  H1  TIP3W1841      -9.820 -17.614  15.937  1.00  0.00      WT1  H
+ATOM   2888  H2  TIP3W1841      -8.598 -17.556  15.145  1.00  0.00      WT1  H
+ATOM   2889  OH2 TIP3W1842     -10.760 -23.134  23.059  1.00  0.00      WT1  O
+ATOM   2890  H1  TIP3W1842     -10.079 -23.711  22.888  1.00  0.00      WT1  H
+ATOM   2891  H2  TIP3W1842     -11.226 -23.066  22.193  1.00  0.00      WT1  H
+ATOM   2892  OH2 TIP3W1844      -7.142 -21.733  17.191  1.00  0.00      WT1  O
+ATOM   2893  H1  TIP3W1844      -7.623 -20.940  17.390  1.00  0.00      WT1  H
+ATOM   2894  H2  TIP3W1844      -7.749 -22.243  16.707  1.00  0.00      WT1  H
+ATOM   2895  OH2 TIP3W1847      -9.206  -3.377 -20.384  1.00  0.00      WT1  O
+ATOM   2896  H1  TIP3W1847      -9.916  -3.274 -19.708  1.00  0.00      WT1  H
+ATOM   2897  H2  TIP3W1847      -9.392  -2.612 -21.011  1.00  0.00      WT1  H
+ATOM   2898  OH2 TIP3W1850     -11.885  -7.585 -15.655  1.00  0.00      WT1  O
+ATOM   2899  H1  TIP3W1850     -10.961  -7.899 -15.578  1.00  0.00      WT1  H
+ATOM   2900  H2  TIP3W1850     -12.209  -7.689 -14.718  1.00  0.00      WT1  H
+ATOM   2901  OH2 TIP3W1851      -1.740 -12.045 -18.453  1.00  0.00      WT1  O
+ATOM   2902  H1  TIP3W1851      -1.776 -11.561 -17.550  1.00  0.00      WT1  H
+ATOM   2903  H2  TIP3W1851      -1.746 -13.018 -18.259  1.00  0.00      WT1  H
+ATOM   2904  OH2 TIP3W1852     -12.558  -8.379 -13.187  1.00  0.00      WT1  O
+ATOM   2905  H1  TIP3W1852     -12.511  -9.275 -12.770  1.00  0.00      WT1  H
+ATOM   2906  H2  TIP3W1852     -12.546  -7.780 -12.409  1.00  0.00      WT1  H
+ATOM   2907  OH2 TIP3W1853     -22.297 -21.869  -9.726  1.00  0.00      WT1  O
+ATOM   2908  H1  TIP3W1853     -22.300 -21.470 -10.592  1.00  0.00      WT1  H
+ATOM   2909  H2  TIP3W1853     -21.324 -22.050  -9.525  1.00  0.00      WT1  H
+ATOM   2910  OH2 TIP3W1854      -6.372 -24.560 -18.428  1.00  0.00      WT1  O
+ATOM   2911  H1  TIP3W1854      -7.332 -24.415 -18.033  1.00  0.00      WT1  H
+ATOM   2912  H2  TIP3W1854      -6.681 -25.015 -19.198  1.00  0.00      WT1  H
+ATOM   2913  OH2 TIP3W1856     -10.146 -20.000 -17.824  1.00  0.00      WT1  O
+ATOM   2914  H1  TIP3W1856     -10.934 -20.520 -18.089  1.00  0.00      WT1  H
+ATOM   2915  H2  TIP3W1856      -9.693 -20.540 -17.217  1.00  0.00      WT1  H
+ATOM   2916  OH2 TIP3W1857       0.854 -14.031  19.843  1.00  0.00      WT1  O
+ATOM   2917  H1  TIP3W1857       0.175 -14.451  19.234  1.00  0.00      WT1  H
+ATOM   2918  H2  TIP3W1857       0.765 -14.451  20.710  1.00  0.00      WT1  H
+ATOM   2919  OH2 TIP3W1858     -19.250 -24.645  10.950  1.00  0.00      WT1  O
+ATOM   2920  H1  TIP3W1858     -20.030 -24.771  10.392  1.00  0.00      WT1  H
+ATOM   2921  H2  TIP3W1858     -19.381 -25.289  11.639  1.00  0.00      WT1  H
+ATOM   2922  OH2 TIP3W1859     -18.235 -24.627   7.543  1.00  0.00      WT1  O
+ATOM   2923  H1  TIP3W1859     -19.167 -24.676   7.847  1.00  0.00      WT1  H
+ATOM   2924  H2  TIP3W1859     -17.836 -25.313   8.077  1.00  0.00      WT1  H
+ATOM   2925  OH2 TIP3W1860     -11.250 -14.980   2.275  1.00  0.00      WT1  O
+ATOM   2926  H1  TIP3W1860     -10.467 -15.359   2.656  1.00  0.00      WT1  H
+ATOM   2927  H2  TIP3W1860     -11.343 -15.521   1.421  1.00  0.00      WT1  H
+ATOM   2928  OH2 TIP3W1862      12.531 -28.025  10.498  1.00  0.00      WT1  O
+ATOM   2929  H1  TIP3W1862      12.345 -28.916  10.288  1.00  0.00      WT1  H
+ATOM   2930  H2  TIP3W1862      13.297 -28.108  11.060  1.00  0.00      WT1  H
+ATOM   2931  OH2 TIP3W1864     -18.105 -15.982  19.405  1.00  0.00      WT1  O
+ATOM   2932  H1  TIP3W1864     -18.126 -16.884  19.894  1.00  0.00      WT1  H
+ATOM   2933  H2  TIP3W1864     -17.268 -15.576  19.704  1.00  0.00      WT1  H
+ATOM   2934  OH2 TIP3W1866      -9.749 -16.973   6.562  1.00  0.00      WT1  O
+ATOM   2935  H1  TIP3W1866      -9.922 -15.983   6.633  1.00  0.00      WT1  H
+ATOM   2936  H2  TIP3W1866     -10.644 -17.346   6.757  1.00  0.00      WT1  H
+ATOM   2937  OH2 TIP3W1870      -3.774  -3.067 -20.445  1.00  0.00      WT1  O
+ATOM   2938  H1  TIP3W1870      -3.703  -3.013 -19.517  1.00  0.00      WT1  H
+ATOM   2939  H2  TIP3W1870      -4.655  -3.548 -20.647  1.00  0.00      WT1  H
+ATOM   2940  OH2 TIP3W1871     -15.618 -20.778 -20.841  1.00  0.00      WT1  O
+ATOM   2941  H1  TIP3W1871     -16.011 -21.511 -21.387  1.00  0.00      WT1  H
+ATOM   2942  H2  TIP3W1871     -15.503 -20.117 -21.604  1.00  0.00      WT1  H
+ATOM   2943  OH2 TIP3W1872       8.211 -17.089 -16.411  1.00  0.00      WT1  O
+ATOM   2944  H1  TIP3W1872       8.570 -16.359 -15.955  1.00  0.00      WT1  H
+ATOM   2945  H2  TIP3W1872       7.548 -16.760 -16.984  1.00  0.00      WT1  H
+ATOM   2946  OH2 TIP3W1873      -9.053 -21.857 -16.034  1.00  0.00      WT1  O
+ATOM   2947  H1  TIP3W1873      -9.978 -22.098 -15.704  1.00  0.00      WT1  H
+ATOM   2948  H2  TIP3W1873      -8.578 -21.467 -15.269  1.00  0.00      WT1  H
+ATOM   2949  OH2 TIP3W1874      -9.543 -13.576  -0.261  1.00  0.00      WT1  O
+ATOM   2950  H1  TIP3W1874      -9.147 -14.471  -0.208  1.00  0.00      WT1  H
+ATOM   2951  H2  TIP3W1874     -10.447 -13.643  -0.049  1.00  0.00      WT1  H
+ATOM   2952  OH2 TIP3W1875      -9.718  -7.528 -18.868  1.00  0.00      WT1  O
+ATOM   2953  H1  TIP3W1875      -9.408  -7.017 -18.077  1.00  0.00      WT1  H
+ATOM   2954  H2  TIP3W1875      -9.397  -8.398 -18.691  1.00  0.00      WT1  H
+ATOM   2955  OH2 TIP3W1876     -12.455  -3.554  -1.250  1.00  0.00      WT1  O
+ATOM   2956  H1  TIP3W1876     -13.153  -2.871  -1.043  1.00  0.00      WT1  H
+ATOM   2957  H2  TIP3W1876     -12.236  -3.925  -0.393  1.00  0.00      WT1  H
+ATOM   2958  OH2 TIP3W1878       0.720 -24.596  -1.118  1.00  0.00      WT1  O
+ATOM   2959  H1  TIP3W1878       0.049 -24.521  -0.405  1.00  0.00      WT1  H
+ATOM   2960  H2  TIP3W1878       1.374 -25.241  -0.784  1.00  0.00      WT1  H
+ATOM   2961  OH2 TIP3W1879     -18.574 -12.485  17.358  1.00  0.00      WT1  O
+ATOM   2962  H1  TIP3W1879     -18.358 -13.411  17.039  1.00  0.00      WT1  H
+ATOM   2963  H2  TIP3W1879     -17.771 -12.240  17.810  1.00  0.00      WT1  H
+ATOM   2964  OH2 TIP3W1880     -22.250 -18.928  10.110  1.00  0.00      WT1  O
+ATOM   2965  H1  TIP3W1880     -22.522 -18.684   9.212  1.00  0.00      WT1  H
+ATOM   2966  H2  TIP3W1880     -21.274 -18.890  10.090  1.00  0.00      WT1  H
+ATOM   2967  OH2 TIP3W1881      -4.878 -11.637 -10.325  1.00  0.00      WT1  O
+ATOM   2968  H1  TIP3W1881      -5.882 -11.626 -10.414  1.00  0.00      WT1  H
+ATOM   2969  H2  TIP3W1881      -4.692 -12.459  -9.871  1.00  0.00      WT1  H
+ATOM   2970  OH2 TIP3W1882     -17.472 -11.974  21.777  1.00  0.00      WT1  O
+ATOM   2971  H1  TIP3W1882     -17.853 -12.327  22.587  1.00  0.00      WT1  H
+ATOM   2972  H2  TIP3W1882     -18.226 -11.686  21.201  1.00  0.00      WT1  H
+ATOM   2973  OH2 TIP3W1883     -14.723  -8.793  11.978  1.00  0.00      WT1  O
+ATOM   2974  H1  TIP3W1883     -15.250  -9.196  12.698  1.00  0.00      WT1  H
+ATOM   2975  H2  TIP3W1883     -14.206  -8.037  12.382  1.00  0.00      WT1  H
+ATOM   2976  OH2 TIP3W1885       2.378 -18.531 -20.325  1.00  0.00      WT1  O
+ATOM   2977  H1  TIP3W1885       1.625 -19.208 -20.321  1.00  0.00      WT1  H
+ATOM   2978  H2  TIP3W1885       2.571 -18.351 -21.284  1.00  0.00      WT1  H
+ATOM   2979  OH2 TIP3W1891     -11.524  -3.133 -19.008  1.00  0.00      WT1  O
+ATOM   2980  H1  TIP3W1891     -12.353  -3.303 -18.522  1.00  0.00      WT1  H
+ATOM   2981  H2  TIP3W1891     -10.850  -3.396 -18.355  1.00  0.00      WT1  H
+ATOM   2982  OH2 TIP3W1892     -17.707   1.638 -13.197  1.00  0.00      WT1  O
+ATOM   2983  H1  TIP3W1892     -17.403   2.003 -14.057  1.00  0.00      WT1  H
+ATOM   2984  H2  TIP3W1892     -17.231   2.289 -12.560  1.00  0.00      WT1  H
+ATOM   2985  OH2 TIP3W1894     -10.880 -16.596  -6.365  1.00  0.00      WT1  O
+ATOM   2986  H1  TIP3W1894     -11.694 -16.060  -6.604  1.00  0.00      WT1  H
+ATOM   2987  H2  TIP3W1894     -10.242 -15.941  -6.032  1.00  0.00      WT1  H
+ATOM   2988  OH2 TIP3W1895       3.951 -18.503  -7.702  1.00  0.00      WT1  O
+ATOM   2989  H1  TIP3W1895       3.779 -17.905  -7.017  1.00  0.00      WT1  H
+ATOM   2990  H2  TIP3W1895       4.823 -18.925  -7.501  1.00  0.00      WT1  H
+ATOM   2991  OH2 TIP3W1896       0.608 -12.196 -12.781  1.00  0.00      WT1  O
+ATOM   2992  H1  TIP3W1896       0.701 -12.545 -11.854  1.00  0.00      WT1  H
+ATOM   2993  H2  TIP3W1896       1.317 -11.538 -12.921  1.00  0.00      WT1  H
+ATOM   2994  OH2 TIP3W1897     -19.587  -8.570  -3.147  1.00  0.00      WT1  O
+ATOM   2995  H1  TIP3W1897     -20.001  -7.840  -3.575  1.00  0.00      WT1  H
+ATOM   2996  H2  TIP3W1897     -18.619  -8.446  -3.331  1.00  0.00      WT1  H
+ATOM   2997  OH2 TIP3W1898     -18.862  -6.823   0.349  1.00  0.00      WT1  O
+ATOM   2998  H1  TIP3W1898     -18.651  -5.943   0.028  1.00  0.00      WT1  H
+ATOM   2999  H2  TIP3W1898     -18.276  -6.899   1.120  1.00  0.00      WT1  H
+ATOM   3000  OH2 TIP3W1899      -6.325 -14.628  12.470  1.00  0.00      WT1  O
+ATOM   3001  H1  TIP3W1899      -5.522 -14.416  12.013  1.00  0.00      WT1  H
+ATOM   3002  H2  TIP3W1899      -6.979 -14.143  11.963  1.00  0.00      WT1  H
+ATOM   3003  OH2 TIP3W1900      -8.065 -15.811   0.862  1.00  0.00      WT1  O
+ATOM   3004  H1  TIP3W1900      -8.212 -16.407   1.614  1.00  0.00      WT1  H
+ATOM   3005  H2  TIP3W1900      -8.531 -16.275   0.153  1.00  0.00      WT1  H
+ATOM   3006  OH2 TIP3W1901     -11.045 -16.079  11.141  1.00  0.00      WT1  O
+ATOM   3007  H1  TIP3W1901     -11.279 -15.565  11.949  1.00  0.00      WT1  H
+ATOM   3008  H2  TIP3W1901     -10.074 -16.197  11.243  1.00  0.00      WT1  H
+ATOM   3009  OH2 TIP3W1902     -13.157 -10.516  10.039  1.00  0.00      WT1  O
+ATOM   3010  H1  TIP3W1902     -13.538  -9.930  10.720  1.00  0.00      WT1  H
+ATOM   3011  H2  TIP3W1902     -12.642  -9.877   9.519  1.00  0.00      WT1  H
+ATOM   3012  OH2 TIP3W1906     -13.411 -23.260  17.207  1.00  0.00      WT1  O
+ATOM   3013  H1  TIP3W1906     -13.881 -23.024  16.448  1.00  0.00      WT1  H
+ATOM   3014  H2  TIP3W1906     -14.163 -23.568  17.799  1.00  0.00      WT1  H
+ATOM   3015  OH2 TIP3W1907      -1.854 -16.840  14.751  1.00  0.00      WT1  O
+ATOM   3016  H1  TIP3W1907      -2.245 -16.768  13.854  1.00  0.00      WT1  H
+ATOM   3017  H2  TIP3W1907      -1.569 -17.743  14.725  1.00  0.00      WT1  H
+ATOM   3018  OH2 TIP3W1911     -10.944 -13.377 -18.328  1.00  0.00      WT1  O
+ATOM   3019  H1  TIP3W1911     -11.834 -13.621 -17.985  1.00  0.00      WT1  H
+ATOM   3020  H2  TIP3W1911     -11.052 -13.260 -19.297  1.00  0.00      WT1  H
+ATOM   3021  OH2 TIP3W1912      -9.036 -10.885 -13.629  1.00  0.00      WT1  O
+ATOM   3022  H1  TIP3W1912      -9.307 -10.663 -14.539  1.00  0.00      WT1  H
+ATOM   3023  H2  TIP3W1912      -8.727  -9.988 -13.280  1.00  0.00      WT1  H
+ATOM   3024  OH2 TIP3W1913      -1.489   0.453 -18.494  1.00  0.00      WT1  O
+ATOM   3025  H1  TIP3W1913      -1.733   1.371 -18.589  1.00  0.00      WT1  H
+ATOM   3026  H2  TIP3W1913      -2.310  -0.052 -18.585  1.00  0.00      WT1  H
+ATOM   3027  OH2 TIP3W1914     -10.585 -11.530  -9.086  1.00  0.00      WT1  O
+ATOM   3028  H1  TIP3W1914     -10.526 -10.841  -8.420  1.00  0.00      WT1  H
+ATOM   3029  H2  TIP3W1914     -11.400 -11.303  -9.565  1.00  0.00      WT1  H
+ATOM   3030  OH2 TIP3W1915      -9.772 -14.501 -15.811  1.00  0.00      WT1  O
+ATOM   3031  H1  TIP3W1915      -9.207 -14.997 -16.506  1.00  0.00      WT1  H
+ATOM   3032  H2  TIP3W1915     -10.623 -14.413 -16.240  1.00  0.00      WT1  H
+ATOM   3033  OH2 TIP3W1916     -13.423   2.070   1.654  1.00  0.00      WT1  O
+ATOM   3034  H1  TIP3W1916     -12.792   1.312   1.460  1.00  0.00      WT1  H
+ATOM   3035  H2  TIP3W1916     -14.085   1.944   0.913  1.00  0.00      WT1  H
+ATOM   3036  OH2 TIP3W1918     -21.222   1.694 -13.818  1.00  0.00      WT1  O
+ATOM   3037  H1  TIP3W1918     -22.164   1.830 -13.889  1.00  0.00      WT1  H
+ATOM   3038  H2  TIP3W1918     -20.833   2.290 -14.501  1.00  0.00      WT1  H
+ATOM   3039  OH2 TIP3W1919      -8.577  -6.730  -1.465  1.00  0.00      WT1  O
+ATOM   3040  H1  TIP3W1919      -8.317  -7.468  -1.993  1.00  0.00      WT1  H
+ATOM   3041  H2  TIP3W1919      -9.414  -6.515  -1.922  1.00  0.00      WT1  H
+ATOM   3042  OH2 TIP3W1920     -12.090 -14.139  13.080  1.00  0.00      WT1  O
+ATOM   3043  H1  TIP3W1920     -12.120 -13.674  13.944  1.00  0.00      WT1  H
+ATOM   3044  H2  TIP3W1920     -12.869 -14.706  13.085  1.00  0.00      WT1  H
+ATOM   3045  OH2 TIP3W1921     -17.312  -6.155  17.326  1.00  0.00      WT1  O
+ATOM   3046  H1  TIP3W1921     -16.423  -5.912  17.003  1.00  0.00      WT1  H
+ATOM   3047  H2  TIP3W1921     -17.423  -7.027  16.936  1.00  0.00      WT1  H
+ATOM   3048  OH2 TIP3W1922      -0.403 -19.338   7.657  1.00  0.00      WT1  O
+ATOM   3049  H1  TIP3W1922       0.029 -18.484   7.725  1.00  0.00      WT1  H
+ATOM   3050  H2  TIP3W1922       0.220 -19.793   7.071  1.00  0.00      WT1  H
+ATOM   3051  OH2 TIP3W1923     -14.476  -1.664  -0.202  1.00  0.00      WT1  O
+ATOM   3052  H1  TIP3W1923     -15.418  -1.504  -0.225  1.00  0.00      WT1  H
+ATOM   3053  H2  TIP3W1923     -14.380  -2.156   0.622  1.00  0.00      WT1  H
+ATOM   3054  OH2 TIP3W1924      -5.229   0.168   2.157  1.00  0.00      WT1  O
+ATOM   3055  H1  TIP3W1924      -5.885   0.794   1.800  1.00  0.00      WT1  H
+ATOM   3056  H2  TIP3W1924      -4.561   0.742   2.578  1.00  0.00      WT1  H
+ATOM   3057  OH2 TIP3W1925     -18.161 -10.517  14.932  1.00  0.00      WT1  O
+ATOM   3058  H1  TIP3W1925     -18.337 -10.768  15.912  1.00  0.00      WT1  H
+ATOM   3059  H2  TIP3W1925     -18.665 -11.288  14.481  1.00  0.00      WT1  H
+ATOM   3060  OH2 TIP3W1926     -10.069  -5.329  20.381  1.00  0.00      WT1  O
+ATOM   3061  H1  TIP3W1926     -10.172  -6.141  19.939  1.00  0.00      WT1  H
+ATOM   3062  H2  TIP3W1926     -10.481  -4.733  19.737  1.00  0.00      WT1  H
+ATOM   3063  OH2 TIP3W1934      -5.153   2.434 -19.049  1.00  0.00      WT1  O
+ATOM   3064  H1  TIP3W1934      -5.835   3.095 -18.737  1.00  0.00      WT1  H
+ATOM   3065  H2  TIP3W1934      -5.614   1.988 -19.790  1.00  0.00      WT1  H
+ATOM   3066  OH2 TIP3W1935      -4.591  -7.205 -12.771  1.00  0.00      WT1  O
+ATOM   3067  H1  TIP3W1935      -3.733  -6.859 -12.933  1.00  0.00      WT1  H
+ATOM   3068  H2  TIP3W1935      -4.428  -7.965 -12.120  1.00  0.00      WT1  H
+ATOM   3069  OH2 TIP3W1936      -6.898  -6.788  -8.168  1.00  0.00      WT1  O
+ATOM   3070  H1  TIP3W1936      -7.878  -6.632  -8.281  1.00  0.00      WT1  H
+ATOM   3071  H2  TIP3W1936      -6.860  -7.719  -8.497  1.00  0.00      WT1  H
+ATOM   3072  OH2 TIP3W1937     -11.142  -2.949  -7.726  1.00  0.00      WT1  O
+ATOM   3073  H1  TIP3W1937     -10.897  -3.403  -6.922  1.00  0.00      WT1  H
+ATOM   3074  H2  TIP3W1937     -12.072  -3.136  -7.745  1.00  0.00      WT1  H
+ATOM   3075  OH2 TIP3W1938      -6.575 -27.302  -2.132  1.00  0.00      WT1  O
+ATOM   3076  H1  TIP3W1938      -6.497 -28.240  -2.095  1.00  0.00      WT1  H
+ATOM   3077  H2  TIP3W1938      -7.452 -27.255  -2.500  1.00  0.00      WT1  H
+ATOM   3078  OH2 TIP3W1939     -19.908  -0.414   0.581  1.00  0.00      WT1  O
+ATOM   3079  H1  TIP3W1939     -20.405  -1.108   1.052  1.00  0.00      WT1  H
+ATOM   3080  H2  TIP3W1939     -20.650   0.120   0.148  1.00  0.00      WT1  H
+ATOM   3081  OH2 TIP3W1940      -3.509 -16.170   8.606  1.00  0.00      WT1  O
+ATOM   3082  H1  TIP3W1940      -4.078 -16.340   7.767  1.00  0.00      WT1  H
+ATOM   3083  H2  TIP3W1940      -2.681 -15.855   8.158  1.00  0.00      WT1  H
+ATOM   3084  OH2 TIP3W1942      -5.294   3.763  13.697  1.00  0.00      WT1  O
+ATOM   3085  H1  TIP3W1942      -5.310   3.913  14.674  1.00  0.00      WT1  H
+ATOM   3086  H2  TIP3W1942      -6.157   4.219  13.461  1.00  0.00      WT1  H
+ATOM   3087  OH2 TIP3W1943      -3.028  -4.079  15.742  1.00  0.00      WT1  O
+ATOM   3088  H1  TIP3W1943      -3.450  -4.126  14.892  1.00  0.00      WT1  H
+ATOM   3089  H2  TIP3W1943      -3.772  -3.834  16.347  1.00  0.00      WT1  H
+ATOM   3090  OH2 TIP3W1944      -2.689  -8.148  18.721  1.00  0.00      WT1  O
+ATOM   3091  H1  TIP3W1944      -3.490  -8.733  18.760  1.00  0.00      WT1  H
+ATOM   3092  H2  TIP3W1944      -2.173  -8.520  19.427  1.00  0.00      WT1  H
+ATOM   3093  OH2 TIP3W1945      -5.981  -9.436  20.085  1.00  0.00      WT1  O
+ATOM   3094  H1  TIP3W1945      -6.600 -10.115  19.734  1.00  0.00      WT1  H
+ATOM   3095  H2  TIP3W1945      -6.169  -9.302  21.010  1.00  0.00      WT1  H
+ATOM   3096  OH2 TIP3W1946     -13.843   6.212   9.527  1.00  0.00      WT1  O
+ATOM   3097  H1  TIP3W1946     -13.644   6.516  10.383  1.00  0.00      WT1  H
+ATOM   3098  H2  TIP3W1946     -13.588   5.254   9.523  1.00  0.00      WT1  H
+ATOM   3099  OH2 TIP3W1947     -10.699 -16.144  19.730  1.00  0.00      WT1  O
+ATOM   3100  H1  TIP3W1947     -10.474 -16.479  20.609  1.00  0.00      WT1  H
+ATOM   3101  H2  TIP3W1947     -10.394 -15.208  19.828  1.00  0.00      WT1  H
+ATOM   3102  OH2 TIP3W1948     -11.396 -20.041  15.993  1.00  0.00      WT1  O
+ATOM   3103  H1  TIP3W1948     -11.385 -20.593  16.762  1.00  0.00      WT1  H
+ATOM   3104  H2  TIP3W1948     -10.466 -19.716  15.938  1.00  0.00      WT1  H
+ATOM   3105  OH2 TIP3W1949     -19.715 -11.754   6.221  1.00  0.00      WT1  O
+ATOM   3106  H1  TIP3W1949     -19.471 -12.628   5.941  1.00  0.00      WT1  H
+ATOM   3107  H2  TIP3W1949     -20.469 -11.997   6.700  1.00  0.00      WT1  H
+ATOM   3108  OH2 TIP3W1950      -6.854  -3.567 -18.240  1.00  0.00      WT1  O
+ATOM   3109  H1  TIP3W1950      -7.794  -3.384 -18.382  1.00  0.00      WT1  H
+ATOM   3110  H2  TIP3W1950      -6.681  -4.196 -18.951  1.00  0.00      WT1  H
+ATOM   3111  OH2 TIP3W1952      -6.597 -12.656 -18.332  1.00  0.00      WT1  O
+ATOM   3112  H1  TIP3W1952      -6.634 -11.775 -18.734  1.00  0.00      WT1  H
+ATOM   3113  H2  TIP3W1952      -7.029 -13.197 -19.006  1.00  0.00      WT1  H
+ATOM   3114  OH2 TIP3W1953     -11.452   0.223 -19.200  1.00  0.00      WT1  O
+ATOM   3115  H1  TIP3W1953     -12.128  -0.112 -18.471  1.00  0.00      WT1  H
+ATOM   3116  H2  TIP3W1953     -11.419   1.170 -19.073  1.00  0.00      WT1  H
+ATOM   3117  OH2 TIP3W1954     -12.381  -1.744 -14.593  1.00  0.00      WT1  O
+ATOM   3118  H1  TIP3W1954     -12.357  -1.457 -13.646  1.00  0.00      WT1  H
+ATOM   3119  H2  TIP3W1954     -11.642  -2.356 -14.685  1.00  0.00      WT1  H
+ATOM   3120  OH2 TIP3W1955     -16.201  -6.752 -15.711  1.00  0.00      WT1  O
+ATOM   3121  H1  TIP3W1955     -16.001  -6.568 -16.655  1.00  0.00      WT1  H
+ATOM   3122  H2  TIP3W1955     -16.861  -6.070 -15.464  1.00  0.00      WT1  H
+ATOM   3123  OH2 TIP3W1960     -18.214  -3.557  16.498  1.00  0.00      WT1  O
+ATOM   3124  H1  TIP3W1960     -18.200  -4.309  17.116  1.00  0.00      WT1  H
+ATOM   3125  H2  TIP3W1960     -18.849  -3.885  15.875  1.00  0.00      WT1  H
+ATOM   3126  OH2 TIP3W1961     -11.569  -8.607   0.402  1.00  0.00      WT1  O
+ATOM   3127  H1  TIP3W1961     -11.822  -9.044   1.277  1.00  0.00      WT1  H
+ATOM   3128  H2  TIP3W1961     -10.618  -8.375   0.569  1.00  0.00      WT1  H
+ATOM   3129  OH2 TIP3W1963      -0.626   1.562  10.716  1.00  0.00      WT1  O
+ATOM   3130  H1  TIP3W1963      -0.042   0.934  11.178  1.00  0.00      WT1  H
+ATOM   3131  H2  TIP3W1963      -1.531   1.465  11.104  1.00  0.00      WT1  H
+ATOM   3132  OH2 TIP3W1965     -20.468 -19.984  12.590  1.00  0.00      WT1  O
+ATOM   3133  H1  TIP3W1965     -21.229 -20.576  12.619  1.00  0.00      WT1  H
+ATOM   3134  H2  TIP3W1965     -20.146 -20.136  11.643  1.00  0.00      WT1  H
+ATOM   3135  OH2 TIP3W1966      -3.989 -14.720  20.720  1.00  0.00      WT1  O
+ATOM   3136  H1  TIP3W1966      -4.427 -13.920  21.056  1.00  0.00      WT1  H
+ATOM   3137  H2  TIP3W1966      -4.488 -15.428  21.076  1.00  0.00      WT1  H
+ATOM   3138  OH2 TIP3W1967     -16.668 -16.573   6.736  1.00  0.00      WT1  O
+ATOM   3139  H1  TIP3W1967     -15.979 -15.850   6.490  1.00  0.00      WT1  H
+ATOM   3140  H2  TIP3W1967     -16.758 -16.598   7.723  1.00  0.00      WT1  H
+ATOM   3141  OH2 TIP3W1968     -15.529   7.976  21.250  1.00  0.00      WT1  O
+ATOM   3142  H1  TIP3W1968     -16.419   7.802  21.542  1.00  0.00      WT1  H
+ATOM   3143  H2  TIP3W1968     -15.057   7.357  21.715  1.00  0.00      WT1  H
+ATOM   3144  OH2 TIP3W1969     -16.557  -0.793  21.346  1.00  0.00      WT1  O
+ATOM   3145  H1  TIP3W1969     -17.461  -0.723  21.338  1.00  0.00      WT1  H
+ATOM   3146  H2  TIP3W1969     -16.399  -1.694  21.117  1.00  0.00      WT1  H
+ATOM   3147  OH2 TIP3W1976      -2.293   2.449 -21.655  1.00  0.00      WT1  O
+ATOM   3148  H1  TIP3W1976      -2.584   2.364 -22.587  1.00  0.00      WT1  H
+ATOM   3149  H2  TIP3W1976      -2.657   1.661 -21.228  1.00  0.00      WT1  H
+ATOM   3150  OH2 TIP3W1977       1.102  -9.205 -19.091  1.00  0.00      WT1  O
+ATOM   3151  H1  TIP3W1977       0.817 -10.013 -19.643  1.00  0.00      WT1  H
+ATOM   3152  H2  TIP3W1977       1.207  -8.540 -19.815  1.00  0.00      WT1  H
+ATOM   3153  OH2 TIP3W1978     -20.742   8.839 -22.794  1.00  0.00      WT1  O
+ATOM   3154  H1  TIP3W1978     -21.612   9.120 -22.741  1.00  0.00      WT1  H
+ATOM   3155  H2  TIP3W1978     -20.798   7.983 -22.358  1.00  0.00      WT1  H
+ATOM   3156  OH2 TIP3W1980      -9.805   0.186   8.499  1.00  0.00      WT1  O
+ATOM   3157  H1  TIP3W1980     -10.656  -0.054   7.974  1.00  0.00      WT1  H
+ATOM   3158  H2  TIP3W1980      -9.510   1.031   8.158  1.00  0.00      WT1  H
+ATOM   3159  OH2 TIP3W1981      -3.384  12.480   5.459  1.00  0.00      WT1  O
+ATOM   3160  H1  TIP3W1981      -3.586  11.840   4.768  1.00  0.00      WT1  H
+ATOM   3161  H2  TIP3W1981      -3.435  12.003   6.262  1.00  0.00      WT1  H
+ATOM   3162  OH2 TIP3W1982      -3.619  -5.936  13.616  1.00  0.00      WT1  O
+ATOM   3163  H1  TIP3W1982      -3.450  -6.758  14.034  1.00  0.00      WT1  H
+ATOM   3164  H2  TIP3W1982      -3.876  -6.178  12.757  1.00  0.00      WT1  H
+ATOM   3165  OH2 TIP3W1984     -12.630  -0.488  13.900  1.00  0.00      WT1  O
+ATOM   3166  H1  TIP3W1984     -12.425   0.476  14.063  1.00  0.00      WT1  H
+ATOM   3167  H2  TIP3W1984     -12.702  -0.795  14.848  1.00  0.00      WT1  H
+ATOM   3168  OH2 TIP3W1986     -14.673   5.241   6.646  1.00  0.00      WT1  O
+ATOM   3169  H1  TIP3W1986     -14.131   5.967   6.237  1.00  0.00      WT1  H
+ATOM   3170  H2  TIP3W1986     -14.605   5.476   7.562  1.00  0.00      WT1  H
+ATOM   3171  OH2 TIP3W1988      -0.356  -4.212  16.435  1.00  0.00      WT1  O
+ATOM   3172  H1  TIP3W1988       0.028  -5.068  16.162  1.00  0.00      WT1  H
+ATOM   3173  H2  TIP3W1988      -1.249  -4.141  15.970  1.00  0.00      WT1  H
+ATOM   3174  OH2 TIP3W1989      -2.851   5.183  12.582  1.00  0.00      WT1  O
+ATOM   3175  H1  TIP3W1989      -3.562   4.624  12.153  1.00  0.00      WT1  H
+ATOM   3176  H2  TIP3W1989      -3.322   5.838  13.087  1.00  0.00      WT1  H
+ATOM   3177  OH2 TIP3W1993       0.105  -3.334 -17.044  1.00  0.00      WT1  O
+ATOM   3178  H1  TIP3W1993       0.663  -3.769 -17.656  1.00  0.00      WT1  H
+ATOM   3179  H2  TIP3W1993       0.108  -3.966 -16.275  1.00  0.00      WT1  H
+ATOM   3180  OH2 TIP3W1994     -17.375  -8.318  21.491  1.00  0.00      WT1  O
+ATOM   3181  H1  TIP3W1994     -18.069  -8.617  20.894  1.00  0.00      WT1  H
+ATOM   3182  H2  TIP3W1994     -17.460  -8.918  22.216  1.00  0.00      WT1  H
+ATOM   3183  OH2 TIP3W1998     -12.844   3.019 -14.957  1.00  0.00      WT1  O
+ATOM   3184  H1  TIP3W1998     -12.353   3.208 -14.146  1.00  0.00      WT1  H
+ATOM   3185  H2  TIP3W1998     -12.163   2.763 -15.677  1.00  0.00      WT1  H
+ATOM   3186  OH2 TIP3W1999     -13.107   0.775  -1.426  1.00  0.00      WT1  O
+ATOM   3187  H1  TIP3W1999     -13.893   1.318  -1.433  1.00  0.00      WT1  H
+ATOM   3188  H2  TIP3W1999     -13.400  -0.068  -1.063  1.00  0.00      WT1  H
+ATOM   3189  OH2 TIP3W2000     -18.944   9.385 -15.212  1.00  0.00      WT1  O
+ATOM   3190  H1  TIP3W2000     -19.648   9.565 -14.609  1.00  0.00      WT1  H
+ATOM   3191  H2  TIP3W2000     -18.785   8.433 -15.090  1.00  0.00      WT1  H
+ATOM   3192  OH2 TIP3W2001      10.597  15.095  -5.909  1.00  0.00      WT1  O
+ATOM   3193  H1  TIP3W2001      10.541  15.554  -6.699  1.00  0.00      WT1  H
+ATOM   3194  H2  TIP3W2001       9.668  14.909  -5.728  1.00  0.00      WT1  H
+ATOM   3195  OH2 TIP3W2002      -7.239  -2.237 -11.165  1.00  0.00      WT1  O
+ATOM   3196  H1  TIP3W2002      -6.851  -2.759 -11.895  1.00  0.00      WT1  H
+ATOM   3197  H2  TIP3W2002      -6.504  -2.009 -10.612  1.00  0.00      WT1  H
+ATOM   3198  OH2 TIP3W2003     -12.847  -0.971   3.384  1.00  0.00      WT1  O
+ATOM   3199  H1  TIP3W2003     -13.405  -1.754   3.460  1.00  0.00      WT1  H
+ATOM   3200  H2  TIP3W2003     -12.448  -1.031   2.469  1.00  0.00      WT1  H
+ATOM   3201  OH2 TIP3W2005      -4.272   9.376   7.043  1.00  0.00      WT1  O
+ATOM   3202  H1  TIP3W2005      -4.800   9.767   7.796  1.00  0.00      WT1  H
+ATOM   3203  H2  TIP3W2005      -3.803   8.545   7.374  1.00  0.00      WT1  H
+ATOM   3204  OH2 TIP3W2007      -7.299  10.467  19.662  1.00  0.00      WT1  O
+ATOM   3205  H1  TIP3W2007      -6.422  10.413  19.904  1.00  0.00      WT1  H
+ATOM   3206  H2  TIP3W2007      -7.608  11.195  20.091  1.00  0.00      WT1  H
+ATOM   3207  OH2 TIP3W2009      -2.017 -12.756  15.594  1.00  0.00      WT1  O
+ATOM   3208  H1  TIP3W2009      -1.639 -13.573  16.011  1.00  0.00      WT1  H
+ATOM   3209  H2  TIP3W2009      -1.893 -12.892  14.653  1.00  0.00      WT1  H
+ATOM   3210  OH2 TIP3W2011      -0.325  15.738  20.860  1.00  0.00      WT1  O
+ATOM   3211  H1  TIP3W2011      -0.243  14.992  21.480  1.00  0.00      WT1  H
+ATOM   3212  H2  TIP3W2011      -0.262  15.268  19.977  1.00  0.00      WT1  H
+ATOM   3213  OH2 TIP3W2014      -5.905   1.224 -21.394  1.00  0.00      WT1  O
+ATOM   3214  H1  TIP3W2014      -5.960   1.479 -22.309  1.00  0.00      WT1  H
+ATOM   3215  H2  TIP3W2014      -6.704   0.806 -21.190  1.00  0.00      WT1  H
+ATOM   3216  OH2 TIP3W2016     -13.983   8.616 -12.296  1.00  0.00      WT1  O
+ATOM   3217  H1  TIP3W2016     -14.945   8.637 -12.067  1.00  0.00      WT1  H
+ATOM   3218  H2  TIP3W2016     -13.881   9.200 -13.130  1.00  0.00      WT1  H
+ATOM   3219  OH2 TIP3W2018      -8.745   6.716 -12.704  1.00  0.00      WT1  O
+ATOM   3220  H1  TIP3W2018      -8.324   6.921 -13.531  1.00  0.00      WT1  H
+ATOM   3221  H2  TIP3W2018      -9.229   7.508 -12.468  1.00  0.00      WT1  H
+ATOM   3222  OH2 TIP3W2021      -8.736  -1.353  -7.260  1.00  0.00      WT1  O
+ATOM   3223  H1  TIP3W2021      -8.410  -0.874  -8.038  1.00  0.00      WT1  H
+ATOM   3224  H2  TIP3W2021      -9.278  -1.993  -7.744  1.00  0.00      WT1  H
+ATOM   3225  OH2 TIP3W2022     -18.927   4.538  -9.559  1.00  0.00      WT1  O
+ATOM   3226  H1  TIP3W2022     -19.217   4.287 -10.446  1.00  0.00      WT1  H
+ATOM   3227  H2  TIP3W2022     -17.975   4.461  -9.626  1.00  0.00      WT1  H
+ATOM   3228  OH2 TIP3W2023     -16.069  23.960   0.446  1.00  0.00      WT1  O
+ATOM   3229  H1  TIP3W2023     -16.915  24.432   0.499  1.00  0.00      WT1  H
+ATOM   3230  H2  TIP3W2023     -15.390  24.439   0.977  1.00  0.00      WT1  H
+ATOM   3231  OH2 TIP3W2024     -10.260  13.805  -1.339  1.00  0.00      WT1  O
+ATOM   3232  H1  TIP3W2024      -9.526  13.979  -1.880  1.00  0.00      WT1  H
+ATOM   3233  H2  TIP3W2024     -10.236  12.836  -1.305  1.00  0.00      WT1  H
+ATOM   3234  OH2 TIP3W2025     -18.860   2.146   1.281  1.00  0.00      WT1  O
+ATOM   3235  H1  TIP3W2025     -18.478   2.407   0.405  1.00  0.00      WT1  H
+ATOM   3236  H2  TIP3W2025     -19.219   1.289   1.009  1.00  0.00      WT1  H
+ATOM   3237  OH2 TIP3W2026       2.979   0.272  14.194  1.00  0.00      WT1  O
+ATOM   3238  H1  TIP3W2026       3.681  -0.372  13.881  1.00  0.00      WT1  H
+ATOM   3239  H2  TIP3W2026       2.905   0.845  13.397  1.00  0.00      WT1  H
+ATOM   3240  OH2 TIP3W2027       8.637   3.143  20.131  1.00  0.00      WT1  O
+ATOM   3241  H1  TIP3W2027       8.359   3.431  19.253  1.00  0.00      WT1  H
+ATOM   3242  H2  TIP3W2027       8.026   2.474  20.401  1.00  0.00      WT1  H
+ATOM   3243  OH2 TIP3W2028      -1.879  -2.873  18.275  1.00  0.00      WT1  O
+ATOM   3244  H1  TIP3W2028      -1.441  -3.582  17.780  1.00  0.00      WT1  H
+ATOM   3245  H2  TIP3W2028      -2.560  -3.357  18.749  1.00  0.00      WT1  H
+ATOM   3246  OH2 TIP3W2029       8.236   7.767  16.221  1.00  0.00      WT1  O
+ATOM   3247  H1  TIP3W2029       8.457   8.358  16.899  1.00  0.00      WT1  H
+ATOM   3248  H2  TIP3W2029       9.061   7.756  15.684  1.00  0.00      WT1  H
+ATOM   3249  OH2 TIP3W2031       6.852   3.966  15.799  1.00  0.00      WT1  O
+ATOM   3250  H1  TIP3W2031       7.390   4.397  15.149  1.00  0.00      WT1  H
+ATOM   3251  H2  TIP3W2031       7.489   3.992  16.547  1.00  0.00      WT1  H
+ATOM   3252  OH2 TIP3W2032      -8.419  18.189  14.126  1.00  0.00      WT1  O
+ATOM   3253  H1  TIP3W2032      -8.990  18.737  13.565  1.00  0.00      WT1  H
+ATOM   3254  H2  TIP3W2032      -7.637  18.125  13.578  1.00  0.00      WT1  H
+ATOM   3255  OH2 TIP3W2037     -10.056   5.268 -15.411  1.00  0.00      WT1  O
+ATOM   3256  H1  TIP3W2037      -9.344   5.956 -15.304  1.00  0.00      WT1  H
+ATOM   3257  H2  TIP3W2037     -10.910   5.873 -15.436  1.00  0.00      WT1  H
+ATOM   3258  OH2 TIP3W2038     -11.537   7.809 -15.703  1.00  0.00      WT1  O
+ATOM   3259  H1  TIP3W2038     -11.014   8.324 -15.071  1.00  0.00      WT1  H
+ATOM   3260  H2  TIP3W2038     -12.504   8.124 -15.534  1.00  0.00      WT1  H
+ATOM   3261  OH2 TIP3W2039      -0.085   6.399 -22.598  1.00  0.00      WT1  O
+ATOM   3262  H1  TIP3W2039      -0.941   6.017 -22.298  1.00  0.00      WT1  H
+ATOM   3263  H2  TIP3W2039      -0.128   7.259 -22.088  1.00  0.00      WT1  H
+ATOM   3264  OH2 TIP3W2040     -10.424   5.443 -19.203  1.00  0.00      WT1  O
+ATOM   3265  H1  TIP3W2040      -9.752   6.127 -18.858  1.00  0.00      WT1  H
+ATOM   3266  H2  TIP3W2040     -11.270   5.734 -18.753  1.00  0.00      WT1  H
+ATOM   3267  OH2 TIP3W2041     -11.590  13.917   2.618  1.00  0.00      WT1  O
+ATOM   3268  H1  TIP3W2041     -11.037  14.663   2.369  1.00  0.00      WT1  H
+ATOM   3269  H2  TIP3W2041     -11.710  13.986   3.575  1.00  0.00      WT1  H
+ATOM   3270  OH2 TIP3W2043      12.813   6.498 -11.683  1.00  0.00      WT1  O
+ATOM   3271  H1  TIP3W2043      13.248   5.667 -11.917  1.00  0.00      WT1  H
+ATOM   3272  H2  TIP3W2043      13.114   6.665 -10.769  1.00  0.00      WT1  H
+ATOM   3273  OH2 TIP3W2046      -4.508  20.988  -4.279  1.00  0.00      WT1  O
+ATOM   3274  H1  TIP3W2046      -5.063  20.304  -4.686  1.00  0.00      WT1  H
+ATOM   3275  H2  TIP3W2046      -3.785  20.497  -3.900  1.00  0.00      WT1  H
+ATOM   3276  OH2 TIP3W2047     -11.709  14.769   8.612  1.00  0.00      WT1  O
+ATOM   3277  H1  TIP3W2047     -11.379  14.128   9.194  1.00  0.00      WT1  H
+ATOM   3278  H2  TIP3W2047     -12.509  14.421   8.190  1.00  0.00      WT1  H
+ATOM   3279  OH2 TIP3W2048       4.960  13.570   9.131  1.00  0.00      WT1  O
+ATOM   3280  H1  TIP3W2048       4.292  13.985   9.659  1.00  0.00      WT1  H
+ATOM   3281  H2  TIP3W2048       5.500  13.104   9.826  1.00  0.00      WT1  H
+ATOM   3282  OH2 TIP3W2049     -15.898  -2.373  18.228  1.00  0.00      WT1  O
+ATOM   3283  H1  TIP3W2049     -16.686  -2.942  18.560  1.00  0.00      WT1  H
+ATOM   3284  H2  TIP3W2049     -16.277  -1.617  17.801  1.00  0.00      WT1  H
+ATOM   3285  OH2 TIP3W2050      -4.269   3.834  18.170  1.00  0.00      WT1  O
+ATOM   3286  H1  TIP3W2050      -3.755   3.058  18.426  1.00  0.00      WT1  H
+ATOM   3287  H2  TIP3W2050      -4.957   3.451  17.550  1.00  0.00      WT1  H
+ATOM   3288  OH2 TIP3W2052      -3.913   6.475  19.466  1.00  0.00      WT1  O
+ATOM   3289  H1  TIP3W2052      -4.412   6.913  18.807  1.00  0.00      WT1  H
+ATOM   3290  H2  TIP3W2052      -3.966   5.524  19.182  1.00  0.00      WT1  H
+ATOM   3291  OH2 TIP3W2053     -19.632  -0.962  20.331  1.00  0.00      WT1  O
+ATOM   3292  H1  TIP3W2053     -20.313  -0.969  20.938  1.00  0.00      WT1  H
+ATOM   3293  H2  TIP3W2053     -20.001  -0.461  19.597  1.00  0.00      WT1  H
+ATOM   3294  OH2 TIP3W2060     -16.013  11.261 -11.903  1.00  0.00      WT1  O
+ATOM   3295  H1  TIP3W2060     -15.281  11.629 -11.315  1.00  0.00      WT1  H
+ATOM   3296  H2  TIP3W2060     -15.859  11.773 -12.729  1.00  0.00      WT1  H
+ATOM   3297  OH2 TIP3W2061      -5.047   6.221  -7.801  1.00  0.00      WT1  O
+ATOM   3298  H1  TIP3W2061      -5.304   6.503  -8.645  1.00  0.00      WT1  H
+ATOM   3299  H2  TIP3W2061      -5.100   5.286  -7.894  1.00  0.00      WT1  H
+ATOM   3300  OH2 TIP3W2063     -16.861  14.330 -14.254  1.00  0.00      WT1  O
+ATOM   3301  H1  TIP3W2063     -16.657  15.284 -14.059  1.00  0.00      WT1  H
+ATOM   3302  H2  TIP3W2063     -17.785  14.201 -13.983  1.00  0.00      WT1  H
+ATOM   3303  OH2 TIP3W2064     -13.300  29.362 -10.372  1.00  0.00      WT1  O
+ATOM   3304  H1  TIP3W2064     -12.555  29.307  -9.776  1.00  0.00      WT1  H
+ATOM   3305  H2  TIP3W2064     -13.954  29.213  -9.662  1.00  0.00      WT1  H
+ATOM   3306  OH2 TIP3W2065       3.565  13.368  18.923  1.00  0.00      WT1  O
+ATOM   3307  H1  TIP3W2065       3.236  13.159  18.088  1.00  0.00      WT1  H
+ATOM   3308  H2  TIP3W2065       4.389  13.808  18.724  1.00  0.00      WT1  H
+ATOM   3309  OH2 TIP3W2066      -0.157  12.047  -6.124  1.00  0.00      WT1  O
+ATOM   3310  H1  TIP3W2066       0.632  12.517  -6.491  1.00  0.00      WT1  H
+ATOM   3311  H2  TIP3W2066      -0.496  11.699  -6.942  1.00  0.00      WT1  H
+ATOM   3312  OH2 TIP3W2067     -14.849  20.412   0.535  1.00  0.00      WT1  O
+ATOM   3313  H1  TIP3W2067     -14.524  20.592   1.436  1.00  0.00      WT1  H
+ATOM   3314  H2  TIP3W2067     -15.838  20.264   0.686  1.00  0.00      WT1  H
+ATOM   3315  OH2 TIP3W2068      -7.870  12.536   1.026  1.00  0.00      WT1  O
+ATOM   3316  H1  TIP3W2068      -7.572  13.024   0.237  1.00  0.00      WT1  H
+ATOM   3317  H2  TIP3W2068      -7.214  12.835   1.659  1.00  0.00      WT1  H
+ATOM   3318  OH2 TIP3W2069      -9.928  16.401   5.473  1.00  0.00      WT1  O
+ATOM   3319  H1  TIP3W2069      -9.409  16.275   4.663  1.00  0.00      WT1  H
+ATOM   3320  H2  TIP3W2069     -10.114  15.439   5.617  1.00  0.00      WT1  H
+ATOM   3321  OH2 TIP3W2070     -13.868   3.348   9.956  1.00  0.00      WT1  O
+ATOM   3322  H1  TIP3W2070     -14.316   2.902  10.681  1.00  0.00      WT1  H
+ATOM   3323  H2  TIP3W2070     -14.005   2.671   9.248  1.00  0.00      WT1  H
+ATOM   3324  OH2 TIP3W2072      -2.785  20.196  15.097  1.00  0.00      WT1  O
+ATOM   3325  H1  TIP3W2072      -2.846  19.200  15.061  1.00  0.00      WT1  H
+ATOM   3326  H2  TIP3W2072      -3.239  20.410  14.350  1.00  0.00      WT1  H
+ATOM   3327  OH2 TIP3W2073      -6.012  11.882  16.746  1.00  0.00      WT1  O
+ATOM   3328  H1  TIP3W2073      -6.855  12.079  16.353  1.00  0.00      WT1  H
+ATOM   3329  H2  TIP3W2073      -6.289  11.459  17.580  1.00  0.00      WT1  H
+ATOM   3330  OH2 TIP3W2079      -7.157   4.787 -20.117  1.00  0.00      WT1  O
+ATOM   3331  H1  TIP3W2079      -7.759   4.294 -20.590  1.00  0.00      WT1  H
+ATOM   3332  H2  TIP3W2079      -7.330   4.600 -19.131  1.00  0.00      WT1  H
+ATOM   3333  OH2 TIP3W2081      13.545  12.251 -18.332  1.00  0.00      WT1  O
+ATOM   3334  H1  TIP3W2081      13.110  12.081 -19.160  1.00  0.00      WT1  H
+ATOM   3335  H2  TIP3W2081      14.242  11.514 -18.421  1.00  0.00      WT1  H
+ATOM   3336  OH2 TIP3W2082      -0.323   6.381 -19.223  1.00  0.00      WT1  O
+ATOM   3337  H1  TIP3W2082       0.541   6.720 -19.361  1.00  0.00      WT1  H
+ATOM   3338  H2  TIP3W2082      -0.927   6.680 -20.029  1.00  0.00      WT1  H
+ATOM   3339  OH2 TIP3W2083     -21.065   5.164  -7.862  1.00  0.00      WT1  O
+ATOM   3340  H1  TIP3W2083     -20.344   5.079  -8.543  1.00  0.00      WT1  H
+ATOM   3341  H2  TIP3W2083     -20.646   5.774  -7.189  1.00  0.00      WT1  H
+ATOM   3342  OH2 TIP3W2084     -13.224   8.549 -20.962  1.00  0.00      WT1  O
+ATOM   3343  H1  TIP3W2084     -12.592   8.160 -21.568  1.00  0.00      WT1  H
+ATOM   3344  H2  TIP3W2084     -13.635   7.777 -20.611  1.00  0.00      WT1  H
+ATOM   3345  OH2 TIP3W2087      -0.078  28.534   9.036  1.00  0.00      WT1  O
+ATOM   3346  H1  TIP3W2087       0.509  28.108   8.453  1.00  0.00      WT1  H
+ATOM   3347  H2  TIP3W2087      -0.747  28.932   8.378  1.00  0.00      WT1  H
+ATOM   3348  OH2 TIP3W2088     -10.404  18.735  -2.721  1.00  0.00      WT1  O
+ATOM   3349  H1  TIP3W2088     -10.891  19.558  -2.627  1.00  0.00      WT1  H
+ATOM   3350  H2  TIP3W2088      -9.740  18.926  -2.016  1.00  0.00      WT1  H
+ATOM   3351  OH2 TIP3W2089      -9.398   9.833   8.452  1.00  0.00      WT1  O
+ATOM   3352  H1  TIP3W2089     -10.169   9.925   9.031  1.00  0.00      WT1  H
+ATOM   3353  H2  TIP3W2089      -8.722  10.342   8.905  1.00  0.00      WT1  H
+ATOM   3354  OH2 TIP3W2090     -14.648  15.462   1.526  1.00  0.00      WT1  O
+ATOM   3355  H1  TIP3W2090     -15.469  15.415   1.028  1.00  0.00      WT1  H
+ATOM   3356  H2  TIP3W2090     -14.113  14.767   1.034  1.00  0.00      WT1  H
+ATOM   3357  OH2 TIP3W2092     -15.595  12.742  13.107  1.00  0.00      WT1  O
+ATOM   3358  H1  TIP3W2092     -15.427  13.447  12.441  1.00  0.00      WT1  H
+ATOM   3359  H2  TIP3W2092     -16.347  12.270  12.750  1.00  0.00      WT1  H
+ATOM   3360  OH2 TIP3W2093     -13.969  20.697  22.396  1.00  0.00      WT1  O
+ATOM   3361  H1  TIP3W2093     -14.919  20.784  22.049  1.00  0.00      WT1  H
+ATOM   3362  H2  TIP3W2093     -13.620  21.634  22.237  1.00  0.00      WT1  H
+ATOM   3363  OH2 TIP3W2095     -15.920   7.868  17.011  1.00  0.00      WT1  O
+ATOM   3364  H1  TIP3W2095     -16.345   8.662  17.337  1.00  0.00      WT1  H
+ATOM   3365  H2  TIP3W2095     -15.404   8.225  16.312  1.00  0.00      WT1  H
+ATOM   3366  OH2 TIP3W2098     -14.280   5.660  21.803  1.00  0.00      WT1  O
+ATOM   3367  H1  TIP3W2098     -14.851   5.129  22.338  1.00  0.00      WT1  H
+ATOM   3368  H2  TIP3W2098     -13.730   4.995  21.333  1.00  0.00      WT1  H
+ATOM   3369  OH2 TIP3W2102      -5.491  18.770  -5.523  1.00  0.00      WT1  O
+ATOM   3370  H1  TIP3W2102      -4.737  18.483  -6.070  1.00  0.00      WT1  H
+ATOM   3371  H2  TIP3W2102      -5.386  18.256  -4.665  1.00  0.00      WT1  H
+ATOM   3372  OH2 TIP3W2103     -15.625   7.158  -8.575  1.00  0.00      WT1  O
+ATOM   3373  H1  TIP3W2103     -16.430   7.408  -8.254  1.00  0.00      WT1  H
+ATOM   3374  H2  TIP3W2103     -15.107   7.896  -8.190  1.00  0.00      WT1  H
+ATOM   3375  OH2 TIP3W2104     -13.153  22.729 -14.519  1.00  0.00      WT1  O
+ATOM   3376  H1  TIP3W2104     -12.911  21.852 -14.191  1.00  0.00      WT1  H
+ATOM   3377  H2  TIP3W2104     -13.215  23.296 -13.769  1.00  0.00      WT1  H
+ATOM   3378  OH2 TIP3W2105     -14.513  -4.021  -7.309  1.00  0.00      WT1  O
+ATOM   3379  H1  TIP3W2105     -14.715  -3.494  -8.097  1.00  0.00      WT1  H
+ATOM   3380  H2  TIP3W2105     -14.378  -3.299  -6.621  1.00  0.00      WT1  H
+ATOM   3381  OH2 TIP3W2106      14.781   9.527  -4.589  1.00  0.00      WT1  O
+ATOM   3382  H1  TIP3W2106      15.392   8.768  -4.468  1.00  0.00      WT1  H
+ATOM   3383  H2  TIP3W2106      14.601   9.423  -5.538  1.00  0.00      WT1  H
+ATOM   3384  OH2 TIP3W2107     -14.146  10.606   0.888  1.00  0.00      WT1  O
+ATOM   3385  H1  TIP3W2107     -13.653  11.125   0.242  1.00  0.00      WT1  H
+ATOM   3386  H2  TIP3W2107     -13.823   9.695   0.709  1.00  0.00      WT1  H
+ATOM   3387  OH2 TIP3W2108     -20.733  28.329  -5.531  1.00  0.00      WT1  O
+ATOM   3388  H1  TIP3W2108     -20.251  28.691  -6.342  1.00  0.00      WT1  H
+ATOM   3389  H2  TIP3W2108     -21.305  27.684  -5.948  1.00  0.00      WT1  H
+ATOM   3390  OH2 TIP3W2109      -5.707  14.024  13.864  1.00  0.00      WT1  O
+ATOM   3391  H1  TIP3W2109      -5.554  13.100  13.534  1.00  0.00      WT1  H
+ATOM   3392  H2  TIP3W2109      -5.377  14.068  14.798  1.00  0.00      WT1  H
+ATOM   3393  OH2 TIP3W2110       2.635  12.397   4.078  1.00  0.00      WT1  O
+ATOM   3394  H1  TIP3W2110       1.650  12.252   4.100  1.00  0.00      WT1  H
+ATOM   3395  H2  TIP3W2110       2.770  12.565   5.015  1.00  0.00      WT1  H
+ATOM   3396  OH2 TIP3W2111      12.497  28.367  18.511  1.00  0.00      WT1  O
+ATOM   3397  H1  TIP3W2111      12.817  27.533  18.922  1.00  0.00      WT1  H
+ATOM   3398  H2  TIP3W2111      12.592  28.233  17.531  1.00  0.00      WT1  H
+ATOM   3399  OH2 TIP3W2112     -10.877  26.618   3.224  1.00  0.00      WT1  O
+ATOM   3400  H1  TIP3W2112     -11.223  27.237   3.931  1.00  0.00      WT1  H
+ATOM   3401  H2  TIP3W2112      -9.976  26.939   3.031  1.00  0.00      WT1  H
+ATOM   3402  OH2 TIP3W2116     -17.298   9.263   8.201  1.00  0.00      WT1  O
+ATOM   3403  H1  TIP3W2116     -17.007   9.399   9.111  1.00  0.00      WT1  H
+ATOM   3404  H2  TIP3W2116     -16.621   8.712   7.770  1.00  0.00      WT1  H
+ATOM   3405  OH2 TIP3W2122     -11.951  29.797 -13.302  1.00  0.00      WT1  O
+ATOM   3406  H1  TIP3W2122     -12.422  29.745 -12.471  1.00  0.00      WT1  H
+ATOM   3407  H2  TIP3W2122     -12.484  30.429 -13.897  1.00  0.00      WT1  H
+ATOM   3408  OH2 TIP3W2123     -11.623 -30.670 -11.404  1.00  0.00      WT1  O
+ATOM   3409  H1  TIP3W2123     -12.267 -30.167 -11.860  1.00  0.00      WT1  H
+ATOM   3410  H2  TIP3W2123     -10.877 -30.240 -11.984  1.00  0.00      WT1  H
+ATOM   3411  OH2 TIP3W2124     -15.507  17.874 -10.027  1.00  0.00      WT1  O
+ATOM   3412  H1  TIP3W2124     -14.849  17.692 -10.716  1.00  0.00      WT1  H
+ATOM   3413  H2  TIP3W2124     -14.963  18.363  -9.392  1.00  0.00      WT1  H
+ATOM   3414  OH2 TIP3W2125     -14.902  24.319 -10.023  1.00  0.00      WT1  O
+ATOM   3415  H1  TIP3W2125     -14.926  23.331 -10.315  1.00  0.00      WT1  H
+ATOM   3416  H2  TIP3W2125     -15.266  24.372  -9.200  1.00  0.00      WT1  H
+ATOM   3417  OH2 TIP3W2126      -6.680  31.135 -15.554  1.00  0.00      WT1  O
+ATOM   3418  H1  TIP3W2126      -5.824  31.359 -15.081  1.00  0.00      WT1  H
+ATOM   3419  H2  TIP3W2126      -6.774  30.238 -15.319  1.00  0.00      WT1  H
+ATOM   3420  OH2 TIP3W2127     -21.604 -24.995   2.745  1.00  0.00      WT1  O
+ATOM   3421  H1  TIP3W2127     -21.344 -24.377   2.014  1.00  0.00      WT1  H
+ATOM   3422  H2  TIP3W2127     -21.626 -25.884   2.310  1.00  0.00      WT1  H
+ATOM   3423  OH2 TIP3W2128      -1.460  22.674  -3.769  1.00  0.00      WT1  O
+ATOM   3424  H1  TIP3W2128      -0.796  23.340  -3.519  1.00  0.00      WT1  H
+ATOM   3425  H2  TIP3W2128      -1.582  22.066  -3.006  1.00  0.00      WT1  H
+ATOM   3426  OH2 TIP3W2129     -17.157  16.317  -7.801  1.00  0.00      WT1  O
+ATOM   3427  H1  TIP3W2129     -17.235  17.112  -8.329  1.00  0.00      WT1  H
+ATOM   3428  H2  TIP3W2129     -16.950  16.683  -6.926  1.00  0.00      WT1  H
+ATOM   3429  OH2 TIP3W2131      -9.028  29.697  -2.452  1.00  0.00      WT1  O
+ATOM   3430  H1  TIP3W2131      -9.682  29.015  -2.514  1.00  0.00      WT1  H
+ATOM   3431  H2  TIP3W2131      -8.258  29.219  -2.093  1.00  0.00      WT1  H
+ATOM   3432  OH2 TIP3W2132     -21.764  17.708  18.590  1.00  0.00      WT1  O
+ATOM   3433  H1  TIP3W2132     -22.580  18.029  18.956  1.00  0.00      WT1  H
+ATOM   3434  H2  TIP3W2132     -21.541  18.449  18.036  1.00  0.00      WT1  H
+ATOM   3435  OH2 TIP3W2133      -7.793 -27.815  15.334  1.00  0.00      WT1  O
+ATOM   3436  H1  TIP3W2133      -8.136 -27.300  14.564  1.00  0.00      WT1  H
+ATOM   3437  H2  TIP3W2133      -7.752 -27.178  16.000  1.00  0.00      WT1  H
+ATOM   3438  OH2 TIP3W2135     -10.207   8.601  13.108  1.00  0.00      WT1  O
+ATOM   3439  H1  TIP3W2135      -9.680   9.382  12.688  1.00  0.00      WT1  H
+ATOM   3440  H2  TIP3W2135     -11.055   8.958  13.368  1.00  0.00      WT1  H
+ATOM   3441  OH2 TIP3W2136      -9.614  14.401  18.808  1.00  0.00      WT1  O
+ATOM   3442  H1  TIP3W2136      -8.675  14.544  18.596  1.00  0.00      WT1  H
+ATOM   3443  H2  TIP3W2136      -9.970  13.838  18.100  1.00  0.00      WT1  H
+ATOM   3444  OH2 TIP3W2138      -8.033  21.017   4.123  1.00  0.00      WT1  O
+ATOM   3445  H1  TIP3W2138      -7.541  21.757   4.558  1.00  0.00      WT1  H
+ATOM   3446  H2  TIP3W2138      -8.383  20.442   4.830  1.00  0.00      WT1  H
+ATOM   3447  OH2 TIP3W2143     -14.360  22.767 -19.451  1.00  0.00      WT1  O
+ATOM   3448  H1  TIP3W2143     -14.849  22.673 -18.563  1.00  0.00      WT1  H
+ATOM   3449  H2  TIP3W2143     -14.171  21.869 -19.659  1.00  0.00      WT1  H
+ATOM   3450  OH2 TIP3W2146     -14.744  27.828  -8.396  1.00  0.00      WT1  O
+ATOM   3451  H1  TIP3W2146     -15.116  27.221  -7.716  1.00  0.00      WT1  H
+ATOM   3452  H2  TIP3W2146     -14.689  27.240  -9.171  1.00  0.00      WT1  H
+ATOM   3453  OH2 TIP3W2147     -14.304 -24.599   4.014  1.00  0.00      WT1  O
+ATOM   3454  H1  TIP3W2147     -13.373 -24.250   4.374  1.00  0.00      WT1  H
+ATOM   3455  H2  TIP3W2147     -14.694 -24.946   4.819  1.00  0.00      WT1  H
+ATOM   3456  OH2 TIP3W2148     -11.661  23.949 -16.461  1.00  0.00      WT1  O
+ATOM   3457  H1  TIP3W2148     -11.051  23.520 -15.903  1.00  0.00      WT1  H
+ATOM   3458  H2  TIP3W2148     -12.522  23.589 -16.181  1.00  0.00      WT1  H
+ATOM   3459  OH2 TIP3W2150     -19.005  23.737  -6.709  1.00  0.00      WT1  O
+ATOM   3460  H1  TIP3W2150     -19.500  23.883  -5.843  1.00  0.00      WT1  H
+ATOM   3461  H2  TIP3W2150     -19.713  24.065  -7.330  1.00  0.00      WT1  H
+ATOM   3462  OH2 TIP3W2151      -3.880 -31.400  15.031  1.00  0.00      WT1  O
+ATOM   3463  H1  TIP3W2151      -4.611 -32.016  15.137  1.00  0.00      WT1  H
+ATOM   3464  H2  TIP3W2151      -4.165 -30.640  15.562  1.00  0.00      WT1  H
+ATOM   3465  OH2 TIP3W2152       2.483  31.306  -1.875  1.00  0.00      WT1  O
+ATOM   3466  H1  TIP3W2152       2.322  31.588  -0.966  1.00  0.00      WT1  H
+ATOM   3467  H2  TIP3W2152       1.485  31.198  -2.140  1.00  0.00      WT1  H
+ATOM   3468  OH2 TIP3W2153      -7.403  25.596   7.156  1.00  0.00      WT1  O
+ATOM   3469  H1  TIP3W2153      -7.019  26.496   7.246  1.00  0.00      WT1  H
+ATOM   3470  H2  TIP3W2153      -8.301  25.747   6.747  1.00  0.00      WT1  H
+ATOM   3471  OH2 TIP3W2154      -8.771  29.573  13.092  1.00  0.00      WT1  O
+ATOM   3472  H1  TIP3W2154      -9.070  29.415  14.033  1.00  0.00      WT1  H
+ATOM   3473  H2  TIP3W2154      -8.093  30.221  13.280  1.00  0.00      WT1  H
+ATOM   3474  OH2 TIP3W2155       5.459 -24.023   8.427  1.00  0.00      WT1  O
+ATOM   3475  H1  TIP3W2155       4.770 -23.446   7.998  1.00  0.00      WT1  H
+ATOM   3476  H2  TIP3W2155       4.873 -24.480   9.107  1.00  0.00      WT1  H
+ATOM   3477  OH2 TIP3W2156     -18.834  22.091  15.345  1.00  0.00      WT1  O
+ATOM   3478  H1  TIP3W2156     -19.133  21.450  14.750  1.00  0.00      WT1  H
+ATOM   3479  H2  TIP3W2156     -19.647  22.332  15.811  1.00  0.00      WT1  H
+ATOM   3480  OH2 TIP3W2158     -16.339  21.369  21.009  1.00  0.00      WT1  O
+ATOM   3481  H1  TIP3W2158     -17.228  21.518  21.349  1.00  0.00      WT1  H
+ATOM   3482  H2  TIP3W2158     -16.106  22.242  20.478  1.00  0.00      WT1  H
+ATOM   3483  OH2 TIP3W2163     -17.060 -24.038  -8.336  1.00  0.00      WT1  O
+ATOM   3484  H1  TIP3W2163     -17.636 -24.189  -9.122  1.00  0.00      WT1  H
+ATOM   3485  H2  TIP3W2163     -17.641 -23.488  -7.831  1.00  0.00      WT1  H
+ATOM   3486  OH2 TIP3W2165      -7.810 -27.468 -10.751  1.00  0.00      WT1  O
+ATOM   3487  H1  TIP3W2165      -7.950 -26.455 -10.942  1.00  0.00      WT1  H
+ATOM   3488  H2  TIP3W2165      -8.721 -27.695 -10.590  1.00  0.00      WT1  H
+ATOM   3489  OH2 TIP3W2166     -11.214  28.014 -19.583  1.00  0.00      WT1  O
+ATOM   3490  H1  TIP3W2166     -11.947  27.516 -19.141  1.00  0.00      WT1  H
+ATOM   3491  H2  TIP3W2166     -11.085  28.693 -18.954  1.00  0.00      WT1  H
+ATOM   3492  OH2 TIP3W2167     -15.057 -27.899 -21.798  1.00  0.00      WT1  O
+ATOM   3493  H1  TIP3W2167     -14.273 -27.825 -22.337  1.00  0.00      WT1  H
+ATOM   3494  H2  TIP3W2167     -15.803 -27.896 -22.426  1.00  0.00      WT1  H
+ATOM   3495  OH2 TIP3W2168      -5.211  14.849 -21.956  1.00  0.00      WT1  O
+ATOM   3496  H1  TIP3W2168      -5.339  15.235 -22.855  1.00  0.00      WT1  H
+ATOM   3497  H2  TIP3W2168      -4.742  15.588 -21.527  1.00  0.00      WT1  H
+ATOM   3498  OH2 TIP3W2169      -1.861  28.962  -3.174  1.00  0.00      WT1  O
+ATOM   3499  H1  TIP3W2169      -2.690  28.510  -2.945  1.00  0.00      WT1  H
+ATOM   3500  H2  TIP3W2169      -1.650  28.631  -4.019  1.00  0.00      WT1  H
+ATOM   3501  OH2 TIP3W2170      -2.867  26.260 -18.530  1.00  0.00      WT1  O
+ATOM   3502  H1  TIP3W2170      -3.512  26.805 -19.120  1.00  0.00      WT1  H
+ATOM   3503  H2  TIP3W2170      -3.428  25.721 -17.935  1.00  0.00      WT1  H
+ATOM   3504  OH2 TIP3W2171     -19.726  18.529   3.392  1.00  0.00      WT1  O
+ATOM   3505  H1  TIP3W2171     -19.531  19.048   4.205  1.00  0.00      WT1  H
+ATOM   3506  H2  TIP3W2171     -20.180  19.145   2.793  1.00  0.00      WT1  H
+ATOM   3507  OH2 TIP3W2172     -11.151 -31.571  -1.135  1.00  0.00      WT1  O
+ATOM   3508  H1  TIP3W2172     -10.728 -32.304  -1.537  1.00  0.00      WT1  H
+ATOM   3509  H2  TIP3W2172     -10.367 -31.126  -0.686  1.00  0.00      WT1  H
+ATOM   3510  OH2 TIP3W2173     -21.429  25.562  17.208  1.00  0.00      WT1  O
+ATOM   3511  H1  TIP3W2173     -21.301  26.568  17.160  1.00  0.00      WT1  H
+ATOM   3512  H2  TIP3W2173     -21.148  25.166  16.404  1.00  0.00      WT1  H
+ATOM   3513  OH2 TIP3W2174      -2.710  26.929  15.523  1.00  0.00      WT1  O
+ATOM   3514  H1  TIP3W2174      -2.510  27.257  16.423  1.00  0.00      WT1  H
+ATOM   3515  H2  TIP3W2174      -1.781  26.672  15.213  1.00  0.00      WT1  H
+ATOM   3516  OH2 TIP3W2176     -15.127  23.161  19.318  1.00  0.00      WT1  O
+ATOM   3517  H1  TIP3W2176     -14.292  22.662  19.176  1.00  0.00      WT1  H
+ATOM   3518  H2  TIP3W2176     -15.522  23.317  18.407  1.00  0.00      WT1  H
+ATOM   3519  OH2 TIP3W2177     -11.473  30.029  14.330  1.00  0.00      WT1  O
+ATOM   3520  H1  TIP3W2177     -11.426  29.050  14.330  1.00  0.00      WT1  H
+ATOM   3521  H2  TIP3W2177     -10.547  30.230  14.488  1.00  0.00      WT1  H
+ATOM   3522  OH2 TIP3W2178     -11.219  24.752  17.200  1.00  0.00      WT1  O
+ATOM   3523  H1  TIP3W2178     -11.945  25.423  17.102  1.00  0.00      WT1  H
+ATOM   3524  H2  TIP3W2178     -11.555  24.210  17.859  1.00  0.00      WT1  H
+ATOM   3525  OH2 TIP3W2183     -20.737  29.058 -12.779  1.00  0.00      WT1  O
+ATOM   3526  H1  TIP3W2183     -20.799  28.144 -12.858  1.00  0.00      WT1  H
+ATOM   3527  H2  TIP3W2183     -21.064  29.368 -13.676  1.00  0.00      WT1  H
+ATOM   3528  OH2 TIP3W2185      -3.578 -30.210  -3.333  1.00  0.00      WT1  O
+ATOM   3529  H1  TIP3W2185      -3.650 -29.321  -3.769  1.00  0.00      WT1  H
+ATOM   3530  H2  TIP3W2185      -3.054 -30.696  -4.033  1.00  0.00      WT1  H
+ATOM   3531  OH2 TIP3W2186       1.462 -27.019  -6.461  1.00  0.00      WT1  O
+ATOM   3532  H1  TIP3W2186       1.585 -26.546  -5.585  1.00  0.00      WT1  H
+ATOM   3533  H2  TIP3W2186       0.539 -27.036  -6.595  1.00  0.00      WT1  H
+ATOM   3534  OH2 TIP3W2187       1.626 -30.693 -11.061  1.00  0.00      WT1  O
+ATOM   3535  H1  TIP3W2187       0.996 -31.046 -10.395  1.00  0.00      WT1  H
+ATOM   3536  H2  TIP3W2187       1.755 -31.408 -11.669  1.00  0.00      WT1  H
+ATOM   3537  OH2 TIP3W2188      -8.664  18.913 -21.013  1.00  0.00      WT1  O
+ATOM   3538  H1  TIP3W2188      -8.863  19.043 -21.951  1.00  0.00      WT1  H
+ATOM   3539  H2  TIP3W2188      -9.349  19.472 -20.591  1.00  0.00      WT1  H
+ATOM   3540  OH2 TIP3W2189     -12.379  31.185  -8.070  1.00  0.00      WT1  O
+ATOM   3541  H1  TIP3W2189     -11.762  30.456  -8.107  1.00  0.00      WT1  H
+ATOM   3542  H2  TIP3W2189     -12.763  31.120  -7.154  1.00  0.00      WT1  H
+ATOM   3543  OH2 TIP3W2190     -20.796  24.452 -14.835  1.00  0.00      WT1  O
+ATOM   3544  H1  TIP3W2190     -21.042  24.542 -15.787  1.00  0.00      WT1  H
+ATOM   3545  H2  TIP3W2190     -19.831  24.210 -14.908  1.00  0.00      WT1  H
+ATOM   3546  OH2 TIP3W2193      -0.031  30.968  -2.379  1.00  0.00      WT1  O
+ATOM   3547  H1  TIP3W2193      -0.610  30.112  -2.445  1.00  0.00      WT1  H
+ATOM   3548  H2  TIP3W2193      -0.682  31.443  -1.803  1.00  0.00      WT1  H
+ATOM   3549  OH2 TIP3W2194     -13.517  10.591  12.702  1.00  0.00      WT1  O
+ATOM   3550  H1  TIP3W2194     -12.930  11.002  12.147  1.00  0.00      WT1  H
+ATOM   3551  H2  TIP3W2194     -14.162  11.268  12.839  1.00  0.00      WT1  H
+ATOM   3552  OH2 TIP3W2195       7.709 -24.787   6.648  1.00  0.00      WT1  O
+ATOM   3553  H1  TIP3W2195       7.004 -25.069   6.020  1.00  0.00      WT1  H
+ATOM   3554  H2  TIP3W2195       7.285 -24.546   7.423  1.00  0.00      WT1  H
+ATOM   3555  OH2 TIP3W2197     -15.612 -18.675  16.315  1.00  0.00      WT1  O
+ATOM   3556  H1  TIP3W2197     -15.334 -18.405  17.172  1.00  0.00      WT1  H
+ATOM   3557  H2  TIP3W2197     -15.904 -19.605  16.494  1.00  0.00      WT1  H
+ATOM   3558  OH2 TIP3W2198     -10.954 -26.825  19.931  1.00  0.00      WT1  O
+ATOM   3559  H1  TIP3W2198     -10.927 -26.830  18.965  1.00  0.00      WT1  H
+ATOM   3560  H2  TIP3W2198     -10.011 -26.765  20.149  1.00  0.00      WT1  H
+ATOM   3561  OH2 TIP3W2200     -13.756 -24.680  21.635  1.00  0.00      WT1  O
+ATOM   3562  H1  TIP3W2200     -13.478 -25.454  22.211  1.00  0.00      WT1  H
+ATOM   3563  H2  TIP3W2200     -14.316 -24.154  22.180  1.00  0.00      WT1  H
+ATOM   3564  OH2 TIP3W2204      -9.596  17.009  17.695  1.00  0.00      WT1  O
+ATOM   3565  H1  TIP3W2204      -9.581  16.167  18.177  1.00  0.00      WT1  H
+ATOM   3566  H2  TIP3W2204      -9.483  17.678  18.396  1.00  0.00      WT1  H
+ATOM   3567  OH2 TIP3W2205       3.605  27.494 -18.383  1.00  0.00      WT1  O
+ATOM   3568  H1  TIP3W2205       4.520  27.177 -18.225  1.00  0.00      WT1  H
+ATOM   3569  H2  TIP3W2205       3.172  26.672 -18.823  1.00  0.00      WT1  H
+ATOM   3570  OH2 TIP3W2206       3.187  25.532  -9.702  1.00  0.00      WT1  O
+ATOM   3571  H1  TIP3W2206       3.682  25.833  -8.932  1.00  0.00      WT1  H
+ATOM   3572  H2  TIP3W2206       2.498  26.220  -9.863  1.00  0.00      WT1  H
+ATOM   3573  OH2 TIP3W2207     -10.034  29.038 -16.717  1.00  0.00      WT1  O
+ATOM   3574  H1  TIP3W2207      -9.609  28.504 -17.390  1.00  0.00      WT1  H
+ATOM   3575  H2  TIP3W2207      -9.368  29.250 -16.094  1.00  0.00      WT1  H
+ATOM   3576  OH2 TIP3W2208       9.689 -15.969 -12.502  1.00  0.00      WT1  O
+ATOM   3577  H1  TIP3W2208      10.359 -16.649 -12.562  1.00  0.00      WT1  H
+ATOM   3578  H2  TIP3W2208       9.618 -15.694 -13.452  1.00  0.00      WT1  H
+ATOM   3579  OH2 TIP3W2209      -2.119  27.511 -10.150  1.00  0.00      WT1  O
+ATOM   3580  H1  TIP3W2209      -1.888  28.251  -9.627  1.00  0.00      WT1  H
+ATOM   3581  H2  TIP3W2209      -3.026  27.435  -9.843  1.00  0.00      WT1  H
+ATOM   3582  OH2 TIP3W2210      -0.858  28.478   0.732  1.00  0.00      WT1  O
+ATOM   3583  H1  TIP3W2210      -1.841  28.267   0.750  1.00  0.00      WT1  H
+ATOM   3584  H2  TIP3W2210      -0.867  29.214   0.095  1.00  0.00      WT1  H
+ATOM   3585  OH2 TIP3W2211      -4.662 -27.727   3.225  1.00  0.00      WT1  O
+ATOM   3586  H1  TIP3W2211      -3.724 -27.877   3.122  1.00  0.00      WT1  H
+ATOM   3587  H2  TIP3W2211      -4.755 -27.696   4.201  1.00  0.00      WT1  H
+ATOM   3588  OH2 TIP3W2212      -1.247 -15.384   7.183  1.00  0.00      WT1  O
+ATOM   3589  H1  TIP3W2212      -0.838 -15.781   6.496  1.00  0.00      WT1  H
+ATOM   3590  H2  TIP3W2212      -1.452 -14.477   6.874  1.00  0.00      WT1  H
+ATOM   3591  OH2 TIP3W2213      12.327 -17.352   2.457  1.00  0.00      WT1  O
+ATOM   3592  H1  TIP3W2213      11.652 -17.352   3.170  1.00  0.00      WT1  H
+ATOM   3593  H2  TIP3W2213      12.710 -16.432   2.576  1.00  0.00      WT1  H
+ATOM   3594  OH2 TIP3W2214       2.030  28.660   0.322  1.00  0.00      WT1  O
+ATOM   3595  H1  TIP3W2214       1.857  29.436  -0.248  1.00  0.00      WT1  H
+ATOM   3596  H2  TIP3W2214       1.162  28.153   0.256  1.00  0.00      WT1  H
+ATOM   3597  OH2 TIP3W2215       1.620  25.965   5.028  1.00  0.00      WT1  O
+ATOM   3598  H1  TIP3W2215       1.119  25.792   4.212  1.00  0.00      WT1  H
+ATOM   3599  H2  TIP3W2215       2.045  25.111   5.266  1.00  0.00      WT1  H
+ATOM   3600  OH2 TIP3W2216      -6.778  27.532  16.288  1.00  0.00      WT1  O
+ATOM   3601  H1  TIP3W2216      -6.488  28.439  16.383  1.00  0.00      WT1  H
+ATOM   3602  H2  TIP3W2216      -6.675  27.394  15.363  1.00  0.00      WT1  H
+ATOM   3603  OH2 TIP3W2217      -6.111 -23.241  10.661  1.00  0.00      WT1  O
+ATOM   3604  H1  TIP3W2217      -7.145 -23.191  10.637  1.00  0.00      WT1  H
+ATOM   3605  H2  TIP3W2217      -5.861 -23.313   9.703  1.00  0.00      WT1  H
+ATOM   3606  OH2 TIP3W2219      -9.037 -26.087  13.440  1.00  0.00      WT1  O
+ATOM   3607  H1  TIP3W2219      -8.557 -25.439  12.910  1.00  0.00      WT1  H
+ATOM   3608  H2  TIP3W2219      -9.571 -26.531  12.717  1.00  0.00      WT1  H
+ATOM   3609  OH2 TIP3W2220     -12.310  22.749  19.107  1.00  0.00      WT1  O
+ATOM   3610  H1  TIP3W2220     -12.752  22.940  19.976  1.00  0.00      WT1  H
+ATOM   3611  H2  TIP3W2220     -11.330  22.749  19.219  1.00  0.00      WT1  H
+ATOM   3612  OH2 TIP3W2227     -11.386 -28.256 -19.723  1.00  0.00      WT1  O
+ATOM   3613  H1  TIP3W2227     -10.533 -28.047 -19.266  1.00  0.00      WT1  H
+ATOM   3614  H2  TIP3W2227     -12.014 -27.981 -19.056  1.00  0.00      WT1  H
+ATOM   3615  OH2 TIP3W2228       1.777  23.180 -14.954  1.00  0.00      WT1  O
+ATOM   3616  H1  TIP3W2228       0.823  23.283 -14.819  1.00  0.00      WT1  H
+ATOM   3617  H2  TIP3W2228       2.020  23.292 -14.070  1.00  0.00      WT1  H
+ATOM   3618  OH2 TIP3W2229      -1.672 -14.119 -13.966  1.00  0.00      WT1  O
+ATOM   3619  H1  TIP3W2229      -0.867 -13.939 -13.375  1.00  0.00      WT1  H
+ATOM   3620  H2  TIP3W2229      -1.527 -13.532 -14.678  1.00  0.00      WT1  H
+ATOM   3621  OH2 TIP3W2231     -17.702 -28.326  -9.481  1.00  0.00      WT1  O
+ATOM   3622  H1  TIP3W2231     -17.616 -27.661  -8.821  1.00  0.00      WT1  H
+ATOM   3623  H2  TIP3W2231     -18.654 -28.432  -9.601  1.00  0.00      WT1  H
+ATOM   3624  OH2 TIP3W2232      -3.019 -18.627  -3.907  1.00  0.00      WT1  O
+ATOM   3625  H1  TIP3W2232      -2.555 -17.725  -3.801  1.00  0.00      WT1  H
+ATOM   3626  H2  TIP3W2232      -2.384 -19.171  -4.449  1.00  0.00      WT1  H
+ATOM   3627  OH2 TIP3W2234      -0.994 -24.246   3.776  1.00  0.00      WT1  O
+ATOM   3628  H1  TIP3W2234      -0.608 -25.140   3.854  1.00  0.00      WT1  H
+ATOM   3629  H2  TIP3W2234      -1.053 -23.899   4.687  1.00  0.00      WT1  H
+ATOM   3630  OH2 TIP3W2235       7.537 -24.537  13.884  1.00  0.00      WT1  O
+ATOM   3631  H1  TIP3W2235       8.320 -24.164  13.431  1.00  0.00      WT1  H
+ATOM   3632  H2  TIP3W2235       7.783 -24.676  14.803  1.00  0.00      WT1  H
+ATOM   3633  OH2 TIP3W2236     -20.790 -15.760   3.328  1.00  0.00      WT1  O
+ATOM   3634  H1  TIP3W2236     -20.148 -15.027   3.500  1.00  0.00      WT1  H
+ATOM   3635  H2  TIP3W2236     -20.655 -16.381   4.073  1.00  0.00      WT1  H
+ATOM   3636  OH2 TIP3W2237       3.778 -30.214  16.945  1.00  0.00      WT1  O
+ATOM   3637  H1  TIP3W2237       3.436 -31.020  17.431  1.00  0.00      WT1  H
+ATOM   3638  H2  TIP3W2237       3.977 -30.552  16.016  1.00  0.00      WT1  H
+ATOM   3639  OH2 TIP3W2238      -8.761 -25.217  21.443  1.00  0.00      WT1  O
+ATOM   3640  H1  TIP3W2238      -8.274 -25.874  20.903  1.00  0.00      WT1  H
+ATOM   3641  H2  TIP3W2238      -8.372 -25.414  22.291  1.00  0.00      WT1  H
+ATOM   3642  OH2 TIP3W2239       8.093  20.123  10.434  1.00  0.00      WT1  O
+ATOM   3643  H1  TIP3W2239       8.499  19.214  10.355  1.00  0.00      WT1  H
+ATOM   3644  H2  TIP3W2239       8.867  20.643  10.134  1.00  0.00      WT1  H
+ATOM   3645  OH2 TIP3W2240      -6.252 -30.144  10.715  1.00  0.00      WT1  O
+ATOM   3646  H1  TIP3W2240      -6.439 -30.949  11.315  1.00  0.00      WT1  H
+ATOM   3647  H2  TIP3W2240      -5.334 -30.326  10.447  1.00  0.00      WT1  H
+ATOM   3648  OH2 TIP3W2241      -5.364 -26.620  21.183  1.00  0.00      WT1  O
+ATOM   3649  H1  TIP3W2241      -4.851 -25.797  20.937  1.00  0.00      WT1  H
+ATOM   3650  H2  TIP3W2241      -5.357 -27.145  20.349  1.00  0.00      WT1  H
+ATOM   3651  OH2 TIP3W2244      -8.719 -27.783 -19.240  1.00  0.00      WT1  O
+ATOM   3652  H1  TIP3W2244      -8.519 -27.766 -18.290  1.00  0.00      WT1  H
+ATOM   3653  H2  TIP3W2244      -8.464 -26.913 -19.546  1.00  0.00      WT1  H
+ATOM   3654  OH2 TIP3W2250      -5.164 -29.007 -18.992  1.00  0.00      WT1  O
+ATOM   3655  H1  TIP3W2250      -4.391 -28.973 -19.596  1.00  0.00      WT1  H
+ATOM   3656  H2  TIP3W2250      -5.189 -29.982 -18.787  1.00  0.00      WT1  H
+ATOM   3657  OH2 TIP3W2251      -5.895 -14.491 -16.435  1.00  0.00      WT1  O
+ATOM   3658  H1  TIP3W2251      -6.180 -13.854 -17.102  1.00  0.00      WT1  H
+ATOM   3659  H2  TIP3W2251      -5.771 -13.881 -15.612  1.00  0.00      WT1  H
+ATOM   3660  OH2 TIP3W2252      -4.578  31.390  -7.828  1.00  0.00      WT1  O
+ATOM   3661  H1  TIP3W2252      -4.920  31.975  -7.078  1.00  0.00      WT1  H
+ATOM   3662  H2  TIP3W2252      -5.405  30.973  -8.193  1.00  0.00      WT1  H
+ATOM   3663  OH2 TIP3W2253      -4.393 -14.437 -13.444  1.00  0.00      WT1  O
+ATOM   3664  H1  TIP3W2253      -4.628 -13.496 -13.361  1.00  0.00      WT1  H
+ATOM   3665  H2  TIP3W2253      -3.435 -14.417 -13.547  1.00  0.00      WT1  H
+ATOM   3666  OH2 TIP3W2254      -5.159 -23.947  -8.132  1.00  0.00      WT1  O
+ATOM   3667  H1  TIP3W2254      -6.127 -23.884  -8.151  1.00  0.00      WT1  H
+ATOM   3668  H2  TIP3W2254      -4.949 -24.638  -8.806  1.00  0.00      WT1  H
+ATOM   3669  OH2 TIP3W2256      -7.241 -22.355   4.197  1.00  0.00      WT1  O
+ATOM   3670  H1  TIP3W2256      -6.440 -22.571   4.579  1.00  0.00      WT1  H
+ATOM   3671  H2  TIP3W2256      -7.935 -22.534   4.918  1.00  0.00      WT1  H
+ATOM   3672  OH2 TIP3W2257     -12.914 -31.819   1.664  1.00  0.00      WT1  O
+ATOM   3673  H1  TIP3W2257     -13.638 -32.113   2.183  1.00  0.00      WT1  H
+ATOM   3674  H2  TIP3W2257     -13.245 -31.001   1.324  1.00  0.00      WT1  H
+ATOM   3675  OH2 TIP3W2258      -0.166 -26.273  10.938  1.00  0.00      WT1  O
+ATOM   3676  H1  TIP3W2258      -0.693 -27.072  11.042  1.00  0.00      WT1  H
+ATOM   3677  H2  TIP3W2258       0.568 -26.639  10.338  1.00  0.00      WT1  H
+ATOM   3678  OH2 TIP3W2259       3.416 -19.405  20.409  1.00  0.00      WT1  O
+ATOM   3679  H1  TIP3W2259       2.973 -19.227  19.584  1.00  0.00      WT1  H
+ATOM   3680  H2  TIP3W2259       3.095 -18.675  20.931  1.00  0.00      WT1  H
+ATOM   3681  OH2 TIP3W2260     -10.839 -16.547  17.051  1.00  0.00      WT1  O
+ATOM   3682  H1  TIP3W2260     -10.512 -16.574  17.939  1.00  0.00      WT1  H
+ATOM   3683  H2  TIP3W2260     -11.646 -15.970  17.006  1.00  0.00      WT1  H
+ATOM   3684  OH2 TIP3W2261      -7.342 -25.757  17.115  1.00  0.00      WT1  O
+ATOM   3685  H1  TIP3W2261      -8.148 -25.276  17.126  1.00  0.00      WT1  H
+ATOM   3686  H2  TIP3W2261      -6.794 -25.234  17.707  1.00  0.00      WT1  H
+ATOM   3687  OH2 TIP3W2269      -1.946 -24.419  -2.556  1.00  0.00      WT1  O
+ATOM   3688  H1  TIP3W2269      -1.927 -24.463  -3.499  1.00  0.00      WT1  H
+ATOM   3689  H2  TIP3W2269      -1.051 -24.103  -2.283  1.00  0.00      WT1  H
+ATOM   3690  OH2 TIP3W2270     -19.412 -21.248 -17.240  1.00  0.00      WT1  O
+ATOM   3691  H1  TIP3W2270     -18.682 -21.334 -17.842  1.00  0.00      WT1  H
+ATOM   3692  H2  TIP3W2270     -19.382 -20.303 -17.065  1.00  0.00      WT1  H
+ATOM   3693  OH2 TIP3W2271       1.449 -20.970 -12.252  1.00  0.00      WT1  O
+ATOM   3694  H1  TIP3W2271       1.821 -20.060 -12.355  1.00  0.00      WT1  H
+ATOM   3695  H2  TIP3W2271       0.897 -21.065 -13.042  1.00  0.00      WT1  H
+ATOM   3696  OH2 TIP3W2272      -9.664 -29.496  -5.782  1.00  0.00      WT1  O
+ATOM   3697  H1  TIP3W2272     -10.165 -29.976  -5.105  1.00  0.00      WT1  H
+ATOM   3698  H2  TIP3W2272     -10.346 -29.411  -6.493  1.00  0.00      WT1  H
+ATOM   3699  OH2 TIP3W2273       6.986  -7.498  -4.378  1.00  0.00      WT1  O
+ATOM   3700  H1  TIP3W2273       7.621  -7.012  -3.882  1.00  0.00      WT1  H
+ATOM   3701  H2  TIP3W2273       7.438  -8.342  -4.450  1.00  0.00      WT1  H
+ATOM   3702  OH2 TIP3W2274      -8.831  -2.031  -4.534  1.00  0.00      WT1  O
+ATOM   3703  H1  TIP3W2274      -9.785  -2.077  -4.384  1.00  0.00      WT1  H
+ATOM   3704  H2  TIP3W2274      -8.702  -1.781  -5.416  1.00  0.00      WT1  H
+ATOM   3705  OH2 TIP3W2275      -1.743 -17.404 -14.602  1.00  0.00      WT1  O
+ATOM   3706  H1  TIP3W2275      -0.970 -16.752 -14.670  1.00  0.00      WT1  H
+ATOM   3707  H2  TIP3W2275      -2.538 -16.888 -14.639  1.00  0.00      WT1  H
+ATOM   3708  OH2 TIP3W2277      -8.942 -24.446  -2.248  1.00  0.00      WT1  O
+ATOM   3709  H1  TIP3W2277      -9.403 -25.249  -2.514  1.00  0.00      WT1  H
+ATOM   3710  H2  TIP3W2277      -9.568 -24.092  -1.507  1.00  0.00      WT1  H
+ATOM   3711  OH2 TIP3W2278       0.079 -26.777   3.757  1.00  0.00      WT1  O
+ATOM   3712  H1  TIP3W2278       0.070 -27.546   4.296  1.00  0.00      WT1  H
+ATOM   3713  H2  TIP3W2278       0.898 -26.915   3.226  1.00  0.00      WT1  H
+ATOM   3714  OH2 TIP3W2280     -15.974 -29.011  -6.152  1.00  0.00      WT1  O
+ATOM   3715  H1  TIP3W2280     -16.448 -29.420  -5.364  1.00  0.00      WT1  H
+ATOM   3716  H2  TIP3W2280     -16.338 -29.524  -6.888  1.00  0.00      WT1  H
+ATOM   3717  OH2 TIP3W2281     -12.668 -20.629   7.580  1.00  0.00      WT1  O
+ATOM   3718  H1  TIP3W2281     -12.834 -19.705   7.439  1.00  0.00      WT1  H
+ATOM   3719  H2  TIP3W2281     -13.282 -21.096   6.951  1.00  0.00      WT1  H
+ATOM   3720  OH2 TIP3W2282     -20.946 -22.924  19.632  1.00  0.00      WT1  O
+ATOM   3721  H1  TIP3W2282     -21.837 -23.029  19.289  1.00  0.00      WT1  H
+ATOM   3722  H2  TIP3W2282     -20.541 -22.131  19.232  1.00  0.00      WT1  H
+ATOM   3723  OH2 TIP3W2283     -16.791 -17.089  14.096  1.00  0.00      WT1  O
+ATOM   3724  H1  TIP3W2283     -17.747 -16.956  14.284  1.00  0.00      WT1  H
+ATOM   3725  H2  TIP3W2283     -16.533 -17.818  14.690  1.00  0.00      WT1  H
+ATOM   3726  OH2 TIP3W2284      -8.292 -16.008  10.788  1.00  0.00      WT1  O
+ATOM   3727  H1  TIP3W2284      -8.370 -15.098  10.415  1.00  0.00      WT1  H
+ATOM   3728  H2  TIP3W2284      -7.315 -16.184  10.725  1.00  0.00      WT1  H
+ATOM   3729  OH2 TIP3W2285       1.697 -27.448  18.341  1.00  0.00      WT1  O
+ATOM   3730  H1  TIP3W2285       1.411 -27.286  17.406  1.00  0.00      WT1  H
+ATOM   3731  H2  TIP3W2285       2.618 -27.750  18.260  1.00  0.00      WT1  H
+ATOM   3732  OH2 TIP3W2286     -14.244 -15.869  13.886  1.00  0.00      WT1  O
+ATOM   3733  H1  TIP3W2286     -13.719 -16.554  14.307  1.00  0.00      WT1  H
+ATOM   3734  H2  TIP3W2286     -15.165 -16.247  13.760  1.00  0.00      WT1  H
+ATOM   3735  OH2 TIP3W2288     -18.958 -16.954 -13.510  1.00  0.00      WT1  O
+ATOM   3736  H1  TIP3W2288     -18.982 -16.039 -13.829  1.00  0.00      WT1  H
+ATOM   3737  H2  TIP3W2288     -19.320 -16.929 -12.602  1.00  0.00      WT1  H
+ATOM   3738  OH2 TIP3W2290     -20.974   0.088 -18.660  1.00  0.00      WT1  O
+ATOM   3739  H1  TIP3W2290     -20.662  -0.579 -18.013  1.00  0.00      WT1  H
+ATOM   3740  H2  TIP3W2290     -21.908   0.150 -18.463  1.00  0.00      WT1  H
+ATOM   3741  OH2 TIP3W2292      -3.126 -26.816  -8.749  1.00  0.00      WT1  O
+ATOM   3742  H1  TIP3W2292      -2.390 -26.157  -8.549  1.00  0.00      WT1  H
+ATOM   3743  H2  TIP3W2292      -3.492 -26.532  -9.613  1.00  0.00      WT1  H
+ATOM   3744  OH2 TIP3W2293     -20.945 -14.143 -15.058  1.00  0.00      WT1  O
+ATOM   3745  H1  TIP3W2293     -21.831 -13.917 -15.186  1.00  0.00      WT1  H
+ATOM   3746  H2  TIP3W2293     -20.605 -13.404 -14.529  1.00  0.00      WT1  H
+ATOM   3747  OH2 TIP3W2294       6.909  -9.269  -7.304  1.00  0.00      WT1  O
+ATOM   3748  H1  TIP3W2294       6.553 -10.153  -7.035  1.00  0.00      WT1  H
+ATOM   3749  H2  TIP3W2294       7.852  -9.495  -7.402  1.00  0.00      WT1  H
+ATOM   3750  OH2 TIP3W2295     -13.870 -31.588  -1.623  1.00  0.00      WT1  O
+ATOM   3751  H1  TIP3W2295     -14.227 -32.008  -0.734  1.00  0.00      WT1  H
+ATOM   3752  H2  TIP3W2295     -12.964 -31.361  -1.504  1.00  0.00      WT1  H
+ATOM   3753  OH2 TIP3W2296       4.722 -21.766 -10.651  1.00  0.00      WT1  O
+ATOM   3754  H1  TIP3W2296       4.743 -22.123 -11.594  1.00  0.00      WT1  H
+ATOM   3755  H2  TIP3W2296       4.750 -20.810 -10.820  1.00  0.00      WT1  H
+ATOM   3756  OH2 TIP3W2298       0.626 -26.604   7.652  1.00  0.00      WT1  O
+ATOM   3757  H1  TIP3W2298       1.217 -26.893   8.363  1.00  0.00      WT1  H
+ATOM   3758  H2  TIP3W2298       1.222 -26.272   6.964  1.00  0.00      WT1  H
+ATOM   3759  OH2 TIP3W2299      -9.152  -7.070  10.196  1.00  0.00      WT1  O
+ATOM   3760  H1  TIP3W2299      -9.004  -8.043  10.336  1.00  0.00      WT1  H
+ATOM   3761  H2  TIP3W2299      -9.723  -6.958   9.394  1.00  0.00      WT1  H
+ATOM   3762  OH2 TIP3W2300      -8.117 -10.530   1.041  1.00  0.00      WT1  O
+ATOM   3763  H1  TIP3W2300      -7.262 -10.535   0.609  1.00  0.00      WT1  H
+ATOM   3764  H2  TIP3W2300      -8.161 -11.414   1.446  1.00  0.00      WT1  H
+ATOM   3765  OH2 TIP3W2301     -12.221 -22.696  10.265  1.00  0.00      WT1  O
+ATOM   3766  H1  TIP3W2301     -11.852 -22.701   9.358  1.00  0.00      WT1  H
+ATOM   3767  H2  TIP3W2301     -11.749 -21.981  10.715  1.00  0.00      WT1  H
+ATOM   3768  OH2 TIP3W2302      -7.477 -18.953   0.900  1.00  0.00      WT1  O
+ATOM   3769  H1  TIP3W2302      -7.053 -19.781   1.219  1.00  0.00      WT1  H
+ATOM   3770  H2  TIP3W2302      -6.804 -18.508   0.392  1.00  0.00      WT1  H
+ATOM   3771  OH2 TIP3W2305      -1.631 -30.430  21.228  1.00  0.00      WT1  O
+ATOM   3772  H1  TIP3W2305      -2.451 -30.832  21.328  1.00  0.00      WT1  H
+ATOM   3773  H2  TIP3W2305      -1.192 -30.683  22.037  1.00  0.00      WT1  H
+ATOM   3774  OH2 TIP3W2309      -8.317 -22.406 -18.825  1.00  0.00      WT1  O
+ATOM   3775  H1  TIP3W2309      -7.613 -21.879 -18.442  1.00  0.00      WT1  H
+ATOM   3776  H2  TIP3W2309      -8.896 -22.548 -18.102  1.00  0.00      WT1  H
+ATOM   3777  OH2 TIP3W2311      -7.895 -18.590 -14.144  1.00  0.00      WT1  O
+ATOM   3778  H1  TIP3W2311      -7.424 -18.035 -14.809  1.00  0.00      WT1  H
+ATOM   3779  H2  TIP3W2311      -8.765 -18.157 -14.081  1.00  0.00      WT1  H
+ATOM   3780  OH2 TIP3W2313       5.722 -24.656 -11.993  1.00  0.00      WT1  O
+ATOM   3781  H1  TIP3W2313       5.978 -25.582 -12.278  1.00  0.00      WT1  H
+ATOM   3782  H2  TIP3W2313       5.539 -24.756 -11.054  1.00  0.00      WT1  H
+ATOM   3783  OH2 TIP3W2316     -10.313 -26.983 -12.790  1.00  0.00      WT1  O
+ATOM   3784  H1  TIP3W2316     -10.202 -27.935 -12.984  1.00  0.00      WT1  H
+ATOM   3785  H2  TIP3W2316      -9.433 -26.693 -12.693  1.00  0.00      WT1  H
+ATOM   3786  OH2 TIP3W2317     -18.827 -19.154  -8.051  1.00  0.00      WT1  O
+ATOM   3787  H1  TIP3W2317     -19.034 -18.861  -7.135  1.00  0.00      WT1  H
+ATOM   3788  H2  TIP3W2317     -19.724 -19.086  -8.454  1.00  0.00      WT1  H
+ATOM   3789  OH2 TIP3W2318     -12.297  -8.371 -20.901  1.00  0.00      WT1  O
+ATOM   3790  H1  TIP3W2318     -12.239  -7.465 -21.176  1.00  0.00      WT1  H
+ATOM   3791  H2  TIP3W2318     -11.397  -8.543 -20.639  1.00  0.00      WT1  H
+ATOM   3792  OH2 TIP3W2321     -13.919  -6.506   7.558  1.00  0.00      WT1  O
+ATOM   3793  H1  TIP3W2321     -14.272  -7.204   6.893  1.00  0.00      WT1  H
+ATOM   3794  H2  TIP3W2321     -14.639  -6.519   8.236  1.00  0.00      WT1  H
+ATOM   3795  OH2 TIP3W2322       2.595 -18.440   5.414  1.00  0.00      WT1  O
+ATOM   3796  H1  TIP3W2322       2.625 -18.501   6.403  1.00  0.00      WT1  H
+ATOM   3797  H2  TIP3W2322       1.953 -19.196   5.260  1.00  0.00      WT1  H
+ATOM   3798  OH2 TIP3W2324     -18.056 -15.116  16.625  1.00  0.00      WT1  O
+ATOM   3799  H1  TIP3W2324     -18.442 -15.720  17.309  1.00  0.00      WT1  H
+ATOM   3800  H2  TIP3W2324     -18.691 -15.264  15.949  1.00  0.00      WT1  H
+ATOM   3801  OH2 TIP3W2325      -0.845 -15.341  16.892  1.00  0.00      WT1  O
+ATOM   3802  H1  TIP3W2325       0.052 -15.191  16.691  1.00  0.00      WT1  H
+ATOM   3803  H2  TIP3W2325      -1.172 -15.856  16.131  1.00  0.00      WT1  H
+ATOM   3804  OH2 TIP3W2326      -9.041 -19.783  12.974  1.00  0.00      WT1  O
+ATOM   3805  H1  TIP3W2326      -9.071 -19.387  13.861  1.00  0.00      WT1  H
+ATOM   3806  H2  TIP3W2326      -8.385 -20.534  13.053  1.00  0.00      WT1  H
+ATOM   3807  OH2 TIP3W2327     -18.504  -7.752  15.301  1.00  0.00      WT1  O
+ATOM   3808  H1  TIP3W2327     -18.223  -8.719  15.197  1.00  0.00      WT1  H
+ATOM   3809  H2  TIP3W2327     -19.446  -7.837  15.503  1.00  0.00      WT1  H
+ATOM   3810  OH2 TIP3W2328       1.934  -5.869  22.000  1.00  0.00      WT1  O
+ATOM   3811  H1  TIP3W2328       1.799  -5.265  21.251  1.00  0.00      WT1  H
+ATOM   3812  H2  TIP3W2328       1.913  -6.768  21.582  1.00  0.00      WT1  H
+ATOM   3813  OH2 TIP3W2329       2.989 -15.648 -21.252  1.00  0.00      WT1  O
+ATOM   3814  H1  TIP3W2329       2.858 -16.100 -20.374  1.00  0.00      WT1  H
+ATOM   3815  H2  TIP3W2329       3.178 -16.445 -21.839  1.00  0.00      WT1  H
+ATOM   3816  OH2 TIP3W2331       4.531 -19.003 -16.069  1.00  0.00      WT1  O
+ATOM   3817  H1  TIP3W2331       4.428 -19.065 -15.115  1.00  0.00      WT1  H
+ATOM   3818  H2  TIP3W2331       5.308 -19.534 -16.257  1.00  0.00      WT1  H
+ATOM   3819  OH2 TIP3W2332       3.464 -13.654 -12.748  1.00  0.00      WT1  O
+ATOM   3820  H1  TIP3W2332       3.314 -12.734 -12.829  1.00  0.00      WT1  H
+ATOM   3821  H2  TIP3W2332       3.869 -13.891 -13.647  1.00  0.00      WT1  H
+ATOM   3822  OH2 TIP3W2333      -9.484  -3.015 -16.880  1.00  0.00      WT1  O
+ATOM   3823  H1  TIP3W2333      -9.382  -2.171 -17.244  1.00  0.00      WT1  H
+ATOM   3824  H2  TIP3W2333      -9.313  -2.842 -15.933  1.00  0.00      WT1  H
+ATOM   3825  OH2 TIP3W2335     -15.267 -17.975  -8.179  1.00  0.00      WT1  O
+ATOM   3826  H1  TIP3W2335     -14.953 -17.088  -8.452  1.00  0.00      WT1  H
+ATOM   3827  H2  TIP3W2335     -14.884 -18.104  -7.261  1.00  0.00      WT1  H
+ATOM   3828  OH2 TIP3W2336       1.001   1.085 -17.618  1.00  0.00      WT1  O
+ATOM   3829  H1  TIP3W2336       0.364   0.819 -18.279  1.00  0.00      WT1  H
+ATOM   3830  H2  TIP3W2336       0.874   2.074 -17.523  1.00  0.00      WT1  H
+ATOM   3831  OH2 TIP3W2337      -3.425   3.222  -9.440  1.00  0.00      WT1  O
+ATOM   3832  H1  TIP3W2337      -4.074   3.324  -8.739  1.00  0.00      WT1  H
+ATOM   3833  H2  TIP3W2337      -2.560   3.392  -8.981  1.00  0.00      WT1  H
+ATOM   3834  OH2 TIP3W2338      -3.781   0.553 -10.674  1.00  0.00      WT1  O
+ATOM   3835  H1  TIP3W2338      -3.289  -0.240 -10.412  1.00  0.00      WT1  H
+ATOM   3836  H2  TIP3W2338      -3.031   1.203 -10.475  1.00  0.00      WT1  H
+ATOM   3837  OH2 TIP3W2339      -5.583 -10.172  -3.997  1.00  0.00      WT1  O
+ATOM   3838  H1  TIP3W2339      -5.192 -10.822  -4.622  1.00  0.00      WT1  H
+ATOM   3839  H2  TIP3W2339      -5.957 -10.594  -3.207  1.00  0.00      WT1  H
+ATOM   3840  OH2 TIP3W2340     -11.314  -9.122   7.734  1.00  0.00      WT1  O
+ATOM   3841  H1  TIP3W2340     -11.216  -8.217   8.029  1.00  0.00      WT1  H
+ATOM   3842  H2  TIP3W2340     -11.430  -9.064   6.770  1.00  0.00      WT1  H
+ATOM   3843  OH2 TIP3W2341      -8.150 -11.039  19.277  1.00  0.00      WT1  O
+ATOM   3844  H1  TIP3W2341      -8.524 -10.944  18.362  1.00  0.00      WT1  H
+ATOM   3845  H2  TIP3W2341      -8.903 -10.754  19.830  1.00  0.00      WT1  H
+ATOM   3846  OH2 TIP3W2342      -6.757 -12.868   7.887  1.00  0.00      WT1  O
+ATOM   3847  H1  TIP3W2342      -7.024 -11.894   7.813  1.00  0.00      WT1  H
+ATOM   3848  H2  TIP3W2342      -7.178 -13.192   8.737  1.00  0.00      WT1  H
+ATOM   3849  OH2 TIP3W2343      10.505   8.406   0.642  1.00  0.00      WT1  O
+ATOM   3850  H1  TIP3W2343       9.758   7.991   0.199  1.00  0.00      WT1  H
+ATOM   3851  H2  TIP3W2343      10.992   8.707  -0.122  1.00  0.00      WT1  H
+ATOM   3852  OH2 TIP3W2344      -7.837 -21.292  23.035  1.00  0.00      WT1  O
+ATOM   3853  H1  TIP3W2344      -7.910 -22.219  23.123  1.00  0.00      WT1  H
+ATOM   3854  H2  TIP3W2344      -6.935 -21.193  22.814  1.00  0.00      WT1  H
+ATOM   3855  OH2 TIP3W2345      -9.125 -16.639   3.547  1.00  0.00      WT1  O
+ATOM   3856  H1  TIP3W2345      -8.977 -16.041   4.316  1.00  0.00      WT1  H
+ATOM   3857  H2  TIP3W2345      -9.186 -17.536   3.971  1.00  0.00      WT1  H
+ATOM   3858  OH2 TIP3W2346       2.011 -21.828  10.013  1.00  0.00      WT1  O
+ATOM   3859  H1  TIP3W2346       1.636 -20.986  10.275  1.00  0.00      WT1  H
+ATOM   3860  H2  TIP3W2346       2.531 -22.098  10.780  1.00  0.00      WT1  H
+ATOM   3861  OH2 TIP3W2351      -5.296 -13.115 -20.835  1.00  0.00      WT1  O
+ATOM   3862  H1  TIP3W2351      -5.015 -13.994 -21.122  1.00  0.00      WT1  H
+ATOM   3863  H2  TIP3W2351      -5.338 -13.162 -19.848  1.00  0.00      WT1  H
+ATOM   3864  OH2 TIP3W2352      -3.820  -8.620 -19.210  1.00  0.00      WT1  O
+ATOM   3865  H1  TIP3W2352      -3.601  -9.400 -19.737  1.00  0.00      WT1  H
+ATOM   3866  H2  TIP3W2352      -4.150  -9.005 -18.412  1.00  0.00      WT1  H
+ATOM   3867  OH2 TIP3W2354      -5.723  -1.097 -15.851  1.00  0.00      WT1  O
+ATOM   3868  H1  TIP3W2354      -5.507  -0.135 -15.923  1.00  0.00      WT1  H
+ATOM   3869  H2  TIP3W2354      -4.875  -1.546 -15.975  1.00  0.00      WT1  H
+ATOM   3870  OH2 TIP3W2355      -3.520 -15.939 -16.397  1.00  0.00      WT1  O
+ATOM   3871  H1  TIP3W2355      -4.286 -15.477 -16.005  1.00  0.00      WT1  H
+ATOM   3872  H2  TIP3W2355      -3.842 -16.115 -17.311  1.00  0.00      WT1  H
+ATOM   3873  OH2 TIP3W2357     -19.469 -20.588 -13.124  1.00  0.00      WT1  O
+ATOM   3874  H1  TIP3W2357     -19.096 -19.911 -13.671  1.00  0.00      WT1  H
+ATOM   3875  H2  TIP3W2357     -18.649 -20.824 -12.655  1.00  0.00      WT1  H
+ATOM   3876  OH2 TIP3W2358     -22.037 -16.014 -12.828  1.00  0.00      WT1  O
+ATOM   3877  H1  TIP3W2358     -21.294 -16.085 -12.178  1.00  0.00      WT1  H
+ATOM   3878  H2  TIP3W2358     -21.921 -15.124 -13.222  1.00  0.00      WT1  H
+ATOM   3879  OH2 TIP3W2359      -1.182  -9.035  -9.771  1.00  0.00      WT1  O
+ATOM   3880  H1  TIP3W2359      -0.429  -8.575 -10.103  1.00  0.00      WT1  H
+ATOM   3881  H2  TIP3W2359      -0.884  -9.810  -9.258  1.00  0.00      WT1  H
+ATOM   3882  OH2 TIP3W2360     -12.093  -7.443   4.419  1.00  0.00      WT1  O
+ATOM   3883  H1  TIP3W2360     -11.446  -8.102   4.128  1.00  0.00      WT1  H
+ATOM   3884  H2  TIP3W2360     -12.870  -7.948   4.704  1.00  0.00      WT1  H
+ATOM   3885  OH2 TIP3W2361     -11.484  -4.688  10.610  1.00  0.00      WT1  O
+ATOM   3886  H1  TIP3W2361     -10.949  -3.906  10.298  1.00  0.00      WT1  H
+ATOM   3887  H2  TIP3W2361     -12.310  -4.234  10.883  1.00  0.00      WT1  H
+ATOM   3888  OH2 TIP3W2362      -4.963 -27.444   5.825  1.00  0.00      WT1  O
+ATOM   3889  H1  TIP3W2362      -4.122 -27.820   6.130  1.00  0.00      WT1  H
+ATOM   3890  H2  TIP3W2362      -5.368 -26.884   6.587  1.00  0.00      WT1  H
+ATOM   3891  OH2 TIP3W2363       4.120 -18.997  13.922  1.00  0.00      WT1  O
+ATOM   3892  H1  TIP3W2363       4.642 -18.528  13.278  1.00  0.00      WT1  H
+ATOM   3893  H2  TIP3W2363       4.467 -19.891  13.851  1.00  0.00      WT1  H
+ATOM   3894  OH2 TIP3W2364      -2.420   1.511  12.748  1.00  0.00      WT1  O
+ATOM   3895  H1  TIP3W2364      -1.567   1.508  13.339  1.00  0.00      WT1  H
+ATOM   3896  H2  TIP3W2364      -2.962   2.312  13.056  1.00  0.00      WT1  H
+ATOM   3897  OH2 TIP3W2365       7.663 -16.151   6.331  1.00  0.00      WT1  O
+ATOM   3898  H1  TIP3W2365       7.288 -15.400   5.938  1.00  0.00      WT1  H
+ATOM   3899  H2  TIP3W2365       6.976 -16.583   6.818  1.00  0.00      WT1  H
+ATOM   3900  OH2 TIP3W2367      -4.971  -1.905  13.224  1.00  0.00      WT1  O
+ATOM   3901  H1  TIP3W2367      -5.102  -2.261  12.362  1.00  0.00      WT1  H
+ATOM   3902  H2  TIP3W2367      -4.750  -0.951  13.104  1.00  0.00      WT1  H
+ATOM   3903  OH2 TIP3W2368       3.256 -16.761  18.893  1.00  0.00      WT1  O
+ATOM   3904  H1  TIP3W2368       2.624 -17.073  18.293  1.00  0.00      WT1  H
+ATOM   3905  H2  TIP3W2368       2.879 -15.848  19.072  1.00  0.00      WT1  H
+ATOM   3906  OH2 TIP3W2376      -5.650  -6.368 -19.243  1.00  0.00      WT1  O
+ATOM   3907  H1  TIP3W2376      -6.034  -6.892 -18.578  1.00  0.00      WT1  H
+ATOM   3908  H2  TIP3W2376      -4.855  -6.883 -19.510  1.00  0.00      WT1  H
+ATOM   3909  OH2 TIP3W2377      -5.239 -25.513 -10.484  1.00  0.00      WT1  O
+ATOM   3910  H1  TIP3W2377      -5.551 -25.126 -11.263  1.00  0.00      WT1  H
+ATOM   3911  H2  TIP3W2377      -4.898 -26.360 -10.808  1.00  0.00      WT1  H
+ATOM   3912  OH2 TIP3W2380      -6.775 -17.118 -15.994  1.00  0.00      WT1  O
+ATOM   3913  H1  TIP3W2380      -6.972 -17.438 -16.885  1.00  0.00      WT1  H
+ATOM   3914  H2  TIP3W2380      -6.562 -16.209 -16.207  1.00  0.00      WT1  H
+ATOM   3915  OH2 TIP3W2381      -3.652 -11.567  10.174  1.00  0.00      WT1  O
+ATOM   3916  H1  TIP3W2381      -3.815 -12.501  10.304  1.00  0.00      WT1  H
+ATOM   3917  H2  TIP3W2381      -3.674 -11.139  11.048  1.00  0.00      WT1  H
+ATOM   3918  OH2 TIP3W2383     -12.032  -0.631   6.774  1.00  0.00      WT1  O
+ATOM   3919  H1  TIP3W2383     -11.855  -1.543   6.449  1.00  0.00      WT1  H
+ATOM   3920  H2  TIP3W2383     -11.608  -0.058   6.129  1.00  0.00      WT1  H
+ATOM   3921  OH2 TIP3W2384      -7.108  -7.365  18.177  1.00  0.00      WT1  O
+ATOM   3922  H1  TIP3W2384      -6.660  -7.911  18.840  1.00  0.00      WT1  H
+ATOM   3923  H2  TIP3W2384      -6.433  -7.379  17.469  1.00  0.00      WT1  H
+ATOM   3924  OH2 TIP3W2385      -9.393   2.510   7.004  1.00  0.00      WT1  O
+ATOM   3925  H1  TIP3W2385      -9.374   1.746   6.479  1.00  0.00      WT1  H
+ATOM   3926  H2  TIP3W2385      -9.184   3.175   6.365  1.00  0.00      WT1  H
+ATOM   3927  OH2 TIP3W2392      -8.468  -0.698  22.176  1.00  0.00      WT1  O
+ATOM   3928  H1  TIP3W2392      -7.926   0.059  22.478  1.00  0.00      WT1  H
+ATOM   3929  H2  TIP3W2392      -7.754  -1.276  21.796  1.00  0.00      WT1  H
+ATOM   3930  OH2 TIP3W2395     -17.538  14.672 -22.422  1.00  0.00      WT1  O
+ATOM   3931  H1  TIP3W2395     -16.620  14.725 -22.102  1.00  0.00      WT1  H
+ATOM   3932  H2  TIP3W2395     -17.694  13.733 -22.471  1.00  0.00      WT1  H
+ATOM   3933  OH2 TIP3W2397     -15.292  -2.071 -18.762  1.00  0.00      WT1  O
+ATOM   3934  H1  TIP3W2397     -15.044  -1.345 -18.280  1.00  0.00      WT1  H
+ATOM   3935  H2  TIP3W2397     -14.466  -2.593 -18.779  1.00  0.00      WT1  H
+ATOM   3936  OH2 TIP3W2399     -11.032   5.918  -6.889  1.00  0.00      WT1  O
+ATOM   3937  H1  TIP3W2399     -10.638   5.525  -6.039  1.00  0.00      WT1  H
+ATOM   3938  H2  TIP3W2399     -10.194   6.262  -7.312  1.00  0.00      WT1  H
+ATOM   3939  OH2 TIP3W2400      -8.220   5.821  -7.233  1.00  0.00      WT1  O
+ATOM   3940  H1  TIP3W2400      -7.354   5.614  -7.524  1.00  0.00      WT1  H
+ATOM   3941  H2  TIP3W2400      -8.510   4.979  -6.846  1.00  0.00      WT1  H
+ATOM   3942  OH2 TIP3W2402     -11.968 -10.206   2.825  1.00  0.00      WT1  O
+ATOM   3943  H1  TIP3W2402     -12.637 -10.177   3.555  1.00  0.00      WT1  H
+ATOM   3944  H2  TIP3W2402     -11.643 -11.092   2.942  1.00  0.00      WT1  H
+ATOM   3945  OH2 TIP3W2404      -4.199   3.254  11.074  1.00  0.00      WT1  O
+ATOM   3946  H1  TIP3W2404      -4.767   2.592  11.518  1.00  0.00      WT1  H
+ATOM   3947  H2  TIP3W2404      -4.358   3.080  10.157  1.00  0.00      WT1  H
+ATOM   3948  OH2 TIP3W2405     -17.849  -5.509   6.059  1.00  0.00      WT1  O
+ATOM   3949  H1  TIP3W2405     -18.596  -4.895   6.057  1.00  0.00      WT1  H
+ATOM   3950  H2  TIP3W2405     -17.069  -4.940   5.915  1.00  0.00      WT1  H
+ATOM   3951  OH2 TIP3W2406      -4.087 -14.411  10.865  1.00  0.00      WT1  O
+ATOM   3952  H1  TIP3W2406      -3.545 -14.878  11.554  1.00  0.00      WT1  H
+ATOM   3953  H2  TIP3W2406      -4.050 -15.018  10.125  1.00  0.00      WT1  H
+ATOM   3954  OH2 TIP3W2407       5.593 -12.941  13.428  1.00  0.00      WT1  O
+ATOM   3955  H1  TIP3W2407       4.831 -13.276  13.073  1.00  0.00      WT1  H
+ATOM   3956  H2  TIP3W2407       5.883 -12.242  12.748  1.00  0.00      WT1  H
+ATOM   3957  OH2 TIP3W2416       9.500   4.237 -12.155  1.00  0.00      WT1  O
+ATOM   3958  H1  TIP3W2416       9.114   3.481 -11.615  1.00  0.00      WT1  H
+ATOM   3959  H2  TIP3W2416       8.807   4.360 -12.855  1.00  0.00      WT1  H
+ATOM   3960  OH2 TIP3W2417      -9.110  12.413 -17.265  1.00  0.00      WT1  O
+ATOM   3961  H1  TIP3W2417      -8.734  11.724 -16.726  1.00  0.00      WT1  H
+ATOM   3962  H2  TIP3W2417      -8.659  12.376 -18.112  1.00  0.00      WT1  H
+ATOM   3963  OH2 TIP3W2419      -3.441  -0.087 -21.145  1.00  0.00      WT1  O
+ATOM   3964  H1  TIP3W2419      -3.598  -1.020 -21.212  1.00  0.00      WT1  H
+ATOM   3965  H2  TIP3W2419      -4.334   0.262 -20.861  1.00  0.00      WT1  H
+ATOM   3966  OH2 TIP3W2420       6.964   3.049  -0.386  1.00  0.00      WT1  O
+ATOM   3967  H1  TIP3W2420       6.159   3.291  -0.826  1.00  0.00      WT1  H
+ATOM   3968  H2  TIP3W2420       7.358   3.943  -0.116  1.00  0.00      WT1  H
+ATOM   3969  OH2 TIP3W2421     -12.949  -0.704 -10.833  1.00  0.00      WT1  O
+ATOM   3970  H1  TIP3W2421     -13.035   0.223 -11.163  1.00  0.00      WT1  H
+ATOM   3971  H2  TIP3W2421     -12.209  -0.601 -10.167  1.00  0.00      WT1  H
+ATOM   3972  OH2 TIP3W2423      -9.828   9.115 -12.226  1.00  0.00      WT1  O
+ATOM   3973  H1  TIP3W2423      -9.094   9.473 -12.799  1.00  0.00      WT1  H
+ATOM   3974  H2  TIP3W2423     -10.431   9.883 -12.319  1.00  0.00      WT1  H
+ATOM   3975  OH2 TIP3W2424       4.859   4.126  12.925  1.00  0.00      WT1  O
+ATOM   3976  H1  TIP3W2424       4.641   4.918  13.409  1.00  0.00      WT1  H
+ATOM   3977  H2  TIP3W2424       4.138   3.512  13.251  1.00  0.00      WT1  H
+ATOM   3978  OH2 TIP3W2425      -9.191  11.533   6.042  1.00  0.00      WT1  O
+ATOM   3979  H1  TIP3W2425      -9.192  10.923   6.781  1.00  0.00      WT1  H
+ATOM   3980  H2  TIP3W2425      -9.579  10.994   5.279  1.00  0.00      WT1  H
+ATOM   3981  OH2 TIP3W2427       9.206  -7.339  14.207  1.00  0.00      WT1  O
+ATOM   3982  H1  TIP3W2427       9.631  -6.732  14.803  1.00  0.00      WT1  H
+ATOM   3983  H2  TIP3W2427       9.550  -8.191  14.552  1.00  0.00      WT1  H
+ATOM   3984  OH2 TIP3W2428      -0.208  12.809  15.798  1.00  0.00      WT1  O
+ATOM   3985  H1  TIP3W2428      -0.125  11.892  15.529  1.00  0.00      WT1  H
+ATOM   3986  H2  TIP3W2428       0.741  13.129  15.725  1.00  0.00      WT1  H
+ATOM   3987  OH2 TIP3W2430     -17.355   0.964  19.220  1.00  0.00      WT1  O
+ATOM   3988  H1  TIP3W2430     -16.572   0.366  19.468  1.00  0.00      WT1  H
+ATOM   3989  H2  TIP3W2430     -17.804   0.400  18.523  1.00  0.00      WT1  H
+ATOM   3990  OH2 TIP3W2431      -9.471  22.606  19.517  1.00  0.00      WT1  O
+ATOM   3991  H1  TIP3W2431      -8.831  22.594  18.847  1.00  0.00      WT1  H
+ATOM   3992  H2  TIP3W2431      -8.945  22.170  20.211  1.00  0.00      WT1  H
+ATOM   3993  OH2 TIP3W2436      -6.167  -1.028 -18.767  1.00  0.00      WT1  O
+ATOM   3994  H1  TIP3W2436      -6.083  -0.646 -17.910  1.00  0.00      WT1  H
+ATOM   3995  H2  TIP3W2436      -6.249  -1.983 -18.620  1.00  0.00      WT1  H
+ATOM   3996  OH2 TIP3W2440      -5.370  11.553 -13.815  1.00  0.00      WT1  O
+ATOM   3997  H1  TIP3W2440      -4.440  11.143 -13.906  1.00  0.00      WT1  H
+ATOM   3998  H2  TIP3W2440      -5.269  12.409 -14.229  1.00  0.00      WT1  H
+ATOM   3999  OH2 TIP3W2441     -11.675  13.073 -15.699  1.00  0.00      WT1  O
+ATOM   4000  H1  TIP3W2441     -10.799  13.050 -16.143  1.00  0.00      WT1  H
+ATOM   4001  H2  TIP3W2441     -12.234  12.565 -16.292  1.00  0.00      WT1  H
+ATOM   4002  OH2 TIP3W2443      -7.857   4.488   2.218  1.00  0.00      WT1  O
+ATOM   4003  H1  TIP3W2443      -7.808   5.328   1.750  1.00  0.00      WT1  H
+ATOM   4004  H2  TIP3W2443      -8.757   4.472   2.522  1.00  0.00      WT1  H
+ATOM   4005  OH2 TIP3W2446      -0.368   5.629  20.298  1.00  0.00      WT1  O
+ATOM   4006  H1  TIP3W2446       0.061   4.992  20.923  1.00  0.00      WT1  H
+ATOM   4007  H2  TIP3W2446       0.165   5.398  19.446  1.00  0.00      WT1  H
+ATOM   4008  OH2 TIP3W2447      -2.920  20.898  -8.907  1.00  0.00      WT1  O
+ATOM   4009  H1  TIP3W2447      -2.094  20.892  -8.442  1.00  0.00      WT1  H
+ATOM   4010  H2  TIP3W2447      -3.103  21.842  -9.087  1.00  0.00      WT1  H
+ATOM   4011  OH2 TIP3W2448       4.768  11.245  20.035  1.00  0.00      WT1  O
+ATOM   4012  H1  TIP3W2448       4.511  11.313  20.968  1.00  0.00      WT1  H
+ATOM   4013  H2  TIP3W2448       4.293  12.019  19.630  1.00  0.00      WT1  H
+ATOM   4014  OH2 TIP3W2449      -6.204 -12.490  14.219  1.00  0.00      WT1  O
+ATOM   4015  H1  TIP3W2449      -6.399 -13.343  13.761  1.00  0.00      WT1  H
+ATOM   4016  H2  TIP3W2449      -6.137 -12.728  15.135  1.00  0.00      WT1  H
+ATOM   4017  OH2 TIP3W2450      -2.099   4.202  15.113  1.00  0.00      WT1  O
+ATOM   4018  H1  TIP3W2450      -2.044   3.952  14.144  1.00  0.00      WT1  H
+ATOM   4019  H2  TIP3W2450      -2.665   4.999  15.034  1.00  0.00      WT1  H
+ATOM   4020  OH2 TIP3W2452      -1.519   2.810  22.649  1.00  0.00      WT1  O
+ATOM   4021  H1  TIP3W2452      -1.760   2.407  21.818  1.00  0.00      WT1  H
+ATOM   4022  H2  TIP3W2452      -1.854   3.760  22.538  1.00  0.00      WT1  H
+ATOM   4023  OH2 TIP3W2453       9.762 -13.662  20.899  1.00  0.00      WT1  O
+ATOM   4024  H1  TIP3W2453      10.008 -14.434  21.407  1.00  0.00      WT1  H
+ATOM   4025  H2  TIP3W2453       9.565 -13.080  21.582  1.00  0.00      WT1  H
+ATOM   4026  OH2 TIP3W2454      -5.762   8.525  21.594  1.00  0.00      WT1  O
+ATOM   4027  H1  TIP3W2454      -5.074   8.611  22.248  1.00  0.00      WT1  H
+ATOM   4028  H2  TIP3W2454      -5.355   8.114  20.805  1.00  0.00      WT1  H
+ATOM   4029  OH2 TIP3W2458       2.367   4.661 -20.279  1.00  0.00      WT1  O
+ATOM   4030  H1  TIP3W2458       3.029   4.560 -20.992  1.00  0.00      WT1  H
+ATOM   4031  H2  TIP3W2458       1.559   4.109 -20.627  1.00  0.00      WT1  H
+ATOM   4032  OH2 TIP3W2459      -3.323  15.246 -14.049  1.00  0.00      WT1  O
+ATOM   4033  H1  TIP3W2459      -3.830  14.929 -13.299  1.00  0.00      WT1  H
+ATOM   4034  H2  TIP3W2459      -3.216  16.215 -13.867  1.00  0.00      WT1  H
+ATOM   4035  OH2 TIP3W2460       0.806   3.742 -17.873  1.00  0.00      WT1  O
+ATOM   4036  H1  TIP3W2460      -0.132   3.846 -18.160  1.00  0.00      WT1  H
+ATOM   4037  H2  TIP3W2460       1.187   4.189 -18.637  1.00  0.00      WT1  H
+ATOM   4038  OH2 TIP3W2461      -1.116  24.881 -21.940  1.00  0.00      WT1  O
+ATOM   4039  H1  TIP3W2461      -1.598  24.627 -22.726  1.00  0.00      WT1  H
+ATOM   4040  H2  TIP3W2461      -0.520  25.562 -22.377  1.00  0.00      WT1  H
+ATOM   4041  OH2 TIP3W2462     -21.485  12.270  -0.012  1.00  0.00      WT1  O
+ATOM   4042  H1  TIP3W2462     -20.746  12.144   0.577  1.00  0.00      WT1  H
+ATOM   4043  H2  TIP3W2462     -21.618  13.262   0.051  1.00  0.00      WT1  H
+ATOM   4044  OH2 TIP3W2463     -12.949   3.924  -3.590  1.00  0.00      WT1  O
+ATOM   4045  H1  TIP3W2463     -12.118   3.779  -3.211  1.00  0.00      WT1  H
+ATOM   4046  H2  TIP3W2463     -12.934   3.273  -4.312  1.00  0.00      WT1  H
+ATOM   4047  OH2 TIP3W2464      -9.012  -0.913   2.595  1.00  0.00      WT1  O
+ATOM   4048  H1  TIP3W2464      -8.530  -0.789   1.806  1.00  0.00      WT1  H
+ATOM   4049  H2  TIP3W2464      -8.337  -1.364   3.120  1.00  0.00      WT1  H
+ATOM   4050  OH2 TIP3W2466       0.849   4.592  15.589  1.00  0.00      WT1  O
+ATOM   4051  H1  TIP3W2466      -0.015   4.387  15.247  1.00  0.00      WT1  H
+ATOM   4052  H2  TIP3W2466       1.358   4.392  14.824  1.00  0.00      WT1  H
+ATOM   4053  OH2 TIP3W2467      -6.985   5.509  10.655  1.00  0.00      WT1  O
+ATOM   4054  H1  TIP3W2467      -6.939   5.458   9.698  1.00  0.00      WT1  H
+ATOM   4055  H2  TIP3W2467      -6.623   6.403  10.800  1.00  0.00      WT1  H
+ATOM   4056  OH2 TIP3W2468     -20.429  26.547   7.506  1.00  0.00      WT1  O
+ATOM   4057  H1  TIP3W2468     -21.215  26.852   7.961  1.00  0.00      WT1  H
+ATOM   4058  H2  TIP3W2468     -19.637  26.865   8.041  1.00  0.00      WT1  H
+ATOM   4059  OH2 TIP3W2471     -20.276   6.845  19.864  1.00  0.00      WT1  O
+ATOM   4060  H1  TIP3W2471     -19.930   6.135  20.407  1.00  0.00      WT1  H
+ATOM   4061  H2  TIP3W2471     -21.161   6.559  19.592  1.00  0.00      WT1  H
+ATOM   4062  OH2 TIP3W2473      -2.922  -5.500  18.569  1.00  0.00      WT1  O
+ATOM   4063  H1  TIP3W2473      -3.015  -5.449  17.636  1.00  0.00      WT1  H
+ATOM   4064  H2  TIP3W2473      -2.874  -6.441  18.785  1.00  0.00      WT1  H
+ATOM   4065  OH2 TIP3W2479      -9.905   1.287  -0.182  1.00  0.00      WT1  O
+ATOM   4066  H1  TIP3W2479     -10.072   1.084  -1.117  1.00  0.00      WT1  H
+ATOM   4067  H2  TIP3W2479     -10.549   0.720   0.248  1.00  0.00      WT1  H
+ATOM   4068  OH2 TIP3W2480      -4.848  11.608  -4.949  1.00  0.00      WT1  O
+ATOM   4069  H1  TIP3W2480      -4.709  11.539  -5.886  1.00  0.00      WT1  H
+ATOM   4070  H2  TIP3W2480      -3.963  11.875  -4.579  1.00  0.00      WT1  H
+ATOM   4071  OH2 TIP3W2482     -14.613   5.050 -22.356  1.00  0.00      WT1  O
+ATOM   4072  H1  TIP3W2482     -14.631   5.554 -21.494  1.00  0.00      WT1  H
+ATOM   4073  H2  TIP3W2482     -15.451   5.325 -22.803  1.00  0.00      WT1  H
+ATOM   4074  OH2 TIP3W2483      -7.749  12.850 -11.487  1.00  0.00      WT1  O
+ATOM   4075  H1  TIP3W2483      -8.555  12.975 -10.977  1.00  0.00      WT1  H
+ATOM   4076  H2  TIP3W2483      -8.166  12.704 -12.368  1.00  0.00      WT1  H
+ATOM   4077  OH2 TIP3W2484     -15.178   7.759  -3.520  1.00  0.00      WT1  O
+ATOM   4078  H1  TIP3W2484     -14.466   7.130  -3.925  1.00  0.00      WT1  H
+ATOM   4079  H2  TIP3W2484     -15.043   8.546  -4.031  1.00  0.00      WT1  H
+ATOM   4080  OH2 TIP3W2485       1.731   2.383  19.287  1.00  0.00      WT1  O
+ATOM   4081  H1  TIP3W2485       2.067   1.825  18.596  1.00  0.00      WT1  H
+ATOM   4082  H2  TIP3W2485       2.147   2.092  20.060  1.00  0.00      WT1  H
+ATOM   4083  OH2 TIP3W2486       0.917  13.159   9.992  1.00  0.00      WT1  O
+ATOM   4084  H1  TIP3W2486       1.429  12.422  10.061  1.00  0.00      WT1  H
+ATOM   4085  H2  TIP3W2486       1.525  13.780   9.650  1.00  0.00      WT1  H
+ATOM   4086  OH2 TIP3W2487     -10.717  13.822   5.311  1.00  0.00      WT1  O
+ATOM   4087  H1  TIP3W2487     -11.484  13.312   5.438  1.00  0.00      WT1  H
+ATOM   4088  H2  TIP3W2487      -9.967  13.241   5.254  1.00  0.00      WT1  H
+ATOM   4089  OH2 TIP3W2488      -9.702   6.725  10.010  1.00  0.00      WT1  O
+ATOM   4090  H1  TIP3W2488     -10.200   5.999   9.529  1.00  0.00      WT1  H
+ATOM   4091  H2  TIP3W2488      -8.957   6.368  10.463  1.00  0.00      WT1  H
+ATOM   4092  OH2 TIP3W2489      -7.638  10.423  10.824  1.00  0.00      WT1  O
+ATOM   4093  H1  TIP3W2489      -8.050  10.503  11.693  1.00  0.00      WT1  H
+ATOM   4094  H2  TIP3W2489      -7.374   9.486  10.883  1.00  0.00      WT1  H
+ATOM   4095  OH2 TIP3W2491      -5.483  20.363  20.091  1.00  0.00      WT1  O
+ATOM   4096  H1  TIP3W2491      -4.698  20.008  19.620  1.00  0.00      WT1  H
+ATOM   4097  H2  TIP3W2491      -6.107  19.611  20.102  1.00  0.00      WT1  H
+ATOM   4098  OH2 TIP3W2492      -3.820   6.669  14.584  1.00  0.00      WT1  O
+ATOM   4099  H1  TIP3W2492      -4.768   6.480  14.787  1.00  0.00      WT1  H
+ATOM   4100  H2  TIP3W2492      -3.628   7.390  15.159  1.00  0.00      WT1  H
+ATOM   4101  OH2 TIP3W2494       4.069  18.082   1.955  1.00  0.00      WT1  O
+ATOM   4102  H1  TIP3W2494       4.428  17.329   2.580  1.00  0.00      WT1  H
+ATOM   4103  H2  TIP3W2494       4.058  18.889   2.493  1.00  0.00      WT1  H
+ATOM   4104  OH2 TIP3W2499      -0.635  19.455 -14.637  1.00  0.00      WT1  O
+ATOM   4105  H1  TIP3W2499      -1.273  20.179 -14.707  1.00  0.00      WT1  H
+ATOM   4106  H2  TIP3W2499       0.042  19.784 -14.007  1.00  0.00      WT1  H
+ATOM   4107  OH2 TIP3W2500     -20.430   9.414  -7.382  1.00  0.00      WT1  O
+ATOM   4108  H1  TIP3W2500     -20.916   9.410  -6.525  1.00  0.00      WT1  H
+ATOM   4109  H2  TIP3W2500     -19.673   8.788  -7.266  1.00  0.00      WT1  H
+ATOM   4110  OH2 TIP3W2501      12.155   6.272  -0.203  1.00  0.00      WT1  O
+ATOM   4111  H1  TIP3W2501      12.251   6.409  -1.144  1.00  0.00      WT1  H
+ATOM   4112  H2  TIP3W2501      11.262   6.585  -0.016  1.00  0.00      WT1  H
+ATOM   4113  OH2 TIP3W2503     -10.275  14.785 -11.056  1.00  0.00      WT1  O
+ATOM   4114  H1  TIP3W2503     -10.300  13.913 -10.752  1.00  0.00      WT1  H
+ATOM   4115  H2  TIP3W2503      -9.834  15.291 -10.296  1.00  0.00      WT1  H
+ATOM   4116  OH2 TIP3W2504       7.241   9.749  12.426  1.00  0.00      WT1  O
+ATOM   4117  H1  TIP3W2504       6.854   9.092  11.873  1.00  0.00      WT1  H
+ATOM   4118  H2  TIP3W2504       8.165   9.675  12.119  1.00  0.00      WT1  H
+ATOM   4119  OH2 TIP3W2507       6.556   1.365   8.458  1.00  0.00      WT1  O
+ATOM   4120  H1  TIP3W2507       6.286   0.706   9.081  1.00  0.00      WT1  H
+ATOM   4121  H2  TIP3W2507       5.862   1.359   7.804  1.00  0.00      WT1  H
+ATOM   4122  OH2 TIP3W2508     -11.382  -2.274  -3.750  1.00  0.00      WT1  O
+ATOM   4123  H1  TIP3W2508     -11.364  -1.330  -3.461  1.00  0.00      WT1  H
+ATOM   4124  H2  TIP3W2508     -11.359  -2.739  -2.886  1.00  0.00      WT1  H
+ATOM   4125  OH2 TIP3W2509      15.315  11.625   5.097  1.00  0.00      WT1  O
+ATOM   4126  H1  TIP3W2509      14.537  11.907   4.568  1.00  0.00      WT1  H
+ATOM   4127  H2  TIP3W2509      16.068  12.216   4.942  1.00  0.00      WT1  H
+ATOM   4128  OH2 TIP3W2510      -7.516  24.284  15.248  1.00  0.00      WT1  O
+ATOM   4129  H1  TIP3W2510      -7.396  23.377  15.420  1.00  0.00      WT1  H
+ATOM   4130  H2  TIP3W2510      -6.629  24.612  15.141  1.00  0.00      WT1  H
+ATOM   4131  OH2 TIP3W2511     -13.532  10.715   7.687  1.00  0.00      WT1  O
+ATOM   4132  H1  TIP3W2511     -13.383  11.418   6.940  1.00  0.00      WT1  H
+ATOM   4133  H2  TIP3W2511     -14.119  10.135   7.277  1.00  0.00      WT1  H
+ATOM   4134  OH2 TIP3W2512      -5.759  11.142   8.736  1.00  0.00      WT1  O
+ATOM   4135  H1  TIP3W2512      -6.249  11.828   8.311  1.00  0.00      WT1  H
+ATOM   4136  H2  TIP3W2512      -6.385  10.841   9.383  1.00  0.00      WT1  H
+ATOM   4137  OH2 TIP3W2513      -1.103  -5.735  20.684  1.00  0.00      WT1  O
+ATOM   4138  H1  TIP3W2513      -1.899  -5.660  20.136  1.00  0.00      WT1  H
+ATOM   4139  H2  TIP3W2513      -0.929  -4.788  20.960  1.00  0.00      WT1  H
+ATOM   4140  OH2 TIP3W2514      -5.694  13.248  20.745  1.00  0.00      WT1  O
+ATOM   4141  H1  TIP3W2514      -6.096  13.356  21.665  1.00  0.00      WT1  H
+ATOM   4142  H2  TIP3W2514      -4.918  13.868  20.873  1.00  0.00      WT1  H
+ATOM   4143  OH2 TIP3W2515      -6.368  10.413  14.428  1.00  0.00      WT1  O
+ATOM   4144  H1  TIP3W2515      -5.792  10.934  13.870  1.00  0.00      WT1  H
+ATOM   4145  H2  TIP3W2515      -6.072  10.610  15.357  1.00  0.00      WT1  H
+ATOM   4146  OH2 TIP3W2519     -16.243   8.795 -15.480  1.00  0.00      WT1  O
+ATOM   4147  H1  TIP3W2519     -16.894   9.274 -14.928  1.00  0.00      WT1  H
+ATOM   4148  H2  TIP3W2519     -15.381   8.786 -14.985  1.00  0.00      WT1  H
+ATOM   4149  OH2 TIP3W2521     -17.593  13.391  -8.556  1.00  0.00      WT1  O
+ATOM   4150  H1  TIP3W2521     -17.441  14.253  -8.193  1.00  0.00      WT1  H
+ATOM   4151  H2  TIP3W2521     -18.520  13.135  -8.264  1.00  0.00      WT1  H
+ATOM   4152  OH2 TIP3W2522       8.277  24.616 -21.580  1.00  0.00      WT1  O
+ATOM   4153  H1  TIP3W2522       8.314  25.594 -21.469  1.00  0.00      WT1  H
+ATOM   4154  H2  TIP3W2522       7.531  24.572 -22.203  1.00  0.00      WT1  H
+ATOM   4155  OH2 TIP3W2523      -7.148   9.520 -13.680  1.00  0.00      WT1  O
+ATOM   4156  H1  TIP3W2523      -7.188   8.982 -14.429  1.00  0.00      WT1  H
+ATOM   4157  H2  TIP3W2523      -6.456  10.209 -13.918  1.00  0.00      WT1  H
+ATOM   4158  OH2 TIP3W2525     -19.067  20.728 -20.434  1.00  0.00      WT1  O
+ATOM   4159  H1  TIP3W2525     -19.596  21.409 -20.907  1.00  0.00      WT1  H
+ATOM   4160  H2  TIP3W2525     -18.957  20.038 -21.120  1.00  0.00      WT1  H
+ATOM   4161  OH2 TIP3W2526      -9.550  16.107 -13.305  1.00  0.00      WT1  O
+ATOM   4162  H1  TIP3W2526      -8.674  16.420 -13.074  1.00  0.00      WT1  H
+ATOM   4163  H2  TIP3W2526      -9.768  15.631 -12.457  1.00  0.00      WT1  H
+ATOM   4164  OH2 TIP3W2527       3.421  22.589  -6.076  1.00  0.00      WT1  O
+ATOM   4165  H1  TIP3W2527       3.066  23.502  -6.076  1.00  0.00      WT1  H
+ATOM   4166  H2  TIP3W2527       4.279  22.651  -5.548  1.00  0.00      WT1  H
+ATOM   4167  OH2 TIP3W2528      -1.069   8.592  -9.879  1.00  0.00      WT1  O
+ATOM   4168  H1  TIP3W2528      -0.904   9.219 -10.560  1.00  0.00      WT1  H
+ATOM   4169  H2  TIP3W2528      -1.083   7.800 -10.362  1.00  0.00      WT1  H
+ATOM   4170  OH2 TIP3W2529     -13.328  19.792  -9.550  1.00  0.00      WT1  O
+ATOM   4171  H1  TIP3W2529     -12.428  19.868  -9.860  1.00  0.00      WT1  H
+ATOM   4172  H2  TIP3W2529     -13.202  19.569  -8.593  1.00  0.00      WT1  H
+ATOM   4173  OH2 TIP3W2531       4.923  15.476  12.591  1.00  0.00      WT1  O
+ATOM   4174  H1  TIP3W2531       5.278  15.269  13.409  1.00  0.00      WT1  H
+ATOM   4175  H2  TIP3W2531       4.596  14.644  12.311  1.00  0.00      WT1  H
+ATOM   4176  OH2 TIP3W2532     -10.588  26.758  21.317  1.00  0.00      WT1  O
+ATOM   4177  H1  TIP3W2532     -11.045  27.461  21.934  1.00  0.00      WT1  H
+ATOM   4178  H2  TIP3W2532     -10.634  27.236  20.438  1.00  0.00      WT1  H
+ATOM   4179  OH2 TIP3W2533      -6.485  22.942  11.585  1.00  0.00      WT1  O
+ATOM   4180  H1  TIP3W2533      -6.689  23.851  11.971  1.00  0.00      WT1  H
+ATOM   4181  H2  TIP3W2533      -7.136  22.382  11.956  1.00  0.00      WT1  H
+ATOM   4182  OH2 TIP3W2539     -13.844  22.100 -22.240  1.00  0.00      WT1  O
+ATOM   4183  H1  TIP3W2539     -14.063  22.550 -21.436  1.00  0.00      WT1  H
+ATOM   4184  H2  TIP3W2539     -12.912  22.071 -22.148  1.00  0.00      WT1  H
+ATOM   4185  OH2 TIP3W2540     -11.049  12.356 -21.080  1.00  0.00      WT1  O
+ATOM   4186  H1  TIP3W2540     -11.637  12.745 -21.714  1.00  0.00      WT1  H
+ATOM   4187  H2  TIP3W2540     -10.239  12.476 -21.501  1.00  0.00      WT1  H
+ATOM   4188  OH2 TIP3W2541     -14.290   2.386 -17.386  1.00  0.00      WT1  O
+ATOM   4189  H1  TIP3W2541     -14.958   2.295 -18.080  1.00  0.00      WT1  H
+ATOM   4190  H2  TIP3W2541     -13.674   3.080 -17.707  1.00  0.00      WT1  H
+ATOM   4191  OH2 TIP3W2544      -7.371  14.117  -3.584  1.00  0.00      WT1  O
+ATOM   4192  H1  TIP3W2544      -6.455  13.956  -3.829  1.00  0.00      WT1  H
+ATOM   4193  H2  TIP3W2544      -7.780  14.593  -4.260  1.00  0.00      WT1  H
+ATOM   4194  OH2 TIP3W2545       2.831  18.063  -7.366  1.00  0.00      WT1  O
+ATOM   4195  H1  TIP3W2545       3.044  18.940  -7.762  1.00  0.00      WT1  H
+ATOM   4196  H2  TIP3W2545       2.289  18.224  -6.572  1.00  0.00      WT1  H
+ATOM   4197  OH2 TIP3W2547       8.027  19.650 -16.174  1.00  0.00      WT1  O
+ATOM   4198  H1  TIP3W2547       7.768  20.016 -15.257  1.00  0.00      WT1  H
+ATOM   4199  H2  TIP3W2547       7.338  19.969 -16.752  1.00  0.00      WT1  H
+ATOM   4200  OH2 TIP3W2548      -9.930  22.681  -4.857  1.00  0.00      WT1  O
+ATOM   4201  H1  TIP3W2548     -10.455  23.221  -4.199  1.00  0.00      WT1  H
+ATOM   4202  H2  TIP3W2548     -10.461  21.831  -5.107  1.00  0.00      WT1  H
+ATOM   4203  OH2 TIP3W2549      -4.887  24.240   2.785  1.00  0.00      WT1  O
+ATOM   4204  H1  TIP3W2549      -4.468  23.516   3.282  1.00  0.00      WT1  H
+ATOM   4205  H2  TIP3W2549      -5.151  24.805   3.479  1.00  0.00      WT1  H
+ATOM   4206  OH2 TIP3W2550       0.412  23.820   8.087  1.00  0.00      WT1  O
+ATOM   4207  H1  TIP3W2550       1.000  23.125   7.704  1.00  0.00      WT1  H
+ATOM   4208  H2  TIP3W2550       0.374  23.664   9.054  1.00  0.00      WT1  H
+ATOM   4209  OH2 TIP3W2551       0.726  15.597   4.185  1.00  0.00      WT1  O
+ATOM   4210  H1  TIP3W2551       1.289  14.751   4.118  1.00  0.00      WT1  H
+ATOM   4211  H2  TIP3W2551       0.873  15.960   5.106  1.00  0.00      WT1  H
+ATOM   4212  OH2 TIP3W2552     -13.389  18.243  14.756  1.00  0.00      WT1  O
+ATOM   4213  H1  TIP3W2552     -12.939  18.617  15.447  1.00  0.00      WT1  H
+ATOM   4214  H2  TIP3W2552     -14.072  17.631  15.164  1.00  0.00      WT1  H
+ATOM   4215  OH2 TIP3W2553       3.018  20.353   3.286  1.00  0.00      WT1  O
+ATOM   4216  H1  TIP3W2553       2.427  21.094   3.020  1.00  0.00      WT1  H
+ATOM   4217  H2  TIP3W2553       2.520  19.841   3.922  1.00  0.00      WT1  H
+ATOM   4218  OH2 TIP3W2554     -11.255  27.960  11.707  1.00  0.00      WT1  O
+ATOM   4219  H1  TIP3W2554     -10.544  28.346  12.275  1.00  0.00      WT1  H
+ATOM   4220  H2  TIP3W2554     -11.311  27.083  12.111  1.00  0.00      WT1  H
+ATOM   4221  OH2 TIP3W2556      -8.232  27.556  22.810  1.00  0.00      WT1  O
+ATOM   4222  H1  TIP3W2556      -8.990  27.198  22.463  1.00  0.00      WT1  H
+ATOM   4223  H2  TIP3W2556      -7.776  28.028  22.115  1.00  0.00      WT1  H
+ATOM   4224  OH2 TIP3W2558       2.009  23.842  21.040  1.00  0.00      WT1  O
+ATOM   4225  H1  TIP3W2558       1.681  23.473  21.830  1.00  0.00      WT1  H
+ATOM   4226  H2  TIP3W2558       1.319  23.465  20.418  1.00  0.00      WT1  H
+ATOM   4227  OH2 TIP3W2562       0.406  11.432 -22.646  1.00  0.00      WT1  O
+ATOM   4228  H1  TIP3W2562       0.096  12.347 -22.996  1.00  0.00      WT1  H
+ATOM   4229  H2  TIP3W2562       0.836  11.667 -21.816  1.00  0.00      WT1  H
+ATOM   4230  OH2 TIP3W2563      -4.436   9.872 -19.151  1.00  0.00      WT1  O
+ATOM   4231  H1  TIP3W2563      -4.753   9.163 -19.694  1.00  0.00      WT1  H
+ATOM   4232  H2  TIP3W2563      -5.282  10.385 -18.997  1.00  0.00      WT1  H
+ATOM   4233  OH2 TIP3W2564      -5.276  21.699 -19.232  1.00  0.00      WT1  O
+ATOM   4234  H1  TIP3W2564      -5.748  21.609 -20.115  1.00  0.00      WT1  H
+ATOM   4235  H2  TIP3W2564      -5.972  21.967 -18.645  1.00  0.00      WT1  H
+ATOM   4236  OH2 TIP3W2565       0.432  18.360 -16.863  1.00  0.00      WT1  O
+ATOM   4237  H1  TIP3W2565       0.744  19.161 -17.349  1.00  0.00      WT1  H
+ATOM   4238  H2  TIP3W2565       0.129  18.786 -16.014  1.00  0.00      WT1  H
+ATOM   4239  OH2 TIP3W2567      -9.979  27.305  -6.200  1.00  0.00      WT1  O
+ATOM   4240  H1  TIP3W2567      -9.085  27.423  -5.800  1.00  0.00      WT1  H
+ATOM   4241  H2  TIP3W2567     -10.468  27.998  -5.731  1.00  0.00      WT1  H
+ATOM   4242  OH2 TIP3W2568     -20.225  30.700   1.511  1.00  0.00      WT1  O
+ATOM   4243  H1  TIP3W2568     -20.267  31.114   0.662  1.00  0.00      WT1  H
+ATOM   4244  H2  TIP3W2568     -21.164  30.696   1.788  1.00  0.00      WT1  H
+ATOM   4245  OH2 TIP3W2569     -12.232  31.016   0.738  1.00  0.00      WT1  O
+ATOM   4246  H1  TIP3W2569     -12.974  30.669   0.153  1.00  0.00      WT1  H
+ATOM   4247  H2  TIP3W2569     -12.530  31.967   0.921  1.00  0.00      WT1  H
+ATOM   4248  OH2 TIP3W2570     -18.388  26.333  -9.100  1.00  0.00      WT1  O
+ATOM   4249  H1  TIP3W2570     -18.983  25.831  -9.680  1.00  0.00      WT1  H
+ATOM   4250  H2  TIP3W2570     -17.999  27.039  -9.675  1.00  0.00      WT1  H
+ATOM   4251  OH2 TIP3W2571      -1.267  28.409   3.604  1.00  0.00      WT1  O
+ATOM   4252  H1  TIP3W2571      -0.400  27.951   3.599  1.00  0.00      WT1  H
+ATOM   4253  H2  TIP3W2571      -1.615  28.360   2.715  1.00  0.00      WT1  H
+ATOM   4254  OH2 TIP3W2572      -9.700  26.899   6.286  1.00  0.00      WT1  O
+ATOM   4255  H1  TIP3W2572     -10.419  26.199   6.305  1.00  0.00      WT1  H
+ATOM   4256  H2  TIP3W2572      -9.871  27.337   5.445  1.00  0.00      WT1  H
+ATOM   4257  OH2 TIP3W2574     -13.976  20.614  10.116  1.00  0.00      WT1  O
+ATOM   4258  H1  TIP3W2574     -14.383  21.487   9.905  1.00  0.00      WT1  H
+ATOM   4259  H2  TIP3W2574     -14.721  20.006  10.152  1.00  0.00      WT1  H
+ATOM   4260  OH2 TIP3W2575       0.695  22.556  18.784  1.00  0.00      WT1  O
+ATOM   4261  H1  TIP3W2575       0.248  23.376  18.593  1.00  0.00      WT1  H
+ATOM   4262  H2  TIP3W2575       0.607  22.053  18.007  1.00  0.00      WT1  H
+ATOM   4263  OH2 TIP3W2580       3.162  20.410 -20.202  1.00  0.00      WT1  O
+ATOM   4264  H1  TIP3W2580       3.669  20.949 -20.802  1.00  0.00      WT1  H
+ATOM   4265  H2  TIP3W2580       3.753  19.792 -19.835  1.00  0.00      WT1  H
+ATOM   4266  OH2 TIP3W2582      -9.281   4.561 -22.422  1.00  0.00      WT1  O
+ATOM   4267  H1  TIP3W2582     -10.237   4.670 -22.599  1.00  0.00      WT1  H
+ATOM   4268  H2  TIP3W2582      -8.853   5.384 -22.651  1.00  0.00      WT1  H
+ATOM   4269  OH2 TIP3W2584      -9.569  15.222 -16.232  1.00  0.00      WT1  O
+ATOM   4270  H1  TIP3W2584      -8.854  14.615 -16.521  1.00  0.00      WT1  H
+ATOM   4271  H2  TIP3W2584      -9.189  15.730 -15.526  1.00  0.00      WT1  H
+ATOM   4272  OH2 TIP3W2587       2.514 -26.664  -1.315  1.00  0.00      WT1  O
+ATOM   4273  H1  TIP3W2587       2.858 -27.319  -2.009  1.00  0.00      WT1  H
+ATOM   4274  H2  TIP3W2587       3.135 -26.831  -0.598  1.00  0.00      WT1  H
+ATOM   4275  OH2 TIP3W2588     -14.137  18.852  -1.687  1.00  0.00      WT1  O
+ATOM   4276  H1  TIP3W2588     -14.396  19.533  -0.995  1.00  0.00      WT1  H
+ATOM   4277  H2  TIP3W2588     -14.439  19.295  -2.432  1.00  0.00      WT1  H
+ATOM   4278  OH2 TIP3W2589     -17.103  17.373  -4.815  1.00  0.00      WT1  O
+ATOM   4279  H1  TIP3W2589     -16.312  16.792  -4.784  1.00  0.00      WT1  H
+ATOM   4280  H2  TIP3W2589     -16.613  18.252  -4.842  1.00  0.00      WT1  H
+ATOM   4281  OH2 TIP3W2590      -4.452 -31.058  21.855  1.00  0.00      WT1  O
+ATOM   4282  H1  TIP3W2590      -4.701 -31.790  21.318  1.00  0.00      WT1  H
+ATOM   4283  H2  TIP3W2590      -4.742 -30.297  21.320  1.00  0.00      WT1  H
+ATOM   4284  OH2 TIP3W2591     -13.071 -31.796   7.133  1.00  0.00      WT1  O
+ATOM   4285  H1  TIP3W2591     -12.579 -32.164   6.402  1.00  0.00      WT1  H
+ATOM   4286  H2  TIP3W2591     -12.276 -31.371   7.670  1.00  0.00      WT1  H
+ATOM   4287  OH2 TIP3W2592      -9.725  20.877   9.507  1.00  0.00      WT1  O
+ATOM   4288  H1  TIP3W2592     -10.282  20.283   9.004  1.00  0.00      WT1  H
+ATOM   4289  H2  TIP3W2592      -9.586  20.367  10.279  1.00  0.00      WT1  H
+ATOM   4290  OH2 TIP3W2593      -4.971  29.660  12.591  1.00  0.00      WT1  O
+ATOM   4291  H1  TIP3W2593      -4.524  29.106  11.978  1.00  0.00      WT1  H
+ATOM   4292  H2  TIP3W2593      -4.258  30.328  12.832  1.00  0.00      WT1  H
+ATOM   4293  OH2 TIP3W2594      -6.916  28.631   7.157  1.00  0.00      WT1  O
+ATOM   4294  H1  TIP3W2594      -7.096  28.958   6.263  1.00  0.00      WT1  H
+ATOM   4295  H2  TIP3W2594      -7.260  29.296   7.783  1.00  0.00      WT1  H
+ATOM   4296  OH2 TIP3W2595      -0.623  21.136  12.955  1.00  0.00      WT1  O
+ATOM   4297  H1  TIP3W2595      -1.378  20.541  12.831  1.00  0.00      WT1  H
+ATOM   4298  H2  TIP3W2595      -0.975  21.690  13.694  1.00  0.00      WT1  H
+ATOM   4299  OH2 TIP3W2596       2.931  24.586  17.005  1.00  0.00      WT1  O
+ATOM   4300  H1  TIP3W2596       2.374  24.839  17.767  1.00  0.00      WT1  H
+ATOM   4301  H2  TIP3W2596       2.299  24.131  16.442  1.00  0.00      WT1  H
+ATOM   4302  OH2 TIP3W2598     -14.264   6.260  18.690  1.00  0.00      WT1  O
+ATOM   4303  H1  TIP3W2598     -14.812   6.659  18.014  1.00  0.00      WT1  H
+ATOM   4304  H2  TIP3W2598     -14.605   6.538  19.518  1.00  0.00      WT1  H
+ATOM   4305  OH2 TIP3W2606      -4.259 -32.032 -11.736  1.00  0.00      WT1  O
+ATOM   4306  H1  TIP3W2606      -3.761 -32.266 -10.900  1.00  0.00      WT1  H
+ATOM   4307  H2  TIP3W2606      -4.183 -31.041 -11.814  1.00  0.00      WT1  H
+ATOM   4308  OH2 TIP3W2607     -12.536 -26.802 -17.436  1.00  0.00      WT1  O
+ATOM   4309  H1  TIP3W2607     -12.431 -25.853 -17.638  1.00  0.00      WT1  H
+ATOM   4310  H2  TIP3W2607     -11.789 -27.018 -16.885  1.00  0.00      WT1  H
+ATOM   4311  OH2 TIP3W2608     -14.705 -28.889 -17.494  1.00  0.00      WT1  O
+ATOM   4312  H1  TIP3W2608     -14.036 -28.182 -17.382  1.00  0.00      WT1  H
+ATOM   4313  H2  TIP3W2608     -15.516 -28.573 -17.025  1.00  0.00      WT1  H
+ATOM   4314  OH2 TIP3W2609      -4.768  26.066  -1.273  1.00  0.00      WT1  O
+ATOM   4315  H1  TIP3W2609      -5.217  25.392  -0.815  1.00  0.00      WT1  H
+ATOM   4316  H2  TIP3W2609      -4.442  25.621  -2.077  1.00  0.00      WT1  H
+ATOM   4317  OH2 TIP3W2610       3.003 -27.137 -10.657  1.00  0.00      WT1  O
+ATOM   4318  H1  TIP3W2610       3.229 -27.929 -11.076  1.00  0.00      WT1  H
+ATOM   4319  H2  TIP3W2610       3.638 -26.973  -9.937  1.00  0.00      WT1  H
+ATOM   4320  OH2 TIP3W2612      -8.796  19.795  -0.674  1.00  0.00      WT1  O
+ATOM   4321  H1  TIP3W2612      -8.645  19.916   0.261  1.00  0.00      WT1  H
+ATOM   4322  H2  TIP3W2612      -8.000  19.640  -1.047  1.00  0.00      WT1  H
+ATOM   4323  OH2 TIP3W2614      -6.492  27.646  13.495  1.00  0.00      WT1  O
+ATOM   4324  H1  TIP3W2614      -6.375  27.187  12.623  1.00  0.00      WT1  H
+ATOM   4325  H2  TIP3W2614      -6.233  28.519  13.287  1.00  0.00      WT1  H
+ATOM   4326  OH2 TIP3W2616      -8.258 -19.070   7.520  1.00  0.00      WT1  O
+ATOM   4327  H1  TIP3W2616      -8.574 -18.266   7.034  1.00  0.00      WT1  H
+ATOM   4328  H2  TIP3W2616      -8.360 -18.852   8.423  1.00  0.00      WT1  H
+ATOM   4329  OH2 TIP3W2617      -3.783 -26.431   8.505  1.00  0.00      WT1  O
+ATOM   4330  H1  TIP3W2617      -3.337 -27.179   8.887  1.00  0.00      WT1  H
+ATOM   4331  H2  TIP3W2617      -2.968 -25.841   8.319  1.00  0.00      WT1  H
+ATOM   4332  OH2 TIP3W2618     -12.329  16.030  21.128  1.00  0.00      WT1  O
+ATOM   4333  H1  TIP3W2618     -11.904  15.168  20.901  1.00  0.00      WT1  H
+ATOM   4334  H2  TIP3W2618     -13.150  15.780  21.566  1.00  0.00      WT1  H
+ATOM   4335  OH2 TIP3W2619      -1.397  31.484  16.331  1.00  0.00      WT1  O
+ATOM   4336  H1  TIP3W2619      -1.369  30.696  15.832  1.00  0.00      WT1  H
+ATOM   4337  H2  TIP3W2619      -0.765  32.083  15.932  1.00  0.00      WT1  H
+ATOM   4338  OH2 TIP3W2622      -6.449  29.210  21.097  1.00  0.00      WT1  O
+ATOM   4339  H1  TIP3W2622      -5.557  29.455  21.549  1.00  0.00      WT1  H
+ATOM   4340  H2  TIP3W2622      -6.143  28.512  20.437  1.00  0.00      WT1  H
+ATOM   4341  OH2 TIP3W2628       3.576 -22.880 -13.138  1.00  0.00      WT1  O
+ATOM   4342  H1  TIP3W2628       3.393 -23.774 -12.860  1.00  0.00      WT1  H
+ATOM   4343  H2  TIP3W2628       2.708 -22.384 -12.912  1.00  0.00      WT1  H
+ATOM   4344  OH2 TIP3W2631      -5.187  24.062 -11.502  1.00  0.00      WT1  O
+ATOM   4345  H1  TIP3W2631      -4.338  24.012 -11.023  1.00  0.00      WT1  H
+ATOM   4346  H2  TIP3W2631      -5.908  24.009 -10.865  1.00  0.00      WT1  H
+ATOM   4347  OH2 TIP3W2632       2.628 -13.339  -7.762  1.00  0.00      WT1  O
+ATOM   4348  H1  TIP3W2632       2.066 -13.677  -7.054  1.00  0.00      WT1  H
+ATOM   4349  H2  TIP3W2632       2.016 -13.263  -8.536  1.00  0.00      WT1  H
+ATOM   4350  OH2 TIP3W2634     -14.027 -28.892 -11.659  1.00  0.00      WT1  O
+ATOM   4351  H1  TIP3W2634     -14.151 -28.109 -11.039  1.00  0.00      WT1  H
+ATOM   4352  H2  TIP3W2634     -14.631 -29.508 -11.242  1.00  0.00      WT1  H
+ATOM   4353  OH2 TIP3W2635      10.648 -31.050  -1.440  1.00  0.00      WT1  O
+ATOM   4354  H1  TIP3W2635      11.375 -31.405  -1.903  1.00  0.00      WT1  H
+ATOM   4355  H2  TIP3W2635      10.263 -30.455  -2.114  1.00  0.00      WT1  H
+ATOM   4356  OH2 TIP3W2637      -3.853  27.881   7.414  1.00  0.00      WT1  O
+ATOM   4357  H1  TIP3W2637      -4.327  28.480   6.807  1.00  0.00      WT1  H
+ATOM   4358  H2  TIP3W2637      -3.033  28.347   7.502  1.00  0.00      WT1  H
+ATOM   4359  OH2 TIP3W2638     -15.851 -29.675  21.657  1.00  0.00      WT1  O
+ATOM   4360  H1  TIP3W2638     -15.759 -30.649  21.716  1.00  0.00      WT1  H
+ATOM   4361  H2  TIP3W2638     -16.267 -29.419  22.469  1.00  0.00      WT1  H
+ATOM   4362  OH2 TIP3W2640      -0.220  26.321  14.837  1.00  0.00      WT1  O
+ATOM   4363  H1  TIP3W2640      -0.013  25.932  13.975  1.00  0.00      WT1  H
+ATOM   4364  H2  TIP3W2640       0.515  26.855  15.101  1.00  0.00      WT1  H
+ATOM   4365  OH2 TIP3W2644     -17.203 -21.357  17.048  1.00  0.00      WT1  O
+ATOM   4366  H1  TIP3W2644     -17.883 -21.945  16.690  1.00  0.00      WT1  H
+ATOM   4367  H2  TIP3W2644     -17.765 -20.561  17.195  1.00  0.00      WT1  H
+ATOM   4368  OH2 TIP3W2648      -9.152  28.392 -21.524  1.00  0.00      WT1  O
+ATOM   4369  H1  TIP3W2648      -9.669  28.188 -20.776  1.00  0.00      WT1  H
+ATOM   4370  H2  TIP3W2648      -9.636  28.032 -22.311  1.00  0.00      WT1  H
+ATOM   4371  OH2 TIP3W2649       7.187 -22.782 -13.430  1.00  0.00      WT1  O
+ATOM   4372  H1  TIP3W2649       6.676 -23.153 -12.720  1.00  0.00      WT1  H
+ATOM   4373  H2  TIP3W2649       6.674 -21.966 -13.617  1.00  0.00      WT1  H
+ATOM   4374  OH2 TIP3W2650       3.083 -28.706 -14.160  1.00  0.00      WT1  O
+ATOM   4375  H1  TIP3W2650       3.251 -29.642 -14.305  1.00  0.00      WT1  H
+ATOM   4376  H2  TIP3W2650       3.553 -28.492 -13.339  1.00  0.00      WT1  H
+ATOM   4377  OH2 TIP3W2651      -2.676  25.435  -4.423  1.00  0.00      WT1  O
+ATOM   4378  H1  TIP3W2651      -3.126  24.546  -4.518  1.00  0.00      WT1  H
+ATOM   4379  H2  TIP3W2651      -1.781  25.150  -4.393  1.00  0.00      WT1  H
+ATOM   4380  OH2 TIP3W2653       0.235  30.160  -9.790  1.00  0.00      WT1  O
+ATOM   4381  H1  TIP3W2653      -0.563  29.977  -9.237  1.00  0.00      WT1  H
+ATOM   4382  H2  TIP3W2653       0.021  30.925 -10.316  1.00  0.00      WT1  H
+ATOM   4383  OH2 TIP3W2654       4.618 -22.730 -15.618  1.00  0.00      WT1  O
+ATOM   4384  H1  TIP3W2654       5.057 -22.011 -15.174  1.00  0.00      WT1  H
+ATOM   4385  H2  TIP3W2654       4.180 -23.154 -14.868  1.00  0.00      WT1  H
+ATOM   4386  OH2 TIP3W2656     -16.554 -16.064   3.728  1.00  0.00      WT1  O
+ATOM   4387  H1  TIP3W2656     -17.467 -16.238   3.752  1.00  0.00      WT1  H
+ATOM   4388  H2  TIP3W2656     -16.475 -15.842   2.789  1.00  0.00      WT1  H
+ATOM   4389  OH2 TIP3W2657      -5.872 -27.396  11.135  1.00  0.00      WT1  O
+ATOM   4390  H1  TIP3W2657      -5.893 -28.318  11.306  1.00  0.00      WT1  H
+ATOM   4391  H2  TIP3W2657      -5.455 -27.407  10.269  1.00  0.00      WT1  H
+ATOM   4392  OH2 TIP3W2658      -2.575  22.242   6.935  1.00  0.00      WT1  O
+ATOM   4393  H1  TIP3W2658      -1.751  22.417   7.415  1.00  0.00      WT1  H
+ATOM   4394  H2  TIP3W2658      -2.492  22.908   6.248  1.00  0.00      WT1  H
+ATOM   4395  OH2 TIP3W2659      -5.662 -23.421  14.374  1.00  0.00      WT1  O
+ATOM   4396  H1  TIP3W2659      -5.068 -23.774  15.144  1.00  0.00      WT1  H
+ATOM   4397  H2  TIP3W2659      -5.751 -24.187  13.765  1.00  0.00      WT1  H
+ATOM   4398  OH2 TIP3W2662      -2.477 -26.810  16.585  1.00  0.00      WT1  O
+ATOM   4399  H1  TIP3W2662      -1.516 -27.040  16.506  1.00  0.00      WT1  H
+ATOM   4400  H2  TIP3W2662      -2.831 -27.268  15.857  1.00  0.00      WT1  H
+ATOM   4401  OH2 TIP3W2667      10.365 -26.753  -3.785  1.00  0.00      WT1  O
+ATOM   4402  H1  TIP3W2667       9.618 -26.470  -3.206  1.00  0.00      WT1  H
+ATOM   4403  H2  TIP3W2667      10.146 -26.559  -4.745  1.00  0.00      WT1  H
+ATOM   4404  OH2 TIP3W2669      -9.547 -21.896 -11.417  1.00  0.00      WT1  O
+ATOM   4405  H1  TIP3W2669      -8.761 -21.818 -11.912  1.00  0.00      WT1  H
+ATOM   4406  H2  TIP3W2669      -9.703 -20.934 -11.278  1.00  0.00      WT1  H
+ATOM   4407  OH2 TIP3W2670       5.098 -22.705  -7.106  1.00  0.00      WT1  O
+ATOM   4408  H1  TIP3W2670       4.696 -23.618  -6.981  1.00  0.00      WT1  H
+ATOM   4409  H2  TIP3W2670       4.661 -22.163  -6.423  1.00  0.00      WT1  H
+ATOM   4410  OH2 TIP3W2672      12.712 -21.417  -7.193  1.00  0.00      WT1  O
+ATOM   4411  H1  TIP3W2672      12.709 -20.684  -7.740  1.00  0.00      WT1  H
+ATOM   4412  H2  TIP3W2672      11.698 -21.668  -7.106  1.00  0.00      WT1  H
+ATOM   4413  OH2 TIP3W2673      -4.397 -27.825  -4.345  1.00  0.00      WT1  O
+ATOM   4414  H1  TIP3W2673      -4.994 -27.635  -3.603  1.00  0.00      WT1  H
+ATOM   4415  H2  TIP3W2673      -4.124 -26.978  -4.676  1.00  0.00      WT1  H
+ATOM   4416  OH2 TIP3W2674      11.350 -30.577  -5.316  1.00  0.00      WT1  O
+ATOM   4417  H1  TIP3W2674      11.402 -29.979  -6.095  1.00  0.00      WT1  H
+ATOM   4418  H2  TIP3W2674      10.594 -31.209  -5.463  1.00  0.00      WT1  H
+ATOM   4419  OH2 TIP3W2675      -8.999 -30.555   3.796  1.00  0.00      WT1  O
+ATOM   4420  H1  TIP3W2675      -8.475 -30.636   2.948  1.00  0.00      WT1  H
+ATOM   4421  H2  TIP3W2675      -8.890 -31.442   4.186  1.00  0.00      WT1  H
+ATOM   4422  OH2 TIP3W2676       3.188 -28.523  -3.198  1.00  0.00      WT1  O
+ATOM   4423  H1  TIP3W2676       3.009 -29.411  -2.814  1.00  0.00      WT1  H
+ATOM   4424  H2  TIP3W2676       3.287 -28.770  -4.192  1.00  0.00      WT1  H
+ATOM   4425  OH2 TIP3W2677     -11.326 -19.168   2.317  1.00  0.00      WT1  O
+ATOM   4426  H1  TIP3W2677     -11.521 -18.406   2.796  1.00  0.00      WT1  H
+ATOM   4427  H2  TIP3W2677     -10.933 -19.817   2.981  1.00  0.00      WT1  H
+ATOM   4428  OH2 TIP3W2678       5.439 -18.628   5.894  1.00  0.00      WT1  O
+ATOM   4429  H1  TIP3W2678       6.118 -18.226   5.415  1.00  0.00      WT1  H
+ATOM   4430  H2  TIP3W2678       4.603 -18.219   5.549  1.00  0.00      WT1  H
+ATOM   4431  OH2 TIP3W2679     -11.321  20.740  14.551  1.00  0.00      WT1  O
+ATOM   4432  H1  TIP3W2679     -11.932  20.576  13.827  1.00  0.00      WT1  H
+ATOM   4433  H2  TIP3W2679     -11.138  21.671  14.503  1.00  0.00      WT1  H
+ATOM   4434  OH2 TIP3W2680      -2.255 -24.836  12.776  1.00  0.00      WT1  O
+ATOM   4435  H1  TIP3W2680      -3.182 -24.668  12.543  1.00  0.00      WT1  H
+ATOM   4436  H2  TIP3W2680      -1.789 -25.156  11.977  1.00  0.00      WT1  H
+ATOM   4437  OH2 TIP3W2681      -8.010 -27.286  19.821  1.00  0.00      WT1  O
+ATOM   4438  H1  TIP3W2681      -8.287 -28.150  19.391  1.00  0.00      WT1  H
+ATOM   4439  H2  TIP3W2681      -7.327 -26.978  19.259  1.00  0.00      WT1  H
+ATOM   4440  OH2 TIP3W2682      -3.507 -17.019  17.306  1.00  0.00      WT1  O
+ATOM   4441  H1  TIP3W2682      -3.292 -17.175  16.403  1.00  0.00      WT1  H
+ATOM   4442  H2  TIP3W2682      -3.414 -16.064  17.499  1.00  0.00      WT1  H
+ATOM   4443  OH2 TIP3W2683      -2.527 -31.436  12.560  1.00  0.00      WT1  O
+ATOM   4444  H1  TIP3W2683      -2.891 -31.567  13.439  1.00  0.00      WT1  H
+ATOM   4445  H2  TIP3W2683      -3.131 -31.982  12.058  1.00  0.00      WT1  H
+ATOM   4446  OH2 TIP3W2684     -16.537 -30.681  17.282  1.00  0.00      WT1  O
+ATOM   4447  H1  TIP3W2684     -16.455 -29.990  17.905  1.00  0.00      WT1  H
+ATOM   4448  H2  TIP3W2684     -15.992 -30.459  16.587  1.00  0.00      WT1  H
+ATOM   4449  OH2 TIP3W2689      -1.077 -27.477 -16.873  1.00  0.00      WT1  O
+ATOM   4450  H1  TIP3W2689      -0.916 -26.575 -16.916  1.00  0.00      WT1  H
+ATOM   4451  H2  TIP3W2689      -0.388 -27.820 -16.230  1.00  0.00      WT1  H
+ATOM   4452  OH2 TIP3W2690       0.627 -27.166 -14.366  1.00  0.00      WT1  O
+ATOM   4453  H1  TIP3W2690       1.464 -27.733 -14.079  1.00  0.00      WT1  H
+ATOM   4454  H2  TIP3W2690       0.874 -26.321 -14.020  1.00  0.00      WT1  H
+ATOM   4455  OH2 TIP3W2691      -7.270 -28.431  -8.161  1.00  0.00      WT1  O
+ATOM   4456  H1  TIP3W2691      -7.233 -28.142  -9.129  1.00  0.00      WT1  H
+ATOM   4457  H2  TIP3W2691      -8.001 -27.874  -7.734  1.00  0.00      WT1  H
+ATOM   4458  OH2 TIP3W2692       3.010 -25.674 -12.863  1.00  0.00      WT1  O
+ATOM   4459  H1  TIP3W2692       3.770 -26.266 -13.100  1.00  0.00      WT1  H
+ATOM   4460  H2  TIP3W2692       2.908 -25.856 -11.903  1.00  0.00      WT1  H
+ATOM   4461  OH2 TIP3W2693      -5.535 -30.917   7.339  1.00  0.00      WT1  O
+ATOM   4462  H1  TIP3W2693      -5.100 -30.687   6.474  1.00  0.00      WT1  H
+ATOM   4463  H2  TIP3W2693      -6.308 -31.480   7.043  1.00  0.00      WT1  H
+ATOM   4464  OH2 TIP3W2694     -14.186 -26.855  -9.637  1.00  0.00      WT1  O
+ATOM   4465  H1  TIP3W2694     -13.516 -27.167  -9.009  1.00  0.00      WT1  H
+ATOM   4466  H2  TIP3W2694     -14.847 -26.462  -9.031  1.00  0.00      WT1  H
+ATOM   4467  OH2 TIP3W2695      10.498 -23.645  -8.884  1.00  0.00      WT1  O
+ATOM   4468  H1  TIP3W2695      10.147 -22.863  -8.443  1.00  0.00      WT1  H
+ATOM   4469  H2  TIP3W2695       9.686 -24.150  -9.071  1.00  0.00      WT1  H
+ATOM   4470  OH2 TIP3W2696      10.068 -28.716   1.402  1.00  0.00      WT1  O
+ATOM   4471  H1  TIP3W2696      10.294 -28.523   2.319  1.00  0.00      WT1  H
+ATOM   4472  H2  TIP3W2696      10.158 -29.649   1.307  1.00  0.00      WT1  H
+ATOM   4473  OH2 TIP3W2697       1.156 -16.698  -5.098  1.00  0.00      WT1  O
+ATOM   4474  H1  TIP3W2697       1.965 -16.301  -5.373  1.00  0.00      WT1  H
+ATOM   4475  H2  TIP3W2697       0.827 -17.119  -5.963  1.00  0.00      WT1  H
+ATOM   4476  OH2 TIP3W2698      20.987 -17.558  16.575  1.00  0.00      WT1  O
+ATOM   4477  H1  TIP3W2698      21.018 -16.934  17.378  1.00  0.00      WT1  H
+ATOM   4478  H2  TIP3W2698      20.220 -17.394  16.195  1.00  0.00      WT1  H
+ATOM   4479  OH2 TIP3W2699       5.418 -14.761   5.718  1.00  0.00      WT1  O
+ATOM   4480  H1  TIP3W2699       4.848 -13.996   6.087  1.00  0.00      WT1  H
+ATOM   4481  H2  TIP3W2699       4.768 -15.363   5.365  1.00  0.00      WT1  H
+ATOM   4482  OH2 TIP3W2701     -10.792  -7.355  -5.548  1.00  0.00      WT1  O
+ATOM   4483  H1  TIP3W2701      -9.919  -7.603  -5.910  1.00  0.00      WT1  H
+ATOM   4484  H2  TIP3W2701     -10.980  -8.081  -4.912  1.00  0.00      WT1  H
+ATOM   4485  OH2 TIP3W2703       1.963 -25.399  12.544  1.00  0.00      WT1  O
+ATOM   4486  H1  TIP3W2703       1.211 -25.962  12.135  1.00  0.00      WT1  H
+ATOM   4487  H2  TIP3W2703       2.085 -25.831  13.427  1.00  0.00      WT1  H
+ATOM   4488  OH2 TIP3W2704      -5.939  25.340  17.988  1.00  0.00      WT1  O
+ATOM   4489  H1  TIP3W2704      -6.352  25.851  17.243  1.00  0.00      WT1  H
+ATOM   4490  H2  TIP3W2704      -6.176  24.427  17.772  1.00  0.00      WT1  H
+ATOM   4491  OH2 TIP3W2709      -3.332 -11.125 -20.536  1.00  0.00      WT1  O
+ATOM   4492  H1  TIP3W2709      -2.667 -11.646 -20.053  1.00  0.00      WT1  H
+ATOM   4493  H2  TIP3W2709      -3.905 -11.778 -20.870  1.00  0.00      WT1  H
+ATOM   4494  OH2 TIP3W2710       9.062 -16.169 -21.956  1.00  0.00      WT1  O
+ATOM   4495  H1  TIP3W2710       8.808 -15.277 -21.565  1.00  0.00      WT1  H
+ATOM   4496  H2  TIP3W2710       8.350 -16.764 -21.676  1.00  0.00      WT1  H
+ATOM   4497  OH2 TIP3W2712      -0.940  25.080  -7.104  1.00  0.00      WT1  O
+ATOM   4498  H1  TIP3W2712      -0.828  25.382  -8.034  1.00  0.00      WT1  H
+ATOM   4499  H2  TIP3W2712      -1.880  25.058  -6.949  1.00  0.00      WT1  H
+ATOM   4500  OH2 TIP3W2713      -6.472 -12.384 -14.346  1.00  0.00      WT1  O
+ATOM   4501  H1  TIP3W2713      -6.354 -11.444 -14.585  1.00  0.00      WT1  H
+ATOM   4502  H2  TIP3W2713      -7.329 -12.492 -13.894  1.00  0.00      WT1  H
+ATOM   4503  OH2 TIP3W2714     -18.305 -11.246  -4.128  1.00  0.00      WT1  O
+ATOM   4504  H1  TIP3W2714     -17.429 -11.349  -3.813  1.00  0.00      WT1  H
+ATOM   4505  H2  TIP3W2714     -18.417 -10.297  -4.290  1.00  0.00      WT1  H
+ATOM   4506  OH2 TIP3W2715      -1.081 -24.209 -17.049  1.00  0.00      WT1  O
+ATOM   4507  H1  TIP3W2715      -0.777 -23.336 -16.875  1.00  0.00      WT1  H
+ATOM   4508  H2  TIP3W2715      -1.258 -24.158 -17.997  1.00  0.00      WT1  H
+ATOM   4509  OH2 TIP3W2718       6.011  -9.998  15.681  1.00  0.00      WT1  O
+ATOM   4510  H1  TIP3W2718       5.503  -9.988  16.493  1.00  0.00      WT1  H
+ATOM   4511  H2  TIP3W2718       6.115 -10.972  15.605  1.00  0.00      WT1  H
+ATOM   4512  OH2 TIP3W2720      -5.042 -25.154  12.234  1.00  0.00      WT1  O
+ATOM   4513  H1  TIP3W2720      -5.503 -24.490  11.743  1.00  0.00      WT1  H
+ATOM   4514  H2  TIP3W2720      -5.405 -25.983  11.843  1.00  0.00      WT1  H
+ATOM   4515  OH2 TIP3W2721       6.000 -21.150  13.485  1.00  0.00      WT1  O
+ATOM   4516  H1  TIP3W2721       6.956 -21.036  13.803  1.00  0.00      WT1  H
+ATOM   4517  H2  TIP3W2721       6.106 -21.786  12.773  1.00  0.00      WT1  H
+ATOM   4518  OH2 TIP3W2722      10.671 -28.622  17.025  1.00  0.00      WT1  O
+ATOM   4519  H1  TIP3W2722       9.825 -28.926  17.416  1.00  0.00      WT1  H
+ATOM   4520  H2  TIP3W2722      11.137 -28.428  17.846  1.00  0.00      WT1  H
+ATOM   4521  OH2 TIP3W2723      -9.189 -18.817  20.778  1.00  0.00      WT1  O
+ATOM   4522  H1  TIP3W2723      -8.920 -18.775  19.879  1.00  0.00      WT1  H
+ATOM   4523  H2  TIP3W2723     -10.105 -18.564  20.693  1.00  0.00      WT1  H
+ATOM   4524  OH2 TIP3W2724     -11.199 -21.223  18.387  1.00  0.00      WT1  O
+ATOM   4525  H1  TIP3W2724     -11.903 -21.895  18.438  1.00  0.00      WT1  H
+ATOM   4526  H2  TIP3W2724     -10.581 -21.582  19.015  1.00  0.00      WT1  H
+ATOM   4527  OH2 TIP3W2732      -8.716 -24.933 -11.007  1.00  0.00      WT1  O
+ATOM   4528  H1  TIP3W2732      -9.377 -24.334 -10.561  1.00  0.00      WT1  H
+ATOM   4529  H2  TIP3W2732      -8.129 -24.378 -11.535  1.00  0.00      WT1  H
+ATOM   4530  OH2 TIP3W2734      -2.098 -19.234 -16.550  1.00  0.00      WT1  O
+ATOM   4531  H1  TIP3W2734      -2.952 -19.710 -16.263  1.00  0.00      WT1  H
+ATOM   4532  H2  TIP3W2734      -1.898 -18.673 -15.744  1.00  0.00      WT1  H
+ATOM   4533  OH2 TIP3W2735      -8.986 -15.160 -13.196  1.00  0.00      WT1  O
+ATOM   4534  H1  TIP3W2735      -9.330 -16.022 -13.087  1.00  0.00      WT1  H
+ATOM   4535  H2  TIP3W2735      -8.970 -15.070 -14.147  1.00  0.00      WT1  H
+ATOM   4536  OH2 TIP3W2736       6.615 -20.773 -15.440  1.00  0.00      WT1  O
+ATOM   4537  H1  TIP3W2736       7.288 -20.093 -15.317  1.00  0.00      WT1  H
+ATOM   4538  H2  TIP3W2736       6.801 -21.060 -16.384  1.00  0.00      WT1  H
+ATOM   4539  OH2 TIP3W2738     -13.352  -5.575   2.542  1.00  0.00      WT1  O
+ATOM   4540  H1  TIP3W2738     -12.840  -6.227   3.040  1.00  0.00      WT1  H
+ATOM   4541  H2  TIP3W2738     -13.702  -6.172   1.872  1.00  0.00      WT1  H
+ATOM   4542  OH2 TIP3W2739      11.438  -4.670   1.813  1.00  0.00      WT1  O
+ATOM   4543  H1  TIP3W2739      12.029  -5.386   1.892  1.00  0.00      WT1  H
+ATOM   4544  H2  TIP3W2739      12.003  -3.854   1.656  1.00  0.00      WT1  H
+ATOM   4545  OH2 TIP3W2741      -6.081 -10.188   8.424  1.00  0.00      WT1  O
+ATOM   4546  H1  TIP3W2741      -5.336 -10.776   8.660  1.00  0.00      WT1  H
+ATOM   4547  H2  TIP3W2741      -5.573  -9.430   8.081  1.00  0.00      WT1  H
+ATOM   4548  OH2 TIP3W2743      -4.110 -19.390   2.961  1.00  0.00      WT1  O
+ATOM   4549  H1  TIP3W2743      -4.710 -19.849   2.372  1.00  0.00      WT1  H
+ATOM   4550  H2  TIP3W2743      -4.229 -19.799   3.859  1.00  0.00      WT1  H
+ATOM   4551  OH2 TIP3W2744     -12.474  29.331  17.015  1.00  0.00      WT1  O
+ATOM   4552  H1  TIP3W2744     -12.419  29.643  16.048  1.00  0.00      WT1  H
+ATOM   4553  H2  TIP3W2744     -13.266  29.693  17.348  1.00  0.00      WT1  H
+ATOM   4554  OH2 TIP3W2746      -3.665 -17.967  20.435  1.00  0.00      WT1  O
+ATOM   4555  H1  TIP3W2746      -4.666 -18.209  20.378  1.00  0.00      WT1  H
+ATOM   4556  H2  TIP3W2746      -3.436 -17.952  19.511  1.00  0.00      WT1  H
+ATOM   4557  OH2 TIP3W2753      -2.280  -5.432 -17.057  1.00  0.00      WT1  O
+ATOM   4558  H1  TIP3W2753      -3.157  -5.097 -16.937  1.00  0.00      WT1  H
+ATOM   4559  H2  TIP3W2753      -1.748  -4.613 -17.175  1.00  0.00      WT1  H
+ATOM   4560  OH2 TIP3W2754       2.314 -21.503  -9.331  1.00  0.00      WT1  O
+ATOM   4561  H1  TIP3W2754       1.809 -21.396 -10.158  1.00  0.00      WT1  H
+ATOM   4562  H2  TIP3W2754       3.252 -21.620  -9.573  1.00  0.00      WT1  H
+ATOM   4563  OH2 TIP3W2755     -15.938  -5.998  -4.186  1.00  0.00      WT1  O
+ATOM   4564  H1  TIP3W2755     -15.542  -5.240  -3.693  1.00  0.00      WT1  H
+ATOM   4565  H2  TIP3W2755     -15.596  -5.877  -5.043  1.00  0.00      WT1  H
+ATOM   4566  OH2 TIP3W2756       5.926 -20.411   3.139  1.00  0.00      WT1  O
+ATOM   4567  H1  TIP3W2756       6.513 -19.585   2.919  1.00  0.00      WT1  H
+ATOM   4568  H2  TIP3W2756       4.951 -20.162   2.974  1.00  0.00      WT1  H
+ATOM   4569  OH2 TIP3W2758     -12.487 -14.324  -2.095  1.00  0.00      WT1  O
+ATOM   4570  H1  TIP3W2758     -12.133 -15.149  -2.495  1.00  0.00      WT1  H
+ATOM   4571  H2  TIP3W2758     -13.188 -14.661  -1.504  1.00  0.00      WT1  H
+ATOM   4572  OH2 TIP3W2760      -9.103 -19.751   4.711  1.00  0.00      WT1  O
+ATOM   4573  H1  TIP3W2760      -9.021 -19.486   5.628  1.00  0.00      WT1  H
+ATOM   4574  H2  TIP3W2760      -8.628 -20.608   4.636  1.00  0.00      WT1  H
+ATOM   4575  OH2 TIP3W2761      13.884 -24.098  11.775  1.00  0.00      WT1  O
+ATOM   4576  H1  TIP3W2761      13.598 -24.052  10.803  1.00  0.00      WT1  H
+ATOM   4577  H2  TIP3W2761      14.841 -23.938  11.777  1.00  0.00      WT1  H
+ATOM   4578  OH2 TIP3W2762      -3.805 -11.184  19.107  1.00  0.00      WT1  O
+ATOM   4579  H1  TIP3W2762      -4.170 -10.540  19.716  1.00  0.00      WT1  H
+ATOM   4580  H2  TIP3W2762      -4.484 -11.818  19.049  1.00  0.00      WT1  H
+ATOM   4581  OH2 TIP3W2767     -16.233  -0.057  16.067  1.00  0.00      WT1  O
+ATOM   4582  H1  TIP3W2767     -16.136  -0.469  15.221  1.00  0.00      WT1  H
+ATOM   4583  H2  TIP3W2767     -17.194  -0.261  16.225  1.00  0.00      WT1  H
+ATOM   4584  OH2 TIP3W2774      11.226  -3.358 -12.056  1.00  0.00      WT1  O
+ATOM   4585  H1  TIP3W2774      10.782  -4.173 -12.250  1.00  0.00      WT1  H
+ATOM   4586  H2  TIP3W2774      12.145  -3.546 -12.286  1.00  0.00      WT1  H
+ATOM   4587  OH2 TIP3W2775       7.091 -23.653 -18.746  1.00  0.00      WT1  O
+ATOM   4588  H1  TIP3W2775       6.433 -22.981 -18.536  1.00  0.00      WT1  H
+ATOM   4589  H2  TIP3W2775       7.302 -24.014 -17.893  1.00  0.00      WT1  H
+ATOM   4590  OH2 TIP3W2777       3.831 -12.158 -15.282  1.00  0.00      WT1  O
+ATOM   4591  H1  TIP3W2777       3.276 -11.485 -15.653  1.00  0.00      WT1  H
+ATOM   4592  H2  TIP3W2777       4.563 -11.500 -14.945  1.00  0.00      WT1  H
+ATOM   4593  OH2 TIP3W2778      -7.121 -24.452  -5.380  1.00  0.00      WT1  O
+ATOM   4594  H1  TIP3W2778      -7.436 -24.428  -6.262  1.00  0.00      WT1  H
+ATOM   4595  H2  TIP3W2778      -7.880 -24.844  -4.888  1.00  0.00      WT1  H
+ATOM   4596  OH2 TIP3W2779     -13.430 -20.093   0.772  1.00  0.00      WT1  O
+ATOM   4597  H1  TIP3W2779     -13.720 -20.522   1.677  1.00  0.00      WT1  H
+ATOM   4598  H2  TIP3W2779     -12.500 -19.926   0.899  1.00  0.00      WT1  H
+ATOM   4599  OH2 TIP3W2780     -18.439  -8.312   5.458  1.00  0.00      WT1  O
+ATOM   4600  H1  TIP3W2780     -18.061  -7.458   5.766  1.00  0.00      WT1  H
+ATOM   4601  H2  TIP3W2780     -19.253  -8.367   5.919  1.00  0.00      WT1  H
+ATOM   4602  OH2 TIP3W2781     -20.679   5.971 -13.032  1.00  0.00      WT1  O
+ATOM   4603  H1  TIP3W2781     -20.279   5.083 -12.926  1.00  0.00      WT1  H
+ATOM   4604  H2  TIP3W2781     -20.838   6.242 -12.120  1.00  0.00      WT1  H
+ATOM   4605  OH2 TIP3W2782      10.298  -4.343   7.455  1.00  0.00      WT1  O
+ATOM   4606  H1  TIP3W2782      11.045  -3.934   7.937  1.00  0.00      WT1  H
+ATOM   4607  H2  TIP3W2782      10.715  -4.626   6.672  1.00  0.00      WT1  H
+ATOM   4608  OH2 TIP3W2783       6.833  -5.865  15.916  1.00  0.00      WT1  O
+ATOM   4609  H1  TIP3W2783       6.377  -5.839  15.036  1.00  0.00      WT1  H
+ATOM   4610  H2  TIP3W2783       7.699  -5.553  15.713  1.00  0.00      WT1  H
+ATOM   4611  OH2 TIP3W2784     -10.314  -2.581   8.995  1.00  0.00      WT1  O
+ATOM   4612  H1  TIP3W2784     -10.430  -1.538   8.939  1.00  0.00      WT1  H
+ATOM   4613  H2  TIP3W2784     -10.480  -2.870   8.124  1.00  0.00      WT1  H
+ATOM   4614  OH2 TIP3W2785      -4.711  -6.182  20.671  1.00  0.00      WT1  O
+ATOM   4615  H1  TIP3W2785      -4.584  -5.690  19.834  1.00  0.00      WT1  H
+ATOM   4616  H2  TIP3W2785      -5.708  -6.048  20.890  1.00  0.00      WT1  H
+ATOM   4617  OH2 TIP3W2786     -12.280 -29.997  20.985  1.00  0.00      WT1  O
+ATOM   4618  H1  TIP3W2786     -12.390 -30.587  21.750  1.00  0.00      WT1  H
+ATOM   4619  H2  TIP3W2786     -12.724 -30.505  20.313  1.00  0.00      WT1  H
+ATOM   4620  OH2 TIP3W2790      -3.084  -0.449  18.265  1.00  0.00      WT1  O
+ATOM   4621  H1  TIP3W2790      -2.427  -1.175  18.156  1.00  0.00      WT1  H
+ATOM   4622  H2  TIP3W2790      -2.915   0.124  17.516  1.00  0.00      WT1  H
+ATOM   4623  OH2 TIP3W2794      -0.544 -21.638 -16.718  1.00  0.00      WT1  O
+ATOM   4624  H1  TIP3W2794       0.176 -21.241 -16.130  1.00  0.00      WT1  H
+ATOM   4625  H2  TIP3W2794      -1.207 -20.906 -16.848  1.00  0.00      WT1  H
+ATOM   4626  OH2 TIP3W2795      -7.005  -3.506 -14.253  1.00  0.00      WT1  O
+ATOM   4627  H1  TIP3W2795      -6.711  -2.708 -14.648  1.00  0.00      WT1  H
+ATOM   4628  H2  TIP3W2795      -6.209  -4.074 -14.286  1.00  0.00      WT1  H
+ATOM   4629  OH2 TIP3W2796      -3.750   7.866 -11.925  1.00  0.00      WT1  O
+ATOM   4630  H1  TIP3W2796      -4.004   7.279 -12.643  1.00  0.00      WT1  H
+ATOM   4631  H2  TIP3W2796      -2.861   7.514 -11.727  1.00  0.00      WT1  H
+ATOM   4632  OH2 TIP3W2798      -9.707  12.783 -13.702  1.00  0.00      WT1  O
+ATOM   4633  H1  TIP3W2798     -10.539  12.278 -13.701  1.00  0.00      WT1  H
+ATOM   4634  H2  TIP3W2798      -9.892  13.490 -14.278  1.00  0.00      WT1  H
+ATOM   4635  OH2 TIP3W2799       1.467  -7.084  13.361  1.00  0.00      WT1  O
+ATOM   4636  H1  TIP3W2799       1.192  -7.642  14.061  1.00  0.00      WT1  H
+ATOM   4637  H2  TIP3W2799       0.952  -7.324  12.599  1.00  0.00      WT1  H
+ATOM   4638  OH2 TIP3W2800      -3.549 -12.764   7.688  1.00  0.00      WT1  O
+ATOM   4639  H1  TIP3W2800      -4.144 -13.524   7.833  1.00  0.00      WT1  H
+ATOM   4640  H2  TIP3W2800      -3.404 -12.370   8.590  1.00  0.00      WT1  H
+ATOM   4641  OH2 TIP3W2801      -5.793 -22.200   6.589  1.00  0.00      WT1  O
+ATOM   4642  H1  TIP3W2801      -5.974 -22.863   7.289  1.00  0.00      WT1  H
+ATOM   4643  H2  TIP3W2801      -4.878 -22.442   6.266  1.00  0.00      WT1  H
+ATOM   4644  OH2 TIP3W2802     -19.825   2.454  -5.858  1.00  0.00      WT1  O
+ATOM   4645  H1  TIP3W2802     -20.435   1.931  -5.312  1.00  0.00      WT1  H
+ATOM   4646  H2  TIP3W2802     -19.938   2.084  -6.695  1.00  0.00      WT1  H
+ATOM   4647  OH2 TIP3W2803       3.300   2.828  15.033  1.00  0.00      WT1  O
+ATOM   4648  H1  TIP3W2803       3.058   1.920  14.906  1.00  0.00      WT1  H
+ATOM   4649  H2  TIP3W2803       3.901   2.899  15.812  1.00  0.00      WT1  H
+ATOM   4650  OH2 TIP3W2805       3.873  -1.994  21.630  1.00  0.00      WT1  O
+ATOM   4651  H1  TIP3W2805       3.299  -1.177  21.717  1.00  0.00      WT1  H
+ATOM   4652  H2  TIP3W2805       3.175  -2.636  21.444  1.00  0.00      WT1  H
+ATOM   4653  OH2 TIP3W2806     -11.120  -4.832   4.601  1.00  0.00      WT1  O
+ATOM   4654  H1  TIP3W2806     -10.910  -4.765   3.631  1.00  0.00      WT1  H
+ATOM   4655  H2  TIP3W2806     -11.495  -5.673   4.641  1.00  0.00      WT1  H
+ATOM   4656  OH2 TIP3W2807      11.614   5.086  22.517  1.00  0.00      WT1  O
+ATOM   4657  H1  TIP3W2807      11.157   4.715  21.762  1.00  0.00      WT1  H
+ATOM   4658  H2  TIP3W2807      12.556   5.102  22.246  1.00  0.00      WT1  H
+ATOM   4659  OH2 TIP3W2808      -1.188  -8.462  21.202  1.00  0.00      WT1  O
+ATOM   4660  H1  TIP3W2808      -1.078  -7.545  21.144  1.00  0.00      WT1  H
+ATOM   4661  H2  TIP3W2808      -1.839  -8.653  21.880  1.00  0.00      WT1  H
+ATOM   4662  OH2 TIP3W2815      -2.191 -22.837 -11.560  1.00  0.00      WT1  O
+ATOM   4663  H1  TIP3W2815      -1.568 -23.518 -11.338  1.00  0.00      WT1  H
+ATOM   4664  H2  TIP3W2815      -1.861 -22.094 -11.092  1.00  0.00      WT1  H
+ATOM   4665  OH2 TIP3W2818       2.341  -8.162  -7.197  1.00  0.00      WT1  O
+ATOM   4666  H1  TIP3W2818       3.200  -7.790  -7.259  1.00  0.00      WT1  H
+ATOM   4667  H2  TIP3W2818       2.267  -8.360  -6.215  1.00  0.00      WT1  H
+ATOM   4668  OH2 TIP3W2819       2.114   0.763 -12.449  1.00  0.00      WT1  O
+ATOM   4669  H1  TIP3W2819       2.598   0.027 -12.825  1.00  0.00      WT1  H
+ATOM   4670  H2  TIP3W2819       2.769   1.181 -11.852  1.00  0.00      WT1  H
+ATOM   4671  OH2 TIP3W2820      21.498 -18.286  -7.538  1.00  0.00      WT1  O
+ATOM   4672  H1  TIP3W2820      20.825 -18.845  -7.088  1.00  0.00      WT1  H
+ATOM   4673  H2  TIP3W2820      21.898 -17.808  -6.788  1.00  0.00      WT1  H
+ATOM   4674  OH2 TIP3W2822       2.094   8.709  -8.187  1.00  0.00      WT1  O
+ATOM   4675  H1  TIP3W2822       1.325   8.608  -7.594  1.00  0.00      WT1  H
+ATOM   4676  H2  TIP3W2822       1.842   8.228  -8.953  1.00  0.00      WT1  H
+ATOM   4677  OH2 TIP3W2823      14.570   6.377  -2.807  1.00  0.00      WT1  O
+ATOM   4678  H1  TIP3W2823      14.030   5.724  -3.237  1.00  0.00      WT1  H
+ATOM   4679  H2  TIP3W2823      15.017   6.762  -3.597  1.00  0.00      WT1  H
+ATOM   4680  OH2 TIP3W2824     -14.333 -18.324  11.624  1.00  0.00      WT1  O
+ATOM   4681  H1  TIP3W2824     -15.257 -18.544  11.524  1.00  0.00      WT1  H
+ATOM   4682  H2  TIP3W2824     -14.300 -17.736  12.457  1.00  0.00      WT1  H
+ATOM   4683  OH2 TIP3W2825       7.092  -1.527  11.233  1.00  0.00      WT1  O
+ATOM   4684  H1  TIP3W2825       7.880  -1.665  10.694  1.00  0.00      WT1  H
+ATOM   4685  H2  TIP3W2825       7.476  -1.179  12.011  1.00  0.00      WT1  H
+ATOM   4686  OH2 TIP3W2826      -6.738 -13.302  19.983  1.00  0.00      WT1  O
+ATOM   4687  H1  TIP3W2826      -6.612 -13.515  19.085  1.00  0.00      WT1  H
+ATOM   4688  H2  TIP3W2826      -7.400 -12.605  19.902  1.00  0.00      WT1  H
+ATOM   4689  OH2 TIP3W2827      -8.609  -9.755  10.228  1.00  0.00      WT1  O
+ATOM   4690  H1  TIP3W2827      -7.827  -9.667   9.603  1.00  0.00      WT1  H
+ATOM   4691  H2  TIP3W2827      -8.234 -10.284  10.996  1.00  0.00      WT1  H
+ATOM   4692  OH2 TIP3W2829       4.012  -9.773  18.754  1.00  0.00      WT1  O
+ATOM   4693  H1  TIP3W2829       3.955  -8.967  18.257  1.00  0.00      WT1  H
+ATOM   4694  H2  TIP3W2829       3.128 -10.233  18.691  1.00  0.00      WT1  H
+ATOM   4695  OH2 TIP3W2830       8.913  -6.658  20.341  1.00  0.00      WT1  O
+ATOM   4696  H1  TIP3W2830       8.734  -7.377  19.704  1.00  0.00      WT1  H
+ATOM   4697  H2  TIP3W2830       8.677  -5.829  19.898  1.00  0.00      WT1  H
+ATOM   4698  OH2 TIP3W2831      -8.702  -1.827  19.269  1.00  0.00      WT1  O
+ATOM   4699  H1  TIP3W2831      -8.003  -2.292  19.779  1.00  0.00      WT1  H
+ATOM   4700  H2  TIP3W2831      -8.157  -1.192  18.755  1.00  0.00      WT1  H
+ATOM   4701  OH2 TIP3W2832      -2.669  -5.856 -14.154  1.00  0.00      WT1  O
+ATOM   4702  H1  TIP3W2832      -2.466  -6.217 -15.054  1.00  0.00      WT1  H
+ATOM   4703  H2  TIP3W2832      -2.780  -4.899 -14.323  1.00  0.00      WT1  H
+ATOM   4704  OH2 TIP3W2838      -3.937  12.940 -20.539  1.00  0.00      WT1  O
+ATOM   4705  H1  TIP3W2838      -4.413  13.214 -19.681  1.00  0.00      WT1  H
+ATOM   4706  H2  TIP3W2838      -4.310  13.434 -21.264  1.00  0.00      WT1  H
+ATOM   4707  OH2 TIP3W2843       8.332  -5.592  -6.727  1.00  0.00      WT1  O
+ATOM   4708  H1  TIP3W2843       8.773  -6.369  -6.462  1.00  0.00      WT1  H
+ATOM   4709  H2  TIP3W2843       7.780  -5.345  -5.918  1.00  0.00      WT1  H
+ATOM   4710  OH2 TIP3W2844     -14.638  -4.403  14.251  1.00  0.00      WT1  O
+ATOM   4711  H1  TIP3W2844     -14.700  -5.018  13.499  1.00  0.00      WT1  H
+ATOM   4712  H2  TIP3W2844     -13.971  -3.772  14.075  1.00  0.00      WT1  H
+ATOM   4713  OH2 TIP3W2845      -8.584  -9.859   4.052  1.00  0.00      WT1  O
+ATOM   4714  H1  TIP3W2845      -8.587 -10.184   3.136  1.00  0.00      WT1  H
+ATOM   4715  H2  TIP3W2845      -9.339 -10.424   4.478  1.00  0.00      WT1  H
+ATOM   4716  OH2 TIP3W2846      -9.609 -13.624  19.847  1.00  0.00      WT1  O
+ATOM   4717  H1  TIP3W2846      -9.832 -13.362  18.884  1.00  0.00      WT1  H
+ATOM   4718  H2  TIP3W2846      -9.600 -12.777  20.353  1.00  0.00      WT1  H
+ATOM   4719  OH2 TIP3W2847       2.282  -8.015  20.491  1.00  0.00      WT1  O
+ATOM   4720  H1  TIP3W2847       1.467  -8.455  20.286  1.00  0.00      WT1  H
+ATOM   4721  H2  TIP3W2847       2.862  -8.717  20.840  1.00  0.00      WT1  H
+ATOM   4722  OH2 TIP3W2848      -0.052   5.593  12.170  1.00  0.00      WT1  O
+ATOM   4723  H1  TIP3W2848      -1.042   5.543  12.084  1.00  0.00      WT1  H
+ATOM   4724  H2  TIP3W2848       0.094   6.303  12.836  1.00  0.00      WT1  H
+ATOM   4725  OH2 TIP3W2853      -6.809  -0.228  18.087  1.00  0.00      WT1  O
+ATOM   4726  H1  TIP3W2853      -6.424   0.005  17.237  1.00  0.00      WT1  H
+ATOM   4727  H2  TIP3W2853      -6.333   0.359  18.729  1.00  0.00      WT1  H
+ATOM   4728  OH2 TIP3W2857      -6.859  -5.608 -11.723  1.00  0.00      WT1  O
+ATOM   4729  H1  TIP3W2857      -6.139  -6.246 -11.400  1.00  0.00      WT1  H
+ATOM   4730  H2  TIP3W2857      -6.918  -5.048 -10.978  1.00  0.00      WT1  H
+ATOM   4731  OH2 TIP3W2859      -9.062  -0.897 -18.444  1.00  0.00      WT1  O
+ATOM   4732  H1  TIP3W2859      -8.284  -0.394 -18.764  1.00  0.00      WT1  H
+ATOM   4733  H2  TIP3W2859      -9.796  -0.597 -18.932  1.00  0.00      WT1  H
+ATOM   4734  OH2 TIP3W2861     -14.545  12.124  -9.717  1.00  0.00      WT1  O
+ATOM   4735  H1  TIP3W2861     -14.847  13.081  -9.689  1.00  0.00      WT1  H
+ATOM   4736  H2  TIP3W2861     -14.112  12.088  -8.857  1.00  0.00      WT1  H
+ATOM   4737  OH2 TIP3W2865      -7.597  -2.355   4.491  1.00  0.00      WT1  O
+ATOM   4738  H1  TIP3W2865      -7.500  -3.084   3.961  1.00  0.00      WT1  H
+ATOM   4739  H2  TIP3W2865      -7.020  -2.567   5.187  1.00  0.00      WT1  H
+ATOM   4740  OH2 TIP3W2867      -0.912   2.805   6.942  1.00  0.00      WT1  O
+ATOM   4741  H1  TIP3W2867      -1.240   2.525   6.098  1.00  0.00      WT1  H
+ATOM   4742  H2  TIP3W2867      -0.835   2.036   7.469  1.00  0.00      WT1  H
+ATOM   4743  OH2 TIP3W2869      -1.275   9.301  22.331  1.00  0.00      WT1  O
+ATOM   4744  H1  TIP3W2869      -1.786   9.027  21.548  1.00  0.00      WT1  H
+ATOM   4745  H2  TIP3W2869      -0.399   9.391  21.953  1.00  0.00      WT1  H
+ATOM   4746  OH2 TIP3W2871     -10.140   9.949  22.852  1.00  0.00      WT1  O
+ATOM   4747  H1  TIP3W2871      -9.857  10.556  22.158  1.00  0.00      WT1  H
+ATOM   4748  H2  TIP3W2871     -10.875   9.422  22.493  1.00  0.00      WT1  H
+ATOM   4749  OH2 TIP3W2874      -7.473  -5.779  21.538  1.00  0.00      WT1  O
+ATOM   4750  H1  TIP3W2874      -7.679  -5.710  22.460  1.00  0.00      WT1  H
+ATOM   4751  H2  TIP3W2874      -8.310  -5.432  21.089  1.00  0.00      WT1  H
+ATOM   4752  OH2 TIP3W2877       2.271  -3.776 -21.455  1.00  0.00      WT1  O
+ATOM   4753  H1  TIP3W2877       1.400  -3.491 -21.882  1.00  0.00      WT1  H
+ATOM   4754  H2  TIP3W2877       2.573  -2.866 -21.080  1.00  0.00      WT1  H
+ATOM   4755  OH2 TIP3W2878      -0.724  -4.723 -21.500  1.00  0.00      WT1  O
+ATOM   4756  H1  TIP3W2878      -0.675  -3.716 -21.481  1.00  0.00      WT1  H
+ATOM   4757  H2  TIP3W2878      -1.609  -4.952 -21.209  1.00  0.00      WT1  H
+ATOM   4758  OH2 TIP3W2880      -0.070  12.946  -9.192  1.00  0.00      WT1  O
+ATOM   4759  H1  TIP3W2880      -0.346  13.795  -9.006  1.00  0.00      WT1  H
+ATOM   4760  H2  TIP3W2880       0.745  12.817  -8.603  1.00  0.00      WT1  H
+ATOM   4761  OH2 TIP3W2882       7.790   3.609  -4.873  1.00  0.00      WT1  O
+ATOM   4762  H1  TIP3W2882       7.956   2.780  -5.310  1.00  0.00      WT1  H
+ATOM   4763  H2  TIP3W2882       6.904   3.667  -5.102  1.00  0.00      WT1  H
+ATOM   4764  OH2 TIP3W2883     -11.408  10.256  -7.335  1.00  0.00      WT1  O
+ATOM   4765  H1  TIP3W2883     -11.080  10.127  -8.209  1.00  0.00      WT1  H
+ATOM   4766  H2  TIP3W2883     -11.153   9.460  -6.909  1.00  0.00      WT1  H
+ATOM   4767  OH2 TIP3W2884      -4.772   3.703 -12.493  1.00  0.00      WT1  O
+ATOM   4768  H1  TIP3W2884      -4.298   3.050 -11.964  1.00  0.00      WT1  H
+ATOM   4769  H2  TIP3W2884      -5.243   4.262 -11.841  1.00  0.00      WT1  H
+ATOM   4770  OH2 TIP3W2885      -1.267 -10.414  13.084  1.00  0.00      WT1  O
+ATOM   4771  H1  TIP3W2885      -0.960 -11.298  12.618  1.00  0.00      WT1  H
+ATOM   4772  H2  TIP3W2885      -0.456  -9.856  13.176  1.00  0.00      WT1  H
+ATOM   4773  OH2 TIP3W2887      -6.798  19.083  11.775  1.00  0.00      WT1  O
+ATOM   4774  H1  TIP3W2887      -6.980  18.544  11.033  1.00  0.00      WT1  H
+ATOM   4775  H2  TIP3W2887      -7.604  19.701  11.749  1.00  0.00      WT1  H
+ATOM   4776  OH2 TIP3W2888      10.370   7.574  14.454  1.00  0.00      WT1  O
+ATOM   4777  H1  TIP3W2888      10.294   8.374  13.929  1.00  0.00      WT1  H
+ATOM   4778  H2  TIP3W2888      11.245   7.342  14.293  1.00  0.00      WT1  H
+ATOM   4779  OH2 TIP3W2890     -14.213  10.511  16.800  1.00  0.00      WT1  O
+ATOM   4780  H1  TIP3W2890     -14.947  10.910  16.254  1.00  0.00      WT1  H
+ATOM   4781  H2  TIP3W2890     -14.585  10.685  17.696  1.00  0.00      WT1  H
+ATOM   4782  OH2 TIP3W2891      -9.295   7.107   7.398  1.00  0.00      WT1  O
+ATOM   4783  H1  TIP3W2891      -9.070   7.076   8.332  1.00  0.00      WT1  H
+ATOM   4784  H2  TIP3W2891      -9.712   7.986   7.263  1.00  0.00      WT1  H
+ATOM   4785  OH2 TIP3W2893       2.443   6.621  14.500  1.00  0.00      WT1  O
+ATOM   4786  H1  TIP3W2893       2.912   6.535  15.348  1.00  0.00      WT1  H
+ATOM   4787  H2  TIP3W2893       1.560   6.464  14.739  1.00  0.00      WT1  H
+ATOM   4788  OH2 TIP3W2897       4.617   3.192  22.342  1.00  0.00      WT1  O
+ATOM   4789  H1  TIP3W2897       5.098   2.880  23.126  1.00  0.00      WT1  H
+ATOM   4790  H2  TIP3W2897       3.670   2.916  22.399  1.00  0.00      WT1  H
+ATOM   4791  OH2 TIP3W2899     -14.448  16.535  -4.124  1.00  0.00      WT1  O
+ATOM   4792  H1  TIP3W2899     -14.143  16.423  -3.237  1.00  0.00      WT1  H
+ATOM   4793  H2  TIP3W2899     -14.329  15.619  -4.573  1.00  0.00      WT1  H
+ATOM   4794  OH2 TIP3W2900       7.838  11.971 -17.369  1.00  0.00      WT1  O
+ATOM   4795  H1  TIP3W2900       8.586  11.457 -16.979  1.00  0.00      WT1  H
+ATOM   4796  H2  TIP3W2900       7.948  11.835 -18.351  1.00  0.00      WT1  H
+ATOM   4797  OH2 TIP3W2901     -16.700  10.851  -7.385  1.00  0.00      WT1  O
+ATOM   4798  H1  TIP3W2901     -16.465  11.214  -8.235  1.00  0.00      WT1  H
+ATOM   4799  H2  TIP3W2901     -17.097  11.543  -6.906  1.00  0.00      WT1  H
+ATOM   4800  OH2 TIP3W2902      18.385  17.168 -10.255  1.00  0.00      WT1  O
+ATOM   4801  H1  TIP3W2902      18.098  17.013  -9.400  1.00  0.00      WT1  H
+ATOM   4802  H2  TIP3W2902      17.656  17.685 -10.575  1.00  0.00      WT1  H
+ATOM   4803  OH2 TIP3W2903     -17.031  -0.958 -20.570  1.00  0.00      WT1  O
+ATOM   4804  H1  TIP3W2903     -16.628  -0.108 -20.477  1.00  0.00      WT1  H
+ATOM   4805  H2  TIP3W2903     -16.550  -1.511 -19.979  1.00  0.00      WT1  H
+ATOM   4806  OH2 TIP3W2905      -8.920  23.522  -7.473  1.00  0.00      WT1  O
+ATOM   4807  H1  TIP3W2905      -9.402  22.927  -8.104  1.00  0.00      WT1  H
+ATOM   4808  H2  TIP3W2905      -9.574  23.553  -6.710  1.00  0.00      WT1  H
+ATOM   4809  OH2 TIP3W2906     -18.553   5.715   8.453  1.00  0.00      WT1  O
+ATOM   4810  H1  TIP3W2906     -18.797   6.623   8.487  1.00  0.00      WT1  H
+ATOM   4811  H2  TIP3W2906     -17.974   5.763   7.700  1.00  0.00      WT1  H
+ATOM   4812  OH2 TIP3W2907       2.210  -3.149  17.148  1.00  0.00      WT1  O
+ATOM   4813  H1  TIP3W2907       1.332  -3.345  16.868  1.00  0.00      WT1  H
+ATOM   4814  H2  TIP3W2907       2.215  -2.146  17.112  1.00  0.00      WT1  H
+ATOM   4815  OH2 TIP3W2908       1.331  16.661  -9.262  1.00  0.00      WT1  O
+ATOM   4816  H1  TIP3W2908       1.840  16.843 -10.107  1.00  0.00      WT1  H
+ATOM   4817  H2  TIP3W2908       1.920  16.910  -8.505  1.00  0.00      WT1  H
+ATOM   4818  OH2 TIP3W2909      -8.178   6.588  13.528  1.00  0.00      WT1  O
+ATOM   4819  H1  TIP3W2909      -8.790   7.300  13.312  1.00  0.00      WT1  H
+ATOM   4820  H2  TIP3W2909      -8.754   5.824  13.504  1.00  0.00      WT1  H
+ATOM   4821  OH2 TIP3W2911       7.188   0.345  19.020  1.00  0.00      WT1  O
+ATOM   4822  H1  TIP3W2911       7.602  -0.040  18.260  1.00  0.00      WT1  H
+ATOM   4823  H2  TIP3W2911       6.626  -0.374  19.311  1.00  0.00      WT1  H
+ATOM   4824  OH2 TIP3W2913      -9.181 -14.359  16.988  1.00  0.00      WT1  O
+ATOM   4825  H1  TIP3W2913      -9.634 -15.139  16.767  1.00  0.00      WT1  H
+ATOM   4826  H2  TIP3W2913      -8.286 -14.465  16.617  1.00  0.00      WT1  H
+ATOM   4827  OH2 TIP3W2915       3.361  23.084  14.283  1.00  0.00      WT1  O
+ATOM   4828  H1  TIP3W2915       4.213  23.530  14.488  1.00  0.00      WT1  H
+ATOM   4829  H2  TIP3W2915       3.648  22.409  13.653  1.00  0.00      WT1  H
+ATOM   4830  OH2 TIP3W2918     -10.054   2.798 -19.268  1.00  0.00      WT1  O
+ATOM   4831  H1  TIP3W2918      -9.267   2.613 -19.781  1.00  0.00      WT1  H
+ATOM   4832  H2  TIP3W2918     -10.022   3.734 -19.082  1.00  0.00      WT1  H
+ATOM   4833  OH2 TIP3W2919       0.927  -0.239 -21.638  1.00  0.00      WT1  O
+ATOM   4834  H1  TIP3W2919       0.271  -0.633 -22.314  1.00  0.00      WT1  H
+ATOM   4835  H2  TIP3W2919       1.813  -0.630 -21.890  1.00  0.00      WT1  H
+ATOM   4836  OH2 TIP3W2920      -7.343  29.344 -12.795  1.00  0.00      WT1  O
+ATOM   4837  H1  TIP3W2920      -7.284  28.677 -12.095  1.00  0.00      WT1  H
+ATOM   4838  H2  TIP3W2920      -7.817  30.060 -12.361  1.00  0.00      WT1  H
+ATOM   4839  OH2 TIP3W2922     -11.072  -0.172  -6.451  1.00  0.00      WT1  O
+ATOM   4840  H1  TIP3W2922     -11.679  -0.712  -6.944  1.00  0.00      WT1  H
+ATOM   4841  H2  TIP3W2922     -10.199  -0.583  -6.468  1.00  0.00      WT1  H
+ATOM   4842  OH2 TIP3W2923       7.716   2.283 -10.979  1.00  0.00      WT1  O
+ATOM   4843  H1  TIP3W2923       7.982   1.340 -11.046  1.00  0.00      WT1  H
+ATOM   4844  H2  TIP3W2923       6.764   2.258 -11.212  1.00  0.00      WT1  H
+ATOM   4845  OH2 TIP3W2924       4.876  21.082  12.364  1.00  0.00      WT1  O
+ATOM   4846  H1  TIP3W2924       5.027  21.435  11.482  1.00  0.00      WT1  H
+ATOM   4847  H2  TIP3W2924       5.141  20.187  12.273  1.00  0.00      WT1  H
+ATOM   4848  OH2 TIP3W2925      -6.340   6.138 -11.294  1.00  0.00      WT1  O
+ATOM   4849  H1  TIP3W2925      -7.115   6.572 -11.707  1.00  0.00      WT1  H
+ATOM   4850  H2  TIP3W2925      -5.967   6.850 -10.756  1.00  0.00      WT1  H
+ATOM   4851  OH2 TIP3W2926      -9.762  -5.595   2.280  1.00  0.00      WT1  O
+ATOM   4852  H1  TIP3W2926      -8.891  -5.335   2.623  1.00  0.00      WT1  H
+ATOM   4853  H2  TIP3W2926      -9.686  -6.524   2.141  1.00  0.00      WT1  H
+ATOM   4854  OH2 TIP3W2927      -2.226   6.500 -14.026  1.00  0.00      WT1  O
+ATOM   4855  H1  TIP3W2927      -2.916   6.100 -14.553  1.00  0.00      WT1  H
+ATOM   4856  H2  TIP3W2927      -1.390   6.298 -14.549  1.00  0.00      WT1  H
+ATOM   4857  OH2 TIP3W2928     -12.113   7.658   2.819  1.00  0.00      WT1  O
+ATOM   4858  H1  TIP3W2928     -12.062   7.869   1.875  1.00  0.00      WT1  H
+ATOM   4859  H2  TIP3W2928     -12.656   6.878   2.806  1.00  0.00      WT1  H
+ATOM   4860  OH2 TIP3W2929      18.777  13.600  17.048  1.00  0.00      WT1  O
+ATOM   4861  H1  TIP3W2929      17.872  13.312  16.929  1.00  0.00      WT1  H
+ATOM   4862  H2  TIP3W2929      19.148  13.133  16.310  1.00  0.00      WT1  H
+ATOM   4863  OH2 TIP3W2930       0.753   7.382  10.167  1.00  0.00      WT1  O
+ATOM   4864  H1  TIP3W2930       1.496   7.142   9.558  1.00  0.00      WT1  H
+ATOM   4865  H2  TIP3W2930       0.529   6.483  10.586  1.00  0.00      WT1  H
+ATOM   4866  OH2 TIP3W2931      -9.407  27.097  16.975  1.00  0.00      WT1  O
+ATOM   4867  H1  TIP3W2931      -8.585  27.271  16.537  1.00  0.00      WT1  H
+ATOM   4868  H2  TIP3W2931      -9.430  26.155  17.140  1.00  0.00      WT1  H
+ATOM   4869  OH2 TIP3W2932      -0.579  14.164   6.645  1.00  0.00      WT1  O
+ATOM   4870  H1  TIP3W2932      -0.706  13.177   6.910  1.00  0.00      WT1  H
+ATOM   4871  H2  TIP3W2932      -1.327  14.282   6.092  1.00  0.00      WT1  H
+ATOM   4872  OH2 TIP3W2933      -6.960  14.446  18.222  1.00  0.00      WT1  O
+ATOM   4873  H1  TIP3W2933      -6.575  14.058  19.062  1.00  0.00      WT1  H
+ATOM   4874  H2  TIP3W2933      -6.329  14.215  17.545  1.00  0.00      WT1  H
+ATOM   4875  OH2 TIP3W2934       9.223  13.128  12.991  1.00  0.00      WT1  O
+ATOM   4876  H1  TIP3W2934       9.717  13.979  13.301  1.00  0.00      WT1  H
+ATOM   4877  H2  TIP3W2934       8.613  13.479  12.321  1.00  0.00      WT1  H
+ATOM   4878  OH2 TIP3W2938       7.851  18.166 -21.920  1.00  0.00      WT1  O
+ATOM   4879  H1  TIP3W2938       7.584  19.077 -22.043  1.00  0.00      WT1  H
+ATOM   4880  H2  TIP3W2938       8.649  18.095 -22.525  1.00  0.00      WT1  H
+ATOM   4881  OH2 TIP3W2941      10.137   6.081  -9.729  1.00  0.00      WT1  O
+ATOM   4882  H1  TIP3W2941       9.390   6.183 -10.321  1.00  0.00      WT1  H
+ATOM   4883  H2  TIP3W2941      10.643   5.406 -10.185  1.00  0.00      WT1  H
+ATOM   4884  OH2 TIP3W2943      -9.598   9.443  -4.838  1.00  0.00      WT1  O
+ATOM   4885  H1  TIP3W2943      -9.295   9.230  -5.719  1.00  0.00      WT1  H
+ATOM   4886  H2  TIP3W2943      -9.837   8.578  -4.499  1.00  0.00      WT1  H
+ATOM   4887  OH2 TIP3W2944       3.229  -1.424 -13.937  1.00  0.00      WT1  O
+ATOM   4888  H1  TIP3W2944       4.042  -1.375 -14.465  1.00  0.00      WT1  H
+ATOM   4889  H2  TIP3W2944       2.634  -1.473 -14.721  1.00  0.00      WT1  H
+ATOM   4890  OH2 TIP3W2945     -10.387  20.677 -16.608  1.00  0.00      WT1  O
+ATOM   4891  H1  TIP3W2945     -11.195  20.248 -16.256  1.00  0.00      WT1  H
+ATOM   4892  H2  TIP3W2945     -10.154  21.449 -15.979  1.00  0.00      WT1  H
+ATOM   4893  OH2 TIP3W2946       7.934  11.838  -3.994  1.00  0.00      WT1  O
+ATOM   4894  H1  TIP3W2946       8.205  11.502  -4.841  1.00  0.00      WT1  H
+ATOM   4895  H2  TIP3W2946       7.003  12.036  -4.140  1.00  0.00      WT1  H
+ATOM   4896  OH2 TIP3W2947      -0.094  16.958   1.679  1.00  0.00      WT1  O
+ATOM   4897  H1  TIP3W2947       0.085  16.582   2.530  1.00  0.00      WT1  H
+ATOM   4898  H2  TIP3W2947      -0.738  17.665   1.739  1.00  0.00      WT1  H
+ATOM   4899  OH2 TIP3W2948       6.032  17.450  18.369  1.00  0.00      WT1  O
+ATOM   4900  H1  TIP3W2948       5.581  18.156  18.898  1.00  0.00      WT1  H
+ATOM   4901  H2  TIP3W2948       6.875  17.832  18.052  1.00  0.00      WT1  H
+ATOM   4902  OH2 TIP3W2949      -5.840  19.043  15.750  1.00  0.00      WT1  O
+ATOM   4903  H1  TIP3W2949      -4.988  18.739  15.477  1.00  0.00      WT1  H
+ATOM   4904  H2  TIP3W2949      -5.957  18.568  16.586  1.00  0.00      WT1  H
+ATOM   4905  OH2 TIP3W2952     -13.689  14.271  19.112  1.00  0.00      WT1  O
+ATOM   4906  H1  TIP3W2952     -14.684  14.435  19.289  1.00  0.00      WT1  H
+ATOM   4907  H2  TIP3W2952     -13.589  13.977  18.136  1.00  0.00      WT1  H
+ATOM   4908  OH2 TIP3W2953       2.680  15.565  10.025  1.00  0.00      WT1  O
+ATOM   4909  H1  TIP3W2953       2.660  16.238  10.686  1.00  0.00      WT1  H
+ATOM   4910  H2  TIP3W2953       2.210  15.932   9.260  1.00  0.00      WT1  H
+ATOM   4911  OH2 TIP3W2955       3.700  16.913  20.733  1.00  0.00      WT1  O
+ATOM   4912  H1  TIP3W2955       3.342  16.145  21.237  1.00  0.00      WT1  H
+ATOM   4913  H2  TIP3W2955       3.371  16.790  19.804  1.00  0.00      WT1  H
+ATOM   4914  OH2 TIP3W2960      -1.212  13.106 -20.121  1.00  0.00      WT1  O
+ATOM   4915  H1  TIP3W2960      -0.865  14.027 -20.169  1.00  0.00      WT1  H
+ATOM   4916  H2  TIP3W2960      -2.154  13.294 -20.323  1.00  0.00      WT1  H
+ATOM   4917  OH2 TIP3W2961      -8.037  15.113 -19.194  1.00  0.00      WT1  O
+ATOM   4918  H1  TIP3W2961      -7.761  15.863 -19.696  1.00  0.00      WT1  H
+ATOM   4919  H2  TIP3W2961      -7.527  15.122 -18.316  1.00  0.00      WT1  H
+ATOM   4920  OH2 TIP3W2963      -1.207   7.213 -16.662  1.00  0.00      WT1  O
+ATOM   4921  H1  TIP3W2963      -2.160   7.155 -16.589  1.00  0.00      WT1  H
+ATOM   4922  H2  TIP3W2963      -1.088   7.072 -17.579  1.00  0.00      WT1  H
+ATOM   4923  OH2 TIP3W2964      -7.014  28.250 -15.763  1.00  0.00      WT1  O
+ATOM   4924  H1  TIP3W2964      -6.290  27.876 -15.220  1.00  0.00      WT1  H
+ATOM   4925  H2  TIP3W2964      -6.665  28.337 -16.659  1.00  0.00      WT1  H
+ATOM   4926  OH2 TIP3W2965     -10.455  10.476   3.641  1.00  0.00      WT1  O
+ATOM   4927  H1  TIP3W2965     -10.407  11.302   3.145  1.00  0.00      WT1  H
+ATOM   4928  H2  TIP3W2965     -11.197  10.003   3.243  1.00  0.00      WT1  H
+ATOM   4929  OH2 TIP3W2966       2.120  12.845  -7.589  1.00  0.00      WT1  O
+ATOM   4930  H1  TIP3W2966       2.639  12.045  -7.446  1.00  0.00      WT1  H
+ATOM   4931  H2  TIP3W2966       2.740  13.587  -7.410  1.00  0.00      WT1  H
+ATOM   4932  OH2 TIP3W2967      -2.710  10.971 -12.465  1.00  0.00      WT1  O
+ATOM   4933  H1  TIP3W2967      -2.867  11.870 -12.134  1.00  0.00      WT1  H
+ATOM   4934  H2  TIP3W2967      -3.074  10.419 -11.783  1.00  0.00      WT1  H
+ATOM   4935  OH2 TIP3W2969       3.711  14.683  -6.028  1.00  0.00      WT1  O
+ATOM   4936  H1  TIP3W2969       4.228  14.308  -5.314  1.00  0.00      WT1  H
+ATOM   4937  H2  TIP3W2969       4.085  15.579  -6.163  1.00  0.00      WT1  H
+ATOM   4938  OH2 TIP3W2970       3.962  20.879  16.800  1.00  0.00      WT1  O
+ATOM   4939  H1  TIP3W2970       3.273  21.149  16.094  1.00  0.00      WT1  H
+ATOM   4940  H2  TIP3W2970       4.344  21.737  17.077  1.00  0.00      WT1  H
+ATOM   4941  OH2 TIP3W2973      10.093  29.833  22.854  1.00  0.00      WT1  O
+ATOM   4942  H1  TIP3W2973      10.802  30.530  22.947  1.00  0.00      WT1  H
+ATOM   4943  H2  TIP3W2973       9.857  29.706  21.972  1.00  0.00      WT1  H
+ATOM   4944  OH2 TIP3W2975      13.076   7.851  13.429  1.00  0.00      WT1  O
+ATOM   4945  H1  TIP3W2975      13.441   7.570  14.306  1.00  0.00      WT1  H
+ATOM   4946  H2  TIP3W2975      13.208   8.848  13.485  1.00  0.00      WT1  H
+ATOM   4947  OH2 TIP3W2978      -8.534  24.766  21.134  1.00  0.00      WT1  O
+ATOM   4948  H1  TIP3W2978      -9.326  25.284  21.267  1.00  0.00      WT1  H
+ATOM   4949  H2  TIP3W2978      -8.829  24.002  20.572  1.00  0.00      WT1  H
+ATOM   4950  OH2 TIP3W2979      -5.440   8.316  -9.665  1.00  0.00      WT1  O
+ATOM   4951  H1  TIP3W2979      -4.711   8.375 -10.305  1.00  0.00      WT1  H
+ATOM   4952  H2  TIP3W2979      -6.050   9.001  -9.992  1.00  0.00      WT1  H
+ATOM   4953  OH2 TIP3W2981      17.677  24.775 -18.893  1.00  0.00      WT1  O
+ATOM   4954  H1  TIP3W2981      17.752  25.480 -18.284  1.00  0.00      WT1  H
+ATOM   4955  H2  TIP3W2981      16.714  24.557 -18.745  1.00  0.00      WT1  H
+ATOM   4956  OH2 TIP3W2983       3.611  13.979 -17.253  1.00  0.00      WT1  O
+ATOM   4957  H1  TIP3W2983       2.906  14.627 -17.123  1.00  0.00      WT1  H
+ATOM   4958  H2  TIP3W2983       3.629  13.582 -16.366  1.00  0.00      WT1  H
+ATOM   4959  OH2 TIP3W2984       9.077  27.224 -21.856  1.00  0.00      WT1  O
+ATOM   4960  H1  TIP3W2984       9.238  27.756 -22.647  1.00  0.00      WT1  H
+ATOM   4961  H2  TIP3W2984       9.066  27.938 -21.122  1.00  0.00      WT1  H
+ATOM   4962  OH2 TIP3W2986      -5.214  13.406 -18.167  1.00  0.00      WT1  O
+ATOM   4963  H1  TIP3W2986      -4.456  13.315 -17.544  1.00  0.00      WT1  H
+ATOM   4964  H2  TIP3W2986      -5.834  14.055 -17.654  1.00  0.00      WT1  H
+ATOM   4965  OH2 TIP3W2987      -9.321  22.990   1.860  1.00  0.00      WT1  O
+ATOM   4966  H1  TIP3W2987      -8.879  22.356   2.460  1.00  0.00      WT1  H
+ATOM   4967  H2  TIP3W2987      -8.734  23.789   1.837  1.00  0.00      WT1  H
+ATOM   4968  OH2 TIP3W2989      16.535  13.302  -7.180  1.00  0.00      WT1  O
+ATOM   4969  H1  TIP3W2989      15.823  13.206  -6.518  1.00  0.00      WT1  H
+ATOM   4970  H2  TIP3W2989      16.045  13.625  -7.945  1.00  0.00      WT1  H
+ATOM   4971  OH2 TIP3W2990       2.208  21.760  -3.708  1.00  0.00      WT1  O
+ATOM   4972  H1  TIP3W2990       2.787  22.038  -4.420  1.00  0.00      WT1  H
+ATOM   4973  H2  TIP3W2990       2.487  22.371  -2.986  1.00  0.00      WT1  H
+ATOM   4974  OH2 TIP3W2991       5.499  10.998   2.387  1.00  0.00      WT1  O
+ATOM   4975  H1  TIP3W2991       4.814  10.493   2.883  1.00  0.00      WT1  H
+ATOM   4976  H2  TIP3W2991       5.202  11.038   1.518  1.00  0.00      WT1  H
+ATOM   4977  OH2 TIP3W2992     -12.563  16.465  -1.844  1.00  0.00      WT1  O
+ATOM   4978  H1  TIP3W2992     -12.014  16.649  -1.102  1.00  0.00      WT1  H
+ATOM   4979  H2  TIP3W2992     -13.068  17.265  -1.896  1.00  0.00      WT1  H
+ATOM   4980  OH2 TIP3W2993     -10.029  15.949   1.688  1.00  0.00      WT1  O
+ATOM   4981  H1  TIP3W2993     -10.535  16.790   1.717  1.00  0.00      WT1  H
+ATOM   4982  H2  TIP3W2993      -9.643  16.080   0.847  1.00  0.00      WT1  H
+ATOM   4983  OH2 TIP3W2994      11.671  12.018  20.584  1.00  0.00      WT1  O
+ATOM   4984  H1  TIP3W2994      11.179  11.473  21.264  1.00  0.00      WT1  H
+ATOM   4985  H2  TIP3W2994      12.539  12.171  20.981  1.00  0.00      WT1  H
+ATOM   4986  OH2 TIP3W2996      -3.088  16.791  20.689  1.00  0.00      WT1  O
+ATOM   4987  H1  TIP3W2996      -2.396  16.251  20.997  1.00  0.00      WT1  H
+ATOM   4988  H2  TIP3W2996      -3.753  16.587  21.377  1.00  0.00      WT1  H
+ATOM   4989  OH2 TIP3W3002       7.386  21.151 -21.754  1.00  0.00      WT1  O
+ATOM   4990  H1  TIP3W3002       7.805  21.336 -22.635  1.00  0.00      WT1  H
+ATOM   4991  H2  TIP3W3002       7.463  22.010 -21.267  1.00  0.00      WT1  H
+ATOM   4992  OH2 TIP3W3007      -3.738  28.056   0.413  1.00  0.00      WT1  O
+ATOM   4993  H1  TIP3W3007      -4.420  28.024   1.148  1.00  0.00      WT1  H
+ATOM   4994  H2  TIP3W3007      -4.048  27.354  -0.209  1.00  0.00      WT1  H
+ATOM   4995  OH2 TIP3W3008       1.921  28.254   3.193  1.00  0.00      WT1  O
+ATOM   4996  H1  TIP3W3008       1.687  27.332   2.897  1.00  0.00      WT1  H
+ATOM   4997  H2  TIP3W3008       1.981  28.640   2.294  1.00  0.00      WT1  H
+ATOM   4998  OH2 TIP3W3009      -2.521  19.463  -2.653  1.00  0.00      WT1  O
+ATOM   4999  H1  TIP3W3009      -1.513  19.511  -2.554  1.00  0.00      WT1  H
+ATOM   5000  H2  TIP3W3009      -2.662  18.696  -3.210  1.00  0.00      WT1  H
+ATOM   5001  OH2 TIP3W3010     -13.570 -28.321 -14.380  1.00  0.00      WT1  O
+ATOM   5002  H1  TIP3W3010     -13.209 -27.406 -14.381  1.00  0.00      WT1  H
+ATOM   5003  H2  TIP3W3010     -13.860 -28.666 -13.533  1.00  0.00      WT1  H
+ATOM   5004  OH2 TIP3W3012      -3.131 -31.151  -6.377  1.00  0.00      WT1  O
+ATOM   5005  H1  TIP3W3012      -2.610 -30.660  -6.939  1.00  0.00      WT1  H
+ATOM   5006  H2  TIP3W3012      -4.016 -30.766  -6.475  1.00  0.00      WT1  H
+ATOM   5007  OH2 TIP3W3013      -1.252  15.926 -23.140  1.00  0.00      WT1  O
+ATOM   5008  H1  TIP3W3013      -0.487  15.241 -23.094  1.00  0.00      WT1  H
+ATOM   5009  H2  TIP3W3013      -1.432  16.067 -22.144  1.00  0.00      WT1  H
+ATOM   5010  OH2 TIP3W3015     -10.163  18.450  11.261  1.00  0.00      WT1  O
+ATOM   5011  H1  TIP3W3015     -10.730  17.743  11.456  1.00  0.00      WT1  H
+ATOM   5012  H2  TIP3W3015      -9.410  18.082  10.765  1.00  0.00      WT1  H
+ATOM   5013  OH2 TIP3W3016     -10.121 -27.538   3.070  1.00  0.00      WT1  O
+ATOM   5014  H1  TIP3W3016      -9.856 -27.618   2.156  1.00  0.00      WT1  H
+ATOM   5015  H2  TIP3W3016      -9.364 -27.833   3.534  1.00  0.00      WT1  H
+ATOM   5016  OH2 TIP3W3017       9.667  16.374  14.165  1.00  0.00      WT1  O
+ATOM   5017  H1  TIP3W3017       9.607  15.987  13.234  1.00  0.00      WT1  H
+ATOM   5018  H2  TIP3W3017      10.642  16.239  14.389  1.00  0.00      WT1  H
+ATOM   5019  OH2 TIP3W3018     -14.350  28.678 -14.728  1.00  0.00      WT1  O
+ATOM   5020  H1  TIP3W3018     -14.902  29.095 -15.437  1.00  0.00      WT1  H
+ATOM   5021  H2  TIP3W3018     -13.485  28.480 -15.203  1.00  0.00      WT1  H
+ATOM   5022  OH2 TIP3W3019     -13.345  21.695  16.266  1.00  0.00      WT1  O
+ATOM   5023  H1  TIP3W3019     -12.892  20.973  15.816  1.00  0.00      WT1  H
+ATOM   5024  H2  TIP3W3019     -12.617  21.873  16.935  1.00  0.00      WT1  H
+ATOM   5025  OH2 TIP3W3022      -0.780  14.463  18.405  1.00  0.00      WT1  O
+ATOM   5026  H1  TIP3W3022      -0.256  14.197  17.645  1.00  0.00      WT1  H
+ATOM   5027  H2  TIP3W3022      -1.406  13.735  18.527  1.00  0.00      WT1  H
+ATOM   5028  OH2 TIP3W3027      -6.383 -30.205  -2.461  1.00  0.00      WT1  O
+ATOM   5029  H1  TIP3W3027      -6.863 -30.507  -3.251  1.00  0.00      WT1  H
+ATOM   5030  H2  TIP3W3027      -5.439 -30.363  -2.701  1.00  0.00      WT1  H
+ATOM   5031  OH2 TIP3W3028      -1.133  19.169  -5.756  1.00  0.00      WT1  O
+ATOM   5032  H1  TIP3W3028      -1.922  18.798  -6.181  1.00  0.00      WT1  H
+ATOM   5033  H2  TIP3W3028      -1.031  20.090  -6.197  1.00  0.00      WT1  H
+ATOM   5034  OH2 TIP3W3029     -17.131  17.111 -13.919  1.00  0.00      WT1  O
+ATOM   5035  H1  TIP3W3029     -17.455  16.866 -13.024  1.00  0.00      WT1  H
+ATOM   5036  H2  TIP3W3029     -17.858  17.527 -14.321  1.00  0.00      WT1  H
+ATOM   5037  OH2 TIP3W3030       6.187 -23.130   0.011  1.00  0.00      WT1  O
+ATOM   5038  H1  TIP3W3030       6.958 -23.761  -0.115  1.00  0.00      WT1  H
+ATOM   5039  H2  TIP3W3030       6.457 -22.382  -0.578  1.00  0.00      WT1  H
+ATOM   5040  OH2 TIP3W3031       6.608  12.313  10.878  1.00  0.00      WT1  O
+ATOM   5041  H1  TIP3W3031       6.113  12.286  11.758  1.00  0.00      WT1  H
+ATOM   5042  H2  TIP3W3031       7.337  11.677  11.091  1.00  0.00      WT1  H
+ATOM   5043  OH2 TIP3W3032      -5.474  21.599   5.905  1.00  0.00      WT1  O
+ATOM   5044  H1  TIP3W3032      -4.932  22.157   6.501  1.00  0.00      WT1  H
+ATOM   5045  H2  TIP3W3032      -5.744  20.816   6.458  1.00  0.00      WT1  H
+ATOM   5046  OH2 TIP3W3033       0.336 -27.238  15.902  1.00  0.00      WT1  O
+ATOM   5047  H1  TIP3W3033       0.633 -27.746  15.090  1.00  0.00      WT1  H
+ATOM   5048  H2  TIP3W3033      -0.022 -26.454  15.420  1.00  0.00      WT1  H
+ATOM   5049  OH2 TIP3W3034      -1.198  31.301   0.115  1.00  0.00      WT1  O
+ATOM   5050  H1  TIP3W3034      -0.281  31.608   0.173  1.00  0.00      WT1  H
+ATOM   5051  H2  TIP3W3034      -1.745  32.153   0.114  1.00  0.00      WT1  H
+ATOM   5052  OH2 TIP3W3037      -4.246 -21.023  10.801  1.00  0.00      WT1  O
+ATOM   5053  H1  TIP3W3037      -5.056 -21.208  10.259  1.00  0.00      WT1  H
+ATOM   5054  H2  TIP3W3037      -3.515 -21.519  10.365  1.00  0.00      WT1  H
+ATOM   5055  OH2 TIP3W3040      -3.526  24.423  12.310  1.00  0.00      WT1  O
+ATOM   5056  H1  TIP3W3040      -3.339  24.830  11.416  1.00  0.00      WT1  H
+ATOM   5057  H2  TIP3W3040      -4.021  25.152  12.743  1.00  0.00      WT1  H
+ATOM   5058  OH2 TIP3W3046       9.797 -24.384  -5.803  1.00  0.00      WT1  O
+ATOM   5059  H1  TIP3W3046       9.347 -24.897  -6.571  1.00  0.00      WT1  H
+ATOM   5060  H2  TIP3W3046       9.080 -24.045  -5.275  1.00  0.00      WT1  H
+ATOM   5061  OH2 TIP3W3048      -6.805  15.387 -16.664  1.00  0.00      WT1  O
+ATOM   5062  H1  TIP3W3048      -6.647  14.929 -15.771  1.00  0.00      WT1  H
+ATOM   5063  H2  TIP3W3048      -6.362  16.287 -16.608  1.00  0.00      WT1  H
+ATOM   5064  OH2 TIP3W3049      -3.633 -29.457 -10.050  1.00  0.00      WT1  O
+ATOM   5065  H1  TIP3W3049      -3.677 -29.021  -9.175  1.00  0.00      WT1  H
+ATOM   5066  H2  TIP3W3049      -2.950 -30.067  -9.852  1.00  0.00      WT1  H
+ATOM   5067  OH2 TIP3W3050       8.308 -29.446  -7.850  1.00  0.00      WT1  O
+ATOM   5068  H1  TIP3W3050       8.121 -30.105  -7.197  1.00  0.00      WT1  H
+ATOM   5069  H2  TIP3W3050       8.062 -29.881  -8.705  1.00  0.00      WT1  H
+ATOM   5070  OH2 TIP3W3051       6.446  24.358  -8.544  1.00  0.00      WT1  O
+ATOM   5071  H1  TIP3W3051       6.040  24.291  -7.711  1.00  0.00      WT1  H
+ATOM   5072  H2  TIP3W3051       7.030  23.512  -8.605  1.00  0.00      WT1  H
+ATOM   5073  OH2 TIP3W3052       0.481  24.542  -3.153  1.00  0.00      WT1  O
+ATOM   5074  H1  TIP3W3052       0.684  25.427  -2.898  1.00  0.00      WT1  H
+ATOM   5075  H2  TIP3W3052       1.310  24.210  -3.484  1.00  0.00      WT1  H
+ATOM   5076  OH2 TIP3W3053      -4.844 -30.503   4.708  1.00  0.00      WT1  O
+ATOM   5077  H1  TIP3W3053      -4.213 -30.557   3.958  1.00  0.00      WT1  H
+ATOM   5078  H2  TIP3W3053      -5.588 -30.008   4.359  1.00  0.00      WT1  H
+ATOM   5079  OH2 TIP3W3054     -10.038  23.402   5.479  1.00  0.00      WT1  O
+ATOM   5080  H1  TIP3W3054     -10.471  22.508   5.470  1.00  0.00      WT1  H
+ATOM   5081  H2  TIP3W3054     -10.721  23.981   5.933  1.00  0.00      WT1  H
+ATOM   5082  OH2 TIP3W3056      -4.211  20.103  12.627  1.00  0.00      WT1  O
+ATOM   5083  H1  TIP3W3056      -5.145  19.814  12.652  1.00  0.00      WT1  H
+ATOM   5084  H2  TIP3W3056      -4.181  20.457  11.740  1.00  0.00      WT1  H
+ATOM   5085  OH2 TIP3W3057      -5.571 -27.980  18.684  1.00  0.00      WT1  O
+ATOM   5086  H1  TIP3W3057      -5.600 -27.669  17.758  1.00  0.00      WT1  H
+ATOM   5087  H2  TIP3W3057      -5.042 -28.778  18.569  1.00  0.00      WT1  H
+ATOM   5088  OH2 TIP3W3067       2.474  18.053 -14.763  1.00  0.00      WT1  O
+ATOM   5089  H1  TIP3W3067       2.708  17.649 -15.582  1.00  0.00      WT1  H
+ATOM   5090  H2  TIP3W3067       2.308  17.316 -14.124  1.00  0.00      WT1  H
+ATOM   5091  OH2 TIP3W3069      -6.883  29.889  -8.543  1.00  0.00      WT1  O
+ATOM   5092  H1  TIP3W3069      -7.146  30.322  -9.324  1.00  0.00      WT1  H
+ATOM   5093  H2  TIP3W3069      -7.696  29.951  -7.925  1.00  0.00      WT1  H
+ATOM   5094  OH2 TIP3W3071      -5.833 -24.434   8.286  1.00  0.00      WT1  O
+ATOM   5095  H1  TIP3W3071      -5.201 -25.126   8.432  1.00  0.00      WT1  H
+ATOM   5096  H2  TIP3W3071      -6.687 -24.850   8.190  1.00  0.00      WT1  H
+ATOM   5097  OH2 TIP3W3072     -16.147 -27.263 -15.739  1.00  0.00      WT1  O
+ATOM   5098  H1  TIP3W3072     -15.276 -27.571 -15.357  1.00  0.00      WT1  H
+ATOM   5099  H2  TIP3W3072     -16.465 -26.588 -15.078  1.00  0.00      WT1  H
+ATOM   5100  OH2 TIP3W3073      -3.935 -27.758 -14.773  1.00  0.00      WT1  O
+ATOM   5101  H1  TIP3W3073      -3.260 -27.085 -14.626  1.00  0.00      WT1  H
+ATOM   5102  H2  TIP3W3073      -4.223 -27.663 -15.701  1.00  0.00      WT1  H
+ATOM   5103  OH2 TIP3W3074       1.617  26.348   7.714  1.00  0.00      WT1  O
+ATOM   5104  H1  TIP3W3074       1.642  26.351   6.754  1.00  0.00      WT1  H
+ATOM   5105  H2  TIP3W3074       1.269  25.451   7.927  1.00  0.00      WT1  H
+ATOM   5106  OH2 TIP3W3075       2.917 -29.984   6.161  1.00  0.00      WT1  O
+ATOM   5107  H1  TIP3W3075       3.229 -29.884   7.071  1.00  0.00      WT1  H
+ATOM   5108  H2  TIP3W3075       2.684 -29.065   5.974  1.00  0.00      WT1  H
+ATOM   5109  OH2 TIP3W3076      13.101  26.789  -6.090  1.00  0.00      WT1  O
+ATOM   5110  H1  TIP3W3076      13.701  26.911  -6.746  1.00  0.00      WT1  H
+ATOM   5111  H2  TIP3W3076      13.102  27.720  -5.739  1.00  0.00      WT1  H
+ATOM   5112  OH2 TIP3W3079      -3.414 -20.314  17.619  1.00  0.00      WT1  O
+ATOM   5113  H1  TIP3W3079      -2.964 -21.176  17.647  1.00  0.00      WT1  H
+ATOM   5114  H2  TIP3W3079      -2.761 -19.680  17.948  1.00  0.00      WT1  H
+ATOM   5115  OH2 TIP3W3080      -3.146 -19.562   5.545  1.00  0.00      WT1  O
+ATOM   5116  H1  TIP3W3080      -2.591 -19.296   6.354  1.00  0.00      WT1  H
+ATOM   5117  H2  TIP3W3080      -3.967 -19.527   6.017  1.00  0.00      WT1  H
+ATOM   5118  OH2 TIP3W3081      -0.657 -19.195  20.620  1.00  0.00      WT1  O
+ATOM   5119  H1  TIP3W3081       0.230 -19.623  20.530  1.00  0.00      WT1  H
+ATOM   5120  H2  TIP3W3081      -0.552 -18.367  20.006  1.00  0.00      WT1  H
+ATOM   5121  OH2 TIP3W3085       1.562 -27.938 -21.680  1.00  0.00      WT1  O
+ATOM   5122  H1  TIP3W3085       0.733 -28.466 -21.754  1.00  0.00      WT1  H
+ATOM   5123  H2  TIP3W3085       2.153 -28.552 -21.213  1.00  0.00      WT1  H
+ATOM   5124  OH2 TIP3W3086      -3.193 -26.648 -21.509  1.00  0.00      WT1  O
+ATOM   5125  H1  TIP3W3086      -3.584 -27.519 -21.476  1.00  0.00      WT1  H
+ATOM   5126  H2  TIP3W3086      -3.270 -26.325 -20.608  1.00  0.00      WT1  H
+ATOM   5127  OH2 TIP3W3087     -11.338  17.920 -21.467  1.00  0.00      WT1  O
+ATOM   5128  H1  TIP3W3087     -11.284  17.112 -21.986  1.00  0.00      WT1  H
+ATOM   5129  H2  TIP3W3087     -11.342  17.599 -20.516  1.00  0.00      WT1  H
+ATOM   5130  OH2 TIP3W3088      -6.618  26.642 -21.388  1.00  0.00      WT1  O
+ATOM   5131  H1  TIP3W3088      -6.618  25.789 -21.897  1.00  0.00      WT1  H
+ATOM   5132  H2  TIP3W3088      -7.095  27.311 -21.958  1.00  0.00      WT1  H
+ATOM   5133  OH2 TIP3W3091      -3.949 -23.417 -18.578  1.00  0.00      WT1  O
+ATOM   5134  H1  TIP3W3091      -4.800 -23.786 -18.681  1.00  0.00      WT1  H
+ATOM   5135  H2  TIP3W3091      -3.992 -22.474 -18.569  1.00  0.00      WT1  H
+ATOM   5136  OH2 TIP3W3092       8.491 -18.567  -1.871  1.00  0.00      WT1  O
+ATOM   5137  H1  TIP3W3092       8.536 -19.103  -1.046  1.00  0.00      WT1  H
+ATOM   5138  H2  TIP3W3092       8.929 -17.764  -1.666  1.00  0.00      WT1  H
+ATOM   5139  OH2 TIP3W3094       9.053  14.961 -18.925  1.00  0.00      WT1  O
+ATOM   5140  H1  TIP3W3094       8.247  15.151 -19.463  1.00  0.00      WT1  H
+ATOM   5141  H2  TIP3W3094       8.897  15.422 -18.103  1.00  0.00      WT1  H
+ATOM   5142  OH2 TIP3W3095       3.331 -23.510  -1.981  1.00  0.00      WT1  O
+ATOM   5143  H1  TIP3W3095       2.624 -24.071  -1.592  1.00  0.00      WT1  H
+ATOM   5144  H2  TIP3W3095       3.407 -22.755  -1.375  1.00  0.00      WT1  H
+ATOM   5145  OH2 TIP3W3096      -9.255 -27.844   0.222  1.00  0.00      WT1  O
+ATOM   5146  H1  TIP3W3096      -8.271 -27.635   0.166  1.00  0.00      WT1  H
+ATOM   5147  H2  TIP3W3096      -9.371 -28.729  -0.060  1.00  0.00      WT1  H
+ATOM   5148  OH2 TIP3W3097       5.530 -29.965  -1.952  1.00  0.00      WT1  O
+ATOM   5149  H1  TIP3W3097       6.523 -29.967  -2.231  1.00  0.00      WT1  H
+ATOM   5150  H2  TIP3W3097       5.065 -29.777  -2.724  1.00  0.00      WT1  H
+ATOM   5151  OH2 TIP3W3098       1.340  29.087   5.846  1.00  0.00      WT1  O
+ATOM   5152  H1  TIP3W3098       1.551  28.825   4.945  1.00  0.00      WT1  H
+ATOM   5153  H2  TIP3W3098       2.177  28.895   6.328  1.00  0.00      WT1  H
+ATOM   5154  OH2 TIP3W3100      -5.595  26.174  11.239  1.00  0.00      WT1  O
+ATOM   5155  H1  TIP3W3100      -6.476  25.818  10.827  1.00  0.00      WT1  H
+ATOM   5156  H2  TIP3W3100      -4.923  25.899  10.608  1.00  0.00      WT1  H
+ATOM   5157  OH2 TIP3W3102      -2.011 -23.167  18.143  1.00  0.00      WT1  O
+ATOM   5158  H1  TIP3W3102      -1.986 -23.073  19.108  1.00  0.00      WT1  H
+ATOM   5159  H2  TIP3W3102      -1.252 -23.790  18.039  1.00  0.00      WT1  H
+ATOM   5160  OH2 TIP3W3104      -5.947 -17.956  16.657  1.00  0.00      WT1  O
+ATOM   5161  H1  TIP3W3104      -5.728 -18.842  16.249  1.00  0.00      WT1  H
+ATOM   5162  H2  TIP3W3104      -5.152 -17.820  17.171  1.00  0.00      WT1  H
+ATOM   5163  OH2 TIP3W3108      -4.176 -30.434 -14.614  1.00  0.00      WT1  O
+ATOM   5164  H1  TIP3W3108      -3.928 -29.492 -14.671  1.00  0.00      WT1  H
+ATOM   5165  H2  TIP3W3108      -3.798 -30.840 -15.444  1.00  0.00      WT1  H
+ATOM   5166  OH2 TIP3W3109       0.049 -11.397 -20.292  1.00  0.00      WT1  O
+ATOM   5167  H1  TIP3W3109      -0.395 -11.064 -21.120  1.00  0.00      WT1  H
+ATOM   5168  H2  TIP3W3109      -0.618 -11.507 -19.641  1.00  0.00      WT1  H
+ATOM   5169  OH2 TIP3W3110       5.810  23.838 -13.667  1.00  0.00      WT1  O
+ATOM   5170  H1  TIP3W3110       4.991  24.282 -13.237  1.00  0.00      WT1  H
+ATOM   5171  H2  TIP3W3110       5.509  23.519 -14.504  1.00  0.00      WT1  H
+ATOM   5172  OH2 TIP3W3111       2.436 -17.385 -16.843  1.00  0.00      WT1  O
+ATOM   5173  H1  TIP3W3111       3.225 -17.699 -16.237  1.00  0.00      WT1  H
+ATOM   5174  H2  TIP3W3111       1.831 -18.135 -16.790  1.00  0.00      WT1  H
+ATOM   5175  OH2 TIP3W3112       4.448 -18.837 -10.623  1.00  0.00      WT1  O
+ATOM   5176  H1  TIP3W3112       4.017 -19.015  -9.743  1.00  0.00      WT1  H
+ATOM   5177  H2  TIP3W3112       4.579 -17.860 -10.637  1.00  0.00      WT1  H
+ATOM   5178  OH2 TIP3W3113      -0.316 -18.575  -0.601  1.00  0.00      WT1  O
+ATOM   5179  H1  TIP3W3113      -0.730 -19.430  -0.866  1.00  0.00      WT1  H
+ATOM   5180  H2  TIP3W3113      -0.809 -18.370   0.242  1.00  0.00      WT1  H
+ATOM   5181  OH2 TIP3W3114       5.299 -25.045  -9.282  1.00  0.00      WT1  O
+ATOM   5182  H1  TIP3W3114       5.269 -24.059  -9.179  1.00  0.00      WT1  H
+ATOM   5183  H2  TIP3W3114       5.148 -25.368  -8.369  1.00  0.00      WT1  H
+ATOM   5184  OH2 TIP3W3115      -0.980 -22.108 -13.830  1.00  0.00      WT1  O
+ATOM   5185  H1  TIP3W3115      -0.347 -22.787 -13.665  1.00  0.00      WT1  H
+ATOM   5186  H2  TIP3W3115      -1.624 -22.185 -13.095  1.00  0.00      WT1  H
+ATOM   5187  OH2 TIP3W3116       6.767 -15.400  -6.985  1.00  0.00      WT1  O
+ATOM   5188  H1  TIP3W3116       7.238 -14.549  -7.180  1.00  0.00      WT1  H
+ATOM   5189  H2  TIP3W3116       6.397 -15.283  -6.103  1.00  0.00      WT1  H
+ATOM   5190  OH2 TIP3W3118       5.602  31.250   6.423  1.00  0.00      WT1  O
+ATOM   5191  H1  TIP3W3118       5.611  32.134   6.838  1.00  0.00      WT1  H
+ATOM   5192  H2  TIP3W3118       6.557  31.059   6.436  1.00  0.00      WT1  H
+ATOM   5193  OH2 TIP3W3119       6.545 -30.141   1.828  1.00  0.00      WT1  O
+ATOM   5194  H1  TIP3W3119       5.917 -29.957   2.556  1.00  0.00      WT1  H
+ATOM   5195  H2  TIP3W3119       5.940 -30.489   1.140  1.00  0.00      WT1  H
+ATOM   5196  OH2 TIP3W3120      18.327 -25.133  18.622  1.00  0.00      WT1  O
+ATOM   5197  H1  TIP3W3120      19.326 -25.298  18.720  1.00  0.00      WT1  H
+ATOM   5198  H2  TIP3W3120      17.984 -25.903  18.208  1.00  0.00      WT1  H
+ATOM   5199  OH2 TIP3W3121     -12.749 -27.285  14.414  1.00  0.00      WT1  O
+ATOM   5200  H1  TIP3W3121     -12.951 -26.384  14.025  1.00  0.00      WT1  H
+ATOM   5201  H2  TIP3W3121     -11.874 -27.430  14.092  1.00  0.00      WT1  H
+ATOM   5202  OH2 TIP3W3122      -7.376  22.050  17.954  1.00  0.00      WT1  O
+ATOM   5203  H1  TIP3W3122      -6.669  21.585  18.336  1.00  0.00      WT1  H
+ATOM   5204  H2  TIP3W3122      -7.783  21.454  17.327  1.00  0.00      WT1  H
+ATOM   5205  OH2 TIP3W3128       0.299  32.077 -18.402  1.00  0.00      WT1  O
+ATOM   5206  H1  TIP3W3128       0.351  31.142 -18.737  1.00  0.00      WT1  H
+ATOM   5207  H2  TIP3W3128       0.094  31.922 -17.462  1.00  0.00      WT1  H
+ATOM   5208  OH2 TIP3W3129       1.769 -23.870 -21.068  1.00  0.00      WT1  O
+ATOM   5209  H1  TIP3W3129       2.230 -23.444 -21.771  1.00  0.00      WT1  H
+ATOM   5210  H2  TIP3W3129       1.500 -24.771 -21.366  1.00  0.00      WT1  H
+ATOM   5211  OH2 TIP3W3131       0.059 -20.188 -20.066  1.00  0.00      WT1  O
+ATOM   5212  H1  TIP3W3131      -0.623 -19.592 -19.695  1.00  0.00      WT1  H
+ATOM   5213  H2  TIP3W3131      -0.326 -21.133 -19.879  1.00  0.00      WT1  H
+ATOM   5214  OH2 TIP3W3134     -11.185 -10.927  -6.058  1.00  0.00      WT1  O
+ATOM   5215  H1  TIP3W3134     -11.064 -10.295  -5.338  1.00  0.00      WT1  H
+ATOM   5216  H2  TIP3W3134     -11.331 -11.735  -5.558  1.00  0.00      WT1  H
+ATOM   5217  OH2 TIP3W3136     -11.299 -30.972   9.008  1.00  0.00      WT1  O
+ATOM   5218  H1  TIP3W3136     -11.478 -31.573   9.733  1.00  0.00      WT1  H
+ATOM   5219  H2  TIP3W3136     -10.282 -30.995   8.865  1.00  0.00      WT1  H
+ATOM   5220  OH2 TIP3W3137      -3.558  28.484  10.127  1.00  0.00      WT1  O
+ATOM   5221  H1  TIP3W3137      -3.976  28.472   9.300  1.00  0.00      WT1  H
+ATOM   5222  H2  TIP3W3137      -3.338  27.547  10.285  1.00  0.00      WT1  H
+ATOM   5223  OH2 TIP3W3138      15.660 -18.730   0.130  1.00  0.00      WT1  O
+ATOM   5224  H1  TIP3W3138      16.570 -18.455  -0.184  1.00  0.00      WT1  H
+ATOM   5225  H2  TIP3W3138      15.242 -19.038  -0.691  1.00  0.00      WT1  H
+ATOM   5226  OH2 TIP3W3139      -2.680 -29.641   6.364  1.00  0.00      WT1  O
+ATOM   5227  H1  TIP3W3139      -2.604 -30.405   6.885  1.00  0.00      WT1  H
+ATOM   5228  H2  TIP3W3139      -3.421 -29.848   5.730  1.00  0.00      WT1  H
+ATOM   5229  OH2 TIP3W3140       1.584 -30.728  -1.997  1.00  0.00      WT1  O
+ATOM   5230  H1  TIP3W3140       1.671 -30.416  -1.097  1.00  0.00      WT1  H
+ATOM   5231  H2  TIP3W3140       1.682 -31.651  -1.931  1.00  0.00      WT1  H
+ATOM   5232  OH2 TIP3W3142       3.910 -25.848  10.611  1.00  0.00      WT1  O
+ATOM   5233  H1  TIP3W3142       3.219 -26.101  11.286  1.00  0.00      WT1  H
+ATOM   5234  H2  TIP3W3142       4.789 -25.974  11.144  1.00  0.00      WT1  H
+ATOM   5235  OH2 TIP3W3143      -4.992 -28.863  15.865  1.00  0.00      WT1  O
+ATOM   5236  H1  TIP3W3143      -5.956 -28.824  15.736  1.00  0.00      WT1  H
+ATOM   5237  H2  TIP3W3143      -4.696 -28.166  15.283  1.00  0.00      WT1  H
+ATOM   5238  OH2 TIP3W3145       8.226 -30.181  20.765  1.00  0.00      WT1  O
+ATOM   5239  H1  TIP3W3145       8.789 -30.752  21.321  1.00  0.00      WT1  H
+ATOM   5240  H2  TIP3W3145       7.274 -30.517  20.995  1.00  0.00      WT1  H
+ATOM   5241  OH2 TIP3W3150      -4.795 -20.147 -18.449  1.00  0.00      WT1  O
+ATOM   5242  H1  TIP3W3150      -5.257 -19.312 -18.581  1.00  0.00      WT1  H
+ATOM   5243  H2  TIP3W3150      -4.582 -20.105 -17.566  1.00  0.00      WT1  H
+ATOM   5244  OH2 TIP3W3152      -0.461 -28.945 -12.741  1.00  0.00      WT1  O
+ATOM   5245  H1  TIP3W3152      -1.245 -28.442 -12.347  1.00  0.00      WT1  H
+ATOM   5246  H2  TIP3W3152      -0.038 -28.180 -13.173  1.00  0.00      WT1  H
+ATOM   5247  OH2 TIP3W3153       0.730  28.595 -14.187  1.00  0.00      WT1  O
+ATOM   5248  H1  TIP3W3153      -0.132  28.667 -13.708  1.00  0.00      WT1  H
+ATOM   5249  H2  TIP3W3153       1.380  29.126 -13.612  1.00  0.00      WT1  H
+ATOM   5250  OH2 TIP3W3154       1.592 -21.197  -6.615  1.00  0.00      WT1  O
+ATOM   5251  H1  TIP3W3154       2.438 -21.009  -6.168  1.00  0.00      WT1  H
+ATOM   5252  H2  TIP3W3154       1.869 -21.370  -7.546  1.00  0.00      WT1  H
+ATOM   5253  OH2 TIP3W3157      -0.563  -5.153  -9.982  1.00  0.00      WT1  O
+ATOM   5254  H1  TIP3W3157      -0.578  -5.123 -10.917  1.00  0.00      WT1  H
+ATOM   5255  H2  TIP3W3157       0.121  -4.448  -9.764  1.00  0.00      WT1  H
+ATOM   5256  OH2 TIP3W3159      10.866 -25.432  20.871  1.00  0.00      WT1  O
+ATOM   5257  H1  TIP3W3159      11.747 -25.597  21.242  1.00  0.00      WT1  H
+ATOM   5258  H2  TIP3W3159      10.459 -26.305  21.035  1.00  0.00      WT1  H
+ATOM   5259  OH2 TIP3W3160       6.397 -16.991  12.363  1.00  0.00      WT1  O
+ATOM   5260  H1  TIP3W3160       7.146 -16.490  12.066  1.00  0.00      WT1  H
+ATOM   5261  H2  TIP3W3160       5.686 -16.353  12.229  1.00  0.00      WT1  H
+ATOM   5262  OH2 TIP3W3161      -3.517 -23.635   5.751  1.00  0.00      WT1  O
+ATOM   5263  H1  TIP3W3161      -2.900 -24.039   6.400  1.00  0.00      WT1  H
+ATOM   5264  H2  TIP3W3161      -4.187 -24.273   5.568  1.00  0.00      WT1  H
+ATOM   5265  OH2 TIP3W3164      -2.703 -20.193  21.900  1.00  0.00      WT1  O
+ATOM   5266  H1  TIP3W3164      -3.218 -19.393  21.646  1.00  0.00      WT1  H
+ATOM   5267  H2  TIP3W3164      -1.881 -20.015  21.470  1.00  0.00      WT1  H
+ATOM   5268  OH2 TIP3W3167      -4.951 -21.966  22.331  1.00  0.00      WT1  O
+ATOM   5269  H1  TIP3W3167      -5.254 -22.282  21.427  1.00  0.00      WT1  H
+ATOM   5270  H2  TIP3W3167      -4.183 -21.350  22.264  1.00  0.00      WT1  H
+ATOM   5271  OH2 TIP3W3172      -0.149  28.822  21.938  1.00  0.00      WT1  O
+ATOM   5272  H1  TIP3W3172       0.546  28.602  22.517  1.00  0.00      WT1  H
+ATOM   5273  H2  TIP3W3172      -0.844  29.371  22.431  1.00  0.00      WT1  H
+ATOM   5274  OH2 TIP3W3173     -10.510 -27.762  -9.628  1.00  0.00      WT1  O
+ATOM   5275  H1  TIP3W3173     -10.586 -26.885 -10.046  1.00  0.00      WT1  H
+ATOM   5276  H2  TIP3W3173     -10.759 -27.572  -8.751  1.00  0.00      WT1  H
+ATOM   5277  OH2 TIP3W3174       6.734 -18.304  -6.365  1.00  0.00      WT1  O
+ATOM   5278  H1  TIP3W3174       6.999 -18.223  -5.409  1.00  0.00      WT1  H
+ATOM   5279  H2  TIP3W3174       7.008 -17.412  -6.762  1.00  0.00      WT1  H
+ATOM   5280  OH2 TIP3W3175       7.833 -14.528  13.643  1.00  0.00      WT1  O
+ATOM   5281  H1  TIP3W3175       7.682 -14.924  14.518  1.00  0.00      WT1  H
+ATOM   5282  H2  TIP3W3175       7.045 -13.959  13.566  1.00  0.00      WT1  H
+ATOM   5283  OH2 TIP3W3176      13.935 -14.260 -22.083  1.00  0.00      WT1  O
+ATOM   5284  H1  TIP3W3176      13.910 -13.322 -22.093  1.00  0.00      WT1  H
+ATOM   5285  H2  TIP3W3176      13.229 -14.490 -21.527  1.00  0.00      WT1  H
+ATOM   5286  OH2 TIP3W3177     -13.455 -31.332  -7.353  1.00  0.00      WT1  O
+ATOM   5287  H1  TIP3W3177     -12.638 -30.944  -7.782  1.00  0.00      WT1  H
+ATOM   5288  H2  TIP3W3177     -13.473 -32.246  -7.730  1.00  0.00      WT1  H
+ATOM   5289  OH2 TIP3W3178       6.917  -4.502   1.664  1.00  0.00      WT1  O
+ATOM   5290  H1  TIP3W3178       7.068  -4.323   2.620  1.00  0.00      WT1  H
+ATOM   5291  H2  TIP3W3178       6.307  -5.301   1.651  1.00  0.00      WT1  H
+ATOM   5292  OH2 TIP3W3181      -6.247 -21.145   2.078  1.00  0.00      WT1  O
+ATOM   5293  H1  TIP3W3181      -6.287 -21.766   1.319  1.00  0.00      WT1  H
+ATOM   5294  H2  TIP3W3181      -6.522 -21.748   2.764  1.00  0.00      WT1  H
+ATOM   5295  OH2 TIP3W3182       8.280  -8.074   8.521  1.00  0.00      WT1  O
+ATOM   5296  H1  TIP3W3182       7.705  -7.547   8.010  1.00  0.00      WT1  H
+ATOM   5297  H2  TIP3W3182       8.357  -8.877   7.938  1.00  0.00      WT1  H
+ATOM   5298  OH2 TIP3W3183      -0.248 -24.003   9.482  1.00  0.00      WT1  O
+ATOM   5299  H1  TIP3W3183      -0.090 -24.862   9.988  1.00  0.00      WT1  H
+ATOM   5300  H2  TIP3W3183       0.449 -23.437   9.769  1.00  0.00      WT1  H
+ATOM   5301  OH2 TIP3W3184     -16.681 -16.474   9.597  1.00  0.00      WT1  O
+ATOM   5302  H1  TIP3W3184     -16.613 -15.735  10.212  1.00  0.00      WT1  H
+ATOM   5303  H2  TIP3W3184     -16.907 -17.246  10.142  1.00  0.00      WT1  H
+ATOM   5304  OH2 TIP3W3185      -1.969 -11.654  21.348  1.00  0.00      WT1  O
+ATOM   5305  H1  TIP3W3185      -2.018 -11.804  20.372  1.00  0.00      WT1  H
+ATOM   5306  H2  TIP3W3185      -2.840 -11.846  21.601  1.00  0.00      WT1  H
+ATOM   5307  OH2 TIP3W3187       8.589 -25.702 -10.605  1.00  0.00      WT1  O
+ATOM   5308  H1  TIP3W3187       8.647 -25.279 -11.518  1.00  0.00      WT1  H
+ATOM   5309  H2  TIP3W3187       7.915 -26.433 -10.805  1.00  0.00      WT1  H
+ATOM   5310  OH2 TIP3W3189      -6.025 -18.395  11.714  1.00  0.00      WT1  O
+ATOM   5311  H1  TIP3W3189      -6.784 -18.062  12.223  1.00  0.00      WT1  H
+ATOM   5312  H2  TIP3W3189      -6.071 -19.317  11.771  1.00  0.00      WT1  H
+ATOM   5313  OH2 TIP3W3192       0.708 -15.693 -14.841  1.00  0.00      WT1  O
+ATOM   5314  H1  TIP3W3192       1.173 -14.932 -14.523  1.00  0.00      WT1  H
+ATOM   5315  H2  TIP3W3192       1.425 -16.077 -15.242  1.00  0.00      WT1  H
+ATOM   5316  OH2 TIP3W3193      16.606  -5.342  -9.071  1.00  0.00      WT1  O
+ATOM   5317  H1  TIP3W3193      16.536  -5.957  -9.804  1.00  0.00      WT1  H
+ATOM   5318  H2  TIP3W3193      16.952  -5.946  -8.382  1.00  0.00      WT1  H
+ATOM   5319  OH2 TIP3W3196     -14.892 -24.069  -6.507  1.00  0.00      WT1  O
+ATOM   5320  H1  TIP3W3196     -15.263 -24.326  -5.686  1.00  0.00      WT1  H
+ATOM   5321  H2  TIP3W3196     -15.595 -23.931  -7.122  1.00  0.00      WT1  H
+ATOM   5322  OH2 TIP3W3197      -7.029   0.124  -5.404  1.00  0.00      WT1  O
+ATOM   5323  H1  TIP3W3197      -6.128   0.476  -5.739  1.00  0.00      WT1  H
+ATOM   5324  H2  TIP3W3197      -7.346  -0.466  -6.162  1.00  0.00      WT1  H
+ATOM   5325  OH2 TIP3W3198      -5.531 -19.468  -3.441  1.00  0.00      WT1  O
+ATOM   5326  H1  TIP3W3198      -5.547 -20.446  -3.644  1.00  0.00      WT1  H
+ATOM   5327  H2  TIP3W3198      -4.576 -19.278  -3.650  1.00  0.00      WT1  H
+ATOM   5328  OH2 TIP3W3199       8.561   3.175   4.498  1.00  0.00      WT1  O
+ATOM   5329  H1  TIP3W3199       9.373   3.640   4.503  1.00  0.00      WT1  H
+ATOM   5330  H2  TIP3W3199       8.771   2.258   4.546  1.00  0.00      WT1  H
+ATOM   5331  OH2 TIP3W3200      13.267  -8.162  -8.354  1.00  0.00      WT1  O
+ATOM   5332  H1  TIP3W3200      13.247  -9.019  -7.914  1.00  0.00      WT1  H
+ATOM   5333  H2  TIP3W3200      13.303  -8.419  -9.309  1.00  0.00      WT1  H
+ATOM   5334  OH2 TIP3W3201       2.446  -8.587   9.023  1.00  0.00      WT1  O
+ATOM   5335  H1  TIP3W3201       2.152  -7.996   8.276  1.00  0.00      WT1  H
+ATOM   5336  H2  TIP3W3201       3.345  -8.279   9.193  1.00  0.00      WT1  H
+ATOM   5337  OH2 TIP3W3202       3.286  -9.505  -4.596  1.00  0.00      WT1  O
+ATOM   5338  H1  TIP3W3202       4.184 -10.003  -4.476  1.00  0.00      WT1  H
+ATOM   5339  H2  TIP3W3202       2.590 -10.159  -4.695  1.00  0.00      WT1  H
+ATOM   5340  OH2 TIP3W3203       8.785 -11.914   9.082  1.00  0.00      WT1  O
+ATOM   5341  H1  TIP3W3203       8.133 -12.098   8.406  1.00  0.00      WT1  H
+ATOM   5342  H2  TIP3W3203       9.425 -11.368   8.673  1.00  0.00      WT1  H
+ATOM   5343  OH2 TIP3W3204      -2.594  -2.948  10.075  1.00  0.00      WT1  O
+ATOM   5344  H1  TIP3W3204      -3.528  -3.191  10.303  1.00  0.00      WT1  H
+ATOM   5345  H2  TIP3W3204      -2.403  -2.252  10.692  1.00  0.00      WT1  H
+ATOM   5346  OH2 TIP3W3205       4.619 -15.111  10.857  1.00  0.00      WT1  O
+ATOM   5347  H1  TIP3W3205       4.242 -14.385  11.405  1.00  0.00      WT1  H
+ATOM   5348  H2  TIP3W3205       3.845 -15.374  10.275  1.00  0.00      WT1  H
+ATOM   5349  OH2 TIP3W3207       8.472 -20.958  20.655  1.00  0.00      WT1  O
+ATOM   5350  H1  TIP3W3207       9.237 -21.341  20.213  1.00  0.00      WT1  H
+ATOM   5351  H2  TIP3W3207       8.530 -21.083  21.567  1.00  0.00      WT1  H
+ATOM   5352  OH2 TIP3W3210      -0.642 -21.836  16.193  1.00  0.00      WT1  O
+ATOM   5353  H1  TIP3W3210      -1.216 -22.314  16.780  1.00  0.00      WT1  H
+ATOM   5354  H2  TIP3W3210      -0.520 -22.455  15.431  1.00  0.00      WT1  H
+ATOM   5355  OH2 TIP3W3214       2.061 -20.247 -16.719  1.00  0.00      WT1  O
+ATOM   5356  H1  TIP3W3214       2.167 -20.647 -17.555  1.00  0.00      WT1  H
+ATOM   5357  H2  TIP3W3214       2.931 -19.914 -16.531  1.00  0.00      WT1  H
+ATOM   5358  OH2 TIP3W3215      -2.599 -13.333  -8.253  1.00  0.00      WT1  O
+ATOM   5359  H1  TIP3W3215      -3.417 -13.059  -7.885  1.00  0.00      WT1  H
+ATOM   5360  H2  TIP3W3215      -1.931 -12.884  -7.727  1.00  0.00      WT1  H
+ATOM   5361  OH2 TIP3W3218     -10.674 -19.195  -3.468  1.00  0.00      WT1  O
+ATOM   5362  H1  TIP3W3218      -9.732 -19.182  -3.313  1.00  0.00      WT1  H
+ATOM   5363  H2  TIP3W3218     -11.082 -19.643  -2.639  1.00  0.00      WT1  H
+ATOM   5364  OH2 TIP3W3220       0.119   2.310 -14.012  1.00  0.00      WT1  O
+ATOM   5365  H1  TIP3W3220       0.692   2.924 -14.492  1.00  0.00      WT1  H
+ATOM   5366  H2  TIP3W3220       0.718   1.904 -13.336  1.00  0.00      WT1  H
+ATOM   5367  OH2 TIP3W3221      -4.319 -10.669  15.822  1.00  0.00      WT1  O
+ATOM   5368  H1  TIP3W3221      -3.983  -9.797  15.657  1.00  0.00      WT1  H
+ATOM   5369  H2  TIP3W3221      -3.497 -11.256  15.762  1.00  0.00      WT1  H
+ATOM   5370  OH2 TIP3W3222       4.021  -9.202   6.349  1.00  0.00      WT1  O
+ATOM   5371  H1  TIP3W3222       4.200  -8.268   6.077  1.00  0.00      WT1  H
+ATOM   5372  H2  TIP3W3222       4.767  -9.710   5.955  1.00  0.00      WT1  H
+ATOM   5373  OH2 TIP3W3223     -17.471 -12.587  -0.562  1.00  0.00      WT1  O
+ATOM   5374  H1  TIP3W3223     -18.316 -12.655  -1.102  1.00  0.00      WT1  H
+ATOM   5375  H2  TIP3W3223     -16.786 -12.822  -1.198  1.00  0.00      WT1  H
+ATOM   5376  OH2 TIP3W3224       1.135 -13.524   9.825  1.00  0.00      WT1  O
+ATOM   5377  H1  TIP3W3224       0.338 -13.035  10.060  1.00  0.00      WT1  H
+ATOM   5378  H2  TIP3W3224       1.732 -12.899   9.423  1.00  0.00      WT1  H
+ATOM   5379  OH2 TIP3W3225      15.007 -15.566  14.003  1.00  0.00      WT1  O
+ATOM   5380  H1  TIP3W3225      14.410 -15.222  14.638  1.00  0.00      WT1  H
+ATOM   5381  H2  TIP3W3225      15.799 -15.152  14.187  1.00  0.00      WT1  H
+ATOM   5382  OH2 TIP3W3226      -9.893   0.397  11.368  1.00  0.00      WT1  O
+ATOM   5383  H1  TIP3W3226      -9.870   0.151  10.423  1.00  0.00      WT1  H
+ATOM   5384  H2  TIP3W3226      -9.441  -0.338  11.830  1.00  0.00      WT1  H
+ATOM   5385  OH2 TIP3W3227      -9.026 -14.473   4.981  1.00  0.00      WT1  O
+ATOM   5386  H1  TIP3W3227      -9.199 -13.544   5.146  1.00  0.00      WT1  H
+ATOM   5387  H2  TIP3W3227      -8.164 -14.503   5.488  1.00  0.00      WT1  H
+ATOM   5388  OH2 TIP3W3228      -7.597  -4.608  18.316  1.00  0.00      WT1  O
+ATOM   5389  H1  TIP3W3228      -7.845  -4.686  19.258  1.00  0.00      WT1  H
+ATOM   5390  H2  TIP3W3228      -7.646  -5.543  18.014  1.00  0.00      WT1  H
+ATOM   5391  OH2 TIP3W3229       3.872  -7.659  12.185  1.00  0.00      WT1  O
+ATOM   5392  H1  TIP3W3229       4.658  -7.593  12.725  1.00  0.00      WT1  H
+ATOM   5393  H2  TIP3W3229       3.140  -7.325  12.800  1.00  0.00      WT1  H
+ATOM   5394  OH2 TIP3W3233       5.997  -1.583 -19.511  1.00  0.00      WT1  O
+ATOM   5395  H1  TIP3W3233       5.971  -1.499 -18.499  1.00  0.00      WT1  H
+ATOM   5396  H2  TIP3W3233       6.574  -2.340 -19.582  1.00  0.00      WT1  H
+ATOM   5397  OH2 TIP3W3234      -6.268  -9.596 -14.639  1.00  0.00      WT1  O
+ATOM   5398  H1  TIP3W3234      -6.554  -9.132 -13.850  1.00  0.00      WT1  H
+ATOM   5399  H2  TIP3W3234      -5.300  -9.491 -14.612  1.00  0.00      WT1  H
+ATOM   5400  OH2 TIP3W3236      -9.972  -5.134  -9.498  1.00  0.00      WT1  O
+ATOM   5401  H1  TIP3W3236      -9.462  -4.457  -9.887  1.00  0.00      WT1  H
+ATOM   5402  H2  TIP3W3236     -10.518  -4.642  -8.901  1.00  0.00      WT1  H
+ATOM   5403  OH2 TIP3W3237      -0.647 -11.307  -7.866  1.00  0.00      WT1  O
+ATOM   5404  H1  TIP3W3237       0.049 -11.767  -8.373  1.00  0.00      WT1  H
+ATOM   5405  H2  TIP3W3237      -0.211 -11.033  -7.014  1.00  0.00      WT1  H
+ATOM   5406  OH2 TIP3W3238       4.421  -7.228  -3.431  1.00  0.00      WT1  O
+ATOM   5407  H1  TIP3W3238       4.087  -7.998  -3.962  1.00  0.00      WT1  H
+ATOM   5408  H2  TIP3W3238       5.344  -7.234  -3.737  1.00  0.00      WT1  H
+ATOM   5409  OH2 TIP3W3239       5.833   3.525  -6.978  1.00  0.00      WT1  O
+ATOM   5410  H1  TIP3W3239       6.498   3.769  -7.637  1.00  0.00      WT1  H
+ATOM   5411  H2  TIP3W3239       5.036   3.769  -7.345  1.00  0.00      WT1  H
+ATOM   5412  OH2 TIP3W3240      -6.800  -4.002  -3.899  1.00  0.00      WT1  O
+ATOM   5413  H1  TIP3W3240      -7.443  -3.211  -3.819  1.00  0.00      WT1  H
+ATOM   5414  H2  TIP3W3240      -6.861  -4.207  -4.854  1.00  0.00      WT1  H
+ATOM   5415  OH2 TIP3W3241      -1.704  -0.841 -15.694  1.00  0.00      WT1  O
+ATOM   5416  H1  TIP3W3241      -0.815  -1.148 -15.830  1.00  0.00      WT1  H
+ATOM   5417  H2  TIP3W3241      -1.538   0.109 -15.804  1.00  0.00      WT1  H
+ATOM   5418  OH2 TIP3W3242      -3.796 -13.079  -4.090  1.00  0.00      WT1  O
+ATOM   5419  H1  TIP3W3242      -4.322 -13.135  -3.308  1.00  0.00      WT1  H
+ATOM   5420  H2  TIP3W3242      -4.000 -13.879  -4.596  1.00  0.00      WT1  H
+ATOM   5421  OH2 TIP3W3243       6.901  -0.938  -8.877  1.00  0.00      WT1  O
+ATOM   5422  H1  TIP3W3243       6.381  -0.186  -8.661  1.00  0.00      WT1  H
+ATOM   5423  H2  TIP3W3243       6.950  -1.509  -8.072  1.00  0.00      WT1  H
+ATOM   5424  OH2 TIP3W3244      -3.299  -9.817 -14.464  1.00  0.00      WT1  O
+ATOM   5425  H1  TIP3W3244      -2.818 -10.116 -15.160  1.00  0.00      WT1  H
+ATOM   5426  H2  TIP3W3244      -3.263 -10.581 -13.827  1.00  0.00      WT1  H
+ATOM   5427  OH2 TIP3W3245     -12.586 -17.614   6.628  1.00  0.00      WT1  O
+ATOM   5428  H1  TIP3W3245     -13.464 -17.681   6.212  1.00  0.00      WT1  H
+ATOM   5429  H2  TIP3W3245     -12.766 -17.103   7.446  1.00  0.00      WT1  H
+ATOM   5430  OH2 TIP3W3246      -3.366 -16.733  12.285  1.00  0.00      WT1  O
+ATOM   5431  H1  TIP3W3246      -2.907 -17.336  11.703  1.00  0.00      WT1  H
+ATOM   5432  H2  TIP3W3246      -4.227 -17.015  12.245  1.00  0.00      WT1  H
+ATOM   5433  OH2 TIP3W3249     -13.451 -15.497  20.549  1.00  0.00      WT1  O
+ATOM   5434  H1  TIP3W3249     -14.162 -16.097  20.872  1.00  0.00      WT1  H
+ATOM   5435  H2  TIP3W3249     -12.704 -15.517  21.201  1.00  0.00      WT1  H
+ATOM   5436  OH2 TIP3W3257       3.587  -6.247 -21.147  1.00  0.00      WT1  O
+ATOM   5437  H1  TIP3W3257       3.228  -5.377 -21.582  1.00  0.00      WT1  H
+ATOM   5438  H2  TIP3W3257       4.594  -6.094 -21.195  1.00  0.00      WT1  H
+ATOM   5439  OH2 TIP3W3258       1.563 -13.519 -16.661  1.00  0.00      WT1  O
+ATOM   5440  H1  TIP3W3258       1.435 -13.241 -17.593  1.00  0.00      WT1  H
+ATOM   5441  H2  TIP3W3258       2.446 -13.174 -16.472  1.00  0.00      WT1  H
+ATOM   5442  OH2 TIP3W3262      -7.382  -9.067 -12.065  1.00  0.00      WT1  O
+ATOM   5443  H1  TIP3W3262      -8.019  -8.741 -11.353  1.00  0.00      WT1  H
+ATOM   5444  H2  TIP3W3262      -6.550  -8.641 -11.812  1.00  0.00      WT1  H
+ATOM   5445  OH2 TIP3W3263       0.388 -21.020   2.259  1.00  0.00      WT1  O
+ATOM   5446  H1  TIP3W3263       0.164 -20.114   1.966  1.00  0.00      WT1  H
+ATOM   5447  H2  TIP3W3263      -0.455 -21.303   2.598  1.00  0.00      WT1  H
+ATOM   5448  OH2 TIP3W3264      -5.700   4.498   3.967  1.00  0.00      WT1  O
+ATOM   5449  H1  TIP3W3264      -6.180   4.555   3.129  1.00  0.00      WT1  H
+ATOM   5450  H2  TIP3W3264      -6.288   4.961   4.563  1.00  0.00      WT1  H
+ATOM   5451  OH2 TIP3W3266      10.115 -10.104  15.113  1.00  0.00      WT1  O
+ATOM   5452  H1  TIP3W3266       9.528 -10.653  15.650  1.00  0.00      WT1  H
+ATOM   5453  H2  TIP3W3266      10.924 -10.683  15.027  1.00  0.00      WT1  H
+ATOM   5454  OH2 TIP3W3267      16.708  -0.431  16.008  1.00  0.00      WT1  O
+ATOM   5455  H1  TIP3W3267      16.308  -0.433  16.879  1.00  0.00      WT1  H
+ATOM   5456  H2  TIP3W3267      16.341  -1.243  15.599  1.00  0.00      WT1  H
+ATOM   5457  OH2 TIP3W3269      -5.597 -12.861  16.996  1.00  0.00      WT1  O
+ATOM   5458  H1  TIP3W3269      -5.181 -11.966  17.014  1.00  0.00      WT1  H
+ATOM   5459  H2  TIP3W3269      -4.877 -13.440  17.442  1.00  0.00      WT1  H
+ATOM   5460  OH2 TIP3W3270       4.928 -21.675  19.901  1.00  0.00      WT1  O
+ATOM   5461  H1  TIP3W3270       5.029 -21.726  20.834  1.00  0.00      WT1  H
+ATOM   5462  H2  TIP3W3270       4.457 -20.904  19.797  1.00  0.00      WT1  H
+ATOM   5463  OH2 TIP3W3271      -6.637 -18.163  21.502  1.00  0.00      WT1  O
+ATOM   5464  H1  TIP3W3271      -7.469 -18.574  21.369  1.00  0.00      WT1  H
+ATOM   5465  H2  TIP3W3271      -6.907 -17.267  21.746  1.00  0.00      WT1  H
+ATOM   5466  OH2 TIP3W3272       2.427  -3.784  20.119  1.00  0.00      WT1  O
+ATOM   5467  H1  TIP3W3272       3.042  -4.516  19.909  1.00  0.00      WT1  H
+ATOM   5468  H2  TIP3W3272       2.333  -3.372  19.208  1.00  0.00      WT1  H
+ATOM   5469  OH2 TIP3W3274       3.767 -11.026 -18.754  1.00  0.00      WT1  O
+ATOM   5470  H1  TIP3W3274       3.328 -11.861 -18.923  1.00  0.00      WT1  H
+ATOM   5471  H2  TIP3W3274       3.103 -10.422 -18.342  1.00  0.00      WT1  H
+ATOM   5472  OH2 TIP3W3276      -6.867  10.184 -10.982  1.00  0.00      WT1  O
+ATOM   5473  H1  TIP3W3276      -6.904  11.129 -11.141  1.00  0.00      WT1  H
+ATOM   5474  H2  TIP3W3276      -6.745   9.723 -11.903  1.00  0.00      WT1  H
+ATOM   5475  OH2 TIP3W3277      -9.038   8.270 -19.286  1.00  0.00      WT1  O
+ATOM   5476  H1  TIP3W3277      -8.520   8.273 -20.094  1.00  0.00      WT1  H
+ATOM   5477  H2  TIP3W3277      -9.820   8.749 -19.513  1.00  0.00      WT1  H
+ATOM   5478  OH2 TIP3W3278      -4.046   7.662 -17.363  1.00  0.00      WT1  O
+ATOM   5479  H1  TIP3W3278      -4.175   7.109 -18.117  1.00  0.00      WT1  H
+ATOM   5480  H2  TIP3W3278      -4.317   8.603 -17.671  1.00  0.00      WT1  H
+ATOM   5481  OH2 TIP3W3279       4.057  12.757 -14.726  1.00  0.00      WT1  O
+ATOM   5482  H1  TIP3W3279       4.252  12.351 -13.829  1.00  0.00      WT1  H
+ATOM   5483  H2  TIP3W3279       4.749  12.429 -15.296  1.00  0.00      WT1  H
+ATOM   5484  OH2 TIP3W3280       2.504 -10.096 -12.403  1.00  0.00      WT1  O
+ATOM   5485  H1  TIP3W3280       3.372  -9.813 -12.859  1.00  0.00      WT1  H
+ATOM   5486  H2  TIP3W3280       2.851 -10.455 -11.526  1.00  0.00      WT1  H
+ATOM   5487  OH2 TIP3W3282       6.849  -4.218 -11.707  1.00  0.00      WT1  O
+ATOM   5488  H1  TIP3W3282       6.561  -3.321 -11.758  1.00  0.00      WT1  H
+ATOM   5489  H2  TIP3W3282       6.604  -4.522 -10.807  1.00  0.00      WT1  H
+ATOM   5490  OH2 TIP3W3283       1.196   6.811 -10.101  1.00  0.00      WT1  O
+ATOM   5491  H1  TIP3W3283       0.553   6.629 -10.831  1.00  0.00      WT1  H
+ATOM   5492  H2  TIP3W3283       1.425   5.922  -9.800  1.00  0.00      WT1  H
+ATOM   5493  OH2 TIP3W3285      12.721   2.715  -1.132  1.00  0.00      WT1  O
+ATOM   5494  H1  TIP3W3285      12.259   1.907  -1.484  1.00  0.00      WT1  H
+ATOM   5495  H2  TIP3W3285      12.026   3.140  -0.588  1.00  0.00      WT1  H
+ATOM   5496  OH2 TIP3W3286      13.047  -9.608   5.569  1.00  0.00      WT1  O
+ATOM   5497  H1  TIP3W3286      12.693  -8.731   5.706  1.00  0.00      WT1  H
+ATOM   5498  H2  TIP3W3286      12.911 -10.002   6.428  1.00  0.00      WT1  H
+ATOM   5499  OH2 TIP3W3287     -19.841  -3.440   6.601  1.00  0.00      WT1  O
+ATOM   5500  H1  TIP3W3287     -20.773  -3.459   6.846  1.00  0.00      WT1  H
+ATOM   5501  H2  TIP3W3287     -19.554  -2.542   6.926  1.00  0.00      WT1  H
+ATOM   5502  OH2 TIP3W3288       4.449   5.706  17.010  1.00  0.00      WT1  O
+ATOM   5503  H1  TIP3W3288       4.121   4.844  17.202  1.00  0.00      WT1  H
+ATOM   5504  H2  TIP3W3288       5.276   5.520  16.506  1.00  0.00      WT1  H
+ATOM   5505  OH2 TIP3W3289       1.837  14.788   1.104  1.00  0.00      WT1  O
+ATOM   5506  H1  TIP3W3289       1.330  15.554   1.278  1.00  0.00      WT1  H
+ATOM   5507  H2  TIP3W3289       1.486  14.543   0.286  1.00  0.00      WT1  H
+ATOM   5508  OH2 TIP3W3291       2.710 -10.267  15.020  1.00  0.00      WT1  O
+ATOM   5509  H1  TIP3W3291       2.512 -10.310  14.048  1.00  0.00      WT1  H
+ATOM   5510  H2  TIP3W3291       3.627 -10.263  15.008  1.00  0.00      WT1  H
+ATOM   5511  OH2 TIP3W3293       1.185 -10.561  19.364  1.00  0.00      WT1  O
+ATOM   5512  H1  TIP3W3293       0.625 -10.646  18.569  1.00  0.00      WT1  H
+ATOM   5513  H2  TIP3W3293       0.662 -10.929  20.095  1.00  0.00      WT1  H
+ATOM   5514  OH2 TIP3W3296       9.784 -13.404 -21.370  1.00  0.00      WT1  O
+ATOM   5515  H1  TIP3W3296      10.074 -13.634 -22.317  1.00  0.00      WT1  H
+ATOM   5516  H2  TIP3W3296       9.388 -12.498 -21.469  1.00  0.00      WT1  H
+ATOM   5517  OH2 TIP3W3298       5.157   4.973 -17.716  1.00  0.00      WT1  O
+ATOM   5518  H1  TIP3W3298       5.692   5.815 -17.574  1.00  0.00      WT1  H
+ATOM   5519  H2  TIP3W3298       5.059   4.859 -18.688  1.00  0.00      WT1  H
+ATOM   5520  OH2 TIP3W3301      10.147  -1.817 -13.818  1.00  0.00      WT1  O
+ATOM   5521  H1  TIP3W3301       9.952  -2.265 -14.630  1.00  0.00      WT1  H
+ATOM   5522  H2  TIP3W3301      10.525  -2.561 -13.291  1.00  0.00      WT1  H
+ATOM   5523  OH2 TIP3W3302       2.181  -4.827 -18.674  1.00  0.00      WT1  O
+ATOM   5524  H1  TIP3W3302       1.804  -5.682 -18.883  1.00  0.00      WT1  H
+ATOM   5525  H2  TIP3W3302       2.201  -4.421 -19.549  1.00  0.00      WT1  H
+ATOM   5526  OH2 TIP3W3303      -8.416  -9.360  -2.716  1.00  0.00      WT1  O
+ATOM   5527  H1  TIP3W3303      -7.571  -9.524  -2.292  1.00  0.00      WT1  H
+ATOM   5528  H2  TIP3W3303      -8.829 -10.230  -2.615  1.00  0.00      WT1  H
+ATOM   5529  OH2 TIP3W3304      -9.423 -11.918  -2.558  1.00  0.00      WT1  O
+ATOM   5530  H1  TIP3W3304     -10.136 -12.236  -3.090  1.00  0.00      WT1  H
+ATOM   5531  H2  TIP3W3304      -9.366 -12.532  -1.801  1.00  0.00      WT1  H
+ATOM   5532  OH2 TIP3W3307       5.511  -2.851   9.395  1.00  0.00      WT1  O
+ATOM   5533  H1  TIP3W3307       6.168  -2.738   8.701  1.00  0.00      WT1  H
+ATOM   5534  H2  TIP3W3307       5.927  -2.457  10.116  1.00  0.00      WT1  H
+ATOM   5535  OH2 TIP3W3308       6.924   6.301  -3.870  1.00  0.00      WT1  O
+ATOM   5536  H1  TIP3W3308       7.761   6.759  -4.177  1.00  0.00      WT1  H
+ATOM   5537  H2  TIP3W3308       6.621   5.950  -4.714  1.00  0.00      WT1  H
+ATOM   5538  OH2 TIP3W3310      -9.530  -1.000  15.747  1.00  0.00      WT1  O
+ATOM   5539  H1  TIP3W3310      -9.776  -1.100  16.679  1.00  0.00      WT1  H
+ATOM   5540  H2  TIP3W3310      -8.876  -1.670  15.593  1.00  0.00      WT1  H
+ATOM   5541  OH2 TIP3W3311       5.560  16.981  15.442  1.00  0.00      WT1  O
+ATOM   5542  H1  TIP3W3311       4.551  17.190  15.311  1.00  0.00      WT1  H
+ATOM   5543  H2  TIP3W3311       5.793  17.587  16.145  1.00  0.00      WT1  H
+ATOM   5544  OH2 TIP3W3312       5.755  -1.792  19.569  1.00  0.00      WT1  O
+ATOM   5545  H1  TIP3W3312       5.079  -1.987  20.233  1.00  0.00      WT1  H
+ATOM   5546  H2  TIP3W3312       5.677  -2.559  18.921  1.00  0.00      WT1  H
+ATOM   5547  OH2 TIP3W3317      10.127  -5.812 -20.785  1.00  0.00      WT1  O
+ATOM   5548  H1  TIP3W3317      10.857  -5.809 -21.398  1.00  0.00      WT1  H
+ATOM   5549  H2  TIP3W3317       9.573  -6.539 -21.025  1.00  0.00      WT1  H
+ATOM   5550  OH2 TIP3W3319       0.354   2.505 -20.510  1.00  0.00      WT1  O
+ATOM   5551  H1  TIP3W3319       0.749   1.629 -20.660  1.00  0.00      WT1  H
+ATOM   5552  H2  TIP3W3319      -0.502   2.427 -20.876  1.00  0.00      WT1  H
+ATOM   5553  OH2 TIP3W3320      -7.425  19.605 -14.418  1.00  0.00      WT1  O
+ATOM   5554  H1  TIP3W3320      -6.830  19.084 -14.991  1.00  0.00      WT1  H
+ATOM   5555  H2  TIP3W3320      -6.998  20.435 -14.375  1.00  0.00      WT1  H
+ATOM   5556  OH2 TIP3W3322      -2.110   3.298 -18.549  1.00  0.00      WT1  O
+ATOM   5557  H1  TIP3W3322      -2.906   3.163 -19.107  1.00  0.00      WT1  H
+ATOM   5558  H2  TIP3W3322      -1.758   4.116 -18.892  1.00  0.00      WT1  H
+ATOM   5559  OH2 TIP3W3323      17.792   1.593 -13.792  1.00  0.00      WT1  O
+ATOM   5560  H1  TIP3W3323      17.621   1.623 -14.753  1.00  0.00      WT1  H
+ATOM   5561  H2  TIP3W3323      18.739   1.794 -13.792  1.00  0.00      WT1  H
+ATOM   5562  OH2 TIP3W3325      11.519   4.496   4.650  1.00  0.00      WT1  O
+ATOM   5563  H1  TIP3W3325      11.658   5.485   4.528  1.00  0.00      WT1  H
+ATOM   5564  H2  TIP3W3325      12.326   4.187   4.189  1.00  0.00      WT1  H
+ATOM   5565  OH2 TIP3W3327     -11.326   5.243   6.640  1.00  0.00      WT1  O
+ATOM   5566  H1  TIP3W3327     -10.757   5.980   6.803  1.00  0.00      WT1  H
+ATOM   5567  H2  TIP3W3327     -11.320   4.782   7.474  1.00  0.00      WT1  H
+ATOM   5568  OH2 TIP3W3328      11.038  13.856   9.125  1.00  0.00      WT1  O
+ATOM   5569  H1  TIP3W3328      10.114  14.167   9.044  1.00  0.00      WT1  H
+ATOM   5570  H2  TIP3W3328      10.951  12.833   9.152  1.00  0.00      WT1  H
+ATOM   5571  OH2 TIP3W3329      -3.379   8.766  12.368  1.00  0.00      WT1  O
+ATOM   5572  H1  TIP3W3329      -3.199   8.002  12.940  1.00  0.00      WT1  H
+ATOM   5573  H2  TIP3W3329      -2.833   8.610  11.590  1.00  0.00      WT1  H
+ATOM   5574  OH2 TIP3W3330      13.508   6.346  20.108  1.00  0.00      WT1  O
+ATOM   5575  H1  TIP3W3330      13.969   5.993  20.880  1.00  0.00      WT1  H
+ATOM   5576  H2  TIP3W3330      12.952   7.018  20.481  1.00  0.00      WT1  H
+ATOM   5577  OH2 TIP3W3335      -1.198  -3.190  21.500  1.00  0.00      WT1  O
+ATOM   5578  H1  TIP3W3335      -1.801  -2.380  21.600  1.00  0.00      WT1  H
+ATOM   5579  H2  TIP3W3335      -0.302  -2.873  21.725  1.00  0.00      WT1  H
+ATOM   5580  OH2 TIP3W3337      -1.235  12.691 -14.493  1.00  0.00      WT1  O
+ATOM   5581  H1  TIP3W3337      -1.445  12.052 -15.195  1.00  0.00      WT1  H
+ATOM   5582  H2  TIP3W3337      -1.327  12.130 -13.753  1.00  0.00      WT1  H
+ATOM   5583  OH2 TIP3W3341      -2.547   2.458 -14.964  1.00  0.00      WT1  O
+ATOM   5584  H1  TIP3W3341      -1.617   2.245 -14.813  1.00  0.00      WT1  H
+ATOM   5585  H2  TIP3W3341      -2.996   1.945 -14.243  1.00  0.00      WT1  H
+ATOM   5586  OH2 TIP3W3342      -8.706   0.006 -14.141  1.00  0.00      WT1  O
+ATOM   5587  H1  TIP3W3342      -9.473   0.402 -13.740  1.00  0.00      WT1  H
+ATOM   5588  H2  TIP3W3342      -9.046  -0.740 -14.741  1.00  0.00      WT1  H
+ATOM   5589  OH2 TIP3W3344       0.610   6.302 -14.770  1.00  0.00      WT1  O
+ATOM   5590  H1  TIP3W3344       0.953   5.432 -15.076  1.00  0.00      WT1  H
+ATOM   5591  H2  TIP3W3344       0.015   6.659 -15.519  1.00  0.00      WT1  H
+ATOM   5592  OH2 TIP3W3345      16.659   7.428  -4.157  1.00  0.00      WT1  O
+ATOM   5593  H1  TIP3W3345      17.399   7.922  -4.693  1.00  0.00      WT1  H
+ATOM   5594  H2  TIP3W3345      17.069   7.184  -3.327  1.00  0.00      WT1  H
+ATOM   5595  OH2 TIP3W3346       8.916   1.149   6.736  1.00  0.00      WT1  O
+ATOM   5596  H1  TIP3W3346       8.133   1.392   7.311  1.00  0.00      WT1  H
+ATOM   5597  H2  TIP3W3346       9.508   1.922   6.779  1.00  0.00      WT1  H
+ATOM   5598  OH2 TIP3W3348       8.800  -2.553  -2.905  1.00  0.00      WT1  O
+ATOM   5599  H1  TIP3W3348       8.655  -3.116  -2.105  1.00  0.00      WT1  H
+ATOM   5600  H2  TIP3W3348       8.379  -1.710  -2.611  1.00  0.00      WT1  H
+ATOM   5601  OH2 TIP3W3351      -3.035  24.117  18.236  1.00  0.00      WT1  O
+ATOM   5602  H1  TIP3W3351      -3.536  24.865  17.975  1.00  0.00      WT1  H
+ATOM   5603  H2  TIP3W3351      -3.614  23.778  18.930  1.00  0.00      WT1  H
+ATOM   5604  OH2 TIP3W3353       1.134   4.791  18.144  1.00  0.00      WT1  O
+ATOM   5605  H1  TIP3W3353       1.216   4.460  17.247  1.00  0.00      WT1  H
+ATOM   5606  H2  TIP3W3353       1.355   4.031  18.741  1.00  0.00      WT1  H
+ATOM   5607  OH2 TIP3W3354       6.133  -9.362  10.997  1.00  0.00      WT1  O
+ATOM   5608  H1  TIP3W3354       6.435  -9.031  11.838  1.00  0.00      WT1  H
+ATOM   5609  H2  TIP3W3354       5.507  -8.598  10.747  1.00  0.00      WT1  H
+ATOM   5610  OH2 TIP3W3355       4.998   5.866  10.134  1.00  0.00      WT1  O
+ATOM   5611  H1  TIP3W3355       5.596   5.188  10.441  1.00  0.00      WT1  H
+ATOM   5612  H2  TIP3W3355       4.956   6.532  10.896  1.00  0.00      WT1  H
+ATOM   5613  OH2 TIP3W3360      -8.882   1.814 -21.858  1.00  0.00      WT1  O
+ATOM   5614  H1  TIP3W3360      -9.787   1.492 -21.788  1.00  0.00      WT1  H
+ATOM   5615  H2  TIP3W3360      -9.021   2.638 -22.196  1.00  0.00      WT1  H
+ATOM   5616  OH2 TIP3W3361      14.352  -0.019 -15.983  1.00  0.00      WT1  O
+ATOM   5617  H1  TIP3W3361      13.765  -0.035 -16.702  1.00  0.00      WT1  H
+ATOM   5618  H2  TIP3W3361      13.794  -0.448 -15.248  1.00  0.00      WT1  H
+ATOM   5619  OH2 TIP3W3362      13.006   6.989  -8.944  1.00  0.00      WT1  O
+ATOM   5620  H1  TIP3W3362      13.135   6.324  -8.260  1.00  0.00      WT1  H
+ATOM   5621  H2  TIP3W3362      12.022   7.069  -9.016  1.00  0.00      WT1  H
+ATOM   5622  OH2 TIP3W3363      10.355  14.978 -12.680  1.00  0.00      WT1  O
+ATOM   5623  H1  TIP3W3363       9.381  15.151 -12.618  1.00  0.00      WT1  H
+ATOM   5624  H2  TIP3W3363      10.498  14.502 -11.862  1.00  0.00      WT1  H
+ATOM   5625  OH2 TIP3W3364       1.898   4.005 -10.243  1.00  0.00      WT1  O
+ATOM   5626  H1  TIP3W3364       1.899   4.064 -11.220  1.00  0.00      WT1  H
+ATOM   5627  H2  TIP3W3364       1.572   3.124 -10.126  1.00  0.00      WT1  H
+ATOM   5628  OH2 TIP3W3366      15.216  11.455  -9.288  1.00  0.00      WT1  O
+ATOM   5629  H1  TIP3W3366      15.959  11.794  -9.771  1.00  0.00      WT1  H
+ATOM   5630  H2  TIP3W3366      15.208  10.481  -9.533  1.00  0.00      WT1  H
+ATOM   5631  OH2 TIP3W3368     -13.385  22.354   4.195  1.00  0.00      WT1  O
+ATOM   5632  H1  TIP3W3368     -12.866  22.789   3.440  1.00  0.00      WT1  H
+ATOM   5633  H2  TIP3W3368     -12.705  21.916   4.842  1.00  0.00      WT1  H
+ATOM   5634  OH2 TIP3W3369       8.449  -3.220  14.913  1.00  0.00      WT1  O
+ATOM   5635  H1  TIP3W3369       9.332  -3.413  14.557  1.00  0.00      WT1  H
+ATOM   5636  H2  TIP3W3369       8.246  -2.447  14.390  1.00  0.00      WT1  H
+ATOM   5637  OH2 TIP3W3370      -8.643  12.975  15.581  1.00  0.00      WT1  O
+ATOM   5638  H1  TIP3W3370      -8.584  13.880  15.226  1.00  0.00      WT1  H
+ATOM   5639  H2  TIP3W3370      -9.231  13.060  16.317  1.00  0.00      WT1  H
+ATOM   5640  OH2 TIP3W3372       2.001  14.139  21.113  1.00  0.00      WT1  O
+ATOM   5641  H1  TIP3W3372       2.666  13.670  20.569  1.00  0.00      WT1  H
+ATOM   5642  H2  TIP3W3372       1.323  13.422  21.043  1.00  0.00      WT1  H
+ATOM   5643  OH2 TIP3W3373      -8.041   6.239  19.075  1.00  0.00      WT1  O
+ATOM   5644  H1  TIP3W3373      -8.708   6.320  19.828  1.00  0.00      WT1  H
+ATOM   5645  H2  TIP3W3373      -7.656   5.338  19.147  1.00  0.00      WT1  H
+ATOM   5646  OH2 TIP3W3375      20.137  12.732  11.963  1.00  0.00      WT1  O
+ATOM   5647  H1  TIP3W3375      19.239  12.988  11.611  1.00  0.00      WT1  H
+ATOM   5648  H2  TIP3W3375      20.513  13.608  12.087  1.00  0.00      WT1  H
+ATOM   5649  OH2 TIP3W3377      -8.454  21.137  12.683  1.00  0.00      WT1  O
+ATOM   5650  H1  TIP3W3377      -8.970  21.963  12.619  1.00  0.00      WT1  H
+ATOM   5651  H2  TIP3W3377      -7.792  21.298  13.363  1.00  0.00      WT1  H
+ATOM   5652  OH2 TIP3W3381      -5.929   6.054 -16.221  1.00  0.00      WT1  O
+ATOM   5653  H1  TIP3W3381      -5.238   5.476 -15.847  1.00  0.00      WT1  H
+ATOM   5654  H2  TIP3W3381      -5.453   6.832 -16.494  1.00  0.00      WT1  H
+ATOM   5655  OH2 TIP3W3382      -6.549  -1.767 -21.766  1.00  0.00      WT1  O
+ATOM   5656  H1  TIP3W3382      -6.329  -2.665 -21.670  1.00  0.00      WT1  H
+ATOM   5657  H2  TIP3W3382      -6.695  -1.545 -20.807  1.00  0.00      WT1  H
+ATOM   5658  OH2 TIP3W3383      -3.226  30.075 -10.840  1.00  0.00      WT1  O
+ATOM   5659  H1  TIP3W3383      -3.276  30.359  -9.883  1.00  0.00      WT1  H
+ATOM   5660  H2  TIP3W3383      -3.687  30.692 -11.361  1.00  0.00      WT1  H
+ATOM   5661  OH2 TIP3W3384       0.690  19.130 -21.419  1.00  0.00      WT1  O
+ATOM   5662  H1  TIP3W3384       0.328  19.993 -21.363  1.00  0.00      WT1  H
+ATOM   5663  H2  TIP3W3384       1.523  19.138 -20.911  1.00  0.00      WT1  H
+ATOM   5664  OH2 TIP3W3386     -10.026   4.507  -4.676  1.00  0.00      WT1  O
+ATOM   5665  H1  TIP3W3386     -10.275   4.434  -3.734  1.00  0.00      WT1  H
+ATOM   5666  H2  TIP3W3386      -9.414   3.809  -4.850  1.00  0.00      WT1  H
+ATOM   5667  OH2 TIP3W3388      -3.514  16.211  -8.566  1.00  0.00      WT1  O
+ATOM   5668  H1  TIP3W3388      -2.588  16.057  -8.840  1.00  0.00      WT1  H
+ATOM   5669  H2  TIP3W3388      -3.862  15.425  -8.134  1.00  0.00      WT1  H
+ATOM   5670  OH2 TIP3W3389     -12.089  21.018  -5.300  1.00  0.00      WT1  O
+ATOM   5671  H1  TIP3W3389     -11.819  20.104  -5.566  1.00  0.00      WT1  H
+ATOM   5672  H2  TIP3W3389     -12.854  21.267  -5.871  1.00  0.00      WT1  H
+ATOM   5673  OH2 TIP3W3391       0.149  17.942  10.760  1.00  0.00      WT1  O
+ATOM   5674  H1  TIP3W3391      -0.676  18.119  11.252  1.00  0.00      WT1  H
+ATOM   5675  H2  TIP3W3391       0.719  17.608  11.498  1.00  0.00      WT1  H
+ATOM   5676  OH2 TIP3W3392      -2.634  12.417  18.089  1.00  0.00      WT1  O
+ATOM   5677  H1  TIP3W3392      -2.165  11.591  17.685  1.00  0.00      WT1  H
+ATOM   5678  H2  TIP3W3392      -3.396  12.620  17.510  1.00  0.00      WT1  H
+ATOM   5679  OH2 TIP3W3393      -8.848  12.229  21.086  1.00  0.00      WT1  O
+ATOM   5680  H1  TIP3W3393      -8.313  12.635  21.807  1.00  0.00      WT1  H
+ATOM   5681  H2  TIP3W3393      -8.920  12.956  20.499  1.00  0.00      WT1  H
+ATOM   5682  OH2 TIP3W3396      -2.670  11.636  20.686  1.00  0.00      WT1  O
+ATOM   5683  H1  TIP3W3396      -2.510  11.793  19.699  1.00  0.00      WT1  H
+ATOM   5684  H2  TIP3W3396      -3.438  12.213  20.799  1.00  0.00      WT1  H
+ATOM   5685  OH2 TIP3W3397      14.630  13.835  14.564  1.00  0.00      WT1  O
+ATOM   5686  H1  TIP3W3397      15.457  13.526  14.208  1.00  0.00      WT1  H
+ATOM   5687  H2  TIP3W3397      14.892  14.265  15.371  1.00  0.00      WT1  H
+ATOM   5688  OH2 TIP3W3401      -6.179   8.267  18.588  1.00  0.00      WT1  O
+ATOM   5689  H1  TIP3W3401      -6.878   7.535  18.445  1.00  0.00      WT1  H
+ATOM   5690  H2  TIP3W3401      -6.670   8.879  19.048  1.00  0.00      WT1  H
+ATOM   5691  OH2 TIP3W3402       6.863   0.109 -21.748  1.00  0.00      WT1  O
+ATOM   5692  H1  TIP3W3402       6.395  -0.461 -21.112  1.00  0.00      WT1  H
+ATOM   5693  H2  TIP3W3402       6.493  -0.120 -22.557  1.00  0.00      WT1  H
+ATOM   5694  OH2 TIP3W3404       1.705  12.492 -20.471  1.00  0.00      WT1  O
+ATOM   5695  H1  TIP3W3404       1.487  12.949 -19.634  1.00  0.00      WT1  H
+ATOM   5696  H2  TIP3W3404       2.353  13.057 -20.878  1.00  0.00      WT1  H
+ATOM   5697  OH2 TIP3W3405      -0.537  24.892 -15.104  1.00  0.00      WT1  O
+ATOM   5698  H1  TIP3W3405      -1.325  25.195 -14.650  1.00  0.00      WT1  H
+ATOM   5699  H2  TIP3W3405      -0.364  25.559 -15.814  1.00  0.00      WT1  H
+ATOM   5700  OH2 TIP3W3406     -13.243   9.349  -4.605  1.00  0.00      WT1  O
+ATOM   5701  H1  TIP3W3406     -12.633   9.725  -3.970  1.00  0.00      WT1  H
+ATOM   5702  H2  TIP3W3406     -12.837   8.432  -4.670  1.00  0.00      WT1  H
+ATOM   5703  OH2 TIP3W3407       9.952   3.908 -16.398  1.00  0.00      WT1  O
+ATOM   5704  H1  TIP3W3407       9.003   3.726 -16.639  1.00  0.00      WT1  H
+ATOM   5705  H2  TIP3W3407      10.159   4.571 -17.137  1.00  0.00      WT1  H
+ATOM   5706  OH2 TIP3W3408       3.271  -3.112 -11.313  1.00  0.00      WT1  O
+ATOM   5707  H1  TIP3W3408       2.982  -2.760 -12.178  1.00  0.00      WT1  H
+ATOM   5708  H2  TIP3W3408       3.517  -4.008 -11.521  1.00  0.00      WT1  H
+ATOM   5709  OH2 TIP3W3409      11.225  12.691 -16.684  1.00  0.00      WT1  O
+ATOM   5710  H1  TIP3W3409      11.241  11.764 -16.424  1.00  0.00      WT1  H
+ATOM   5711  H2  TIP3W3409      12.016  12.784 -17.219  1.00  0.00      WT1  H
+ATOM   5712  OH2 TIP3W3410       1.783  22.661   2.543  1.00  0.00      WT1  O
+ATOM   5713  H1  TIP3W3410       1.223  23.143   1.940  1.00  0.00      WT1  H
+ATOM   5714  H2  TIP3W3410       2.638  23.058   2.259  1.00  0.00      WT1  H
+ATOM   5715  OH2 TIP3W3411      -7.985  17.266  -3.520  1.00  0.00      WT1  O
+ATOM   5716  H1  TIP3W3411      -8.814  17.818  -3.443  1.00  0.00      WT1  H
+ATOM   5717  H2  TIP3W3411      -8.131  16.904  -4.416  1.00  0.00      WT1  H
+ATOM   5718  OH2 TIP3W3412      -9.821  23.516   8.563  1.00  0.00      WT1  O
+ATOM   5719  H1  TIP3W3412      -9.767  23.261   7.593  1.00  0.00      WT1  H
+ATOM   5720  H2  TIP3W3412      -9.875  22.598   9.008  1.00  0.00      WT1  H
+ATOM   5721  OH2 TIP3W3413      -2.585   5.359  21.916  1.00  0.00      WT1  O
+ATOM   5722  H1  TIP3W3413      -3.310   6.063  22.014  1.00  0.00      WT1  H
+ATOM   5723  H2  TIP3W3413      -2.064   5.725  21.172  1.00  0.00      WT1  H
+ATOM   5724  OH2 TIP3W3414      -4.199  22.999  14.695  1.00  0.00      WT1  O
+ATOM   5725  H1  TIP3W3414      -4.178  22.937  13.706  1.00  0.00      WT1  H
+ATOM   5726  H2  TIP3W3414      -4.338  23.920  14.904  1.00  0.00      WT1  H
+ATOM   5727  OH2 TIP3W3415      -4.902   1.318  19.429  1.00  0.00      WT1  O
+ATOM   5728  H1  TIP3W3415      -4.966   1.801  20.233  1.00  0.00      WT1  H
+ATOM   5729  H2  TIP3W3415      -4.269   0.597  19.622  1.00  0.00      WT1  H
+ATOM   5730  OH2 TIP3W3417      -6.532  21.606  14.633  1.00  0.00      WT1  O
+ATOM   5731  H1  TIP3W3417      -5.598  21.914  14.848  1.00  0.00      WT1  H
+ATOM   5732  H2  TIP3W3417      -6.621  20.789  15.089  1.00  0.00      WT1  H
+ATOM   5733  OH2 TIP3W3418       6.721  11.263  22.740  1.00  0.00      WT1  O
+ATOM   5734  H1  TIP3W3418       7.054  10.452  22.304  1.00  0.00      WT1  H
+ATOM   5735  H2  TIP3W3418       7.059  12.032  22.235  1.00  0.00      WT1  H
+ATOM   5736  OH2 TIP3W3424      -1.882  16.605 -17.620  1.00  0.00      WT1  O
+ATOM   5737  H1  TIP3W3424      -1.314  17.245 -17.164  1.00  0.00      WT1  H
+ATOM   5738  H2  TIP3W3424      -2.609  16.527 -16.998  1.00  0.00      WT1  H
+ATOM   5739  OH2 TIP3W3426      -6.844 -30.582 -13.420  1.00  0.00      WT1  O
+ATOM   5740  H1  TIP3W3426      -5.887 -30.853 -13.465  1.00  0.00      WT1  H
+ATOM   5741  H2  TIP3W3426      -7.337 -31.233 -12.823  1.00  0.00      WT1  H
+ATOM   5742  OH2 TIP3W3427      -9.246   8.871  -9.483  1.00  0.00      WT1  O
+ATOM   5743  H1  TIP3W3427      -9.860   8.869 -10.216  1.00  0.00      WT1  H
+ATOM   5744  H2  TIP3W3427      -8.384   9.053  -9.941  1.00  0.00      WT1  H
+ATOM   5745  OH2 TIP3W3428       8.395  12.334 -13.232  1.00  0.00      WT1  O
+ATOM   5746  H1  TIP3W3428       7.461  12.353 -13.421  1.00  0.00      WT1  H
+ATOM   5747  H2  TIP3W3428       8.723  11.579 -13.739  1.00  0.00      WT1  H
+ATOM   5748  OH2 TIP3W3429       9.588   5.902 -18.315  1.00  0.00      WT1  O
+ATOM   5749  H1  TIP3W3429       9.366   6.700 -18.826  1.00  0.00      WT1  H
+ATOM   5750  H2  TIP3W3429       9.440   6.234 -17.397  1.00  0.00      WT1  H
+ATOM   5751  OH2 TIP3W3431      11.042  18.635  -4.239  1.00  0.00      WT1  O
+ATOM   5752  H1  TIP3W3431      11.234  19.574  -4.506  1.00  0.00      WT1  H
+ATOM   5753  H2  TIP3W3431      11.544  18.560  -3.426  1.00  0.00      WT1  H
+ATOM   5754  OH2 TIP3W3432      -5.582  23.819   8.096  1.00  0.00      WT1  O
+ATOM   5755  H1  TIP3W3432      -6.150  24.535   7.731  1.00  0.00      WT1  H
+ATOM   5756  H2  TIP3W3432      -6.134  23.065   8.128  1.00  0.00      WT1  H
+ATOM   5757  OH2 TIP3W3433     -10.246  23.307  15.101  1.00  0.00      WT1  O
+ATOM   5758  H1  TIP3W3433     -10.570  23.608  15.988  1.00  0.00      WT1  H
+ATOM   5759  H2  TIP3W3433      -9.417  23.818  14.930  1.00  0.00      WT1  H
+ATOM   5760  OH2 TIP3W3434       1.050 -30.288  10.056  1.00  0.00      WT1  O
+ATOM   5761  H1  TIP3W3434       1.134 -30.862  10.833  1.00  0.00      WT1  H
+ATOM   5762  H2  TIP3W3434       0.159 -30.004  10.058  1.00  0.00      WT1  H
+ATOM   5763  OH2 TIP3W3435       0.021  31.510   5.808  1.00  0.00      WT1  O
+ATOM   5764  H1  TIP3W3435       0.128  30.578   5.657  1.00  0.00      WT1  H
+ATOM   5765  H2  TIP3W3435       0.832  31.834   6.271  1.00  0.00      WT1  H
+ATOM   5766  OH2 TIP3W3437     -16.430  16.101  13.939  1.00  0.00      WT1  O
+ATOM   5767  H1  TIP3W3437     -15.838  16.864  13.755  1.00  0.00      WT1  H
+ATOM   5768  H2  TIP3W3437     -16.137  15.421  13.280  1.00  0.00      WT1  H
+ATOM   5769  OH2 TIP3W3439     -10.654  18.067  21.423  1.00  0.00      WT1  O
+ATOM   5770  H1  TIP3W3439     -11.289  17.329  21.245  1.00  0.00      WT1  H
+ATOM   5771  H2  TIP3W3439     -11.247  18.841  21.299  1.00  0.00      WT1  H
+ATOM   5772  OH2 TIP3W3442      -6.016 -19.284 -21.238  1.00  0.00      WT1  O
+ATOM   5773  H1  TIP3W3442      -5.106 -19.386 -21.646  1.00  0.00      WT1  H
+ATOM   5774  H2  TIP3W3442      -6.304 -18.311 -21.532  1.00  0.00      WT1  H
+ATOM   5775  OH2 TIP3W3444      -9.819  24.697 -18.744  1.00  0.00      WT1  O
+ATOM   5776  H1  TIP3W3444     -10.317  24.074 -18.185  1.00  0.00      WT1  H
+ATOM   5777  H2  TIP3W3444     -10.521  25.060 -19.324  1.00  0.00      WT1  H
+ATOM   5778  OH2 TIP3W3445      12.614  14.027 -22.142  1.00  0.00      WT1  O
+ATOM   5779  H1  TIP3W3445      12.235  14.577 -22.817  1.00  0.00      WT1  H
+ATOM   5780  H2  TIP3W3445      11.900  13.979 -21.494  1.00  0.00      WT1  H
+ATOM   5781  OH2 TIP3W3446       2.643  24.201 -21.271  1.00  0.00      WT1  O
+ATOM   5782  H1  TIP3W3446       2.970  23.408 -21.756  1.00  0.00      WT1  H
+ATOM   5783  H2  TIP3W3446       3.277  24.232 -20.470  1.00  0.00      WT1  H
+ATOM   5784  OH2 TIP3W3447     -11.270 -30.134 -15.238  1.00  0.00      WT1  O
+ATOM   5785  H1  TIP3W3447     -11.195 -31.049 -15.043  1.00  0.00      WT1  H
+ATOM   5786  H2  TIP3W3447     -12.163 -29.928 -15.013  1.00  0.00      WT1  H
+ATOM   5787  OH2 TIP3W3448       4.370  14.014   2.180  1.00  0.00      WT1  O
+ATOM   5788  H1  TIP3W3448       4.330  13.119   2.560  1.00  0.00      WT1  H
+ATOM   5789  H2  TIP3W3448       3.617  14.037   1.589  1.00  0.00      WT1  H
+ATOM   5790  OH2 TIP3W3449      -7.835  17.168  -7.198  1.00  0.00      WT1  O
+ATOM   5791  H1  TIP3W3449      -7.285  16.424  -6.970  1.00  0.00      WT1  H
+ATOM   5792  H2  TIP3W3449      -7.305  17.645  -7.931  1.00  0.00      WT1  H
+ATOM   5793  OH2 TIP3W3450       0.708  10.055 -18.078  1.00  0.00      WT1  O
+ATOM   5794  H1  TIP3W3450       0.402   9.949 -17.185  1.00  0.00      WT1  H
+ATOM   5795  H2  TIP3W3450      -0.036   9.740 -18.631  1.00  0.00      WT1  H
+ATOM   5796  OH2 TIP3W3451     -13.633  25.004   1.846  1.00  0.00      WT1  O
+ATOM   5797  H1  TIP3W3451     -13.500  25.262   2.749  1.00  0.00      WT1  H
+ATOM   5798  H2  TIP3W3451     -13.044  24.246   1.772  1.00  0.00      WT1  H
+ATOM   5799  OH2 TIP3W3452      -6.001  22.617  -0.447  1.00  0.00      WT1  O
+ATOM   5800  H1  TIP3W3452      -6.255  23.298   0.173  1.00  0.00      WT1  H
+ATOM   5801  H2  TIP3W3452      -6.550  22.963  -1.195  1.00  0.00      WT1  H
+ATOM   5802  OH2 TIP3W3453       7.808  14.749   6.540  1.00  0.00      WT1  O
+ATOM   5803  H1  TIP3W3453       8.087  14.203   5.776  1.00  0.00      WT1  H
+ATOM   5804  H2  TIP3W3453       8.360  14.428   7.281  1.00  0.00      WT1  H
+ATOM   5805  OH2 TIP3W3454       7.452  18.431  13.360  1.00  0.00      WT1  O
+ATOM   5806  H1  TIP3W3454       6.795  18.118  13.982  1.00  0.00      WT1  H
+ATOM   5807  H2  TIP3W3454       6.914  18.688  12.575  1.00  0.00      WT1  H
+ATOM   5808  OH2 TIP3W3455      -1.070  15.117  10.137  1.00  0.00      WT1  O
+ATOM   5809  H1  TIP3W3455      -0.440  14.388  10.025  1.00  0.00      WT1  H
+ATOM   5810  H2  TIP3W3455      -0.437  15.849  10.213  1.00  0.00      WT1  H
+ATOM   5811  OH2 TIP3W3456      -2.569  18.006   4.737  1.00  0.00      WT1  O
+ATOM   5812  H1  TIP3W3456      -2.297  18.085   3.807  1.00  0.00      WT1  H
+ATOM   5813  H2  TIP3W3456      -3.095  17.173   4.784  1.00  0.00      WT1  H
+ATOM   5814  OH2 TIP3W3460       7.046  28.696   9.950  1.00  0.00      WT1  O
+ATOM   5815  H1  TIP3W3460       6.400  29.451  10.111  1.00  0.00      WT1  H
+ATOM   5816  H2  TIP3W3460       6.367  28.044   9.846  1.00  0.00      WT1  H
+ATOM   5817  OH2 TIP3W3461      -6.365  17.522  18.127  1.00  0.00      WT1  O
+ATOM   5818  H1  TIP3W3461      -7.110  18.077  18.588  1.00  0.00      WT1  H
+ATOM   5819  H2  TIP3W3461      -6.483  16.664  18.553  1.00  0.00      WT1  H
+ATOM   5820  OH2 TIP3W3462      -1.179  13.782  12.454  1.00  0.00      WT1  O
+ATOM   5821  H1  TIP3W3462      -1.163  12.878  12.886  1.00  0.00      WT1  H
+ATOM   5822  H2  TIP3W3462      -1.534  13.678  11.547  1.00  0.00      WT1  H
+ATOM   5823  OH2 TIP3W3465       5.276  22.177 -19.515  1.00  0.00      WT1  O
+ATOM   5824  H1  TIP3W3465       6.056  22.612 -19.123  1.00  0.00      WT1  H
+ATOM   5825  H2  TIP3W3465       5.586  21.272 -19.711  1.00  0.00      WT1  H
+ATOM   5826  OH2 TIP3W3466       3.197  17.950 -17.650  1.00  0.00      WT1  O
+ATOM   5827  H1  TIP3W3466       3.326  17.523 -18.536  1.00  0.00      WT1  H
+ATOM   5828  H2  TIP3W3466       2.244  17.762 -17.476  1.00  0.00      WT1  H
+ATOM   5829  OH2 TIP3W3467      -6.721  14.395 -14.011  1.00  0.00      WT1  O
+ATOM   5830  H1  TIP3W3467      -6.921  13.763 -13.333  1.00  0.00      WT1  H
+ATOM   5831  H2  TIP3W3467      -6.314  15.051 -13.461  1.00  0.00      WT1  H
+ATOM   5832  OH2 TIP3W3469      -0.840  21.639   0.471  1.00  0.00      WT1  O
+ATOM   5833  H1  TIP3W3469      -1.786  21.728   0.106  1.00  0.00      WT1  H
+ATOM   5834  H2  TIP3W3469      -0.309  21.298  -0.244  1.00  0.00      WT1  H
+ATOM   5835  OH2 TIP3W3470       6.775  13.434 -10.786  1.00  0.00      WT1  O
+ATOM   5836  H1  TIP3W3470       7.481  13.666 -11.406  1.00  0.00      WT1  H
+ATOM   5837  H2  TIP3W3470       7.021  12.592 -10.473  1.00  0.00      WT1  H
+ATOM   5838  OH2 TIP3W3471       7.621  21.418  -7.087  1.00  0.00      WT1  O
+ATOM   5839  H1  TIP3W3471       8.284  21.922  -6.539  1.00  0.00      WT1  H
+ATOM   5840  H2  TIP3W3471       8.157  20.764  -7.527  1.00  0.00      WT1  H
+ATOM   5841  OH2 TIP3W3472       5.162  26.129  -3.097  1.00  0.00      WT1  O
+ATOM   5842  H1  TIP3W3472       5.952  26.611  -2.861  1.00  0.00      WT1  H
+ATOM   5843  H2  TIP3W3472       4.468  26.836  -3.019  1.00  0.00      WT1  H
+ATOM   5844  OH2 TIP3W3473     -14.413   9.372  -7.376  1.00  0.00      WT1  O
+ATOM   5845  H1  TIP3W3473     -13.926   9.561  -6.550  1.00  0.00      WT1  H
+ATOM   5846  H2  TIP3W3473     -14.995  10.049  -7.376  1.00  0.00      WT1  H
+ATOM   5847  OH2 TIP3W3474       5.076 -31.001   8.162  1.00  0.00      WT1  O
+ATOM   5848  H1  TIP3W3474       5.570 -30.856   7.311  1.00  0.00      WT1  H
+ATOM   5849  H2  TIP3W3474       5.813 -30.875   8.826  1.00  0.00      WT1  H
+ATOM   5850  OH2 TIP3W3475       8.574  26.308   7.196  1.00  0.00      WT1  O
+ATOM   5851  H1  TIP3W3475       8.572  25.510   6.608  1.00  0.00      WT1  H
+ATOM   5852  H2  TIP3W3475       8.561  25.907   8.073  1.00  0.00      WT1  H
+ATOM   5853  OH2 TIP3W3476       8.351 -31.868   0.064  1.00  0.00      WT1  O
+ATOM   5854  H1  TIP3W3476       8.975 -31.327  -0.354  1.00  0.00      WT1  H
+ATOM   5855  H2  TIP3W3476       8.160 -31.418   0.913  1.00  0.00      WT1  H
+ATOM   5856  OH2 TIP3W3478      -3.945  21.461  17.619  1.00  0.00      WT1  O
+ATOM   5857  H1  TIP3W3478      -3.539  22.315  17.698  1.00  0.00      WT1  H
+ATOM   5858  H2  TIP3W3478      -3.542  21.004  16.845  1.00  0.00      WT1  H
+ATOM   5859  OH2 TIP3W3479       6.401  19.548  16.192  1.00  0.00      WT1  O
+ATOM   5860  H1  TIP3W3479       7.078  20.307  16.061  1.00  0.00      WT1  H
+ATOM   5861  H2  TIP3W3479       5.542  19.979  16.481  1.00  0.00      WT1  H
+ATOM   5862  OH2 TIP3W3484       4.343 -29.465 -11.643  1.00  0.00      WT1  O
+ATOM   5863  H1  TIP3W3484       4.884 -30.076 -12.149  1.00  0.00      WT1  H
+ATOM   5864  H2  TIP3W3484       3.664 -30.039 -11.242  1.00  0.00      WT1  H
+ATOM   5865  OH2 TIP3W3486      -1.114  23.929 -19.250  1.00  0.00      WT1  O
+ATOM   5866  H1  TIP3W3486      -1.010  24.617 -18.646  1.00  0.00      WT1  H
+ATOM   5867  H2  TIP3W3486      -1.202  24.497 -20.062  1.00  0.00      WT1  H
+ATOM   5868  OH2 TIP3W3488       4.483  23.180 -15.951  1.00  0.00      WT1  O
+ATOM   5869  H1  TIP3W3488       3.554  23.229 -15.711  1.00  0.00      WT1  H
+ATOM   5870  H2  TIP3W3488       4.469  22.640 -16.759  1.00  0.00      WT1  H
+ATOM   5871  OH2 TIP3W3489       7.994  17.929  -6.681  1.00  0.00      WT1  O
+ATOM   5872  H1  TIP3W3489       7.421  18.539  -7.044  1.00  0.00      WT1  H
+ATOM   5873  H2  TIP3W3489       8.837  18.211  -7.015  1.00  0.00      WT1  H
+ATOM   5874  OH2 TIP3W3490       0.652  29.287 -18.939  1.00  0.00      WT1  O
+ATOM   5875  H1  TIP3W3490       1.422  29.462 -19.530  1.00  0.00      WT1  H
+ATOM   5876  H2  TIP3W3490       1.070  29.073 -18.060  1.00  0.00      WT1  H
+ATOM   5877  OH2 TIP3W3491     -14.264  29.599  -0.935  1.00  0.00      WT1  O
+ATOM   5878  H1  TIP3W3491     -14.519  29.016  -0.279  1.00  0.00      WT1  H
+ATOM   5879  H2  TIP3W3491     -14.978  29.428  -1.524  1.00  0.00      WT1  H
+ATOM   5880  OH2 TIP3W3492      19.976  25.324 -20.513  1.00  0.00      WT1  O
+ATOM   5881  H1  TIP3W3492      19.101  25.141 -20.082  1.00  0.00      WT1  H
+ATOM   5882  H2  TIP3W3492      20.362  24.495 -20.696  1.00  0.00      WT1  H
+ATOM   5883  OH2 TIP3W3493       1.737  17.364  18.938  1.00  0.00      WT1  O
+ATOM   5884  H1  TIP3W3493       1.127  17.132  18.221  1.00  0.00      WT1  H
+ATOM   5885  H2  TIP3W3493       1.129  17.556  19.717  1.00  0.00      WT1  H
+ATOM   5886  OH2 TIP3W3494      -7.321  23.137  -4.754  1.00  0.00      WT1  O
+ATOM   5887  H1  TIP3W3494      -8.225  22.743  -4.804  1.00  0.00      WT1  H
+ATOM   5888  H2  TIP3W3494      -7.073  23.181  -5.720  1.00  0.00      WT1  H
+ATOM   5889  OH2 TIP3W3495       0.185  20.180  -1.968  1.00  0.00      WT1  O
+ATOM   5890  H1  TIP3W3495       0.745  19.370  -1.869  1.00  0.00      WT1  H
+ATOM   5891  H2  TIP3W3495       0.682  20.648  -2.670  1.00  0.00      WT1  H
+ATOM   5892  OH2 TIP3W3496      -3.951 -26.967  14.290  1.00  0.00      WT1  O
+ATOM   5893  H1  TIP3W3496      -3.285 -26.266  14.183  1.00  0.00      WT1  H
+ATOM   5894  H2  TIP3W3496      -4.652 -26.629  13.752  1.00  0.00      WT1  H
+ATOM   5895  OH2 TIP3W3497      -9.670 -29.369  21.734  1.00  0.00      WT1  O
+ATOM   5896  H1  TIP3W3497     -10.243 -29.197  20.968  1.00  0.00      WT1  H
+ATOM   5897  H2  TIP3W3497     -10.288 -29.887  22.265  1.00  0.00      WT1  H
+ATOM   5898  OH2 TIP3W3498       5.398  24.911  14.482  1.00  0.00      WT1  O
+ATOM   5899  H1  TIP3W3498       5.859  25.157  13.617  1.00  0.00      WT1  H
+ATOM   5900  H2  TIP3W3498       4.941  25.684  14.726  1.00  0.00      WT1  H
+ATOM   5901  OH2 TIP3W3499       7.220  26.571  16.276  1.00  0.00      WT1  O
+ATOM   5902  H1  TIP3W3499       6.794  25.684  16.187  1.00  0.00      WT1  H
+ATOM   5903  H2  TIP3W3499       6.760  26.976  17.074  1.00  0.00      WT1  H
+ATOM   5904  OH2 TIP3W3500      -5.028  27.590  19.366  1.00  0.00      WT1  O
+ATOM   5905  H1  TIP3W3500      -4.119  27.752  19.123  1.00  0.00      WT1  H
+ATOM   5906  H2  TIP3W3500      -5.186  26.833  18.904  1.00  0.00      WT1  H
+ATOM   5907  OH2 TIP3W3502      -9.054  29.821  15.753  1.00  0.00      WT1  O
+ATOM   5908  H1  TIP3W3502      -8.435  29.778  16.514  1.00  0.00      WT1  H
+ATOM   5909  H2  TIP3W3502      -9.621  30.535  16.051  1.00  0.00      WT1  H
+ATOM   5910  OH2 TIP3W3503       1.205  22.867  15.673  1.00  0.00      WT1  O
+ATOM   5911  H1  TIP3W3503       0.495  23.020  15.118  1.00  0.00      WT1  H
+ATOM   5912  H2  TIP3W3503       1.989  23.039  15.150  1.00  0.00      WT1  H
+ATOM   5913  OH2 TIP3W3504       1.198 -29.397  20.485  1.00  0.00      WT1  O
+ATOM   5914  H1  TIP3W3504       0.369 -29.858  20.514  1.00  0.00      WT1  H
+ATOM   5915  H2  TIP3W3504       1.151 -28.936  19.627  1.00  0.00      WT1  H
+ATOM   5916  OH2 TIP3W3508      -5.061  28.355 -13.927  1.00  0.00      WT1  O
+ATOM   5917  H1  TIP3W3508      -5.904  28.813 -13.910  1.00  0.00      WT1  H
+ATOM   5918  H2  TIP3W3508      -4.832  28.246 -13.044  1.00  0.00      WT1  H
+ATOM   5919  OH2 TIP3W3510       3.035  29.797  -5.853  1.00  0.00      WT1  O
+ATOM   5920  H1  TIP3W3510       3.370  30.518  -5.274  1.00  0.00      WT1  H
+ATOM   5921  H2  TIP3W3510       2.090  29.710  -5.630  1.00  0.00      WT1  H
+ATOM   5922  OH2 TIP3W3511      12.444 -22.360 -22.220  1.00  0.00      WT1  O
+ATOM   5923  H1  TIP3W3511      12.626 -22.289 -21.274  1.00  0.00      WT1  H
+ATOM   5924  H2  TIP3W3511      11.513 -22.617 -22.247  1.00  0.00      WT1  H
+ATOM   5925  OH2 TIP3W3512      15.937  22.370 -15.263  1.00  0.00      WT1  O
+ATOM   5926  H1  TIP3W3512      14.993  22.491 -15.492  1.00  0.00      WT1  H
+ATOM   5927  H2  TIP3W3512      15.884  22.199 -14.315  1.00  0.00      WT1  H
+ATOM   5928  OH2 TIP3W3513       8.534 -19.838  -4.186  1.00  0.00      WT1  O
+ATOM   5929  H1  TIP3W3513       8.469 -19.346  -3.298  1.00  0.00      WT1  H
+ATOM   5930  H2  TIP3W3513       9.260 -19.420  -4.662  1.00  0.00      WT1  H
+ATOM   5931  OH2 TIP3W3515      -6.857  24.661   1.021  1.00  0.00      WT1  O
+ATOM   5932  H1  TIP3W3515      -6.375  24.211   1.765  1.00  0.00      WT1  H
+ATOM   5933  H2  TIP3W3515      -6.814  25.580   1.173  1.00  0.00      WT1  H
+ATOM   5934  OH2 TIP3W3516      -2.357  23.672 -10.005  1.00  0.00      WT1  O
+ATOM   5935  H1  TIP3W3516      -2.282  22.916 -10.575  1.00  0.00      WT1  H
+ATOM   5936  H2  TIP3W3516      -1.661  24.206 -10.294  1.00  0.00      WT1  H
+ATOM   5937  OH2 TIP3W3517      -4.598 -31.816  17.845  1.00  0.00      WT1  O
+ATOM   5938  H1  TIP3W3517      -4.184 -31.480  17.041  1.00  0.00      WT1  H
+ATOM   5939  H2  TIP3W3517      -4.319 -31.180  18.581  1.00  0.00      WT1  H
+ATOM   5940  OH2 TIP3W3519     -13.959  28.089   7.329  1.00  0.00      WT1  O
+ATOM   5941  H1  TIP3W3519     -13.139  28.235   7.923  1.00  0.00      WT1  H
+ATOM   5942  H2  TIP3W3519     -14.395  28.942   7.313  1.00  0.00      WT1  H
+ATOM   5943  OH2 TIP3W3520     -12.774  23.120  11.813  1.00  0.00      WT1  O
+ATOM   5944  H1  TIP3W3520     -13.637  23.261  11.480  1.00  0.00      WT1  H
+ATOM   5945  H2  TIP3W3520     -12.812  22.180  12.184  1.00  0.00      WT1  H
+ATOM   5946  OH2 TIP3W3526      -1.989 -17.775 -22.132  1.00  0.00      WT1  O
+ATOM   5947  H1  TIP3W3526      -1.065 -17.610 -21.780  1.00  0.00      WT1  H
+ATOM   5948  H2  TIP3W3526      -2.439 -18.317 -21.474  1.00  0.00      WT1  H
+ATOM   5949  OH2 TIP3W3527      -4.248 -21.437 -13.075  1.00  0.00      WT1  O
+ATOM   5950  H1  TIP3W3527      -3.498 -21.844 -12.662  1.00  0.00      WT1  H
+ATOM   5951  H2  TIP3W3527      -4.275 -21.816 -13.977  1.00  0.00      WT1  H
+ATOM   5952  OH2 TIP3W3530       2.305  25.691 -16.540  1.00  0.00      WT1  O
+ATOM   5953  H1  TIP3W3530       2.222  24.772 -16.191  1.00  0.00      WT1  H
+ATOM   5954  H2  TIP3W3530       1.384  25.886 -16.919  1.00  0.00      WT1  H
+ATOM   5955  OH2 TIP3W3532       6.166  21.407   1.173  1.00  0.00      WT1  O
+ATOM   5956  H1  TIP3W3532       7.023  21.045   1.017  1.00  0.00      WT1  H
+ATOM   5957  H2  TIP3W3532       6.301  22.376   1.018  1.00  0.00      WT1  H
+ATOM   5958  OH2 TIP3W3533      14.269 -28.957 -19.126  1.00  0.00      WT1  O
+ATOM   5959  H1  TIP3W3533      13.791 -29.534 -19.690  1.00  0.00      WT1  H
+ATOM   5960  H2  TIP3W3533      14.871 -28.559 -19.804  1.00  0.00      WT1  H
+ATOM   5961  OH2 TIP3W3534      -0.922 -20.607 -10.407  1.00  0.00      WT1  O
+ATOM   5962  H1  TIP3W3534      -1.142 -19.883 -10.975  1.00  0.00      WT1  H
+ATOM   5963  H2  TIP3W3534      -0.050 -20.875 -10.722  1.00  0.00      WT1  H
+ATOM   5964  OH2 TIP3W3535      -0.764  22.146  -6.374  1.00  0.00      WT1  O
+ATOM   5965  H1  TIP3W3535      -0.682  23.075  -6.700  1.00  0.00      WT1  H
+ATOM   5966  H2  TIP3W3535      -0.828  22.389  -5.417  1.00  0.00      WT1  H
+ATOM   5967  OH2 TIP3W3536       7.512  31.443 -11.312  1.00  0.00      WT1  O
+ATOM   5968  H1  TIP3W3536       6.691  31.467 -10.804  1.00  0.00      WT1  H
+ATOM   5969  H2  TIP3W3536       7.288  31.157 -12.161  1.00  0.00      WT1  H
+ATOM   5970  OH2 TIP3W3537      -8.758 -22.285  10.737  1.00  0.00      WT1  O
+ATOM   5971  H1  TIP3W3537      -8.926 -21.520  11.254  1.00  0.00      WT1  H
+ATOM   5972  H2  TIP3W3537      -9.141 -22.025   9.910  1.00  0.00      WT1  H
+ATOM   5973  OH2 TIP3W3538      -0.305  25.044  12.457  1.00  0.00      WT1  O
+ATOM   5974  H1  TIP3W3538      -0.690  25.734  11.867  1.00  0.00      WT1  H
+ATOM   5975  H2  TIP3W3538      -0.515  24.183  12.048  1.00  0.00      WT1  H
+ATOM   5976  OH2 TIP3W3539       6.280  26.442  -0.116  1.00  0.00      WT1  O
+ATOM   5977  H1  TIP3W3539       5.306  26.183  -0.409  1.00  0.00      WT1  H
+ATOM   5978  H2  TIP3W3539       6.700  25.571   0.185  1.00  0.00      WT1  H
+ATOM   5979  OH2 TIP3W3540      17.628  30.864   4.792  1.00  0.00      WT1  O
+ATOM   5980  H1  TIP3W3540      17.026  30.089   4.815  1.00  0.00      WT1  H
+ATOM   5981  H2  TIP3W3540      18.273  30.685   5.486  1.00  0.00      WT1  H
+ATOM   5982  OH2 TIP3W3541       2.228  26.233  19.477  1.00  0.00      WT1  O
+ATOM   5983  H1  TIP3W3541       2.111  25.788  20.345  1.00  0.00      WT1  H
+ATOM   5984  H2  TIP3W3541       2.723  27.024  19.611  1.00  0.00      WT1  H
+ATOM   5985  OH2 TIP3W3542      -1.947  30.150  11.299  1.00  0.00      WT1  O
+ATOM   5986  H1  TIP3W3542      -2.487  29.533  10.750  1.00  0.00      WT1  H
+ATOM   5987  H2  TIP3W3542      -2.023  29.643  12.161  1.00  0.00      WT1  H
+ATOM   5988  OH2 TIP3W3545     -12.179 -25.758 -14.306  1.00  0.00      WT1  O
+ATOM   5989  H1  TIP3W3545     -12.776 -25.192 -13.808  1.00  0.00      WT1  H
+ATOM   5990  H2  TIP3W3545     -11.509 -25.990 -13.647  1.00  0.00      WT1  H
+ATOM   5991  OH2 TIP3W3548      -4.769 -19.647 -15.772  1.00  0.00      WT1  O
+ATOM   5992  H1  TIP3W3548      -4.480 -19.747 -14.806  1.00  0.00      WT1  H
+ATOM   5993  H2  TIP3W3548      -5.426 -18.924 -15.747  1.00  0.00      WT1  H
+ATOM   5994  OH2 TIP3W3549     -11.398  25.027  -6.829  1.00  0.00      WT1  O
+ATOM   5995  H1  TIP3W3549     -10.860  25.840  -6.807  1.00  0.00      WT1  H
+ATOM   5996  H2  TIP3W3549     -11.513  24.883  -5.860  1.00  0.00      WT1  H
+ATOM   5997  OH2 TIP3W3550       1.283  23.266 -11.982  1.00  0.00      WT1  O
+ATOM   5998  H1  TIP3W3550       1.793  23.001 -11.230  1.00  0.00      WT1  H
+ATOM   5999  H2  TIP3W3550       0.577  23.859 -11.530  1.00  0.00      WT1  H
+ATOM   6000  OH2 TIP3W3554      -3.248 -22.563 -15.670  1.00  0.00      WT1  O
+ATOM   6001  H1  TIP3W3554      -3.050 -23.196 -16.406  1.00  0.00      WT1  H
+ATOM   6002  H2  TIP3W3554      -2.360 -22.274 -15.365  1.00  0.00      WT1  H
+ATOM   6003  OH2 TIP3W3555       6.029 -27.679  -6.772  1.00  0.00      WT1  O
+ATOM   6004  H1  TIP3W3555       5.639 -28.426  -7.347  1.00  0.00      WT1  H
+ATOM   6005  H2  TIP3W3555       6.870 -27.571  -7.243  1.00  0.00      WT1  H
+ATOM   6006  OH2 TIP3W3556      -1.341 -24.291   0.774  1.00  0.00      WT1  O
+ATOM   6007  H1  TIP3W3556      -1.329 -23.867   1.609  1.00  0.00      WT1  H
+ATOM   6008  H2  TIP3W3556      -2.192 -24.735   0.674  1.00  0.00      WT1  H
+ATOM   6009  OH2 TIP3W3558       6.982 -21.883   8.121  1.00  0.00      WT1  O
+ATOM   6010  H1  TIP3W3558       7.174 -21.640   7.211  1.00  0.00      WT1  H
+ATOM   6011  H2  TIP3W3558       6.462 -22.715   8.076  1.00  0.00      WT1  H
+ATOM   6012  OH2 TIP3W3559      -3.207  31.710  -3.866  1.00  0.00      WT1  O
+ATOM   6013  H1  TIP3W3559      -4.130  32.035  -3.876  1.00  0.00      WT1  H
+ATOM   6014  H2  TIP3W3559      -3.217  30.903  -3.281  1.00  0.00      WT1  H
+ATOM   6015  OH2 TIP3W3560      -0.005 -24.830  17.712  1.00  0.00      WT1  O
+ATOM   6016  H1  TIP3W3560       0.125 -24.772  16.738  1.00  0.00      WT1  H
+ATOM   6017  H2  TIP3W3560       0.279 -25.745  17.894  1.00  0.00      WT1  H
+ATOM   6018  OH2 TIP3W3561       9.783 -27.132   6.953  1.00  0.00      WT1  O
+ATOM   6019  H1  TIP3W3561       9.346 -26.385   6.541  1.00  0.00      WT1  H
+ATOM   6020  H2  TIP3W3561      10.712 -27.030   6.645  1.00  0.00      WT1  H
+ATOM   6021  OH2 TIP3W3562       2.994 -31.577  20.724  1.00  0.00      WT1  O
+ATOM   6022  H1  TIP3W3562       2.319 -30.824  20.718  1.00  0.00      WT1  H
+ATOM   6023  H2  TIP3W3562       2.458 -32.281  21.203  1.00  0.00      WT1  H
+ATOM   6024  OH2 TIP3W3563      11.846 -26.202  12.881  1.00  0.00      WT1  O
+ATOM   6025  H1  TIP3W3563      12.643 -26.379  12.430  1.00  0.00      WT1  H
+ATOM   6026  H2  TIP3W3563      11.948 -25.200  13.130  1.00  0.00      WT1  H
+ATOM   6027  OH2 TIP3W3565       4.981  19.707   7.720  1.00  0.00      WT1  O
+ATOM   6028  H1  TIP3W3565       4.015  19.545   7.971  1.00  0.00      WT1  H
+ATOM   6029  H2  TIP3W3565       5.339  18.898   8.224  1.00  0.00      WT1  H
+ATOM   6030  OH2 TIP3W3569       5.426 -26.841 -13.605  1.00  0.00      WT1  O
+ATOM   6031  H1  TIP3W3569       5.808 -27.719 -13.506  1.00  0.00      WT1  H
+ATOM   6032  H2  TIP3W3569       5.744 -26.559 -14.481  1.00  0.00      WT1  H
+ATOM   6033  OH2 TIP3W3570      -7.408  25.216 -16.362  1.00  0.00      WT1  O
+ATOM   6034  H1  TIP3W3570      -7.613  26.104 -16.756  1.00  0.00      WT1  H
+ATOM   6035  H2  TIP3W3570      -6.849  24.840 -17.046  1.00  0.00      WT1  H
+ATOM   6036  OH2 TIP3W3572      -6.499  27.313 -11.027  1.00  0.00      WT1  O
+ATOM   6037  H1  TIP3W3572      -6.652  26.360 -11.099  1.00  0.00      WT1  H
+ATOM   6038  H2  TIP3W3572      -5.838  27.380 -10.319  1.00  0.00      WT1  H
+ATOM   6039  OH2 TIP3W3573       2.745 -22.527 -18.815  1.00  0.00      WT1  O
+ATOM   6040  H1  TIP3W3573       2.417 -22.995 -19.642  1.00  0.00      WT1  H
+ATOM   6041  H2  TIP3W3573       2.740 -23.268 -18.150  1.00  0.00      WT1  H
+ATOM   6042  OH2 TIP3W3575      -1.894 -13.665 -11.061  1.00  0.00      WT1  O
+ATOM   6043  H1  TIP3W3575      -2.412 -13.826 -10.247  1.00  0.00      WT1  H
+ATOM   6044  H2  TIP3W3575      -1.691 -14.587 -11.339  1.00  0.00      WT1  H
+ATOM   6045  OH2 TIP3W3576       6.238 -22.829  11.083  1.00  0.00      WT1  O
+ATOM   6046  H1  TIP3W3576       6.809 -23.568  10.898  1.00  0.00      WT1  H
+ATOM   6047  H2  TIP3W3576       6.317 -22.299  10.345  1.00  0.00      WT1  H
+ATOM   6048  OH2 TIP3W3578       6.879 -26.462  17.932  1.00  0.00      WT1  O
+ATOM   6049  H1  TIP3W3578       7.836 -26.265  18.113  1.00  0.00      WT1  H
+ATOM   6050  H2  TIP3W3578       6.484 -25.621  18.213  1.00  0.00      WT1  H
+ATOM   6051  OH2 TIP3W3579       9.718 -27.382   9.600  1.00  0.00      WT1  O
+ATOM   6052  H1  TIP3W3579      10.676 -27.305   9.914  1.00  0.00      WT1  H
+ATOM   6053  H2  TIP3W3579       9.855 -27.542   8.625  1.00  0.00      WT1  H
+ATOM   6054  OH2 TIP3W3580       1.325 -15.517  13.398  1.00  0.00      WT1  O
+ATOM   6055  H1  TIP3W3580       1.496 -16.211  12.769  1.00  0.00      WT1  H
+ATOM   6056  H2  TIP3W3580       1.181 -16.092  14.141  1.00  0.00      WT1  H
+ATOM   6057  OH2 TIP3W3581       1.893  30.405  19.446  1.00  0.00      WT1  O
+ATOM   6058  H1  TIP3W3581       1.167  30.498  20.081  1.00  0.00      WT1  H
+ATOM   6059  H2  TIP3W3581       2.010  31.273  18.967  1.00  0.00      WT1  H
+ATOM   6060  OH2 TIP3W3582       9.795 -18.596   9.847  1.00  0.00      WT1  O
+ATOM   6061  H1  TIP3W3582      10.180 -17.739   9.892  1.00  0.00      WT1  H
+ATOM   6062  H2  TIP3W3582       9.627 -18.768  10.771  1.00  0.00      WT1  H
+ATOM   6063  OH2 TIP3W3583      18.390 -22.899  20.427  1.00  0.00      WT1  O
+ATOM   6064  H1  TIP3W3583      17.870 -22.212  19.830  1.00  0.00      WT1  H
+ATOM   6065  H2  TIP3W3583      18.713 -23.589  19.817  1.00  0.00      WT1  H
+ATOM   6066  OH2 TIP3W3586      -1.208 -19.383  15.260  1.00  0.00      WT1  O
+ATOM   6067  H1  TIP3W3586      -2.039 -19.578  14.787  1.00  0.00      WT1  H
+ATOM   6068  H2  TIP3W3586      -0.988 -20.189  15.720  1.00  0.00      WT1  H
+ATOM   6069  OH2 TIP3W3591      -3.980  27.763 -20.699  1.00  0.00      WT1  O
+ATOM   6070  H1  TIP3W3591      -4.815  27.535 -21.074  1.00  0.00      WT1  H
+ATOM   6071  H2  TIP3W3591      -3.546  28.319 -21.362  1.00  0.00      WT1  H
+ATOM   6072  OH2 TIP3W3592      -4.075   4.736 -14.859  1.00  0.00      WT1  O
+ATOM   6073  H1  TIP3W3592      -3.516   3.900 -15.043  1.00  0.00      WT1  H
+ATOM   6074  H2  TIP3W3592      -4.379   4.584 -13.889  1.00  0.00      WT1  H
+ATOM   6075  OH2 TIP3W3593       9.427 -19.588 -21.471  1.00  0.00      WT1  O
+ATOM   6076  H1  TIP3W3593       9.874 -18.887 -20.939  1.00  0.00      WT1  H
+ATOM   6077  H2  TIP3W3593       9.115 -20.230 -20.840  1.00  0.00      WT1  H
+ATOM   6078  OH2 TIP3W3594       3.112  31.636 -15.629  1.00  0.00      WT1  O
+ATOM   6079  H1  TIP3W3594       2.898  31.153 -14.759  1.00  0.00      WT1  H
+ATOM   6080  H2  TIP3W3594       2.982  30.944 -16.268  1.00  0.00      WT1  H
+ATOM   6081  OH2 TIP3W3595       1.413 -18.066 -11.975  1.00  0.00      WT1  O
+ATOM   6082  H1  TIP3W3595       0.692 -17.818 -12.473  1.00  0.00      WT1  H
+ATOM   6083  H2  TIP3W3595       2.003 -17.326 -12.145  1.00  0.00      WT1  H
+ATOM   6084  OH2 TIP3W3596     -15.012 -12.987 -18.477  1.00  0.00      WT1  O
+ATOM   6085  H1  TIP3W3596     -14.882 -13.072 -19.515  1.00  0.00      WT1  H
+ATOM   6086  H2  TIP3W3596     -14.616 -12.152 -18.237  1.00  0.00      WT1  H
+ATOM   6087  OH2 TIP3W3597      -3.012 -11.741 -12.477  1.00  0.00      WT1  O
+ATOM   6088  H1  TIP3W3597      -2.517 -12.505 -12.160  1.00  0.00      WT1  H
+ATOM   6089  H2  TIP3W3597      -3.759 -11.723 -11.866  1.00  0.00      WT1  H
+ATOM   6090  OH2 TIP3W3598      18.083 -18.981  11.746  1.00  0.00      WT1  O
+ATOM   6091  H1  TIP3W3598      18.157 -19.436  12.588  1.00  0.00      WT1  H
+ATOM   6092  H2  TIP3W3598      18.829 -19.357  11.268  1.00  0.00      WT1  H
+ATOM   6093  OH2 TIP3W3599       3.841 -25.666  -3.890  1.00  0.00      WT1  O
+ATOM   6094  H1  TIP3W3599       3.297 -26.242  -3.328  1.00  0.00      WT1  H
+ATOM   6095  H2  TIP3W3599       3.679 -24.809  -3.475  1.00  0.00      WT1  H
+ATOM   6096  OH2 TIP3W3601       3.747 -13.051   7.213  1.00  0.00      WT1  O
+ATOM   6097  H1  TIP3W3601       2.974 -12.596   6.718  1.00  0.00      WT1  H
+ATOM   6098  H2  TIP3W3601       3.734 -12.498   8.058  1.00  0.00      WT1  H
+ATOM   6099  OH2 TIP3W3602       6.743 -19.842  18.485  1.00  0.00      WT1  O
+ATOM   6100  H1  TIP3W3602       6.130 -20.553  18.638  1.00  0.00      WT1  H
+ATOM   6101  H2  TIP3W3602       7.501 -20.199  19.020  1.00  0.00      WT1  H
+ATOM   6102  OH2 TIP3W3603      -1.742 -21.584   4.463  1.00  0.00      WT1  O
+ATOM   6103  H1  TIP3W3603      -2.325 -22.330   4.601  1.00  0.00      WT1  H
+ATOM   6104  H2  TIP3W3603      -2.180 -20.854   4.890  1.00  0.00      WT1  H
+ATOM   6105  OH2 TIP3W3604       8.374 -17.724  14.259  1.00  0.00      WT1  O
+ATOM   6106  H1  TIP3W3604       9.159 -18.012  13.718  1.00  0.00      WT1  H
+ATOM   6107  H2  TIP3W3604       7.671 -17.547  13.587  1.00  0.00      WT1  H
+ATOM   6108  OH2 TIP3W3612       4.626 -26.856 -21.232  1.00  0.00      WT1  O
+ATOM   6109  H1  TIP3W3612       4.216 -27.287 -20.570  1.00  0.00      WT1  H
+ATOM   6110  H2  TIP3W3612       5.237 -26.291 -20.771  1.00  0.00      WT1  H
+ATOM   6111  OH2 TIP3W3614       0.545 -13.422  -9.513  1.00  0.00      WT1  O
+ATOM   6112  H1  TIP3W3614      -0.299 -13.623  -9.989  1.00  0.00      WT1  H
+ATOM   6113  H2  TIP3W3614       1.007 -14.262  -9.542  1.00  0.00      WT1  H
+ATOM   6114  OH2 TIP3W3615       1.641 -15.909  -9.544  1.00  0.00      WT1  O
+ATOM   6115  H1  TIP3W3615       1.474 -16.616  -8.978  1.00  0.00      WT1  H
+ATOM   6116  H2  TIP3W3615       2.232 -16.260 -10.215  1.00  0.00      WT1  H
+ATOM   6117  OH2 TIP3W3616      17.210 -16.293   2.848  1.00  0.00      WT1  O
+ATOM   6118  H1  TIP3W3616      17.944 -16.938   2.638  1.00  0.00      WT1  H
+ATOM   6119  H2  TIP3W3616      17.290 -15.535   2.185  1.00  0.00      WT1  H
+ATOM   6120  OH2 TIP3W3617       6.473  -1.937   2.966  1.00  0.00      WT1  O
+ATOM   6121  H1  TIP3W3617       6.457  -2.298   3.874  1.00  0.00      WT1  H
+ATOM   6122  H2  TIP3W3617       5.640  -2.314   2.598  1.00  0.00      WT1  H
+ATOM   6123  OH2 TIP3W3618     -12.136 -16.965   3.949  1.00  0.00      WT1  O
+ATOM   6124  H1  TIP3W3618     -11.948 -17.164   4.837  1.00  0.00      WT1  H
+ATOM   6125  H2  TIP3W3618     -11.962 -15.998   3.905  1.00  0.00      WT1  H
+ATOM   6126  OH2 TIP3W3619      -4.649 -27.750 -11.991  1.00  0.00      WT1  O
+ATOM   6127  H1  TIP3W3619      -4.668 -28.485 -11.315  1.00  0.00      WT1  H
+ATOM   6128  H2  TIP3W3619      -4.882 -28.234 -12.779  1.00  0.00      WT1  H
+ATOM   6129  OH2 TIP3W3620       0.872 -20.898   5.101  1.00  0.00      WT1  O
+ATOM   6130  H1  TIP3W3620       1.248 -21.531   4.482  1.00  0.00      WT1  H
+ATOM   6131  H2  TIP3W3620      -0.103 -21.088   5.089  1.00  0.00      WT1  H
+ATOM   6132  OH2 TIP3W3621       9.929 -16.201   3.279  1.00  0.00      WT1  O
+ATOM   6133  H1  TIP3W3621      10.236 -16.501   4.098  1.00  0.00      WT1  H
+ATOM   6134  H2  TIP3W3621      10.015 -15.252   3.338  1.00  0.00      WT1  H
+ATOM   6135  OH2 TIP3W3622       9.257 -31.956   7.921  1.00  0.00      WT1  O
+ATOM   6136  H1  TIP3W3622       9.444 -32.241   8.804  1.00  0.00      WT1  H
+ATOM   6137  H2  TIP3W3622      10.153 -31.702   7.573  1.00  0.00      WT1  H
+ATOM   6138  OH2 TIP3W3623       8.943 -26.194  -7.949  1.00  0.00      WT1  O
+ATOM   6139  H1  TIP3W3623       9.400 -27.056  -7.831  1.00  0.00      WT1  H
+ATOM   6140  H2  TIP3W3623       8.582 -26.294  -8.851  1.00  0.00      WT1  H
+ATOM   6141  OH2 TIP3W3625      -2.654  -1.810   7.597  1.00  0.00      WT1  O
+ATOM   6142  H1  TIP3W3625      -2.719  -2.121   8.453  1.00  0.00      WT1  H
+ATOM   6143  H2  TIP3W3625      -3.456  -2.055   7.151  1.00  0.00      WT1  H
+ATOM   6144  OH2 TIP3W3626      -2.435 -22.439   9.097  1.00  0.00      WT1  O
+ATOM   6145  H1  TIP3W3626      -1.695 -23.073   9.290  1.00  0.00      WT1  H
+ATOM   6146  H2  TIP3W3626      -1.962 -21.573   9.074  1.00  0.00      WT1  H
+ATOM   6147  OH2 TIP3W3627      -5.210 -20.507  15.585  1.00  0.00      WT1  O
+ATOM   6148  H1  TIP3W3627      -4.549 -20.596  16.304  1.00  0.00      WT1  H
+ATOM   6149  H2  TIP3W3627      -5.779 -21.251  15.719  1.00  0.00      WT1  H
+ATOM   6150  OH2 TIP3W3628      -0.883 -15.398  10.956  1.00  0.00      WT1  O
+ATOM   6151  H1  TIP3W3628      -0.539 -16.325  10.877  1.00  0.00      WT1  H
+ATOM   6152  H2  TIP3W3628      -0.243 -14.897  10.496  1.00  0.00      WT1  H
+ATOM   6153  OH2 TIP3W3633       4.924  -9.698 -13.787  1.00  0.00      WT1  O
+ATOM   6154  H1  TIP3W3633       5.594 -10.264 -13.404  1.00  0.00      WT1  H
+ATOM   6155  H2  TIP3W3633       5.462  -8.832 -13.862  1.00  0.00      WT1  H
+ATOM   6156  OH2 TIP3W3634       6.248  -2.761  -6.664  1.00  0.00      WT1  O
+ATOM   6157  H1  TIP3W3634       6.359  -3.239  -5.810  1.00  0.00      WT1  H
+ATOM   6158  H2  TIP3W3634       5.283  -2.713  -6.814  1.00  0.00      WT1  H
+ATOM   6159  OH2 TIP3W3636       8.094  -9.396 -19.647  1.00  0.00      WT1  O
+ATOM   6160  H1  TIP3W3636       8.277  -8.740 -18.974  1.00  0.00      WT1  H
+ATOM   6161  H2  TIP3W3636       7.536  -9.958 -19.054  1.00  0.00      WT1  H
+ATOM   6162  OH2 TIP3W3638       7.405  -4.286 -15.962  1.00  0.00      WT1  O
+ATOM   6163  H1  TIP3W3638       6.944  -3.686 -15.355  1.00  0.00      WT1  H
+ATOM   6164  H2  TIP3W3638       8.010  -4.719 -15.324  1.00  0.00      WT1  H
+ATOM   6165  OH2 TIP3W3641      -4.191 -16.941  -8.979  1.00  0.00      WT1  O
+ATOM   6166  H1  TIP3W3641      -3.337 -17.419  -9.128  1.00  0.00      WT1  H
+ATOM   6167  H2  TIP3W3641      -4.543 -17.307  -8.169  1.00  0.00      WT1  H
+ATOM   6168  OH2 TIP3W3642       3.641 -22.278   4.649  1.00  0.00      WT1  O
+ATOM   6169  H1  TIP3W3642       3.450 -21.387   4.467  1.00  0.00      WT1  H
+ATOM   6170  H2  TIP3W3642       4.436 -22.419   4.161  1.00  0.00      WT1  H
+ATOM   6171  OH2 TIP3W3643       3.282 -22.544   7.862  1.00  0.00      WT1  O
+ATOM   6172  H1  TIP3W3643       3.055 -21.904   7.243  1.00  0.00      WT1  H
+ATOM   6173  H2  TIP3W3643       2.849 -22.257   8.721  1.00  0.00      WT1  H
+ATOM   6174  OH2 TIP3W3644       8.470  -2.719  21.673  1.00  0.00      WT1  O
+ATOM   6175  H1  TIP3W3644       7.732  -2.497  22.219  1.00  0.00      WT1  H
+ATOM   6176  H2  TIP3W3644       8.050  -3.291  20.975  1.00  0.00      WT1  H
+ATOM   6177  OH2 TIP3W3645      14.020  -3.397  19.639  1.00  0.00      WT1  O
+ATOM   6178  H1  TIP3W3645      14.936  -3.781  19.622  1.00  0.00      WT1  H
+ATOM   6179  H2  TIP3W3645      13.349  -4.050  19.986  1.00  0.00      WT1  H
+ATOM   6180  OH2 TIP3W3646      19.090 -20.156  16.640  1.00  0.00      WT1  O
+ATOM   6181  H1  TIP3W3646      19.089 -21.104  16.651  1.00  0.00      WT1  H
+ATOM   6182  H2  TIP3W3646      20.024 -19.925  16.598  1.00  0.00      WT1  H
+ATOM   6183  OH2 TIP3W3650     -10.332 -12.731 -20.965  1.00  0.00      WT1  O
+ATOM   6184  H1  TIP3W3650      -9.908 -11.869 -20.836  1.00  0.00      WT1  H
+ATOM   6185  H2  TIP3W3650     -10.471 -12.872 -21.944  1.00  0.00      WT1  H
+ATOM   6186  OH2 TIP3W3651      -5.700  -8.558 -21.632  1.00  0.00      WT1  O
+ATOM   6187  H1  TIP3W3651      -4.860  -8.282 -22.152  1.00  0.00      WT1  H
+ATOM   6188  H2  TIP3W3651      -6.335  -7.899 -21.944  1.00  0.00      WT1  H
+ATOM   6189  OH2 TIP3W3653      -2.165 -23.896  -8.623  1.00  0.00      WT1  O
+ATOM   6190  H1  TIP3W3653      -1.864 -24.157  -7.753  1.00  0.00      WT1  H
+ATOM   6191  H2  TIP3W3653      -2.671 -23.122  -8.434  1.00  0.00      WT1  H
+ATOM   6192  OH2 TIP3W3657      10.974 -17.266  -0.235  1.00  0.00      WT1  O
+ATOM   6193  H1  TIP3W3657      11.018 -16.351   0.015  1.00  0.00      WT1  H
+ATOM   6194  H2  TIP3W3657      11.040 -17.804   0.617  1.00  0.00      WT1  H
+ATOM   6195  OH2 TIP3W3658      10.763 -14.471   0.401  1.00  0.00      WT1  O
+ATOM   6196  H1  TIP3W3658      10.822 -14.027   1.277  1.00  0.00      WT1  H
+ATOM   6197  H2  TIP3W3658      11.467 -14.004  -0.138  1.00  0.00      WT1  H
+ATOM   6198  OH2 TIP3W3659      -5.385   0.235  -8.004  1.00  0.00      WT1  O
+ATOM   6199  H1  TIP3W3659      -4.795   0.934  -8.383  1.00  0.00      WT1  H
+ATOM   6200  H2  TIP3W3659      -4.831  -0.183  -7.307  1.00  0.00      WT1  H
+ATOM   6201  OH2 TIP3W3660      -8.550 -24.677 -16.550  1.00  0.00      WT1  O
+ATOM   6202  H1  TIP3W3660      -8.228 -25.269 -15.848  1.00  0.00      WT1  H
+ATOM   6203  H2  TIP3W3660      -8.700 -23.818 -16.071  1.00  0.00      WT1  H
+ATOM   6204  OH2 TIP3W3661     -14.562  -8.809  -5.759  1.00  0.00      WT1  O
+ATOM   6205  H1  TIP3W3661     -13.684  -8.930  -6.150  1.00  0.00      WT1  H
+ATOM   6206  H2  TIP3W3661     -14.936  -7.989  -6.077  1.00  0.00      WT1  H
+ATOM   6207  OH2 TIP3W3662      -3.680 -21.722  -8.101  1.00  0.00      WT1  O
+ATOM   6208  H1  TIP3W3662      -4.066 -21.212  -8.811  1.00  0.00      WT1  H
+ATOM   6209  H2  TIP3W3662      -4.313 -22.411  -7.922  1.00  0.00      WT1  H
+ATOM   6210  OH2 TIP3W3663      13.402 -13.917  11.843  1.00  0.00      WT1  O
+ATOM   6211  H1  TIP3W3663      12.666 -13.517  12.337  1.00  0.00      WT1  H
+ATOM   6212  H2  TIP3W3663      14.163 -13.718  12.473  1.00  0.00      WT1  H
+ATOM   6213  OH2 TIP3W3664      14.111  -1.088   3.994  1.00  0.00      WT1  O
+ATOM   6214  H1  TIP3W3664      14.882  -0.465   3.774  1.00  0.00      WT1  H
+ATOM   6215  H2  TIP3W3664      13.527  -0.425   4.284  1.00  0.00      WT1  H
+ATOM   6216  OH2 TIP3W3665     -19.084 -13.669   2.821  1.00  0.00      WT1  O
+ATOM   6217  H1  TIP3W3665     -18.544 -12.973   3.220  1.00  0.00      WT1  H
+ATOM   6218  H2  TIP3W3665     -19.371 -13.219   2.027  1.00  0.00      WT1  H
+ATOM   6219  OH2 TIP3W3666      -8.701 -22.143  20.100  1.00  0.00      WT1  O
+ATOM   6220  H1  TIP3W3666      -7.802 -22.537  20.009  1.00  0.00      WT1  H
+ATOM   6221  H2  TIP3W3666      -8.512 -21.227  20.507  1.00  0.00      WT1  H
+ATOM   6222  OH2 TIP3W3667       2.906 -12.581  17.220  1.00  0.00      WT1  O
+ATOM   6223  H1  TIP3W3667       2.636 -12.076  18.094  1.00  0.00      WT1  H
+ATOM   6224  H2  TIP3W3667       2.857 -11.857  16.578  1.00  0.00      WT1  H
+ATOM   6225  OH2 TIP3W3674       7.884 -13.696 -19.429  1.00  0.00      WT1  O
+ATOM   6226  H1  TIP3W3674       8.595 -13.953 -19.983  1.00  0.00      WT1  H
+ATOM   6227  H2  TIP3W3674       7.101 -13.686 -19.960  1.00  0.00      WT1  H
+ATOM   6228  OH2 TIP3W3677      -4.289   1.012 -16.850  1.00  0.00      WT1  O
+ATOM   6229  H1  TIP3W3677      -4.533   1.627 -17.574  1.00  0.00      WT1  H
+ATOM   6230  H2  TIP3W3677      -3.524   1.381 -16.424  1.00  0.00      WT1  H
+ATOM   6231  OH2 TIP3W3678      12.216 -10.300   3.103  1.00  0.00      WT1  O
+ATOM   6232  H1  TIP3W3678      11.399  -9.836   2.921  1.00  0.00      WT1  H
+ATOM   6233  H2  TIP3W3678      12.480 -10.048   4.059  1.00  0.00      WT1  H
+ATOM   6234  OH2 TIP3W3680       7.448 -18.057   2.749  1.00  0.00      WT1  O
+ATOM   6235  H1  TIP3W3680       7.066 -17.121   2.824  1.00  0.00      WT1  H
+ATOM   6236  H2  TIP3W3680       8.324 -17.904   3.020  1.00  0.00      WT1  H
+ATOM   6237  OH2 TIP3W3681       9.507   6.142 -22.354  1.00  0.00      WT1  O
+ATOM   6238  H1  TIP3W3681      10.320   6.551 -22.033  1.00  0.00      WT1  H
+ATOM   6239  H2  TIP3W3681       8.960   6.191 -21.555  1.00  0.00      WT1  H
+ATOM   6240  OH2 TIP3W3682       6.065 -19.811  -0.745  1.00  0.00      WT1  O
+ATOM   6241  H1  TIP3W3682       6.704 -20.193  -0.122  1.00  0.00      WT1  H
+ATOM   6242  H2  TIP3W3682       5.283 -20.297  -0.686  1.00  0.00      WT1  H
+ATOM   6243  OH2 TIP3W3683     -11.408   4.371  15.032  1.00  0.00      WT1  O
+ATOM   6244  H1  TIP3W3683     -11.366   3.435  15.314  1.00  0.00      WT1  H
+ATOM   6245  H2  TIP3W3683     -10.552   4.748  15.361  1.00  0.00      WT1  H
+ATOM   6246  OH2 TIP3W3685      -4.614  -6.392  11.025  1.00  0.00      WT1  O
+ATOM   6247  H1  TIP3W3685      -5.140  -7.158  11.076  1.00  0.00      WT1  H
+ATOM   6248  H2  TIP3W3685      -5.217  -5.605  10.793  1.00  0.00      WT1  H
+ATOM   6249  OH2 TIP3W3686      16.217 -11.959  15.896  1.00  0.00      WT1  O
+ATOM   6250  H1  TIP3W3686      15.297 -11.975  15.909  1.00  0.00      WT1  H
+ATOM   6251  H2  TIP3W3686      16.449 -12.778  16.353  1.00  0.00      WT1  H
+ATOM   6252  OH2 TIP3W3687     -16.680  -0.110  12.698  1.00  0.00      WT1  O
+ATOM   6253  H1  TIP3W3687     -16.697  -0.991  13.164  1.00  0.00      WT1  H
+ATOM   6254  H2  TIP3W3687     -16.882  -0.400  11.789  1.00  0.00      WT1  H
+ATOM   6255  OH2 TIP3W3690       0.675 -14.889  22.273  1.00  0.00      WT1  O
+ATOM   6256  H1  TIP3W3690       1.173 -15.704  22.495  1.00  0.00      WT1  H
+ATOM   6257  H2  TIP3W3690      -0.232 -15.209  22.336  1.00  0.00      WT1  H
+ATOM   6258  OH2 TIP3W3693       6.194  -5.883 -20.638  1.00  0.00      WT1  O
+ATOM   6259  H1  TIP3W3693       6.898  -5.215 -20.675  1.00  0.00      WT1  H
+ATOM   6260  H2  TIP3W3693       6.366  -6.282 -19.776  1.00  0.00      WT1  H
+ATOM   6261  OH2 TIP3W3697      -2.002  -3.324 -13.936  1.00  0.00      WT1  O
+ATOM   6262  H1  TIP3W3697      -2.380  -2.737 -13.190  1.00  0.00      WT1  H
+ATOM   6263  H2  TIP3W3697      -1.091  -3.029 -14.099  1.00  0.00      WT1  H
+ATOM   6264  OH2 TIP3W3698       1.583  -1.229 -16.101  1.00  0.00      WT1  O
+ATOM   6265  H1  TIP3W3698       1.536  -0.445 -16.718  1.00  0.00      WT1  H
+ATOM   6266  H2  TIP3W3698       1.175  -1.879 -16.713  1.00  0.00      WT1  H
+ATOM   6267  OH2 TIP3W3700      11.138  -5.937 -11.821  1.00  0.00      WT1  O
+ATOM   6268  H1  TIP3W3700      11.294  -6.838 -12.170  1.00  0.00      WT1  H
+ATOM   6269  H2  TIP3W3700      10.604  -6.128 -11.026  1.00  0.00      WT1  H
+ATOM   6270  OH2 TIP3W3701      12.987 -11.839 -10.795  1.00  0.00      WT1  O
+ATOM   6271  H1  TIP3W3701      12.909 -12.498 -11.505  1.00  0.00      WT1  H
+ATOM   6272  H2  TIP3W3701      13.950 -11.762 -10.695  1.00  0.00      WT1  H
+ATOM   6273  OH2 TIP3W3702     -13.426   2.680  -6.105  1.00  0.00      WT1  O
+ATOM   6274  H1  TIP3W3702     -13.693   1.896  -6.676  1.00  0.00      WT1  H
+ATOM   6275  H2  TIP3W3702     -14.075   3.381  -6.275  1.00  0.00      WT1  H
+ATOM   6276  OH2 TIP3W3704     -10.565 -14.563   7.827  1.00  0.00      WT1  O
+ATOM   6277  H1  TIP3W3704     -10.194 -13.633   7.816  1.00  0.00      WT1  H
+ATOM   6278  H2  TIP3W3704     -10.905 -14.618   8.724  1.00  0.00      WT1  H
+ATOM   6279  OH2 TIP3W3705      10.895   1.502  -2.958  1.00  0.00      WT1  O
+ATOM   6280  H1  TIP3W3705      10.821   0.967  -2.108  1.00  0.00      WT1  H
+ATOM   6281  H2  TIP3W3705      10.985   0.829  -3.613  1.00  0.00      WT1  H
+ATOM   6282  OH2 TIP3W3706      -5.314   1.520   6.012  1.00  0.00      WT1  O
+ATOM   6283  H1  TIP3W3706      -5.129   1.060   5.137  1.00  0.00      WT1  H
+ATOM   6284  H2  TIP3W3706      -6.230   1.377   6.117  1.00  0.00      WT1  H
+ATOM   6285  OH2 TIP3W3708      -6.326  -5.188  -1.278  1.00  0.00      WT1  O
+ATOM   6286  H1  TIP3W3708      -7.075  -5.754  -1.291  1.00  0.00      WT1  H
+ATOM   6287  H2  TIP3W3708      -6.235  -4.813  -2.202  1.00  0.00      WT1  H
+ATOM   6288  OH2 TIP3W3709      14.397  -1.969  14.675  1.00  0.00      WT1  O
+ATOM   6289  H1  TIP3W3709      14.240  -2.848  14.974  1.00  0.00      WT1  H
+ATOM   6290  H2  TIP3W3709      13.841  -1.423  15.199  1.00  0.00      WT1  H
+ATOM   6291  OH2 TIP3W3710      17.163  -8.976   9.223  1.00  0.00      WT1  O
+ATOM   6292  H1  TIP3W3710      16.546  -9.466   9.769  1.00  0.00      WT1  H
+ATOM   6293  H2  TIP3W3710      16.928  -9.197   8.356  1.00  0.00      WT1  H
+ATOM   6294  OH2 TIP3W3713       0.643   4.745  22.650  1.00  0.00      WT1  O
+ATOM   6295  H1  TIP3W3713       0.062   4.014  23.006  1.00  0.00      WT1  H
+ATOM   6296  H2  TIP3W3713       1.573   4.485  22.877  1.00  0.00      WT1  H
+ATOM   6297  OH2 TIP3W3714       1.873  -0.195  21.542  1.00  0.00      WT1  O
+ATOM   6298  H1  TIP3W3714       1.352  -0.362  20.764  1.00  0.00      WT1  H
+ATOM   6299  H2  TIP3W3714       1.345  -0.697  22.154  1.00  0.00      WT1  H
+ATOM   6300  OH2 TIP3W3716       4.725  -9.534  21.367  1.00  0.00      WT1  O
+ATOM   6301  H1  TIP3W3716       4.521 -10.424  21.654  1.00  0.00      WT1  H
+ATOM   6302  H2  TIP3W3716       4.409  -9.479  20.427  1.00  0.00      WT1  H
+ATOM   6303  OH2 TIP3W3718      -2.942  -7.411 -22.671  1.00  0.00      WT1  O
+ATOM   6304  H1  TIP3W3718      -2.829  -6.872 -21.829  1.00  0.00      WT1  H
+ATOM   6305  H2  TIP3W3718      -2.029  -7.666 -22.905  1.00  0.00      WT1  H
+ATOM   6306  OH2 TIP3W3719       9.480   0.617 -20.641  1.00  0.00      WT1  O
+ATOM   6307  H1  TIP3W3719       9.267   0.760 -19.684  1.00  0.00      WT1  H
+ATOM   6308  H2  TIP3W3719       8.560   0.588 -21.095  1.00  0.00      WT1  H
+ATOM   6309  OH2 TIP3W3720       0.804  -2.901 -10.064  1.00  0.00      WT1  O
+ATOM   6310  H1  TIP3W3720       1.696  -3.081 -10.482  1.00  0.00      WT1  H
+ATOM   6311  H2  TIP3W3720       0.400  -2.197 -10.585  1.00  0.00      WT1  H
+ATOM   6312  OH2 TIP3W3721      17.460 -11.654  -1.678  1.00  0.00      WT1  O
+ATOM   6313  H1  TIP3W3721      17.231 -10.878  -2.212  1.00  0.00      WT1  H
+ATOM   6314  H2  TIP3W3721      17.772 -11.257  -0.861  1.00  0.00      WT1  H
+ATOM   6315  OH2 TIP3W3722       5.701  -2.721 -14.224  1.00  0.00      WT1  O
+ATOM   6316  H1  TIP3W3722       5.462  -2.410 -13.324  1.00  0.00      WT1  H
+ATOM   6317  H2  TIP3W3722       5.010  -3.443 -14.295  1.00  0.00      WT1  H
+ATOM   6318  OH2 TIP3W3723     -11.252  -5.504 -11.890  1.00  0.00      WT1  O
+ATOM   6319  H1  TIP3W3723     -11.819  -4.711 -11.618  1.00  0.00      WT1  H
+ATOM   6320  H2  TIP3W3723     -10.795  -5.611 -11.105  1.00  0.00      WT1  H
+ATOM   6321  OH2 TIP3W3726       6.292  -7.169  18.246  1.00  0.00      WT1  O
+ATOM   6322  H1  TIP3W3726       6.466  -6.563  17.408  1.00  0.00      WT1  H
+ATOM   6323  H2  TIP3W3726       7.172  -7.620  18.331  1.00  0.00      WT1  H
+ATOM   6324  OH2 TIP3W3727      14.842 -11.185  -4.636  1.00  0.00      WT1  O
+ATOM   6325  H1  TIP3W3727      15.402 -10.435  -4.476  1.00  0.00      WT1  H
+ATOM   6326  H2  TIP3W3727      14.146 -11.015  -4.014  1.00  0.00      WT1  H
+ATOM   6327  OH2 TIP3W3728     -14.715  -7.350   0.822  1.00  0.00      WT1  O
+ATOM   6328  H1  TIP3W3728     -15.225  -6.689   0.286  1.00  0.00      WT1  H
+ATOM   6329  H2  TIP3W3728     -14.487  -8.063   0.208  1.00  0.00      WT1  H
+ATOM   6330  OH2 TIP3W3729       5.879 -12.669  16.142  1.00  0.00      WT1  O
+ATOM   6331  H1  TIP3W3729       5.364 -13.291  16.670  1.00  0.00      WT1  H
+ATOM   6332  H2  TIP3W3729       5.662 -12.946  15.238  1.00  0.00      WT1  H
+ATOM   6333  OH2 TIP3W3730      11.848   3.620  15.304  1.00  0.00      WT1  O
+ATOM   6334  H1  TIP3W3730      12.715   3.491  15.653  1.00  0.00      WT1  H
+ATOM   6335  H2  TIP3W3730      11.517   4.304  15.888  1.00  0.00      WT1  H
+ATOM   6336  OH2 TIP3W3731      -2.063  -1.230  12.170  1.00  0.00      WT1  O
+ATOM   6337  H1  TIP3W3731      -2.367  -0.358  12.533  1.00  0.00      WT1  H
+ATOM   6338  H2  TIP3W3731      -1.106  -1.131  12.225  1.00  0.00      WT1  H
+ATOM   6339  OH2 TIP3W3732      11.042  -4.663  18.482  1.00  0.00      WT1  O
+ATOM   6340  H1  TIP3W3732      11.432  -5.018  19.259  1.00  0.00      WT1  H
+ATOM   6341  H2  TIP3W3732      10.530  -3.891  18.729  1.00  0.00      WT1  H
+ATOM   6342  OH2 TIP3W3733      -3.337  -5.040  22.743  1.00  0.00      WT1  O
+ATOM   6343  H1  TIP3W3733      -2.492  -4.804  22.266  1.00  0.00      WT1  H
+ATOM   6344  H2  TIP3W3733      -3.876  -5.340  22.002  1.00  0.00      WT1  H
+ATOM   6345  OH2 TIP3W3736      -7.426 -16.090  14.634  1.00  0.00      WT1  O
+ATOM   6346  H1  TIP3W3736      -6.737 -16.656  15.064  1.00  0.00      WT1  H
+ATOM   6347  H2  TIP3W3736      -6.914 -15.586  14.000  1.00  0.00      WT1  H
+ATOM   6348  OH2 TIP3W3737      -4.736   6.187 -19.893  1.00  0.00      WT1  O
+ATOM   6349  H1  TIP3W3737      -5.243   6.958 -20.227  1.00  0.00      WT1  H
+ATOM   6350  H2  TIP3W3737      -5.387   5.477 -19.991  1.00  0.00      WT1  H
+ATOM   6351  OH2 TIP3W3740       0.737  -2.622 -13.391  1.00  0.00      WT1  O
+ATOM   6352  H1  TIP3W3740       1.565  -2.139 -13.575  1.00  0.00      WT1  H
+ATOM   6353  H2  TIP3W3740       0.715  -3.214 -14.058  1.00  0.00      WT1  H
+ATOM   6354  OH2 TIP3W3746      -4.431   4.518   6.568  1.00  0.00      WT1  O
+ATOM   6355  H1  TIP3W3746      -4.824   4.041   5.875  1.00  0.00      WT1  H
+ATOM   6356  H2  TIP3W3746      -3.879   5.178   6.098  1.00  0.00      WT1  H
+ATOM   6357  OH2 TIP3W3747       8.463   2.192   1.772  1.00  0.00      WT1  O
+ATOM   6358  H1  TIP3W3747       8.025   2.877   2.317  1.00  0.00      WT1  H
+ATOM   6359  H2  TIP3W3747       7.960   2.251   0.905  1.00  0.00      WT1  H
+ATOM   6360  OH2 TIP3W3748      12.401  18.329  12.277  1.00  0.00      WT1  O
+ATOM   6361  H1  TIP3W3748      12.485  18.825  13.083  1.00  0.00      WT1  H
+ATOM   6362  H2  TIP3W3748      12.917  17.547  12.410  1.00  0.00      WT1  H
+ATOM   6363  OH2 TIP3W3749       4.509   1.422   6.594  1.00  0.00      WT1  O
+ATOM   6364  H1  TIP3W3749       3.568   1.615   6.515  1.00  0.00      WT1  H
+ATOM   6365  H2  TIP3W3749       4.546   0.441   6.496  1.00  0.00      WT1  H
+ATOM   6366  OH2 TIP3W3750      -1.946 -15.991  22.459  1.00  0.00      WT1  O
+ATOM   6367  H1  TIP3W3750      -2.375 -15.342  21.919  1.00  0.00      WT1  H
+ATOM   6368  H2  TIP3W3750      -2.162 -16.893  22.058  1.00  0.00      WT1  H
+ATOM   6369  OH2 TIP3W3751      13.602 -14.005  15.832  1.00  0.00      WT1  O
+ATOM   6370  H1  TIP3W3751      14.143 -14.228  16.611  1.00  0.00      WT1  H
+ATOM   6371  H2  TIP3W3751      12.700 -14.090  16.132  1.00  0.00      WT1  H
+ATOM   6372  OH2 TIP3W3752      -6.212   3.096  16.504  1.00  0.00      WT1  O
+ATOM   6373  H1  TIP3W3752      -7.063   2.965  17.005  1.00  0.00      WT1  H
+ATOM   6374  H2  TIP3W3752      -5.899   2.207  16.193  1.00  0.00      WT1  H
+ATOM   6375  OH2 TIP3W3753      -7.474  -2.626  15.058  1.00  0.00      WT1  O
+ATOM   6376  H1  TIP3W3753      -6.694  -2.549  14.395  1.00  0.00      WT1  H
+ATOM   6377  H2  TIP3W3753      -7.027  -2.837  15.948  1.00  0.00      WT1  H
+ATOM   6378  OH2 TIP3W3757      11.388  -9.599 -21.023  1.00  0.00      WT1  O
+ATOM   6379  H1  TIP3W3757      12.303  -9.235 -21.073  1.00  0.00      WT1  H
+ATOM   6380  H2  TIP3W3757      11.227  -9.602 -20.084  1.00  0.00      WT1  H
+ATOM   6381  OH2 TIP3W3758       5.321   7.113 -21.106  1.00  0.00      WT1  O
+ATOM   6382  H1  TIP3W3758       6.106   6.631 -20.707  1.00  0.00      WT1  H
+ATOM   6383  H2  TIP3W3758       5.743   7.902 -21.443  1.00  0.00      WT1  H
+ATOM   6384  OH2 TIP3W3762      10.375   3.670 -20.434  1.00  0.00      WT1  O
+ATOM   6385  H1  TIP3W3762      10.649   3.545 -19.511  1.00  0.00      WT1  H
+ATOM   6386  H2  TIP3W3762       9.405   3.385 -20.462  1.00  0.00      WT1  H
+ATOM   6387  OH2 TIP3W3763       4.913  11.977 -12.347  1.00  0.00      WT1  O
+ATOM   6388  H1  TIP3W3763       4.582  11.515 -11.570  1.00  0.00      WT1  H
+ATOM   6389  H2  TIP3W3763       5.133  12.812 -12.001  1.00  0.00      WT1  H
+ATOM   6390  OH2 TIP3W3764     -10.592   2.647 -16.447  1.00  0.00      WT1  O
+ATOM   6391  H1  TIP3W3764     -10.173   2.602 -17.345  1.00  0.00      WT1  H
+ATOM   6392  H2  TIP3W3764     -10.242   3.506 -16.113  1.00  0.00      WT1  H
+ATOM   6393  OH2 TIP3W3765      10.748  17.075  -7.834  1.00  0.00      WT1  O
+ATOM   6394  H1  TIP3W3765      10.799  17.637  -8.704  1.00  0.00      WT1  H
+ATOM   6395  H2  TIP3W3765      11.547  17.223  -7.377  1.00  0.00      WT1  H
+ATOM   6396  OH2 TIP3W3766       3.735   0.373   9.648  1.00  0.00      WT1  O
+ATOM   6397  H1  TIP3W3766       3.189  -0.069   8.948  1.00  0.00      WT1  H
+ATOM   6398  H2  TIP3W3766       3.800   1.273   9.281  1.00  0.00      WT1  H
+ATOM   6399  OH2 TIP3W3767       2.610   5.506   8.548  1.00  0.00      WT1  O
+ATOM   6400  H1  TIP3W3767       3.470   5.698   8.906  1.00  0.00      WT1  H
+ATOM   6401  H2  TIP3W3767       2.390   4.673   9.071  1.00  0.00      WT1  H
+ATOM   6402  OH2 TIP3W3768      -4.589  17.436   7.666  1.00  0.00      WT1  O
+ATOM   6403  H1  TIP3W3768      -4.242  17.579   8.583  1.00  0.00      WT1  H
+ATOM   6404  H2  TIP3W3768      -4.119  18.183   7.182  1.00  0.00      WT1  H
+ATOM   6405  OH2 TIP3W3769       1.450  14.313  13.267  1.00  0.00      WT1  O
+ATOM   6406  H1  TIP3W3769       1.789  13.439  13.088  1.00  0.00      WT1  H
+ATOM   6407  H2  TIP3W3769       0.482  14.266  13.108  1.00  0.00      WT1  H
+ATOM   6408  OH2 TIP3W3770       7.453   0.458  -1.816  1.00  0.00      WT1  O
+ATOM   6409  H1  TIP3W3770       7.124   0.239  -2.700  1.00  0.00      WT1  H
+ATOM   6410  H2  TIP3W3770       7.083   1.371  -1.670  1.00  0.00      WT1  H
+ATOM   6411  OH2 TIP3W3771       8.228   2.863  12.202  1.00  0.00      WT1  O
+ATOM   6412  H1  TIP3W3771       8.405   3.391  11.464  1.00  0.00      WT1  H
+ATOM   6413  H2  TIP3W3771       8.756   3.324  12.839  1.00  0.00      WT1  H
+ATOM   6414  OH2 TIP3W3772       8.047   5.091  22.058  1.00  0.00      WT1  O
+ATOM   6415  H1  TIP3W3772       7.449   5.587  21.492  1.00  0.00      WT1  H
+ATOM   6416  H2  TIP3W3772       8.418   4.423  21.439  1.00  0.00      WT1  H
+ATOM   6417  OH2 TIP3W3773      -0.112  12.102  21.233  1.00  0.00      WT1  O
+ATOM   6418  H1  TIP3W3773      -1.114  11.967  21.115  1.00  0.00      WT1  H
+ATOM   6419  H2  TIP3W3773      -0.033  11.820  22.110  1.00  0.00      WT1  H
+ATOM   6420  OH2 TIP3W3776      -2.358   5.556 -21.392  1.00  0.00      WT1  O
+ATOM   6421  H1  TIP3W3776      -3.215   5.912 -21.098  1.00  0.00      WT1  H
+ATOM   6422  H2  TIP3W3776      -2.447   4.600 -21.531  1.00  0.00      WT1  H
+ATOM   6423  OH2 TIP3W3779       4.051   3.680 -22.190  1.00  0.00      WT1  O
+ATOM   6424  H1  TIP3W3779       4.912   3.845 -22.601  1.00  0.00      WT1  H
+ATOM   6425  H2  TIP3W3779       3.431   3.621 -22.939  1.00  0.00      WT1  H
+ATOM   6426  OH2 TIP3W3783       5.243  16.221  -9.934  1.00  0.00      WT1  O
+ATOM   6427  H1  TIP3W3783       6.035  15.801  -9.476  1.00  0.00      WT1  H
+ATOM   6428  H2  TIP3W3783       5.049  15.628 -10.644  1.00  0.00      WT1  H
+ATOM   6429  OH2 TIP3W3784       2.194  28.049  -9.586  1.00  0.00      WT1  O
+ATOM   6430  H1  TIP3W3784       1.657  28.889  -9.761  1.00  0.00      WT1  H
+ATOM   6431  H2  TIP3W3784       2.659  28.259  -8.772  1.00  0.00      WT1  H
+ATOM   6432  OH2 TIP3W3785      -0.560   8.917 -21.690  1.00  0.00      WT1  O
+ATOM   6433  H1  TIP3W3785      -0.897   9.466 -20.984  1.00  0.00      WT1  H
+ATOM   6434  H2  TIP3W3785       0.060   9.601 -22.138  1.00  0.00      WT1  H
+ATOM   6435  OH2 TIP3W3786      16.006   6.412  -8.070  1.00  0.00      WT1  O
+ATOM   6436  H1  TIP3W3786      15.499   6.075  -7.296  1.00  0.00      WT1  H
+ATOM   6437  H2  TIP3W3786      16.872   6.109  -7.713  1.00  0.00      WT1  H
+ATOM   6438  OH2 TIP3W3788      -6.933  -0.849   7.731  1.00  0.00      WT1  O
+ATOM   6439  H1  TIP3W3788      -6.638  -0.654   8.679  1.00  0.00      WT1  H
+ATOM   6440  H2  TIP3W3788      -7.699  -0.328   7.643  1.00  0.00      WT1  H
+ATOM   6441  OH2 TIP3W3789       5.923   3.237  10.491  1.00  0.00      WT1  O
+ATOM   6442  H1  TIP3W3789       6.639   2.691  10.791  1.00  0.00      WT1  H
+ATOM   6443  H2  TIP3W3789       5.324   3.461  11.306  1.00  0.00      WT1  H
+ATOM   6444  OH2 TIP3W3791       9.015  11.447  20.255  1.00  0.00      WT1  O
+ATOM   6445  H1  TIP3W3791       8.971  12.423  20.365  1.00  0.00      WT1  H
+ATOM   6446  H2  TIP3W3791       9.808  11.417  19.756  1.00  0.00      WT1  H
+ATOM   6447  OH2 TIP3W3793      11.152   3.157  12.642  1.00  0.00      WT1  O
+ATOM   6448  H1  TIP3W3793      11.289   3.293  13.566  1.00  0.00      WT1  H
+ATOM   6449  H2  TIP3W3793      12.101   2.911  12.268  1.00  0.00      WT1  H
+ATOM   6450  OH2 TIP3W3794       8.811  17.880  16.457  1.00  0.00      WT1  O
+ATOM   6451  H1  TIP3W3794       8.061  18.480  16.489  1.00  0.00      WT1  H
+ATOM   6452  H2  TIP3W3794       8.893  17.630  15.534  1.00  0.00      WT1  H
+ATOM   6453  OH2 TIP3W3796      -1.663   4.660   9.340  1.00  0.00      WT1  O
+ATOM   6454  H1  TIP3W3796      -1.635   4.114   8.557  1.00  0.00      WT1  H
+ATOM   6455  H2  TIP3W3796      -2.043   4.146  10.046  1.00  0.00      WT1  H
+ATOM   6456  OH2 TIP3W3798       3.217   9.825 -21.996  1.00  0.00      WT1  O
+ATOM   6457  H1  TIP3W3798       3.934  10.291 -21.507  1.00  0.00      WT1  H
+ATOM   6458  H2  TIP3W3798       2.464  10.079 -21.464  1.00  0.00      WT1  H
+ATOM   6459  OH2 TIP3W3800      -8.197   7.207 -15.370  1.00  0.00      WT1  O
+ATOM   6460  H1  TIP3W3800      -7.465   6.794 -15.853  1.00  0.00      WT1  H
+ATOM   6461  H2  TIP3W3800      -8.532   7.822 -16.042  1.00  0.00      WT1  H
+ATOM   6462  OH2 TIP3W3801      12.383   4.202 -22.679  1.00  0.00      WT1  O
+ATOM   6463  H1  TIP3W3801      12.236   5.155 -22.504  1.00  0.00      WT1  H
+ATOM   6464  H2  TIP3W3801      11.946   3.774 -21.963  1.00  0.00      WT1  H
+ATOM   6465  OH2 TIP3W3802       7.667  16.393 -12.373  1.00  0.00      WT1  O
+ATOM   6466  H1  TIP3W3802       6.716  16.210 -12.187  1.00  0.00      WT1  H
+ATOM   6467  H2  TIP3W3802       7.960  16.774 -11.523  1.00  0.00      WT1  H
+ATOM   6468  OH2 TIP3W3804      13.579   9.975 -11.671  1.00  0.00      WT1  O
+ATOM   6469  H1  TIP3W3804      14.193  10.599 -12.078  1.00  0.00      WT1  H
+ATOM   6470  H2  TIP3W3804      14.026   9.130 -11.559  1.00  0.00      WT1  H
+ATOM   6471  OH2 TIP3W3805      11.234  13.690 -19.818  1.00  0.00      WT1  O
+ATOM   6472  H1  TIP3W3805      11.883  13.949 -19.232  1.00  0.00      WT1  H
+ATOM   6473  H2  TIP3W3805      10.523  14.296 -19.552  1.00  0.00      WT1  H
+ATOM   6474  OH2 TIP3W3806      17.206  16.482  -7.739  1.00  0.00      WT1  O
+ATOM   6475  H1  TIP3W3806      16.519  16.364  -7.049  1.00  0.00      WT1  H
+ATOM   6476  H2  TIP3W3806      16.853  15.841  -8.362  1.00  0.00      WT1  H
+ATOM   6477  OH2 TIP3W3807       7.545   9.570 -11.101  1.00  0.00      WT1  O
+ATOM   6478  H1  TIP3W3807       8.308  10.013 -10.658  1.00  0.00      WT1  H
+ATOM   6479  H2  TIP3W3807       7.825   9.454 -11.987  1.00  0.00      WT1  H
+ATOM   6480  OH2 TIP3W3808       7.328   8.436  -6.698  1.00  0.00      WT1  O
+ATOM   6481  H1  TIP3W3808       6.464   8.462  -7.163  1.00  0.00      WT1  H
+ATOM   6482  H2  TIP3W3808       7.971   8.954  -7.262  1.00  0.00      WT1  H
+ATOM   6483  OH2 TIP3W3809       5.309  15.119 -12.802  1.00  0.00      WT1  O
+ATOM   6484  H1  TIP3W3809       5.994  14.636 -13.223  1.00  0.00      WT1  H
+ATOM   6485  H2  TIP3W3809       4.607  15.185 -13.523  1.00  0.00      WT1  H
+ATOM   6486  OH2 TIP3W3810       4.527   9.359   8.327  1.00  0.00      WT1  O
+ATOM   6487  H1  TIP3W3810       5.153   9.545   7.613  1.00  0.00      WT1  H
+ATOM   6488  H2  TIP3W3810       4.840   8.468   8.625  1.00  0.00      WT1  H
+ATOM   6489  OH2 TIP3W3811       0.514   9.959  11.737  1.00  0.00      WT1  O
+ATOM   6490  H1  TIP3W3811       0.435   9.028  11.631  1.00  0.00      WT1  H
+ATOM   6491  H2  TIP3W3811       0.183  10.279  10.886  1.00  0.00      WT1  H
+ATOM   6492  OH2 TIP3W3812       8.400  14.265   9.265  1.00  0.00      WT1  O
+ATOM   6493  H1  TIP3W3812       7.916  13.461   8.982  1.00  0.00      WT1  H
+ATOM   6494  H2  TIP3W3812       8.015  14.489  10.159  1.00  0.00      WT1  H
+ATOM   6495  OH2 TIP3W3813      -3.272  15.060   8.136  1.00  0.00      WT1  O
+ATOM   6496  H1  TIP3W3813      -3.826  15.826   8.063  1.00  0.00      WT1  H
+ATOM   6497  H2  TIP3W3813      -2.697  15.267   8.927  1.00  0.00      WT1  H
+ATOM   6498  OH2 TIP3W3814       1.348   3.629  10.547  1.00  0.00      WT1  O
+ATOM   6499  H1  TIP3W3814       0.604   3.123  10.178  1.00  0.00      WT1  H
+ATOM   6500  H2  TIP3W3814       0.946   4.254  11.223  1.00  0.00      WT1  H
+ATOM   6501  OH2 TIP3W3815      -1.828  15.133  14.750  1.00  0.00      WT1  O
+ATOM   6502  H1  TIP3W3815      -1.273  14.425  14.969  1.00  0.00      WT1  H
+ATOM   6503  H2  TIP3W3815      -1.914  15.120  13.744  1.00  0.00      WT1  H
+ATOM   6504  OH2 TIP3W3817      -5.402   3.199  21.242  1.00  0.00      WT1  O
+ATOM   6505  H1  TIP3W3817      -4.883   3.793  20.718  1.00  0.00      WT1  H
+ATOM   6506  H2  TIP3W3817      -5.615   3.785  21.970  1.00  0.00      WT1  H
+ATOM   6507  OH2 TIP3W3821      10.424  -5.735 -15.858  1.00  0.00      WT1  O
+ATOM   6508  H1  TIP3W3821      10.396  -4.769 -15.772  1.00  0.00      WT1  H
+ATOM   6509  H2  TIP3W3821       9.761  -6.033 -15.239  1.00  0.00      WT1  H
+ATOM   6510  OH2 TIP3W3823       9.996  18.164 -19.600  1.00  0.00      WT1  O
+ATOM   6511  H1  TIP3W3823       9.349  17.954 -20.266  1.00  0.00      WT1  H
+ATOM   6512  H2  TIP3W3823       9.733  19.071 -19.303  1.00  0.00      WT1  H
+ATOM   6513  OH2 TIP3W3826      12.648  16.733 -20.057  1.00  0.00      WT1  O
+ATOM   6514  H1  TIP3W3826      12.650  16.784 -19.085  1.00  0.00      WT1  H
+ATOM   6515  H2  TIP3W3826      12.054  17.507 -20.201  1.00  0.00      WT1  H
+ATOM   6516  OH2 TIP3W3827       5.289   9.640 -13.704  1.00  0.00      WT1  O
+ATOM   6517  H1  TIP3W3827       5.533   9.801 -14.649  1.00  0.00      WT1  H
+ATOM   6518  H2  TIP3W3827       5.313  10.561 -13.367  1.00  0.00      WT1  H
+ATOM   6519  OH2 TIP3W3828      11.088  11.806 -12.485  1.00  0.00      WT1  O
+ATOM   6520  H1  TIP3W3828      10.167  12.098 -12.606  1.00  0.00      WT1  H
+ATOM   6521  H2  TIP3W3828      11.120  11.531 -11.527  1.00  0.00      WT1  H
+ATOM   6522  OH2 TIP3W3829       9.645  -1.411  -9.486  1.00  0.00      WT1  O
+ATOM   6523  H1  TIP3W3829       8.745  -1.063  -9.314  1.00  0.00      WT1  H
+ATOM   6524  H2  TIP3W3829       9.465  -2.132 -10.138  1.00  0.00      WT1  H
+ATOM   6525  OH2 TIP3W3830      -1.278   8.205  19.739  1.00  0.00      WT1  O
+ATOM   6526  H1  TIP3W3830      -0.616   7.571  20.042  1.00  0.00      WT1  H
+ATOM   6527  H2  TIP3W3830      -2.023   7.623  19.699  1.00  0.00      WT1  H
+ATOM   6528  OH2 TIP3W3831      13.928   9.031   4.834  1.00  0.00      WT1  O
+ATOM   6529  H1  TIP3W3831      14.669   8.384   4.907  1.00  0.00      WT1  H
+ATOM   6530  H2  TIP3W3831      14.280   9.846   4.475  1.00  0.00      WT1  H
+ATOM   6531  OH2 TIP3W3832     -10.277  13.214  11.360  1.00  0.00      WT1  O
+ATOM   6532  H1  TIP3W3832     -10.947  12.631  10.919  1.00  0.00      WT1  H
+ATOM   6533  H2  TIP3W3832     -10.860  13.835  11.818  1.00  0.00      WT1  H
+ATOM   6534  OH2 TIP3W3833       3.762   5.715   5.929  1.00  0.00      WT1  O
+ATOM   6535  H1  TIP3W3833       4.524   5.042   5.924  1.00  0.00      WT1  H
+ATOM   6536  H2  TIP3W3833       3.391   5.510   6.796  1.00  0.00      WT1  H
+ATOM   6537  OH2 TIP3W3834       0.318  -8.774  10.918  1.00  0.00      WT1  O
+ATOM   6538  H1  TIP3W3834      -0.641  -8.565  10.762  1.00  0.00      WT1  H
+ATOM   6539  H2  TIP3W3834       0.713  -8.658  10.039  1.00  0.00      WT1  H
+ATOM   6540  OH2 TIP3W3835       3.609   9.811  14.752  1.00  0.00      WT1  O
+ATOM   6541  H1  TIP3W3835       3.769   8.873  14.445  1.00  0.00      WT1  H
+ATOM   6542  H2  TIP3W3835       4.540   9.936  15.173  1.00  0.00      WT1  H
+ATOM   6543  OH2 TIP3W3838      17.963  10.312  18.414  1.00  0.00      WT1  O
+ATOM   6544  H1  TIP3W3838      17.232  10.669  18.942  1.00  0.00      WT1  H
+ATOM   6545  H2  TIP3W3838      17.714  10.525  17.510  1.00  0.00      WT1  H
+ATOM   6546  OH2 TIP3W3845      -2.342  13.315 -11.243  1.00  0.00      WT1  O
+ATOM   6547  H1  TIP3W3845      -1.481  13.065 -10.893  1.00  0.00      WT1  H
+ATOM   6548  H2  TIP3W3845      -2.183  14.211 -11.484  1.00  0.00      WT1  H
+ATOM   6549  OH2 TIP3W3846       9.464  20.769 -18.339  1.00  0.00      WT1  O
+ATOM   6550  H1  TIP3W3846       9.097  20.531 -17.487  1.00  0.00      WT1  H
+ATOM   6551  H2  TIP3W3846       8.893  21.487 -18.649  1.00  0.00      WT1  H
+ATOM   6552  OH2 TIP3W3847      -0.527  15.304 -13.921  1.00  0.00      WT1  O
+ATOM   6553  H1  TIP3W3847      -0.778  14.329 -13.920  1.00  0.00      WT1  H
+ATOM   6554  H2  TIP3W3847      -1.388  15.671 -14.159  1.00  0.00      WT1  H
+ATOM   6555  OH2 TIP3W3848      -6.912  17.409 -12.530  1.00  0.00      WT1  O
+ATOM   6556  H1  TIP3W3848      -7.594  17.679 -11.961  1.00  0.00      WT1  H
+ATOM   6557  H2  TIP3W3848      -6.743  18.200 -13.117  1.00  0.00      WT1  H
+ATOM   6558  OH2 TIP3W3849      -6.453  22.192 -14.705  1.00  0.00      WT1  O
+ATOM   6559  H1  TIP3W3849      -6.031  23.030 -14.880  1.00  0.00      WT1  H
+ATOM   6560  H2  TIP3W3849      -7.356  22.279 -15.072  1.00  0.00      WT1  H
+ATOM   6561  OH2 TIP3W3850      11.866   7.459   4.496  1.00  0.00      WT1  O
+ATOM   6562  H1  TIP3W3850      12.346   7.525   3.686  1.00  0.00      WT1  H
+ATOM   6563  H2  TIP3W3850      12.196   8.239   5.011  1.00  0.00      WT1  H
+ATOM   6564  OH2 TIP3W3853      14.651  12.421  -5.246  1.00  0.00      WT1  O
+ATOM   6565  H1  TIP3W3853      14.158  12.674  -4.468  1.00  0.00      WT1  H
+ATOM   6566  H2  TIP3W3853      14.938  11.499  -4.985  1.00  0.00      WT1  H
+ATOM   6567  OH2 TIP3W3854      -7.293  13.745   8.633  1.00  0.00      WT1  O
+ATOM   6568  H1  TIP3W3854      -7.269  13.715   9.563  1.00  0.00      WT1  H
+ATOM   6569  H2  TIP3W3854      -7.538  14.689   8.410  1.00  0.00      WT1  H
+ATOM   6570  OH2 TIP3W3855       3.295  17.072   6.367  1.00  0.00      WT1  O
+ATOM   6571  H1  TIP3W3855       2.520  16.601   6.710  1.00  0.00      WT1  H
+ATOM   6572  H2  TIP3W3855       4.033  16.541   6.717  1.00  0.00      WT1  H
+ATOM   6573  OH2 TIP3W3857      -4.494  23.098  20.199  1.00  0.00      WT1  O
+ATOM   6574  H1  TIP3W3857      -5.188  23.668  20.505  1.00  0.00      WT1  H
+ATOM   6575  H2  TIP3W3857      -5.016  22.447  19.804  1.00  0.00      WT1  H
+ATOM   6576  OH2 TIP3W3859       6.596  13.707  21.195  1.00  0.00      WT1  O
+ATOM   6577  H1  TIP3W3859       5.631  13.652  21.236  1.00  0.00      WT1  H
+ATOM   6578  H2  TIP3W3859       6.803  13.812  20.243  1.00  0.00      WT1  H
+ATOM   6579  OH2 TIP3W3861      -2.123  18.996  19.076  1.00  0.00      WT1  O
+ATOM   6580  H1  TIP3W3861      -2.369  18.259  19.694  1.00  0.00      WT1  H
+ATOM   6581  H2  TIP3W3861      -1.437  19.514  19.611  1.00  0.00      WT1  H
+ATOM   6582  OH2 TIP3W3863      -1.480  21.151 -18.796  1.00  0.00      WT1  O
+ATOM   6583  H1  TIP3W3863      -0.586  20.860 -18.578  1.00  0.00      WT1  H
+ATOM   6584  H2  TIP3W3863      -1.354  22.053 -19.173  1.00  0.00      WT1  H
+ATOM   6585  OH2 TIP3W3865      15.461  22.347 -18.085  1.00  0.00      WT1  O
+ATOM   6586  H1  TIP3W3865      15.336  23.265 -18.258  1.00  0.00      WT1  H
+ATOM   6587  H2  TIP3W3865      15.755  22.442 -17.162  1.00  0.00      WT1  H
+ATOM   6588  OH2 TIP3W3867       7.775  18.558 -10.501  1.00  0.00      WT1  O
+ATOM   6589  H1  TIP3W3867       6.880  18.991 -10.520  1.00  0.00      WT1  H
+ATOM   6590  H2  TIP3W3867       7.804  18.002  -9.682  1.00  0.00      WT1  H
+ATOM   6591  OH2 TIP3W3868      -4.948  28.774 -17.746  1.00  0.00      WT1  O
+ATOM   6592  H1  TIP3W3868      -5.287  29.078 -18.601  1.00  0.00      WT1  H
+ATOM   6593  H2  TIP3W3868      -4.008  28.685 -17.974  1.00  0.00      WT1  H
+ATOM   6594  OH2 TIP3W3869     -15.120  28.395 -12.181  1.00  0.00      WT1  O
+ATOM   6595  H1  TIP3W3869     -14.679  28.645 -12.999  1.00  0.00      WT1  H
+ATOM   6596  H2  TIP3W3869     -14.515  28.888 -11.599  1.00  0.00      WT1  H
+ATOM   6597  OH2 TIP3W3870      -6.953  17.699   5.021  1.00  0.00      WT1  O
+ATOM   6598  H1  TIP3W3870      -7.237  17.047   4.348  1.00  0.00      WT1  H
+ATOM   6599  H2  TIP3W3870      -6.394  18.217   4.494  1.00  0.00      WT1  H
+ATOM   6600  OH2 TIP3W3871     -11.304  18.594   1.897  1.00  0.00      WT1  O
+ATOM   6601  H1  TIP3W3871     -12.183  18.755   2.315  1.00  0.00      WT1  H
+ATOM   6602  H2  TIP3W3871     -11.407  19.175   1.089  1.00  0.00      WT1  H
+ATOM   6603  OH2 TIP3W3872       1.832   1.531   7.467  1.00  0.00      WT1  O
+ATOM   6604  H1  TIP3W3872       1.366   2.439   7.436  1.00  0.00      WT1  H
+ATOM   6605  H2  TIP3W3872       1.130   0.920   7.833  1.00  0.00      WT1  H
+ATOM   6606  OH2 TIP3W3873      10.080  25.204  -7.552  1.00  0.00      WT1  O
+ATOM   6607  H1  TIP3W3873       9.820  26.120  -7.686  1.00  0.00      WT1  H
+ATOM   6608  H2  TIP3W3873      10.866  25.180  -8.129  1.00  0.00      WT1  H
+ATOM   6609  OH2 TIP3W3874       1.215  16.008   7.506  1.00  0.00      WT1  O
+ATOM   6610  H1  TIP3W3874       0.372  16.510   7.547  1.00  0.00      WT1  H
+ATOM   6611  H2  TIP3W3874       1.001  15.082   7.293  1.00  0.00      WT1  H
+ATOM   6612  OH2 TIP3W3875      19.124  14.288 -10.466  1.00  0.00      WT1  O
+ATOM   6613  H1  TIP3W3875      19.975  14.080 -10.897  1.00  0.00      WT1  H
+ATOM   6614  H2  TIP3W3875      18.880  15.127 -10.885  1.00  0.00      WT1  H
+ATOM   6615  OH2 TIP3W3876       5.044  18.253  11.565  1.00  0.00      WT1  O
+ATOM   6616  H1  TIP3W3876       5.242  18.145  10.627  1.00  0.00      WT1  H
+ATOM   6617  H2  TIP3W3876       4.778  17.384  11.857  1.00  0.00      WT1  H
+ATOM   6618  OH2 TIP3W3878       5.753  14.657  18.022  1.00  0.00      WT1  O
+ATOM   6619  H1  TIP3W3878       5.572  15.605  18.007  1.00  0.00      WT1  H
+ATOM   6620  H2  TIP3W3878       6.582  14.568  17.569  1.00  0.00      WT1  H
+ATOM   6621  OH2 TIP3W3879      -2.679  26.334  20.974  1.00  0.00      WT1  O
+ATOM   6622  H1  TIP3W3879      -2.124  26.725  21.697  1.00  0.00      WT1  H
+ATOM   6623  H2  TIP3W3879      -3.284  25.851  21.509  1.00  0.00      WT1  H
+ATOM   6624  OH2 TIP3W3880       2.820  15.592  23.089  1.00  0.00      WT1  O
+ATOM   6625  H1  TIP3W3880       2.356  16.442  23.059  1.00  0.00      WT1  H
+ATOM   6626  H2  TIP3W3880       2.419  15.053  22.357  1.00  0.00      WT1  H
+ATOM   6627  OH2 TIP3W3882      -7.896  16.508 -21.956  1.00  0.00      WT1  O
+ATOM   6628  H1  TIP3W3882      -8.434  17.249 -21.527  1.00  0.00      WT1  H
+ATOM   6629  H2  TIP3W3882      -7.017  16.890 -22.029  1.00  0.00      WT1  H
+ATOM   6630  OH2 TIP3W3886      20.758  14.314 -19.132  1.00  0.00      WT1  O
+ATOM   6631  H1  TIP3W3886      21.325  14.815 -18.568  1.00  0.00      WT1  H
+ATOM   6632  H2  TIP3W3886      21.133  13.419 -19.185  1.00  0.00      WT1  H
+ATOM   6633  OH2 TIP3W3888       6.709  13.663 -15.662  1.00  0.00      WT1  O
+ATOM   6634  H1  TIP3W3888       7.470  14.207 -15.758  1.00  0.00      WT1  H
+ATOM   6635  H2  TIP3W3888       6.877  13.016 -16.350  1.00  0.00      WT1  H
+ATOM   6636  OH2 TIP3W3889      12.291  19.961 -18.452  1.00  0.00      WT1  O
+ATOM   6637  H1  TIP3W3889      11.647  19.547 -17.825  1.00  0.00      WT1  H
+ATOM   6638  H2  TIP3W3889      11.730  20.480 -18.974  1.00  0.00      WT1  H
+ATOM   6639  OH2 TIP3W3890       3.614  26.340  -0.223  1.00  0.00      WT1  O
+ATOM   6640  H1  TIP3W3890       3.348  27.283  -0.127  1.00  0.00      WT1  H
+ATOM   6641  H2  TIP3W3890       3.138  26.031  -0.992  1.00  0.00      WT1  H
+ATOM   6642  OH2 TIP3W3891      15.043  15.678  -1.787  1.00  0.00      WT1  O
+ATOM   6643  H1  TIP3W3891      15.783  15.472  -2.384  1.00  0.00      WT1  H
+ATOM   6644  H2  TIP3W3891      14.449  14.869  -1.697  1.00  0.00      WT1  H
+ATOM   6645  OH2 TIP3W3892       8.660   1.120  -5.673  1.00  0.00      WT1  O
+ATOM   6646  H1  TIP3W3892       9.312   0.494  -5.315  1.00  0.00      WT1  H
+ATOM   6647  H2  TIP3W3892       7.806   0.596  -5.653  1.00  0.00      WT1  H
+ATOM   6648  OH2 TIP3W3893      -1.485  23.283  14.450  1.00  0.00      WT1  O
+ATOM   6649  H1  TIP3W3893      -1.857  24.027  14.015  1.00  0.00      WT1  H
+ATOM   6650  H2  TIP3W3893      -2.306  22.768  14.701  1.00  0.00      WT1  H
+ATOM   6651  OH2 TIP3W3894      18.607  19.593   6.579  1.00  0.00      WT1  O
+ATOM   6652  H1  TIP3W3894      18.298  19.606   5.730  1.00  0.00      WT1  H
+ATOM   6653  H2  TIP3W3894      17.817  19.499   7.110  1.00  0.00      WT1  H
+ATOM   6654  OH2 TIP3W3895      -4.987  31.359  -0.121  1.00  0.00      WT1  O
+ATOM   6655  H1  TIP3W3895      -4.412  30.608  -0.298  1.00  0.00      WT1  H
+ATOM   6656  H2  TIP3W3895      -4.510  31.965   0.465  1.00  0.00      WT1  H
+ATOM   6657  OH2 TIP3W3898     -12.754  18.639  17.440  1.00  0.00      WT1  O
+ATOM   6658  H1  TIP3W3898     -13.451  18.056  17.920  1.00  0.00      WT1  H
+ATOM   6659  H2  TIP3W3898     -12.024  18.058  17.269  1.00  0.00      WT1  H
+ATOM   6660  OH2 TIP3W3899       4.623  16.311   3.934  1.00  0.00      WT1  O
+ATOM   6661  H1  TIP3W3899       4.438  16.021   4.853  1.00  0.00      WT1  H
+ATOM   6662  H2  TIP3W3899       4.455  15.546   3.310  1.00  0.00      WT1  H
+ATOM   6663  OH2 TIP3W3901      10.185  28.879  20.068  1.00  0.00      WT1  O
+ATOM   6664  H1  TIP3W3901      10.121  27.920  20.101  1.00  0.00      WT1  H
+ATOM   6665  H2  TIP3W3901      10.932  28.963  19.455  1.00  0.00      WT1  H
+ATOM   6666  OH2 TIP3W3903     -12.207  16.974  12.297  1.00  0.00      WT1  O
+ATOM   6667  H1  TIP3W3903     -12.824  17.662  12.571  1.00  0.00      WT1  H
+ATOM   6668  H2  TIP3W3903     -12.002  16.537  13.074  1.00  0.00      WT1  H
+ATOM   6669  OH2 TIP3W3907      -0.218  30.850 -16.057  1.00  0.00      WT1  O
+ATOM   6670  H1  TIP3W3907      -0.015  30.200 -15.351  1.00  0.00      WT1  H
+ATOM   6671  H2  TIP3W3907      -1.126  30.584 -16.218  1.00  0.00      WT1  H
+ATOM   6672  OH2 TIP3W3911       8.910  28.907  -2.124  1.00  0.00      WT1  O
+ATOM   6673  H1  TIP3W3911       9.478  28.703  -2.975  1.00  0.00      WT1  H
+ATOM   6674  H2  TIP3W3911       9.535  29.469  -1.616  1.00  0.00      WT1  H
+ATOM   6675  OH2 TIP3W3912       7.963  25.560 -13.179  1.00  0.00      WT1  O
+ATOM   6676  H1  TIP3W3912       7.476  24.982 -13.764  1.00  0.00      WT1  H
+ATOM   6677  H2  TIP3W3912       8.327  26.212 -13.813  1.00  0.00      WT1  H
+ATOM   6678  OH2 TIP3W3913       0.755  24.053   0.207  1.00  0.00      WT1  O
+ATOM   6679  H1  TIP3W3913      -0.128  23.767  -0.063  1.00  0.00      WT1  H
+ATOM   6680  H2  TIP3W3913       1.317  23.520  -0.356  1.00  0.00      WT1  H
+ATOM   6681  OH2 TIP3W3915      11.120  21.190   7.776  1.00  0.00      WT1  O
+ATOM   6682  H1  TIP3W3915      10.208  21.530   7.592  1.00  0.00      WT1  H
+ATOM   6683  H2  TIP3W3915      11.025  20.673   8.628  1.00  0.00      WT1  H
+ATOM   6684  OH2 TIP3W3916      -4.885  31.165   8.343  1.00  0.00      WT1  O
+ATOM   6685  H1  TIP3W3916      -5.306  30.436   7.889  1.00  0.00      WT1  H
+ATOM   6686  H2  TIP3W3916      -5.437  31.935   8.149  1.00  0.00      WT1  H
+ATOM   6687  OH2 TIP3W3917       2.836  17.882  15.441  1.00  0.00      WT1  O
+ATOM   6688  H1  TIP3W3917       2.257  18.635  15.183  1.00  0.00      WT1  H
+ATOM   6689  H2  TIP3W3917       2.119  17.411  15.855  1.00  0.00      WT1  H
+ATOM   6690  OH2 TIP3W3919       0.417 -30.595  17.797  1.00  0.00      WT1  O
+ATOM   6691  H1  TIP3W3919       0.462 -31.161  16.973  1.00  0.00      WT1  H
+ATOM   6692  H2  TIP3W3919       0.842 -29.831  17.482  1.00  0.00      WT1  H
+ATOM   6693  OH2 TIP3W3920       8.347  24.152  15.911  1.00  0.00      WT1  O
+ATOM   6694  H1  TIP3W3920       9.319  23.921  15.956  1.00  0.00      WT1  H
+ATOM   6695  H2  TIP3W3920       8.376  24.867  15.249  1.00  0.00      WT1  H
+ATOM   6696  OH2 TIP3W3922      -2.255  27.468  18.384  1.00  0.00      WT1  O
+ATOM   6697  H1  TIP3W3922      -1.787  28.163  18.809  1.00  0.00      WT1  H
+ATOM   6698  H2  TIP3W3922      -2.364  26.741  19.014  1.00  0.00      WT1  H
+ATOM   6699  OH2 TIP3W3924      -0.150 -19.244  10.513  1.00  0.00      WT1  O
+ATOM   6700  H1  TIP3W3924       0.068 -19.561   9.593  1.00  0.00      WT1  H
+ATOM   6701  H2  TIP3W3924      -1.149 -19.035  10.404  1.00  0.00      WT1  H
+ATOM   6702  OH2 TIP3W3925      -0.019 -31.647  -8.105  1.00  0.00      WT1  O
+ATOM   6703  H1  TIP3W3925       0.737 -31.512  -7.526  1.00  0.00      WT1  H
+ATOM   6704  H2  TIP3W3925      -0.411 -30.705  -8.109  1.00  0.00      WT1  H
+ATOM   6705  OH2 TIP3W3928      -2.911  21.434 -14.603  1.00  0.00      WT1  O
+ATOM   6706  H1  TIP3W3928      -3.415  22.268 -14.591  1.00  0.00      WT1  H
+ATOM   6707  H2  TIP3W3928      -3.132  21.021 -15.469  1.00  0.00      WT1  H
+ATOM   6708  OH2 TIP3W3929      10.865  23.966 -15.033  1.00  0.00      WT1  O
+ATOM   6709  H1  TIP3W3929      11.048  23.844 -14.133  1.00  0.00      WT1  H
+ATOM   6710  H2  TIP3W3929      11.738  23.771 -15.393  1.00  0.00      WT1  H
+ATOM   6711  OH2 TIP3W3930      -2.704  26.261 -14.158  1.00  0.00      WT1  O
+ATOM   6712  H1  TIP3W3930      -3.436  26.844 -14.401  1.00  0.00      WT1  H
+ATOM   6713  H2  TIP3W3930      -2.043  26.860 -13.794  1.00  0.00      WT1  H
+ATOM   6714  OH2 TIP3W3931       8.261 -23.313 -16.245  1.00  0.00      WT1  O
+ATOM   6715  H1  TIP3W3931       7.950 -22.908 -15.409  1.00  0.00      WT1  H
+ATOM   6716  H2  TIP3W3931       9.174 -23.495 -15.925  1.00  0.00      WT1  H
+ATOM   6717  OH2 TIP3W3932       8.249  16.383 -16.104  1.00  0.00      WT1  O
+ATOM   6718  H1  TIP3W3932       9.050  16.002 -15.712  1.00  0.00      WT1  H
+ATOM   6719  H2  TIP3W3932       8.314  17.321 -15.922  1.00  0.00      WT1  H
+ATOM   6720  OH2 TIP3W3933      -2.066 -26.704 -11.769  1.00  0.00      WT1  O
+ATOM   6721  H1  TIP3W3933      -2.836 -27.248 -11.474  1.00  0.00      WT1  H
+ATOM   6722  H2  TIP3W3933      -2.408 -26.198 -12.596  1.00  0.00      WT1  H
+ATOM   6723  OH2 TIP3W3934      -4.736  27.716  -8.920  1.00  0.00      WT1  O
+ATOM   6724  H1  TIP3W3934      -4.861  28.569  -8.633  1.00  0.00      WT1  H
+ATOM   6725  H2  TIP3W3934      -5.070  27.173  -8.151  1.00  0.00      WT1  H
+ATOM   6726  OH2 TIP3W3935      -4.740 -23.367   2.712  1.00  0.00      WT1  O
+ATOM   6727  H1  TIP3W3935      -4.831 -24.162   2.176  1.00  0.00      WT1  H
+ATOM   6728  H2  TIP3W3935      -3.882 -23.047   2.530  1.00  0.00      WT1  H
+ATOM   6729  OH2 TIP3W3936      -0.976  21.137  20.453  1.00  0.00      WT1  O
+ATOM   6730  H1  TIP3W3936      -1.703  21.842  20.350  1.00  0.00      WT1  H
+ATOM   6731  H2  TIP3W3936      -0.386  21.250  19.657  1.00  0.00      WT1  H
+ATOM   6732  OH2 TIP3W3937      10.193  28.513   3.948  1.00  0.00      WT1  O
+ATOM   6733  H1  TIP3W3937      10.648  28.076   3.130  1.00  0.00      WT1  H
+ATOM   6734  H2  TIP3W3937      10.571  28.082   4.757  1.00  0.00      WT1  H
+ATOM   6735  OH2 TIP3W3938       5.493 -22.718  16.035  1.00  0.00      WT1  O
+ATOM   6736  H1  TIP3W3938       4.756 -22.184  15.732  1.00  0.00      WT1  H
+ATOM   6737  H2  TIP3W3938       5.989 -22.805  15.192  1.00  0.00      WT1  H
+ATOM   6738  OH2 TIP3W3939       0.265  22.648  10.533  1.00  0.00      WT1  O
+ATOM   6739  H1  TIP3W3939      -0.038  22.114  11.267  1.00  0.00      WT1  H
+ATOM   6740  H2  TIP3W3939       1.174  22.289  10.466  1.00  0.00      WT1  H
+ATOM   6741  OH2 TIP3W3946      -0.668  29.413  19.327  1.00  0.00      WT1  O
+ATOM   6742  H1  TIP3W3946       0.277  29.307  19.013  1.00  0.00      WT1  H
+ATOM   6743  H2  TIP3W3946      -0.680  28.938  20.180  1.00  0.00      WT1  H
+ATOM   6744  OH2 TIP3W3949       2.386  26.784 -22.249  1.00  0.00      WT1  O
+ATOM   6745  H1  TIP3W3949       2.509  25.998 -21.715  1.00  0.00      WT1  H
+ATOM   6746  H2  TIP3W3949       1.722  26.523 -22.956  1.00  0.00      WT1  H
+ATOM   6747  OH2 TIP3W3951      -1.617 -31.282 -13.369  1.00  0.00      WT1  O
+ATOM   6748  H1  TIP3W3951      -1.072 -30.567 -12.952  1.00  0.00      WT1  H
+ATOM   6749  H2  TIP3W3951      -2.138 -30.774 -14.016  1.00  0.00      WT1  H
+ATOM   6750  OH2 TIP3W3954       1.897  21.786   6.725  1.00  0.00      WT1  O
+ATOM   6751  H1  TIP3W3954       2.210  22.370   5.966  1.00  0.00      WT1  H
+ATOM   6752  H2  TIP3W3954       1.735  20.915   6.296  1.00  0.00      WT1  H
+ATOM   6753  OH2 TIP3W3955      -5.236  17.815 -15.647  1.00  0.00      WT1  O
+ATOM   6754  H1  TIP3W3955      -4.737  17.632 -14.873  1.00  0.00      WT1  H
+ATOM   6755  H2  TIP3W3955      -4.754  18.609 -16.042  1.00  0.00      WT1  H
+ATOM   6756  OH2 TIP3W3957      14.666 -16.642   8.867  1.00  0.00      WT1  O
+ATOM   6757  H1  TIP3W3957      15.200 -17.411   8.589  1.00  0.00      WT1  H
+ATOM   6758  H2  TIP3W3957      15.192 -16.343   9.636  1.00  0.00      WT1  H
+ATOM   6759  OH2 TIP3W3958       0.752  31.238  11.305  1.00  0.00      WT1  O
+ATOM   6760  H1  TIP3W3958       1.420  30.569  11.090  1.00  0.00      WT1  H
+ATOM   6761  H2  TIP3W3958      -0.102  30.734  11.238  1.00  0.00      WT1  H
+ATOM   6762  OH2 TIP3W3959       8.095  28.832  12.721  1.00  0.00      WT1  O
+ATOM   6763  H1  TIP3W3959       7.744  28.704  11.771  1.00  0.00      WT1  H
+ATOM   6764  H2  TIP3W3959       8.860  28.228  12.661  1.00  0.00      WT1  H
+ATOM   6765  OH2 TIP3W3960      -3.166  30.256  19.933  1.00  0.00      WT1  O
+ATOM   6766  H1  TIP3W3960      -2.213  30.286  19.913  1.00  0.00      WT1  H
+ATOM   6767  H2  TIP3W3960      -3.371  29.726  20.674  1.00  0.00      WT1  H
+ATOM   6768  OH2 TIP3W3961       4.163  27.021  16.307  1.00  0.00      WT1  O
+ATOM   6769  H1  TIP3W3961       3.407  27.624  16.058  1.00  0.00      WT1  H
+ATOM   6770  H2  TIP3W3961       3.782  26.232  16.663  1.00  0.00      WT1  H
+ATOM   6771  OH2 TIP3W3971       8.198  23.087 -15.557  1.00  0.00      WT1  O
+ATOM   6772  H1  TIP3W3971       8.037  22.471 -14.766  1.00  0.00      WT1  H
+ATOM   6773  H2  TIP3W3971       9.144  23.257 -15.382  1.00  0.00      WT1  H
+ATOM   6774  OH2 TIP3W3972     -10.488  14.673  -3.912  1.00  0.00      WT1  O
+ATOM   6775  H1  TIP3W3972     -10.913  14.778  -3.039  1.00  0.00      WT1  H
+ATOM   6776  H2  TIP3W3972     -10.163  13.731  -3.998  1.00  0.00      WT1  H
+ATOM   6777  OH2 TIP3W3974       6.052 -27.309  -4.062  1.00  0.00      WT1  O
+ATOM   6778  H1  TIP3W3974       6.017 -27.569  -4.983  1.00  0.00      WT1  H
+ATOM   6779  H2  TIP3W3974       5.268 -26.759  -3.977  1.00  0.00      WT1  H
+ATOM   6780  OH2 TIP3W3975       9.071 -24.994 -13.525  1.00  0.00      WT1  O
+ATOM   6781  H1  TIP3W3975       8.516 -25.508 -14.149  1.00  0.00      WT1  H
+ATOM   6782  H2  TIP3W3975       8.690 -24.097 -13.412  1.00  0.00      WT1  H
+ATOM   6783  OH2 TIP3W3976      -5.069 -20.549 -10.184  1.00  0.00      WT1  O
+ATOM   6784  H1  TIP3W3976      -4.946 -20.634 -11.155  1.00  0.00      WT1  H
+ATOM   6785  H2  TIP3W3976      -5.297 -19.626 -10.064  1.00  0.00      WT1  H
+ATOM   6786  OH2 TIP3W3977     -13.686 -25.097 -11.904  1.00  0.00      WT1  O
+ATOM   6787  H1  TIP3W3977     -13.847 -25.701 -11.116  1.00  0.00      WT1  H
+ATOM   6788  H2  TIP3W3977     -13.031 -24.404 -11.663  1.00  0.00      WT1  H
+ATOM   6789  OH2 TIP3W3978       3.815  31.733  -7.679  1.00  0.00      WT1  O
+ATOM   6790  H1  TIP3W3978       3.214  32.114  -7.071  1.00  0.00      WT1  H
+ATOM   6791  H2  TIP3W3978       4.185  30.913  -7.239  1.00  0.00      WT1  H
+ATOM   6792  OH2 TIP3W3979       8.076  22.552  12.792  1.00  0.00      WT1  O
+ATOM   6793  H1  TIP3W3979       7.599  22.475  13.608  1.00  0.00      WT1  H
+ATOM   6794  H2  TIP3W3979       8.499  21.669  12.757  1.00  0.00      WT1  H
+ATOM   6795  OH2 TIP3W3980      10.962  23.755  16.282  1.00  0.00      WT1  O
+ATOM   6796  H1  TIP3W3980      11.772  24.301  15.912  1.00  0.00      WT1  H
+ATOM   6797  H2  TIP3W3980      11.314  23.296  17.049  1.00  0.00      WT1  H
+ATOM   6798  OH2 TIP3W3981      15.462  22.771   5.243  1.00  0.00      WT1  O
+ATOM   6799  H1  TIP3W3981      15.194  21.940   4.866  1.00  0.00      WT1  H
+ATOM   6800  H2  TIP3W3981      14.625  23.343   5.206  1.00  0.00      WT1  H
+ATOM   6801  OH2 TIP3W3982       3.499 -30.170  13.728  1.00  0.00      WT1  O
+ATOM   6802  H1  TIP3W3982       4.326 -30.112  13.222  1.00  0.00      WT1  H
+ATOM   6803  H2  TIP3W3982       3.222 -31.063  13.453  1.00  0.00      WT1  H
+ATOM   6804  OH2 TIP3W3983       8.316 -29.133  18.207  1.00  0.00      WT1  O
+ATOM   6805  H1  TIP3W3983       8.110 -29.192  19.124  1.00  0.00      WT1  H
+ATOM   6806  H2  TIP3W3983       7.752 -28.379  17.828  1.00  0.00      WT1  H
+ATOM   6807  OH2 TIP3W3986       5.234 -29.934 -22.260  1.00  0.00      WT1  O
+ATOM   6808  H1  TIP3W3986       5.939 -29.238 -22.307  1.00  0.00      WT1  H
+ATOM   6809  H2  TIP3W3986       4.607 -29.408 -21.695  1.00  0.00      WT1  H
+ATOM   6810  OH2 TIP3W3991      -5.376 -29.361  -6.422  1.00  0.00      WT1  O
+ATOM   6811  H1  TIP3W3991      -5.811 -28.784  -7.102  1.00  0.00      WT1  H
+ATOM   6812  H2  TIP3W3991      -4.905 -28.678  -5.939  1.00  0.00      WT1  H
+ATOM   6813  OH2 TIP3W3992       6.228 -25.501 -15.820  1.00  0.00      WT1  O
+ATOM   6814  H1  TIP3W3992       5.999 -24.570 -15.635  1.00  0.00      WT1  H
+ATOM   6815  H2  TIP3W3992       5.342 -25.832 -16.007  1.00  0.00      WT1  H
+ATOM   6816  OH2 TIP3W3993      17.267 -21.045 -12.698  1.00  0.00      WT1  O
+ATOM   6817  H1  TIP3W3993      17.743 -21.169 -11.858  1.00  0.00      WT1  H
+ATOM   6818  H2  TIP3W3993      17.222 -20.056 -12.843  1.00  0.00      WT1  H
+ATOM   6819  OH2 TIP3W3995      -1.850 -15.988  -4.641  1.00  0.00      WT1  O
+ATOM   6820  H1  TIP3W3995      -1.822 -16.078  -5.637  1.00  0.00      WT1  H
+ATOM   6821  H2  TIP3W3995      -0.890 -15.924  -4.407  1.00  0.00      WT1  H
+ATOM   6822  OH2 TIP3W3996      -2.635 -25.974 -18.888  1.00  0.00      WT1  O
+ATOM   6823  H1  TIP3W3996      -2.990 -25.005 -18.735  1.00  0.00      WT1  H
+ATOM   6824  H2  TIP3W3996      -3.032 -26.476 -18.166  1.00  0.00      WT1  H
+ATOM   6825  OH2 TIP3W3997      10.132 -27.059   3.859  1.00  0.00      WT1  O
+ATOM   6826  H1  TIP3W3997      11.017 -27.388   3.727  1.00  0.00      WT1  H
+ATOM   6827  H2  TIP3W3997      10.336 -26.045   3.777  1.00  0.00      WT1  H
+ATOM   6828  OH2 TIP3W3998      12.854 -19.488   5.906  1.00  0.00      WT1  O
+ATOM   6829  H1  TIP3W3998      12.252 -20.150   5.687  1.00  0.00      WT1  H
+ATOM   6830  H2  TIP3W3998      12.406 -19.001   6.691  1.00  0.00      WT1  H
+ATOM   6831  OH2 TIP3W3999       7.275 -29.271  15.205  1.00  0.00      WT1  O
+ATOM   6832  H1  TIP3W3999       7.247 -30.239  15.201  1.00  0.00      WT1  H
+ATOM   6833  H2  TIP3W3999       8.002 -29.093  14.607  1.00  0.00      WT1  H
+ATOM   6834  OH2 TIP3W4000      10.549 -15.969   5.947  1.00  0.00      WT1  O
+ATOM   6835  H1  TIP3W4000      11.033 -16.487   6.557  1.00  0.00      WT1  H
+ATOM   6836  H2  TIP3W4000       9.661 -15.996   6.297  1.00  0.00      WT1  H
+ATOM   6837  OH2 TIP3W4001      12.714 -28.876  22.096  1.00  0.00      WT1  O
+ATOM   6838  H1  TIP3W4001      12.707 -29.141  23.034  1.00  0.00      WT1  H
+ATOM   6839  H2  TIP3W4001      13.518 -29.224  21.839  1.00  0.00      WT1  H
+ATOM   6840  OH2 TIP3W4002      13.942 -26.008  15.596  1.00  0.00      WT1  O
+ATOM   6841  H1  TIP3W4002      13.948 -26.444  14.742  1.00  0.00      WT1  H
+ATOM   6842  H2  TIP3W4002      14.594 -25.275  15.405  1.00  0.00      WT1  H
+ATOM   6843  OH2 TIP3W4004       4.851 -27.934  21.739  1.00  0.00      WT1  O
+ATOM   6844  H1  TIP3W4004       5.715 -27.532  21.913  1.00  0.00      WT1  H
+ATOM   6845  H2  TIP3W4004       4.845 -28.068  20.782  1.00  0.00      WT1  H
+ATOM   6846  OH2 TIP3W4005      14.980 -28.349  16.847  1.00  0.00      WT1  O
+ATOM   6847  H1  TIP3W4005      14.229 -28.868  17.187  1.00  0.00      WT1  H
+ATOM   6848  H2  TIP3W4005      14.672 -27.412  16.754  1.00  0.00      WT1  H
+ATOM   6849  OH2 TIP3W4006       2.302 -27.770  22.769  1.00  0.00      WT1  O
+ATOM   6850  H1  TIP3W4006       3.237 -27.844  22.372  1.00  0.00      WT1  H
+ATOM   6851  H2  TIP3W4006       1.809 -28.472  22.326  1.00  0.00      WT1  H
+ATOM   6852  OH2 TIP3W4008       9.836 -19.302  12.594  1.00  0.00      WT1  O
+ATOM   6853  H1  TIP3W4008       9.402 -20.095  12.985  1.00  0.00      WT1  H
+ATOM   6854  H2  TIP3W4008      10.830 -19.447  12.701  1.00  0.00      WT1  H
+ATOM   6855  OH2 TIP3W4009      -1.252 -25.185  -6.324  1.00  0.00      WT1  O
+ATOM   6856  H1  TIP3W4009      -1.553 -25.964  -5.755  1.00  0.00      WT1  H
+ATOM   6857  H2  TIP3W4009      -0.449 -24.924  -5.950  1.00  0.00      WT1  H
+ATOM   6858  OH2 TIP3W4010      11.004  -8.350 -12.850  1.00  0.00      WT1  O
+ATOM   6859  H1  TIP3W4010      11.516  -9.053 -13.266  1.00  0.00      WT1  H
+ATOM   6860  H2  TIP3W4010      10.135  -8.542 -13.271  1.00  0.00      WT1  H
+ATOM   6861  OH2 TIP3W4011      -3.888  19.814 -17.099  1.00  0.00      WT1  O
+ATOM   6862  H1  TIP3W4011      -3.120  19.953 -17.633  1.00  0.00      WT1  H
+ATOM   6863  H2  TIP3W4011      -4.511  20.527 -17.431  1.00  0.00      WT1  H
+ATOM   6864  OH2 TIP3W4012     -13.091 -17.991 -21.215  1.00  0.00      WT1  O
+ATOM   6865  H1  TIP3W4012     -12.232 -18.204 -21.646  1.00  0.00      WT1  H
+ATOM   6866  H2  TIP3W4012     -13.421 -18.841 -21.095  1.00  0.00      WT1  H
+ATOM   6867  OH2 TIP3W4014       8.288 -31.341 -12.289  1.00  0.00      WT1  O
+ATOM   6868  H1  TIP3W4014       7.809 -32.190 -12.148  1.00  0.00      WT1  H
+ATOM   6869  H2  TIP3W4014       7.704 -30.862 -12.858  1.00  0.00      WT1  H
+ATOM   6870  OH2 TIP3W4015       2.778 -31.142 -16.060  1.00  0.00      WT1  O
+ATOM   6871  H1  TIP3W4015       2.079 -31.443 -15.404  1.00  0.00      WT1  H
+ATOM   6872  H2  TIP3W4015       3.240 -31.929 -16.149  1.00  0.00      WT1  H
+ATOM   6873  OH2 TIP3W4016       5.478 -15.459 -14.435  1.00  0.00      WT1  O
+ATOM   6874  H1  TIP3W4016       6.101 -15.725 -13.767  1.00  0.00      WT1  H
+ATOM   6875  H2  TIP3W4016       5.540 -16.150 -15.105  1.00  0.00      WT1  H
+ATOM   6876  OH2 TIP3W4017       0.479 -28.104  -9.568  1.00  0.00      WT1  O
+ATOM   6877  H1  TIP3W4017       1.108 -27.319  -9.631  1.00  0.00      WT1  H
+ATOM   6878  H2  TIP3W4017       0.688 -28.526 -10.409  1.00  0.00      WT1  H
+ATOM   6879  OH2 TIP3W4018       8.409 -20.907   0.509  1.00  0.00      WT1  O
+ATOM   6880  H1  TIP3W4018       8.067 -21.728   0.828  1.00  0.00      WT1  H
+ATOM   6881  H2  TIP3W4018       9.356 -21.151   0.297  1.00  0.00      WT1  H
+ATOM   6882  OH2 TIP3W4019      -1.010 -21.339  12.055  1.00  0.00      WT1  O
+ATOM   6883  H1  TIP3W4019      -0.730 -20.532  11.617  1.00  0.00      WT1  H
+ATOM   6884  H2  TIP3W4019      -1.729 -21.070  12.622  1.00  0.00      WT1  H
+ATOM   6885  OH2 TIP3W4020      -4.192 -10.310  12.727  1.00  0.00      WT1  O
+ATOM   6886  H1  TIP3W4020      -4.458 -10.678  13.532  1.00  0.00      WT1  H
+ATOM   6887  H2  TIP3W4020      -3.339  -9.777  12.933  1.00  0.00      WT1  H
+ATOM   6888  OH2 TIP3W4021       8.036 -26.341  -2.559  1.00  0.00      WT1  O
+ATOM   6889  H1  TIP3W4021       7.695 -26.160  -1.698  1.00  0.00      WT1  H
+ATOM   6890  H2  TIP3W4021       7.275 -26.554  -3.140  1.00  0.00      WT1  H
+ATOM   6891  OH2 TIP3W4022      12.116 -24.222  -4.112  1.00  0.00      WT1  O
+ATOM   6892  H1  TIP3W4022      11.800 -24.927  -3.599  1.00  0.00      WT1  H
+ATOM   6893  H2  TIP3W4022      11.442 -24.189  -4.883  1.00  0.00      WT1  H
+ATOM   6894  OH2 TIP3W4029      13.623  28.940 -21.482  1.00  0.00      WT1  O
+ATOM   6895  H1  TIP3W4029      13.931  29.671 -22.006  1.00  0.00      WT1  H
+ATOM   6896  H2  TIP3W4029      13.850  28.210 -22.040  1.00  0.00      WT1  H
+ATOM   6897  OH2 TIP3W4030      20.571 -23.792 -15.705  1.00  0.00      WT1  O
+ATOM   6898  H1  TIP3W4030      20.099 -24.023 -16.539  1.00  0.00      WT1  H
+ATOM   6899  H2  TIP3W4030      20.213 -22.915 -15.484  1.00  0.00      WT1  H
+ATOM   6900  OH2 TIP3W4033      -7.217   3.857 -17.583  1.00  0.00      WT1  O
+ATOM   6901  H1  TIP3W4033      -7.000   4.549 -16.977  1.00  0.00      WT1  H
+ATOM   6902  H2  TIP3W4033      -7.216   3.098 -17.028  1.00  0.00      WT1  H
+ATOM   6903  OH2 TIP3W4035       3.732 -26.382 -15.846  1.00  0.00      WT1  O
+ATOM   6904  H1  TIP3W4035       3.505 -27.045 -15.256  1.00  0.00      WT1  H
+ATOM   6905  H2  TIP3W4035       2.952 -26.241 -16.421  1.00  0.00      WT1  H
+ATOM   6906  OH2 TIP3W4036      -8.981 -27.054  -3.914  1.00  0.00      WT1  O
+ATOM   6907  H1  TIP3W4036      -8.928 -27.880  -4.382  1.00  0.00      WT1  H
+ATOM   6908  H2  TIP3W4036      -9.898 -27.040  -3.678  1.00  0.00      WT1  H
+ATOM   6909  OH2 TIP3W4037      -2.643 -23.866 -22.103  1.00  0.00      WT1  O
+ATOM   6910  H1  TIP3W4037      -2.878 -24.816 -21.925  1.00  0.00      WT1  H
+ATOM   6911  H2  TIP3W4037      -3.449 -23.374 -21.989  1.00  0.00      WT1  H
+ATOM   6912  OH2 TIP3W4038       0.935  -0.642   5.366  1.00  0.00      WT1  O
+ATOM   6913  H1  TIP3W4038       0.891  -0.555   6.361  1.00  0.00      WT1  H
+ATOM   6914  H2  TIP3W4038       0.081  -0.254   5.088  1.00  0.00      WT1  H
+ATOM   6915  OH2 TIP3W4039      -3.102 -26.588  -1.203  1.00  0.00      WT1  O
+ATOM   6916  H1  TIP3W4039      -3.400 -26.233  -0.366  1.00  0.00      WT1  H
+ATOM   6917  H2  TIP3W4039      -2.852 -25.775  -1.749  1.00  0.00      WT1  H
+ATOM   6918  OH2 TIP3W4041       3.310 -27.043   5.548  1.00  0.00      WT1  O
+ATOM   6919  H1  TIP3W4041       4.279 -26.998   5.445  1.00  0.00      WT1  H
+ATOM   6920  H2  TIP3W4041       3.076 -26.189   6.001  1.00  0.00      WT1  H
+ATOM   6921  OH2 TIP3W4042      21.201 -28.589   5.813  1.00  0.00      WT1  O
+ATOM   6922  H1  TIP3W4042      22.116 -28.549   6.082  1.00  0.00      WT1  H
+ATOM   6923  H2  TIP3W4042      20.959 -29.451   6.125  1.00  0.00      WT1  H
+ATOM   6924  OH2 TIP3W4044       0.614 -21.648  22.768  1.00  0.00      WT1  O
+ATOM   6925  H1  TIP3W4044       1.481 -22.143  22.631  1.00  0.00      WT1  H
+ATOM   6926  H2  TIP3W4044       0.004 -22.400  22.817  1.00  0.00      WT1  H
+ATOM   6927  OH2 TIP3W4046       2.882 -21.448  15.196  1.00  0.00      WT1  O
+ATOM   6928  H1  TIP3W4046       2.706 -20.553  14.943  1.00  0.00      WT1  H
+ATOM   6929  H2  TIP3W4046       2.161 -22.002  14.835  1.00  0.00      WT1  H
+ATOM   6930  OH2 TIP3W4047       1.908 -17.611  11.759  1.00  0.00      WT1  O
+ATOM   6931  H1  TIP3W4047       2.711 -18.003  11.327  1.00  0.00      WT1  H
+ATOM   6932  H2  TIP3W4047       1.178 -17.995  11.247  1.00  0.00      WT1  H
+ATOM   6933  OH2 TIP3W4053      14.639 -22.934 -16.339  1.00  0.00      WT1  O
+ATOM   6934  H1  TIP3W4053      14.381 -23.636 -16.955  1.00  0.00      WT1  H
+ATOM   6935  H2  TIP3W4053      13.813 -22.584 -15.980  1.00  0.00      WT1  H
+ATOM   6936  OH2 TIP3W4054      10.288  -7.374  -6.253  1.00  0.00      WT1  O
+ATOM   6937  H1  TIP3W4054      11.197  -7.711  -6.334  1.00  0.00      WT1  H
+ATOM   6938  H2  TIP3W4054      10.282  -7.260  -5.276  1.00  0.00      WT1  H
+ATOM   6939  OH2 TIP3W4055       5.179 -11.426 -22.340  1.00  0.00      WT1  O
+ATOM   6940  H1  TIP3W4055       4.605 -11.448 -23.155  1.00  0.00      WT1  H
+ATOM   6941  H2  TIP3W4055       4.846 -10.575 -21.946  1.00  0.00      WT1  H
+ATOM   6942  OH2 TIP3W4056       8.136 -13.087  -7.670  1.00  0.00      WT1  O
+ATOM   6943  H1  TIP3W4056       8.729 -12.426  -7.288  1.00  0.00      WT1  H
+ATOM   6944  H2  TIP3W4056       8.509 -13.145  -8.570  1.00  0.00      WT1  H
+ATOM   6945  OH2 TIP3W4057      12.026 -10.107 -16.179  1.00  0.00      WT1  O
+ATOM   6946  H1  TIP3W4057      11.908 -10.590 -17.025  1.00  0.00      WT1  H
+ATOM   6947  H2  TIP3W4057      11.914  -9.172 -16.430  1.00  0.00      WT1  H
+ATOM   6948  OH2 TIP3W4059       0.526  -5.777  -7.279  1.00  0.00      WT1  O
+ATOM   6949  H1  TIP3W4059       0.047  -5.519  -8.098  1.00  0.00      WT1  H
+ATOM   6950  H2  TIP3W4059       1.240  -6.367  -7.542  1.00  0.00      WT1  H
+ATOM   6951  OH2 TIP3W4060      12.575 -14.978 -10.071  1.00  0.00      WT1  O
+ATOM   6952  H1  TIP3W4060      12.672 -15.934 -10.181  1.00  0.00      WT1  H
+ATOM   6953  H2  TIP3W4060      12.576 -14.734 -11.046  1.00  0.00      WT1  H
+ATOM   6954  OH2 TIP3W4062       6.365 -30.964   5.286  1.00  0.00      WT1  O
+ATOM   6955  H1  TIP3W4062       7.265 -30.570   5.271  1.00  0.00      WT1  H
+ATOM   6956  H2  TIP3W4062       6.213 -31.227   4.346  1.00  0.00      WT1  H
+ATOM   6957  OH2 TIP3W4063       6.812 -10.666  19.010  1.00  0.00      WT1  O
+ATOM   6958  H1  TIP3W4063       5.879 -10.367  18.922  1.00  0.00      WT1  H
+ATOM   6959  H2  TIP3W4063       6.756 -10.821  19.931  1.00  0.00      WT1  H
+ATOM   6960  OH2 TIP3W4064      15.741  -7.372  -4.879  1.00  0.00      WT1  O
+ATOM   6961  H1  TIP3W4064      16.260  -6.916  -4.244  1.00  0.00      WT1  H
+ATOM   6962  H2  TIP3W4064      15.568  -8.247  -4.591  1.00  0.00      WT1  H
+ATOM   6963  OH2 TIP3W4065      -2.798 -18.579  10.359  1.00  0.00      WT1  O
+ATOM   6964  H1  TIP3W4065      -3.019 -17.790   9.752  1.00  0.00      WT1  H
+ATOM   6965  H2  TIP3W4065      -3.532 -19.152  10.308  1.00  0.00      WT1  H
+ATOM   6966  OH2 TIP3W4066       3.051  -4.044  13.808  1.00  0.00      WT1  O
+ATOM   6967  H1  TIP3W4066       2.440  -4.336  14.524  1.00  0.00      WT1  H
+ATOM   6968  H2  TIP3W4066       3.828  -3.662  14.270  1.00  0.00      WT1  H
+ATOM   6969  OH2 TIP3W4072      16.845 -24.710 -15.393  1.00  0.00      WT1  O
+ATOM   6970  H1  TIP3W4072      17.511 -24.460 -16.034  1.00  0.00      WT1  H
+ATOM   6971  H2  TIP3W4072      16.107 -24.072 -15.501  1.00  0.00      WT1  H
+ATOM   6972  OH2 TIP3W4074     -15.252 -14.434 -16.104  1.00  0.00      WT1  O
+ATOM   6973  H1  TIP3W4074     -15.015 -14.017 -16.994  1.00  0.00      WT1  H
+ATOM   6974  H2  TIP3W4074     -16.053 -14.963 -16.309  1.00  0.00      WT1  H
+ATOM   6975  OH2 TIP3W4076       3.522 -16.346 -11.555  1.00  0.00      WT1  O
+ATOM   6976  H1  TIP3W4076       3.597 -15.823 -12.387  1.00  0.00      WT1  H
+ATOM   6977  H2  TIP3W4076       3.731 -15.723 -10.893  1.00  0.00      WT1  H
+ATOM   6978  OH2 TIP3W4077      -8.674 -21.367  -5.811  1.00  0.00      WT1  O
+ATOM   6979  H1  TIP3W4077      -8.673 -21.475  -6.771  1.00  0.00      WT1  H
+ATOM   6980  H2  TIP3W4077      -8.974 -20.472  -5.676  1.00  0.00      WT1  H
+ATOM   6981  OH2 TIP3W4080       6.076  -5.305  10.645  1.00  0.00      WT1  O
+ATOM   6982  H1  TIP3W4080       5.918  -4.406  10.416  1.00  0.00      WT1  H
+ATOM   6983  H2  TIP3W4080       6.433  -5.597   9.830  1.00  0.00      WT1  H
+ATOM   6984  OH2 TIP3W4082       3.640 -23.217  11.684  1.00  0.00      WT1  O
+ATOM   6985  H1  TIP3W4082       3.672 -24.135  11.768  1.00  0.00      WT1  H
+ATOM   6986  H2  TIP3W4082       4.549 -22.983  11.473  1.00  0.00      WT1  H
+ATOM   6987  OH2 TIP3W4084       9.194 -23.653   2.105  1.00  0.00      WT1  O
+ATOM   6988  H1  TIP3W4084       9.979 -23.551   1.529  1.00  0.00      WT1  H
+ATOM   6989  H2  TIP3W4084       9.502 -23.455   3.010  1.00  0.00      WT1  H
+ATOM   6990  OH2 TIP3W4085       0.190  -9.281  15.296  1.00  0.00      WT1  O
+ATOM   6991  H1  TIP3W4085      -0.056  -9.110  16.220  1.00  0.00      WT1  H
+ATOM   6992  H2  TIP3W4085       1.138  -9.576  15.382  1.00  0.00      WT1  H
+ATOM   6993  OH2 TIP3W4086      11.943  -1.613  19.333  1.00  0.00      WT1  O
+ATOM   6994  H1  TIP3W4086      12.724  -2.145  19.373  1.00  0.00      WT1  H
+ATOM   6995  H2  TIP3W4086      11.321  -2.074  19.909  1.00  0.00      WT1  H
+ATOM   6996  OH2 TIP3W4088       5.041   4.294  19.769  1.00  0.00      WT1  O
+ATOM   6997  H1  TIP3W4088       5.084   3.817  20.584  1.00  0.00      WT1  H
+ATOM   6998  H2  TIP3W4088       5.347   5.130  20.004  1.00  0.00      WT1  H
+ATOM   6999  OH2 TIP3W4089       7.145 -14.191  21.529  1.00  0.00      WT1  O
+ATOM   7000  H1  TIP3W4089       7.325 -13.824  20.654  1.00  0.00      WT1  H
+ATOM   7001  H2  TIP3W4089       6.909 -15.112  21.409  1.00  0.00      WT1  H
+ATOM   7002  OH2 TIP3W4091       4.231  -5.814  19.828  1.00  0.00      WT1  O
+ATOM   7003  H1  TIP3W4091       5.085  -6.026  19.301  1.00  0.00      WT1  H
+ATOM   7004  H2  TIP3W4091       3.965  -6.671  20.265  1.00  0.00      WT1  H
+ATOM   7005  OH2 TIP3W4093       9.714  -1.905 -18.118  1.00  0.00      WT1  O
+ATOM   7006  H1  TIP3W4093       9.419  -2.248 -18.937  1.00  0.00      WT1  H
+ATOM   7007  H2  TIP3W4093       9.328  -1.032 -18.011  1.00  0.00      WT1  H
+ATOM   7008  OH2 TIP3W4096      10.929 -12.792   2.754  1.00  0.00      WT1  O
+ATOM   7009  H1  TIP3W4096      11.090 -13.035   3.657  1.00  0.00      WT1  H
+ATOM   7010  H2  TIP3W4096      11.445 -11.983   2.608  1.00  0.00      WT1  H
+ATOM   7011  OH2 TIP3W4097      -0.611  -2.271 -19.828  1.00  0.00      WT1  O
+ATOM   7012  H1  TIP3W4097      -0.847  -2.537 -18.952  1.00  0.00      WT1  H
+ATOM   7013  H2  TIP3W4097      -0.819  -1.273 -19.917  1.00  0.00      WT1  H
+ATOM   7014  OH2 TIP3W4098      11.399 -20.087 -14.227  1.00  0.00      WT1  O
+ATOM   7015  H1  TIP3W4098      11.003 -20.346 -13.376  1.00  0.00      WT1  H
+ATOM   7016  H2  TIP3W4098      11.731 -20.899 -14.664  1.00  0.00      WT1  H
+ATOM   7017  OH2 TIP3W4099       7.947 -22.642  -4.446  1.00  0.00      WT1  O
+ATOM   7018  H1  TIP3W4099       7.981 -21.707  -4.252  1.00  0.00      WT1  H
+ATOM   7019  H2  TIP3W4099       7.005 -22.868  -4.545  1.00  0.00      WT1  H
+ATOM   7020  OH2 TIP3W4100       9.755  26.544 -15.285  1.00  0.00      WT1  O
+ATOM   7021  H1  TIP3W4100       9.579  26.609 -16.248  1.00  0.00      WT1  H
+ATOM   7022  H2  TIP3W4100      10.488  25.943 -15.276  1.00  0.00      WT1  H
+ATOM   7023  OH2 TIP3W4101      17.735  -6.708  -6.786  1.00  0.00      WT1  O
+ATOM   7024  H1  TIP3W4101      17.960  -7.623  -6.462  1.00  0.00      WT1  H
+ATOM   7025  H2  TIP3W4101      16.881  -6.553  -6.368  1.00  0.00      WT1  H
+ATOM   7026  OH2 TIP3W4103       9.953 -15.729   9.337  1.00  0.00      WT1  O
+ATOM   7027  H1  TIP3W4103       9.223 -15.141   9.615  1.00  0.00      WT1  H
+ATOM   7028  H2  TIP3W4103      10.613 -15.663  10.026  1.00  0.00      WT1  H
+ATOM   7029  OH2 TIP3W4104      -5.306 -18.220  -0.866  1.00  0.00      WT1  O
+ATOM   7030  H1  TIP3W4104      -5.660 -18.558  -1.701  1.00  0.00      WT1  H
+ATOM   7031  H2  TIP3W4104      -4.395 -18.587  -0.886  1.00  0.00      WT1  H
+ATOM   7032  OH2 TIP3W4105       5.378  -2.703  14.865  1.00  0.00      WT1  O
+ATOM   7033  H1  TIP3W4105       5.531  -2.034  15.511  1.00  0.00      WT1  H
+ATOM   7034  H2  TIP3W4105       6.206  -2.812  14.493  1.00  0.00      WT1  H
+ATOM   7035  OH2 TIP3W4106       8.978 -19.720  16.481  1.00  0.00      WT1  O
+ATOM   7036  H1  TIP3W4106       8.218 -19.716  17.067  1.00  0.00      WT1  H
+ATOM   7037  H2  TIP3W4106       8.721 -19.113  15.765  1.00  0.00      WT1  H
+ATOM   7038  OH2 TIP3W4107      12.876   3.908  18.956  1.00  0.00      WT1  O
+ATOM   7039  H1  TIP3W4107      13.268   4.746  19.285  1.00  0.00      WT1  H
+ATOM   7040  H2  TIP3W4107      12.511   3.467  19.721  1.00  0.00      WT1  H
+ATOM   7041  OH2 TIP3W4109       5.425 -17.676  17.419  1.00  0.00      WT1  O
+ATOM   7042  H1  TIP3W4109       6.013 -18.416  17.721  1.00  0.00      WT1  H
+ATOM   7043  H2  TIP3W4109       4.556 -17.840  17.831  1.00  0.00      WT1  H
+ATOM   7044  OH2 TIP3W4110      17.853  -3.381  14.189  1.00  0.00      WT1  O
+ATOM   7045  H1  TIP3W4110      18.207  -4.299  14.043  1.00  0.00      WT1  H
+ATOM   7046  H2  TIP3W4110      17.539  -3.545  15.094  1.00  0.00      WT1  H
+ATOM   7047  OH2 TIP3W4111       3.024 -13.318  12.400  1.00  0.00      WT1  O
+ATOM   7048  H1  TIP3W4111       2.306 -12.709  12.179  1.00  0.00      WT1  H
+ATOM   7049  H2  TIP3W4111       2.521 -14.082  12.765  1.00  0.00      WT1  H
+ATOM   7050  OH2 TIP3W4116       5.728  -1.373 -16.682  1.00  0.00      WT1  O
+ATOM   7051  H1  TIP3W4116       6.391  -1.594 -16.024  1.00  0.00      WT1  H
+ATOM   7052  H2  TIP3W4116       5.125  -2.174 -16.607  1.00  0.00      WT1  H
+ATOM   7053  OH2 TIP3W4119      20.950  -0.730  -8.036  1.00  0.00      WT1  O
+ATOM   7054  H1  TIP3W4119      21.585  -0.054  -7.665  1.00  0.00      WT1  H
+ATOM   7055  H2  TIP3W4119      20.320  -0.846  -7.279  1.00  0.00      WT1  H
+ATOM   7056  OH2 TIP3W4120      16.286  -2.242 -10.543  1.00  0.00      WT1  O
+ATOM   7057  H1  TIP3W4120      16.747  -3.085 -10.375  1.00  0.00      WT1  H
+ATOM   7058  H2  TIP3W4120      16.779  -1.809 -11.301  1.00  0.00      WT1  H
+ATOM   7059  OH2 TIP3W4121       6.311 -13.893 -12.043  1.00  0.00      WT1  O
+ATOM   7060  H1  TIP3W4121       6.294 -14.339 -11.196  1.00  0.00      WT1  H
+ATOM   7061  H2  TIP3W4121       5.301 -13.730 -12.176  1.00  0.00      WT1  H
+ATOM   7062  OH2 TIP3W4122       9.446  -9.873   6.638  1.00  0.00      WT1  O
+ATOM   7063  H1  TIP3W4122      10.340 -10.145   6.791  1.00  0.00      WT1  H
+ATOM   7064  H2  TIP3W4122       9.366  -9.930   5.647  1.00  0.00      WT1  H
+ATOM   7065  OH2 TIP3W4123      16.055  -3.660  -6.591  1.00  0.00      WT1  O
+ATOM   7066  H1  TIP3W4123      15.083  -3.693  -6.752  1.00  0.00      WT1  H
+ATOM   7067  H2  TIP3W4123      16.400  -3.994  -7.425  1.00  0.00      WT1  H
+ATOM   7068  OH2 TIP3W4124       8.339  -2.318  17.860  1.00  0.00      WT1  O
+ATOM   7069  H1  TIP3W4124       8.996  -1.536  17.791  1.00  0.00      WT1  H
+ATOM   7070  H2  TIP3W4124       8.125  -2.497  16.978  1.00  0.00      WT1  H
+ATOM   7071  OH2 TIP3W4126       1.798  -0.454  16.857  1.00  0.00      WT1  O
+ATOM   7072  H1  TIP3W4126       2.290  -0.279  16.019  1.00  0.00      WT1  H
+ATOM   7073  H2  TIP3W4126       2.418  -0.089  17.508  1.00  0.00      WT1  H
+ATOM   7074  OH2 TIP3W4127       5.915 -10.248   8.210  1.00  0.00      WT1  O
+ATOM   7075  H1  TIP3W4127       6.370  -9.955   9.010  1.00  0.00      WT1  H
+ATOM   7076  H2  TIP3W4127       5.188  -9.566   8.039  1.00  0.00      WT1  H
+ATOM   7077  OH2 TIP3W4129      13.562  -1.397  21.903  1.00  0.00      WT1  O
+ATOM   7078  H1  TIP3W4129      13.285  -2.270  21.634  1.00  0.00      WT1  H
+ATOM   7079  H2  TIP3W4129      13.572  -0.874  21.063  1.00  0.00      WT1  H
+ATOM   7080  OH2 TIP3W4131      13.935 -11.136  18.311  1.00  0.00      WT1  O
+ATOM   7081  H1  TIP3W4131      13.913 -10.408  17.706  1.00  0.00      WT1  H
+ATOM   7082  H2  TIP3W4131      13.046 -11.377  18.393  1.00  0.00      WT1  H
+ATOM   7083  OH2 TIP3W4138       5.458 -14.007 -20.672  1.00  0.00      WT1  O
+ATOM   7084  H1  TIP3W4138       5.341 -13.277 -21.419  1.00  0.00      WT1  H
+ATOM   7085  H2  TIP3W4138       4.573 -14.230 -20.379  1.00  0.00      WT1  H
+ATOM   7086  OH2 TIP3W4139       3.895  -4.854 -14.165  1.00  0.00      WT1  O
+ATOM   7087  H1  TIP3W4139       3.418  -5.026 -13.290  1.00  0.00      WT1  H
+ATOM   7088  H2  TIP3W4139       3.343  -5.329 -14.812  1.00  0.00      WT1  H
+ATOM   7089  OH2 TIP3W4141      -0.866 -11.419 -15.141  1.00  0.00      WT1  O
+ATOM   7090  H1  TIP3W4141      -0.439 -11.916 -14.414  1.00  0.00      WT1  H
+ATOM   7091  H2  TIP3W4141      -0.100 -11.034 -15.572  1.00  0.00      WT1  H
+ATOM   7092  OH2 TIP3W4142      16.684  -6.832 -20.637  1.00  0.00      WT1  O
+ATOM   7093  H1  TIP3W4142      16.152  -7.552 -20.980  1.00  0.00      WT1  H
+ATOM   7094  H2  TIP3W4142      16.043  -6.084 -20.809  1.00  0.00      WT1  H
+ATOM   7095  OH2 TIP3W4143       4.015 -11.258 -10.539  1.00  0.00      WT1  O
+ATOM   7096  H1  TIP3W4143       4.543 -10.525 -10.214  1.00  0.00      WT1  H
+ATOM   7097  H2  TIP3W4143       4.320 -12.014 -10.056  1.00  0.00      WT1  H
+ATOM   7098  OH2 TIP3W4144       8.510 -25.631   0.463  1.00  0.00      WT1  O
+ATOM   7099  H1  TIP3W4144       9.402 -25.883   0.071  1.00  0.00      WT1  H
+ATOM   7100  H2  TIP3W4144       8.737 -25.014   1.142  1.00  0.00      WT1  H
+ATOM   7101  OH2 TIP3W4145       1.551 -18.530  17.632  1.00  0.00      WT1  O
+ATOM   7102  H1  TIP3W4145       2.135 -19.304  17.539  1.00  0.00      WT1  H
+ATOM   7103  H2  TIP3W4145       1.544 -18.228  16.678  1.00  0.00      WT1  H
+ATOM   7104  OH2 TIP3W4146       9.458  -4.116   3.536  1.00  0.00      WT1  O
+ATOM   7105  H1  TIP3W4146      10.311  -4.294   2.933  1.00  0.00      WT1  H
+ATOM   7106  H2  TIP3W4146       9.236  -3.159   3.431  1.00  0.00      WT1  H
+ATOM   7107  OH2 TIP3W4148       8.267  -0.764  13.688  1.00  0.00      WT1  O
+ATOM   7108  H1  TIP3W4148       7.781   0.104  13.630  1.00  0.00      WT1  H
+ATOM   7109  H2  TIP3W4148       9.121  -0.457  14.071  1.00  0.00      WT1  H
+ATOM   7110  OH2 TIP3W4150       0.585  -0.489  12.220  1.00  0.00      WT1  O
+ATOM   7111  H1  TIP3W4150       0.631  -1.331  11.778  1.00  0.00      WT1  H
+ATOM   7112  H2  TIP3W4150       1.537  -0.163  12.159  1.00  0.00      WT1  H
+ATOM   7113  OH2 TIP3W4151      11.665  -9.531  11.087  1.00  0.00      WT1  O
+ATOM   7114  H1  TIP3W4151      11.561 -10.481  11.065  1.00  0.00      WT1  H
+ATOM   7115  H2  TIP3W4151      10.791  -9.157  10.929  1.00  0.00      WT1  H
+ATOM   7116  OH2 TIP3W4152      -0.154 -16.961  19.056  1.00  0.00      WT1  O
+ATOM   7117  H1  TIP3W4152       0.625 -17.275  18.569  1.00  0.00      WT1  H
+ATOM   7118  H2  TIP3W4152      -0.723 -16.511  18.390  1.00  0.00      WT1  H
+ATOM   7119  OH2 TIP3W4157       4.521  -3.929 -17.210  1.00  0.00      WT1  O
+ATOM   7120  H1  TIP3W4157       5.044  -4.733 -17.455  1.00  0.00      WT1  H
+ATOM   7121  H2  TIP3W4157       3.638  -4.190 -17.338  1.00  0.00      WT1  H
+ATOM   7122  OH2 TIP3W4158       2.357   7.405 -19.914  1.00  0.00      WT1  O
+ATOM   7123  H1  TIP3W4158       2.254   6.469 -20.045  1.00  0.00      WT1  H
+ATOM   7124  H2  TIP3W4158       3.315   7.522 -20.026  1.00  0.00      WT1  H
+ATOM   7125  OH2 TIP3W4159      -3.116   9.306 -14.699  1.00  0.00      WT1  O
+ATOM   7126  H1  TIP3W4159      -3.472   8.433 -14.714  1.00  0.00      WT1  H
+ATOM   7127  H2  TIP3W4159      -2.774   9.538 -13.796  1.00  0.00      WT1  H
+ATOM   7128  OH2 TIP3W4161       8.570  -7.974 -22.077  1.00  0.00      WT1  O
+ATOM   7129  H1  TIP3W4161       8.260  -8.226 -21.192  1.00  0.00      WT1  H
+ATOM   7130  H2  TIP3W4161       9.310  -8.576 -22.117  1.00  0.00      WT1  H
+ATOM   7131  OH2 TIP3W4164      18.180 -14.032   5.976  1.00  0.00      WT1  O
+ATOM   7132  H1  TIP3W4164      18.948 -13.948   5.423  1.00  0.00      WT1  H
+ATOM   7133  H2  TIP3W4164      17.993 -14.974   5.781  1.00  0.00      WT1  H
+ATOM   7134  OH2 TIP3W4165       7.288  -4.284  -4.587  1.00  0.00      WT1  O
+ATOM   7135  H1  TIP3W4165       6.429  -4.194  -4.143  1.00  0.00      WT1  H
+ATOM   7136  H2  TIP3W4165       7.912  -3.942  -3.961  1.00  0.00      WT1  H
+ATOM   7137  OH2 TIP3W4166      12.947  -8.189  13.233  1.00  0.00      WT1  O
+ATOM   7138  H1  TIP3W4166      12.325  -7.583  12.768  1.00  0.00      WT1  H
+ATOM   7139  H2  TIP3W4166      12.702  -9.035  12.807  1.00  0.00      WT1  H
+ATOM   7140  OH2 TIP3W4168      12.739   6.825  10.845  1.00  0.00      WT1  O
+ATOM   7141  H1  TIP3W4168      13.624   6.460  10.836  1.00  0.00      WT1  H
+ATOM   7142  H2  TIP3W4168      12.816   7.413  11.609  1.00  0.00      WT1  H
+ATOM   7143  OH2 TIP3W4170       6.242  -0.341  16.245  1.00  0.00      WT1  O
+ATOM   7144  H1  TIP3W4170       6.349   0.282  15.497  1.00  0.00      WT1  H
+ATOM   7145  H2  TIP3W4170       6.374   0.214  16.976  1.00  0.00      WT1  H
+ATOM   7146  OH2 TIP3W4171      13.115   0.768  19.996  1.00  0.00      WT1  O
+ATOM   7147  H1  TIP3W4171      12.652   0.017  19.577  1.00  0.00      WT1  H
+ATOM   7148  H2  TIP3W4171      12.404   1.375  20.219  1.00  0.00      WT1  H
+ATOM   7149  OH2 TIP3W4179       4.258  -8.909 -21.216  1.00  0.00      WT1  O
+ATOM   7150  H1  TIP3W4179       4.057  -7.988 -21.057  1.00  0.00      WT1  H
+ATOM   7151  H2  TIP3W4179       3.951  -9.389 -20.407  1.00  0.00      WT1  H
+ATOM   7152  OH2 TIP3W4181       2.954  -1.409 -19.862  1.00  0.00      WT1  O
+ATOM   7153  H1  TIP3W4181       3.086  -0.457 -19.671  1.00  0.00      WT1  H
+ATOM   7154  H2  TIP3W4181       3.825  -1.749 -19.655  1.00  0.00      WT1  H
+ATOM   7155  OH2 TIP3W4182      10.000   9.383  -7.707  1.00  0.00      WT1  O
+ATOM   7156  H1  TIP3W4182      10.790   9.554  -8.247  1.00  0.00      WT1  H
+ATOM   7157  H2  TIP3W4182      10.215   8.475  -7.391  1.00  0.00      WT1  H
+ATOM   7158  OH2 TIP3W4183      12.192  10.368  -9.220  1.00  0.00      WT1  O
+ATOM   7159  H1  TIP3W4183      12.942  10.322  -8.555  1.00  0.00      WT1  H
+ATOM   7160  H2  TIP3W4183      12.605  10.393 -10.112  1.00  0.00      WT1  H
+ATOM   7161  OH2 TIP3W4184       0.764  -6.981 -20.545  1.00  0.00      WT1  O
+ATOM   7162  H1  TIP3W4184       1.550  -6.740 -21.119  1.00  0.00      WT1  H
+ATOM   7163  H2  TIP3W4184       0.099  -6.249 -20.844  1.00  0.00      WT1  H
+ATOM   7164  OH2 TIP3W4185      -1.225  -5.782   8.384  1.00  0.00      WT1  O
+ATOM   7165  H1  TIP3W4185      -1.515  -6.523   8.955  1.00  0.00      WT1  H
+ATOM   7166  H2  TIP3W4185      -1.792  -5.025   8.657  1.00  0.00      WT1  H
+ATOM   7167  OH2 TIP3W4188      -2.550   1.575  16.443  1.00  0.00      WT1  O
+ATOM   7168  H1  TIP3W4188      -2.383   2.506  16.562  1.00  0.00      WT1  H
+ATOM   7169  H2  TIP3W4188      -1.872   1.330  15.788  1.00  0.00      WT1  H
+ATOM   7170  OH2 TIP3W4190       5.844  10.410  16.325  1.00  0.00      WT1  O
+ATOM   7171  H1  TIP3W4190       6.117  10.500  17.238  1.00  0.00      WT1  H
+ATOM   7172  H2  TIP3W4190       6.692  10.727  15.886  1.00  0.00      WT1  H
+ATOM   7173  OH2 TIP3W4191      15.242  -3.546  -1.234  1.00  0.00      WT1  O
+ATOM   7174  H1  TIP3W4191      15.229  -3.140  -2.091  1.00  0.00      WT1  H
+ATOM   7175  H2  TIP3W4191      14.798  -2.870  -0.750  1.00  0.00      WT1  H
+ATOM   7176  OH2 TIP3W4194       6.255  15.116   0.359  1.00  0.00      WT1  O
+ATOM   7177  H1  TIP3W4194       5.687  14.892   1.168  1.00  0.00      WT1  H
+ATOM   7178  H2  TIP3W4194       7.095  14.590   0.498  1.00  0.00      WT1  H
+ATOM   7179  OH2 TIP3W4198      12.375   5.810 -18.284  1.00  0.00      WT1  O
+ATOM   7180  H1  TIP3W4198      13.042   6.512 -18.520  1.00  0.00      WT1  H
+ATOM   7181  H2  TIP3W4198      11.537   6.188 -18.630  1.00  0.00      WT1  H
+ATOM   7182  OH2 TIP3W4200      19.174  10.443 -18.061  1.00  0.00      WT1  O
+ATOM   7183  H1  TIP3W4200      19.892  10.145 -18.587  1.00  0.00      WT1  H
+ATOM   7184  H2  TIP3W4200      18.626  10.867 -18.706  1.00  0.00      WT1  H
+ATOM   7185  OH2 TIP3W4201      14.317  -8.855 -20.179  1.00  0.00      WT1  O
+ATOM   7186  H1  TIP3W4201      14.468  -9.258 -19.338  1.00  0.00      WT1  H
+ATOM   7187  H2  TIP3W4201      14.257  -7.889 -19.990  1.00  0.00      WT1  H
+ATOM   7188  OH2 TIP3W4202       1.434  -8.960 -14.548  1.00  0.00      WT1  O
+ATOM   7189  H1  TIP3W4202       2.009  -9.221 -13.852  1.00  0.00      WT1  H
+ATOM   7190  H2  TIP3W4202       0.562  -8.873 -14.053  1.00  0.00      WT1  H
+ATOM   7191  OH2 TIP3W4206       9.077  13.509  -2.018  1.00  0.00      WT1  O
+ATOM   7192  H1  TIP3W4206       9.100  12.774  -1.315  1.00  0.00      WT1  H
+ATOM   7193  H2  TIP3W4206       8.708  13.045  -2.866  1.00  0.00      WT1  H
+ATOM   7194  OH2 TIP3W4207      14.104   8.972  -7.324  1.00  0.00      WT1  O
+ATOM   7195  H1  TIP3W4207      15.050   9.134  -7.541  1.00  0.00      WT1  H
+ATOM   7196  H2  TIP3W4207      13.877   8.133  -7.801  1.00  0.00      WT1  H
+ATOM   7197  OH2 TIP3W4208      13.454   6.238   6.943  1.00  0.00      WT1  O
+ATOM   7198  H1  TIP3W4208      13.232   5.844   6.095  1.00  0.00      WT1  H
+ATOM   7199  H2  TIP3W4208      14.157   5.674   7.230  1.00  0.00      WT1  H
+ATOM   7200  OH2 TIP3W4209      15.280   3.975   7.500  1.00  0.00      WT1  O
+ATOM   7201  H1  TIP3W4209      14.401   3.661   7.333  1.00  0.00      WT1  H
+ATOM   7202  H2  TIP3W4209      15.418   3.707   8.417  1.00  0.00      WT1  H
+ATOM   7203  OH2 TIP3W4210      21.999   9.501  13.627  1.00  0.00      WT1  O
+ATOM   7204  H1  TIP3W4210      21.770   9.031  14.496  1.00  0.00      WT1  H
+ATOM   7205  H2  TIP3W4210      22.439   8.777  13.111  1.00  0.00      WT1  H
+ATOM   7206  OH2 TIP3W4211      10.605   7.181   8.927  1.00  0.00      WT1  O
+ATOM   7207  H1  TIP3W4211      11.102   7.105   8.082  1.00  0.00      WT1  H
+ATOM   7208  H2  TIP3W4211      11.266   7.247   9.692  1.00  0.00      WT1  H
+ATOM   7209  OH2 TIP3W4212      11.704   8.212  21.179  1.00  0.00      WT1  O
+ATOM   7210  H1  TIP3W4212      11.031   7.732  21.664  1.00  0.00      WT1  H
+ATOM   7211  H2  TIP3W4212      12.175   8.668  21.912  1.00  0.00      WT1  H
+ATOM   7212  OH2 TIP3W4213      14.030  11.805  17.898  1.00  0.00      WT1  O
+ATOM   7213  H1  TIP3W4213      13.766  12.590  18.429  1.00  0.00      WT1  H
+ATOM   7214  H2  TIP3W4213      13.753  11.064  18.523  1.00  0.00      WT1  H
+ATOM   7215  OH2 TIP3W4214       5.494  18.744  21.832  1.00  0.00      WT1  O
+ATOM   7216  H1  TIP3W4214       5.172  19.373  21.203  1.00  0.00      WT1  H
+ATOM   7217  H2  TIP3W4214       5.008  17.923  21.558  1.00  0.00      WT1  H
+ATOM   7218  OH2 TIP3W4215       2.755   1.640  11.981  1.00  0.00      WT1  O
+ATOM   7219  H1  TIP3W4215       2.441   2.412  11.385  1.00  0.00      WT1  H
+ATOM   7220  H2  TIP3W4215       3.200   1.103  11.308  1.00  0.00      WT1  H
+ATOM   7221  OH2 TIP3W4216      11.105  -3.211  21.325  1.00  0.00      WT1  O
+ATOM   7222  H1  TIP3W4216      10.227  -3.131  21.648  1.00  0.00      WT1  H
+ATOM   7223  H2  TIP3W4216      11.570  -3.535  22.113  1.00  0.00      WT1  H
+ATOM   7224  OH2 TIP3W4218      20.435   2.257 -14.396  1.00  0.00      WT1  O
+ATOM   7225  H1  TIP3W4218      21.302   2.064 -13.947  1.00  0.00      WT1  H
+ATOM   7226  H2  TIP3W4218      20.629   2.645 -15.248  1.00  0.00      WT1  H
+ATOM   7227  OH2 TIP3W4219      -7.473   1.861 -15.759  1.00  0.00      WT1  O
+ATOM   7228  H1  TIP3W4219      -8.036   1.100 -15.539  1.00  0.00      WT1  H
+ATOM   7229  H2  TIP3W4219      -7.397   2.295 -14.879  1.00  0.00      WT1  H
+ATOM   7230  OH2 TIP3W4224       3.428   9.438 -18.035  1.00  0.00      WT1  O
+ATOM   7231  H1  TIP3W4224       2.486   9.776 -18.054  1.00  0.00      WT1  H
+ATOM   7232  H2  TIP3W4224       3.247   8.597 -18.468  1.00  0.00      WT1  H
+ATOM   7233  OH2 TIP3W4225       7.989   3.781  -8.797  1.00  0.00      WT1  O
+ATOM   7234  H1  TIP3W4225       7.907   3.164  -9.586  1.00  0.00      WT1  H
+ATOM   7235  H2  TIP3W4225       8.139   4.673  -9.214  1.00  0.00      WT1  H
+ATOM   7236  OH2 TIP3W4226       2.139  15.668 -13.396  1.00  0.00      WT1  O
+ATOM   7237  H1  TIP3W4226       1.332  15.858 -13.879  1.00  0.00      WT1  H
+ATOM   7238  H2  TIP3W4226       1.971  14.855 -12.958  1.00  0.00      WT1  H
+ATOM   7239  OH2 TIP3W4227       0.369  10.097 -11.663  1.00  0.00      WT1  O
+ATOM   7240  H1  TIP3W4227       0.483  10.974 -12.122  1.00  0.00      WT1  H
+ATOM   7241  H2  TIP3W4227       0.806   9.530 -12.315  1.00  0.00      WT1  H
+ATOM   7242  OH2 TIP3W4228       6.181   9.446   6.116  1.00  0.00      WT1  O
+ATOM   7243  H1  TIP3W4228       5.632  10.076   5.533  1.00  0.00      WT1  H
+ATOM   7244  H2  TIP3W4228       6.298   8.662   5.556  1.00  0.00      WT1  H
+ATOM   7245  OH2 TIP3W4229      13.139  13.373  -9.362  1.00  0.00      WT1  O
+ATOM   7246  H1  TIP3W4229      13.930  12.714  -9.348  1.00  0.00      WT1  H
+ATOM   7247  H2  TIP3W4229      12.743  13.128  -8.527  1.00  0.00      WT1  H
+ATOM   7248  OH2 TIP3W4231       7.336   4.548   7.954  1.00  0.00      WT1  O
+ATOM   7249  H1  TIP3W4231       8.147   4.418   8.417  1.00  0.00      WT1  H
+ATOM   7250  H2  TIP3W4231       6.665   4.380   8.633  1.00  0.00      WT1  H
+ATOM   7251  OH2 TIP3W4232      -1.152  11.244   6.797  1.00  0.00      WT1  O
+ATOM   7252  H1  TIP3W4232      -1.442  10.378   6.594  1.00  0.00      WT1  H
+ATOM   7253  H2  TIP3W4232      -1.242  11.230   7.787  1.00  0.00      WT1  H
+ATOM   7254  OH2 TIP3W4233      16.288   9.732   7.201  1.00  0.00      WT1  O
+ATOM   7255  H1  TIP3W4233      16.794   9.054   6.729  1.00  0.00      WT1  H
+ATOM   7256  H2  TIP3W4233      16.415  10.559   6.668  1.00  0.00      WT1  H
+ATOM   7257  OH2 TIP3W4234      -6.277   8.028  11.897  1.00  0.00      WT1  O
+ATOM   7258  H1  TIP3W4234      -6.421   7.562  12.757  1.00  0.00      WT1  H
+ATOM   7259  H2  TIP3W4234      -5.748   8.845  12.057  1.00  0.00      WT1  H
+ATOM   7260  OH2 TIP3W4236      -3.740   8.230  16.616  1.00  0.00      WT1  O
+ATOM   7261  H1  TIP3W4236      -4.561   8.300  17.176  1.00  0.00      WT1  H
+ATOM   7262  H2  TIP3W4236      -3.148   8.932  16.904  1.00  0.00      WT1  H
+ATOM   7263  OH2 TIP3W4245      15.451  14.865  -9.398  1.00  0.00      WT1  O
+ATOM   7264  H1  TIP3W4245      14.522  14.481  -9.376  1.00  0.00      WT1  H
+ATOM   7265  H2  TIP3W4245      15.473  15.217 -10.318  1.00  0.00      WT1  H
+ATOM   7266  OH2 TIP3W4246       4.519  20.254 -16.695  1.00  0.00      WT1  O
+ATOM   7267  H1  TIP3W4246       4.212  19.317 -16.700  1.00  0.00      WT1  H
+ATOM   7268  H2  TIP3W4246       4.584  20.474 -17.616  1.00  0.00      WT1  H
+ATOM   7269  OH2 TIP3W4247       4.771   3.625 -15.037  1.00  0.00      WT1  O
+ATOM   7270  H1  TIP3W4247       5.287   2.864 -14.674  1.00  0.00      WT1  H
+ATOM   7271  H2  TIP3W4247       4.943   3.560 -16.030  1.00  0.00      WT1  H
+ATOM   7272  OH2 TIP3W4248       1.559  11.589 -14.015  1.00  0.00      WT1  O
+ATOM   7273  H1  TIP3W4248       0.953  12.269 -14.308  1.00  0.00      WT1  H
+ATOM   7274  H2  TIP3W4248       2.468  11.952 -14.215  1.00  0.00      WT1  H
+ATOM   7275  OH2 TIP3W4249      19.299  10.972   0.086  1.00  0.00      WT1  O
+ATOM   7276  H1  TIP3W4249      19.755  11.297  -0.695  1.00  0.00      WT1  H
+ATOM   7277  H2  TIP3W4249      18.504  10.552  -0.241  1.00  0.00      WT1  H
+ATOM   7278  OH2 TIP3W4250      16.392  18.408   8.617  1.00  0.00      WT1  O
+ATOM   7279  H1  TIP3W4250      16.117  18.918   9.347  1.00  0.00      WT1  H
+ATOM   7280  H2  TIP3W4250      15.548  18.108   8.234  1.00  0.00      WT1  H
+ATOM   7281  OH2 TIP3W4251      14.464   3.386  -3.153  1.00  0.00      WT1  O
+ATOM   7282  H1  TIP3W4251      14.370   2.579  -3.712  1.00  0.00      WT1  H
+ATOM   7283  H2  TIP3W4251      13.920   3.153  -2.348  1.00  0.00      WT1  H
+ATOM   7284  OH2 TIP3W4252       5.542  21.637   9.756  1.00  0.00      WT1  O
+ATOM   7285  H1  TIP3W4252       5.322  20.882   9.107  1.00  0.00      WT1  H
+ATOM   7286  H2  TIP3W4252       6.461  21.484  10.000  1.00  0.00      WT1  H
+ATOM   7287  OH2 TIP3W4254       6.432  27.221  18.797  1.00  0.00      WT1  O
+ATOM   7288  H1  TIP3W4254       6.910  27.976  19.269  1.00  0.00      WT1  H
+ATOM   7289  H2  TIP3W4254       5.523  27.556  18.899  1.00  0.00      WT1  H
+ATOM   7290  OH2 TIP3W4255       4.887   8.000  18.667  1.00  0.00      WT1  O
+ATOM   7291  H1  TIP3W4255       4.842   7.340  17.949  1.00  0.00      WT1  H
+ATOM   7292  H2  TIP3W4255       5.253   8.789  18.267  1.00  0.00      WT1  H
+ATOM   7293  OH2 TIP3W4260      14.421   2.413  22.433  1.00  0.00      WT1  O
+ATOM   7294  H1  TIP3W4260      13.603   2.123  22.088  1.00  0.00      WT1  H
+ATOM   7295  H2  TIP3W4260      14.640   1.573  22.852  1.00  0.00      WT1  H
+ATOM   7296  OH2 TIP3W4262       7.018  15.722 -21.086  1.00  0.00      WT1  O
+ATOM   7297  H1  TIP3W4262       6.178  15.723 -20.590  1.00  0.00      WT1  H
+ATOM   7298  H2  TIP3W4262       7.057  16.688 -21.307  1.00  0.00      WT1  H
+ATOM   7299  OH2 TIP3W4264       4.771  17.368 -22.668  1.00  0.00      WT1  O
+ATOM   7300  H1  TIP3W4264       4.656  16.568 -23.172  1.00  0.00      WT1  H
+ATOM   7301  H2  TIP3W4264       5.531  17.734 -23.123  1.00  0.00      WT1  H
+ATOM   7302  OH2 TIP3W4266       9.030   6.692 -15.526  1.00  0.00      WT1  O
+ATOM   7303  H1  TIP3W4266       8.343   6.090 -15.272  1.00  0.00      WT1  H
+ATOM   7304  H2  TIP3W4266       9.362   6.890 -14.629  1.00  0.00      WT1  H
+ATOM   7305  OH2 TIP3W4267      -0.482  21.873 -21.839  1.00  0.00      WT1  O
+ATOM   7306  H1  TIP3W4267      -1.442  22.091 -21.752  1.00  0.00      WT1  H
+ATOM   7307  H2  TIP3W4267      -0.168  22.607 -22.336  1.00  0.00      WT1  H
+ATOM   7308  OH2 TIP3W4268      -2.068  11.176 -16.481  1.00  0.00      WT1  O
+ATOM   7309  H1  TIP3W4268      -2.770  11.123 -17.167  1.00  0.00      WT1  H
+ATOM   7310  H2  TIP3W4268      -2.169  10.299 -15.991  1.00  0.00      WT1  H
+ATOM   7311  OH2 TIP3W4269      13.610  22.442 -10.972  1.00  0.00      WT1  O
+ATOM   7312  H1  TIP3W4269      13.492  22.885 -11.827  1.00  0.00      WT1  H
+ATOM   7313  H2  TIP3W4269      14.565  22.250 -10.982  1.00  0.00      WT1  H
+ATOM   7314  OH2 TIP3W4270       5.197  14.873   6.695  1.00  0.00      WT1  O
+ATOM   7315  H1  TIP3W4270       5.177  14.557   7.620  1.00  0.00      WT1  H
+ATOM   7316  H2  TIP3W4270       6.075  14.672   6.388  1.00  0.00      WT1  H
+ATOM   7317  OH2 TIP3W4271       8.205  16.555   2.119  1.00  0.00      WT1  O
+ATOM   7318  H1  TIP3W4271       8.810  17.255   1.963  1.00  0.00      WT1  H
+ATOM   7319  H2  TIP3W4271       7.389  17.002   1.750  1.00  0.00      WT1  H
+ATOM   7320  OH2 TIP3W4272       9.223   9.615   5.730  1.00  0.00      WT1  O
+ATOM   7321  H1  TIP3W4272       8.724   8.901   6.215  1.00  0.00      WT1  H
+ATOM   7322  H2  TIP3W4272       9.936   9.166   5.223  1.00  0.00      WT1  H
+ATOM   7323  OH2 TIP3W4274       7.448  11.309   8.465  1.00  0.00      WT1  O
+ATOM   7324  H1  TIP3W4274       6.695  11.231   9.039  1.00  0.00      WT1  H
+ATOM   7325  H2  TIP3W4274       7.154  10.864   7.683  1.00  0.00      WT1  H
+ATOM   7326  OH2 TIP3W4275       4.147  19.563  19.374  1.00  0.00      WT1  O
+ATOM   7327  H1  TIP3W4275       3.384  18.999  19.345  1.00  0.00      WT1  H
+ATOM   7328  H2  TIP3W4275       4.118  19.967  18.500  1.00  0.00      WT1  H
+ATOM   7329  OH2 TIP3W4277       6.524  14.430  14.631  1.00  0.00      WT1  O
+ATOM   7330  H1  TIP3W4277       7.267  14.188  15.169  1.00  0.00      WT1  H
+ATOM   7331  H2  TIP3W4277       6.271  15.352  14.956  1.00  0.00      WT1  H
+ATOM   7332  OH2 TIP3W4278      -1.300 -11.165  17.876  1.00  0.00      WT1  O
+ATOM   7333  H1  TIP3W4278      -2.187 -10.909  18.147  1.00  0.00      WT1  H
+ATOM   7334  H2  TIP3W4278      -1.373 -11.660  17.081  1.00  0.00      WT1  H
+ATOM   7335  OH2 TIP3W4282      11.605   8.935 -19.004  1.00  0.00      WT1  O
+ATOM   7336  H1  TIP3W4282      10.993   9.212 -19.755  1.00  0.00      WT1  H
+ATOM   7337  H2  TIP3W4282      12.467   8.817 -19.353  1.00  0.00      WT1  H
+ATOM   7338  OH2 TIP3W4287     -10.445  -0.360  -9.988  1.00  0.00      WT1  O
+ATOM   7339  H1  TIP3W4287     -10.387   0.187 -10.857  1.00  0.00      WT1  H
+ATOM   7340  H2  TIP3W4287      -9.469  -0.259  -9.714  1.00  0.00      WT1  H
+ATOM   7341  OH2 TIP3W4288      14.822  16.665  -6.081  1.00  0.00      WT1  O
+ATOM   7342  H1  TIP3W4288      14.399  17.553  -6.374  1.00  0.00      WT1  H
+ATOM   7343  H2  TIP3W4288      14.037  16.268  -5.567  1.00  0.00      WT1  H
+ATOM   7344  OH2 TIP3W4289       1.883  29.461 -21.415  1.00  0.00      WT1  O
+ATOM   7345  H1  TIP3W4289       1.032  29.445 -21.827  1.00  0.00      WT1  H
+ATOM   7346  H2  TIP3W4289       2.102  28.441 -21.599  1.00  0.00      WT1  H
+ATOM   7347  OH2 TIP3W4290      -4.139  18.844 -11.189  1.00  0.00      WT1  O
+ATOM   7348  H1  TIP3W4290      -4.705  19.563 -11.556  1.00  0.00      WT1  H
+ATOM   7349  H2  TIP3W4290      -3.681  19.306 -10.427  1.00  0.00      WT1  H
+ATOM   7350  OH2 TIP3W4291       8.384  17.149   7.261  1.00  0.00      WT1  O
+ATOM   7351  H1  TIP3W4291       7.883  16.303   6.993  1.00  0.00      WT1  H
+ATOM   7352  H2  TIP3W4291       8.618  17.422   6.402  1.00  0.00      WT1  H
+ATOM   7353  OH2 TIP3W4292      21.932  17.224   3.361  1.00  0.00      WT1  O
+ATOM   7354  H1  TIP3W4292      22.466  16.864   4.047  1.00  0.00      WT1  H
+ATOM   7355  H2  TIP3W4292      21.123  17.414   3.759  1.00  0.00      WT1  H
+ATOM   7356  OH2 TIP3W4293      10.739  15.414  -1.084  1.00  0.00      WT1  O
+ATOM   7357  H1  TIP3W4293      10.377  16.269  -1.084  1.00  0.00      WT1  H
+ATOM   7358  H2  TIP3W4293      10.057  14.867  -1.558  1.00  0.00      WT1  H
+ATOM   7359  OH2 TIP3W4294      -9.175  11.184  12.888  1.00  0.00      WT1  O
+ATOM   7360  H1  TIP3W4294      -9.757  11.874  12.468  1.00  0.00      WT1  H
+ATOM   7361  H2  TIP3W4294      -8.893  11.650  13.674  1.00  0.00      WT1  H
+ATOM   7362  OH2 TIP3W4295      18.817  16.520   4.889  1.00  0.00      WT1  O
+ATOM   7363  H1  TIP3W4295      18.095  16.414   5.563  1.00  0.00      WT1  H
+ATOM   7364  H2  TIP3W4295      18.506  17.291   4.412  1.00  0.00      WT1  H
+ATOM   7365  OH2 TIP3W4296      -7.911  17.372   9.878  1.00  0.00      WT1  O
+ATOM   7366  H1  TIP3W4296      -8.044  16.489  10.304  1.00  0.00      WT1  H
+ATOM   7367  H2  TIP3W4296      -7.692  17.097   8.985  1.00  0.00      WT1  H
+ATOM   7368  OH2 TIP3W4297      14.326   9.720  -1.674  1.00  0.00      WT1  O
+ATOM   7369  H1  TIP3W4297      14.373   9.360  -2.518  1.00  0.00      WT1  H
+ATOM   7370  H2  TIP3W4297      13.359   9.728  -1.534  1.00  0.00      WT1  H
+ATOM   7371  OH2 TIP3W4298      14.358   3.318  16.710  1.00  0.00      WT1  O
+ATOM   7372  H1  TIP3W4298      13.957   3.816  17.452  1.00  0.00      WT1  H
+ATOM   7373  H2  TIP3W4298      15.242   3.115  17.056  1.00  0.00      WT1  H
+ATOM   7374  OH2 TIP3W4304      14.688   4.230 -16.479  1.00  0.00      WT1  O
+ATOM   7375  H1  TIP3W4304      13.764   4.602 -16.393  1.00  0.00      WT1  H
+ATOM   7376  H2  TIP3W4304      15.201   4.768 -15.887  1.00  0.00      WT1  H
+ATOM   7377  OH2 TIP3W4306      21.540   3.954 -20.572  1.00  0.00      WT1  O
+ATOM   7378  H1  TIP3W4306      20.702   4.410 -20.486  1.00  0.00      WT1  H
+ATOM   7379  H2  TIP3W4306      22.109   4.303 -19.834  1.00  0.00      WT1  H
+ATOM   7380  OH2 TIP3W4307      12.272   2.691 -17.565  1.00  0.00      WT1  O
+ATOM   7381  H1  TIP3W4307      11.491   3.055 -17.199  1.00  0.00      WT1  H
+ATOM   7382  H2  TIP3W4307      12.924   3.444 -17.805  1.00  0.00      WT1  H
+ATOM   7383  OH2 TIP3W4308      11.609  26.763 -22.912  1.00  0.00      WT1  O
+ATOM   7384  H1  TIP3W4308      11.272  26.753 -22.001  1.00  0.00      WT1  H
+ATOM   7385  H2  TIP3W4308      12.364  26.215 -22.869  1.00  0.00      WT1  H
+ATOM   7386  OH2 TIP3W4309       4.673  30.099 -18.970  1.00  0.00      WT1  O
+ATOM   7387  H1  TIP3W4309       4.817  29.861 -19.940  1.00  0.00      WT1  H
+ATOM   7388  H2  TIP3W4309       4.138  29.289 -18.674  1.00  0.00      WT1  H
+ATOM   7389  OH2 TIP3W4310      10.888  23.966   3.761  1.00  0.00      WT1  O
+ATOM   7390  H1  TIP3W4310      11.610  24.305   4.239  1.00  0.00      WT1  H
+ATOM   7391  H2  TIP3W4310      10.508  24.774   3.467  1.00  0.00      WT1  H
+ATOM   7392  OH2 TIP3W4311      10.356  13.863  -9.932  1.00  0.00      WT1  O
+ATOM   7393  H1  TIP3W4311       9.979  14.560  -9.421  1.00  0.00      WT1  H
+ATOM   7394  H2  TIP3W4311      11.330  13.955  -9.696  1.00  0.00      WT1  H
+ATOM   7395  OH2 TIP3W4312       1.971  18.346   0.184  1.00  0.00      WT1  O
+ATOM   7396  H1  TIP3W4312       1.440  17.982   0.865  1.00  0.00      WT1  H
+ATOM   7397  H2  TIP3W4312       2.855  18.166   0.568  1.00  0.00      WT1  H
+ATOM   7398  OH2 TIP3W4314      -2.111  18.015  12.515  1.00  0.00      WT1  O
+ATOM   7399  H1  TIP3W4314      -2.634  18.779  12.180  1.00  0.00      WT1  H
+ATOM   7400  H2  TIP3W4314      -2.792  17.353  12.708  1.00  0.00      WT1  H
+ATOM   7401  OH2 TIP3W4315      -0.307  -0.120   7.935  1.00  0.00      WT1  O
+ATOM   7402  H1  TIP3W4315      -1.159  -0.191   7.505  1.00  0.00      WT1  H
+ATOM   7403  H2  TIP3W4315      -0.245  -1.015   8.406  1.00  0.00      WT1  H
+ATOM   7404  OH2 TIP3W4316       9.049  23.400   8.370  1.00  0.00      WT1  O
+ATOM   7405  H1  TIP3W4316       8.648  22.648   7.965  1.00  0.00      WT1  H
+ATOM   7406  H2  TIP3W4316       8.543  23.547   9.200  1.00  0.00      WT1  H
+ATOM   7407  OH2 TIP3W4317      -2.834  19.576   7.335  1.00  0.00      WT1  O
+ATOM   7408  H1  TIP3W4317      -1.929  19.171   7.162  1.00  0.00      WT1  H
+ATOM   7409  H2  TIP3W4317      -2.895  20.385   6.867  1.00  0.00      WT1  H
+ATOM   7410  OH2 TIP3W4318      -0.187  20.006   8.726  1.00  0.00      WT1  O
+ATOM   7411  H1  TIP3W4318      -0.491  20.697   9.318  1.00  0.00      WT1  H
+ATOM   7412  H2  TIP3W4318      -0.238  19.194   9.230  1.00  0.00      WT1  H
+ATOM   7413  OH2 TIP3W4320      -0.489  24.903  17.492  1.00  0.00      WT1  O
+ATOM   7414  H1  TIP3W4320      -0.680  25.076  16.590  1.00  0.00      WT1  H
+ATOM   7415  H2  TIP3W4320      -1.317  24.427  17.813  1.00  0.00      WT1  H
+ATOM   7416  OH2 TIP3W4321       6.028  15.917 -18.338  1.00  0.00      WT1  O
+ATOM   7417  H1  TIP3W4321       6.540  15.809 -17.546  1.00  0.00      WT1  H
+ATOM   7418  H2  TIP3W4321       5.162  15.888 -18.021  1.00  0.00      WT1  H
+ATOM   7419  OH2 TIP3W4322      -8.125  21.487  21.699  1.00  0.00      WT1  O
+ATOM   7420  H1  TIP3W4322      -7.203  21.218  21.603  1.00  0.00      WT1  H
+ATOM   7421  H2  TIP3W4322      -8.234  21.315  22.644  1.00  0.00      WT1  H
+ATOM   7422  OH2 TIP3W4324      -4.343  21.024  22.618  1.00  0.00      WT1  O
+ATOM   7423  H1  TIP3W4324      -4.504  21.214  21.639  1.00  0.00      WT1  H
+ATOM   7424  H2  TIP3W4324      -4.165  21.907  22.971  1.00  0.00      WT1  H
+ATOM   7425  OH2 TIP3W4328       6.551   7.342 -17.534  1.00  0.00      WT1  O
+ATOM   7426  H1  TIP3W4328       7.177   7.404 -18.210  1.00  0.00      WT1  H
+ATOM   7427  H2  TIP3W4328       6.250   8.217 -17.469  1.00  0.00      WT1  H
+ATOM   7428  OH2 TIP3W4329      -2.924  27.853  -5.920  1.00  0.00      WT1  O
+ATOM   7429  H1  TIP3W4329      -3.901  28.009  -5.941  1.00  0.00      WT1  H
+ATOM   7430  H2  TIP3W4329      -2.818  26.912  -5.509  1.00  0.00      WT1  H
+ATOM   7431  OH2 TIP3W4330      -1.913  18.838 -20.441  1.00  0.00      WT1  O
+ATOM   7432  H1  TIP3W4330      -1.012  18.703 -20.804  1.00  0.00      WT1  H
+ATOM   7433  H2  TIP3W4330      -1.842  19.648 -19.944  1.00  0.00      WT1  H
+ATOM   7434  OH2 TIP3W4331      11.254  27.145   6.062  1.00  0.00      WT1  O
+ATOM   7435  H1  TIP3W4331      11.678  27.704   6.703  1.00  0.00      WT1  H
+ATOM   7436  H2  TIP3W4331      10.618  26.668   6.558  1.00  0.00      WT1  H
+ATOM   7437  OH2 TIP3W4332      10.099  28.764  -7.315  1.00  0.00      WT1  O
+ATOM   7438  H1  TIP3W4332      10.998  29.168  -7.380  1.00  0.00      WT1  H
+ATOM   7439  H2  TIP3W4332       9.754  29.248  -6.604  1.00  0.00      WT1  H
+ATOM   7440  OH2 TIP3W4333      -4.154  25.160   5.577  1.00  0.00      WT1  O
+ATOM   7441  H1  TIP3W4333      -3.237  25.062   5.289  1.00  0.00      WT1  H
+ATOM   7442  H2  TIP3W4333      -4.051  25.527   6.473  1.00  0.00      WT1  H
+ATOM   7443  OH2 TIP3W4334     -16.864  25.622   3.032  1.00  0.00      WT1  O
+ATOM   7444  H1  TIP3W4334     -16.615  26.003   3.819  1.00  0.00      WT1  H
+ATOM   7445  H2  TIP3W4334     -16.559  24.711   3.171  1.00  0.00      WT1  H
+ATOM   7446  OH2 TIP3W4335       0.465  29.531  15.273  1.00  0.00      WT1  O
+ATOM   7447  H1  TIP3W4335       1.336  29.651  14.953  1.00  0.00      WT1  H
+ATOM   7448  H2  TIP3W4335       0.632  28.979  16.098  1.00  0.00      WT1  H
+ATOM   7449  OH2 TIP3W4336      -8.156  15.646   3.372  1.00  0.00      WT1  O
+ATOM   7450  H1  TIP3W4336      -7.656  14.856   3.316  1.00  0.00      WT1  H
+ATOM   7451  H2  TIP3W4336      -8.700  15.667   2.565  1.00  0.00      WT1  H
+ATOM   7452  OH2 TIP3W4337      11.470   9.780  -1.495  1.00  0.00      WT1  O
+ATOM   7453  H1  TIP3W4337      11.341   9.773  -2.491  1.00  0.00      WT1  H
+ATOM   7454  H2  TIP3W4337      11.054  10.629  -1.235  1.00  0.00      WT1  H
+ATOM   7455  OH2 TIP3W4338       9.219  21.567   4.182  1.00  0.00      WT1  O
+ATOM   7456  H1  TIP3W4338       9.339  20.924   3.458  1.00  0.00      WT1  H
+ATOM   7457  H2  TIP3W4338       9.678  22.311   3.810  1.00  0.00      WT1  H
+ATOM   7458  OH2 TIP3W4339       1.963  16.860  12.440  1.00  0.00      WT1  O
+ATOM   7459  H1  TIP3W4339       2.141  17.353  13.267  1.00  0.00      WT1  H
+ATOM   7460  H2  TIP3W4339       2.203  15.904  12.601  1.00  0.00      WT1  H
+ATOM   7461  OH2 TIP3W4349       8.375  27.054  -4.853  1.00  0.00      WT1  O
+ATOM   7462  H1  TIP3W4349       8.007  26.957  -5.755  1.00  0.00      WT1  H
+ATOM   7463  H2  TIP3W4349       8.110  27.957  -4.654  1.00  0.00      WT1  H
+ATOM   7464  OH2 TIP3W4350      -0.128  25.290 -10.443  1.00  0.00      WT1  O
+ATOM   7465  H1  TIP3W4350       0.781  25.480 -10.134  1.00  0.00      WT1  H
+ATOM   7466  H2  TIP3W4350      -0.603  26.170 -10.492  1.00  0.00      WT1  H
+ATOM   7467  OH2 TIP3W4351      -1.816  29.284  -7.922  1.00  0.00      WT1  O
+ATOM   7468  H1  TIP3W4351      -2.232  28.689  -7.260  1.00  0.00      WT1  H
+ATOM   7469  H2  TIP3W4351      -1.789  30.145  -7.508  1.00  0.00      WT1  H
+ATOM   7470  OH2 TIP3W4352      -9.125  23.798 -10.847  1.00  0.00      WT1  O
+ATOM   7471  H1  TIP3W4352      -9.772  23.263 -11.356  1.00  0.00      WT1  H
+ATOM   7472  H2  TIP3W4352      -9.523  24.652 -10.791  1.00  0.00      WT1  H
+ATOM   7473  OH2 TIP3W4353       3.051  17.696 -11.449  1.00  0.00      WT1  O
+ATOM   7474  H1  TIP3W4353       2.775  16.976 -12.056  1.00  0.00      WT1  H
+ATOM   7475  H2  TIP3W4353       3.518  17.231 -10.699  1.00  0.00      WT1  H
+ATOM   7476  OH2 TIP3W4354       5.097  12.411  13.070  1.00  0.00      WT1  O
+ATOM   7477  H1  TIP3W4354       4.447  11.639  13.171  1.00  0.00      WT1  H
+ATOM   7478  H2  TIP3W4354       5.305  12.697  14.000  1.00  0.00      WT1  H
+ATOM   7479  OH2 TIP3W4355     -13.332  25.869   4.564  1.00  0.00      WT1  O
+ATOM   7480  H1  TIP3W4355     -13.440  26.822   4.689  1.00  0.00      WT1  H
+ATOM   7481  H2  TIP3W4355     -12.397  25.864   4.325  1.00  0.00      WT1  H
+ATOM   7482  OH2 TIP3W4356       0.798 -26.010  -3.788  1.00  0.00      WT1  O
+ATOM   7483  H1  TIP3W4356       0.895 -25.875  -2.865  1.00  0.00      WT1  H
+ATOM   7484  H2  TIP3W4356      -0.075 -26.463  -3.776  1.00  0.00      WT1  H
+ATOM   7485  OH2 TIP3W4357     -15.525  30.556  -7.785  1.00  0.00      WT1  O
+ATOM   7486  H1  TIP3W4357     -15.424  30.456  -6.826  1.00  0.00      WT1  H
+ATOM   7487  H2  TIP3W4357     -15.216  29.734  -8.140  1.00  0.00      WT1  H
+ATOM   7488  OH2 TIP3W4358      13.263  18.365   9.574  1.00  0.00      WT1  O
+ATOM   7489  H1  TIP3W4358      12.814  18.468  10.422  1.00  0.00      WT1  H
+ATOM   7490  H2  TIP3W4358      12.957  17.507   9.223  1.00  0.00      WT1  H
+ATOM   7491  OH2 TIP3W4359       6.253  18.283   4.983  1.00  0.00      WT1  O
+ATOM   7492  H1  TIP3W4359       5.533  18.851   5.267  1.00  0.00      WT1  H
+ATOM   7493  H2  TIP3W4359       5.733  17.459   4.688  1.00  0.00      WT1  H
+ATOM   7494  OH2 TIP3W4360       1.044  17.705  22.669  1.00  0.00      WT1  O
+ATOM   7495  H1  TIP3W4360       0.672  18.626  22.716  1.00  0.00      WT1  H
+ATOM   7496  H2  TIP3W4360       0.608  17.356  21.944  1.00  0.00      WT1  H
+ATOM   7497  OH2 TIP3W4361      12.191  17.281  19.711  1.00  0.00      WT1  O
+ATOM   7498  H1  TIP3W4361      12.461  16.464  20.125  1.00  0.00      WT1  H
+ATOM   7499  H2  TIP3W4361      11.274  17.085  19.428  1.00  0.00      WT1  H
+ATOM   7500  OH2 TIP3W4362       3.065  31.789  15.484  1.00  0.00      WT1  O
+ATOM   7501  H1  TIP3W4362       3.625  31.023  15.394  1.00  0.00      WT1  H
+ATOM   7502  H2  TIP3W4362       3.024  32.018  16.453  1.00  0.00      WT1  H
+ATOM   7503  OH2 TIP3W4363      -7.020  30.611 -20.064  1.00  0.00      WT1  O
+ATOM   7504  H1  TIP3W4363      -7.216  31.209 -20.808  1.00  0.00      WT1  H
+ATOM   7505  H2  TIP3W4363      -7.910  30.173 -20.022  1.00  0.00      WT1  H
+ATOM   7506  OH2 TIP3W4371       7.923  23.943   5.442  1.00  0.00      WT1  O
+ATOM   7507  H1  TIP3W4371       7.141  23.676   5.939  1.00  0.00      WT1  H
+ATOM   7508  H2  TIP3W4371       8.336  23.121   5.128  1.00  0.00      WT1  H
+ATOM   7509  OH2 TIP3W4373       3.130  22.786  -9.860  1.00  0.00      WT1  O
+ATOM   7510  H1  TIP3W4373       3.570  22.079 -10.359  1.00  0.00      WT1  H
+ATOM   7511  H2  TIP3W4373       3.781  23.496  -9.736  1.00  0.00      WT1  H
+ATOM   7512  OH2 TIP3W4375       4.178  30.887   0.555  1.00  0.00      WT1  O
+ATOM   7513  H1  TIP3W4375       5.179  30.936   0.413  1.00  0.00      WT1  H
+ATOM   7514  H2  TIP3W4375       4.022  29.963   0.652  1.00  0.00      WT1  H
+ATOM   7515  OH2 TIP3W4377     -16.048  22.617   4.533  1.00  0.00      WT1  O
+ATOM   7516  H1  TIP3W4377     -15.173  22.336   4.342  1.00  0.00      WT1  H
+ATOM   7517  H2  TIP3W4377     -16.524  22.077   3.834  1.00  0.00      WT1  H
+ATOM   7518  OH2 TIP3W4378     -12.241  31.336  21.564  1.00  0.00      WT1  O
+ATOM   7519  H1  TIP3W4378     -12.077  31.356  22.486  1.00  0.00      WT1  H
+ATOM   7520  H2  TIP3W4378     -11.848  30.518  21.313  1.00  0.00      WT1  H
+ATOM   7521  OH2 TIP3W4379      -8.920  15.702  15.084  1.00  0.00      WT1  O
+ATOM   7522  H1  TIP3W4379      -9.007  16.079  15.974  1.00  0.00      WT1  H
+ATOM   7523  H2  TIP3W4379      -8.672  16.534  14.644  1.00  0.00      WT1  H
+ATOM   7524  OH2 TIP3W4380      -4.550 -30.469   0.997  1.00  0.00      WT1  O
+ATOM   7525  H1  TIP3W4380      -3.814 -30.488   1.635  1.00  0.00      WT1  H
+ATOM   7526  H2  TIP3W4380      -4.163 -30.952   0.269  1.00  0.00      WT1  H
+ATOM   7527  OH2 TIP3W4382      -8.529 -29.361  18.159  1.00  0.00      WT1  O
+ATOM   7528  H1  TIP3W4382      -7.945 -29.525  17.351  1.00  0.00      WT1  H
+ATOM   7529  H2  TIP3W4382      -8.360 -30.129  18.756  1.00  0.00      WT1  H
+ATOM   7530  OH2 TIP3W4383      -9.215  19.118   5.796  1.00  0.00      WT1  O
+ATOM   7531  H1  TIP3W4383      -9.733  18.366   5.476  1.00  0.00      WT1  H
+ATOM   7532  H2  TIP3W4383      -8.328  18.678   5.906  1.00  0.00      WT1  H
+ATOM   7533  OH2 TIP3W4387       1.211  20.621 -18.355  1.00  0.00      WT1  O
+ATOM   7534  H1  TIP3W4387       1.609  21.393 -17.991  1.00  0.00      WT1  H
+ATOM   7535  H2  TIP3W4387       1.653  20.454 -19.221  1.00  0.00      WT1  H
+ATOM   7536  OH2 TIP3W4391      -9.762  28.047 -13.704  1.00  0.00      WT1  O
+ATOM   7537  H1  TIP3W4391     -10.576  28.617 -13.776  1.00  0.00      WT1  H
+ATOM   7538  H2  TIP3W4391      -9.045  28.686 -13.505  1.00  0.00      WT1  H
+ATOM   7539  OH2 TIP3W4392      -4.549  31.896 -20.116  1.00  0.00      WT1  O
+ATOM   7540  H1  TIP3W4392      -5.407  31.522 -19.987  1.00  0.00      WT1  H
+ATOM   7541  H2  TIP3W4392      -4.111  31.189 -20.664  1.00  0.00      WT1  H
+ATOM   7542  OH2 TIP3W4393       9.561  28.695 -10.356  1.00  0.00      WT1  O
+ATOM   7543  H1  TIP3W4393       9.342  28.427  -9.395  1.00  0.00      WT1  H
+ATOM   7544  H2  TIP3W4393       8.829  29.267 -10.642  1.00  0.00      WT1  H
+ATOM   7545  OH2 TIP3W4394       0.814 -24.015 -12.891  1.00  0.00      WT1  O
+ATOM   7546  H1  TIP3W4394       1.592 -24.581 -12.905  1.00  0.00      WT1  H
+ATOM   7547  H2  TIP3W4394       0.422 -24.186 -11.976  1.00  0.00      WT1  H
+ATOM   7548  OH2 TIP3W4395      -3.791  24.524  -7.662  1.00  0.00      WT1  O
+ATOM   7549  H1  TIP3W4395      -3.405  24.192  -8.464  1.00  0.00      WT1  H
+ATOM   7550  H2  TIP3W4395      -4.433  23.868  -7.473  1.00  0.00      WT1  H
+ATOM   7551  OH2 TIP3W4396       2.586 -24.598   6.300  1.00  0.00      WT1  O
+ATOM   7552  H1  TIP3W4396       2.590 -23.941   6.992  1.00  0.00      WT1  H
+ATOM   7553  H2  TIP3W4396       2.949 -24.110   5.549  1.00  0.00      WT1  H
+ATOM   7554  OH2 TIP3W4397       8.534  31.381   6.326  1.00  0.00      WT1  O
+ATOM   7555  H1  TIP3W4397       8.825  30.585   6.774  1.00  0.00      WT1  H
+ATOM   7556  H2  TIP3W4397       8.789  32.037   6.990  1.00  0.00      WT1  H
+ATOM   7557  OH2 TIP3W4398      -3.701  25.132   9.521  1.00  0.00      WT1  O
+ATOM   7558  H1  TIP3W4398      -4.347  24.602   8.926  1.00  0.00      WT1  H
+ATOM   7559  H2  TIP3W4398      -3.096  25.429   8.951  1.00  0.00      WT1  H
+ATOM   7560  OH2 TIP3W4400       8.078  21.606  16.301  1.00  0.00      WT1  O
+ATOM   7561  H1  TIP3W4400       8.850  21.400  15.718  1.00  0.00      WT1  H
+ATOM   7562  H2  TIP3W4400       8.009  22.595  16.294  1.00  0.00      WT1  H
+ATOM   7563  OH2 TIP3W4401      -3.926 -24.345  16.525  1.00  0.00      WT1  O
+ATOM   7564  H1  TIP3W4401      -3.315 -25.075  16.614  1.00  0.00      WT1  H
+ATOM   7565  H2  TIP3W4401      -3.404 -23.681  17.076  1.00  0.00      WT1  H
+ATOM   7566  OH2 TIP3W4402      -6.532  30.030  17.552  1.00  0.00      WT1  O
+ATOM   7567  H1  TIP3W4402      -5.564  29.842  17.522  1.00  0.00      WT1  H
+ATOM   7568  H2  TIP3W4402      -6.828  29.823  18.462  1.00  0.00      WT1  H
+ATOM   7569  OH2 TIP3W4404      10.156 -28.037  20.789  1.00  0.00      WT1  O
+ATOM   7570  H1  TIP3W4404      10.859 -28.257  21.421  1.00  0.00      WT1  H
+ATOM   7571  H2  TIP3W4404       9.624 -28.857  20.806  1.00  0.00      WT1  H
+ATOM   7572  OH2 TIP3W4406      17.707  19.603  18.752  1.00  0.00      WT1  O
+ATOM   7573  H1  TIP3W4406      16.967  20.039  19.274  1.00  0.00      WT1  H
+ATOM   7574  H2  TIP3W4406      18.166  19.100  19.402  1.00  0.00      WT1  H
+ATOM   7575  OH2 TIP3W4407     -12.225 -26.966  22.871  1.00  0.00      WT1  O
+ATOM   7576  H1  TIP3W4407     -11.985 -27.185  21.921  1.00  0.00      WT1  H
+ATOM   7577  H2  TIP3W4407     -12.916 -27.656  23.053  1.00  0.00      WT1  H
+ATOM   7578  OH2 TIP3W4411      17.404  29.429 -22.409  1.00  0.00      WT1  O
+ATOM   7579  H1  TIP3W4411      17.038  29.801 -21.621  1.00  0.00      WT1  H
+ATOM   7580  H2  TIP3W4411      18.308  29.767 -22.333  1.00  0.00      WT1  H
+ATOM   7581  OH2 TIP3W4413       9.543  22.422   1.297  1.00  0.00      WT1  O
+ATOM   7582  H1  TIP3W4413       9.434  21.504   1.116  1.00  0.00      WT1  H
+ATOM   7583  H2  TIP3W4413      10.355  22.559   0.898  1.00  0.00      WT1  H
+ATOM   7584  OH2 TIP3W4414       7.746 -27.715 -19.146  1.00  0.00      WT1  O
+ATOM   7585  H1  TIP3W4414       8.307 -28.467 -18.798  1.00  0.00      WT1  H
+ATOM   7586  H2  TIP3W4414       6.967 -27.583 -18.563  1.00  0.00      WT1  H
+ATOM   7587  OH2 TIP3W4417       2.546 -19.252  -4.356  1.00  0.00      WT1  O
+ATOM   7588  H1  TIP3W4417       2.113 -18.341  -4.474  1.00  0.00      WT1  H
+ATOM   7589  H2  TIP3W4417       2.224 -19.530  -3.479  1.00  0.00      WT1  H
+ATOM   7590  OH2 TIP3W4418      16.789  24.087  11.166  1.00  0.00      WT1  O
+ATOM   7591  H1  TIP3W4418      16.979  25.021  11.162  1.00  0.00      WT1  H
+ATOM   7592  H2  TIP3W4418      17.045  23.738  10.225  1.00  0.00      WT1  H
+ATOM   7593  OH2 TIP3W4419       2.917 -29.654  -6.229  1.00  0.00      WT1  O
+ATOM   7594  H1  TIP3W4419       2.419 -28.813  -6.275  1.00  0.00      WT1  H
+ATOM   7595  H2  TIP3W4419       3.315 -29.625  -7.108  1.00  0.00      WT1  H
+ATOM   7596  OH2 TIP3W4421       6.903 -27.633   8.137  1.00  0.00      WT1  O
+ATOM   7597  H1  TIP3W4421       7.782 -27.667   8.539  1.00  0.00      WT1  H
+ATOM   7598  H2  TIP3W4421       6.875 -27.023   7.335  1.00  0.00      WT1  H
+ATOM   7599  OH2 TIP3W4422      15.587 -29.277   9.420  1.00  0.00      WT1  O
+ATOM   7600  H1  TIP3W4422      16.362 -29.253   9.991  1.00  0.00      WT1  H
+ATOM   7601  H2  TIP3W4422      15.338 -28.333   9.324  1.00  0.00      WT1  H
+ATOM   7602  OH2 TIP3W4423       4.819  29.759  16.638  1.00  0.00      WT1  O
+ATOM   7603  H1  TIP3W4423       5.586  29.753  16.036  1.00  0.00      WT1  H
+ATOM   7604  H2  TIP3W4423       4.596  28.808  16.661  1.00  0.00      WT1  H
+ATOM   7605  OH2 TIP3W4424      20.562  26.858   8.621  1.00  0.00      WT1  O
+ATOM   7606  H1  TIP3W4424      20.369  27.779   8.737  1.00  0.00      WT1  H
+ATOM   7607  H2  TIP3W4424      20.510  26.770   7.659  1.00  0.00      WT1  H
+ATOM   7608  OH2 TIP3W4425     -14.634  26.498   9.758  1.00  0.00      WT1  O
+ATOM   7609  H1  TIP3W4425     -13.797  25.974   9.792  1.00  0.00      WT1  H
+ATOM   7610  H2  TIP3W4425     -14.440  27.140   9.095  1.00  0.00      WT1  H
+ATOM   7611  OH2 TIP3W4432      12.631 -13.929 -12.593  1.00  0.00      WT1  O
+ATOM   7612  H1  TIP3W4432      11.891 -13.400 -12.933  1.00  0.00      WT1  H
+ATOM   7613  H2  TIP3W4432      13.061 -14.316 -13.423  1.00  0.00      WT1  H
+ATOM   7614  OH2 TIP3W4434      14.111 -26.898 -16.037  1.00  0.00      WT1  O
+ATOM   7615  H1  TIP3W4434      13.505 -27.603 -15.800  1.00  0.00      WT1  H
+ATOM   7616  H2  TIP3W4434      14.248 -26.440 -15.204  1.00  0.00      WT1  H
+ATOM   7617  OH2 TIP3W4435      12.101  25.790  -3.692  1.00  0.00      WT1  O
+ATOM   7618  H1  TIP3W4435      12.417  25.927  -4.630  1.00  0.00      WT1  H
+ATOM   7619  H2  TIP3W4435      12.888  25.664  -3.173  1.00  0.00      WT1  H
+ATOM   7620  OH2 TIP3W4437       7.069 -23.735 -21.670  1.00  0.00      WT1  O
+ATOM   7621  H1  TIP3W4437       7.176 -23.780 -20.703  1.00  0.00      WT1  H
+ATOM   7622  H2  TIP3W4437       6.628 -22.896 -21.875  1.00  0.00      WT1  H
+ATOM   7623  OH2 TIP3W4438      10.993 -14.123  -3.633  1.00  0.00      WT1  O
+ATOM   7624  H1  TIP3W4438      11.514 -13.371  -3.210  1.00  0.00      WT1  H
+ATOM   7625  H2  TIP3W4438      11.460 -14.889  -3.358  1.00  0.00      WT1  H
+ATOM   7626  OH2 TIP3W4439      11.704  24.140   9.711  1.00  0.00      WT1  O
+ATOM   7627  H1  TIP3W4439      12.253  24.015   8.908  1.00  0.00      WT1  H
+ATOM   7628  H2  TIP3W4439      10.792  23.907   9.387  1.00  0.00      WT1  H
+ATOM   7629  OH2 TIP3W4440      20.568  24.014  -0.004  1.00  0.00      WT1  O
+ATOM   7630  H1  TIP3W4440      21.347  24.100   0.529  1.00  0.00      WT1  H
+ATOM   7631  H2  TIP3W4440      19.946  23.635   0.644  1.00  0.00      WT1  H
+ATOM   7632  OH2 TIP3W4441      14.344 -29.933   6.890  1.00  0.00      WT1  O
+ATOM   7633  H1  TIP3W4441      14.733 -29.718   7.749  1.00  0.00      WT1  H
+ATOM   7634  H2  TIP3W4441      14.902 -30.670   6.504  1.00  0.00      WT1  H
+ATOM   7635  OH2 TIP3W4442       9.476 -23.049   5.752  1.00  0.00      WT1  O
+ATOM   7636  H1  TIP3W4442       8.812 -23.596   6.253  1.00  0.00      WT1  H
+ATOM   7637  H2  TIP3W4442      10.079 -22.827   6.478  1.00  0.00      WT1  H
+ATOM   7638  OH2 TIP3W4443      12.580 -19.910  13.200  1.00  0.00      WT1  O
+ATOM   7639  H1  TIP3W4443      13.226 -19.180  12.970  1.00  0.00      WT1  H
+ATOM   7640  H2  TIP3W4443      12.339 -19.789  14.094  1.00  0.00      WT1  H
+ATOM   7641  OH2 TIP3W4446      10.906 -13.789  17.165  1.00  0.00      WT1  O
+ATOM   7642  H1  TIP3W4446      10.354 -13.068  16.885  1.00  0.00      WT1  H
+ATOM   7643  H2  TIP3W4446      10.253 -14.451  17.452  1.00  0.00      WT1  H
+ATOM   7644  OH2 TIP3W4450      16.759  29.865  21.808  1.00  0.00      WT1  O
+ATOM   7645  H1  TIP3W4450      16.502  30.637  21.234  1.00  0.00      WT1  H
+ATOM   7646  H2  TIP3W4450      16.564  30.167  22.652  1.00  0.00      WT1  H
+ATOM   7647  OH2 TIP3W4452      10.175  23.622 -19.720  1.00  0.00      WT1  O
+ATOM   7648  H1  TIP3W4452       9.645  24.132 -20.328  1.00  0.00      WT1  H
+ATOM   7649  H2  TIP3W4452      10.437  22.876 -20.237  1.00  0.00      WT1  H
+ATOM   7650  OH2 TIP3W4453      21.520 -25.835 -14.258  1.00  0.00      WT1  O
+ATOM   7651  H1  TIP3W4453      21.203 -25.090 -14.755  1.00  0.00      WT1  H
+ATOM   7652  H2  TIP3W4453      22.066 -26.344 -14.900  1.00  0.00      WT1  H
+ATOM   7653  OH2 TIP3W4455       4.859 -27.606 -17.901  1.00  0.00      WT1  O
+ATOM   7654  H1  TIP3W4455       4.890 -28.424 -17.357  1.00  0.00      WT1  H
+ATOM   7655  H2  TIP3W4455       4.460 -26.947 -17.333  1.00  0.00      WT1  H
+ATOM   7656  OH2 TIP3W4456       7.165 -20.690   5.643  1.00  0.00      WT1  O
+ATOM   7657  H1  TIP3W4456       6.835 -20.832   4.709  1.00  0.00      WT1  H
+ATOM   7658  H2  TIP3W4456       6.619 -19.913   5.873  1.00  0.00      WT1  H
+ATOM   7659  OH2 TIP3W4457      13.576  -4.533 -10.215  1.00  0.00      WT1  O
+ATOM   7660  H1  TIP3W4457      14.468  -4.765  -9.994  1.00  0.00      WT1  H
+ATOM   7661  H2  TIP3W4457      13.198  -5.347 -10.275  1.00  0.00      WT1  H
+ATOM   7662  OH2 TIP3W4460      18.247 -13.708   8.771  1.00  0.00      WT1  O
+ATOM   7663  H1  TIP3W4460      17.483 -13.132   9.051  1.00  0.00      WT1  H
+ATOM   7664  H2  TIP3W4460      18.061 -13.986   7.836  1.00  0.00      WT1  H
+ATOM   7665  OH2 TIP3W4461       9.032 -29.074  -2.668  1.00  0.00      WT1  O
+ATOM   7666  H1  TIP3W4461       8.556 -28.301  -2.268  1.00  0.00      WT1  H
+ATOM   7667  H2  TIP3W4461       9.639 -28.681  -3.316  1.00  0.00      WT1  H
+ATOM   7668  OH2 TIP3W4462      11.448 -21.940   7.331  1.00  0.00      WT1  O
+ATOM   7669  H1  TIP3W4462      12.405 -22.051   7.106  1.00  0.00      WT1  H
+ATOM   7670  H2  TIP3W4462      11.503 -21.242   8.081  1.00  0.00      WT1  H
+ATOM   7671  OH2 TIP3W4463      17.734 -27.423  17.090  1.00  0.00      WT1  O
+ATOM   7672  H1  TIP3W4463      16.824 -27.879  17.079  1.00  0.00      WT1  H
+ATOM   7673  H2  TIP3W4463      18.338 -28.176  17.220  1.00  0.00      WT1  H
+ATOM   7674  OH2 TIP3W4465      15.321 -24.757   6.842  1.00  0.00      WT1  O
+ATOM   7675  H1  TIP3W4465      14.876 -23.920   6.981  1.00  0.00      WT1  H
+ATOM   7676  H2  TIP3W4465      14.925 -24.940   5.965  1.00  0.00      WT1  H
+ATOM   7677  OH2 TIP3W4466      15.967 -25.718   2.175  1.00  0.00      WT1  O
+ATOM   7678  H1  TIP3W4466      15.522 -26.356   1.545  1.00  0.00      WT1  H
+ATOM   7679  H2  TIP3W4466      16.526 -26.282   2.759  1.00  0.00      WT1  H
+ATOM   7680  OH2 TIP3W4469      -1.345 -22.636  20.614  1.00  0.00      WT1  O
+ATOM   7681  H1  TIP3W4469      -1.199 -23.060  21.487  1.00  0.00      WT1  H
+ATOM   7682  H2  TIP3W4469      -1.618 -21.729  20.856  1.00  0.00      WT1  H
+ATOM   7683  OH2 TIP3W4470      10.367 -16.211  22.574  1.00  0.00      WT1  O
+ATOM   7684  H1  TIP3W4470      10.253 -16.818  21.863  1.00  0.00      WT1  H
+ATOM   7685  H2  TIP3W4470       9.560 -16.444  23.068  1.00  0.00      WT1  H
+ATOM   7686  OH2 TIP3W4473      14.745 -19.724 -21.776  1.00  0.00      WT1  O
+ATOM   7687  H1  TIP3W4473      14.287 -19.802 -22.614  1.00  0.00      WT1  H
+ATOM   7688  H2  TIP3W4473      14.918 -18.729 -21.730  1.00  0.00      WT1  H
+ATOM   7689  OH2 TIP3W4474      10.664   0.158 -16.059  1.00  0.00      WT1  O
+ATOM   7690  H1  TIP3W4474      10.754  -0.784 -15.841  1.00  0.00      WT1  H
+ATOM   7691  H2  TIP3W4474      10.121   0.515 -15.382  1.00  0.00      WT1  H
+ATOM   7692  OH2 TIP3W4477      11.380 -26.835 -18.469  1.00  0.00      WT1  O
+ATOM   7693  H1  TIP3W4477      12.174 -26.998 -18.990  1.00  0.00      WT1  H
+ATOM   7694  H2  TIP3W4477      11.007 -27.733 -18.155  1.00  0.00      WT1  H
+ATOM   7695  OH2 TIP3W4479       9.763 -20.391 -11.742  1.00  0.00      WT1  O
+ATOM   7696  H1  TIP3W4479       9.066 -20.790 -11.165  1.00  0.00      WT1  H
+ATOM   7697  H2  TIP3W4479      10.563 -20.481 -11.190  1.00  0.00      WT1  H
+ATOM   7698  OH2 TIP3W4482       3.102 -20.948  17.936  1.00  0.00      WT1  O
+ATOM   7699  H1  TIP3W4482       2.652 -21.510  18.498  1.00  0.00      WT1  H
+ATOM   7700  H2  TIP3W4482       3.182 -21.501  17.174  1.00  0.00      WT1  H
+ATOM   7701  OH2 TIP3W4483      15.971 -11.853  12.422  1.00  0.00      WT1  O
+ATOM   7702  H1  TIP3W4483      15.346 -11.640  11.702  1.00  0.00      WT1  H
+ATOM   7703  H2  TIP3W4483      16.298 -11.012  12.692  1.00  0.00      WT1  H
+ATOM   7704  OH2 TIP3W4485      -3.582 -30.527   9.591  1.00  0.00      WT1  O
+ATOM   7705  H1  TIP3W4485      -4.157 -30.650   8.787  1.00  0.00      WT1  H
+ATOM   7706  H2  TIP3W4485      -3.285 -31.414   9.816  1.00  0.00      WT1  H
+ATOM   7707  OH2 TIP3W4488       4.058  28.549  19.406  1.00  0.00      WT1  O
+ATOM   7708  H1  TIP3W4488       4.532  29.022  18.739  1.00  0.00      WT1  H
+ATOM   7709  H2  TIP3W4488       3.182  28.978  19.418  1.00  0.00      WT1  H
+ATOM   7710  OH2 TIP3W4492      14.740  26.503 -22.160  1.00  0.00      WT1  O
+ATOM   7711  H1  TIP3W4492      15.257  26.041 -22.792  1.00  0.00      WT1  H
+ATOM   7712  H2  TIP3W4492      14.317  25.850 -21.727  1.00  0.00      WT1  H
+ATOM   7713  OH2 TIP3W4496      10.441 -10.000 -10.635  1.00  0.00      WT1  O
+ATOM   7714  H1  TIP3W4496      10.254 -10.834 -11.127  1.00  0.00      WT1  H
+ATOM   7715  H2  TIP3W4496      10.809  -9.435 -11.315  1.00  0.00      WT1  H
+ATOM   7716  OH2 TIP3W4497      -1.109   6.322 -11.497  1.00  0.00      WT1  O
+ATOM   7717  H1  TIP3W4497      -1.128   6.433 -12.488  1.00  0.00      WT1  H
+ATOM   7718  H2  TIP3W4497      -1.644   5.497 -11.305  1.00  0.00      WT1  H
+ATOM   7719  OH2 TIP3W4498       0.953 -16.740   8.228  1.00  0.00      WT1  O
+ATOM   7720  H1  TIP3W4498       1.726 -16.163   8.251  1.00  0.00      WT1  H
+ATOM   7721  H2  TIP3W4498       0.381 -16.145   7.760  1.00  0.00      WT1  H
+ATOM   7722  OH2 TIP3W4499      14.612 -17.963  -7.369  1.00  0.00      WT1  O
+ATOM   7723  H1  TIP3W4499      14.167 -17.680  -6.517  1.00  0.00      WT1  H
+ATOM   7724  H2  TIP3W4499      15.433 -17.503  -7.390  1.00  0.00      WT1  H
+ATOM   7725  OH2 TIP3W4500      16.062 -21.472 -19.985  1.00  0.00      WT1  O
+ATOM   7726  H1  TIP3W4500      15.627 -20.898 -20.656  1.00  0.00      WT1  H
+ATOM   7727  H2  TIP3W4500      15.527 -21.520 -19.186  1.00  0.00      WT1  H
+ATOM   7728  OH2 TIP3W4501      -7.904 -21.073  -8.806  1.00  0.00      WT1  O
+ATOM   7729  H1  TIP3W4501      -7.350 -20.466  -9.318  1.00  0.00      WT1  H
+ATOM   7730  H2  TIP3W4501      -8.320 -21.724  -9.431  1.00  0.00      WT1  H
+ATOM   7731  OH2 TIP3W4503       1.649  -3.936  11.341  1.00  0.00      WT1  O
+ATOM   7732  H1  TIP3W4503       0.913  -4.303  11.783  1.00  0.00      WT1  H
+ATOM   7733  H2  TIP3W4503       2.184  -3.913  12.162  1.00  0.00      WT1  H
+ATOM   7734  OH2 TIP3W4504       8.766 -22.495  17.116  1.00  0.00      WT1  O
+ATOM   7735  H1  TIP3W4504       7.803 -22.687  17.235  1.00  0.00      WT1  H
+ATOM   7736  H2  TIP3W4504       8.762 -21.581  16.850  1.00  0.00      WT1  H
+ATOM   7737  OH2 TIP3W4505       2.566 -23.460  22.107  1.00  0.00      WT1  O
+ATOM   7738  H1  TIP3W4505       2.507 -23.768  21.192  1.00  0.00      WT1  H
+ATOM   7739  H2  TIP3W4505       2.111 -24.195  22.621  1.00  0.00      WT1  H
+ATOM   7740  OH2 TIP3W4506       7.678 -15.769  15.967  1.00  0.00      WT1  O
+ATOM   7741  H1  TIP3W4506       7.917 -15.953  16.876  1.00  0.00      WT1  H
+ATOM   7742  H2  TIP3W4506       7.796 -16.577  15.538  1.00  0.00      WT1  H
+ATOM   7743  OH2 TIP3W4507       2.121 -24.184  19.401  1.00  0.00      WT1  O
+ATOM   7744  H1  TIP3W4507       1.392 -24.267  18.785  1.00  0.00      WT1  H
+ATOM   7745  H2  TIP3W4507       2.855 -24.438  18.899  1.00  0.00      WT1  H
+ATOM   7746  OH2 TIP3W4508      -4.876 -11.814  21.596  1.00  0.00      WT1  O
+ATOM   7747  H1  TIP3W4508      -5.653 -12.052  21.072  1.00  0.00      WT1  H
+ATOM   7748  H2  TIP3W4508      -5.284 -11.661  22.516  1.00  0.00      WT1  H
+ATOM   7749  OH2 TIP3W4509       6.094 -25.990  12.259  1.00  0.00      WT1  O
+ATOM   7750  H1  TIP3W4509       6.702 -25.351  12.573  1.00  0.00      WT1  H
+ATOM   7751  H2  TIP3W4509       5.939 -26.560  13.046  1.00  0.00      WT1  H
+ATOM   7752  OH2 TIP3W4513      14.100 -16.944 -17.675  1.00  0.00      WT1  O
+ATOM   7753  H1  TIP3W4513      13.321 -17.430 -17.618  1.00  0.00      WT1  H
+ATOM   7754  H2  TIP3W4513      14.464 -17.348 -18.533  1.00  0.00      WT1  H
+ATOM   7755  OH2 TIP3W4515     -10.172 -23.403  -9.285  1.00  0.00      WT1  O
+ATOM   7756  H1  TIP3W4515     -11.063 -23.476  -9.010  1.00  0.00      WT1  H
+ATOM   7757  H2  TIP3W4515     -10.211 -22.641  -9.908  1.00  0.00      WT1  H
+ATOM   7758  OH2 TIP3W4516       3.362  -7.225 -15.799  1.00  0.00      WT1  O
+ATOM   7759  H1  TIP3W4516       3.411  -7.537 -16.708  1.00  0.00      WT1  H
+ATOM   7760  H2  TIP3W4516       2.647  -7.773 -15.324  1.00  0.00      WT1  H
+ATOM   7761  OH2 TIP3W4518      15.560  -3.963 -15.870  1.00  0.00      WT1  O
+ATOM   7762  H1  TIP3W4518      16.236  -4.129 -16.513  1.00  0.00      WT1  H
+ATOM   7763  H2  TIP3W4518      15.712  -3.053 -15.501  1.00  0.00      WT1  H
+ATOM   7764  OH2 TIP3W4519      -3.515 -15.129 -21.813  1.00  0.00      WT1  O
+ATOM   7765  H1  TIP3W4519      -3.695 -15.347 -22.758  1.00  0.00      WT1  H
+ATOM   7766  H2  TIP3W4519      -2.701 -15.626 -21.685  1.00  0.00      WT1  H
+ATOM   7767  OH2 TIP3W4520      12.769 -10.156  -0.292  1.00  0.00      WT1  O
+ATOM   7768  H1  TIP3W4520      13.357 -10.753   0.203  1.00  0.00      WT1  H
+ATOM   7769  H2  TIP3W4520      12.577  -9.402   0.329  1.00  0.00      WT1  H
+ATOM   7770  OH2 TIP3W4521       5.610  31.166   9.619  1.00  0.00      WT1  O
+ATOM   7771  H1  TIP3W4521       6.105  31.617  10.285  1.00  0.00      WT1  H
+ATOM   7772  H2  TIP3W4521       4.878  31.786   9.464  1.00  0.00      WT1  H
+ATOM   7773  OH2 TIP3W4522      17.913 -29.651   5.044  1.00  0.00      WT1  O
+ATOM   7774  H1  TIP3W4522      18.532 -29.092   5.567  1.00  0.00      WT1  H
+ATOM   7775  H2  TIP3W4522      17.325 -28.929   4.675  1.00  0.00      WT1  H
+ATOM   7776  OH2 TIP3W4523       1.368 -20.292  -2.004  1.00  0.00      WT1  O
+ATOM   7777  H1  TIP3W4523       1.755 -20.804  -1.329  1.00  0.00      WT1  H
+ATOM   7778  H2  TIP3W4523       0.723 -19.723  -1.571  1.00  0.00      WT1  H
+ATOM   7779  OH2 TIP3W4524       7.485 -20.916  -7.423  1.00  0.00      WT1  O
+ATOM   7780  H1  TIP3W4524       7.074 -19.997  -7.309  1.00  0.00      WT1  H
+ATOM   7781  H2  TIP3W4524       6.704 -21.502  -7.319  1.00  0.00      WT1  H
+ATOM   7782  OH2 TIP3W4525      16.841  -0.767   2.368  1.00  0.00      WT1  O
+ATOM   7783  H1  TIP3W4525      17.668  -0.271   2.308  1.00  0.00      WT1  H
+ATOM   7784  H2  TIP3W4525      17.152  -1.534   2.876  1.00  0.00      WT1  H
+ATOM   7785  OH2 TIP3W4536       8.909 -12.290 -14.664  1.00  0.00      WT1  O
+ATOM   7786  H1  TIP3W4536       8.698 -12.043 -15.558  1.00  0.00      WT1  H
+ATOM   7787  H2  TIP3W4536       9.867 -12.150 -14.650  1.00  0.00      WT1  H
+ATOM   7788  OH2 TIP3W4537      -0.967  -8.946 -12.947  1.00  0.00      WT1  O
+ATOM   7789  H1  TIP3W4537      -1.507  -9.405 -13.596  1.00  0.00      WT1  H
+ATOM   7790  H2  TIP3W4537      -1.015  -9.516 -12.123  1.00  0.00      WT1  H
+ATOM   7791  OH2 TIP3W4538       8.404  -8.312 -17.069  1.00  0.00      WT1  O
+ATOM   7792  H1  TIP3W4538       8.334  -8.786 -16.187  1.00  0.00      WT1  H
+ATOM   7793  H2  TIP3W4538       9.324  -8.539 -17.309  1.00  0.00      WT1  H
+ATOM   7794  OH2 TIP3W4540      -1.323   3.654 -11.849  1.00  0.00      WT1  O
+ATOM   7795  H1  TIP3W4540      -0.901   3.614 -12.711  1.00  0.00      WT1  H
+ATOM   7796  H2  TIP3W4540      -1.700   2.757 -11.749  1.00  0.00      WT1  H
+ATOM   7797  OH2 TIP3W4541      10.952 -12.345  11.116  1.00  0.00      WT1  O
+ATOM   7798  H1  TIP3W4541      10.128 -12.409  10.678  1.00  0.00      WT1  H
+ATOM   7799  H2  TIP3W4541      10.642 -12.694  11.977  1.00  0.00      WT1  H
+ATOM   7800  OH2 TIP3W4543      -0.802 -13.635  13.251  1.00  0.00      WT1  O
+ATOM   7801  H1  TIP3W4543       0.003 -14.118  13.414  1.00  0.00      WT1  H
+ATOM   7802  H2  TIP3W4543      -1.051 -14.002  12.406  1.00  0.00      WT1  H
+ATOM   7803  OH2 TIP3W4545      14.057   4.317   3.820  1.00  0.00      WT1  O
+ATOM   7804  H1  TIP3W4545      13.901   3.840   3.030  1.00  0.00      WT1  H
+ATOM   7805  H2  TIP3W4545      14.792   4.913   3.559  1.00  0.00      WT1  H
+ATOM   7806  OH2 TIP3W4548      19.143  -5.920   6.857  1.00  0.00      WT1  O
+ATOM   7807  H1  TIP3W4548      19.428  -6.321   7.712  1.00  0.00      WT1  H
+ATOM   7808  H2  TIP3W4548      18.287  -5.517   7.179  1.00  0.00      WT1  H
+ATOM   7809  OH2 TIP3W4549      16.283 -16.797  11.127  1.00  0.00      WT1  O
+ATOM   7810  H1  TIP3W4549      16.405 -16.113  11.832  1.00  0.00      WT1  H
+ATOM   7811  H2  TIP3W4549      17.066 -17.312  11.206  1.00  0.00      WT1  H
+ATOM   7812  OH2 TIP3W4550      11.473 -19.486  20.749  1.00  0.00      WT1  O
+ATOM   7813  H1  TIP3W4550      11.566 -19.360  21.766  1.00  0.00      WT1  H
+ATOM   7814  H2  TIP3W4550      11.318 -20.449  20.755  1.00  0.00      WT1  H
+ATOM   7815  OH2 TIP3W4551       8.370   5.571  13.749  1.00  0.00      WT1  O
+ATOM   7816  H1  TIP3W4551       8.599   5.820  12.814  1.00  0.00      WT1  H
+ATOM   7817  H2  TIP3W4551       9.082   6.010  14.355  1.00  0.00      WT1  H
+ATOM   7818  OH2 TIP3W4553       0.150  -6.986 -17.376  1.00  0.00      WT1  O
+ATOM   7819  H1  TIP3W4553       0.245  -7.685 -18.112  1.00  0.00      WT1  H
+ATOM   7820  H2  TIP3W4553      -0.770  -6.722 -17.342  1.00  0.00      WT1  H
+ATOM   7821  OH2 TIP3W4558      15.030 -10.187 -17.611  1.00  0.00      WT1  O
+ATOM   7822  H1  TIP3W4558      15.579 -10.707 -18.112  1.00  0.00      WT1  H
+ATOM   7823  H2  TIP3W4558      14.339 -10.800 -17.361  1.00  0.00      WT1  H
+ATOM   7824  OH2 TIP3W4559      -6.267  -8.248 -17.119  1.00  0.00      WT1  O
+ATOM   7825  H1  TIP3W4559      -6.353  -8.973 -16.419  1.00  0.00      WT1  H
+ATOM   7826  H2  TIP3W4559      -6.272  -7.457 -16.532  1.00  0.00      WT1  H
+ATOM   7827  OH2 TIP3W4560      12.918  -6.616  -3.301  1.00  0.00      WT1  O
+ATOM   7828  H1  TIP3W4560      12.966  -6.538  -4.228  1.00  0.00      WT1  H
+ATOM   7829  H2  TIP3W4560      12.547  -5.739  -3.095  1.00  0.00      WT1  H
+ATOM   7830  OH2 TIP3W4561      11.967 -14.270 -20.100  1.00  0.00      WT1  O
+ATOM   7831  H1  TIP3W4561      11.299 -13.873 -20.693  1.00  0.00      WT1  H
+ATOM   7832  H2  TIP3W4561      11.473 -14.943 -19.620  1.00  0.00      WT1  H
+ATOM   7833  OH2 TIP3W4562      13.465 -10.858  -7.447  1.00  0.00      WT1  O
+ATOM   7834  H1  TIP3W4562      13.669 -11.300  -8.274  1.00  0.00      WT1  H
+ATOM   7835  H2  TIP3W4562      14.247 -10.958  -6.834  1.00  0.00      WT1  H
+ATOM   7836  OH2 TIP3W4563      15.621  -0.239 -12.486  1.00  0.00      WT1  O
+ATOM   7837  H1  TIP3W4563      15.481   0.409 -11.724  1.00  0.00      WT1  H
+ATOM   7838  H2  TIP3W4563      14.808  -0.715 -12.413  1.00  0.00      WT1  H
+ATOM   7839  OH2 TIP3W4564      10.396  -6.230  -0.391  1.00  0.00      WT1  O
+ATOM   7840  H1  TIP3W4564       9.998  -6.756   0.312  1.00  0.00      WT1  H
+ATOM   7841  H2  TIP3W4564      10.911  -5.602   0.126  1.00  0.00      WT1  H
+ATOM   7842  OH2 TIP3W4566      11.253  -2.961  14.767  1.00  0.00      WT1  O
+ATOM   7843  H1  TIP3W4566      11.882  -3.069  15.391  1.00  0.00      WT1  H
+ATOM   7844  H2  TIP3W4566      10.995  -2.036  14.928  1.00  0.00      WT1  H
+ATOM   7845  OH2 TIP3W4567      -0.710  -4.260  12.706  1.00  0.00      WT1  O
+ATOM   7846  H1  TIP3W4567      -1.115  -4.718  13.379  1.00  0.00      WT1  H
+ATOM   7847  H2  TIP3W4567      -1.293  -3.612  12.472  1.00  0.00      WT1  H
+ATOM   7848  OH2 TIP3W4568       9.100  -8.392  11.034  1.00  0.00      WT1  O
+ATOM   7849  H1  TIP3W4568       8.424  -8.336  11.713  1.00  0.00      WT1  H
+ATOM   7850  H2  TIP3W4568       8.677  -8.185  10.126  1.00  0.00      WT1  H
+ATOM   7851  OH2 TIP3W4569       9.097 -15.607  -9.827  1.00  0.00      WT1  O
+ATOM   7852  H1  TIP3W4569       9.732 -15.027  -9.418  1.00  0.00      WT1  H
+ATOM   7853  H2  TIP3W4569       9.378 -15.649 -10.812  1.00  0.00      WT1  H
+ATOM   7854  OH2 TIP3W4570      15.549 -12.985  21.424  1.00  0.00      WT1  O
+ATOM   7855  H1  TIP3W4570      15.803 -12.661  20.533  1.00  0.00      WT1  H
+ATOM   7856  H2  TIP3W4570      16.193 -13.744  21.484  1.00  0.00      WT1  H
+ATOM   7857  OH2 TIP3W4574      10.603 -14.059  13.225  1.00  0.00      WT1  O
+ATOM   7858  H1  TIP3W4574      10.795 -14.986  13.269  1.00  0.00      WT1  H
+ATOM   7859  H2  TIP3W4574       9.701 -13.952  13.527  1.00  0.00      WT1  H
+ATOM   7860  OH2 TIP3W4578       0.832  -5.223 -15.130  1.00  0.00      WT1  O
+ATOM   7861  H1  TIP3W4578       0.680  -5.758 -14.318  1.00  0.00      WT1  H
+ATOM   7862  H2  TIP3W4578       0.775  -5.899 -15.840  1.00  0.00      WT1  H
+ATOM   7863  OH2 TIP3W4581      16.900 -14.211 -11.329  1.00  0.00      WT1  O
+ATOM   7864  H1  TIP3W4581      17.211 -13.697 -10.586  1.00  0.00      WT1  H
+ATOM   7865  H2  TIP3W4581      17.142 -15.144 -11.060  1.00  0.00      WT1  H
+ATOM   7866  OH2 TIP3W4582       2.234 -13.486 -19.677  1.00  0.00      WT1  O
+ATOM   7867  H1  TIP3W4582       1.401 -13.172 -20.076  1.00  0.00      WT1  H
+ATOM   7868  H2  TIP3W4582       2.224 -14.442 -19.883  1.00  0.00      WT1  H
+ATOM   7869  OH2 TIP3W4585      15.709  -9.748   6.811  1.00  0.00      WT1  O
+ATOM   7870  H1  TIP3W4585      15.610 -10.157   5.935  1.00  0.00      WT1  H
+ATOM   7871  H2  TIP3W4585      14.971  -9.153   6.872  1.00  0.00      WT1  H
+ATOM   7872  OH2 TIP3W4587       6.889  -5.451   8.008  1.00  0.00      WT1  O
+ATOM   7873  H1  TIP3W4587       7.569  -4.886   8.363  1.00  0.00      WT1  H
+ATOM   7874  H2  TIP3W4587       6.922  -5.291   7.068  1.00  0.00      WT1  H
+ATOM   7875  OH2 TIP3W4589      -4.092  16.995  10.472  1.00  0.00      WT1  O
+ATOM   7876  H1  TIP3W4589      -4.466  16.802  11.345  1.00  0.00      WT1  H
+ATOM   7877  H2  TIP3W4589      -3.595  17.829  10.668  1.00  0.00      WT1  H
+ATOM   7878  OH2 TIP3W4592       5.505  -5.460  13.575  1.00  0.00      WT1  O
+ATOM   7879  H1  TIP3W4592       4.549  -5.454  13.464  1.00  0.00      WT1  H
+ATOM   7880  H2  TIP3W4592       5.800  -5.288  12.639  1.00  0.00      WT1  H
+ATOM   7881  OH2 TIP3W4593      -1.885   1.450  19.952  1.00  0.00      WT1  O
+ATOM   7882  H1  TIP3W4593      -1.764   0.749  19.247  1.00  0.00      WT1  H
+ATOM   7883  H2  TIP3W4593      -1.309   2.065  19.644  1.00  0.00      WT1  H
+ATOM   7884  OH2 TIP3W4595       8.393   0.287  21.572  1.00  0.00      WT1  O
+ATOM   7885  H1  TIP3W4595       8.571  -0.636  21.730  1.00  0.00      WT1  H
+ATOM   7886  H2  TIP3W4595       7.893   0.306  20.802  1.00  0.00      WT1  H
+ATOM   7887  OH2 TIP3W4596      19.867 -16.183  21.189  1.00  0.00      WT1  O
+ATOM   7888  H1  TIP3W4596      20.222 -17.063  21.190  1.00  0.00      WT1  H
+ATOM   7889  H2  TIP3W4596      19.260 -16.093  21.872  1.00  0.00      WT1  H
+ATOM   7890  OH2 TIP3W4599      14.705  -4.759 -21.346  1.00  0.00      WT1  O
+ATOM   7891  H1  TIP3W4599      13.851  -4.302 -21.246  1.00  0.00      WT1  H
+ATOM   7892  H2  TIP3W4599      15.353  -4.078 -21.594  1.00  0.00      WT1  H
+ATOM   7893  OH2 TIP3W4600      14.414  -1.485 -19.487  1.00  0.00      WT1  O
+ATOM   7894  H1  TIP3W4600      15.241  -1.332 -19.051  1.00  0.00      WT1  H
+ATOM   7895  H2  TIP3W4600      13.820  -0.709 -19.271  1.00  0.00      WT1  H
+ATOM   7896  OH2 TIP3W4602       3.751   8.635 -11.139  1.00  0.00      WT1  O
+ATOM   7897  H1  TIP3W4602       3.484   7.738 -10.848  1.00  0.00      WT1  H
+ATOM   7898  H2  TIP3W4602       3.095   8.887 -11.856  1.00  0.00      WT1  H
+ATOM   7899  OH2 TIP3W4603      -4.703  11.806  -7.876  1.00  0.00      WT1  O
+ATOM   7900  H1  TIP3W4603      -4.112  12.453  -7.463  1.00  0.00      WT1  H
+ATOM   7901  H2  TIP3W4603      -4.975  12.257  -8.758  1.00  0.00      WT1  H
+ATOM   7902  OH2 TIP3W4604      20.846  12.577  15.272  1.00  0.00      WT1  O
+ATOM   7903  H1  TIP3W4604      20.223  11.862  14.995  1.00  0.00      WT1  H
+ATOM   7904  H2  TIP3W4604      21.360  12.816  14.490  1.00  0.00      WT1  H
+ATOM   7905  OH2 TIP3W4605       8.761  -3.500  -0.072  1.00  0.00      WT1  O
+ATOM   7906  H1  TIP3W4605       7.933  -3.742   0.398  1.00  0.00      WT1  H
+ATOM   7907  H2  TIP3W4605       9.236  -4.383  -0.043  1.00  0.00      WT1  H
+ATOM   7908  OH2 TIP3W4607      14.429 -14.900   2.791  1.00  0.00      WT1  O
+ATOM   7909  H1  TIP3W4607      14.653 -14.504   3.725  1.00  0.00      WT1  H
+ATOM   7910  H2  TIP3W4607      15.193 -15.406   2.583  1.00  0.00      WT1  H
+ATOM   7911  OH2 TIP3W4608      -0.441   0.926  14.335  1.00  0.00      WT1  O
+ATOM   7912  H1  TIP3W4608      -0.607   0.108  14.807  1.00  0.00      WT1  H
+ATOM   7913  H2  TIP3W4608       0.004   0.649  13.547  1.00  0.00      WT1  H
+ATOM   7914  OH2 TIP3W4610      17.579 -13.958   1.330  1.00  0.00      WT1  O
+ATOM   7915  H1  TIP3W4610      17.450 -13.295   0.649  1.00  0.00      WT1  H
+ATOM   7916  H2  TIP3W4610      17.578 -13.483   2.168  1.00  0.00      WT1  H
+ATOM   7917  OH2 TIP3W4611      12.965  -3.561  16.784  1.00  0.00      WT1  O
+ATOM   7918  H1  TIP3W4611      13.445  -3.833  17.584  1.00  0.00      WT1  H
+ATOM   7919  H2  TIP3W4611      12.118  -3.999  16.941  1.00  0.00      WT1  H
+ATOM   7920  OH2 TIP3W4613      11.716  14.900  21.650  1.00  0.00      WT1  O
+ATOM   7921  H1  TIP3W4613      11.383  15.538  22.328  1.00  0.00      WT1  H
+ATOM   7922  H2  TIP3W4613      12.050  14.188  22.190  1.00  0.00      WT1  H
+ATOM   7923  OH2 TIP3W4619      20.835 -13.694  20.160  1.00  0.00      WT1  O
+ATOM   7924  H1  TIP3W4619      20.866 -12.988  20.735  1.00  0.00      WT1  H
+ATOM   7925  H2  TIP3W4619      20.392 -14.419  20.679  1.00  0.00      WT1  H
+ATOM   7926  OH2 TIP3W4621       5.658   6.747 -13.046  1.00  0.00      WT1  O
+ATOM   7927  H1  TIP3W4621       5.729   6.735 -12.097  1.00  0.00      WT1  H
+ATOM   7928  H2  TIP3W4621       5.476   7.710 -13.170  1.00  0.00      WT1  H
+ATOM   7929  OH2 TIP3W4622      19.038   6.641 -20.332  1.00  0.00      WT1  O
+ATOM   7930  H1  TIP3W4622      19.447   7.430 -20.699  1.00  0.00      WT1  H
+ATOM   7931  H2  TIP3W4622      19.375   6.621 -19.492  1.00  0.00      WT1  H
+ATOM   7932  OH2 TIP3W4623       4.637   6.607  -9.227  1.00  0.00      WT1  O
+ATOM   7933  H1  TIP3W4623       4.157   7.187  -8.591  1.00  0.00      WT1  H
+ATOM   7934  H2  TIP3W4623       4.264   5.677  -9.050  1.00  0.00      WT1  H
+ATOM   7935  OH2 TIP3W4624      17.074  -9.658  -3.984  1.00  0.00      WT1  O
+ATOM   7936  H1  TIP3W4624      17.413  -9.489  -4.894  1.00  0.00      WT1  H
+ATOM   7937  H2  TIP3W4624      17.538  -8.995  -3.488  1.00  0.00      WT1  H
+ATOM   7938  OH2 TIP3W4625       2.764  -7.662  -9.760  1.00  0.00      WT1  O
+ATOM   7939  H1  TIP3W4625       3.616  -8.179  -9.807  1.00  0.00      WT1  H
+ATOM   7940  H2  TIP3W4625       2.436  -7.890  -8.883  1.00  0.00      WT1  H
+ATOM   7941  OH2 TIP3W4627       9.775   4.023  -6.635  1.00  0.00      WT1  O
+ATOM   7942  H1  TIP3W4627       9.202   3.892  -5.924  1.00  0.00      WT1  H
+ATOM   7943  H2  TIP3W4627       9.246   3.687  -7.404  1.00  0.00      WT1  H
+ATOM   7944  OH2 TIP3W4628      16.941  -6.362 -14.561  1.00  0.00      WT1  O
+ATOM   7945  H1  TIP3W4628      16.352  -7.147 -14.575  1.00  0.00      WT1  H
+ATOM   7946  H2  TIP3W4628      16.466  -5.723 -15.091  1.00  0.00      WT1  H
+ATOM   7947  OH2 TIP3W4631      -5.160  -3.194  17.459  1.00  0.00      WT1  O
+ATOM   7948  H1  TIP3W4631      -5.759  -3.879  17.571  1.00  0.00      WT1  H
+ATOM   7949  H2  TIP3W4631      -5.446  -2.526  18.069  1.00  0.00      WT1  H
+ATOM   7950  OH2 TIP3W4632       2.618  10.862   9.402  1.00  0.00      WT1  O
+ATOM   7951  H1  TIP3W4632       2.343  10.279  10.161  1.00  0.00      WT1  H
+ATOM   7952  H2  TIP3W4632       3.370  10.370   8.981  1.00  0.00      WT1  H
+ATOM   7953  OH2 TIP3W4633       9.181   6.871   3.963  1.00  0.00      WT1  O
+ATOM   7954  H1  TIP3W4633      10.140   7.157   3.844  1.00  0.00      WT1  H
+ATOM   7955  H2  TIP3W4633       9.060   6.605   4.860  1.00  0.00      WT1  H
+ATOM   7956  OH2 TIP3W4634      10.126   9.588  11.349  1.00  0.00      WT1  O
+ATOM   7957  H1  TIP3W4634      10.672  10.081  11.933  1.00  0.00      WT1  H
+ATOM   7958  H2  TIP3W4634      10.391   9.896  10.488  1.00  0.00      WT1  H
+ATOM   7959  OH2 TIP3W4635      -3.186  16.065  18.001  1.00  0.00      WT1  O
+ATOM   7960  H1  TIP3W4635      -2.418  15.440  18.143  1.00  0.00      WT1  H
+ATOM   7961  H2  TIP3W4635      -3.210  16.721  18.747  1.00  0.00      WT1  H
+ATOM   7962  OH2 TIP3W4636       5.904   6.980  21.067  1.00  0.00      WT1  O
+ATOM   7963  H1  TIP3W4636       5.387   7.395  20.358  1.00  0.00      WT1  H
+ATOM   7964  H2  TIP3W4636       6.459   7.653  21.392  1.00  0.00      WT1  H
+ATOM   7965  OH2 TIP3W4641       8.460   0.662 -18.041  1.00  0.00      WT1  O
+ATOM   7966  H1  TIP3W4641       9.103   0.768 -17.251  1.00  0.00      WT1  H
+ATOM   7967  H2  TIP3W4641       7.625   1.198 -17.880  1.00  0.00      WT1  H
+ATOM   7968  OH2 TIP3W4643       3.769  16.979 -20.296  1.00  0.00      WT1  O
+ATOM   7969  H1  TIP3W4643       3.908  17.259 -21.247  1.00  0.00      WT1  H
+ATOM   7970  H2  TIP3W4643       3.580  16.067 -20.388  1.00  0.00      WT1  H
+ATOM   7971  OH2 TIP3W4644      19.662  -5.289 -11.681  1.00  0.00      WT1  O
+ATOM   7972  H1  TIP3W4644      19.542  -5.361 -12.655  1.00  0.00      WT1  H
+ATOM   7973  H2  TIP3W4644      20.061  -6.107 -11.408  1.00  0.00      WT1  H
+ATOM   7974  OH2 TIP3W4645       6.089   1.512 -13.444  1.00  0.00      WT1  O
+ATOM   7975  H1  TIP3W4645       5.747   0.587 -13.427  1.00  0.00      WT1  H
+ATOM   7976  H2  TIP3W4645       5.571   1.928 -12.785  1.00  0.00      WT1  H
+ATOM   7977  OH2 TIP3W4647      17.361   2.343  -6.108  1.00  0.00      WT1  O
+ATOM   7978  H1  TIP3W4647      17.787   2.359  -5.236  1.00  0.00      WT1  H
+ATOM   7979  H2  TIP3W4647      17.188   1.389  -6.217  1.00  0.00      WT1  H
+ATOM   7980  OH2 TIP3W4648      12.748   7.989 -14.392  1.00  0.00      WT1  O
+ATOM   7981  H1  TIP3W4648      12.511   8.010 -13.481  1.00  0.00      WT1  H
+ATOM   7982  H2  TIP3W4648      12.641   7.032 -14.666  1.00  0.00      WT1  H
+ATOM   7983  OH2 TIP3W4651      12.538   9.960   2.096  1.00  0.00      WT1  O
+ATOM   7984  H1  TIP3W4651      11.917  10.504   2.549  1.00  0.00      WT1  H
+ATOM   7985  H2  TIP3W4651      11.946   9.443   1.498  1.00  0.00      WT1  H
+ATOM   7986  OH2 TIP3W4652      20.423   5.746  12.559  1.00  0.00      WT1  O
+ATOM   7987  H1  TIP3W4652      20.497   4.873  12.949  1.00  0.00      WT1  H
+ATOM   7988  H2  TIP3W4652      20.249   6.353  13.368  1.00  0.00      WT1  H
+ATOM   7989  OH2 TIP3W4653      10.509   3.573   7.310  1.00  0.00      WT1  O
+ATOM   7990  H1  TIP3W4653      10.537   4.082   6.533  1.00  0.00      WT1  H
+ATOM   7991  H2  TIP3W4653      11.438   3.309   7.336  1.00  0.00      WT1  H
+ATOM   7992  OH2 TIP3W4654      -5.185  -7.427  16.209  1.00  0.00      WT1  O
+ATOM   7993  H1  TIP3W4654      -4.231  -7.311  16.043  1.00  0.00      WT1  H
+ATOM   7994  H2  TIP3W4654      -5.617  -7.111  15.397  1.00  0.00      WT1  H
+ATOM   7995  OH2 TIP3W4655      16.881   2.546  17.186  1.00  0.00      WT1  O
+ATOM   7996  H1  TIP3W4655      16.886   2.317  18.162  1.00  0.00      WT1  H
+ATOM   7997  H2  TIP3W4655      17.018   1.735  16.722  1.00  0.00      WT1  H
+ATOM   7998  OH2 TIP3W4663       3.935  -5.178  -8.501  1.00  0.00      WT1  O
+ATOM   7999  H1  TIP3W4663       4.765  -5.338  -8.021  1.00  0.00      WT1  H
+ATOM   8000  H2  TIP3W4663       3.997  -5.924  -9.131  1.00  0.00      WT1  H
+ATOM   8001  OH2 TIP3W4664       7.661  23.222 -18.287  1.00  0.00      WT1  O
+ATOM   8002  H1  TIP3W4664       8.497  23.629 -18.636  1.00  0.00      WT1  H
+ATOM   8003  H2  TIP3W4664       7.792  23.165 -17.326  1.00  0.00      WT1  H
+ATOM   8004  OH2 TIP3W4665      15.761   8.433 -10.181  1.00  0.00      WT1  O
+ATOM   8005  H1  TIP3W4665      15.770   7.601  -9.638  1.00  0.00      WT1  H
+ATOM   8006  H2  TIP3W4665      15.879   8.149 -11.116  1.00  0.00      WT1  H
+ATOM   8007  OH2 TIP3W4666      19.748   4.279  -8.381  1.00  0.00      WT1  O
+ATOM   8008  H1  TIP3W4666      20.455   4.806  -7.892  1.00  0.00      WT1  H
+ATOM   8009  H2  TIP3W4666      20.053   4.205  -9.313  1.00  0.00      WT1  H
+ATOM   8010  OH2 TIP3W4667       5.414   9.470  -8.945  1.00  0.00      WT1  O
+ATOM   8011  H1  TIP3W4667       6.016   9.674  -9.641  1.00  0.00      WT1  H
+ATOM   8012  H2  TIP3W4667       4.628   9.148  -9.415  1.00  0.00      WT1  H
+ATOM   8013  OH2 TIP3W4668      10.364   6.617  -7.056  1.00  0.00      WT1  O
+ATOM   8014  H1  TIP3W4668      10.255   5.697  -6.797  1.00  0.00      WT1  H
+ATOM   8015  H2  TIP3W4668      10.181   6.485  -8.020  1.00  0.00      WT1  H
+ATOM   8016  OH2 TIP3W4669      -4.295   2.566   8.471  1.00  0.00      WT1  O
+ATOM   8017  H1  TIP3W4669      -4.561   1.840   7.950  1.00  0.00      WT1  H
+ATOM   8018  H2  TIP3W4669      -4.419   3.296   7.822  1.00  0.00      WT1  H
+ATOM   8019  OH2 TIP3W4670      19.099   6.906  -1.940  1.00  0.00      WT1  O
+ATOM   8020  H1  TIP3W4670      19.512   6.629  -1.180  1.00  0.00      WT1  H
+ATOM   8021  H2  TIP3W4670      18.275   7.297  -1.570  1.00  0.00      WT1  H
+ATOM   8022  OH2 TIP3W4671      19.227   4.699   2.571  1.00  0.00      WT1  O
+ATOM   8023  H1  TIP3W4671      19.791   4.303   1.815  1.00  0.00      WT1  H
+ATOM   8024  H2  TIP3W4671      18.987   5.546   2.177  1.00  0.00      WT1  H
+ATOM   8025  OH2 TIP3W4672      12.983   2.327   7.451  1.00  0.00      WT1  O
+ATOM   8026  H1  TIP3W4672      13.038   1.571   8.073  1.00  0.00      WT1  H
+ATOM   8027  H2  TIP3W4672      13.037   1.900   6.566  1.00  0.00      WT1  H
+ATOM   8028  OH2 TIP3W4673       0.919  17.450  -2.134  1.00  0.00      WT1  O
+ATOM   8029  H1  TIP3W4673       1.430  17.425  -1.344  1.00  0.00      WT1  H
+ATOM   8030  H2  TIP3W4673       1.552  17.352  -2.789  1.00  0.00      WT1  H
+ATOM   8031  OH2 TIP3W4674      11.456   8.331  18.023  1.00  0.00      WT1  O
+ATOM   8032  H1  TIP3W4674      11.234   8.434  18.996  1.00  0.00      WT1  H
+ATOM   8033  H2  TIP3W4674      10.905   9.013  17.543  1.00  0.00      WT1  H
+ATOM   8034  OH2 TIP3W4675      12.986  13.809  -1.132  1.00  0.00      WT1  O
+ATOM   8035  H1  TIP3W4675      12.635  13.302  -1.885  1.00  0.00      WT1  H
+ATOM   8036  H2  TIP3W4675      12.275  14.469  -1.046  1.00  0.00      WT1  H
+ATOM   8037  OH2 TIP3W4676       7.756  11.312  14.663  1.00  0.00      WT1  O
+ATOM   8038  H1  TIP3W4676       7.599  10.718  13.912  1.00  0.00      WT1  H
+ATOM   8039  H2  TIP3W4676       8.446  12.037  14.290  1.00  0.00      WT1  H
+ATOM   8040  OH2 TIP3W4677       8.860   6.830  11.170  1.00  0.00      WT1  O
+ATOM   8041  H1  TIP3W4677       9.577   7.277  10.734  1.00  0.00      WT1  H
+ATOM   8042  H2  TIP3W4677       8.636   6.107  10.560  1.00  0.00      WT1  H
+ATOM   8043  OH2 TIP3W4678       6.459  23.375  19.917  1.00  0.00      WT1  O
+ATOM   8044  H1  TIP3W4678       7.348  23.581  19.542  1.00  0.00      WT1  H
+ATOM   8045  H2  TIP3W4678       5.891  23.327  19.133  1.00  0.00      WT1  H
+ATOM   8046  OH2 TIP3W4685      10.386   1.073 -10.334  1.00  0.00      WT1  O
+ATOM   8047  H1  TIP3W4685      10.397   0.220  -9.849  1.00  0.00      WT1  H
+ATOM   8048  H2  TIP3W4685       9.947   0.891 -11.187  1.00  0.00      WT1  H
+ATOM   8049  OH2 TIP3W4686      12.379  12.698  -6.989  1.00  0.00      WT1  O
+ATOM   8050  H1  TIP3W4686      12.016  13.366  -6.418  1.00  0.00      WT1  H
+ATOM   8051  H2  TIP3W4686      13.113  12.253  -6.456  1.00  0.00      WT1  H
+ATOM   8052  OH2 TIP3W4687      16.731   4.988 -10.242  1.00  0.00      WT1  O
+ATOM   8053  H1  TIP3W4687      16.445   5.353  -9.380  1.00  0.00      WT1  H
+ATOM   8054  H2  TIP3W4687      16.468   5.720 -10.793  1.00  0.00      WT1  H
+ATOM   8055  OH2 TIP3W4688      15.327  20.275   3.800  1.00  0.00      WT1  O
+ATOM   8056  H1  TIP3W4688      15.183  19.302   3.585  1.00  0.00      WT1  H
+ATOM   8057  H2  TIP3W4688      14.466  20.594   3.677  1.00  0.00      WT1  H
+ATOM   8058  OH2 TIP3W4689      16.127  10.327   0.304  1.00  0.00      WT1  O
+ATOM   8059  H1  TIP3W4689      16.346  11.260   0.414  1.00  0.00      WT1  H
+ATOM   8060  H2  TIP3W4689      15.317  10.397  -0.225  1.00  0.00      WT1  H
+ATOM   8061  OH2 TIP3W4690       3.189  17.006  -4.148  1.00  0.00      WT1  O
+ATOM   8062  H1  TIP3W4690       4.058  17.331  -4.579  1.00  0.00      WT1  H
+ATOM   8063  H2  TIP3W4690       2.524  17.639  -4.406  1.00  0.00      WT1  H
+ATOM   8064  OH2 TIP3W4691      18.381   7.147   1.363  1.00  0.00      WT1  O
+ATOM   8065  H1  TIP3W4691      19.171   7.737   1.466  1.00  0.00      WT1  H
+ATOM   8066  H2  TIP3W4691      17.659   7.721   1.387  1.00  0.00      WT1  H
+ATOM   8067  OH2 TIP3W4692       6.101   7.204  14.110  1.00  0.00      WT1  O
+ATOM   8068  H1  TIP3W4692       6.528   7.593  14.876  1.00  0.00      WT1  H
+ATOM   8069  H2  TIP3W4692       6.817   6.617  13.776  1.00  0.00      WT1  H
+ATOM   8070  OH2 TIP3W4693      12.822  12.498   6.479  1.00  0.00      WT1  O
+ATOM   8071  H1  TIP3W4693      13.215  13.229   7.087  1.00  0.00      WT1  H
+ATOM   8072  H2  TIP3W4693      13.204  11.735   6.877  1.00  0.00      WT1  H
+ATOM   8073  OH2 TIP3W4694      19.407  12.388  -2.725  1.00  0.00      WT1  O
+ATOM   8074  H1  TIP3W4694      19.640  12.709  -3.674  1.00  0.00      WT1  H
+ATOM   8075  H2  TIP3W4694      19.521  11.413  -2.815  1.00  0.00      WT1  H
+ATOM   8076  OH2 TIP3W4695       1.191  -6.384  18.613  1.00  0.00      WT1  O
+ATOM   8077  H1  TIP3W4695       1.858  -6.849  19.111  1.00  0.00      WT1  H
+ATOM   8078  H2  TIP3W4695       0.581  -6.215  19.356  1.00  0.00      WT1  H
+ATOM   8079  OH2 TIP3W4696      14.525  10.528  10.245  1.00  0.00      WT1  O
+ATOM   8080  H1  TIP3W4696      14.082  10.940  11.044  1.00  0.00      WT1  H
+ATOM   8081  H2  TIP3W4696      14.485   9.545  10.355  1.00  0.00      WT1  H
+ATOM   8082  OH2 TIP3W4697       9.235  16.999  19.186  1.00  0.00      WT1  O
+ATOM   8083  H1  TIP3W4697       9.046  17.087  18.187  1.00  0.00      WT1  H
+ATOM   8084  H2  TIP3W4697       8.939  17.842  19.514  1.00  0.00      WT1  H
+ATOM   8085  OH2 TIP3W4700      15.691  18.421  15.934  1.00  0.00      WT1  O
+ATOM   8086  H1  TIP3W4700      15.599  18.972  15.069  1.00  0.00      WT1  H
+ATOM   8087  H2  TIP3W4700      15.368  18.973  16.684  1.00  0.00      WT1  H
+ATOM   8088  OH2 TIP3W4704      12.096  29.225 -11.264  1.00  0.00      WT1  O
+ATOM   8089  H1  TIP3W4704      11.157  29.236 -10.982  1.00  0.00      WT1  H
+ATOM   8090  H2  TIP3W4704      11.964  28.902 -12.194  1.00  0.00      WT1  H
+ATOM   8091  OH2 TIP3W4705      19.183  22.364 -18.080  1.00  0.00      WT1  O
+ATOM   8092  H1  TIP3W4705      18.665  23.046 -18.579  1.00  0.00      WT1  H
+ATOM   8093  H2  TIP3W4705      18.503  21.833 -17.637  1.00  0.00      WT1  H
+ATOM   8094  OH2 TIP3W4707      12.742  20.937  -8.878  1.00  0.00      WT1  O
+ATOM   8095  H1  TIP3W4707      12.053  21.472  -8.471  1.00  0.00      WT1  H
+ATOM   8096  H2  TIP3W4707      13.118  21.592  -9.544  1.00  0.00      WT1  H
+ATOM   8097  OH2 TIP3W4708       5.389  13.150  -4.270  1.00  0.00      WT1  O
+ATOM   8098  H1  TIP3W4708       5.059  13.018  -3.393  1.00  0.00      WT1  H
+ATOM   8099  H2  TIP3W4708       5.968  13.925  -4.193  1.00  0.00      WT1  H
+ATOM   8100  OH2 TIP3W4710       9.295   9.222 -16.794  1.00  0.00      WT1  O
+ATOM   8101  H1  TIP3W4710       9.033   8.362 -16.492  1.00  0.00      WT1  H
+ATOM   8102  H2  TIP3W4710      10.170   9.329 -16.378  1.00  0.00      WT1  H
+ATOM   8103  OH2 TIP3W4711      17.849  24.117   4.958  1.00  0.00      WT1  O
+ATOM   8104  H1  TIP3W4711      17.025  23.516   5.102  1.00  0.00      WT1  H
+ATOM   8105  H2  TIP3W4711      17.897  24.653   5.793  1.00  0.00      WT1  H
+ATOM   8106  OH2 TIP3W4712       6.123   3.426   2.975  1.00  0.00      WT1  O
+ATOM   8107  H1  TIP3W4712       6.563   3.265   3.791  1.00  0.00      WT1  H
+ATOM   8108  H2  TIP3W4712       6.555   4.274   2.702  1.00  0.00      WT1  H
+ATOM   8109  OH2 TIP3W4713       8.776  11.529  -6.673  1.00  0.00      WT1  O
+ATOM   8110  H1  TIP3W4713       9.330  11.869  -7.390  1.00  0.00      WT1  H
+ATOM   8111  H2  TIP3W4713       9.099  10.627  -6.594  1.00  0.00      WT1  H
+ATOM   8112  OH2 TIP3W4715      21.132   7.270  18.874  1.00  0.00      WT1  O
+ATOM   8113  H1  TIP3W4715      20.166   7.381  19.068  1.00  0.00      WT1  H
+ATOM   8114  H2  TIP3W4715      21.309   6.500  19.469  1.00  0.00      WT1  H
+ATOM   8115  OH2 TIP3W4717      20.737  12.952   8.662  1.00  0.00      WT1  O
+ATOM   8116  H1  TIP3W4717      21.411  13.109   9.299  1.00  0.00      WT1  H
+ATOM   8117  H2  TIP3W4717      21.163  12.576   7.918  1.00  0.00      WT1  H
+ATOM   8118  OH2 TIP3W4725      16.534  -1.443 -15.077  1.00  0.00      WT1  O
+ATOM   8119  H1  TIP3W4725      16.480  -0.968 -14.181  1.00  0.00      WT1  H
+ATOM   8120  H2  TIP3W4725      15.948  -0.870 -15.589  1.00  0.00      WT1  H
+ATOM   8121  OH2 TIP3W4727      18.786  30.384 -15.615  1.00  0.00      WT1  O
+ATOM   8122  H1  TIP3W4727      19.298  31.089 -15.147  1.00  0.00      WT1  H
+ATOM   8123  H2  TIP3W4727      19.311  30.111 -16.389  1.00  0.00      WT1  H
+ATOM   8124  OH2 TIP3W4729       5.575  27.963 -22.815  1.00  0.00      WT1  O
+ATOM   8125  H1  TIP3W4729       5.881  28.538 -22.125  1.00  0.00      WT1  H
+ATOM   8126  H2  TIP3W4729       5.314  27.139 -22.317  1.00  0.00      WT1  H
+ATOM   8127  OH2 TIP3W4730       5.762  24.332   8.190  1.00  0.00      WT1  O
+ATOM   8128  H1  TIP3W4730       5.891  24.426   9.133  1.00  0.00      WT1  H
+ATOM   8129  H2  TIP3W4730       6.011  23.389   8.069  1.00  0.00      WT1  H
+ATOM   8130  OH2 TIP3W4731       9.189  18.304   4.527  1.00  0.00      WT1  O
+ATOM   8131  H1  TIP3W4731       9.321  17.524   3.888  1.00  0.00      WT1  H
+ATOM   8132  H2  TIP3W4731       8.205  18.289   4.602  1.00  0.00      WT1  H
+ATOM   8133  OH2 TIP3W4732      16.705   2.043 -16.351  1.00  0.00      WT1  O
+ATOM   8134  H1  TIP3W4732      15.966   2.568 -16.558  1.00  0.00      WT1  H
+ATOM   8135  H2  TIP3W4732      16.364   1.146 -16.508  1.00  0.00      WT1  H
+ATOM   8136  OH2 TIP3W4734      17.162  15.441  18.541  1.00  0.00      WT1  O
+ATOM   8137  H1  TIP3W4734      17.985  16.006  18.598  1.00  0.00      WT1  H
+ATOM   8138  H2  TIP3W4734      17.237  15.077  17.694  1.00  0.00      WT1  H
+ATOM   8139  OH2 TIP3W4735      18.893  10.965   8.680  1.00  0.00      WT1  O
+ATOM   8140  H1  TIP3W4735      19.517  10.204   8.719  1.00  0.00      WT1  H
+ATOM   8141  H2  TIP3W4735      19.522  11.667   8.878  1.00  0.00      WT1  H
+ATOM   8142  OH2 TIP3W4736      20.331  19.773  10.061  1.00  0.00      WT1  O
+ATOM   8143  H1  TIP3W4736      21.052  19.805   9.454  1.00  0.00      WT1  H
+ATOM   8144  H2  TIP3W4736      20.545  19.039  10.644  1.00  0.00      WT1  H
+ATOM   8145  OH2 TIP3W4737      14.532  30.153  19.212  1.00  0.00      WT1  O
+ATOM   8146  H1  TIP3W4737      13.801  29.684  18.757  1.00  0.00      WT1  H
+ATOM   8147  H2  TIP3W4737      15.207  30.068  18.494  1.00  0.00      WT1  H
+ATOM   8148  OH2 TIP3W4738       6.450  17.991   9.214  1.00  0.00      WT1  O
+ATOM   8149  H1  TIP3W4738       6.862  17.453   8.481  1.00  0.00      WT1  H
+ATOM   8150  H2  TIP3W4738       7.081  18.636   9.382  1.00  0.00      WT1  H
+ATOM   8151  OH2 TIP3W4740       7.366  14.962  11.657  1.00  0.00      WT1  O
+ATOM   8152  H1  TIP3W4740       6.527  14.789  11.836  1.00  0.00      WT1  H
+ATOM   8153  H2  TIP3W4740       7.450  15.856  11.888  1.00  0.00      WT1  H
+ATOM   8154  OH2 TIP3W4745       4.966  24.207  21.886  1.00  0.00      WT1  O
+ATOM   8155  H1  TIP3W4745       4.068  24.483  21.567  1.00  0.00      WT1  H
+ATOM   8156  H2  TIP3W4745       5.386  23.655  21.199  1.00  0.00      WT1  H
+ATOM   8157  OH2 TIP3W4750       9.686   9.517 -13.318  1.00  0.00      WT1  O
+ATOM   8158  H1  TIP3W4750      10.041   8.654 -13.233  1.00  0.00      WT1  H
+ATOM   8159  H2  TIP3W4750      10.492  10.098 -13.240  1.00  0.00      WT1  H
+ATOM   8160  OH2 TIP3W4751       7.355   6.581  -9.917  1.00  0.00      WT1  O
+ATOM   8161  H1  TIP3W4751       7.407   7.543 -10.089  1.00  0.00      WT1  H
+ATOM   8162  H2  TIP3W4751       6.404   6.458  -9.668  1.00  0.00      WT1  H
+ATOM   8163  OH2 TIP3W4753      10.282  15.150   4.308  1.00  0.00      WT1  O
+ATOM   8164  H1  TIP3W4753      10.483  14.865   3.365  1.00  0.00      WT1  H
+ATOM   8165  H2  TIP3W4753      10.203  14.322   4.790  1.00  0.00      WT1  H
+ATOM   8166  OH2 TIP3W4754      -3.646  21.783   3.628  1.00  0.00      WT1  O
+ATOM   8167  H1  TIP3W4754      -4.273  21.183   3.239  1.00  0.00      WT1  H
+ATOM   8168  H2  TIP3W4754      -3.925  21.776   4.566  1.00  0.00      WT1  H
+ATOM   8169  OH2 TIP3W4755      13.412  16.040   1.468  1.00  0.00      WT1  O
+ATOM   8170  H1  TIP3W4755      13.796  15.125   1.495  1.00  0.00      WT1  H
+ATOM   8171  H2  TIP3W4755      13.636  16.333   0.559  1.00  0.00      WT1  H
+ATOM   8172  OH2 TIP3W4756      21.346  27.941   3.421  1.00  0.00      WT1  O
+ATOM   8173  H1  TIP3W4756      22.129  27.417   3.319  1.00  0.00      WT1  H
+ATOM   8174  H2  TIP3W4756      21.642  28.701   2.918  1.00  0.00      WT1  H
+ATOM   8175  OH2 TIP3W4758       8.528  21.181   6.911  1.00  0.00      WT1  O
+ATOM   8176  H1  TIP3W4758       7.948  20.452   6.799  1.00  0.00      WT1  H
+ATOM   8177  H2  TIP3W4758       8.850  21.241   6.002  1.00  0.00      WT1  H
+ATOM   8178  OH2 TIP3W4759     -12.740  13.753   0.247  1.00  0.00      WT1  O
+ATOM   8179  H1  TIP3W4759     -12.332  13.688   1.143  1.00  0.00      WT1  H
+ATOM   8180  H2  TIP3W4759     -12.098  14.367  -0.192  1.00  0.00      WT1  H
+ATOM   8181  OH2 TIP3W4760      -5.668  13.632   3.109  1.00  0.00      WT1  O
+ATOM   8182  H1  TIP3W4760      -5.952  13.763   4.021  1.00  0.00      WT1  H
+ATOM   8183  H2  TIP3W4760      -5.353  12.742   3.051  1.00  0.00      WT1  H
+ATOM   8184  OH2 TIP3W4761      12.342  20.272  19.965  1.00  0.00      WT1  O
+ATOM   8185  H1  TIP3W4761      12.038  20.620  20.828  1.00  0.00      WT1  H
+ATOM   8186  H2  TIP3W4761      12.594  19.407  20.164  1.00  0.00      WT1  H
+ATOM   8187  OH2 TIP3W4763      11.044  23.204  20.764  1.00  0.00      WT1  O
+ATOM   8188  H1  TIP3W4763      10.196  22.696  20.802  1.00  0.00      WT1  H
+ATOM   8189  H2  TIP3W4763      11.070  23.514  21.685  1.00  0.00      WT1  H
+ATOM   8190  OH2 TIP3W4767       9.958  25.953 -18.058  1.00  0.00      WT1  O
+ATOM   8191  H1  TIP3W4767      10.147  25.078 -18.375  1.00  0.00      WT1  H
+ATOM   8192  H2  TIP3W4767      10.337  26.562 -18.743  1.00  0.00      WT1  H
+ATOM   8193  OH2 TIP3W4768       4.369  19.786 -14.014  1.00  0.00      WT1  O
+ATOM   8194  H1  TIP3W4768       4.313  20.261 -14.810  1.00  0.00      WT1  H
+ATOM   8195  H2  TIP3W4768       3.488  19.344 -13.942  1.00  0.00      WT1  H
+ATOM   8196  OH2 TIP3W4770       3.286  27.253  -7.056  1.00  0.00      WT1  O
+ATOM   8197  H1  TIP3W4770       2.994  26.526  -6.431  1.00  0.00      WT1  H
+ATOM   8198  H2  TIP3W4770       3.303  28.116  -6.576  1.00  0.00      WT1  H
+ATOM   8199  OH2 TIP3W4774       8.628  22.486  -2.010  1.00  0.00      WT1  O
+ATOM   8200  H1  TIP3W4774       9.275  21.808  -2.317  1.00  0.00      WT1  H
+ATOM   8201  H2  TIP3W4774       9.032  23.397  -2.297  1.00  0.00      WT1  H
+ATOM   8202  OH2 TIP3W4775      11.060  20.344  10.521  1.00  0.00      WT1  O
+ATOM   8203  H1  TIP3W4775      11.937  20.678  10.685  1.00  0.00      WT1  H
+ATOM   8204  H2  TIP3W4775      11.033  19.616  11.168  1.00  0.00      WT1  H
+ATOM   8205  OH2 TIP3W4776      -3.686  15.370   5.087  1.00  0.00      WT1  O
+ATOM   8206  H1  TIP3W4776      -4.110  14.511   4.886  1.00  0.00      WT1  H
+ATOM   8207  H2  TIP3W4776      -3.517  15.315   6.066  1.00  0.00      WT1  H
+ATOM   8208  OH2 TIP3W4777       4.440  26.809   3.989  1.00  0.00      WT1  O
+ATOM   8209  H1  TIP3W4777       3.924  27.597   3.875  1.00  0.00      WT1  H
+ATOM   8210  H2  TIP3W4777       4.847  26.837   4.875  1.00  0.00      WT1  H
+ATOM   8211  OH2 TIP3W4778      15.659   8.198  18.193  1.00  0.00      WT1  O
+ATOM   8212  H1  TIP3W4778      15.813   7.527  18.884  1.00  0.00      WT1  H
+ATOM   8213  H2  TIP3W4778      15.050   8.753  18.672  1.00  0.00      WT1  H
+ATOM   8214  OH2 TIP3W4779      -8.131  19.368  19.086  1.00  0.00      WT1  O
+ATOM   8215  H1  TIP3W4779      -8.264  19.729  18.146  1.00  0.00      WT1  H
+ATOM   8216  H2  TIP3W4779      -8.764  19.891  19.630  1.00  0.00      WT1  H
+ATOM   8217  OH2 TIP3W4780      19.054  23.848  12.788  1.00  0.00      WT1  O
+ATOM   8218  H1  TIP3W4780      19.648  23.722  11.949  1.00  0.00      WT1  H
+ATOM   8219  H2  TIP3W4780      18.136  23.861  12.414  1.00  0.00      WT1  H
+ATOM   8220  OH2 TIP3W4782       3.219  21.469  21.332  1.00  0.00      WT1  O
+ATOM   8221  H1  TIP3W4782       3.367  20.815  20.617  1.00  0.00      WT1  H
+ATOM   8222  H2  TIP3W4782       3.132  22.297  20.876  1.00  0.00      WT1  H
+ATOM   8223  OH2 TIP3W4785       2.562  28.132  14.167  1.00  0.00      WT1  O
+ATOM   8224  H1  TIP3W4785       2.399  27.349  13.553  1.00  0.00      WT1  H
+ATOM   8225  H2  TIP3W4785       3.129  28.719  13.642  1.00  0.00      WT1  H
+ATOM   8226  OH2 TIP3W4787      13.942  -1.429 -22.921  1.00  0.00      WT1  O
+ATOM   8227  H1  TIP3W4787      14.069  -0.500 -22.790  1.00  0.00      WT1  H
+ATOM   8228  H2  TIP3W4787      14.823  -1.825 -22.662  1.00  0.00      WT1  H
+ATOM   8229  OH2 TIP3W4788      19.625  19.898 -20.672  1.00  0.00      WT1  O
+ATOM   8230  H1  TIP3W4788      20.187  19.427 -21.303  1.00  0.00      WT1  H
+ATOM   8231  H2  TIP3W4788      20.248  20.094 -19.975  1.00  0.00      WT1  H
+ATOM   8232  OH2 TIP3W4790      13.559  19.641 -15.999  1.00  0.00      WT1  O
+ATOM   8233  H1  TIP3W4790      12.639  19.425 -15.944  1.00  0.00      WT1  H
+ATOM   8234  H2  TIP3W4790      13.731  19.688 -16.975  1.00  0.00      WT1  H
+ATOM   8235  OH2 TIP3W4791       5.794  11.019 -20.645  1.00  0.00      WT1  O
+ATOM   8236  H1  TIP3W4791       6.768  11.244 -20.518  1.00  0.00      WT1  H
+ATOM   8237  H2  TIP3W4791       5.400  11.774 -20.349  1.00  0.00      WT1  H
+ATOM   8238  OH2 TIP3W4792       7.352  29.297  -8.384  1.00  0.00      WT1  O
+ATOM   8239  H1  TIP3W4792       7.148  28.432  -7.977  1.00  0.00      WT1  H
+ATOM   8240  H2  TIP3W4792       8.029  29.681  -7.778  1.00  0.00      WT1  H
+ATOM   8241  OH2 TIP3W4793       9.816  19.799  -7.677  1.00  0.00      WT1  O
+ATOM   8242  H1  TIP3W4793      10.659  19.522  -8.030  1.00  0.00      WT1  H
+ATOM   8243  H2  TIP3W4793       9.395  20.153  -8.438  1.00  0.00      WT1  H
+ATOM   8244  OH2 TIP3W4794      -8.457  31.566  -6.792  1.00  0.00      WT1  O
+ATOM   8245  H1  TIP3W4794      -9.113  31.954  -6.180  1.00  0.00      WT1  H
+ATOM   8246  H2  TIP3W4794      -7.637  31.655  -6.274  1.00  0.00      WT1  H
+ATOM   8247  OH2 TIP3W4796       8.873  29.057   7.925  1.00  0.00      WT1  O
+ATOM   8248  H1  TIP3W4796       8.240  28.922   8.645  1.00  0.00      WT1  H
+ATOM   8249  H2  TIP3W4796       8.831  28.276   7.439  1.00  0.00      WT1  H
+ATOM   8250  OH2 TIP3W4797       3.498 -24.803   0.826  1.00  0.00      WT1  O
+ATOM   8251  H1  TIP3W4797       3.789 -24.148   0.206  1.00  0.00      WT1  H
+ATOM   8252  H2  TIP3W4797       4.280 -25.301   1.095  1.00  0.00      WT1  H
+ATOM   8253  OH2 TIP3W4798      -2.901 -31.545  -0.842  1.00  0.00      WT1  O
+ATOM   8254  H1  TIP3W4798      -2.325 -30.912  -0.457  1.00  0.00      WT1  H
+ATOM   8255  H2  TIP3W4798      -3.082 -31.108  -1.707  1.00  0.00      WT1  H
+ATOM   8256  OH2 TIP3W4800      14.229 -31.766  11.862  1.00  0.00      WT1  O
+ATOM   8257  H1  TIP3W4800      13.591 -31.162  11.481  1.00  0.00      WT1  H
+ATOM   8258  H2  TIP3W4800      14.668 -31.197  12.493  1.00  0.00      WT1  H
+ATOM   8259  OH2 TIP3W4801       4.368 -27.908   8.865  1.00  0.00      WT1  O
+ATOM   8260  H1  TIP3W4801       5.308 -28.086   8.629  1.00  0.00      WT1  H
+ATOM   8261  H2  TIP3W4801       4.544 -27.068   9.296  1.00  0.00      WT1  H
+ATOM   8262  OH2 TIP3W4803       7.726  19.762  23.182  1.00  0.00      WT1  O
+ATOM   8263  H1  TIP3W4803       7.053  19.140  23.019  1.00  0.00      WT1  H
+ATOM   8264  H2  TIP3W4803       8.546  19.259  22.990  1.00  0.00      WT1  H
+ATOM   8265  OH2 TIP3W4806      14.439  20.626 -19.992  1.00  0.00      WT1  O
+ATOM   8266  H1  TIP3W4806      14.945  21.249 -19.438  1.00  0.00      WT1  H
+ATOM   8267  H2  TIP3W4806      13.881  20.229 -19.298  1.00  0.00      WT1  H
+ATOM   8268  OH2 TIP3W4808      18.577 -26.970 -18.992  1.00  0.00      WT1  O
+ATOM   8269  H1  TIP3W4808      17.990 -26.988 -18.194  1.00  0.00      WT1  H
+ATOM   8270  H2  TIP3W4808      18.829 -27.970 -19.001  1.00  0.00      WT1  H
+ATOM   8271  OH2 TIP3W4809      -6.688 -29.114 -21.546  1.00  0.00      WT1  O
+ATOM   8272  H1  TIP3W4809      -6.749 -28.430 -20.835  1.00  0.00      WT1  H
+ATOM   8273  H2  TIP3W4809      -7.521 -29.611 -21.405  1.00  0.00      WT1  H
+ATOM   8274  OH2 TIP3W4811      16.150  30.491  -6.648  1.00  0.00      WT1  O
+ATOM   8275  H1  TIP3W4811      16.254  31.393  -6.374  1.00  0.00      WT1  H
+ATOM   8276  H2  TIP3W4811      16.418  30.488  -7.636  1.00  0.00      WT1  H
+ATOM   8277  OH2 TIP3W4813      -1.212  15.878 -11.057  1.00  0.00      WT1  O
+ATOM   8278  H1  TIP3W4813      -1.502  16.843 -11.159  1.00  0.00      WT1  H
+ATOM   8279  H2  TIP3W4813      -0.546  15.717 -11.675  1.00  0.00      WT1  H
+ATOM   8280  OH2 TIP3W4814       7.595 -28.324  -0.175  1.00  0.00      WT1  O
+ATOM   8281  H1  TIP3W4814       8.466 -28.310   0.290  1.00  0.00      WT1  H
+ATOM   8282  H2  TIP3W4814       7.124 -28.976   0.345  1.00  0.00      WT1  H
+ATOM   8283  OH2 TIP3W4815       4.356 -30.050   3.631  1.00  0.00      WT1  O
+ATOM   8284  H1  TIP3W4815       4.651 -30.050   4.500  1.00  0.00      WT1  H
+ATOM   8285  H2  TIP3W4815       3.867 -29.231   3.603  1.00  0.00      WT1  H
+ATOM   8286  OH2 TIP3W4816      -3.290  18.665  -7.229  1.00  0.00      WT1  O
+ATOM   8287  H1  TIP3W4816      -3.540  19.293  -7.905  1.00  0.00      WT1  H
+ATOM   8288  H2  TIP3W4816      -2.979  17.936  -7.714  1.00  0.00      WT1  H
+ATOM   8289  OH2 TIP3W4817       0.093  16.742  16.477  1.00  0.00      WT1  O
+ATOM   8290  H1  TIP3W4817      -0.209  16.022  15.961  1.00  0.00      WT1  H
+ATOM   8291  H2  TIP3W4817      -0.745  17.148  16.704  1.00  0.00      WT1  H
+ATOM   8292  OH2 TIP3W4818      12.530  19.918  14.835  1.00  0.00      WT1  O
+ATOM   8293  H1  TIP3W4818      12.278  19.341  15.624  1.00  0.00      WT1  H
+ATOM   8294  H2  TIP3W4818      13.097  20.590  15.231  1.00  0.00      WT1  H
+ATOM   8295  OH2 TIP3W4819      19.559  30.458   7.645  1.00  0.00      WT1  O
+ATOM   8296  H1  TIP3W4819      20.527  30.489   7.733  1.00  0.00      WT1  H
+ATOM   8297  H2  TIP3W4819      19.281  31.413   7.695  1.00  0.00      WT1  H
+ATOM   8298  OH2 TIP3W4820      12.315 -28.768  -0.216  1.00  0.00      WT1  O
+ATOM   8299  H1  TIP3W4820      12.001 -29.673  -0.316  1.00  0.00      WT1  H
+ATOM   8300  H2  TIP3W4820      11.616 -28.390   0.383  1.00  0.00      WT1  H
+ATOM   8301  OH2 TIP3W4821       5.119 -28.245  18.927  1.00  0.00      WT1  O
+ATOM   8302  H1  TIP3W4821       4.942 -29.029  18.397  1.00  0.00      WT1  H
+ATOM   8303  H2  TIP3W4821       5.641 -27.601  18.416  1.00  0.00      WT1  H
+ATOM   8304  OH2 TIP3W4822      11.480 -31.365   1.343  1.00  0.00      WT1  O
+ATOM   8305  H1  TIP3W4822      10.787 -31.771   0.908  1.00  0.00      WT1  H
+ATOM   8306  H2  TIP3W4822      11.083 -31.014   2.195  1.00  0.00      WT1  H
+ATOM   8307  OH2 TIP3W4824      13.008  25.339  14.895  1.00  0.00      WT1  O
+ATOM   8308  H1  TIP3W4824      13.959  25.131  14.818  1.00  0.00      WT1  H
+ATOM   8309  H2  TIP3W4824      12.649  25.451  13.980  1.00  0.00      WT1  H
+ATOM   8310  OH2 TIP3W4825       5.629  26.598   6.667  1.00  0.00      WT1  O
+ATOM   8311  H1  TIP3W4825       6.534  26.845   6.373  1.00  0.00      WT1  H
+ATOM   8312  H2  TIP3W4825       5.740  25.692   7.023  1.00  0.00      WT1  H
+ATOM   8313  OH2 TIP3W4832      13.690  31.214  -9.630  1.00  0.00      WT1  O
+ATOM   8314  H1  TIP3W4832      14.605  30.885  -9.751  1.00  0.00      WT1  H
+ATOM   8315  H2  TIP3W4832      13.103  30.719 -10.252  1.00  0.00      WT1  H
+ATOM   8316  OH2 TIP3W4833      14.980  27.864 -19.442  1.00  0.00      WT1  O
+ATOM   8317  H1  TIP3W4833      15.826  27.365 -19.590  1.00  0.00      WT1  H
+ATOM   8318  H2  TIP3W4833      14.710  28.225 -20.317  1.00  0.00      WT1  H
+ATOM   8319  OH2 TIP3W4834      11.752 -29.458 -22.284  1.00  0.00      WT1  O
+ATOM   8320  H1  TIP3W4834      12.475 -28.789 -22.385  1.00  0.00      WT1  H
+ATOM   8321  H2  TIP3W4834      11.054 -28.976 -22.046  1.00  0.00      WT1  H
+ATOM   8322  OH2 TIP3W4835       5.095 -29.940 -16.641  1.00  0.00      WT1  O
+ATOM   8323  H1  TIP3W4835       5.380 -30.677 -17.204  1.00  0.00      WT1  H
+ATOM   8324  H2  TIP3W4835       4.094 -29.995 -16.601  1.00  0.00      WT1  H
+ATOM   8325  OH2 TIP3W4836      17.092 -32.045 -19.705  1.00  0.00      WT1  O
+ATOM   8326  H1  TIP3W4836      16.330 -32.079 -20.310  1.00  0.00      WT1  H
+ATOM   8327  H2  TIP3W4836      16.838 -31.471 -18.962  1.00  0.00      WT1  H
+ATOM   8328  OH2 TIP3W4837      -1.614 -28.992  -0.611  1.00  0.00      WT1  O
+ATOM   8329  H1  TIP3W4837      -1.117 -28.897   0.228  1.00  0.00      WT1  H
+ATOM   8330  H2  TIP3W4837      -2.009 -28.169  -0.640  1.00  0.00      WT1  H
+ATOM   8331  OH2 TIP3W4838       7.546  28.401   3.824  1.00  0.00      WT1  O
+ATOM   8332  H1  TIP3W4838       8.419  28.806   4.002  1.00  0.00      WT1  H
+ATOM   8333  H2  TIP3W4838       7.757  27.498   3.777  1.00  0.00      WT1  H
+ATOM   8334  OH2 TIP3W4839      15.676  25.836 -11.878  1.00  0.00      WT1  O
+ATOM   8335  H1  TIP3W4839      15.880  25.049 -11.387  1.00  0.00      WT1  H
+ATOM   8336  H2  TIP3W4839      14.963  26.275 -11.382  1.00  0.00      WT1  H
+ATOM   8337  OH2 TIP3W4840      16.549  28.298   3.242  1.00  0.00      WT1  O
+ATOM   8338  H1  TIP3W4840      16.146  28.392   2.376  1.00  0.00      WT1  H
+ATOM   8339  H2  TIP3W4840      17.407  27.930   3.001  1.00  0.00      WT1  H
+ATOM   8340  OH2 TIP3W4842      11.733  22.580  13.163  1.00  0.00      WT1  O
+ATOM   8341  H1  TIP3W4842      11.215  23.330  13.142  1.00  0.00      WT1  H
+ATOM   8342  H2  TIP3W4842      11.668  22.281  14.074  1.00  0.00      WT1  H
+ATOM   8343  OH2 TIP3W4844      12.240 -31.097   9.986  1.00  0.00      WT1  O
+ATOM   8344  H1  TIP3W4844      11.432 -31.290  10.467  1.00  0.00      WT1  H
+ATOM   8345  H2  TIP3W4844      12.067 -31.444   9.083  1.00  0.00      WT1  H
+ATOM   8346  OH2 TIP3W4849      -6.078 -22.829 -15.513  1.00  0.00      WT1  O
+ATOM   8347  H1  TIP3W4849      -6.342 -23.369 -16.260  1.00  0.00      WT1  H
+ATOM   8348  H2  TIP3W4849      -5.282 -22.386 -15.678  1.00  0.00      WT1  H
+ATOM   8349  OH2 TIP3W4851      18.142 -10.899 -22.363  1.00  0.00      WT1  O
+ATOM   8350  H1  TIP3W4851      17.530 -10.287 -22.828  1.00  0.00      WT1  H
+ATOM   8351  H2  TIP3W4851      18.900 -10.291 -22.126  1.00  0.00      WT1  H
+ATOM   8352  OH2 TIP3W4852       6.502  29.888 -21.137  1.00  0.00      WT1  O
+ATOM   8353  H1  TIP3W4852       6.584  30.759 -21.466  1.00  0.00      WT1  H
+ATOM   8354  H2  TIP3W4852       7.363  29.655 -20.794  1.00  0.00      WT1  H
+ATOM   8355  OH2 TIP3W4853       9.399 -27.608 -21.890  1.00  0.00      WT1  O
+ATOM   8356  H1  TIP3W4853       9.167 -27.524 -20.923  1.00  0.00      WT1  H
+ATOM   8357  H2  TIP3W4853       8.491 -27.619 -22.345  1.00  0.00      WT1  H
+ATOM   8358  OH2 TIP3W4854      19.384  29.659  -7.002  1.00  0.00      WT1  O
+ATOM   8359  H1  TIP3W4854      20.081  29.435  -6.332  1.00  0.00      WT1  H
+ATOM   8360  H2  TIP3W4854      19.347  30.559  -6.976  1.00  0.00      WT1  H
+ATOM   8361  OH2 TIP3W4855       5.590 -17.975  -3.034  1.00  0.00      WT1  O
+ATOM   8362  H1  TIP3W4855       5.873 -18.900  -3.008  1.00  0.00      WT1  H
+ATOM   8363  H2  TIP3W4855       5.657 -17.725  -2.108  1.00  0.00      WT1  H
+ATOM   8364  OH2 TIP3W4857      -2.308 -19.873  -6.122  1.00  0.00      WT1  O
+ATOM   8365  H1  TIP3W4857      -2.671 -20.478  -6.797  1.00  0.00      WT1  H
+ATOM   8366  H2  TIP3W4857      -1.455 -20.355  -5.775  1.00  0.00      WT1  H
+ATOM   8367  OH2 TIP3W4859       8.983  23.505  -5.623  1.00  0.00      WT1  O
+ATOM   8368  H1  TIP3W4859       9.372  24.144  -6.261  1.00  0.00      WT1  H
+ATOM   8369  H2  TIP3W4859       8.954  23.978  -4.762  1.00  0.00      WT1  H
+ATOM   8370  OH2 TIP3W4860      18.822  21.627   0.402  1.00  0.00      WT1  O
+ATOM   8371  H1  TIP3W4860      18.036  22.085   0.664  1.00  0.00      WT1  H
+ATOM   8372  H2  TIP3W4860      19.182  21.460   1.295  1.00  0.00      WT1  H
+ATOM   8373  OH2 TIP3W4861      18.463 -27.550   6.765  1.00  0.00      WT1  O
+ATOM   8374  H1  TIP3W4861      19.034 -27.697   7.555  1.00  0.00      WT1  H
+ATOM   8375  H2  TIP3W4861      18.590 -26.611   6.619  1.00  0.00      WT1  H
+ATOM   8376  OH2 TIP3W4862      -1.295  28.010   6.576  1.00  0.00      WT1  O
+ATOM   8377  H1  TIP3W4862      -0.359  28.001   6.260  1.00  0.00      WT1  H
+ATOM   8378  H2  TIP3W4862      -1.787  28.225   5.793  1.00  0.00      WT1  H
+ATOM   8379  OH2 TIP3W4864      11.151 -11.849  19.224  1.00  0.00      WT1  O
+ATOM   8380  H1  TIP3W4864      11.289 -12.595  18.603  1.00  0.00      WT1  H
+ATOM   8381  H2  TIP3W4864      11.028 -12.378  20.029  1.00  0.00      WT1  H
+ATOM   8382  OH2 TIP3W4865      15.850  27.689  20.448  1.00  0.00      WT1  O
+ATOM   8383  H1  TIP3W4865      15.635  28.631  20.209  1.00  0.00      WT1  H
+ATOM   8384  H2  TIP3W4865      16.263  27.803  21.350  1.00  0.00      WT1  H
+ATOM   8385  OH2 TIP3W4866       6.426 -30.510  10.462  1.00  0.00      WT1  O
+ATOM   8386  H1  TIP3W4866       7.316 -30.241  10.692  1.00  0.00      WT1  H
+ATOM   8387  H2  TIP3W4866       5.950 -29.721  10.627  1.00  0.00      WT1  H
+ATOM   8388  OH2 TIP3W4867       7.144  29.765  20.055  1.00  0.00      WT1  O
+ATOM   8389  H1  TIP3W4867       7.422  29.995  20.930  1.00  0.00      WT1  H
+ATOM   8390  H2  TIP3W4867       6.498  30.496  19.803  1.00  0.00      WT1  H
+ATOM   8391  OH2 TIP3W4872      15.880  -9.385 -22.834  1.00  0.00      WT1  O
+ATOM   8392  H1  TIP3W4872      15.363  -8.558 -22.881  1.00  0.00      WT1  H
+ATOM   8393  H2  TIP3W4872      15.273  -9.885 -22.318  1.00  0.00      WT1  H
+ATOM   8394  OH2 TIP3W4875       9.666 -29.286 -17.464  1.00  0.00      WT1  O
+ATOM   8395  H1  TIP3W4875       9.766 -29.543 -16.548  1.00  0.00      WT1  H
+ATOM   8396  H2  TIP3W4875      10.183 -29.988 -17.919  1.00  0.00      WT1  H
+ATOM   8397  OH2 TIP3W4878      13.604  28.838   3.595  1.00  0.00      WT1  O
+ATOM   8398  H1  TIP3W4878      13.454  29.045   2.666  1.00  0.00      WT1  H
+ATOM   8399  H2  TIP3W4878      14.566  28.662   3.652  1.00  0.00      WT1  H
+ATOM   8400  OH2 TIP3W4879       5.435  23.272  -3.340  1.00  0.00      WT1  O
+ATOM   8401  H1  TIP3W4879       6.020  22.734  -2.959  1.00  0.00      WT1  H
+ATOM   8402  H2  TIP3W4879       5.649  24.098  -2.950  1.00  0.00      WT1  H
+ATOM   8403  OH2 TIP3W4880      12.578 -27.964   3.036  1.00  0.00      WT1  O
+ATOM   8404  H1  TIP3W4880      12.842 -27.771   2.121  1.00  0.00      WT1  H
+ATOM   8405  H2  TIP3W4880      12.670 -28.923   3.094  1.00  0.00      WT1  H
+ATOM   8406  OH2 TIP3W4881       4.322 -16.136  15.594  1.00  0.00      WT1  O
+ATOM   8407  H1  TIP3W4881       4.975 -16.608  16.156  1.00  0.00      WT1  H
+ATOM   8408  H2  TIP3W4881       4.530 -16.539  14.716  1.00  0.00      WT1  H
+ATOM   8409  OH2 TIP3W4882      14.065 -22.893  18.594  1.00  0.00      WT1  O
+ATOM   8410  H1  TIP3W4882      14.588 -22.203  18.217  1.00  0.00      WT1  H
+ATOM   8411  H2  TIP3W4882      13.251 -22.830  18.033  1.00  0.00      WT1  H
+ATOM   8412  OH2 TIP3W4883      17.934  27.717  17.240  1.00  0.00      WT1  O
+ATOM   8413  H1  TIP3W4883      18.871  27.715  17.625  1.00  0.00      WT1  H
+ATOM   8414  H2  TIP3W4883      18.010  26.988  16.562  1.00  0.00      WT1  H
+ATOM   8415  OH2 TIP3W4884      20.845 -26.520   9.789  1.00  0.00      WT1  O
+ATOM   8416  H1  TIP3W4884      20.550 -27.312   9.229  1.00  0.00      WT1  H
+ATOM   8417  H2  TIP3W4884      20.025 -26.370  10.358  1.00  0.00      WT1  H
+ATOM   8418  OH2 TIP3W4885      13.344  28.461  21.301  1.00  0.00      WT1  O
+ATOM   8419  H1  TIP3W4885      12.569  28.807  20.889  1.00  0.00      WT1  H
+ATOM   8420  H2  TIP3W4885      14.116  28.731  20.692  1.00  0.00      WT1  H
+ATOM   8421  OH2 TIP3W4887       0.994 -29.013  13.656  1.00  0.00      WT1  O
+ATOM   8422  H1  TIP3W4887       1.856 -29.412  13.762  1.00  0.00      WT1  H
+ATOM   8423  H2  TIP3W4887       0.490 -29.716  13.145  1.00  0.00      WT1  H
+ATOM   8424  OH2 TIP3W4890      17.382  14.577 -21.732  1.00  0.00      WT1  O
+ATOM   8425  H1  TIP3W4890      16.435  14.603 -21.607  1.00  0.00      WT1  H
+ATOM   8426  H2  TIP3W4890      17.601  15.441 -22.074  1.00  0.00      WT1  H
+ATOM   8427  OH2 TIP3W4893      16.477 -18.310 -12.675  1.00  0.00      WT1  O
+ATOM   8428  H1  TIP3W4893      15.770 -17.946 -13.233  1.00  0.00      WT1  H
+ATOM   8429  H2  TIP3W4893      16.288 -17.982 -11.778  1.00  0.00      WT1  H
+ATOM   8430  OH2 TIP3W4896      14.955 -25.403  -5.824  1.00  0.00      WT1  O
+ATOM   8431  H1  TIP3W4896      14.881 -26.407  -5.764  1.00  0.00      WT1  H
+ATOM   8432  H2  TIP3W4896      14.131 -25.223  -6.288  1.00  0.00      WT1  H
+ATOM   8433  OH2 TIP3W4897      12.122 -22.547 -15.454  1.00  0.00      WT1  O
+ATOM   8434  H1  TIP3W4897      11.830 -23.440 -15.371  1.00  0.00      WT1  H
+ATOM   8435  H2  TIP3W4897      11.602 -22.242 -16.193  1.00  0.00      WT1  H
+ATOM   8436  OH2 TIP3W4899       4.398 -25.406  -6.614  1.00  0.00      WT1  O
+ATOM   8437  H1  TIP3W4899       5.116 -26.070  -6.436  1.00  0.00      WT1  H
+ATOM   8438  H2  TIP3W4899       3.868 -25.359  -5.790  1.00  0.00      WT1  H
+ATOM   8439  OH2 TIP3W4900       3.334  23.760   5.195  1.00  0.00      WT1  O
+ATOM   8440  H1  TIP3W4900       4.052  23.335   5.705  1.00  0.00      WT1  H
+ATOM   8441  H2  TIP3W4900       3.608  23.598   4.251  1.00  0.00      WT1  H
+ATOM   8442  OH2 TIP3W4901      -3.247 -29.790  18.913  1.00  0.00      WT1  O
+ATOM   8443  H1  TIP3W4901      -2.827 -29.405  18.142  1.00  0.00      WT1  H
+ATOM   8444  H2  TIP3W4901      -2.537 -29.753  19.530  1.00  0.00      WT1  H
+ATOM   8445  OH2 TIP3W4902      13.174 -13.454   8.892  1.00  0.00      WT1  O
+ATOM   8446  H1  TIP3W4902      12.823 -13.496   9.773  1.00  0.00      WT1  H
+ATOM   8447  H2  TIP3W4902      13.487 -14.317   8.760  1.00  0.00      WT1  H
+ATOM   8448  OH2 TIP3W4903       8.339 -24.478   9.975  1.00  0.00      WT1  O
+ATOM   8449  H1  TIP3W4903       9.248 -24.432   9.495  1.00  0.00      WT1  H
+ATOM   8450  H2  TIP3W4903       8.306 -25.440  10.195  1.00  0.00      WT1  H
+ATOM   8451  OH2 TIP3W4904       2.733  30.293 -13.058  1.00  0.00      WT1  O
+ATOM   8452  H1  TIP3W4904       2.732  30.977 -12.369  1.00  0.00      WT1  H
+ATOM   8453  H2  TIP3W4904       3.376  29.697 -12.734  1.00  0.00      WT1  H
+ATOM   8454  OH2 TIP3W4905       1.901 -15.048  16.708  1.00  0.00      WT1  O
+ATOM   8455  H1  TIP3W4905       2.748 -15.376  16.299  1.00  0.00      WT1  H
+ATOM   8456  H2  TIP3W4905       2.133 -14.164  17.044  1.00  0.00      WT1  H
+ATOM   8457  OH2 TIP3W4908       8.720 -21.918  13.837  1.00  0.00      WT1  O
+ATOM   8458  H1  TIP3W4908       9.113 -22.531  14.462  1.00  0.00      WT1  H
+ATOM   8459  H2  TIP3W4908       9.162 -22.214  13.006  1.00  0.00      WT1  H
+ATOM   8460  OH2 TIP3W4911      14.682 -27.553  19.715  1.00  0.00      WT1  O
+ATOM   8461  H1  TIP3W4911      15.339 -27.493  20.365  1.00  0.00      WT1  H
+ATOM   8462  H2  TIP3W4911      14.713 -26.699  19.287  1.00  0.00      WT1  H
+ATOM   8463  OH2 TIP3W4914      18.290 -23.087 -20.345  1.00  0.00      WT1  O
+ATOM   8464  H1  TIP3W4914      18.322 -23.137 -21.289  1.00  0.00      WT1  H
+ATOM   8465  H2  TIP3W4914      17.425 -22.827 -20.136  1.00  0.00      WT1  H
+ATOM   8466  OH2 TIP3W4915      10.566 -30.439 -14.918  1.00  0.00      WT1  O
+ATOM   8467  H1  TIP3W4915      10.103 -31.173 -15.297  1.00  0.00      WT1  H
+ATOM   8468  H2  TIP3W4915      11.218 -30.848 -14.285  1.00  0.00      WT1  H
+ATOM   8469  OH2 TIP3W4916       5.224 -18.497 -19.011  1.00  0.00      WT1  O
+ATOM   8470  H1  TIP3W4916       4.276 -18.731 -19.136  1.00  0.00      WT1  H
+ATOM   8471  H2  TIP3W4916       5.245 -17.768 -18.389  1.00  0.00      WT1  H
+ATOM   8472  OH2 TIP3W4918      16.509  30.852  -9.744  1.00  0.00      WT1  O
+ATOM   8473  H1  TIP3W4918      16.812  31.533 -10.353  1.00  0.00      WT1  H
+ATOM   8474  H2  TIP3W4918      17.062  30.109  -9.971  1.00  0.00      WT1  H
+ATOM   8475  OH2 TIP3W4919      21.696 -16.446  -5.388  1.00  0.00      WT1  O
+ATOM   8476  H1  TIP3W4919      21.733 -15.568  -5.677  1.00  0.00      WT1  H
+ATOM   8477  H2  TIP3W4919      21.205 -16.387  -4.567  1.00  0.00      WT1  H
+ATOM   8478  OH2 TIP3W4920      13.198  -3.570   8.132  1.00  0.00      WT1  O
+ATOM   8479  H1  TIP3W4920      13.294  -3.594   9.136  1.00  0.00      WT1  H
+ATOM   8480  H2  TIP3W4920      14.126  -3.602   7.884  1.00  0.00      WT1  H
+ATOM   8481  OH2 TIP3W4922       6.547 -16.161 -10.309  1.00  0.00      WT1  O
+ATOM   8482  H1  TIP3W4922       7.411 -15.981  -9.940  1.00  0.00      WT1  H
+ATOM   8483  H2  TIP3W4922       5.972 -15.588  -9.839  1.00  0.00      WT1  H
+ATOM   8484  OH2 TIP3W4923       6.893  31.395  -0.265  1.00  0.00      WT1  O
+ATOM   8485  H1  TIP3W4923       7.483  32.132  -0.079  1.00  0.00      WT1  H
+ATOM   8486  H2  TIP3W4923       7.375  30.667   0.109  1.00  0.00      WT1  H
+ATOM   8487  OH2 TIP3W4924      11.501 -29.215  -7.808  1.00  0.00      WT1  O
+ATOM   8488  H1  TIP3W4924      11.976 -29.271  -8.640  1.00  0.00      WT1  H
+ATOM   8489  H2  TIP3W4924      10.545 -29.221  -8.173  1.00  0.00      WT1  H
+ATOM   8490  OH2 TIP3W4925      12.835 -18.933  18.182  1.00  0.00      WT1  O
+ATOM   8491  H1  TIP3W4925      13.620 -18.664  18.646  1.00  0.00      WT1  H
+ATOM   8492  H2  TIP3W4925      12.510 -19.563  18.831  1.00  0.00      WT1  H
+ATOM   8493  OH2 TIP3W4926      16.760 -18.435   7.951  1.00  0.00      WT1  O
+ATOM   8494  H1  TIP3W4926      16.649 -18.007   7.085  1.00  0.00      WT1  H
+ATOM   8495  H2  TIP3W4926      17.751 -18.770   7.895  1.00  0.00      WT1  H
+ATOM   8496  OH2 TIP3W4927       9.546 -27.644  13.594  1.00  0.00      WT1  O
+ATOM   8497  H1  TIP3W4927       9.877 -28.023  14.421  1.00  0.00      WT1  H
+ATOM   8498  H2  TIP3W4927      10.265 -27.086  13.269  1.00  0.00      WT1  H
+ATOM   8499  OH2 TIP3W4930       2.404  29.265   9.906  1.00  0.00      WT1  O
+ATOM   8500  H1  TIP3W4930       2.919  29.656   9.202  1.00  0.00      WT1  H
+ATOM   8501  H2  TIP3W4930       1.798  28.763   9.408  1.00  0.00      WT1  H
+ATOM   8502  OH2 TIP3W4933       3.403 -12.409  20.054  1.00  0.00      WT1  O
+ATOM   8503  H1  TIP3W4933       2.534 -12.892  19.798  1.00  0.00      WT1  H
+ATOM   8504  H2  TIP3W4933       4.001 -13.097  20.381  1.00  0.00      WT1  H
+ATOM   8505  OH2 TIP3W4936      13.896 -15.210 -14.761  1.00  0.00      WT1  O
+ATOM   8506  H1  TIP3W4936      13.420 -15.975 -15.099  1.00  0.00      WT1  H
+ATOM   8507  H2  TIP3W4936      14.831 -15.381 -15.047  1.00  0.00      WT1  H
+ATOM   8508  OH2 TIP3W4937       3.299 -29.191 -19.992  1.00  0.00      WT1  O
+ATOM   8509  H1  TIP3W4937       2.633 -29.778 -19.525  1.00  0.00      WT1  H
+ATOM   8510  H2  TIP3W4937       3.782 -28.778 -19.279  1.00  0.00      WT1  H
+ATOM   8511  OH2 TIP3W4941       5.704 -25.751   4.674  1.00  0.00      WT1  O
+ATOM   8512  H1  TIP3W4941       6.319 -26.442   4.381  1.00  0.00      WT1  H
+ATOM   8513  H2  TIP3W4941       5.964 -25.015   4.074  1.00  0.00      WT1  H
+ATOM   8514  OH2 TIP3W4942      12.408 -25.145 -10.174  1.00  0.00      WT1  O
+ATOM   8515  H1  TIP3W4942      12.261 -26.079 -10.182  1.00  0.00      WT1  H
+ATOM   8516  H2  TIP3W4942      11.611 -24.732  -9.821  1.00  0.00      WT1  H
+ATOM   8517  OH2 TIP3W4945       5.518 -16.727   8.508  1.00  0.00      WT1  O
+ATOM   8518  H1  TIP3W4945       5.795 -17.639   8.605  1.00  0.00      WT1  H
+ATOM   8519  H2  TIP3W4945       6.032 -16.227   9.103  1.00  0.00      WT1  H
+ATOM   8520  OH2 TIP3W4946       7.421  -7.507   3.289  1.00  0.00      WT1  O
+ATOM   8521  H1  TIP3W4946       7.207  -7.041   4.119  1.00  0.00      WT1  H
+ATOM   8522  H2  TIP3W4946       6.612  -7.317   2.751  1.00  0.00      WT1  H
+ATOM   8523  OH2 TIP3W4947      18.984 -32.326   8.981  1.00  0.00      WT1  O
+ATOM   8524  H1  TIP3W4947      17.996 -32.370   9.133  1.00  0.00      WT1  H
+ATOM   8525  H2  TIP3W4947      19.305 -32.348   9.843  1.00  0.00      WT1  H
+ATOM   8526  OH2 TIP3W4951       6.828 -23.894  21.411  1.00  0.00      WT1  O
+ATOM   8527  H1  TIP3W4951       7.714 -23.743  21.393  1.00  0.00      WT1  H
+ATOM   8528  H2  TIP3W4951       6.604 -24.082  20.483  1.00  0.00      WT1  H
+ATOM   8529  OH2 TIP3W4957      15.340 -20.180 -15.183  1.00  0.00      WT1  O
+ATOM   8530  H1  TIP3W4957      14.958 -19.921 -14.354  1.00  0.00      WT1  H
+ATOM   8531  H2  TIP3W4957      15.194 -21.150 -15.256  1.00  0.00      WT1  H
+ATOM   8532  OH2 TIP3W4961       2.499 -19.016   8.419  1.00  0.00      WT1  O
+ATOM   8533  H1  TIP3W4961       3.287 -19.061   9.067  1.00  0.00      WT1  H
+ATOM   8534  H2  TIP3W4961       2.045 -18.192   8.663  1.00  0.00      WT1  H
+ATOM   8535  OH2 TIP3W4963       4.711 -20.519  -5.483  1.00  0.00      WT1  O
+ATOM   8536  H1  TIP3W4963       3.879 -19.977  -5.176  1.00  0.00      WT1  H
+ATOM   8537  H2  TIP3W4963       5.384 -19.809  -5.498  1.00  0.00      WT1  H
+ATOM   8538  OH2 TIP3W4964      17.725 -19.499   3.207  1.00  0.00      WT1  O
+ATOM   8539  H1  TIP3W4964      18.492 -20.076   3.058  1.00  0.00      WT1  H
+ATOM   8540  H2  TIP3W4964      17.936 -19.037   4.071  1.00  0.00      WT1  H
+ATOM   8541  OH2 TIP3W4965      16.703  -9.616  -7.099  1.00  0.00      WT1  O
+ATOM   8542  H1  TIP3W4965      17.363  -9.024  -7.574  1.00  0.00      WT1  H
+ATOM   8543  H2  TIP3W4965      16.203 -10.003  -7.825  1.00  0.00      WT1  H
+ATOM   8544  OH2 TIP3W4966      15.857 -20.442  10.794  1.00  0.00      WT1  O
+ATOM   8545  H1  TIP3W4966      16.735 -20.008  11.017  1.00  0.00      WT1  H
+ATOM   8546  H2  TIP3W4966      15.800 -21.055  11.550  1.00  0.00      WT1  H
+ATOM   8547  OH2 TIP3W4971     -16.749 -10.845  18.627  1.00  0.00      WT1  O
+ATOM   8548  H1  TIP3W4971     -17.324 -10.681  19.342  1.00  0.00      WT1  H
+ATOM   8549  H2  TIP3W4971     -16.272 -10.002  18.433  1.00  0.00      WT1  H
+ATOM   8550  OH2 TIP3W4979      11.403  -2.327  -0.971  1.00  0.00      WT1  O
+ATOM   8551  H1  TIP3W4979      10.734  -1.657  -0.760  1.00  0.00      WT1  H
+ATOM   8552  H2  TIP3W4979      11.222  -3.092  -0.409  1.00  0.00      WT1  H
+ATOM   8553  OH2 TIP3W4980       9.782 -23.637 -22.254  1.00  0.00      WT1  O
+ATOM   8554  H1  TIP3W4980       8.908 -23.378 -22.056  1.00  0.00      WT1  H
+ATOM   8555  H2  TIP3W4980       9.720 -24.314 -23.008  1.00  0.00      WT1  H
+ATOM   8556  OH2 TIP3W4981      -1.593 -15.870  -7.353  1.00  0.00      WT1  O
+ATOM   8557  H1  TIP3W4981      -1.944 -16.770  -7.638  1.00  0.00      WT1  H
+ATOM   8558  H2  TIP3W4981      -2.172 -15.275  -7.885  1.00  0.00      WT1  H
+ATOM   8559  OH2 TIP3W4982       8.203  -8.250 -10.945  1.00  0.00      WT1  O
+ATOM   8560  H1  TIP3W4982       8.174  -7.624 -10.180  1.00  0.00      WT1  H
+ATOM   8561  H2  TIP3W4982       8.886  -8.833 -10.609  1.00  0.00      WT1  H
+ATOM   8562  OH2 TIP3W4983       5.741 -15.557  -4.178  1.00  0.00      WT1  O
+ATOM   8563  H1  TIP3W4983       5.596 -16.385  -3.581  1.00  0.00      WT1  H
+ATOM   8564  H2  TIP3W4983       6.136 -14.916  -3.606  1.00  0.00      WT1  H
+ATOM   8565  OH2 TIP3W4985      20.930 -13.993  -0.857  1.00  0.00      WT1  O
+ATOM   8566  H1  TIP3W4985      21.132 -13.078  -1.074  1.00  0.00      WT1  H
+ATOM   8567  H2  TIP3W4985      21.397 -14.459  -1.527  1.00  0.00      WT1  H
+ATOM   8568  OH2 TIP3W4986       6.802 -19.188   9.050  1.00  0.00      WT1  O
+ATOM   8569  H1  TIP3W4986       7.759 -19.115   9.239  1.00  0.00      WT1  H
+ATOM   8570  H2  TIP3W4986       6.703 -20.086   8.771  1.00  0.00      WT1  H
+ATOM   8571  OH2 TIP3W4987       5.117  -3.839  17.769  1.00  0.00      WT1  O
+ATOM   8572  H1  TIP3W4987       4.176  -4.088  17.642  1.00  0.00      WT1  H
+ATOM   8573  H2  TIP3W4987       5.427  -3.894  16.845  1.00  0.00      WT1  H
+ATOM   8574  OH2 TIP3W4988      15.581 -20.672   4.523  1.00  0.00      WT1  O
+ATOM   8575  H1  TIP3W4988      14.995 -19.957   4.279  1.00  0.00      WT1  H
+ATOM   8576  H2  TIP3W4988      16.325 -20.596   3.930  1.00  0.00      WT1  H
+ATOM   8577  OH2 TIP3W4989      19.564  -3.643  20.598  1.00  0.00      WT1  O
+ATOM   8578  H1  TIP3W4989      20.243  -4.164  20.059  1.00  0.00      WT1  H
+ATOM   8579  H2  TIP3W4989      19.830  -3.681  21.471  1.00  0.00      WT1  H
+ATOM   8580  OH2 TIP3W4991      14.519 -20.128  21.543  1.00  0.00      WT1  O
+ATOM   8581  H1  TIP3W4991      13.752 -19.753  22.026  1.00  0.00      WT1  H
+ATOM   8582  H2  TIP3W4991      14.996 -19.295  21.225  1.00  0.00      WT1  H
+ATOM   8583  OH2 TIP3W4993      14.490 -20.178   8.042  1.00  0.00      WT1  O
+ATOM   8584  H1  TIP3W4993      14.066 -19.635   7.364  1.00  0.00      WT1  H
+ATOM   8585  H2  TIP3W4993      15.289 -19.803   8.331  1.00  0.00      WT1  H
+ATOM   8586  OH2 TIP3W4995      16.862 -28.237  21.831  1.00  0.00      WT1  O
+ATOM   8587  H1  TIP3W4995      17.290 -28.989  22.263  1.00  0.00      WT1  H
+ATOM   8588  H2  TIP3W4995      16.517 -27.673  22.575  1.00  0.00      WT1  H
+ATOM   8589  OH2 TIP3W4996      20.823 -20.239 -20.708  1.00  0.00      WT1  O
+ATOM   8590  H1  TIP3W4996      20.093 -20.496 -21.200  1.00  0.00      WT1  H
+ATOM   8591  H2  TIP3W4996      21.338 -21.102 -20.494  1.00  0.00      WT1  H
+ATOM   8592  OH2 TIP3W4998      16.363  -2.688 -22.270  1.00  0.00      WT1  O
+ATOM   8593  H1  TIP3W4998      16.891  -3.117 -22.977  1.00  0.00      WT1  H
+ATOM   8594  H2  TIP3W4998      17.113  -2.359 -21.582  1.00  0.00      WT1  H
+ATOM   8595  OH2 TIP3W4999       5.140  -7.216  -6.795  1.00  0.00      WT1  O
+ATOM   8596  H1  TIP3W4999       5.592  -7.109  -5.912  1.00  0.00      WT1  H
+ATOM   8597  H2  TIP3W4999       5.708  -7.828  -7.273  1.00  0.00      WT1  H
+ATOM   8598  OH2 TIP3W5000      13.242  -6.505  -6.234  1.00  0.00      WT1  O
+ATOM   8599  H1  TIP3W5000      14.116  -6.832  -6.029  1.00  0.00      WT1  H
+ATOM   8600  H2  TIP3W5000      13.041  -6.878  -7.185  1.00  0.00      WT1  H
+ATOM   8601  OH2 TIP3W5001       9.758 -10.493  -7.828  1.00  0.00      WT1  O
+ATOM   8602  H1  TIP3W5001      10.433 -10.074  -7.336  1.00  0.00      WT1  H
+ATOM   8603  H2  TIP3W5001       9.966 -10.287  -8.741  1.00  0.00      WT1  H
+ATOM   8604  OH2 TIP3W5002      19.332  -9.068 -13.413  1.00  0.00      WT1  O
+ATOM   8605  H1  TIP3W5002      18.776  -9.395 -14.134  1.00  0.00      WT1  H
+ATOM   8606  H2  TIP3W5002      19.411  -8.074 -13.660  1.00  0.00      WT1  H
+ATOM   8607  OH2 TIP3W5003      15.298 -10.286   4.002  1.00  0.00      WT1  O
+ATOM   8608  H1  TIP3W5003      14.452 -10.104   4.445  1.00  0.00      WT1  H
+ATOM   8609  H2  TIP3W5003      15.750  -9.403   4.052  1.00  0.00      WT1  H
+ATOM   8610  OH2 TIP3W5005      10.665 -13.190  -9.471  1.00  0.00      WT1  O
+ATOM   8611  H1  TIP3W5005      11.446 -13.814  -9.638  1.00  0.00      WT1  H
+ATOM   8612  H2  TIP3W5005      11.100 -12.315  -9.448  1.00  0.00      WT1  H
+ATOM   8613  OH2 TIP3W5007      13.061 -20.611   1.744  1.00  0.00      WT1  O
+ATOM   8614  H1  TIP3W5007      13.809 -20.126   1.498  1.00  0.00      WT1  H
+ATOM   8615  H2  TIP3W5007      12.607 -19.924   2.362  1.00  0.00      WT1  H
+ATOM   8616  OH2 TIP3W5009       5.749 -16.928  -0.441  1.00  0.00      WT1  O
+ATOM   8617  H1  TIP3W5009       6.321 -16.370   0.035  1.00  0.00      WT1  H
+ATOM   8618  H2  TIP3W5009       6.084 -17.817  -0.300  1.00  0.00      WT1  H
+ATOM   8619  OH2 TIP3W5010      19.611 -14.827  10.914  1.00  0.00      WT1  O
+ATOM   8620  H1  TIP3W5010      20.294 -15.395  10.542  1.00  0.00      WT1  H
+ATOM   8621  H2  TIP3W5010      19.194 -14.396  10.135  1.00  0.00      WT1  H
+ATOM   8622  OH2 TIP3W5012       7.715  -4.309  19.499  1.00  0.00      WT1  O
+ATOM   8623  H1  TIP3W5012       6.841  -4.470  19.087  1.00  0.00      WT1  H
+ATOM   8624  H2  TIP3W5012       8.047  -3.574  18.972  1.00  0.00      WT1  H
+ATOM   8625  OH2 TIP3W5013      -3.750 -14.359  17.915  1.00  0.00      WT1  O
+ATOM   8626  H1  TIP3W5013      -2.932 -13.999  17.688  1.00  0.00      WT1  H
+ATOM   8627  H2  TIP3W5013      -3.630 -14.693  18.869  1.00  0.00      WT1  H
+ATOM   8628  OH2 TIP3W5021      12.784  -1.102 -14.162  1.00  0.00      WT1  O
+ATOM   8629  H1  TIP3W5021      12.833  -2.067 -14.284  1.00  0.00      WT1  H
+ATOM   8630  H2  TIP3W5021      11.895  -0.989 -13.823  1.00  0.00      WT1  H
+ATOM   8631  OH2 TIP3W5023      11.131  -2.996 -16.143  1.00  0.00      WT1  O
+ATOM   8632  H1  TIP3W5023      10.585  -2.521 -16.792  1.00  0.00      WT1  H
+ATOM   8633  H2  TIP3W5023      11.929  -3.118 -16.679  1.00  0.00      WT1  H
+ATOM   8634  OH2 TIP3W5024      11.006  -3.482  12.173  1.00  0.00      WT1  O
+ATOM   8635  H1  TIP3W5024      11.102  -3.375  13.103  1.00  0.00      WT1  H
+ATOM   8636  H2  TIP3W5024      11.316  -4.371  11.954  1.00  0.00      WT1  H
+ATOM   8637  OH2 TIP3W5026      20.803   3.813   5.666  1.00  0.00      WT1  O
+ATOM   8638  H1  TIP3W5026      20.277   4.377   5.100  1.00  0.00      WT1  H
+ATOM   8639  H2  TIP3W5026      21.088   4.426   6.364  1.00  0.00      WT1  H
+ATOM   8640  OH2 TIP3W5027      12.231  -4.368   5.321  1.00  0.00      WT1  O
+ATOM   8641  H1  TIP3W5027      12.111  -3.439   5.047  1.00  0.00      WT1  H
+ATOM   8642  H2  TIP3W5027      12.780  -4.298   6.118  1.00  0.00      WT1  H
+ATOM   8643  OH2 TIP3W5028       6.761   1.472  14.155  1.00  0.00      WT1  O
+ATOM   8644  H1  TIP3W5028       6.494   2.251  14.584  1.00  0.00      WT1  H
+ATOM   8645  H2  TIP3W5028       7.243   1.861  13.404  1.00  0.00      WT1  H
+ATOM   8646  OH2 TIP3W5029      10.816  -0.176  14.553  1.00  0.00      WT1  O
+ATOM   8647  H1  TIP3W5029      11.680   0.200  14.811  1.00  0.00      WT1  H
+ATOM   8648  H2  TIP3W5029      10.953  -0.208  13.561  1.00  0.00      WT1  H
+ATOM   8649  OH2 TIP3W5030      15.057  -0.865  18.137  1.00  0.00      WT1  O
+ATOM   8650  H1  TIP3W5030      15.339  -1.689  18.567  1.00  0.00      WT1  H
+ATOM   8651  H2  TIP3W5030      14.743  -0.416  18.961  1.00  0.00      WT1  H
+ATOM   8652  OH2 TIP3W5042      17.789   5.679   6.923  1.00  0.00      WT1  O
+ATOM   8653  H1  TIP3W5042      16.973   5.099   6.832  1.00  0.00      WT1  H
+ATOM   8654  H2  TIP3W5042      18.227   5.287   7.694  1.00  0.00      WT1  H
+ATOM   8655  OH2 TIP3W5043       6.133  -1.501 -11.673  1.00  0.00      WT1  O
+ATOM   8656  H1  TIP3W5043       5.809  -1.220 -10.782  1.00  0.00      WT1  H
+ATOM   8657  H2  TIP3W5043       7.004  -1.127 -11.820  1.00  0.00      WT1  H
+ATOM   8658  OH2 TIP3W5044       8.822  -5.122 -13.534  1.00  0.00      WT1  O
+ATOM   8659  H1  TIP3W5044       9.322  -5.662 -13.003  1.00  0.00      WT1  H
+ATOM   8660  H2  TIP3W5044       8.045  -4.769 -13.023  1.00  0.00      WT1  H
+ATOM   8661  OH2 TIP3W5047      16.641  -9.685  14.119  1.00  0.00      WT1  O
+ATOM   8662  H1  TIP3W5047      16.134 -10.518  14.441  1.00  0.00      WT1  H
+ATOM   8663  H2  TIP3W5047      16.345  -8.969  14.746  1.00  0.00      WT1  H
+ATOM   8664  OH2 TIP3W5048      13.469  -9.295  16.216  1.00  0.00      WT1  O
+ATOM   8665  H1  TIP3W5048      13.029  -9.127  15.391  1.00  0.00      WT1  H
+ATOM   8666  H2  TIP3W5048      14.415  -9.034  16.097  1.00  0.00      WT1  H
+ATOM   8667  OH2 TIP3W5049      13.465  -1.004  -6.618  1.00  0.00      WT1  O
+ATOM   8668  H1  TIP3W5049      13.687  -0.991  -7.543  1.00  0.00      WT1  H
+ATOM   8669  H2  TIP3W5049      13.509  -1.943  -6.418  1.00  0.00      WT1  H
+ATOM   8670  OH2 TIP3W5050      20.476   1.505   7.553  1.00  0.00      WT1  O
+ATOM   8671  H1  TIP3W5050      19.502   1.514   7.593  1.00  0.00      WT1  H
+ATOM   8672  H2  TIP3W5050      20.701   2.163   6.908  1.00  0.00      WT1  H
+ATOM   8673  OH2 TIP3W5053      13.651  10.779  12.777  1.00  0.00      WT1  O
+ATOM   8674  H1  TIP3W5053      14.021  10.630  13.691  1.00  0.00      WT1  H
+ATOM   8675  H2  TIP3W5053      12.665  10.676  12.899  1.00  0.00      WT1  H
+ATOM   8676  OH2 TIP3W5055       2.809  12.694   6.799  1.00  0.00      WT1  O
+ATOM   8677  H1  TIP3W5055       3.574  12.766   7.391  1.00  0.00      WT1  H
+ATOM   8678  H2  TIP3W5055       2.164  12.295   7.405  1.00  0.00      WT1  H
+ATOM   8679  OH2 TIP3W5056      15.818  -8.495  18.679  1.00  0.00      WT1  O
+ATOM   8680  H1  TIP3W5056      16.157  -8.965  19.437  1.00  0.00      WT1  H
+ATOM   8681  H2  TIP3W5056      15.160  -7.866  19.046  1.00  0.00      WT1  H
+ATOM   8682  OH2 TIP3W5060      19.262  -8.000 -16.609  1.00  0.00      WT1  O
+ATOM   8683  H1  TIP3W5060      18.738  -8.821 -16.666  1.00  0.00      WT1  H
+ATOM   8684  H2  TIP3W5060      18.612  -7.311 -16.310  1.00  0.00      WT1  H
+ATOM   8685  OH2 TIP3W5061      13.210 -10.171 -13.834  1.00  0.00      WT1  O
+ATOM   8686  H1  TIP3W5061      12.788 -10.389 -14.703  1.00  0.00      WT1  H
+ATOM   8687  H2  TIP3W5061      13.948  -9.580 -14.096  1.00  0.00      WT1  H
+ATOM   8688  OH2 TIP3W5063      21.082  -1.420 -18.345  1.00  0.00      WT1  O
+ATOM   8689  H1  TIP3W5063      20.275  -1.168 -17.850  1.00  0.00      WT1  H
+ATOM   8690  H2  TIP3W5063      21.724  -0.753 -18.173  1.00  0.00      WT1  H
+ATOM   8691  OH2 TIP3W5064      12.350   5.356 -14.708  1.00  0.00      WT1  O
+ATOM   8692  H1  TIP3W5064      11.591   4.797 -14.868  1.00  0.00      WT1  H
+ATOM   8693  H2  TIP3W5064      12.842   4.886 -13.996  1.00  0.00      WT1  H
+ATOM   8694  OH2 TIP3W5065       6.977   8.033   0.476  1.00  0.00      WT1  O
+ATOM   8695  H1  TIP3W5065       6.239   7.960  -0.146  1.00  0.00      WT1  H
+ATOM   8696  H2  TIP3W5065       7.678   8.499  -0.042  1.00  0.00      WT1  H
+ATOM   8697  OH2 TIP3W5066      21.521  -7.667   1.454  1.00  0.00      WT1  O
+ATOM   8698  H1  TIP3W5066      21.177  -7.258   2.293  1.00  0.00      WT1  H
+ATOM   8699  H2  TIP3W5066      21.870  -8.492   1.791  1.00  0.00      WT1  H
+ATOM   8700  OH2 TIP3W5067      18.440   1.835  -3.621  1.00  0.00      WT1  O
+ATOM   8701  H1  TIP3W5067      18.189   1.820  -2.710  1.00  0.00      WT1  H
+ATOM   8702  H2  TIP3W5067      17.939   1.017  -3.920  1.00  0.00      WT1  H
+ATOM   8703  OH2 TIP3W5068      12.436   2.792 -10.096  1.00  0.00      WT1  O
+ATOM   8704  H1  TIP3W5068      11.694   2.161 -10.301  1.00  0.00      WT1  H
+ATOM   8705  H2  TIP3W5068      12.481   2.875  -9.098  1.00  0.00      WT1  H
+ATOM   8706  OH2 TIP3W5069      18.745   9.236  -5.334  1.00  0.00      WT1  O
+ATOM   8707  H1  TIP3W5069      17.929   9.286  -5.879  1.00  0.00      WT1  H
+ATOM   8708  H2  TIP3W5069      19.267   9.965  -5.711  1.00  0.00      WT1  H
+ATOM   8709  OH2 TIP3W5071       4.401  13.355  -1.222  1.00  0.00      WT1  O
+ATOM   8710  H1  TIP3W5071       4.809  13.916  -0.557  1.00  0.00      WT1  H
+ATOM   8711  H2  TIP3W5071       4.383  12.502  -0.863  1.00  0.00      WT1  H
+ATOM   8712  OH2 TIP3W5075      10.870   0.364  11.791  1.00  0.00      WT1  O
+ATOM   8713  H1  TIP3W5075      11.663   0.616  11.358  1.00  0.00      WT1  H
+ATOM   8714  H2  TIP3W5075      10.418   1.190  11.995  1.00  0.00      WT1  H
+ATOM   8715  OH2 TIP3W5086      13.659   7.245   2.102  1.00  0.00      WT1  O
+ATOM   8716  H1  TIP3W5086      13.211   6.860   1.313  1.00  0.00      WT1  H
+ATOM   8717  H2  TIP3W5086      13.327   8.167   2.144  1.00  0.00      WT1  H
+ATOM   8718  OH2 TIP3W5087      15.949   5.818   2.607  1.00  0.00      WT1  O
+ATOM   8719  H1  TIP3W5087      15.245   6.512   2.472  1.00  0.00      WT1  H
+ATOM   8720  H2  TIP3W5087      15.910   5.210   1.868  1.00  0.00      WT1  H
+ATOM   8721  OH2 TIP3W5088       9.280  -6.442  -3.470  1.00  0.00      WT1  O
+ATOM   8722  H1  TIP3W5088       9.960  -7.080  -3.272  1.00  0.00      WT1  H
+ATOM   8723  H2  TIP3W5088       9.305  -5.807  -2.817  1.00  0.00      WT1  H
+ATOM   8724  OH2 TIP3W5089       8.637   6.789   6.809  1.00  0.00      WT1  O
+ATOM   8725  H1  TIP3W5089       9.070   6.861   7.655  1.00  0.00      WT1  H
+ATOM   8726  H2  TIP3W5089       7.856   6.194   6.995  1.00  0.00      WT1  H
+ATOM   8727  OH2 TIP3W5090      -6.394  14.906  -6.236  1.00  0.00      WT1  O
+ATOM   8728  H1  TIP3W5090      -5.550  14.812  -5.731  1.00  0.00      WT1  H
+ATOM   8729  H2  TIP3W5090      -6.514  14.050  -6.678  1.00  0.00      WT1  H
+ATOM   8730  OH2 TIP3W5091       2.014   8.188 -13.251  1.00  0.00      WT1  O
+ATOM   8731  H1  TIP3W5091       2.606   8.438 -14.005  1.00  0.00      WT1  H
+ATOM   8732  H2  TIP3W5091       1.539   7.461 -13.646  1.00  0.00      WT1  H
+ATOM   8733  OH2 TIP3W5093      10.408   3.502   0.437  1.00  0.00      WT1  O
+ATOM   8734  H1  TIP3W5093       9.882   4.268   0.562  1.00  0.00      WT1  H
+ATOM   8735  H2  TIP3W5093       9.922   2.893   0.898  1.00  0.00      WT1  H
+ATOM   8736  OH2 TIP3W5095      15.256  15.846  10.911  1.00  0.00      WT1  O
+ATOM   8737  H1  TIP3W5095      14.714  15.177  11.387  1.00  0.00      WT1  H
+ATOM   8738  H2  TIP3W5095      14.536  16.217  10.304  1.00  0.00      WT1  H
+ATOM   8739  OH2 TIP3W5098       2.734 -10.218  12.102  1.00  0.00      WT1  O
+ATOM   8740  H1  TIP3W5098       1.924  -9.756  11.860  1.00  0.00      WT1  H
+ATOM   8741  H2  TIP3W5098       3.406  -9.559  11.892  1.00  0.00      WT1  H
+ATOM   8742  OH2 TIP3W5104       7.365  14.058  -7.496  1.00  0.00      WT1  O
+ATOM   8743  H1  TIP3W5104       7.707  13.196  -7.071  1.00  0.00      WT1  H
+ATOM   8744  H2  TIP3W5104       6.430  13.972  -7.344  1.00  0.00      WT1  H
+ATOM   8745  OH2 TIP3W5106      12.161   2.684  -7.322  1.00  0.00      WT1  O
+ATOM   8746  H1  TIP3W5106      11.216   2.964  -7.057  1.00  0.00      WT1  H
+ATOM   8747  H2  TIP3W5106      12.441   2.122  -6.608  1.00  0.00      WT1  H
+ATOM   8748  OH2 TIP3W5108       5.603  10.501 -16.517  1.00  0.00      WT1  O
+ATOM   8749  H1  TIP3W5108       6.061  11.113 -17.093  1.00  0.00      WT1  H
+ATOM   8750  H2  TIP3W5108       4.859  10.187 -17.052  1.00  0.00      WT1  H
+ATOM   8751  OH2 TIP3W5109      17.860  15.833 -13.115  1.00  0.00      WT1  O
+ATOM   8752  H1  TIP3W5109      18.250  15.563 -13.987  1.00  0.00      WT1  H
+ATOM   8753  H2  TIP3W5109      18.537  16.430 -12.770  1.00  0.00      WT1  H
+ATOM   8754  OH2 TIP3W5110       3.671  10.687  -7.078  1.00  0.00      WT1  O
+ATOM   8755  H1  TIP3W5110       4.459  10.732  -7.645  1.00  0.00      WT1  H
+ATOM   8756  H2  TIP3W5110       3.099   9.876  -7.421  1.00  0.00      WT1  H
+ATOM   8757  OH2 TIP3W5111       7.201  15.047  -3.694  1.00  0.00      WT1  O
+ATOM   8758  H1  TIP3W5111       7.542  14.643  -2.911  1.00  0.00      WT1  H
+ATOM   8759  H2  TIP3W5111       7.773  15.824  -3.874  1.00  0.00      WT1  H
+ATOM   8760  OH2 TIP3W5112      10.392  11.767  -0.171  1.00  0.00      WT1  O
+ATOM   8761  H1  TIP3W5112      10.736  12.411   0.434  1.00  0.00      WT1  H
+ATOM   8762  H2  TIP3W5112       9.560  11.389   0.236  1.00  0.00      WT1  H
+ATOM   8763  OH2 TIP3W5113      19.069  21.305   3.380  1.00  0.00      WT1  O
+ATOM   8764  H1  TIP3W5113      18.863  21.967   4.036  1.00  0.00      WT1  H
+ATOM   8765  H2  TIP3W5113      19.009  20.451   3.870  1.00  0.00      WT1  H
+ATOM   8766  OH2 TIP3W5115       4.495  -1.538  12.328  1.00  0.00      WT1  O
+ATOM   8767  H1  TIP3W5115       5.354  -1.438  11.879  1.00  0.00      WT1  H
+ATOM   8768  H2  TIP3W5115       4.483  -2.342  12.796  1.00  0.00      WT1  H
+ATOM   8769  OH2 TIP3W5117      15.609   1.530  -0.215  1.00  0.00      WT1  O
+ATOM   8770  H1  TIP3W5117      16.471   1.114  -0.434  1.00  0.00      WT1  H
+ATOM   8771  H2  TIP3W5117      15.809   2.480  -0.136  1.00  0.00      WT1  H
+ATOM   8772  OH2 TIP3W5118      16.497  -1.252  20.662  1.00  0.00      WT1  O
+ATOM   8773  H1  TIP3W5118      16.153  -2.002  21.186  1.00  0.00      WT1  H
+ATOM   8774  H2  TIP3W5118      17.449  -1.430  20.513  1.00  0.00      WT1  H
+ATOM   8775  OH2 TIP3W5121      14.649   5.678  22.461  1.00  0.00      WT1  O
+ATOM   8776  H1  TIP3W5121      15.174   4.991  22.871  1.00  0.00      WT1  H
+ATOM   8777  H2  TIP3W5121      14.456   6.296  23.201  1.00  0.00      WT1  H
+ATOM   8778  OH2 TIP3W5125      15.783   1.003   4.319  1.00  0.00      WT1  O
+ATOM   8779  H1  TIP3W5125      16.606   0.895   3.760  1.00  0.00      WT1  H
+ATOM   8780  H2  TIP3W5125      15.828   1.898   4.724  1.00  0.00      WT1  H
+ATOM   8781  OH2 TIP3W5126       7.138  19.792 -13.404  1.00  0.00      WT1  O
+ATOM   8782  H1  TIP3W5126       7.562  18.987 -12.971  1.00  0.00      WT1  H
+ATOM   8783  H2  TIP3W5126       6.191  19.585 -13.608  1.00  0.00      WT1  H
+ATOM   8784  OH2 TIP3W5127       7.495   4.678 -13.896  1.00  0.00      WT1  O
+ATOM   8785  H1  TIP3W5127       6.993   5.477 -13.566  1.00  0.00      WT1  H
+ATOM   8786  H2  TIP3W5127       6.744   4.211 -14.305  1.00  0.00      WT1  H
+ATOM   8787  OH2 TIP3W5128      17.117  17.730 -16.188  1.00  0.00      WT1  O
+ATOM   8788  H1  TIP3W5128      16.278  17.274 -16.388  1.00  0.00      WT1  H
+ATOM   8789  H2  TIP3W5128      17.774  17.237 -16.733  1.00  0.00      WT1  H
+ATOM   8790  OH2 TIP3W5129       1.542  19.173  -4.781  1.00  0.00      WT1  O
+ATOM   8791  H1  TIP3W5129       1.826  20.122  -4.701  1.00  0.00      WT1  H
+ATOM   8792  H2  TIP3W5129       0.611  19.348  -4.940  1.00  0.00      WT1  H
+ATOM   8793  OH2 TIP3W5130      21.478  15.896 -16.366  1.00  0.00      WT1  O
+ATOM   8794  H1  TIP3W5130      22.209  15.658 -15.775  1.00  0.00      WT1  H
+ATOM   8795  H2  TIP3W5130      21.833  16.768 -16.697  1.00  0.00      WT1  H
+ATOM   8796  OH2 TIP3W5131      12.615  16.231  -4.525  1.00  0.00      WT1  O
+ATOM   8797  H1  TIP3W5131      12.104  15.464  -4.445  1.00  0.00      WT1  H
+ATOM   8798  H2  TIP3W5131      11.997  16.934  -4.556  1.00  0.00      WT1  H
+ATOM   8799  OH2 TIP3W5132       8.794  17.176  -4.241  1.00  0.00      WT1  O
+ATOM   8800  H1  TIP3W5132       9.670  17.608  -4.135  1.00  0.00      WT1  H
+ATOM   8801  H2  TIP3W5132       8.491  17.373  -5.130  1.00  0.00      WT1  H
+ATOM   8802  OH2 TIP3W5133       3.574  -1.619  -8.982  1.00  0.00      WT1  O
+ATOM   8803  H1  TIP3W5133       3.490  -2.298  -8.281  1.00  0.00      WT1  H
+ATOM   8804  H2  TIP3W5133       3.820  -2.126  -9.759  1.00  0.00      WT1  H
+ATOM   8805  OH2 TIP3W5134      20.986  -3.532  -1.902  1.00  0.00      WT1  O
+ATOM   8806  H1  TIP3W5134      20.380  -3.800  -1.138  1.00  0.00      WT1  H
+ATOM   8807  H2  TIP3W5134      20.424  -3.185  -2.602  1.00  0.00      WT1  H
+ATOM   8808  OH2 TIP3W5136      19.241   9.416  21.937  1.00  0.00      WT1  O
+ATOM   8809  H1  TIP3W5136      18.510   9.068  22.546  1.00  0.00      WT1  H
+ATOM   8810  H2  TIP3W5136      18.953   9.097  21.040  1.00  0.00      WT1  H
+ATOM   8811  OH2 TIP3W5137      14.655  14.527   7.590  1.00  0.00      WT1  O
+ATOM   8812  H1  TIP3W5137      15.411  15.030   7.275  1.00  0.00      WT1  H
+ATOM   8813  H2  TIP3W5137      15.012  14.000   8.248  1.00  0.00      WT1  H
+ATOM   8814  OH2 TIP3W5140      14.300   9.844  19.997  1.00  0.00      WT1  O
+ATOM   8815  H1  TIP3W5140      13.415   9.653  20.379  1.00  0.00      WT1  H
+ATOM   8816  H2  TIP3W5140      14.665  10.482  20.604  1.00  0.00      WT1  H
+ATOM   8817  OH2 TIP3W5146       8.326  12.388 -20.172  1.00  0.00      WT1  O
+ATOM   8818  H1  TIP3W5146       8.452  12.518 -21.083  1.00  0.00      WT1  H
+ATOM   8819  H2  TIP3W5146       8.726  13.174 -19.822  1.00  0.00      WT1  H
+ATOM   8820  OH2 TIP3W5147      20.599  24.073 -16.287  1.00  0.00      WT1  O
+ATOM   8821  H1  TIP3W5147      19.927  24.173 -15.618  1.00  0.00      WT1  H
+ATOM   8822  H2  TIP3W5147      20.126  23.585 -16.972  1.00  0.00      WT1  H
+ATOM   8823  OH2 TIP3W5149      10.590  15.255 -15.463  1.00  0.00      WT1  O
+ATOM   8824  H1  TIP3W5149      10.711  14.352 -15.858  1.00  0.00      WT1  H
+ATOM   8825  H2  TIP3W5149      10.465  15.078 -14.502  1.00  0.00      WT1  H
+ATOM   8826  OH2 TIP3W5150      16.414  22.050   2.043  1.00  0.00      WT1  O
+ATOM   8827  H1  TIP3W5150      15.554  21.683   1.622  1.00  0.00      WT1  H
+ATOM   8828  H2  TIP3W5150      16.368  21.654   2.872  1.00  0.00      WT1  H
+ATOM   8829  OH2 TIP3W5152       8.555  16.288  -9.056  1.00  0.00      WT1  O
+ATOM   8830  H1  TIP3W5152       8.130  15.519  -8.588  1.00  0.00      WT1  H
+ATOM   8831  H2  TIP3W5152       9.211  16.605  -8.426  1.00  0.00      WT1  H
+ATOM   8832  OH2 TIP3W5153      10.746  11.953   2.846  1.00  0.00      WT1  O
+ATOM   8833  H1  TIP3W5153       9.853  11.571   2.865  1.00  0.00      WT1  H
+ATOM   8834  H2  TIP3W5153      10.523  12.869   2.458  1.00  0.00      WT1  H
+ATOM   8835  OH2 TIP3W5154      17.751  13.158   0.434  1.00  0.00      WT1  O
+ATOM   8836  H1  TIP3W5154      18.047  14.006   0.108  1.00  0.00      WT1  H
+ATOM   8837  H2  TIP3W5154      18.552  12.614   0.445  1.00  0.00      WT1  H
+ATOM   8838  OH2 TIP3W5156       5.934  24.597  -5.696  1.00  0.00      WT1  O
+ATOM   8839  H1  TIP3W5156       6.143  23.751  -5.235  1.00  0.00      WT1  H
+ATOM   8840  H2  TIP3W5156       5.807  25.183  -4.983  1.00  0.00      WT1  H
+ATOM   8841  OH2 TIP3W5157      17.833   9.339  11.310  1.00  0.00      WT1  O
+ATOM   8842  H1  TIP3W5157      17.179  10.033  11.414  1.00  0.00      WT1  H
+ATOM   8843  H2  TIP3W5157      18.084   9.486  10.373  1.00  0.00      WT1  H
+ATOM   8844  OH2 TIP3W5158      11.007   5.357  17.150  1.00  0.00      WT1  O
+ATOM   8845  H1  TIP3W5158      11.460   5.259  17.975  1.00  0.00      WT1  H
+ATOM   8846  H2  TIP3W5158      10.925   6.277  17.049  1.00  0.00      WT1  H
+ATOM   8847  OH2 TIP3W5161      16.913  11.795  13.928  1.00  0.00      WT1  O
+ATOM   8848  H1  TIP3W5161      17.323  12.099  13.190  1.00  0.00      WT1  H
+ATOM   8849  H2  TIP3W5161      17.669  11.383  14.319  1.00  0.00      WT1  H
+ATOM   8850  OH2 TIP3W5162      17.267   4.231 -18.175  1.00  0.00      WT1  O
+ATOM   8851  H1  TIP3W5162      18.070   3.706 -17.939  1.00  0.00      WT1  H
+ATOM   8852  H2  TIP3W5162      16.609   3.695 -17.692  1.00  0.00      WT1  H
+ATOM   8853  OH2 TIP3W5164      11.626  -3.683  -8.542  1.00  0.00      WT1  O
+ATOM   8854  H1  TIP3W5164      12.487  -3.949  -9.035  1.00  0.00      WT1  H
+ATOM   8855  H2  TIP3W5164      11.324  -2.979  -9.104  1.00  0.00      WT1  H
+ATOM   8856  OH2 TIP3W5165      10.351   6.812 -12.822  1.00  0.00      WT1  O
+ATOM   8857  H1  TIP3W5165      10.317   5.836 -12.925  1.00  0.00      WT1  H
+ATOM   8858  H2  TIP3W5165      11.021   6.973 -12.137  1.00  0.00      WT1  H
+ATOM   8859  OH2 TIP3W5168      12.773  23.651 -18.290  1.00  0.00      WT1  O
+ATOM   8860  H1  TIP3W5168      12.017  23.520 -18.887  1.00  0.00      WT1  H
+ATOM   8861  H2  TIP3W5168      13.121  24.443 -18.646  1.00  0.00      WT1  H
+ATOM   8862  OH2 TIP3W5171      -1.738  19.401   2.184  1.00  0.00      WT1  O
+ATOM   8863  H1  TIP3W5171      -1.255  20.180   1.739  1.00  0.00      WT1  H
+ATOM   8864  H2  TIP3W5171      -2.191  19.767   2.925  1.00  0.00      WT1  H
+ATOM   8865  OH2 TIP3W5172      19.394  18.475  -5.978  1.00  0.00      WT1  O
+ATOM   8866  H1  TIP3W5172      18.681  18.815  -5.427  1.00  0.00      WT1  H
+ATOM   8867  H2  TIP3W5172      19.321  18.983  -6.775  1.00  0.00      WT1  H
+ATOM   8868  OH2 TIP3W5176       3.987  10.065   4.473  1.00  0.00      WT1  O
+ATOM   8869  H1  TIP3W5176       3.515   9.259   4.854  1.00  0.00      WT1  H
+ATOM   8870  H2  TIP3W5176       3.368  10.823   4.438  1.00  0.00      WT1  H
+ATOM   8871  OH2 TIP3W5178       3.155  25.620   9.736  1.00  0.00      WT1  O
+ATOM   8872  H1  TIP3W5178       2.819  25.982   8.904  1.00  0.00      WT1  H
+ATOM   8873  H2  TIP3W5178       3.280  24.629   9.471  1.00  0.00      WT1  H
+ATOM   8874  OH2 TIP3W5180      15.465  20.374  20.249  1.00  0.00      WT1  O
+ATOM   8875  H1  TIP3W5180      14.923  21.171  20.467  1.00  0.00      WT1  H
+ATOM   8876  H2  TIP3W5180      15.263  19.798  20.982  1.00  0.00      WT1  H
+ATOM   8877  OH2 TIP3W5182       9.565  14.168  19.939  1.00  0.00      WT1  O
+ATOM   8878  H1  TIP3W5182       9.371  15.088  19.709  1.00  0.00      WT1  H
+ATOM   8879  H2  TIP3W5182      10.453  14.225  20.290  1.00  0.00      WT1  H
+ATOM   8880  OH2 TIP3W5186      17.649  18.792 -13.322  1.00  0.00      WT1  O
+ATOM   8881  H1  TIP3W5186      17.836  18.367 -14.214  1.00  0.00      WT1  H
+ATOM   8882  H2  TIP3W5186      16.659  18.745 -13.241  1.00  0.00      WT1  H
+ATOM   8883  OH2 TIP3W5188      21.500  21.523 -19.361  1.00  0.00      WT1  O
+ATOM   8884  H1  TIP3W5188      21.203  21.860 -20.271  1.00  0.00      WT1  H
+ATOM   8885  H2  TIP3W5188      20.802  21.740 -18.819  1.00  0.00      WT1  H
+ATOM   8886  OH2 TIP3W5189       7.218  29.130 -17.116  1.00  0.00      WT1  O
+ATOM   8887  H1  TIP3W5189       6.864  28.207 -17.066  1.00  0.00      WT1  H
+ATOM   8888  H2  TIP3W5189       6.501  29.647 -17.357  1.00  0.00      WT1  H
+ATOM   8889  OH2 TIP3W5190      -3.557  13.704 -16.123  1.00  0.00      WT1  O
+ATOM   8890  H1  TIP3W5190      -2.735  13.223 -16.350  1.00  0.00      WT1  H
+ATOM   8891  H2  TIP3W5190      -3.238  14.251 -15.418  1.00  0.00      WT1  H
+ATOM   8892  OH2 TIP3W5191       0.120  19.337  -8.722  1.00  0.00      WT1  O
+ATOM   8893  H1  TIP3W5191       0.443  18.448  -9.036  1.00  0.00      WT1  H
+ATOM   8894  H2  TIP3W5191       0.962  19.742  -8.373  1.00  0.00      WT1  H
+ATOM   8895  OH2 TIP3W5192       3.628  24.935   2.336  1.00  0.00      WT1  O
+ATOM   8896  H1  TIP3W5192       3.665  25.319   1.462  1.00  0.00      WT1  H
+ATOM   8897  H2  TIP3W5192       3.999  25.662   2.878  1.00  0.00      WT1  H
+ATOM   8898  OH2 TIP3W5194      20.825  24.796  -2.777  1.00  0.00      WT1  O
+ATOM   8899  H1  TIP3W5194      20.287  24.649  -1.964  1.00  0.00      WT1  H
+ATOM   8900  H2  TIP3W5194      21.530  25.359  -2.435  1.00  0.00      WT1  H
+ATOM   8901  OH2 TIP3W5195      11.678  -6.913   4.287  1.00  0.00      WT1  O
+ATOM   8902  H1  TIP3W5195      11.730  -6.031   4.640  1.00  0.00      WT1  H
+ATOM   8903  H2  TIP3W5195      12.592  -7.201   4.128  1.00  0.00      WT1  H
+ATOM   8904  OH2 TIP3W5196       6.526   7.827   3.757  1.00  0.00      WT1  O
+ATOM   8905  H1  TIP3W5196       6.439   8.066   2.872  1.00  0.00      WT1  H
+ATOM   8906  H2  TIP3W5196       7.527   7.753   3.782  1.00  0.00      WT1  H
+ATOM   8907  OH2 TIP3W5197       6.633  26.029  12.085  1.00  0.00      WT1  O
+ATOM   8908  H1  TIP3W5197       7.291  26.446  12.670  1.00  0.00      WT1  H
+ATOM   8909  H2  TIP3W5197       5.882  26.709  11.849  1.00  0.00      WT1  H
+ATOM   8910  OH2 TIP3W5198       7.432  23.957  10.558  1.00  0.00      WT1  O
+ATOM   8911  H1  TIP3W5198       7.011  24.684  11.060  1.00  0.00      WT1  H
+ATOM   8912  H2  TIP3W5198       7.689  23.376  11.294  1.00  0.00      WT1  H
+ATOM   8913  OH2 TIP3W5199      -2.867  19.722  10.135  1.00  0.00      WT1  O
+ATOM   8914  H1  TIP3W5199      -3.187  20.639  10.147  1.00  0.00      WT1  H
+ATOM   8915  H2  TIP3W5199      -2.626  19.607   9.245  1.00  0.00      WT1  H
+ATOM   8916  OH2 TIP3W5200      11.379  30.983   7.694  1.00  0.00      WT1  O
+ATOM   8917  H1  TIP3W5200      12.214  30.680   7.229  1.00  0.00      WT1  H
+ATOM   8918  H2  TIP3W5200      11.199  30.248   8.258  1.00  0.00      WT1  H
+ATOM   8919  OH2 TIP3W5201      10.453  27.190  13.153  1.00  0.00      WT1  O
+ATOM   8920  H1  TIP3W5201      10.183  27.296  14.094  1.00  0.00      WT1  H
+ATOM   8921  H2  TIP3W5201      10.123  26.320  12.930  1.00  0.00      WT1  H
+ATOM   8922  OH2 TIP3W5205     -13.281  26.492  17.230  1.00  0.00      WT1  O
+ATOM   8923  H1  TIP3W5205     -13.952  26.498  17.939  1.00  0.00      WT1  H
+ATOM   8924  H2  TIP3W5205     -12.946  27.403  17.286  1.00  0.00      WT1  H
+ATOM   8925  OH2 TIP3W5206       4.188  26.807 -14.967  1.00  0.00      WT1  O
+ATOM   8926  H1  TIP3W5206       3.675  26.605 -15.767  1.00  0.00      WT1  H
+ATOM   8927  H2  TIP3W5206       3.552  26.542 -14.234  1.00  0.00      WT1  H
+ATOM   8928  OH2 TIP3W5211      12.320  20.953  -5.029  1.00  0.00      WT1  O
+ATOM   8929  H1  TIP3W5211      13.294  21.054  -5.163  1.00  0.00      WT1  H
+ATOM   8930  H2  TIP3W5211      11.954  21.584  -5.733  1.00  0.00      WT1  H
+ATOM   8931  OH2 TIP3W5212       5.535  30.151   3.968  1.00  0.00      WT1  O
+ATOM   8932  H1  TIP3W5212       6.189  29.460   3.858  1.00  0.00      WT1  H
+ATOM   8933  H2  TIP3W5212       5.718  30.634   4.776  1.00  0.00      WT1  H
+ATOM   8934  OH2 TIP3W5214      -9.682  25.550 -14.426  1.00  0.00      WT1  O
+ATOM   8935  H1  TIP3W5214      -9.589  26.515 -14.250  1.00  0.00      WT1  H
+ATOM   8936  H2  TIP3W5214      -8.839  25.386 -14.982  1.00  0.00      WT1  H
+ATOM   8937  OH2 TIP3W5215      13.349  21.998  11.047  1.00  0.00      WT1  O
+ATOM   8938  H1  TIP3W5215      12.838  22.201  11.832  1.00  0.00      WT1  H
+ATOM   8939  H2  TIP3W5215      12.983  22.562  10.370  1.00  0.00      WT1  H
+ATOM   8940  OH2 TIP3W5216      20.815  18.510  -3.543  1.00  0.00      WT1  O
+ATOM   8941  H1  TIP3W5216      20.560  18.545  -4.475  1.00  0.00      WT1  H
+ATOM   8942  H2  TIP3W5216      20.328  19.294  -3.207  1.00  0.00      WT1  H
+ATOM   8943  OH2 TIP3W5217      13.536  23.687   7.811  1.00  0.00      WT1  O
+ATOM   8944  H1  TIP3W5217      13.451  23.881   6.892  1.00  0.00      WT1  H
+ATOM   8945  H2  TIP3W5217      14.123  22.854   7.829  1.00  0.00      WT1  H
+ATOM   8946  OH2 TIP3W5218      11.133  11.098  13.523  1.00  0.00      WT1  O
+ATOM   8947  H1  TIP3W5218      10.577  11.924  13.294  1.00  0.00      WT1  H
+ATOM   8948  H2  TIP3W5218      11.584  11.269  14.383  1.00  0.00      WT1  H
+ATOM   8949  OH2 TIP3W5220      16.615  22.491   8.096  1.00  0.00      WT1  O
+ATOM   8950  H1  TIP3W5220      16.581  21.741   8.742  1.00  0.00      WT1  H
+ATOM   8951  H2  TIP3W5220      16.216  22.124   7.333  1.00  0.00      WT1  H
+ATOM   8952  OH2 TIP3W5221      10.854  15.592  16.911  1.00  0.00      WT1  O
+ATOM   8953  H1  TIP3W5221      10.943  15.029  17.705  1.00  0.00      WT1  H
+ATOM   8954  H2  TIP3W5221      11.728  15.378  16.506  1.00  0.00      WT1  H
+ATOM   8955  OH2 TIP3W5223       5.620  22.267   6.409  1.00  0.00      WT1  O
+ATOM   8956  H1  TIP3W5223       5.276  21.558   6.971  1.00  0.00      WT1  H
+ATOM   8957  H2  TIP3W5223       5.621  21.918   5.482  1.00  0.00      WT1  H
+ATOM   8958  OH2 TIP3W5224      16.180  22.265  16.863  1.00  0.00      WT1  O
+ATOM   8959  H1  TIP3W5224      15.606  22.460  16.094  1.00  0.00      WT1  H
+ATOM   8960  H2  TIP3W5224      15.628  21.587  17.280  1.00  0.00      WT1  H
+ATOM   8961  OH2 TIP3W5230      10.848  30.098 -18.255  1.00  0.00      WT1  O
+ATOM   8962  H1  TIP3W5230      11.513  30.763 -18.434  1.00  0.00      WT1  H
+ATOM   8963  H2  TIP3W5230      10.587  30.244 -17.310  1.00  0.00      WT1  H
+ATOM   8964  OH2 TIP3W5231      -9.308  30.663 -11.155  1.00  0.00      WT1  O
+ATOM   8965  H1  TIP3W5231     -10.009  31.098 -10.680  1.00  0.00      WT1  H
+ATOM   8966  H2  TIP3W5231      -9.721  29.848 -11.219  1.00  0.00      WT1  H
+ATOM   8967  OH2 TIP3W5232      12.124  30.616  -7.296  1.00  0.00      WT1  O
+ATOM   8968  H1  TIP3W5232      12.813  30.965  -7.891  1.00  0.00      WT1  H
+ATOM   8969  H2  TIP3W5232      12.617  30.201  -6.574  1.00  0.00      WT1  H
+ATOM   8970  OH2 TIP3W5233      14.403  21.267  -0.055  1.00  0.00      WT1  O
+ATOM   8971  H1  TIP3W5233      13.473  21.393   0.212  1.00  0.00      WT1  H
+ATOM   8972  H2  TIP3W5233      14.639  22.053  -0.576  1.00  0.00      WT1  H
+ATOM   8973  OH2 TIP3W5234       4.484 -29.422  -8.482  1.00  0.00      WT1  O
+ATOM   8974  H1  TIP3W5234       4.458 -28.832  -9.274  1.00  0.00      WT1  H
+ATOM   8975  H2  TIP3W5234       4.716 -30.336  -8.796  1.00  0.00      WT1  H
+ATOM   8976  OH2 TIP3W5235      11.102  31.294  -4.039  1.00  0.00      WT1  O
+ATOM   8977  H1  TIP3W5235      11.955  31.507  -3.765  1.00  0.00      WT1  H
+ATOM   8978  H2  TIP3W5235      11.111  30.272  -4.118  1.00  0.00      WT1  H
+ATOM   8979  OH2 TIP3W5236       4.103  30.127  12.616  1.00  0.00      WT1  O
+ATOM   8980  H1  TIP3W5236       5.003  30.286  12.270  1.00  0.00      WT1  H
+ATOM   8981  H2  TIP3W5236       3.859  29.404  12.076  1.00  0.00      WT1  H
+ATOM   8982  OH2 TIP3W5237       8.432  19.858   0.585  1.00  0.00      WT1  O
+ATOM   8983  H1  TIP3W5237       8.575  19.831  -0.360  1.00  0.00      WT1  H
+ATOM   8984  H2  TIP3W5237       7.645  19.305   0.665  1.00  0.00      WT1  H
+ATOM   8985  OH2 TIP3W5238       5.422  23.452  17.311  1.00  0.00      WT1  O
+ATOM   8986  H1  TIP3W5238       4.790  24.205  17.345  1.00  0.00      WT1  H
+ATOM   8987  H2  TIP3W5238       5.735  23.407  16.402  1.00  0.00      WT1  H
+ATOM   8988  OH2 TIP3W5240       3.129  22.972   9.324  1.00  0.00      WT1  O
+ATOM   8989  H1  TIP3W5240       2.993  22.532   8.484  1.00  0.00      WT1  H
+ATOM   8990  H2  TIP3W5240       4.010  22.670   9.559  1.00  0.00      WT1  H
+ATOM   8991  OH2 TIP3W5241       8.010   9.647  -1.411  1.00  0.00      WT1  O
+ATOM   8992  H1  TIP3W5241       7.212  10.084  -1.754  1.00  0.00      WT1  H
+ATOM   8993  H2  TIP3W5241       8.471   9.366  -2.260  1.00  0.00      WT1  H
+ATOM   8994  OH2 TIP3W5242       8.519  14.418  16.517  1.00  0.00      WT1  O
+ATOM   8995  H1  TIP3W5242       9.041  13.620  16.583  1.00  0.00      WT1  H
+ATOM   8996  H2  TIP3W5242       9.166  15.102  16.434  1.00  0.00      WT1  H
+ATOM   8997  OH2 TIP3W5244       5.521  21.185   3.831  1.00  0.00      WT1  O
+ATOM   8998  H1  TIP3W5244       4.724  20.898   3.428  1.00  0.00      WT1  H
+ATOM   8999  H2  TIP3W5244       6.170  20.954   3.088  1.00  0.00      WT1  H
+ATOM   9000  OH2 TIP3W5251       6.662 -17.321 -21.065  1.00  0.00      WT1  O
+ATOM   9001  H1  TIP3W5251       6.244 -18.088 -20.660  1.00  0.00      WT1  H
+ATOM   9002  H2  TIP3W5251       6.507 -16.574 -20.420  1.00  0.00      WT1  H
+ATOM   9003  OH2 TIP3W5253      -1.015  15.925 -20.220  1.00  0.00      WT1  O
+ATOM   9004  H1  TIP3W5253      -1.327  15.969 -19.288  1.00  0.00      WT1  H
+ATOM   9005  H2  TIP3W5253      -0.192  16.440 -20.217  1.00  0.00      WT1  H
+ATOM   9006  OH2 TIP3W5255       6.470  31.870 -15.256  1.00  0.00      WT1  O
+ATOM   9007  H1  TIP3W5255       6.006  32.129 -16.030  1.00  0.00      WT1  H
+ATOM   9008  H2  TIP3W5255       5.846  31.147 -14.897  1.00  0.00      WT1  H
+ATOM   9009  OH2 TIP3W5257       2.455  19.602   8.522  1.00  0.00      WT1  O
+ATOM   9010  H1  TIP3W5257       1.488  19.867   8.389  1.00  0.00      WT1  H
+ATOM   9011  H2  TIP3W5257       2.677  19.856   9.386  1.00  0.00      WT1  H
+ATOM   9012  OH2 TIP3W5258       9.861  26.879  -0.380  1.00  0.00      WT1  O
+ATOM   9013  H1  TIP3W5258      10.304  27.230   0.395  1.00  0.00      WT1  H
+ATOM   9014  H2  TIP3W5258       9.669  27.698  -0.881  1.00  0.00      WT1  H
+ATOM   9015  OH2 TIP3W5259      18.855 -24.394 -17.799  1.00  0.00      WT1  O
+ATOM   9016  H1  TIP3W5259      18.768 -23.756 -18.539  1.00  0.00      WT1  H
+ATOM   9017  H2  TIP3W5259      18.694 -25.279 -18.201  1.00  0.00      WT1  H
+ATOM   9018  OH2 TIP3W5260      13.196 -31.173  -3.470  1.00  0.00      WT1  O
+ATOM   9019  H1  TIP3W5260      13.709 -30.375  -3.178  1.00  0.00      WT1  H
+ATOM   9020  H2  TIP3W5260      12.390 -30.849  -3.995  1.00  0.00      WT1  H
+ATOM   9021  OH2 TIP3W5261      13.442  29.958   6.248  1.00  0.00      WT1  O
+ATOM   9022  H1  TIP3W5261      13.587  29.312   5.532  1.00  0.00      WT1  H
+ATOM   9023  H2  TIP3W5261      14.143  29.760   6.920  1.00  0.00      WT1  H
+ATOM   9024  OH2 TIP3W5262      12.646  28.164   8.519  1.00  0.00      WT1  O
+ATOM   9025  H1  TIP3W5262      13.241  27.417   8.296  1.00  0.00      WT1  H
+ATOM   9026  H2  TIP3W5262      12.611  28.055   9.500  1.00  0.00      WT1  H
+ATOM   9027  OH2 TIP3W5263      17.735  16.750  11.048  1.00  0.00      WT1  O
+ATOM   9028  H1  TIP3W5263      16.801  17.066  10.883  1.00  0.00      WT1  H
+ATOM   9029  H2  TIP3W5263      18.025  16.563  10.134  1.00  0.00      WT1  H
+ATOM   9030  OH2 TIP3W5267       3.006 -26.807  15.204  1.00  0.00      WT1  O
+ATOM   9031  H1  TIP3W5267       3.968 -26.795  15.428  1.00  0.00      WT1  H
+ATOM   9032  H2  TIP3W5267       3.025 -27.321  14.339  1.00  0.00      WT1  H
+ATOM   9033  OH2 TIP3W5269      16.463  25.069  21.441  1.00  0.00      WT1  O
+ATOM   9034  H1  TIP3W5269      17.156  25.232  22.118  1.00  0.00      WT1  H
+ATOM   9035  H2  TIP3W5269      16.560  25.872  20.850  1.00  0.00      WT1  H
+ATOM   9036  OH2 TIP3W5270      10.995  21.181 -20.930  1.00  0.00      WT1  O
+ATOM   9037  H1  TIP3W5270      10.781  21.603 -21.827  1.00  0.00      WT1  H
+ATOM   9038  H2  TIP3W5270      11.793  20.602 -21.203  1.00  0.00      WT1  H
+ATOM   9039  OH2 TIP3W5272      13.926 -25.045 -17.836  1.00  0.00      WT1  O
+ATOM   9040  H1  TIP3W5272      14.570 -25.183 -18.606  1.00  0.00      WT1  H
+ATOM   9041  H2  TIP3W5272      14.078 -25.761 -17.231  1.00  0.00      WT1  H
+ATOM   9042  OH2 TIP3W5274      -2.076  21.670 -11.792  1.00  0.00      WT1  O
+ATOM   9043  H1  TIP3W5274      -1.410  21.015 -11.762  1.00  0.00      WT1  H
+ATOM   9044  H2  TIP3W5274      -2.607  21.441 -12.556  1.00  0.00      WT1  H
+ATOM   9045  OH2 TIP3W5275      11.730  27.472 -19.526  1.00  0.00      WT1  O
+ATOM   9046  H1  TIP3W5275      12.508  27.453 -20.021  1.00  0.00      WT1  H
+ATOM   9047  H2  TIP3W5275      11.628  28.385 -19.169  1.00  0.00      WT1  H
+ATOM   9048  OH2 TIP3W5276       2.977  30.808   3.564  1.00  0.00      WT1  O
+ATOM   9049  H1  TIP3W5276       2.617  29.953   3.889  1.00  0.00      WT1  H
+ATOM   9050  H2  TIP3W5276       3.912  30.615   3.785  1.00  0.00      WT1  H
+ATOM   9051  OH2 TIP3W5277      -5.368  21.369 -12.230  1.00  0.00      WT1  O
+ATOM   9052  H1  TIP3W5277      -4.991  22.190 -11.795  1.00  0.00      WT1  H
+ATOM   9053  H2  TIP3W5277      -5.660  21.662 -13.115  1.00  0.00      WT1  H
+ATOM   9054  OH2 TIP3W5278      13.356  22.729 -15.930  1.00  0.00      WT1  O
+ATOM   9055  H1  TIP3W5278      13.199  23.006 -16.866  1.00  0.00      WT1  H
+ATOM   9056  H2  TIP3W5278      13.131  21.825 -15.933  1.00  0.00      WT1  H
+ATOM   9057  OH2 TIP3W5279      13.632  29.180  -1.384  1.00  0.00      WT1  O
+ATOM   9058  H1  TIP3W5279      13.825  30.058  -1.572  1.00  0.00      WT1  H
+ATOM   9059  H2  TIP3W5279      14.436  28.728  -1.649  1.00  0.00      WT1  H
+ATOM   9060  OH2 TIP3W5280       9.642  31.308  12.880  1.00  0.00      WT1  O
+ATOM   9061  H1  TIP3W5280      10.233  30.734  12.438  1.00  0.00      WT1  H
+ATOM   9062  H2  TIP3W5280       9.113  30.680  13.287  1.00  0.00      WT1  H
+ATOM   9063  OH2 TIP3W5281      11.701  31.254   4.259  1.00  0.00      WT1  O
+ATOM   9064  H1  TIP3W5281      10.776  31.160   4.668  1.00  0.00      WT1  H
+ATOM   9065  H2  TIP3W5281      12.246  30.785   4.849  1.00  0.00      WT1  H
+ATOM   9066  OH2 TIP3W5282      15.629  29.069   7.666  1.00  0.00      WT1  O
+ATOM   9067  H1  TIP3W5282      16.244  29.235   8.433  1.00  0.00      WT1  H
+ATOM   9068  H2  TIP3W5282      15.409  28.084   7.746  1.00  0.00      WT1  H
+ATOM   9069  OH2 TIP3W5287       7.349  30.351  15.251  1.00  0.00      WT1  O
+ATOM   9070  H1  TIP3W5287       7.645  29.526  14.754  1.00  0.00      WT1  H
+ATOM   9071  H2  TIP3W5287       7.787  30.193  16.122  1.00  0.00      WT1  H
+ATOM   9072  OH2 TIP3W5292      11.169  29.968 -22.271  1.00  0.00      WT1  O
+ATOM   9073  H1  TIP3W5292      11.980  29.520 -21.927  1.00  0.00      WT1  H
+ATOM   9074  H2  TIP3W5292      11.409  30.917 -22.291  1.00  0.00      WT1  H
+ATOM   9075  OH2 TIP3W5294      -3.378  22.538  -1.011  1.00  0.00      WT1  O
+ATOM   9076  H1  TIP3W5294      -3.292  23.257  -1.637  1.00  0.00      WT1  H
+ATOM   9077  H2  TIP3W5294      -4.334  22.520  -0.836  1.00  0.00      WT1  H
+ATOM   9078  OH2 TIP3W5295      21.531  30.915 -11.122  1.00  0.00      WT1  O
+ATOM   9079  H1  TIP3W5295      20.799  31.391 -10.706  1.00  0.00      WT1  H
+ATOM   9080  H2  TIP3W5295      21.915  31.515 -11.821  1.00  0.00      WT1  H
+ATOM   9081  OH2 TIP3W5299      13.344  24.738   5.161  1.00  0.00      WT1  O
+ATOM   9082  H1  TIP3W5299      12.749  25.474   5.411  1.00  0.00      WT1  H
+ATOM   9083  H2  TIP3W5299      14.183  25.219   5.120  1.00  0.00      WT1  H
+ATOM   9084  OH2 TIP3W5300       6.129  28.501  -1.920  1.00  0.00      WT1  O
+ATOM   9085  H1  TIP3W5300       7.091  28.667  -1.947  1.00  0.00      WT1  H
+ATOM   9086  H2  TIP3W5300       6.055  27.981  -1.073  1.00  0.00      WT1  H
+ATOM   9087  OH2 TIP3W5302      13.647 -25.597   4.498  1.00  0.00      WT1  O
+ATOM   9088  H1  TIP3W5302      14.202 -25.493   3.758  1.00  0.00      WT1  H
+ATOM   9089  H2  TIP3W5302      13.002 -24.852   4.373  1.00  0.00      WT1  H
+ATOM   9090  OH2 TIP3W5303      19.201  30.541  11.217  1.00  0.00      WT1  O
+ATOM   9091  H1  TIP3W5303      18.460  31.196  11.402  1.00  0.00      WT1  H
+ATOM   9092  H2  TIP3W5303      19.842  31.209  10.885  1.00  0.00      WT1  H
+ATOM   9093  OH2 TIP3W5307       2.174  20.306  11.105  1.00  0.00      WT1  O
+ATOM   9094  H1  TIP3W5307       1.653  19.471  11.095  1.00  0.00      WT1  H
+ATOM   9095  H2  TIP3W5307       2.351  20.497  12.061  1.00  0.00      WT1  H
+ATOM   9096  OH2 TIP3W5315       2.145  28.981 -16.469  1.00  0.00      WT1  O
+ATOM   9097  H1  TIP3W5315       1.621  28.886 -15.658  1.00  0.00      WT1  H
+ATOM   9098  H2  TIP3W5315       2.243  28.070 -16.874  1.00  0.00      WT1  H
+ATOM   9099  OH2 TIP3W5317      11.713 -25.336 -21.236  1.00  0.00      WT1  O
+ATOM   9100  H1  TIP3W5317      11.188 -25.886 -20.709  1.00  0.00      WT1  H
+ATOM   9101  H2  TIP3W5317      11.212 -24.552 -21.478  1.00  0.00      WT1  H
+ATOM   9102  OH2 TIP3W5318      14.088 -22.476  -4.958  1.00  0.00      WT1  O
+ATOM   9103  H1  TIP3W5318      13.552 -23.311  -5.000  1.00  0.00      WT1  H
+ATOM   9104  H2  TIP3W5318      13.768 -21.904  -5.712  1.00  0.00      WT1  H
+ATOM   9105  OH2 TIP3W5319      10.917 -31.242 -18.871  1.00  0.00      WT1  O
+ATOM   9106  H1  TIP3W5319      10.104 -31.692 -19.145  1.00  0.00      WT1  H
+ATOM   9107  H2  TIP3W5319      11.419 -31.426 -19.681  1.00  0.00      WT1  H
+ATOM   9108  OH2 TIP3W5320      -5.311 -22.397  -4.497  1.00  0.00      WT1  O
+ATOM   9109  H1  TIP3W5320      -4.692 -22.823  -5.100  1.00  0.00      WT1  H
+ATOM   9110  H2  TIP3W5320      -6.094 -22.935  -4.534  1.00  0.00      WT1  H
+ATOM   9111  OH2 TIP3W5321      12.426  22.952   1.188  1.00  0.00      WT1  O
+ATOM   9112  H1  TIP3W5321      12.425  22.700   2.137  1.00  0.00      WT1  H
+ATOM   9113  H2  TIP3W5321      12.819  23.872   1.227  1.00  0.00      WT1  H
+ATOM   9114  OH2 TIP3W5323       6.070 -26.287   1.402  1.00  0.00      WT1  O
+ATOM   9115  H1  TIP3W5323       6.936 -26.226   1.009  1.00  0.00      WT1  H
+ATOM   9116  H2  TIP3W5323       6.265 -26.592   2.299  1.00  0.00      WT1  H
+ATOM   9117  OH2 TIP3W5324       9.834  26.772  22.760  1.00  0.00      WT1  O
+ATOM   9118  H1  TIP3W5324       9.986  26.956  21.841  1.00  0.00      WT1  H
+ATOM   9119  H2  TIP3W5324      10.146  27.625  23.095  1.00  0.00      WT1  H
+ATOM   9120  OH2 TIP3W5325      20.675 -26.785  12.652  1.00  0.00      WT1  O
+ATOM   9121  H1  TIP3W5325      20.842 -25.958  13.116  1.00  0.00      WT1  H
+ATOM   9122  H2  TIP3W5325      21.595 -27.096  12.509  1.00  0.00      WT1  H
+ATOM   9123  OH2 TIP3W5326       6.659  31.724  12.064  1.00  0.00      WT1  O
+ATOM   9124  H1  TIP3W5326       6.177  31.949  12.883  1.00  0.00      WT1  H
+ATOM   9125  H2  TIP3W5326       7.519  31.497  12.400  1.00  0.00      WT1  H
+ATOM   9126  OH2 TIP3W5327      20.049 -31.640  13.938  1.00  0.00      WT1  O
+ATOM   9127  H1  TIP3W5327      20.810 -31.425  14.480  1.00  0.00      WT1  H
+ATOM   9128  H2  TIP3W5327      20.448 -32.228  13.221  1.00  0.00      WT1  H
+ATOM   9129  OH2 TIP3W5329      20.567  24.365  10.225  1.00  0.00      WT1  O
+ATOM   9130  H1  TIP3W5329      21.487  24.749  10.457  1.00  0.00      WT1  H
+ATOM   9131  H2  TIP3W5329      20.339  25.028   9.556  1.00  0.00      WT1  H
+ATOM   9132  OH2 TIP3W5330      12.839  25.276  12.154  1.00  0.00      WT1  O
+ATOM   9133  H1  TIP3W5330      12.603  26.154  11.773  1.00  0.00      WT1  H
+ATOM   9134  H2  TIP3W5330      12.426  24.740  11.462  1.00  0.00      WT1  H
+ATOM   9135  OH2 TIP3W5335      22.190  29.667 -19.875  1.00  0.00      WT1  O
+ATOM   9136  H1  TIP3W5335      21.585  29.488 -19.129  1.00  0.00      WT1  H
+ATOM   9137  H2  TIP3W5335      22.257  28.742 -20.297  1.00  0.00      WT1  H
+ATOM   9138  OH2 TIP3W5336      20.191  28.828 -12.150  1.00  0.00      WT1  O
+ATOM   9139  H1  TIP3W5336      20.711  29.571 -11.785  1.00  0.00      WT1  H
+ATOM   9140  H2  TIP3W5336      20.880  28.192 -12.440  1.00  0.00      WT1  H
+ATOM   9141  OH2 TIP3W5337      13.820  25.772   0.722  1.00  0.00      WT1  O
+ATOM   9142  H1  TIP3W5337      13.660  25.885  -0.208  1.00  0.00      WT1  H
+ATOM   9143  H2  TIP3W5337      14.725  25.417   0.730  1.00  0.00      WT1  H
+ATOM   9144  OH2 TIP3W5339       5.817  29.218 -14.191  1.00  0.00      WT1  O
+ATOM   9145  H1  TIP3W5339       5.572  28.390 -14.625  1.00  0.00      WT1  H
+ATOM   9146  H2  TIP3W5339       5.458  29.073 -13.277  1.00  0.00      WT1  H
+ATOM   9147  OH2 TIP3W5340      15.023  27.256  -8.075  1.00  0.00      WT1  O
+ATOM   9148  H1  TIP3W5340      15.954  27.387  -8.085  1.00  0.00      WT1  H
+ATOM   9149  H2  TIP3W5340      14.805  27.029  -8.958  1.00  0.00      WT1  H
+ATOM   9150  OH2 TIP3W5341      -1.980 -18.455  -8.583  1.00  0.00      WT1  O
+ATOM   9151  H1  TIP3W5341      -2.013 -18.862  -7.694  1.00  0.00      WT1  H
+ATOM   9152  H2  TIP3W5341      -1.622 -19.234  -9.151  1.00  0.00      WT1  H
+ATOM   9153  OH2 TIP3W5342      -5.235  19.463   2.761  1.00  0.00      WT1  O
+ATOM   9154  H1  TIP3W5342      -6.124  19.408   2.322  1.00  0.00      WT1  H
+ATOM   9155  H2  TIP3W5342      -4.691  18.923   2.136  1.00  0.00      WT1  H
+ATOM   9156  OH2 TIP3W5343       9.812 -20.500   4.379  1.00  0.00      WT1  O
+ATOM   9157  H1  TIP3W5343       9.468 -21.271   4.925  1.00  0.00      WT1  H
+ATOM   9158  H2  TIP3W5343       9.010 -20.143   4.101  1.00  0.00      WT1  H
+ATOM   9159  OH2 TIP3W5344      16.218 -29.991  18.689  1.00  0.00      WT1  O
+ATOM   9160  H1  TIP3W5344      15.918 -30.885  18.277  1.00  0.00      WT1  H
+ATOM   9161  H2  TIP3W5344      15.995 -29.316  18.015  1.00  0.00      WT1  H
+ATOM   9162  OH2 TIP3W5347      17.858  26.738   6.956  1.00  0.00      WT1  O
+ATOM   9163  H1  TIP3W5347      18.194  25.863   7.264  1.00  0.00      WT1  H
+ATOM   9164  H2  TIP3W5347      17.745  27.231   7.812  1.00  0.00      WT1  H
+ATOM   9165  OH2 TIP3W5348      11.131 -22.216  20.254  1.00  0.00      WT1  O
+ATOM   9166  H1  TIP3W5348      11.710 -22.866  20.773  1.00  0.00      WT1  H
+ATOM   9167  H2  TIP3W5348      11.481 -22.352  19.344  1.00  0.00      WT1  H
+ATOM   9168  OH2 TIP3W5349      11.681 -31.626  19.693  1.00  0.00      WT1  O
+ATOM   9169  H1  TIP3W5349      12.569 -31.848  19.736  1.00  0.00      WT1  H
+ATOM   9170  H2  TIP3W5349      11.678 -30.730  19.319  1.00  0.00      WT1  H
+ATOM   9171  OH2 TIP3W5355       4.541 -31.998 -20.578  1.00  0.00      WT1  O
+ATOM   9172  H1  TIP3W5355       3.648 -32.175 -20.752  1.00  0.00      WT1  H
+ATOM   9173  H2  TIP3W5355       4.745 -31.165 -21.013  1.00  0.00      WT1  H
+ATOM   9174  OH2 TIP3W5358       8.788 -12.024 -17.591  1.00  0.00      WT1  O
+ATOM   9175  H1  TIP3W5358       8.020 -11.513 -17.458  1.00  0.00      WT1  H
+ATOM   9176  H2  TIP3W5358       8.432 -12.711 -18.239  1.00  0.00      WT1  H
+ATOM   9177  OH2 TIP3W5360      11.710 -23.943 -12.982  1.00  0.00      WT1  O
+ATOM   9178  H1  TIP3W5360      10.974 -24.332 -13.540  1.00  0.00      WT1  H
+ATOM   9179  H2  TIP3W5360      11.680 -24.498 -12.160  1.00  0.00      WT1  H
+ATOM   9180  OH2 TIP3W5361       3.716  28.726   7.251  1.00  0.00      WT1  O
+ATOM   9181  H1  TIP3W5361       4.285  27.977   7.077  1.00  0.00      WT1  H
+ATOM   9182  H2  TIP3W5361       4.184  29.468   6.834  1.00  0.00      WT1  H
+ATOM   9183  OH2 TIP3W5364       5.888 -10.588  -4.813  1.00  0.00      WT1  O
+ATOM   9184  H1  TIP3W5364       6.862 -10.316  -4.625  1.00  0.00      WT1  H
+ATOM   9185  H2  TIP3W5364       5.682 -11.197  -4.088  1.00  0.00      WT1  H
+ATOM   9186  OH2 TIP3W5365      11.514 -23.749   4.188  1.00  0.00      WT1  O
+ATOM   9187  H1  TIP3W5365      11.829 -22.976   3.726  1.00  0.00      WT1  H
+ATOM   9188  H2  TIP3W5365      10.808 -23.437   4.785  1.00  0.00      WT1  H
+ATOM   9189  OH2 TIP3W5366       2.161 -29.533   0.665  1.00  0.00      WT1  O
+ATOM   9190  H1  TIP3W5366       2.885 -28.919   0.402  1.00  0.00      WT1  H
+ATOM   9191  H2  TIP3W5366       2.634 -30.330   1.019  1.00  0.00      WT1  H
+ATOM   9192  OH2 TIP3W5367       8.296  24.960  18.597  1.00  0.00      WT1  O
+ATOM   9193  H1  TIP3W5367       7.739  25.745  18.659  1.00  0.00      WT1  H
+ATOM   9194  H2  TIP3W5367       8.213  24.698  17.719  1.00  0.00      WT1  H
+ATOM   9195  OH2 TIP3W5368       5.988 -23.772  18.652  1.00  0.00      WT1  O
+ATOM   9196  H1  TIP3W5368       5.756 -23.567  17.730  1.00  0.00      WT1  H
+ATOM   9197  H2  TIP3W5368       5.379 -23.236  19.172  1.00  0.00      WT1  H
+ATOM   9198  OH2 TIP3W5369       7.599 -27.721   3.412  1.00  0.00      WT1  O
+ATOM   9199  H1  TIP3W5369       7.588 -28.664   3.057  1.00  0.00      WT1  H
+ATOM   9200  H2  TIP3W5369       8.548 -27.565   3.584  1.00  0.00      WT1  H
+ATOM   9201  OH2 TIP3W5370      12.016 -12.110  14.654  1.00  0.00      WT1  O
+ATOM   9202  H1  TIP3W5370      11.454 -12.676  14.096  1.00  0.00      WT1  H
+ATOM   9203  H2  TIP3W5370      12.633 -12.801  15.075  1.00  0.00      WT1  H
+ATOM   9204  OH2 TIP3W5371       8.973 -15.569  18.416  1.00  0.00      WT1  O
+ATOM   9205  H1  TIP3W5371       9.109 -15.006  19.163  1.00  0.00      WT1  H
+ATOM   9206  H2  TIP3W5371       8.780 -16.430  18.840  1.00  0.00      WT1  H
+ATOM   9207  OH2 TIP3W5375      20.248 -17.545 -20.987  1.00  0.00      WT1  O
+ATOM   9208  H1  TIP3W5375      19.653 -17.441 -20.200  1.00  0.00      WT1  H
+ATOM   9209  H2  TIP3W5375      20.534 -18.447 -20.840  1.00  0.00      WT1  H
+ATOM   9210  OH2 TIP3W5377      21.349 -23.522 -12.355  1.00  0.00      WT1  O
+ATOM   9211  H1  TIP3W5377      20.790 -22.744 -12.603  1.00  0.00      WT1  H
+ATOM   9212  H2  TIP3W5377      21.648 -23.890 -13.143  1.00  0.00      WT1  H
+ATOM   9213  OH2 TIP3W5378       6.651 -20.068 -12.493  1.00  0.00      WT1  O
+ATOM   9214  H1  TIP3W5378       6.845 -19.134 -12.516  1.00  0.00      WT1  H
+ATOM   9215  H2  TIP3W5378       7.517 -20.459 -12.313  1.00  0.00      WT1  H
+ATOM   9216  OH2 TIP3W5380      16.457 -11.927 -19.100  1.00  0.00      WT1  O
+ATOM   9217  H1  TIP3W5380      16.761 -12.835 -19.037  1.00  0.00      WT1  H
+ATOM   9218  H2  TIP3W5380      17.177 -11.539 -19.533  1.00  0.00      WT1  H
+ATOM   9219  OH2 TIP3W5381      10.118  -1.834 -22.002  1.00  0.00      WT1  O
+ATOM   9220  H1  TIP3W5381       9.555  -2.033 -22.782  1.00  0.00      WT1  H
+ATOM   9221  H2  TIP3W5381       9.708  -0.944 -21.689  1.00  0.00      WT1  H
+ATOM   9222  OH2 TIP3W5382      17.528 -25.026  -6.379  1.00  0.00      WT1  O
+ATOM   9223  H1  TIP3W5382      16.613 -25.117  -5.979  1.00  0.00      WT1  H
+ATOM   9224  H2  TIP3W5382      17.967 -25.907  -6.248  1.00  0.00      WT1  H
+ATOM   9225  OH2 TIP3W5383      21.426 -13.666 -13.669  1.00  0.00      WT1  O
+ATOM   9226  H1  TIP3W5383      21.179 -12.716 -13.783  1.00  0.00      WT1  H
+ATOM   9227  H2  TIP3W5383      20.965 -14.129 -14.393  1.00  0.00      WT1  H
+ATOM   9228  OH2 TIP3W5384      12.989 -24.078  -7.254  1.00  0.00      WT1  O
+ATOM   9229  H1  TIP3W5384      12.402 -24.557  -7.824  1.00  0.00      WT1  H
+ATOM   9230  H2  TIP3W5384      12.750 -23.169  -7.330  1.00  0.00      WT1  H
+ATOM   9231  OH2 TIP3W5385       1.210 -18.089  -7.538  1.00  0.00      WT1  O
+ATOM   9232  H1  TIP3W5385       2.075 -18.374  -7.912  1.00  0.00      WT1  H
+ATOM   9233  H2  TIP3W5385       0.731 -18.912  -7.398  1.00  0.00      WT1  H
+ATOM   9234  OH2 TIP3W5389      19.043 -10.326  17.852  1.00  0.00      WT1  O
+ATOM   9235  H1  TIP3W5389      19.658 -10.470  18.615  1.00  0.00      WT1  H
+ATOM   9236  H2  TIP3W5389      19.446  -9.639  17.285  1.00  0.00      WT1  H
+ATOM   9237  OH2 TIP3W5392       5.788 -16.502  20.135  1.00  0.00      WT1  O
+ATOM   9238  H1  TIP3W5392       6.118 -16.761  19.289  1.00  0.00      WT1  H
+ATOM   9239  H2  TIP3W5392       4.873 -16.560  19.873  1.00  0.00      WT1  H
+ATOM   9240  OH2 TIP3W5393       1.525 -10.407 -16.768  1.00  0.00      WT1  O
+ATOM   9241  H1  TIP3W5393       1.246  -9.771 -16.102  1.00  0.00      WT1  H
+ATOM   9242  H2  TIP3W5393       1.293  -9.979 -17.661  1.00  0.00      WT1  H
+ATOM   9243  OH2 TIP3W5396      10.599 -21.532 -17.699  1.00  0.00      WT1  O
+ATOM   9244  H1  TIP3W5396       9.982 -20.982 -17.158  1.00  0.00      WT1  H
+ATOM   9245  H2  TIP3W5396       9.952 -21.818 -18.421  1.00  0.00      WT1  H
+ATOM   9246  OH2 TIP3W5400      12.010 -14.883  -6.636  1.00  0.00      WT1  O
+ATOM   9247  H1  TIP3W5400      11.623 -14.129  -6.227  1.00  0.00      WT1  H
+ATOM   9248  H2  TIP3W5400      12.245 -14.627  -7.557  1.00  0.00      WT1  H
+ATOM   9249  OH2 TIP3W5401       9.358  -9.962   3.982  1.00  0.00      WT1  O
+ATOM   9250  H1  TIP3W5401       9.152  -9.024   3.811  1.00  0.00      WT1  H
+ATOM   9251  H2  TIP3W5401       8.980 -10.469   3.241  1.00  0.00      WT1  H
+ATOM   9252  OH2 TIP3W5403       5.781 -23.434   2.993  1.00  0.00      WT1  O
+ATOM   9253  H1  TIP3W5403       6.132 -22.538   2.904  1.00  0.00      WT1  H
+ATOM   9254  H2  TIP3W5403       5.976 -23.897   2.152  1.00  0.00      WT1  H
+ATOM   9255  OH2 TIP3W5404       4.104 -19.260 -13.317  1.00  0.00      WT1  O
+ATOM   9256  H1  TIP3W5404       4.897 -19.829 -13.066  1.00  0.00      WT1  H
+ATOM   9257  H2  TIP3W5404       3.860 -18.876 -12.375  1.00  0.00      WT1  H
+ATOM   9258  OH2 TIP3W5406       8.803 -29.260  11.420  1.00  0.00      WT1  O
+ATOM   9259  H1  TIP3W5406       9.103 -28.904  12.312  1.00  0.00      WT1  H
+ATOM   9260  H2  TIP3W5406       9.000 -28.532  10.772  1.00  0.00      WT1  H
+ATOM   9261  OH2 TIP3W5408      16.117  -6.820   7.469  1.00  0.00      WT1  O
+ATOM   9262  H1  TIP3W5408      16.257  -6.045   8.142  1.00  0.00      WT1  H
+ATOM   9263  H2  TIP3W5408      16.512  -7.638   7.876  1.00  0.00      WT1  H
+ATOM   9264  OH2 TIP3W5409       4.848  -7.395   9.382  1.00  0.00      WT1  O
+ATOM   9265  H1  TIP3W5409       4.570  -6.925  10.195  1.00  0.00      WT1  H
+ATOM   9266  H2  TIP3W5409       5.355  -6.702   8.897  1.00  0.00      WT1  H
+ATOM   9267  OH2 TIP3W5410      11.506 -23.314  13.986  1.00  0.00      WT1  O
+ATOM   9268  H1  TIP3W5410      11.043 -23.190  13.189  1.00  0.00      WT1  H
+ATOM   9269  H2  TIP3W5410      12.320 -22.815  13.875  1.00  0.00      WT1  H
+ATOM   9270  OH2 TIP3W5411       8.853 -32.271  18.502  1.00  0.00      WT1  O
+ATOM   9271  H1  TIP3W5411       8.907 -31.393  18.058  1.00  0.00      WT1  H
+ATOM   9272  H2  TIP3W5411       9.221 -32.095  19.408  1.00  0.00      WT1  H
+ATOM   9273  OH2 TIP3W5412      18.996 -29.785  16.831  1.00  0.00      WT1  O
+ATOM   9274  H1  TIP3W5412      19.338 -29.530  15.939  1.00  0.00      WT1  H
+ATOM   9275  H2  TIP3W5412      19.706 -30.372  17.147  1.00  0.00      WT1  H
+ATOM   9276  OH2 TIP3W5418       4.392  -7.659 -18.423  1.00  0.00      WT1  O
+ATOM   9277  H1  TIP3W5418       5.166  -7.075 -18.211  1.00  0.00      WT1  H
+ATOM   9278  H2  TIP3W5418       4.012  -7.216 -19.149  1.00  0.00      WT1  H
+ATOM   9279  OH2 TIP3W5419      21.964  -7.535 -16.499  1.00  0.00      WT1  O
+ATOM   9280  H1  TIP3W5419      20.986  -7.728 -16.590  1.00  0.00      WT1  H
+ATOM   9281  H2  TIP3W5419      22.067  -6.685 -16.933  1.00  0.00      WT1  H
+ATOM   9282  OH2 TIP3W5421     -21.794  -4.156  -6.171  1.00  0.00      WT1  O
+ATOM   9283  H1  TIP3W5421     -21.619  -3.596  -7.002  1.00  0.00      WT1  H
+ATOM   9284  H2  TIP3W5421     -22.264  -4.873  -6.533  1.00  0.00      WT1  H
+ATOM   9285  OH2 TIP3W5423      14.197  -6.826   5.453  1.00  0.00      WT1  O
+ATOM   9286  H1  TIP3W5423      14.568  -6.289   4.748  1.00  0.00      WT1  H
+ATOM   9287  H2  TIP3W5423      14.865  -6.681   6.157  1.00  0.00      WT1  H
+ATOM   9288  OH2 TIP3W5424      16.223 -10.099   1.286  1.00  0.00      WT1  O
+ATOM   9289  H1  TIP3W5424      16.306  -9.240   1.783  1.00  0.00      WT1  H
+ATOM   9290  H2  TIP3W5424      15.283 -10.390   1.603  1.00  0.00      WT1  H
+ATOM   9291  OH2 TIP3W5425      19.132 -19.743   7.155  1.00  0.00      WT1  O
+ATOM   9292  H1  TIP3W5425      18.545 -20.422   6.861  1.00  0.00      WT1  H
+ATOM   9293  H2  TIP3W5425      19.864 -20.200   7.615  1.00  0.00      WT1  H
+ATOM   9294  OH2 TIP3W5426      17.714 -15.870 -15.368  1.00  0.00      WT1  O
+ATOM   9295  H1  TIP3W5426      18.716 -15.864 -15.530  1.00  0.00      WT1  H
+ATOM   9296  H2  TIP3W5426      17.358 -16.727 -15.597  1.00  0.00      WT1  H
+ATOM   9297  OH2 TIP3W5427      19.601 -11.115   3.325  1.00  0.00      WT1  O
+ATOM   9298  H1  TIP3W5427      19.621 -12.088   3.443  1.00  0.00      WT1  H
+ATOM   9299  H2  TIP3W5427      19.051 -10.845   4.039  1.00  0.00      WT1  H
+ATOM   9300  OH2 TIP3W5428      16.900 -19.051  14.827  1.00  0.00      WT1  O
+ATOM   9301  H1  TIP3W5428      17.250 -18.176  15.021  1.00  0.00      WT1  H
+ATOM   9302  H2  TIP3W5428      17.723 -19.484  14.759  1.00  0.00      WT1  H
+ATOM   9303  OH2 TIP3W5429      11.876 -16.434  11.257  1.00  0.00      WT1  O
+ATOM   9304  H1  TIP3W5429      12.562 -15.808  11.340  1.00  0.00      WT1  H
+ATOM   9305  H2  TIP3W5429      11.894 -16.802  12.130  1.00  0.00      WT1  H
+ATOM   9306  OH2 TIP3W5430       9.314 -16.196  -6.393  1.00  0.00      WT1  O
+ATOM   9307  H1  TIP3W5430       9.995 -15.684  -6.802  1.00  0.00      WT1  H
+ATOM   9308  H2  TIP3W5430       8.478 -15.684  -6.532  1.00  0.00      WT1  H
+ATOM   9309  OH2 TIP3W5431      20.421 -24.429  -0.115  1.00  0.00      WT1  O
+ATOM   9310  H1  TIP3W5431      19.543 -24.942  -0.004  1.00  0.00      WT1  H
+ATOM   9311  H2  TIP3W5431      20.830 -24.928  -0.838  1.00  0.00      WT1  H
+ATOM   9312  OH2 TIP3W5433      20.723  27.055  18.933  1.00  0.00      WT1  O
+ATOM   9313  H1  TIP3W5433      20.397  26.258  18.477  1.00  0.00      WT1  H
+ATOM   9314  H2  TIP3W5433      20.055  27.210  19.672  1.00  0.00      WT1  H
+ATOM   9315  OH2 TIP3W5434      18.086 -13.630 -22.275  1.00  0.00      WT1  O
+ATOM   9316  H1  TIP3W5434      17.718 -13.611 -23.138  1.00  0.00      WT1  H
+ATOM   9317  H2  TIP3W5434      18.083 -12.732 -21.935  1.00  0.00      WT1  H
+ATOM   9318  OH2 TIP3W5440      11.899 -13.053 -15.356  1.00  0.00      WT1  O
+ATOM   9319  H1  TIP3W5440      12.749 -13.538 -15.154  1.00  0.00      WT1  H
+ATOM   9320  H2  TIP3W5440      12.227 -12.232 -15.778  1.00  0.00      WT1  H
+ATOM   9321  OH2 TIP3W5443      10.023 -21.665  -6.818  1.00  0.00      WT1  O
+ATOM   9322  H1  TIP3W5443       9.205 -21.218  -7.019  1.00  0.00      WT1  H
+ATOM   9323  H2  TIP3W5443       9.651 -22.343  -6.175  1.00  0.00      WT1  H
+ATOM   9324  OH2 TIP3W5444       8.514  -8.632 -13.737  1.00  0.00      WT1  O
+ATOM   9325  H1  TIP3W5444       7.830  -7.966 -13.975  1.00  0.00      WT1  H
+ATOM   9326  H2  TIP3W5444       8.347  -8.792 -12.827  1.00  0.00      WT1  H
+ATOM   9327  OH2 TIP3W5445       8.624  -0.067 -12.293  1.00  0.00      WT1  O
+ATOM   9328  H1  TIP3W5445       9.146  -0.874 -12.654  1.00  0.00      WT1  H
+ATOM   9329  H2  TIP3W5445       8.595   0.458 -13.095  1.00  0.00      WT1  H
+ATOM   9330  OH2 TIP3W5446      16.976 -17.386 -10.128  1.00  0.00      WT1  O
+ATOM   9331  H1  TIP3W5446      16.839 -16.947  -9.269  1.00  0.00      WT1  H
+ATOM   9332  H2  TIP3W5446      17.885 -17.095 -10.335  1.00  0.00      WT1  H
+ATOM   9333  OH2 TIP3W5448      11.869 -11.675   7.427  1.00  0.00      WT1  O
+ATOM   9334  H1  TIP3W5448      12.168 -12.334   8.063  1.00  0.00      WT1  H
+ATOM   9335  H2  TIP3W5448      11.900 -12.204   6.553  1.00  0.00      WT1  H
+ATOM   9336  OH2 TIP3W5451      19.066 -10.986  14.088  1.00  0.00      WT1  O
+ATOM   9337  H1  TIP3W5451      18.721 -11.778  14.573  1.00  0.00      WT1  H
+ATOM   9338  H2  TIP3W5451      18.237 -10.392  14.129  1.00  0.00      WT1  H
+ATOM   9339  OH2 TIP3W5452      21.412  -9.457  13.614  1.00  0.00      WT1  O
+ATOM   9340  H1  TIP3W5452      20.745 -10.072  13.655  1.00  0.00      WT1  H
+ATOM   9341  H2  TIP3W5452      22.133 -10.031  13.304  1.00  0.00      WT1  H
+ATOM   9342  OH2 TIP3W5453      10.543  -6.299  22.329  1.00  0.00      WT1  O
+ATOM   9343  H1  TIP3W5453      10.712  -7.255  22.417  1.00  0.00      WT1  H
+ATOM   9344  H2  TIP3W5453       9.803  -6.293  21.703  1.00  0.00      WT1  H
+ATOM   9345  OH2 TIP3W5454      12.226 -20.980  10.305  1.00  0.00      WT1  O
+ATOM   9346  H1  TIP3W5454      12.966 -20.500   9.957  1.00  0.00      WT1  H
+ATOM   9347  H2  TIP3W5454      12.365 -20.872  11.261  1.00  0.00      WT1  H
+ATOM   9348  OH2 TIP3W5455       6.421  -8.151  13.453  1.00  0.00      WT1  O
+ATOM   9349  H1  TIP3W5455       6.290  -8.848  14.177  1.00  0.00      WT1  H
+ATOM   9350  H2  TIP3W5455       7.275  -7.757  13.741  1.00  0.00      WT1  H
+ATOM   9351  OH2 TIP3W5456       9.642  -1.780  10.408  1.00  0.00      WT1  O
+ATOM   9352  H1  TIP3W5456      10.086  -0.985  10.705  1.00  0.00      WT1  H
+ATOM   9353  H2  TIP3W5456      10.078  -2.524  10.830  1.00  0.00      WT1  H
+ATOM   9354  OH2 TIP3W5461      20.352 -14.947 -16.154  1.00  0.00      WT1  O
+ATOM   9355  H1  TIP3W5461      20.857 -15.581 -16.641  1.00  0.00      WT1  H
+ATOM   9356  H2  TIP3W5461      20.346 -14.263 -16.782  1.00  0.00      WT1  H
+ATOM   9357  OH2 TIP3W5462       6.775  -6.292 -17.883  1.00  0.00      WT1  O
+ATOM   9358  H1  TIP3W5462       7.602  -6.852 -17.751  1.00  0.00      WT1  H
+ATOM   9359  H2  TIP3W5462       7.004  -5.425 -17.418  1.00  0.00      WT1  H
+ATOM   9360  OH2 TIP3W5463       2.394  -5.831 -11.848  1.00  0.00      WT1  O
+ATOM   9361  H1  TIP3W5463       2.684  -6.321 -11.027  1.00  0.00      WT1  H
+ATOM   9362  H2  TIP3W5463       1.461  -6.127 -11.972  1.00  0.00      WT1  H
+ATOM   9363  OH2 TIP3W5465      20.258  -3.163   3.719  1.00  0.00      WT1  O
+ATOM   9364  H1  TIP3W5465      20.598  -3.991   3.479  1.00  0.00      WT1  H
+ATOM   9365  H2  TIP3W5465      20.308  -2.690   2.842  1.00  0.00      WT1  H
+ATOM   9366  OH2 TIP3W5466      10.139 -15.459 -15.211  1.00  0.00      WT1  O
+ATOM   9367  H1  TIP3W5466      10.858 -16.105 -15.240  1.00  0.00      WT1  H
+ATOM   9368  H2  TIP3W5466      10.626 -14.599 -15.328  1.00  0.00      WT1  H
+ATOM   9369  OH2 TIP3W5468      14.507  -0.959   0.511  1.00  0.00      WT1  O
+ATOM   9370  H1  TIP3W5468      15.257  -0.933   1.100  1.00  0.00      WT1  H
+ATOM   9371  H2  TIP3W5468      14.530  -0.119   0.036  1.00  0.00      WT1  H
+ATOM   9372  OH2 TIP3W5470       2.891 -11.347   9.316  1.00  0.00      WT1  O
+ATOM   9373  H1  TIP3W5470       2.994 -11.519  10.253  1.00  0.00      WT1  H
+ATOM   9374  H2  TIP3W5470       2.811 -10.417   9.160  1.00  0.00      WT1  H
+ATOM   9375  OH2 TIP3W5472      -0.814 -11.686  10.102  1.00  0.00      WT1  O
+ATOM   9376  H1  TIP3W5472      -1.729 -11.535  10.099  1.00  0.00      WT1  H
+ATOM   9377  H2  TIP3W5472      -0.475 -10.844   9.709  1.00  0.00      WT1  H
+ATOM   9378  OH2 TIP3W5473       7.564 -14.757  10.917  1.00  0.00      WT1  O
+ATOM   9379  H1  TIP3W5473       7.912 -14.643  11.775  1.00  0.00      WT1  H
+ATOM   9380  H2  TIP3W5473       6.857 -14.049  10.903  1.00  0.00      WT1  H
+ATOM   9381  OH2 TIP3W5484       8.635 -12.920  -4.466  1.00  0.00      WT1  O
+ATOM   9382  H1  TIP3W5484       8.009 -13.331  -3.892  1.00  0.00      WT1  H
+ATOM   9383  H2  TIP3W5484       9.413 -13.365  -4.219  1.00  0.00      WT1  H
+ATOM   9384  OH2 TIP3W5487      17.753 -19.910  -8.823  1.00  0.00      WT1  O
+ATOM   9385  H1  TIP3W5487      17.669 -19.048  -9.255  1.00  0.00      WT1  H
+ATOM   9386  H2  TIP3W5487      16.851 -20.245  -8.922  1.00  0.00      WT1  H
+ATOM   9387  OH2 TIP3W5488      21.551   6.305  -7.235  1.00  0.00      WT1  O
+ATOM   9388  H1  TIP3W5488      21.997   6.421  -8.089  1.00  0.00      WT1  H
+ATOM   9389  H2  TIP3W5488      21.715   7.184  -6.771  1.00  0.00      WT1  H
+ATOM   9390  OH2 TIP3W5489       9.296  -1.451   1.971  1.00  0.00      WT1  O
+ATOM   9391  H1  TIP3W5489       8.415  -1.361   2.271  1.00  0.00      WT1  H
+ATOM   9392  H2  TIP3W5489       9.190  -2.122   1.261  1.00  0.00      WT1  H
+ATOM   9393  OH2 TIP3W5490      10.761  -6.365   8.976  1.00  0.00      WT1  O
+ATOM   9394  H1  TIP3W5490      10.524  -5.604   8.415  1.00  0.00      WT1  H
+ATOM   9395  H2  TIP3W5490      10.009  -6.905   8.934  1.00  0.00      WT1  H
+ATOM   9396  OH2 TIP3W5493      13.591  -8.071  20.833  1.00  0.00      WT1  O
+ATOM   9397  H1  TIP3W5493      12.790  -8.145  20.295  1.00  0.00      WT1  H
+ATOM   9398  H2  TIP3W5493      13.685  -9.018  21.043  1.00  0.00      WT1  H
+ATOM   9399  OH2 TIP3W5497      17.797  -5.198   2.001  1.00  0.00      WT1  O
+ATOM   9400  H1  TIP3W5497      18.429  -5.856   1.743  1.00  0.00      WT1  H
+ATOM   9401  H2  TIP3W5497      17.784  -4.627   1.238  1.00  0.00      WT1  H
+ATOM   9402  OH2 TIP3W5501      16.210   1.406  19.945  1.00  0.00      WT1  O
+ATOM   9403  H1  TIP3W5501      15.328   1.469  20.238  1.00  0.00      WT1  H
+ATOM   9404  H2  TIP3W5501      16.441   0.473  20.194  1.00  0.00      WT1  H
+ATOM   9405  OH2 TIP3W5504      19.806  -8.328  -4.981  1.00  0.00      WT1  O
+ATOM   9406  H1  TIP3W5504      19.754  -7.371  -4.901  1.00  0.00      WT1  H
+ATOM   9407  H2  TIP3W5504      20.304  -8.487  -5.825  1.00  0.00      WT1  H
+ATOM   9408  OH2 TIP3W5505       9.795  -3.126  -6.363  1.00  0.00      WT1  O
+ATOM   9409  H1  TIP3W5505       8.931  -3.604  -6.382  1.00  0.00      WT1  H
+ATOM   9410  H2  TIP3W5505      10.124  -3.253  -7.232  1.00  0.00      WT1  H
+ATOM   9411  OH2 TIP3W5507      18.944   9.959 -12.156  1.00  0.00      WT1  O
+ATOM   9412  H1  TIP3W5507      18.516  10.690 -11.582  1.00  0.00      WT1  H
+ATOM   9413  H2  TIP3W5507      18.175   9.571 -12.567  1.00  0.00      WT1  H
+ATOM   9414  OH2 TIP3W5508       9.900   4.128  10.078  1.00  0.00      WT1  O
+ATOM   9415  H1  TIP3W5508      10.623   3.922  10.677  1.00  0.00      WT1  H
+ATOM   9416  H2  TIP3W5508      10.183   3.776   9.231  1.00  0.00      WT1  H
+ATOM   9417  OH2 TIP3W5509       9.961  14.306   1.648  1.00  0.00      WT1  O
+ATOM   9418  H1  TIP3W5509      10.522  14.666   0.925  1.00  0.00      WT1  H
+ATOM   9419  H2  TIP3W5509       9.206  14.950   1.735  1.00  0.00      WT1  H
+ATOM   9420  OH2 TIP3W5510      17.652  12.102 -10.831  1.00  0.00      WT1  O
+ATOM   9421  H1  TIP3W5510      17.439  12.455 -11.766  1.00  0.00      WT1  H
+ATOM   9422  H2  TIP3W5510      18.206  12.839 -10.447  1.00  0.00      WT1  H
+ATOM   9423  OH2 TIP3W5511      11.783 -19.756  15.670  1.00  0.00      WT1  O
+ATOM   9424  H1  TIP3W5511      10.839 -19.960  15.554  1.00  0.00      WT1  H
+ATOM   9425  H2  TIP3W5511      11.857 -19.854  16.620  1.00  0.00      WT1  H
+ATOM   9426  OH2 TIP3W5514      12.364  -8.613   8.232  1.00  0.00      WT1  O
+ATOM   9427  H1  TIP3W5514      12.212  -7.642   8.307  1.00  0.00      WT1  H
+ATOM   9428  H2  TIP3W5514      11.813  -8.994   8.846  1.00  0.00      WT1  H
+ATOM   9429  OH2 TIP3W5520      19.882  -2.470  18.058  1.00  0.00      WT1  O
+ATOM   9430  H1  TIP3W5520      19.282  -2.255  17.356  1.00  0.00      WT1  H
+ATOM   9431  H2  TIP3W5520      19.267  -2.714  18.794  1.00  0.00      WT1  H
+ATOM   9432  OH2 TIP3W5522      16.450   2.207 -21.193  1.00  0.00      WT1  O
+ATOM   9433  H1  TIP3W5522      17.143   1.521 -21.211  1.00  0.00      WT1  H
+ATOM   9434  H2  TIP3W5522      16.888   2.990 -20.820  1.00  0.00      WT1  H
+ATOM   9435  OH2 TIP3W5528       8.549 -10.178  -4.515  1.00  0.00      WT1  O
+ATOM   9436  H1  TIP3W5528       8.692 -11.054  -4.961  1.00  0.00      WT1  H
+ATOM   9437  H2  TIP3W5528       9.425  -9.808  -4.549  1.00  0.00      WT1  H
+ATOM   9438  OH2 TIP3W5530       9.584   6.632  -2.038  1.00  0.00      WT1  O
+ATOM   9439  H1  TIP3W5530      10.113   5.802  -2.207  1.00  0.00      WT1  H
+ATOM   9440  H2  TIP3W5530       9.437   6.939  -2.952  1.00  0.00      WT1  H
+ATOM   9441  OH2 TIP3W5531      13.276   2.108   1.883  1.00  0.00      WT1  O
+ATOM   9442  H1  TIP3W5531      13.579   2.098   0.908  1.00  0.00      WT1  H
+ATOM   9443  H2  TIP3W5531      12.445   1.684   1.817  1.00  0.00      WT1  H
+ATOM   9444  OH2 TIP3W5532      20.286  10.554   4.886  1.00  0.00      WT1  O
+ATOM   9445  H1  TIP3W5532      19.948   9.722   5.198  1.00  0.00      WT1  H
+ATOM   9446  H2  TIP3W5532      19.801  10.768   4.038  1.00  0.00      WT1  H
+ATOM   9447  OH2 TIP3W5535      20.777   2.867   0.720  1.00  0.00      WT1  O
+ATOM   9448  H1  TIP3W5535      21.062   2.237   0.061  1.00  0.00      WT1  H
+ATOM   9449  H2  TIP3W5535      20.777   2.359   1.546  1.00  0.00      WT1  H
+ATOM   9450  OH2 TIP3W5537      11.953  -1.896   6.231  1.00  0.00      WT1  O
+ATOM   9451  H1  TIP3W5537      12.239  -2.352   7.037  1.00  0.00      WT1  H
+ATOM   9452  H2  TIP3W5537      12.716  -1.281   6.077  1.00  0.00      WT1  H
+ATOM   9453  OH2 TIP3W5539      15.913  10.071  22.624  1.00  0.00      WT1  O
+ATOM   9454  H1  TIP3W5539      16.529   9.479  22.996  1.00  0.00      WT1  H
+ATOM   9455  H2  TIP3W5539      16.429  10.929  22.631  1.00  0.00      WT1  H
+ATOM   9456  OH2 TIP3W5545       7.249   3.191 -16.833  1.00  0.00      WT1  O
+ATOM   9457  H1  TIP3W5545       6.805   3.998 -17.081  1.00  0.00      WT1  H
+ATOM   9458  H2  TIP3W5545       6.630   2.453 -17.127  1.00  0.00      WT1  H
+ATOM   9459  OH2 TIP3W5548      13.091  19.470 -11.924  1.00  0.00      WT1  O
+ATOM   9460  H1  TIP3W5548      13.709  20.070 -11.468  1.00  0.00      WT1  H
+ATOM   9461  H2  TIP3W5548      13.682  18.978 -12.575  1.00  0.00      WT1  H
+ATOM   9462  OH2 TIP3W5550      14.695  -0.726  -8.954  1.00  0.00      WT1  O
+ATOM   9463  H1  TIP3W5550      14.934   0.035  -9.535  1.00  0.00      WT1  H
+ATOM   9464  H2  TIP3W5550      15.354  -1.302  -9.318  1.00  0.00      WT1  H
+ATOM   9465  OH2 TIP3W5551      16.705  -0.385  -5.656  1.00  0.00      WT1  O
+ATOM   9466  H1  TIP3W5551      16.809  -1.268  -6.027  1.00  0.00      WT1  H
+ATOM   9467  H2  TIP3W5551      16.387  -0.523  -4.724  1.00  0.00      WT1  H
+ATOM   9468  OH2 TIP3W5552      20.767   1.947  -5.030  1.00  0.00      WT1  O
+ATOM   9469  H1  TIP3W5552      19.932   1.816  -4.564  1.00  0.00      WT1  H
+ATOM   9470  H2  TIP3W5552      21.119   1.089  -5.114  1.00  0.00      WT1  H
+ATOM   9471  OH2 TIP3W5553      21.714  -0.961  -4.973  1.00  0.00      WT1  O
+ATOM   9472  H1  TIP3W5553      22.206  -1.513  -5.614  1.00  0.00      WT1  H
+ATOM   9473  H2  TIP3W5553      22.247  -1.039  -4.150  1.00  0.00      WT1  H
+ATOM   9474  OH2 TIP3W5554      15.057  13.864   1.100  1.00  0.00      WT1  O
+ATOM   9475  H1  TIP3W5554      15.975  13.789   0.744  1.00  0.00      WT1  H
+ATOM   9476  H2  TIP3W5554      14.493  13.409   0.438  1.00  0.00      WT1  H
+ATOM   9477  OH2 TIP3W5555      16.658   2.315  13.343  1.00  0.00      WT1  O
+ATOM   9478  H1  TIP3W5555      16.590   1.375  13.361  1.00  0.00      WT1  H
+ATOM   9479  H2  TIP3W5555      17.597   2.472  13.076  1.00  0.00      WT1  H
+ATOM   9480  OH2 TIP3W5557      16.411   4.669  15.311  1.00  0.00      WT1  O
+ATOM   9481  H1  TIP3W5557      16.573   4.123  14.507  1.00  0.00      WT1  H
+ATOM   9482  H2  TIP3W5557      15.584   4.310  15.743  1.00  0.00      WT1  H
+ATOM   9483  OH2 TIP3W5558       6.363  17.938   0.405  1.00  0.00      WT1  O
+ATOM   9484  H1  TIP3W5558       5.498  18.090   0.882  1.00  0.00      WT1  H
+ATOM   9485  H2  TIP3W5558       6.380  17.004   0.153  1.00  0.00      WT1  H
+ATOM   9486  OH2 TIP3W5560      10.718  10.461   8.688  1.00  0.00      WT1  O
+ATOM   9487  H1  TIP3W5560      10.207  10.340   7.841  1.00  0.00      WT1  H
+ATOM   9488  H2  TIP3W5560      11.634  10.076   8.513  1.00  0.00      WT1  H
+ATOM   9489  OH2 TIP3W5566       9.320   2.117 -14.324  1.00  0.00      WT1  O
+ATOM   9490  H1  TIP3W5566       9.058   2.872 -13.830  1.00  0.00      WT1  H
+ATOM   9491  H2  TIP3W5566       9.913   2.569 -14.953  1.00  0.00      WT1  H
+ATOM   9492  OH2 TIP3W5567      14.677  15.135 -20.975  1.00  0.00      WT1  O
+ATOM   9493  H1  TIP3W5567      13.943  14.574 -21.335  1.00  0.00      WT1  H
+ATOM   9494  H2  TIP3W5567      14.250  15.977 -20.684  1.00  0.00      WT1  H
+ATOM   9495  OH2 TIP3W5568       9.574  11.181  -9.985  1.00  0.00      WT1  O
+ATOM   9496  H1  TIP3W5568       9.660  12.089  -9.635  1.00  0.00      WT1  H
+ATOM   9497  H2  TIP3W5568      10.453  10.833  -9.654  1.00  0.00      WT1  H
+ATOM   9498  OH2 TIP3W5569      13.309  18.868  -6.980  1.00  0.00      WT1  O
+ATOM   9499  H1  TIP3W5569      13.366  19.363  -7.828  1.00  0.00      WT1  H
+ATOM   9500  H2  TIP3W5569      13.322  19.608  -6.365  1.00  0.00      WT1  H
+ATOM   9501  OH2 TIP3W5571      17.352   2.525  -8.833  1.00  0.00      WT1  O
+ATOM   9502  H1  TIP3W5571      17.601   2.543  -7.938  1.00  0.00      WT1  H
+ATOM   9503  H2  TIP3W5571      17.221   3.470  -9.049  1.00  0.00      WT1  H
+ATOM   9504  OH2 TIP3W5572      16.544   7.707  -1.405  1.00  0.00      WT1  O
+ATOM   9505  H1  TIP3W5572      15.767   7.299  -1.811  1.00  0.00      WT1  H
+ATOM   9506  H2  TIP3W5572      16.138   8.474  -0.961  1.00  0.00      WT1  H
+ATOM   9507  OH2 TIP3W5574      10.113  12.729   5.533  1.00  0.00      WT1  O
+ATOM   9508  H1  TIP3W5574       9.963  11.820   5.150  1.00  0.00      WT1  H
+ATOM   9509  H2  TIP3W5574      11.050  12.641   5.916  1.00  0.00      WT1  H
+ATOM   9510  OH2 TIP3W5590       3.548  20.346 -11.534  1.00  0.00      WT1  O
+ATOM   9511  H1  TIP3W5590       3.388  19.403 -11.332  1.00  0.00      WT1  H
+ATOM   9512  H2  TIP3W5590       3.937  20.327 -12.388  1.00  0.00      WT1  H
+ATOM   9513  OH2 TIP3W5591      21.376   9.275 -11.245  1.00  0.00      WT1  O
+ATOM   9514  H1  TIP3W5591      21.381   9.370 -10.270  1.00  0.00      WT1  H
+ATOM   9515  H2  TIP3W5591      20.432   9.404 -11.509  1.00  0.00      WT1  H
+ATOM   9516  OH2 TIP3W5592       6.264  26.068 -10.843  1.00  0.00      WT1  O
+ATOM   9517  H1  TIP3W5592       6.356  25.562 -10.032  1.00  0.00      WT1  H
+ATOM   9518  H2  TIP3W5592       6.899  25.515 -11.413  1.00  0.00      WT1  H
+ATOM   9519  OH2 TIP3W5593      11.176  19.693   3.463  1.00  0.00      WT1  O
+ATOM   9520  H1  TIP3W5593      11.193  19.081   2.733  1.00  0.00      WT1  H
+ATOM   9521  H2  TIP3W5593      10.511  19.226   4.067  1.00  0.00      WT1  H
+ATOM   9522  OH2 TIP3W5594       8.024  11.324   0.802  1.00  0.00      WT1  O
+ATOM   9523  H1  TIP3W5594       8.061  10.557   0.220  1.00  0.00      WT1  H
+ATOM   9524  H2  TIP3W5594       7.215  11.065   1.376  1.00  0.00      WT1  H
+ATOM   9525  OH2 TIP3W5595       2.119  25.078  -5.684  1.00  0.00      WT1  O
+ATOM   9526  H1  TIP3W5595       1.258  24.793  -6.106  1.00  0.00      WT1  H
+ATOM   9527  H2  TIP3W5595       1.842  25.773  -5.089  1.00  0.00      WT1  H
+ATOM   9528  OH2 TIP3W5597      12.163  22.514  18.477  1.00  0.00      WT1  O
+ATOM   9529  H1  TIP3W5597      11.665  23.027  19.173  1.00  0.00      WT1  H
+ATOM   9530  H2  TIP3W5597      12.181  21.605  18.880  1.00  0.00      WT1  H
+ATOM   9531  OH2 TIP3W5600       1.240  20.153  14.750  1.00  0.00      WT1  O
+ATOM   9532  H1  TIP3W5600       0.656  20.405  14.044  1.00  0.00      WT1  H
+ATOM   9533  H2  TIP3W5600       0.953  20.744  15.476  1.00  0.00      WT1  H
+ATOM   9534  OH2 TIP3W5604      15.034  15.683  16.628  1.00  0.00      WT1  O
+ATOM   9535  H1  TIP3W5604      15.250  16.574  16.415  1.00  0.00      WT1  H
+ATOM   9536  H2  TIP3W5604      14.934  15.745  17.561  1.00  0.00      WT1  H
+ATOM   9537  OH2 TIP3W5605      14.317  22.757  21.825  1.00  0.00      WT1  O
+ATOM   9538  H1  TIP3W5605      14.338  22.729  20.894  1.00  0.00      WT1  H
+ATOM   9539  H2  TIP3W5605      13.986  23.677  22.028  1.00  0.00      WT1  H
+ATOM   9540  OH2 TIP3W5606       4.144  24.588 -18.835  1.00  0.00      WT1  O
+ATOM   9541  H1  TIP3W5606       4.255  23.581 -18.913  1.00  0.00      WT1  H
+ATOM   9542  H2  TIP3W5606       4.576  24.830 -18.009  1.00  0.00      WT1  H
+ATOM   9543  OH2 TIP3W5607       7.483   2.901 -21.115  1.00  0.00      WT1  O
+ATOM   9544  H1  TIP3W5607       7.897   2.885 -21.948  1.00  0.00      WT1  H
+ATOM   9545  H2  TIP3W5607       6.927   2.141 -21.062  1.00  0.00      WT1  H
+ATOM   9546  OH2 TIP3W5608      17.715  17.373 -22.273  1.00  0.00      WT1  O
+ATOM   9547  H1  TIP3W5608      17.718  17.963 -23.054  1.00  0.00      WT1  H
+ATOM   9548  H2  TIP3W5608      18.624  17.345 -21.940  1.00  0.00      WT1  H
+ATOM   9549  OH2 TIP3W5609       8.468   8.278 -19.200  1.00  0.00      WT1  O
+ATOM   9550  H1  TIP3W5609       8.553   8.859 -18.429  1.00  0.00      WT1  H
+ATOM   9551  H2  TIP3W5609       8.663   8.845 -19.960  1.00  0.00      WT1  H
+ATOM   9552  OH2 TIP3W5610      13.314   3.810 -12.424  1.00  0.00      WT1  O
+ATOM   9553  H1  TIP3W5610      12.855   3.480 -11.652  1.00  0.00      WT1  H
+ATOM   9554  H2  TIP3W5610      13.233   3.075 -13.077  1.00  0.00      WT1  H
+ATOM   9555  OH2 TIP3W5611      12.060  12.866  -3.858  1.00  0.00      WT1  O
+ATOM   9556  H1  TIP3W5611      11.663  11.982  -4.132  1.00  0.00      WT1  H
+ATOM   9557  H2  TIP3W5611      11.272  13.328  -3.627  1.00  0.00      WT1  H
+ATOM   9558  OH2 TIP3W5613      17.005   3.990  -1.158  1.00  0.00      WT1  O
+ATOM   9559  H1  TIP3W5613      16.250   4.099  -1.828  1.00  0.00      WT1  H
+ATOM   9560  H2  TIP3W5613      16.866   4.771  -0.547  1.00  0.00      WT1  H
+ATOM   9561  OH2 TIP3W5614      18.623  23.194  -8.352  1.00  0.00      WT1  O
+ATOM   9562  H1  TIP3W5614      19.573  23.162  -8.048  1.00  0.00      WT1  H
+ATOM   9563  H2  TIP3W5614      18.296  23.988  -7.838  1.00  0.00      WT1  H
+ATOM   9564  OH2 TIP3W5615      22.401  26.254 -15.943  1.00  0.00      WT1  O
+ATOM   9565  H1  TIP3W5615      22.097  26.754 -15.210  1.00  0.00      WT1  H
+ATOM   9566  H2  TIP3W5615      21.888  25.412 -15.915  1.00  0.00      WT1  H
+ATOM   9567  OH2 TIP3W5616      16.985  22.655  -4.393  1.00  0.00      WT1  O
+ATOM   9568  H1  TIP3W5616      17.900  22.952  -4.534  1.00  0.00      WT1  H
+ATOM   9569  H2  TIP3W5616      17.048  21.687  -4.278  1.00  0.00      WT1  H
+ATOM   9570  OH2 TIP3W5617      16.469  13.997   3.996  1.00  0.00      WT1  O
+ATOM   9571  H1  TIP3W5617      15.614  14.269   4.381  1.00  0.00      WT1  H
+ATOM   9572  H2  TIP3W5617      16.274  13.916   3.044  1.00  0.00      WT1  H
+ATOM   9573  OH2 TIP3W5619      16.562  12.312  16.679  1.00  0.00      WT1  O
+ATOM   9574  H1  TIP3W5619      16.290  12.201  15.771  1.00  0.00      WT1  H
+ATOM   9575  H2  TIP3W5619      15.724  12.142  17.124  1.00  0.00      WT1  H
+ATOM   9576  OH2 TIP3W5620      13.279  25.851  19.293  1.00  0.00      WT1  O
+ATOM   9577  H1  TIP3W5620      13.903  25.672  18.573  1.00  0.00      WT1  H
+ATOM   9578  H2  TIP3W5620      13.718  25.517  20.062  1.00  0.00      WT1  H
+ATOM   9579  OH2 TIP3W5621      16.097  28.600  12.447  1.00  0.00      WT1  O
+ATOM   9580  H1  TIP3W5621      16.072  29.373  13.063  1.00  0.00      WT1  H
+ATOM   9581  H2  TIP3W5621      15.353  28.726  11.891  1.00  0.00      WT1  H
+ATOM   9582  OH2 TIP3W5623      18.274  17.374  13.622  1.00  0.00      WT1  O
+ATOM   9583  H1  TIP3W5623      18.130  18.293  13.412  1.00  0.00      WT1  H
+ATOM   9584  H2  TIP3W5623      18.087  16.921  12.816  1.00  0.00      WT1  H
+ATOM   9585  OH2 TIP3W5628       2.115  11.721  13.209  1.00  0.00      WT1  O
+ATOM   9586  H1  TIP3W5628       1.695  11.046  12.658  1.00  0.00      WT1  H
+ATOM   9587  H2  TIP3W5628       2.616  11.206  13.813  1.00  0.00      WT1  H
+ATOM   9588  OH2 TIP3W5631      19.921  16.757 -20.633  1.00  0.00      WT1  O
+ATOM   9589  H1  TIP3W5631      20.061  15.889 -20.399  1.00  0.00      WT1  H
+ATOM   9590  H2  TIP3W5631      20.608  17.173 -20.108  1.00  0.00      WT1  H
+ATOM   9591  OH2 TIP3W5633      17.252  12.968 -13.362  1.00  0.00      WT1  O
+ATOM   9592  H1  TIP3W5633      17.171  13.941 -13.223  1.00  0.00      WT1  H
+ATOM   9593  H2  TIP3W5633      16.769  12.754 -14.240  1.00  0.00      WT1  H
+ATOM   9594  OH2 TIP3W5634       8.119  24.662   0.902  1.00  0.00      WT1  O
+ATOM   9595  H1  TIP3W5634       8.526  25.383   0.417  1.00  0.00      WT1  H
+ATOM   9596  H2  TIP3W5634       8.781  23.945   0.955  1.00  0.00      WT1  H
+ATOM   9597  OH2 TIP3W5635      20.339  28.254  -2.355  1.00  0.00      WT1  O
+ATOM   9598  H1  TIP3W5635      19.744  27.821  -1.696  1.00  0.00      WT1  H
+ATOM   9599  H2  TIP3W5635      21.153  27.819  -2.132  1.00  0.00      WT1  H
+ATOM   9600  OH2 TIP3W5636       2.900  23.430  -1.467  1.00  0.00      WT1  O
+ATOM   9601  H1  TIP3W5636       3.052  22.667  -0.824  1.00  0.00      WT1  H
+ATOM   9602  H2  TIP3W5636       3.723  23.542  -1.811  1.00  0.00      WT1  H
+ATOM   9603  OH2 TIP3W5638      18.121  11.598   6.058  1.00  0.00      WT1  O
+ATOM   9604  H1  TIP3W5638      18.938  11.174   5.735  1.00  0.00      WT1  H
+ATOM   9605  H2  TIP3W5638      18.283  11.491   6.986  1.00  0.00      WT1  H
+ATOM   9606  OH2 TIP3W5639      11.206  15.734  11.775  1.00  0.00      WT1  O
+ATOM   9607  H1  TIP3W5639      11.510  16.654  11.692  1.00  0.00      WT1  H
+ATOM   9608  H2  TIP3W5639      11.201  15.403  10.837  1.00  0.00      WT1  H
+ATOM   9609  OH2 TIP3W5641      12.496  13.992  18.717  1.00  0.00      WT1  O
+ATOM   9610  H1  TIP3W5641      12.153  13.634  19.530  1.00  0.00      WT1  H
+ATOM   9611  H2  TIP3W5641      13.289  14.487  18.970  1.00  0.00      WT1  H
+ATOM   9612  OH2 TIP3W5643      10.996  12.718  16.504  1.00  0.00      WT1  O
+ATOM   9613  H1  TIP3W5643      11.284  13.234  15.743  1.00  0.00      WT1  H
+ATOM   9614  H2  TIP3W5643      11.546  13.041  17.253  1.00  0.00      WT1  H
+ATOM   9615  OH2 TIP3W5647      10.314  26.143 -11.641  1.00  0.00      WT1  O
+ATOM   9616  H1  TIP3W5647       9.534  25.860 -12.123  1.00  0.00      WT1  H
+ATOM   9617  H2  TIP3W5647      10.085  26.998 -11.192  1.00  0.00      WT1  H
+ATOM   9618  OH2 TIP3W5653      17.756  20.460 -16.293  1.00  0.00      WT1  O
+ATOM   9619  H1  TIP3W5653      17.082  21.019 -15.951  1.00  0.00      WT1  H
+ATOM   9620  H2  TIP3W5653      17.332  19.557 -16.261  1.00  0.00      WT1  H
+ATOM   9621  OH2 TIP3W5655      18.031  20.642  -9.368  1.00  0.00      WT1  O
+ATOM   9622  H1  TIP3W5655      18.174  21.584  -9.147  1.00  0.00      WT1  H
+ATOM   9623  H2  TIP3W5655      17.726  20.330  -8.463  1.00  0.00      WT1  H
+ATOM   9624  OH2 TIP3W5656       3.946  25.260 -12.427  1.00  0.00      WT1  O
+ATOM   9625  H1  TIP3W5656       4.755  25.607 -11.950  1.00  0.00      WT1  H
+ATOM   9626  H2  TIP3W5656       3.310  25.052 -11.678  1.00  0.00      WT1  H
+ATOM   9627  OH2 TIP3W5659      19.056  22.120  10.305  1.00  0.00      WT1  O
+ATOM   9628  H1  TIP3W5659      19.511  22.883  10.077  1.00  0.00      WT1  H
+ATOM   9629  H2  TIP3W5659      19.693  21.360  10.268  1.00  0.00      WT1  H
+ATOM   9630  OH2 TIP3W5660      14.906  26.192   8.677  1.00  0.00      WT1  O
+ATOM   9631  H1  TIP3W5660      14.531  25.290   8.782  1.00  0.00      WT1  H
+ATOM   9632  H2  TIP3W5660      15.527  26.213   9.455  1.00  0.00      WT1  H
+ATOM   9633  OH2 TIP3W5661      19.998  13.953   5.463  1.00  0.00      WT1  O
+ATOM   9634  H1  TIP3W5661      19.642  14.817   5.224  1.00  0.00      WT1  H
+ATOM   9635  H2  TIP3W5661      19.187  13.440   5.616  1.00  0.00      WT1  H
+ATOM   9636  OH2 TIP3W5662      15.735  20.072  13.561  1.00  0.00      WT1  O
+ATOM   9637  H1  TIP3W5662      16.627  20.143  13.134  1.00  0.00      WT1  H
+ATOM   9638  H2  TIP3W5662      15.242  19.713  12.780  1.00  0.00      WT1  H
+ATOM   9639  OH2 TIP3W5663      15.618  26.447  14.447  1.00  0.00      WT1  O
+ATOM   9640  H1  TIP3W5663      14.941  27.110  14.190  1.00  0.00      WT1  H
+ATOM   9641  H2  TIP3W5663      16.500  26.739  14.169  1.00  0.00      WT1  H
+ATOM   9642  OH2 TIP3W5665      20.671  22.250  18.614  1.00  0.00      WT1  O
+ATOM   9643  H1  TIP3W5665      20.560  22.615  19.481  1.00  0.00      WT1  H
+ATOM   9644  H2  TIP3W5665      19.780  21.957  18.330  1.00  0.00      WT1  H
+ATOM   9645  OH2 TIP3W5667      13.890  15.093   4.609  1.00  0.00      WT1  O
+ATOM   9646  H1  TIP3W5667      13.611  15.294   5.506  1.00  0.00      WT1  H
+ATOM   9647  H2  TIP3W5667      13.368  14.305   4.335  1.00  0.00      WT1  H
+ATOM   9648  OH2 TIP3W5669      15.925 -30.361 -17.646  1.00  0.00      WT1  O
+ATOM   9649  H1  TIP3W5669      15.303 -29.826 -18.126  1.00  0.00      WT1  H
+ATOM   9650  H2  TIP3W5669      15.413 -30.639 -16.930  1.00  0.00      WT1  H
+ATOM   9651  OH2 TIP3W5673       9.452  30.152 -15.631  1.00  0.00      WT1  O
+ATOM   9652  H1  TIP3W5673       9.793  29.728 -14.791  1.00  0.00      WT1  H
+ATOM   9653  H2  TIP3W5673       8.734  29.660 -16.001  1.00  0.00      WT1  H
+ATOM   9654  OH2 TIP3W5674      -1.570  28.600 -12.472  1.00  0.00      WT1  O
+ATOM   9655  H1  TIP3W5674      -2.103  29.346 -12.137  1.00  0.00      WT1  H
+ATOM   9656  H2  TIP3W5674      -1.508  28.060 -11.701  1.00  0.00      WT1  H
+ATOM   9657  OH2 TIP3W5675      20.572  15.607  -4.381  1.00  0.00      WT1  O
+ATOM   9658  H1  TIP3W5675      19.975  16.217  -3.895  1.00  0.00      WT1  H
+ATOM   9659  H2  TIP3W5675      20.655  15.960  -5.267  1.00  0.00      WT1  H
+ATOM   9660  OH2 TIP3W5676      14.452 -28.170 -12.824  1.00  0.00      WT1  O
+ATOM   9661  H1  TIP3W5676      15.341 -27.869 -13.134  1.00  0.00      WT1  H
+ATOM   9662  H2  TIP3W5676      13.980 -27.357 -12.968  1.00  0.00      WT1  H
+ATOM   9663  OH2 TIP3W5678      21.699 -29.974  -4.462  1.00  0.00      WT1  O
+ATOM   9664  H1  TIP3W5678      22.273 -30.505  -3.778  1.00  0.00      WT1  H
+ATOM   9665  H2  TIP3W5678      22.299 -29.253  -4.710  1.00  0.00      WT1  H
+ATOM   9666  OH2 TIP3W5679      19.730 -21.933  -5.629  1.00  0.00      WT1  O
+ATOM   9667  H1  TIP3W5679      18.920 -21.921  -5.144  1.00  0.00      WT1  H
+ATOM   9668  H2  TIP3W5679      19.768 -21.049  -6.127  1.00  0.00      WT1  H
+ATOM   9669  OH2 TIP3W5680       8.270  25.795   3.514  1.00  0.00      WT1  O
+ATOM   9670  H1  TIP3W5680       7.836  25.659   2.650  1.00  0.00      WT1  H
+ATOM   9671  H2  TIP3W5680       8.193  24.947   4.048  1.00  0.00      WT1  H
+ATOM   9672  OH2 TIP3W5681      12.883  15.893   9.049  1.00  0.00      WT1  O
+ATOM   9673  H1  TIP3W5681      12.123  15.260   8.900  1.00  0.00      WT1  H
+ATOM   9674  H2  TIP3W5681      13.536  15.541   8.404  1.00  0.00      WT1  H
+ATOM   9675  OH2 TIP3W5682      22.416  16.490   9.576  1.00  0.00      WT1  O
+ATOM   9676  H1  TIP3W5682      21.640  16.440   9.094  1.00  0.00      WT1  H
+ATOM   9677  H2  TIP3W5682      22.119  16.950  10.369  1.00  0.00      WT1  H
+ATOM   9678  OH2 TIP3W5684      13.965  16.482  13.652  1.00  0.00      WT1  O
+ATOM   9679  H1  TIP3W5684      14.842  16.484  13.183  1.00  0.00      WT1  H
+ATOM   9680  H2  TIP3W5684      14.099  15.711  14.241  1.00  0.00      WT1  H
+ATOM   9681  OH2 TIP3W5685       8.460  29.866  17.757  1.00  0.00      WT1  O
+ATOM   9682  H1  TIP3W5685       9.233  30.480  17.730  1.00  0.00      WT1  H
+ATOM   9683  H2  TIP3W5685       8.244  29.783  18.743  1.00  0.00      WT1  H
+ATOM   9684  OH2 TIP3W5686      18.870  30.816  15.372  1.00  0.00      WT1  O
+ATOM   9685  H1  TIP3W5686      18.743  29.905  15.653  1.00  0.00      WT1  H
+ATOM   9686  H2  TIP3W5686      19.875  30.919  15.332  1.00  0.00      WT1  H
+ATOM   9687  OH2 TIP3W5687      14.556  30.481 -17.931  1.00  0.00      WT1  O
+ATOM   9688  H1  TIP3W5687      14.760  30.733 -17.025  1.00  0.00      WT1  H
+ATOM   9689  H2  TIP3W5687      14.748  29.571 -17.999  1.00  0.00      WT1  H
+ATOM   9690  OH2 TIP3W5690       6.704 -27.982 -10.802  1.00  0.00      WT1  O
+ATOM   9691  H1  TIP3W5690       7.256 -28.310 -11.496  1.00  0.00      WT1  H
+ATOM   9692  H2  TIP3W5690       5.813 -28.394 -11.035  1.00  0.00      WT1  H
+ATOM   9693  OH2 TIP3W5693       6.900  26.834  -7.294  1.00  0.00      WT1  O
+ATOM   9694  H1  TIP3W5693       6.180  26.589  -6.729  1.00  0.00      WT1  H
+ATOM   9695  H2  TIP3W5693       6.990  25.997  -7.796  1.00  0.00      WT1  H
+ATOM   9696  OH2 TIP3W5694       3.192  28.829  -2.856  1.00  0.00      WT1  O
+ATOM   9697  H1  TIP3W5694       4.062  29.020  -3.313  1.00  0.00      WT1  H
+ATOM   9698  H2  TIP3W5694       2.876  29.740  -2.637  1.00  0.00      WT1  H
+ATOM   9699  OH2 TIP3W5695      14.701  23.501  -7.709  1.00  0.00      WT1  O
+ATOM   9700  H1  TIP3W5695      15.529  23.723  -7.224  1.00  0.00      WT1  H
+ATOM   9701  H2  TIP3W5695      14.416  22.684  -7.253  1.00  0.00      WT1  H
+ATOM   9702  OH2 TIP3W5696      19.030  26.994   2.343  1.00  0.00      WT1  O
+ATOM   9703  H1  TIP3W5696      19.875  27.446   2.708  1.00  0.00      WT1  H
+ATOM   9704  H2  TIP3W5696      19.188  26.078   2.719  1.00  0.00      WT1  H
+ATOM   9705  OH2 TIP3W5697      21.589 -10.492  -7.010  1.00  0.00      WT1  O
+ATOM   9706  H1  TIP3W5697      22.396 -11.150  -7.107  1.00  0.00      WT1  H
+ATOM   9707  H2  TIP3W5697      22.040  -9.567  -7.012  1.00  0.00      WT1  H
+ATOM   9708  OH2 TIP3W5698       9.985  30.272  10.068  1.00  0.00      WT1  O
+ATOM   9709  H1  TIP3W5698       9.750  29.791   9.282  1.00  0.00      WT1  H
+ATOM   9710  H2  TIP3W5698       9.955  31.237   9.940  1.00  0.00      WT1  H
+ATOM   9711  OH2 TIP3W5700      21.366  19.948  -0.120  1.00  0.00      WT1  O
+ATOM   9712  H1  TIP3W5700      21.059  19.004   0.060  1.00  0.00      WT1  H
+ATOM   9713  H2  TIP3W5700      21.317  20.350   0.804  1.00  0.00      WT1  H
+ATOM   9714  OH2 TIP3W5704      22.060 -28.079   2.103  1.00  0.00      WT1  O
+ATOM   9715  H1  TIP3W5704      22.501 -28.171   1.256  1.00  0.00      WT1  H
+ATOM   9716  H2  TIP3W5704      22.080 -29.005   2.494  1.00  0.00      WT1  H
+ATOM   9717  OH2 TIP3W5705      13.078  30.346  14.738  1.00  0.00      WT1  O
+ATOM   9718  H1  TIP3W5705      12.910  30.992  15.428  1.00  0.00      WT1  H
+ATOM   9719  H2  TIP3W5705      13.209  29.521  15.203  1.00  0.00      WT1  H
+ATOM   9720  OH2 TIP3W5707      18.517  23.627  15.463  1.00  0.00      WT1  O
+ATOM   9721  H1  TIP3W5707      18.798  23.978  14.555  1.00  0.00      WT1  H
+ATOM   9722  H2  TIP3W5707      17.510  23.442  15.397  1.00  0.00      WT1  H
+ATOM   9723  OH2 TIP3W5710      12.846 -30.427 -12.871  1.00  0.00      WT1  O
+ATOM   9724  H1  TIP3W5710      13.625 -29.856 -12.736  1.00  0.00      WT1  H
+ATOM   9725  H2  TIP3W5710      12.921 -31.059 -12.097  1.00  0.00      WT1  H
+ATOM   9726  OH2 TIP3W5713      16.835 -31.220  -6.755  1.00  0.00      WT1  O
+ATOM   9727  H1  TIP3W5713      16.555 -30.911  -7.678  1.00  0.00      WT1  H
+ATOM   9728  H2  TIP3W5713      16.514 -30.479  -6.238  1.00  0.00      WT1  H
+ATOM   9729  OH2 TIP3W5714      19.125 -30.316  -8.649  1.00  0.00      WT1  O
+ATOM   9730  H1  TIP3W5714      19.642 -29.608  -9.098  1.00  0.00      WT1  H
+ATOM   9731  H2  TIP3W5714      18.736 -29.808  -7.925  1.00  0.00      WT1  H
+ATOM   9732  OH2 TIP3W5716      -6.896  23.702  -9.425  1.00  0.00      WT1  O
+ATOM   9733  H1  TIP3W5716      -7.778  23.752  -9.935  1.00  0.00      WT1  H
+ATOM   9734  H2  TIP3W5716      -7.197  23.923  -8.523  1.00  0.00      WT1  H
+ATOM   9735  OH2 TIP3W5717      -1.182  18.758 -11.021  1.00  0.00      WT1  O
+ATOM   9736  H1  TIP3W5717      -0.443  19.214 -11.481  1.00  0.00      WT1  H
+ATOM   9737  H2  TIP3W5717      -1.033  18.998 -10.080  1.00  0.00      WT1  H
+ATOM   9738  OH2 TIP3W5718      20.472  14.589   2.111  1.00  0.00      WT1  O
+ATOM   9739  H1  TIP3W5718      19.976  14.025   1.528  1.00  0.00      WT1  H
+ATOM   9740  H2  TIP3W5718      20.038  14.428   2.975  1.00  0.00      WT1  H
+ATOM   9741  OH2 TIP3W5719      14.211 -30.112   3.268  1.00  0.00      WT1  O
+ATOM   9742  H1  TIP3W5719      14.158 -30.691   3.975  1.00  0.00      WT1  H
+ATOM   9743  H2  TIP3W5719      14.880 -30.509   2.661  1.00  0.00      WT1  H
+ATOM   9744  OH2 TIP3W5720      14.753 -26.165  -2.986  1.00  0.00      WT1  O
+ATOM   9745  H1  TIP3W5720      14.719 -25.262  -3.430  1.00  0.00      WT1  H
+ATOM   9746  H2  TIP3W5720      15.333 -25.973  -2.241  1.00  0.00      WT1  H
+ATOM   9747  OH2 TIP3W5721       4.634  27.750  10.822  1.00  0.00      WT1  O
+ATOM   9748  H1  TIP3W5721       3.956  28.391  10.714  1.00  0.00      WT1  H
+ATOM   9749  H2  TIP3W5721       4.278  26.923  10.420  1.00  0.00      WT1  H
+ATOM   9750  OH2 TIP3W5723       4.333 -28.164   0.030  1.00  0.00      WT1  O
+ATOM   9751  H1  TIP3W5723       4.960 -27.807   0.711  1.00  0.00      WT1  H
+ATOM   9752  H2  TIP3W5723       4.906 -28.328  -0.768  1.00  0.00      WT1  H
+ATOM   9753  OH2 TIP3W5724      11.014  31.341  17.458  1.00  0.00      WT1  O
+ATOM   9754  H1  TIP3W5724      11.597  31.820  16.815  1.00  0.00      WT1  H
+ATOM   9755  H2  TIP3W5724      11.139  31.850  18.278  1.00  0.00      WT1  H
+ATOM   9756  OH2 TIP3W5725      16.024  29.898  16.764  1.00  0.00      WT1  O
+ATOM   9757  H1  TIP3W5725      15.720  30.186  15.918  1.00  0.00      WT1  H
+ATOM   9758  H2  TIP3W5725      16.564  29.121  16.654  1.00  0.00      WT1  H
+ATOM   9759  OH2 TIP3W5730      -7.520  20.256 -17.471  1.00  0.00      WT1  O
+ATOM   9760  H1  TIP3W5730      -7.989  20.795 -18.090  1.00  0.00      WT1  H
+ATOM   9761  H2  TIP3W5730      -8.195  20.146 -16.781  1.00  0.00      WT1  H
+ATOM   9762  OH2 TIP3W5734      18.958 -26.379 -13.279  1.00  0.00      WT1  O
+ATOM   9763  H1  TIP3W5734      18.898 -25.863 -12.486  1.00  0.00      WT1  H
+ATOM   9764  H2  TIP3W5734      19.871 -26.293 -13.488  1.00  0.00      WT1  H
+ATOM   9765  OH2 TIP3W5736      16.183 -28.105  -7.953  1.00  0.00      WT1  O
+ATOM   9766  H1  TIP3W5736      17.054 -27.888  -7.617  1.00  0.00      WT1  H
+ATOM   9767  H2  TIP3W5736      15.839 -27.294  -8.356  1.00  0.00      WT1  H
+ATOM   9768  OH2 TIP3W5740       7.735  29.919  -5.005  1.00  0.00      WT1  O
+ATOM   9769  H1  TIP3W5740       6.976  30.376  -4.676  1.00  0.00      WT1  H
+ATOM   9770  H2  TIP3W5740       8.405  30.275  -4.386  1.00  0.00      WT1  H
+ATOM   9771  OH2 TIP3W5741      15.131 -18.707   2.783  1.00  0.00      WT1  O
+ATOM   9772  H1  TIP3W5741      16.036 -18.894   3.042  1.00  0.00      WT1  H
+ATOM   9773  H2  TIP3W5741      15.274 -18.712   1.821  1.00  0.00      WT1  H
+ATOM   9774  OH2 TIP3W5743      15.864  27.801  -2.285  1.00  0.00      WT1  O
+ATOM   9775  H1  TIP3W5743      16.569  28.109  -1.714  1.00  0.00      WT1  H
+ATOM   9776  H2  TIP3W5743      16.325  27.865  -3.178  1.00  0.00      WT1  H
+ATOM   9777  OH2 TIP3W5745      17.976  28.906   9.166  1.00  0.00      WT1  O
+ATOM   9778  H1  TIP3W5745      18.551  29.277   9.839  1.00  0.00      WT1  H
+ATOM   9779  H2  TIP3W5745      18.307  29.432   8.420  1.00  0.00      WT1  H
+ATOM   9780  OH2 TIP3W5747      13.656  25.684  22.260  1.00  0.00      WT1  O
+ATOM   9781  H1  TIP3W5747      13.323  26.485  21.886  1.00  0.00      WT1  H
+ATOM   9782  H2  TIP3W5747      14.614  25.697  22.140  1.00  0.00      WT1  H
+ATOM   9783  OH2 TIP3W5748      -1.343  26.567  10.487  1.00  0.00      WT1  O
+ATOM   9784  H1  TIP3W5748      -0.892  27.416  10.326  1.00  0.00      WT1  H
+ATOM   9785  H2  TIP3W5748      -1.435  26.241   9.567  1.00  0.00      WT1  H
+ATOM   9786  OH2 TIP3W5755      20.423 -15.143 -22.886  1.00  0.00      WT1  O
+ATOM   9787  H1  TIP3W5755      19.628 -14.627 -22.780  1.00  0.00      WT1  H
+ATOM   9788  H2  TIP3W5755      20.181 -15.969 -22.418  1.00  0.00      WT1  H
+ATOM   9789  OH2 TIP3W5756      16.134 -31.492 -13.236  1.00  0.00      WT1  O
+ATOM   9790  H1  TIP3W5756      15.957 -31.152 -14.133  1.00  0.00      WT1  H
+ATOM   9791  H2  TIP3W5756      16.455 -30.742 -12.747  1.00  0.00      WT1  H
+ATOM   9792  OH2 TIP3W5758      19.914 -31.870 -17.107  1.00  0.00      WT1  O
+ATOM   9793  H1  TIP3W5758      19.657 -32.030 -16.172  1.00  0.00      WT1  H
+ATOM   9794  H2  TIP3W5758      20.895 -32.070 -17.193  1.00  0.00      WT1  H
+ATOM   9795  OH2 TIP3W5759      18.364  23.979 -14.643  1.00  0.00      WT1  O
+ATOM   9796  H1  TIP3W5759      18.100  24.918 -14.586  1.00  0.00      WT1  H
+ATOM   9797  H2  TIP3W5759      17.477  23.585 -14.784  1.00  0.00      WT1  H
+ATOM   9798  OH2 TIP3W5760      15.878 -30.896   1.045  1.00  0.00      WT1  O
+ATOM   9799  H1  TIP3W5760      16.110 -31.632   1.613  1.00  0.00      WT1  H
+ATOM   9800  H2  TIP3W5760      16.314 -31.172   0.194  1.00  0.00      WT1  H
+ATOM   9801  OH2 TIP3W5761      21.075  29.303  -4.920  1.00  0.00      WT1  O
+ATOM   9802  H1  TIP3W5761      20.731  29.062  -4.008  1.00  0.00      WT1  H
+ATOM   9803  H2  TIP3W5761      21.612  28.575  -5.149  1.00  0.00      WT1  H
+ATOM   9804  OH2 TIP3W5762      17.938 -27.245  -4.297  1.00  0.00      WT1  O
+ATOM   9805  H1  TIP3W5762      17.841 -27.078  -3.328  1.00  0.00      WT1  H
+ATOM   9806  H2  TIP3W5762      17.134 -27.833  -4.504  1.00  0.00      WT1  H
+ATOM   9807  OH2 TIP3W5765      15.304 -30.566  13.921  1.00  0.00      WT1  O
+ATOM   9808  H1  TIP3W5765      16.094 -30.887  14.439  1.00  0.00      WT1  H
+ATOM   9809  H2  TIP3W5765      14.643 -30.471  14.625  1.00  0.00      WT1  H
+ATOM   9810  OH2 TIP3W5767      13.873 -28.754  -2.450  1.00  0.00      WT1  O
+ATOM   9811  H1  TIP3W5767      13.355 -28.722  -1.652  1.00  0.00      WT1  H
+ATOM   9812  H2  TIP3W5767      14.168 -27.809  -2.573  1.00  0.00      WT1  H
+ATOM   9813  OH2 TIP3W5768      12.145 -17.184  -2.855  1.00  0.00      WT1  O
+ATOM   9814  H1  TIP3W5768      11.405 -17.492  -3.403  1.00  0.00      WT1  H
+ATOM   9815  H2  TIP3W5768      11.731 -17.282  -1.947  1.00  0.00      WT1  H
+ATOM   9816  OH2 TIP3W5770      13.632  30.769  11.972  1.00  0.00      WT1  O
+ATOM   9817  H1  TIP3W5770      13.527  30.875  12.939  1.00  0.00      WT1  H
+ATOM   9818  H2  TIP3W5770      13.835  31.687  11.736  1.00  0.00      WT1  H
+ATOM   9819  OH2 TIP3W5777      17.339 -22.544 -23.060  1.00  0.00      WT1  O
+ATOM   9820  H1  TIP3W5777      17.348 -21.597 -23.026  1.00  0.00      WT1  H
+ATOM   9821  H2  TIP3W5777      16.389 -22.823 -22.991  1.00  0.00      WT1  H
+ATOM   9822  OH2 TIP3W5780      20.392 -24.752  -2.911  1.00  0.00      WT1  O
+ATOM   9823  H1  TIP3W5780      20.859 -24.619  -3.700  1.00  0.00      WT1  H
+ATOM   9824  H2  TIP3W5780      19.834 -23.980  -2.714  1.00  0.00      WT1  H
+ATOM   9825  OH2 TIP3W5783      19.116 -28.997  13.952  1.00  0.00      WT1  O
+ATOM   9826  H1  TIP3W5783      19.616 -29.835  13.589  1.00  0.00      WT1  H
+ATOM   9827  H2  TIP3W5783      19.550 -28.267  13.514  1.00  0.00      WT1  H
+ATOM   9828  OH2 TIP3W5784      17.133 -17.383   5.387  1.00  0.00      WT1  O
+ATOM   9829  H1  TIP3W5784      16.134 -17.418   5.401  1.00  0.00      WT1  H
+ATOM   9830  H2  TIP3W5784      17.346 -16.998   4.487  1.00  0.00      WT1  H
+ATOM   9831  OH2 TIP3W5785       5.825 -27.016  15.371  1.00  0.00      WT1  O
+ATOM   9832  H1  TIP3W5785       6.052 -26.426  16.090  1.00  0.00      WT1  H
+ATOM   9833  H2  TIP3W5785       6.303 -27.776  15.544  1.00  0.00      WT1  H
+ATOM   9834  OH2 TIP3W5786      21.657 -24.290   7.581  1.00  0.00      WT1  O
+ATOM   9835  H1  TIP3W5786      21.894 -24.436   8.518  1.00  0.00      WT1  H
+ATOM   9836  H2  TIP3W5786      20.788 -24.667   7.483  1.00  0.00      WT1  H
+ATOM   9837  OH2 TIP3W5787      12.292 -28.746  19.153  1.00  0.00      WT1  O
+ATOM   9838  H1  TIP3W5787      11.946 -28.326  19.942  1.00  0.00      WT1  H
+ATOM   9839  H2  TIP3W5787      13.215 -28.529  19.198  1.00  0.00      WT1  H
+ATOM   9840  OH2 TIP3W5788      18.425 -25.769  10.568  1.00  0.00      WT1  O
+ATOM   9841  H1  TIP3W5788      17.948 -26.391   9.976  1.00  0.00      WT1  H
+ATOM   9842  H2  TIP3W5788      17.737 -25.455  11.131  1.00  0.00      WT1  H
+ATOM   9843  OH2 TIP3W5791      15.298 -22.590   9.451  1.00  0.00      WT1  O
+ATOM   9844  H1  TIP3W5791      14.897 -22.171   8.676  1.00  0.00      WT1  H
+ATOM   9845  H2  TIP3W5791      15.407 -21.833  10.025  1.00  0.00      WT1  H
+ATOM   9846  OH2 TIP3W5795       7.848 -21.702  -9.926  1.00  0.00      WT1  O
+ATOM   9847  H1  TIP3W5795       7.031 -22.214 -10.017  1.00  0.00      WT1  H
+ATOM   9848  H2  TIP3W5795       7.950 -21.654  -8.961  1.00  0.00      WT1  H
+ATOM   9849  OH2 TIP3W5797      18.925  -9.885 -18.842  1.00  0.00      WT1  O
+ATOM   9850  H1  TIP3W5797      18.626  -8.992 -19.066  1.00  0.00      WT1  H
+ATOM   9851  H2  TIP3W5797      19.848  -9.919 -19.180  1.00  0.00      WT1  H
+ATOM   9852  OH2 TIP3W5799      18.062 -19.238  -1.068  1.00  0.00      WT1  O
+ATOM   9853  H1  TIP3W5799      18.252 -18.296  -1.109  1.00  0.00      WT1  H
+ATOM   9854  H2  TIP3W5799      18.924 -19.694  -0.938  1.00  0.00      WT1  H
+ATOM   9855  OH2 TIP3W5803       8.781 -29.911   5.510  1.00  0.00      WT1  O
+ATOM   9856  H1  TIP3W5803       9.306 -29.126   5.851  1.00  0.00      WT1  H
+ATOM   9857  H2  TIP3W5803       8.792 -30.489   6.265  1.00  0.00      WT1  H
+ATOM   9858  OH2 TIP3W5804      -0.312 -29.407   4.811  1.00  0.00      WT1  O
+ATOM   9859  H1  TIP3W5804      -0.687 -29.340   5.706  1.00  0.00      WT1  H
+ATOM   9860  H2  TIP3W5804      -0.237 -30.373   4.630  1.00  0.00      WT1  H
+ATOM   9861  OH2 TIP3W5805      18.245 -26.568   3.667  1.00  0.00      WT1  O
+ATOM   9862  H1  TIP3W5805      17.984 -26.557   4.570  1.00  0.00      WT1  H
+ATOM   9863  H2  TIP3W5805      19.130 -26.199   3.731  1.00  0.00      WT1  H
+ATOM   9864  OH2 TIP3W5806      16.431 -26.473   8.640  1.00  0.00      WT1  O
+ATOM   9865  H1  TIP3W5806      16.857 -27.078   8.045  1.00  0.00      WT1  H
+ATOM   9866  H2  TIP3W5806      16.103 -25.765   7.998  1.00  0.00      WT1  H
+ATOM   9867  OH2 TIP3W5807      15.019 -21.201  13.400  1.00  0.00      WT1  O
+ATOM   9868  H1  TIP3W5807      15.519 -20.403  13.683  1.00  0.00      WT1  H
+ATOM   9869  H2  TIP3W5807      14.169 -20.784  13.064  1.00  0.00      WT1  H
+ATOM   9870  OH2 TIP3W5808      18.296 -15.637  14.728  1.00  0.00      WT1  O
+ATOM   9871  H1  TIP3W5808      17.928 -15.337  13.938  1.00  0.00      WT1  H
+ATOM   9872  H2  TIP3W5808      19.254 -15.681  14.545  1.00  0.00      WT1  H
+ATOM   9873  OH2 TIP3W5812      15.280 -17.611  20.445  1.00  0.00      WT1  O
+ATOM   9874  H1  TIP3W5812      14.690 -16.773  20.564  1.00  0.00      WT1  H
+ATOM   9875  H2  TIP3W5812      16.109 -17.106  20.208  1.00  0.00      WT1  H
+ATOM   9876  OH2 TIP3W5818      12.365  -3.161 -21.410  1.00  0.00      WT1  O
+ATOM   9877  H1  TIP3W5818      12.906  -2.510 -21.797  1.00  0.00      WT1  H
+ATOM   9878  H2  TIP3W5818      11.478  -2.839 -21.696  1.00  0.00      WT1  H
+ATOM   9879  OH2 TIP3W5820      12.974 -21.554 -12.149  1.00  0.00      WT1  O
+ATOM   9880  H1  TIP3W5820      13.360 -22.101 -11.438  1.00  0.00      WT1  H
+ATOM   9881  H2  TIP3W5820      12.526 -22.272 -12.720  1.00  0.00      WT1  H
+ATOM   9882  OH2 TIP3W5821       9.988 -18.042  -8.704  1.00  0.00      WT1  O
+ATOM   9883  H1  TIP3W5821       9.387 -18.771  -8.791  1.00  0.00      WT1  H
+ATOM   9884  H2  TIP3W5821       9.517 -17.328  -9.083  1.00  0.00      WT1  H
+ATOM   9885  OH2 TIP3W5823      19.692 -11.148  -9.196  1.00  0.00      WT1  O
+ATOM   9886  H1  TIP3W5823      20.152 -10.915  -8.440  1.00  0.00      WT1  H
+ATOM   9887  H2  TIP3W5823      19.329 -10.310  -9.491  1.00  0.00      WT1  H
+ATOM   9888  OH2 TIP3W5824       9.793 -30.929   3.336  1.00  0.00      WT1  O
+ATOM   9889  H1  TIP3W5824       9.441 -31.849   3.262  1.00  0.00      WT1  H
+ATOM   9890  H2  TIP3W5824       9.640 -30.608   4.216  1.00  0.00      WT1  H
+ATOM   9891  OH2 TIP3W5825       5.929  31.712  -3.179  1.00  0.00      WT1  O
+ATOM   9892  H1  TIP3W5825       6.065  31.297  -2.311  1.00  0.00      WT1  H
+ATOM   9893  H2  TIP3W5825       6.837  31.914  -3.429  1.00  0.00      WT1  H
+ATOM   9894  OH2 TIP3W5826      19.823 -21.305   2.723  1.00  0.00      WT1  O
+ATOM   9895  H1  TIP3W5826      20.350 -22.070   2.464  1.00  0.00      WT1  H
+ATOM   9896  H2  TIP3W5826      20.282 -20.481   2.323  1.00  0.00      WT1  H
+ATOM   9897  OH2 TIP3W5829      12.635  -5.671  20.426  1.00  0.00      WT1  O
+ATOM   9898  H1  TIP3W5829      11.995  -5.787  21.150  1.00  0.00      WT1  H
+ATOM   9899  H2  TIP3W5829      13.185  -6.466  20.530  1.00  0.00      WT1  H
+ATOM   9900  OH2 TIP3W5832      20.399  -6.950   4.061  1.00  0.00      WT1  O
+ATOM   9901  H1  TIP3W5832      20.757  -7.278   4.935  1.00  0.00      WT1  H
+ATOM   9902  H2  TIP3W5832      19.424  -6.967   4.266  1.00  0.00      WT1  H
+ATOM   9903  OH2 TIP3W5834      11.757 -18.012   7.928  1.00  0.00      WT1  O
+ATOM   9904  H1  TIP3W5834      12.267 -17.562   8.639  1.00  0.00      WT1  H
+ATOM   9905  H2  TIP3W5834      10.975 -18.271   8.404  1.00  0.00      WT1  H
+ATOM   9906  OH2 TIP3W5835       4.024 -14.578  21.899  1.00  0.00      WT1  O
+ATOM   9907  H1  TIP3W5835       4.707 -15.243  21.639  1.00  0.00      WT1  H
+ATOM   9908  H2  TIP3W5835       3.384 -15.056  22.416  1.00  0.00      WT1  H
+ATOM   9909  OH2 TIP3W5839      10.442 -15.700 -18.228  1.00  0.00      WT1  O
+ATOM   9910  H1  TIP3W5839       9.902 -15.407 -17.502  1.00  0.00      WT1  H
+ATOM   9911  H2  TIP3W5839      10.950 -16.379 -17.745  1.00  0.00      WT1  H
+ATOM   9912  OH2 TIP3W5840      13.336  -3.817 -18.493  1.00  0.00      WT1  O
+ATOM   9913  H1  TIP3W5840      12.588  -3.877 -19.108  1.00  0.00      WT1  H
+ATOM   9914  H2  TIP3W5840      13.940  -3.091 -18.848  1.00  0.00      WT1  H
+ATOM   9915  OH2 TIP3W5841      17.197 -29.196 -11.487  1.00  0.00      WT1  O
+ATOM   9916  H1  TIP3W5841      18.009 -28.768 -11.636  1.00  0.00      WT1  H
+ATOM   9917  H2  TIP3W5841      17.291 -29.408 -10.570  1.00  0.00      WT1  H
+ATOM   9918  OH2 TIP3W5842       8.766 -13.816   4.955  1.00  0.00      WT1  O
+ATOM   9919  H1  TIP3W5842       9.065 -14.630   5.357  1.00  0.00      WT1  H
+ATOM   9920  H2  TIP3W5842       8.648 -13.155   5.625  1.00  0.00      WT1  H
+ATOM   9921  OH2 TIP3W5844      17.112 -21.852  -4.173  1.00  0.00      WT1  O
+ATOM   9922  H1  TIP3W5844      16.710 -21.288  -4.813  1.00  0.00      WT1  H
+ATOM   9923  H2  TIP3W5844      16.367 -22.409  -3.862  1.00  0.00      WT1  H
+ATOM   9924  OH2 TIP3W5845      10.360  -7.921   1.940  1.00  0.00      WT1  O
+ATOM   9925  H1  TIP3W5845      10.117  -7.336   2.708  1.00  0.00      WT1  H
+ATOM   9926  H2  TIP3W5845      11.327  -7.802   1.853  1.00  0.00      WT1  H
+ATOM   9927  OH2 TIP3W5846      17.650 -13.185  -5.999  1.00  0.00      WT1  O
+ATOM   9928  H1  TIP3W5846      18.393 -12.574  -5.735  1.00  0.00      WT1  H
+ATOM   9929  H2  TIP3W5846      16.920 -12.824  -5.522  1.00  0.00      WT1  H
+ATOM   9930  OH2 TIP3W5847      19.258   1.051   2.392  1.00  0.00      WT1  O
+ATOM   9931  H1  TIP3W5847      18.716   1.715   2.863  1.00  0.00      WT1  H
+ATOM   9932  H2  TIP3W5847      20.166   1.162   2.626  1.00  0.00      WT1  H
+ATOM   9933  OH2 TIP3W5849       4.151 -18.618  10.624  1.00  0.00      WT1  O
+ATOM   9934  H1  TIP3W5849       4.812 -19.241  10.729  1.00  0.00      WT1  H
+ATOM   9935  H2  TIP3W5849       4.620 -17.803  10.419  1.00  0.00      WT1  H
+ATOM   9936  OH2 TIP3W5860       7.122 -17.122 -12.722  1.00  0.00      WT1  O
+ATOM   9937  H1  TIP3W5860       6.990 -16.915 -11.761  1.00  0.00      WT1  H
+ATOM   9938  H2  TIP3W5860       8.042 -16.893 -12.840  1.00  0.00      WT1  H
+ATOM   9939  OH2 TIP3W5861      14.857  -8.236 -15.383  1.00  0.00      WT1  O
+ATOM   9940  H1  TIP3W5861      14.380  -7.424 -15.598  1.00  0.00      WT1  H
+ATOM   9941  H2  TIP3W5861      14.677  -8.778 -16.163  1.00  0.00      WT1  H
+ATOM   9942  OH2 TIP3W5862      14.647 -12.398 -16.012  1.00  0.00      WT1  O
+ATOM   9943  H1  TIP3W5862      14.510 -13.017 -16.687  1.00  0.00      WT1  H
+ATOM   9944  H2  TIP3W5862      15.380 -12.748 -15.464  1.00  0.00      WT1  H
+ATOM   9945  OH2 TIP3W5864       7.166 -12.530   7.117  1.00  0.00      WT1  O
+ATOM   9946  H1  TIP3W5864       6.538 -13.098   6.570  1.00  0.00      WT1  H
+ATOM   9947  H2  TIP3W5864       6.610 -11.818   7.463  1.00  0.00      WT1  H
+ATOM   9948  OH2 TIP3W5865      14.093 -19.402  -2.078  1.00  0.00      WT1  O
+ATOM   9949  H1  TIP3W5865      13.646 -20.313  -2.130  1.00  0.00      WT1  H
+ATOM   9950  H2  TIP3W5865      13.810 -18.929  -2.865  1.00  0.00      WT1  H
+ATOM   9951  OH2 TIP3W5867      18.344 -23.570   3.877  1.00  0.00      WT1  O
+ATOM   9952  H1  TIP3W5867      18.855 -22.923   3.439  1.00  0.00      WT1  H
+ATOM   9953  H2  TIP3W5867      18.157 -24.290   3.249  1.00  0.00      WT1  H
+ATOM   9954  OH2 TIP3W5868      12.074 -13.625   5.184  1.00  0.00      WT1  O
+ATOM   9955  H1  TIP3W5868      12.867 -14.023   5.610  1.00  0.00      WT1  H
+ATOM   9956  H2  TIP3W5868      11.392 -14.291   5.417  1.00  0.00      WT1  H
+ATOM   9957  OH2 TIP3W5869      18.047 -13.959  -2.848  1.00  0.00      WT1  O
+ATOM   9958  H1  TIP3W5869      17.774 -13.248  -2.227  1.00  0.00      WT1  H
+ATOM   9959  H2  TIP3W5869      17.929 -13.486  -3.685  1.00  0.00      WT1  H
+ATOM   9960  OH2 TIP3W5870      -0.737  -1.196  16.115  1.00  0.00      WT1  O
+ATOM   9961  H1  TIP3W5870      -0.905  -2.163  16.154  1.00  0.00      WT1  H
+ATOM   9962  H2  TIP3W5870       0.233  -1.185  16.307  1.00  0.00      WT1  H
+ATOM   9963  OH2 TIP3W5873      17.616 -23.563   8.839  1.00  0.00      WT1  O
+ATOM   9964  H1  TIP3W5873      16.789 -23.129   9.061  1.00  0.00      WT1  H
+ATOM   9965  H2  TIP3W5873      17.586 -24.272   9.491  1.00  0.00      WT1  H
+ATOM   9966  OH2 TIP3W5881      12.858 -22.514 -19.059  1.00  0.00      WT1  O
+ATOM   9967  H1  TIP3W5881      12.312 -22.222 -18.361  1.00  0.00      WT1  H
+ATOM   9968  H2  TIP3W5881      13.058 -23.413 -18.646  1.00  0.00      WT1  H
+ATOM   9969  OH2 TIP3W5884      16.690 -27.485 -14.284  1.00  0.00      WT1  O
+ATOM   9970  H1  TIP3W5884      16.767 -26.741 -14.870  1.00  0.00      WT1  H
+ATOM   9971  H2  TIP3W5884      17.387 -27.299 -13.657  1.00  0.00      WT1  H
+ATOM   9972  OH2 TIP3W5887      21.517  -2.103 -14.838  1.00  0.00      WT1  O
+ATOM   9973  H1  TIP3W5887      21.153  -2.049 -13.947  1.00  0.00      WT1  H
+ATOM   9974  H2  TIP3W5887      22.063  -1.348 -14.914  1.00  0.00      WT1  H
+ATOM   9975  OH2 TIP3W5889      13.698 -19.239 -13.246  1.00  0.00      WT1  O
+ATOM   9976  H1  TIP3W5889      13.685 -20.119 -12.755  1.00  0.00      WT1  H
+ATOM   9977  H2  TIP3W5889      12.948 -19.357 -13.897  1.00  0.00      WT1  H
+ATOM   9978  OH2 TIP3W5890      14.101 -17.663  12.647  1.00  0.00      WT1  O
+ATOM   9979  H1  TIP3W5890      14.741 -17.656  11.965  1.00  0.00      WT1  H
+ATOM   9980  H2  TIP3W5890      14.491 -17.108  13.333  1.00  0.00      WT1  H
+ATOM   9981  OH2 TIP3W5891      19.727  -7.583   9.733  1.00  0.00      WT1  O
+ATOM   9982  H1  TIP3W5891      18.883  -7.875   9.877  1.00  0.00      WT1  H
+ATOM   9983  H2  TIP3W5891      20.128  -8.312   9.205  1.00  0.00      WT1  H
+ATOM   9984  OH2 TIP3W5897      17.224 -20.720  19.260  1.00  0.00      WT1  O
+ATOM   9985  H1  TIP3W5897      17.460 -20.282  18.425  1.00  0.00      WT1  H
+ATOM   9986  H2  TIP3W5897      16.279 -20.429  19.459  1.00  0.00      WT1  H
+ATOM   9987  OH2 TIP3W5899      -0.429  -6.098 -12.539  1.00  0.00      WT1  O
+ATOM   9988  H1  TIP3W5899      -0.473  -7.067 -12.604  1.00  0.00      WT1  H
+ATOM   9989  H2  TIP3W5899      -1.237  -5.840 -13.081  1.00  0.00      WT1  H
+ATOM   9990  OH2 TIP3W5901      -0.885 -16.203 -11.381  1.00  0.00      WT1  O
+ATOM   9991  H1  TIP3W5901      -1.346 -17.129 -11.516  1.00  0.00      WT1  H
+ATOM   9992  H2  TIP3W5901      -0.440 -16.414 -10.592  1.00  0.00      WT1  H
+ATOM   9993  OH2 TIP3W5903      20.342  -4.330 -16.166  1.00  0.00      WT1  O
+ATOM   9994  H1  TIP3W5903      20.828  -4.565 -17.012  1.00  0.00      WT1  H
+ATOM   9995  H2  TIP3W5903      20.833  -3.520 -15.794  1.00  0.00      WT1  H
+ATOM   9996  OH2 TIP3W5904      21.584   3.867 -16.583  1.00  0.00      WT1  O
+ATOM   9997  H1  TIP3W5904      22.486   3.697 -16.861  1.00  0.00      WT1  H
+ATOM   9998  H2  TIP3W5904      21.688   4.376 -15.792  1.00  0.00      WT1  H
+ATOM   9999  OH2 TIP3W5906      11.731  -3.802  -3.270  1.00  0.00      WT1  O
+ATOM  10000  H1  TIP3W5906      11.096  -3.348  -3.889  1.00  0.00      WT1  H
+ATOM  10001  H2  TIP3W5906      11.466  -3.361  -2.495  1.00  0.00      WT1  H
+ATOM  10002  OH2 TIP3W5907      17.132 -12.545   3.625  1.00  0.00      WT1  O
+ATOM  10003  H1  TIP3W5907      17.342 -12.690   4.545  1.00  0.00      WT1  H
+ATOM  10004  H2  TIP3W5907      16.839 -11.628   3.577  1.00  0.00      WT1  H
+ATOM  10005  OH2 TIP3W5908      20.668   6.570   4.188  1.00  0.00      WT1  O
+ATOM  10006  H1  TIP3W5908      21.596   6.197   4.002  1.00  0.00      WT1  H
+ATOM  10007  H2  TIP3W5908      20.123   5.987   3.602  1.00  0.00      WT1  H
+ATOM  10008  OH2 TIP3W5909      19.506 -16.499 -10.463  1.00  0.00      WT1  O
+ATOM  10009  H1  TIP3W5909      19.794 -15.622 -10.814  1.00  0.00      WT1  H
+ATOM  10010  H2  TIP3W5909      19.742 -16.401  -9.510  1.00  0.00      WT1  H
+ATOM  10011  OH2 TIP3W5910       8.058  -5.541   5.392  1.00  0.00      WT1  O
+ATOM  10012  H1  TIP3W5910       8.766  -5.716   5.978  1.00  0.00      WT1  H
+ATOM  10013  H2  TIP3W5910       8.554  -5.078   4.719  1.00  0.00      WT1  H
+ATOM  10014  OH2 TIP3W5911      11.438 -12.340  -1.746  1.00  0.00      WT1  O
+ATOM  10015  H1  TIP3W5911      11.958 -11.612  -1.486  1.00  0.00      WT1  H
+ATOM  10016  H2  TIP3W5911      10.481 -11.905  -1.708  1.00  0.00      WT1  H
+ATOM  10017  OH2 TIP3W5914      15.885 -21.535  16.689  1.00  0.00      WT1  O
+ATOM  10018  H1  TIP3W5914      16.804 -21.908  16.571  1.00  0.00      WT1  H
+ATOM  10019  H2  TIP3W5914      15.882 -20.810  16.070  1.00  0.00      WT1  H
+ATOM  10020  OH2 TIP3W5919      16.773  -9.791  21.347  1.00  0.00      WT1  O
+ATOM  10021  H1  TIP3W5919      16.268  -9.773  22.181  1.00  0.00      WT1  H
+ATOM  10022  H2  TIP3W5919      16.530 -10.700  20.932  1.00  0.00      WT1  H
+ATOM  10023  OH2 TIP3W5920      11.924 -18.701 -17.636  1.00  0.00      WT1  O
+ATOM  10024  H1  TIP3W5920      12.176 -18.623 -18.551  1.00  0.00      WT1  H
+ATOM  10025  H2  TIP3W5920      11.529 -19.625 -17.589  1.00  0.00      WT1  H
+ATOM  10026  OH2 TIP3W5924      14.547  -6.124  -0.755  1.00  0.00      WT1  O
+ATOM  10027  H1  TIP3W5924      14.919  -5.218  -0.856  1.00  0.00      WT1  H
+ATOM  10028  H2  TIP3W5924      14.326  -6.386  -1.718  1.00  0.00      WT1  H
+ATOM  10029  OH2 TIP3W5925       7.530   5.723 -20.430  1.00  0.00      WT1  O
+ATOM  10030  H1  TIP3W5925       8.153   5.556 -19.726  1.00  0.00      WT1  H
+ATOM  10031  H2  TIP3W5925       7.228   4.814 -20.620  1.00  0.00      WT1  H
+ATOM  10032  OH2 TIP3W5926      19.100 -17.586 -13.033  1.00  0.00      WT1  O
+ATOM  10033  H1  TIP3W5926      19.261 -17.271 -12.103  1.00  0.00      WT1  H
+ATOM  10034  H2  TIP3W5926      18.188 -17.927 -12.956  1.00  0.00      WT1  H
+ATOM  10035  OH2 TIP3W5927      17.118   8.789 -13.963  1.00  0.00      WT1  O
+ATOM  10036  H1  TIP3W5927      16.613   9.153 -14.692  1.00  0.00      WT1  H
+ATOM  10037  H2  TIP3W5927      18.004   8.731 -14.372  1.00  0.00      WT1  H
+ATOM  10038  OH2 TIP3W5928      17.778  19.857  -3.928  1.00  0.00      WT1  O
+ATOM  10039  H1  TIP3W5928      16.901  19.297  -3.882  1.00  0.00      WT1  H
+ATOM  10040  H2  TIP3W5928      17.856  20.175  -3.012  1.00  0.00      WT1  H
+ATOM  10041  OH2 TIP3W5929      17.470 -21.869   6.480  1.00  0.00      WT1  O
+ATOM  10042  H1  TIP3W5929      17.072 -22.547   6.941  1.00  0.00      WT1  H
+ATOM  10043  H2  TIP3W5929      17.022 -21.868   5.641  1.00  0.00      WT1  H
+ATOM  10044  OH2 TIP3W5930       7.789   5.441   1.320  1.00  0.00      WT1  O
+ATOM  10045  H1  TIP3W5930       8.161   5.881   2.143  1.00  0.00      WT1  H
+ATOM  10046  H2  TIP3W5930       7.491   6.132   0.755  1.00  0.00      WT1  H
+ATOM  10047  OH2 TIP3W5932      13.078  -7.572   1.118  1.00  0.00      WT1  O
+ATOM  10048  H1  TIP3W5932      13.623  -7.194   0.461  1.00  0.00      WT1  H
+ATOM  10049  H2  TIP3W5932      13.632  -7.313   1.860  1.00  0.00      WT1  H
+ATOM  10050  OH2 TIP3W5933       8.442   4.623  17.788  1.00  0.00      WT1  O
+ATOM  10051  H1  TIP3W5933       8.256   5.506  18.147  1.00  0.00      WT1  H
+ATOM  10052  H2  TIP3W5933       9.413   4.647  17.649  1.00  0.00      WT1  H
+ATOM  10053  OH2 TIP3W5935       7.895  -2.529   8.033  1.00  0.00      WT1  O
+ATOM  10054  H1  TIP3W5935       8.639  -2.237   8.650  1.00  0.00      WT1  H
+ATOM  10055  H2  TIP3W5935       8.211  -2.233   7.099  1.00  0.00      WT1  H
+ATOM  10056  OH2 TIP3W5941      13.341   5.159  -7.036  1.00  0.00      WT1  O
+ATOM  10057  H1  TIP3W5941      12.925   5.383  -6.178  1.00  0.00      WT1  H
+ATOM  10058  H2  TIP3W5941      13.077   4.280  -7.292  1.00  0.00      WT1  H
+ATOM  10059  OH2 TIP3W5950      18.738  14.799 -15.557  1.00  0.00      WT1  O
+ATOM  10060  H1  TIP3W5950      19.635  14.958 -15.733  1.00  0.00      WT1  H
+ATOM  10061  H2  TIP3W5950      18.364  14.871 -16.477  1.00  0.00      WT1  H
+ATOM  10062  OH2 TIP3W5952      20.561  -6.981  14.157  1.00  0.00      WT1  O
+ATOM  10063  H1  TIP3W5952      20.978  -7.862  13.938  1.00  0.00      WT1  H
+ATOM  10064  H2  TIP3W5952      20.603  -6.521  13.311  1.00  0.00      WT1  H
+ATOM  10065  OH2 TIP3W5954      14.786 -14.217  18.330  1.00  0.00      WT1  O
+ATOM  10066  H1  TIP3W5954      15.744 -14.526  18.217  1.00  0.00      WT1  H
+ATOM  10067  H2  TIP3W5954      14.517 -14.522  19.189  1.00  0.00      WT1  H
+ATOM  10068  OH2 TIP3W5962      18.002  13.468  20.467  1.00  0.00      WT1  O
+ATOM  10069  H1  TIP3W5962      18.911  13.122  20.506  1.00  0.00      WT1  H
+ATOM  10070  H2  TIP3W5962      18.008  14.067  19.692  1.00  0.00      WT1  H
+ATOM  10071  OH2 TIP3W5965      21.577  -4.473 -18.439  1.00  0.00      WT1  O
+ATOM  10072  H1  TIP3W5965      20.911  -4.832 -19.118  1.00  0.00      WT1  H
+ATOM  10073  H2  TIP3W5965      21.481  -3.480 -18.430  1.00  0.00      WT1  H
+ATOM  10074  OH2 TIP3W5967      17.960  10.490   3.024  1.00  0.00      WT1  O
+ATOM  10075  H1  TIP3W5967      17.353   9.868   2.582  1.00  0.00      WT1  H
+ATOM  10076  H2  TIP3W5967      17.451  10.834   3.791  1.00  0.00      WT1  H
+ATOM  10077  OH2 TIP3W5969      15.570  16.210 -11.796  1.00  0.00      WT1  O
+ATOM  10078  H1  TIP3W5969      14.854  15.874 -12.357  1.00  0.00      WT1  H
+ATOM  10079  H2  TIP3W5969      16.395  16.088 -12.300  1.00  0.00      WT1  H
+ATOM  10080  OH2 TIP3W5970      13.555  19.645  -2.202  1.00  0.00      WT1  O
+ATOM  10081  H1  TIP3W5970      13.964  20.149  -1.478  1.00  0.00      WT1  H
+ATOM  10082  H2  TIP3W5970      14.151  19.549  -2.921  1.00  0.00      WT1  H
+ATOM  10083  OH2 TIP3W5971      16.506  -4.794   9.324  1.00  0.00      WT1  O
+ATOM  10084  H1  TIP3W5971      16.145  -4.433  10.113  1.00  0.00      WT1  H
+ATOM  10085  H2  TIP3W5971      17.488  -4.491   9.367  1.00  0.00      WT1  H
+ATOM  10086  OH2 TIP3W5972      14.272  -5.295   2.824  1.00  0.00      WT1  O
+ATOM  10087  H1  TIP3W5972      13.869  -4.508   3.261  1.00  0.00      WT1  H
+ATOM  10088  H2  TIP3W5972      14.898  -4.863   2.259  1.00  0.00      WT1  H
+ATOM  10089  OH2 TIP3W5973      13.110   1.864  11.084  1.00  0.00      WT1  O
+ATOM  10090  H1  TIP3W5973      13.284   1.061  10.525  1.00  0.00      WT1  H
+ATOM  10091  H2  TIP3W5973      13.920   2.312  10.983  1.00  0.00      WT1  H
+ATOM  10092  OH2 TIP3W5975      20.824 -10.505  20.007  1.00  0.00      WT1  O
+ATOM  10093  H1  TIP3W5975      21.024  -9.555  20.266  1.00  0.00      WT1  H
+ATOM  10094  H2  TIP3W5975      20.405 -10.772  20.819  1.00  0.00      WT1  H
+ATOM  10095  OH2 TIP3W5976      14.945   7.763   8.925  1.00  0.00      WT1  O
+ATOM  10096  H1  TIP3W5976      14.082   7.714   8.477  1.00  0.00      WT1  H
+ATOM  10097  H2  TIP3W5976      15.481   8.210   8.234  1.00  0.00      WT1  H
+ATOM  10098  OH2 TIP3W5977      15.879  -0.619  12.556  1.00  0.00      WT1  O
+ATOM  10099  H1  TIP3W5977      15.205  -0.819  11.842  1.00  0.00      WT1  H
+ATOM  10100  H2  TIP3W5977      15.458  -1.106  13.309  1.00  0.00      WT1  H
+ATOM  10101  OH2 TIP3W5984      16.443   6.186  19.873  1.00  0.00      WT1  O
+ATOM  10102  H1  TIP3W5984      17.006   5.577  20.362  1.00  0.00      WT1  H
+ATOM  10103  H2  TIP3W5984      15.602   6.120  20.422  1.00  0.00      WT1  H
+ATOM  10104  OH2 TIP3W5986      21.362   7.811 -15.414  1.00  0.00      WT1  O
+ATOM  10105  H1  TIP3W5986      20.646   8.413 -15.586  1.00  0.00      WT1  H
+ATOM  10106  H2  TIP3W5986      20.929   7.028 -15.065  1.00  0.00      WT1  H
+ATOM  10107  OH2 TIP3W5987      12.965  12.652 -14.121  1.00  0.00      WT1  O
+ATOM  10108  H1  TIP3W5987      12.302  12.503 -13.470  1.00  0.00      WT1  H
+ATOM  10109  H2  TIP3W5987      12.405  12.635 -14.949  1.00  0.00      WT1  H
+ATOM  10110  OH2 TIP3W5988      18.445  -0.968 -12.987  1.00  0.00      WT1  O
+ATOM  10111  H1  TIP3W5988      17.895  -0.206 -13.316  1.00  0.00      WT1  H
+ATOM  10112  H2  TIP3W5988      18.998  -0.556 -12.281  1.00  0.00      WT1  H
+ATOM  10113  OH2 TIP3W5989       3.372   4.705 -12.659  1.00  0.00      WT1  O
+ATOM  10114  H1  TIP3W5989       3.877   4.668 -13.497  1.00  0.00      WT1  H
+ATOM  10115  H2  TIP3W5989       3.533   5.614 -12.364  1.00  0.00      WT1  H
+ATOM  10116  OH2 TIP3W5990      11.942  16.836 -17.290  1.00  0.00      WT1  O
+ATOM  10117  H1  TIP3W5990      11.520  16.373 -16.545  1.00  0.00      WT1  H
+ATOM  10118  H2  TIP3W5990      11.202  17.188 -17.812  1.00  0.00      WT1  H
+ATOM  10119  OH2 TIP3W5991       5.979  19.184  -8.256  1.00  0.00      WT1  O
+ATOM  10120  H1  TIP3W5991       5.192  19.190  -8.803  1.00  0.00      WT1  H
+ATOM  10121  H2  TIP3W5991       6.010  20.102  -7.863  1.00  0.00      WT1  H
+ATOM  10122  OH2 TIP3W5992      10.475   4.134  -3.123  1.00  0.00      WT1  O
+ATOM  10123  H1  TIP3W5992       9.581   4.043  -3.432  1.00  0.00      WT1  H
+ATOM  10124  H2  TIP3W5992      10.673   3.216  -2.862  1.00  0.00      WT1  H
+ATOM  10125  OH2 TIP3W5993       5.677   3.857   6.027  1.00  0.00      WT1  O
+ATOM  10126  H1  TIP3W5993       6.445   3.919   6.586  1.00  0.00      WT1  H
+ATOM  10127  H2  TIP3W5993       5.225   3.048   6.398  1.00  0.00      WT1  H
+ATOM  10128  OH2 TIP3W5996      13.445  -3.067  10.889  1.00  0.00      WT1  O
+ATOM  10129  H1  TIP3W5996      14.123  -3.455  11.426  1.00  0.00      WT1  H
+ATOM  10130  H2  TIP3W5996      12.633  -3.107  11.355  1.00  0.00      WT1  H
+ATOM  10131  OH2 TIP3W6000      18.455   8.013  19.788  1.00  0.00      WT1  O
+ATOM  10132  H1  TIP3W6000      18.361   8.623  19.034  1.00  0.00      WT1  H
+ATOM  10133  H2  TIP3W6000      17.703   7.448  19.691  1.00  0.00      WT1  H
+ATOM  10134  OH2 TIP3W6008      17.507   2.388   7.792  1.00  0.00      WT1  O
+ATOM  10135  H1  TIP3W6008      17.636   2.950   8.538  1.00  0.00      WT1  H
+ATOM  10136  H2  TIP3W6008      16.637   2.719   7.443  1.00  0.00      WT1  H
+ATOM  10137  OH2 TIP3W6011      16.497  19.191  -7.434  1.00  0.00      WT1  O
+ATOM  10138  H1  TIP3W6011      16.633  18.221  -7.336  1.00  0.00      WT1  H
+ATOM  10139  H2  TIP3W6011      16.473  19.316  -8.404  1.00  0.00      WT1  H
+ATOM  10140  OH2 TIP3W6012      16.384   7.529   4.862  1.00  0.00      WT1  O
+ATOM  10141  H1  TIP3W6012      17.281   7.391   5.190  1.00  0.00      WT1  H
+ATOM  10142  H2  TIP3W6012      16.491   7.128   3.960  1.00  0.00      WT1  H
+ATOM  10143  OH2 TIP3W6014      11.286  10.410  -4.147  1.00  0.00      WT1  O
+ATOM  10144  H1  TIP3W6014      11.914   9.879  -4.704  1.00  0.00      WT1  H
+ATOM  10145  H2  TIP3W6014      10.428  10.010  -4.244  1.00  0.00      WT1  H
+ATOM  10146  OH2 TIP3W6015      15.098  17.832   0.055  1.00  0.00      WT1  O
+ATOM  10147  H1  TIP3W6015      14.562  18.569  -0.201  1.00  0.00      WT1  H
+ATOM  10148  H2  TIP3W6015      15.044  17.286  -0.745  1.00  0.00      WT1  H
+ATOM  10149  OH2 TIP3W6016      22.265   1.872  17.192  1.00  0.00      WT1  O
+ATOM  10150  H1  TIP3W6016      21.873   1.572  18.066  1.00  0.00      WT1  H
+ATOM  10151  H2  TIP3W6016      22.374   1.050  16.646  1.00  0.00      WT1  H
+ATOM  10152  OH2 TIP3W6019      11.249  -0.609  -4.914  1.00  0.00      WT1  O
+ATOM  10153  H1  TIP3W6019      12.131  -0.629  -5.251  1.00  0.00      WT1  H
+ATOM  10154  H2  TIP3W6019      10.923  -1.458  -5.310  1.00  0.00      WT1  H
+ATOM  10155  OH2 TIP3W6021      -1.511  10.598   9.653  1.00  0.00      WT1  O
+ATOM  10156  H1  TIP3W6021      -2.159  11.191  10.047  1.00  0.00      WT1  H
+ATOM  10157  H2  TIP3W6021      -1.937   9.704   9.814  1.00  0.00      WT1  H
+ATOM  10158  OH2 TIP3W6022      14.926  12.674  20.956  1.00  0.00      WT1  O
+ATOM  10159  H1  TIP3W6022      14.467  12.683  21.774  1.00  0.00      WT1  H
+ATOM  10160  H2  TIP3W6022      14.952  13.575  20.684  1.00  0.00      WT1  H
+ATOM  10161  OH2 TIP3W6030      21.938  25.390 -10.785  1.00  0.00      WT1  O
+ATOM  10162  H1  TIP3W6030      21.477  24.624 -10.354  1.00  0.00      WT1  H
+ATOM  10163  H2  TIP3W6030      21.557  26.155 -10.325  1.00  0.00      WT1  H
+ATOM  10164  OH2 TIP3W6033      13.791  20.123   7.483  1.00  0.00      WT1  O
+ATOM  10165  H1  TIP3W6033      13.755  19.650   8.367  1.00  0.00      WT1  H
+ATOM  10166  H2  TIP3W6033      12.869  20.537   7.428  1.00  0.00      WT1  H
+ATOM  10167  OH2 TIP3W6034      17.539  15.115  -3.199  1.00  0.00      WT1  O
+ATOM  10168  H1  TIP3W6034      18.175  15.576  -2.605  1.00  0.00      WT1  H
+ATOM  10169  H2  TIP3W6034      18.014  14.311  -3.426  1.00  0.00      WT1  H
+ATOM  10170  OH2 TIP3W6036      15.938  -0.100  -2.968  1.00  0.00      WT1  O
+ATOM  10171  H1  TIP3W6036      16.011   0.005  -1.969  1.00  0.00      WT1  H
+ATOM  10172  H2  TIP3W6036      15.106  -0.580  -3.082  1.00  0.00      WT1  H
+ATOM  10173  OH2 TIP3W6038      19.291  10.486  14.470  1.00  0.00      WT1  O
+ATOM  10174  H1  TIP3W6038      19.573  10.824  13.598  1.00  0.00      WT1  H
+ATOM  10175  H2  TIP3W6038      19.805   9.685  14.608  1.00  0.00      WT1  H
+ATOM  10176  OH2 TIP3W6039      12.764   1.669   4.887  1.00  0.00      WT1  O
+ATOM  10177  H1  TIP3W6039      13.430   1.729   4.119  1.00  0.00      WT1  H
+ATOM  10178  H2  TIP3W6039      11.888   1.638   4.379  1.00  0.00      WT1  H
+ATOM  10179  OH2 TIP3W6041      13.440  13.599  11.710  1.00  0.00      WT1  O
+ATOM  10180  H1  TIP3W6041      12.785  13.342  10.993  1.00  0.00      WT1  H
+ATOM  10181  H2  TIP3W6041      13.714  12.834  12.287  1.00  0.00      WT1  H
+ATOM  10182  OH2 TIP3W6046      20.248   6.234 -17.823  1.00  0.00      WT1  O
+ATOM  10183  H1  TIP3W6046      19.515   6.419 -17.134  1.00  0.00      WT1  H
+ATOM  10184  H2  TIP3W6046      20.734   5.466 -17.446  1.00  0.00      WT1  H
+ATOM  10185  OH2 TIP3W6048      12.650   0.138 -18.249  1.00  0.00      WT1  O
+ATOM  10186  H1  TIP3W6048      11.788  -0.229 -18.030  1.00  0.00      WT1  H
+ATOM  10187  H2  TIP3W6048      12.489   1.103 -18.056  1.00  0.00      WT1  H
+ATOM  10188  OH2 TIP3W6050      20.950  22.810 -21.711  1.00  0.00      WT1  O
+ATOM  10189  H1  TIP3W6050      20.336  22.377 -22.323  1.00  0.00      WT1  H
+ATOM  10190  H2  TIP3W6050      21.717  22.960 -22.273  1.00  0.00      WT1  H
+ATOM  10191  OH2 TIP3W6051       7.403  22.068 -11.997  1.00  0.00      WT1  O
+ATOM  10192  H1  TIP3W6051       7.235  21.202 -12.400  1.00  0.00      WT1  H
+ATOM  10193  H2  TIP3W6051       6.866  22.754 -12.495  1.00  0.00      WT1  H
+ATOM  10194  OH2 TIP3W6052      -1.693  23.353   2.365  1.00  0.00      WT1  O
+ATOM  10195  H1  TIP3W6052      -2.471  22.686   2.387  1.00  0.00      WT1  H
+ATOM  10196  H2  TIP3W6052      -1.080  22.871   1.784  1.00  0.00      WT1  H
+ATOM  10197  OH2 TIP3W6056      10.082  30.576   1.799  1.00  0.00      WT1  O
+ATOM  10198  H1  TIP3W6056      10.313  30.259   2.706  1.00  0.00      WT1  H
+ATOM  10199  H2  TIP3W6056       9.278  31.128   2.022  1.00  0.00      WT1  H
+ATOM  10200  OH2 TIP3W6057      18.036   5.338  17.463  1.00  0.00      WT1  O
+ATOM  10201  H1  TIP3W6057      17.354   5.524  18.095  1.00  0.00      WT1  H
+ATOM  10202  H2  TIP3W6057      17.531   4.877  16.676  1.00  0.00      WT1  H
+ATOM  10203  OH2 TIP3W6060      21.544   5.406  15.874  1.00  0.00      WT1  O
+ATOM  10204  H1  TIP3W6060      21.730   6.388  15.647  1.00  0.00      WT1  H
+ATOM  10205  H2  TIP3W6060      21.563   5.456  16.858  1.00  0.00      WT1  H
+ATOM  10206  OH2 TIP3W6061       1.274   8.727  21.733  1.00  0.00      WT1  O
+ATOM  10207  H1  TIP3W6061       2.036   9.072  21.194  1.00  0.00      WT1  H
+ATOM  10208  H2  TIP3W6061       1.675   8.212  22.463  1.00  0.00      WT1  H
+ATOM  10209  OH2 TIP3W6071      21.354  18.612 -16.492  1.00  0.00      WT1  O
+ATOM  10210  H1  TIP3W6071      20.851  18.865 -15.723  1.00  0.00      WT1  H
+ATOM  10211  H2  TIP3W6071      22.218  19.021 -16.436  1.00  0.00      WT1  H
+ATOM  10212  OH2 TIP3W6073      11.494  23.567 -12.368  1.00  0.00      WT1  O
+ATOM  10213  H1  TIP3W6073      11.312  22.915 -11.678  1.00  0.00      WT1  H
+ATOM  10214  H2  TIP3W6073      11.249  24.377 -11.941  1.00  0.00      WT1  H
+ATOM  10215  OH2 TIP3W6074      16.386  28.920 -15.165  1.00  0.00      WT1  O
+ATOM  10216  H1  TIP3W6074      15.951  29.246 -14.321  1.00  0.00      WT1  H
+ATOM  10217  H2  TIP3W6074      17.134  29.452 -15.245  1.00  0.00      WT1  H
+ATOM  10218  OH2 TIP3W6076      18.444  23.982   2.137  1.00  0.00      WT1  O
+ATOM  10219  H1  TIP3W6076      17.912  23.227   2.241  1.00  0.00      WT1  H
+ATOM  10220  H2  TIP3W6076      18.333  24.369   3.000  1.00  0.00      WT1  H
+ATOM  10221  OH2 TIP3W6077       1.499  27.268  -3.962  1.00  0.00      WT1  O
+ATOM  10222  H1  TIP3W6077       0.958  27.913  -4.443  1.00  0.00      WT1  H
+ATOM  10223  H2  TIP3W6077       2.028  27.852  -3.374  1.00  0.00      WT1  H
+ATOM  10224  OH2 TIP3W6078      20.257  25.111   4.311  1.00  0.00      WT1  O
+ATOM  10225  H1  TIP3W6078      19.502  24.602   4.657  1.00  0.00      WT1  H
+ATOM  10226  H2  TIP3W6078      20.349  25.866   4.867  1.00  0.00      WT1  H
+ATOM  10227  OH2 TIP3W6079       2.363  20.887  -8.089  1.00  0.00      WT1  O
+ATOM  10228  H1  TIP3W6079       2.711  21.400  -7.338  1.00  0.00      WT1  H
+ATOM  10229  H2  TIP3W6079       2.359  21.608  -8.797  1.00  0.00      WT1  H
+ATOM  10230  OH2 TIP3W6080      17.939   3.570  20.778  1.00  0.00      WT1  O
+ATOM  10231  H1  TIP3W6080      17.428   2.804  20.454  1.00  0.00      WT1  H
+ATOM  10232  H2  TIP3W6080      18.561   3.113  21.307  1.00  0.00      WT1  H
+ATOM  10233  OH2 TIP3W6082      13.379  12.191   3.498  1.00  0.00      WT1  O
+ATOM  10234  H1  TIP3W6082      12.436  12.120   3.712  1.00  0.00      WT1  H
+ATOM  10235  H2  TIP3W6082      13.416  11.842   2.597  1.00  0.00      WT1  H
+ATOM  10236  OH2 TIP3W6084      14.747  20.059  17.704  1.00  0.00      WT1  O
+ATOM  10237  H1  TIP3W6084      15.148  20.301  18.588  1.00  0.00      WT1  H
+ATOM  10238  H2  TIP3W6084      13.795  20.004  17.873  1.00  0.00      WT1  H
+ATOM  10239  OH2 TIP3W6086      10.316  26.268  20.083  1.00  0.00      WT1  O
+ATOM  10240  H1  TIP3W6086       9.693  25.757  19.516  1.00  0.00      WT1  H
+ATOM  10241  H2  TIP3W6086      11.079  25.721  20.070  1.00  0.00      WT1  H
+ATOM  10242  OH2 TIP3W6090      21.155  -2.894 -20.756  1.00  0.00      WT1  O
+ATOM  10243  H1  TIP3W6090      21.479  -2.347 -20.028  1.00  0.00      WT1  H
+ATOM  10244  H2  TIP3W6090      21.337  -2.290 -21.483  1.00  0.00      WT1  H
+ATOM  10245  OH2 TIP3W6091      21.137 -30.075 -22.073  1.00  0.00      WT1  O
+ATOM  10246  H1  TIP3W6091      22.033 -29.980 -21.847  1.00  0.00      WT1  H
+ATOM  10247  H2  TIP3W6091      20.744 -29.432 -21.560  1.00  0.00      WT1  H
+ATOM  10248  OH2 TIP3W6092      15.659  23.651 -21.417  1.00  0.00      WT1  O
+ATOM  10249  H1  TIP3W6092      15.818  23.005 -20.699  1.00  0.00      WT1  H
+ATOM  10250  H2  TIP3W6092      16.255  23.253 -22.135  1.00  0.00      WT1  H
+ATOM  10251  OH2 TIP3W6099       3.578  21.610   0.384  1.00  0.00      WT1  O
+ATOM  10252  H1  TIP3W6099       4.389  21.213   0.756  1.00  0.00      WT1  H
+ATOM  10253  H2  TIP3W6099       2.909  21.129   0.884  1.00  0.00      WT1  H
+ATOM  10254  OH2 TIP3W6100      14.145  25.627  -1.953  1.00  0.00      WT1  O
+ATOM  10255  H1  TIP3W6100      14.768  26.379  -1.894  1.00  0.00      WT1  H
+ATOM  10256  H2  TIP3W6100      14.650  24.964  -2.421  1.00  0.00      WT1  H
+ATOM  10257  OH2 TIP3W6102      20.009  22.600  -4.009  1.00  0.00      WT1  O
+ATOM  10258  H1  TIP3W6102      20.342  23.372  -3.623  1.00  0.00      WT1  H
+ATOM  10259  H2  TIP3W6102      20.137  21.907  -3.247  1.00  0.00      WT1  H
+ATOM  10260  OH2 TIP3W6104      18.180  17.397  16.282  1.00  0.00      WT1  O
+ATOM  10261  H1  TIP3W6104      18.284  17.305  15.270  1.00  0.00      WT1  H
+ATOM  10262  H2  TIP3W6104      17.317  17.818  16.385  1.00  0.00      WT1  H
+ATOM  10263  OH2 TIP3W6110      16.009 -30.623 -21.949  1.00  0.00      WT1  O
+ATOM  10264  H1  TIP3W6110      15.914 -31.102 -22.781  1.00  0.00      WT1  H
+ATOM  10265  H2  TIP3W6110      16.840 -30.192 -22.154  1.00  0.00      WT1  H
+ATOM  10266  OH2 TIP3W6112       5.751  26.238 -17.077  1.00  0.00      WT1  O
+ATOM  10267  H1  TIP3W6112       6.530  25.725 -16.959  1.00  0.00      WT1  H
+ATOM  10268  H2  TIP3W6112       5.550  26.460 -16.154  1.00  0.00      WT1  H
+ATOM  10269  OH2 TIP3W6113      13.446  26.832 -10.940  1.00  0.00      WT1  O
+ATOM  10270  H1  TIP3W6113      13.137  27.755 -10.721  1.00  0.00      WT1  H
+ATOM  10271  H2  TIP3W6113      12.681  26.326 -10.627  1.00  0.00      WT1  H
+ATOM  10272  OH2 TIP3W6115      17.049  28.159  -4.879  1.00  0.00      WT1  O
+ATOM  10273  H1  TIP3W6115      17.922  27.929  -5.232  1.00  0.00      WT1  H
+ATOM  10274  H2  TIP3W6115      16.678  28.822  -5.397  1.00  0.00      WT1  H
+ATOM  10275  OH2 TIP3W6117      15.598   5.672 -20.488  1.00  0.00      WT1  O
+ATOM  10276  H1  TIP3W6117      15.354   5.161 -19.778  1.00  0.00      WT1  H
+ATOM  10277  H2  TIP3W6117      16.581   5.813 -20.376  1.00  0.00      WT1  H
+ATOM  10278  OH2 TIP3W6118      17.253  16.657   1.717  1.00  0.00      WT1  O
+ATOM  10279  H1  TIP3W6118      16.644  16.967   1.062  1.00  0.00      WT1  H
+ATOM  10280  H2  TIP3W6118      16.685  16.222   2.354  1.00  0.00      WT1  H
+ATOM  10281  OH2 TIP3W6119      18.382  27.336  -0.200  1.00  0.00      WT1  O
+ATOM  10282  H1  TIP3W6119      18.009  28.255  -0.459  1.00  0.00      WT1  H
+ATOM  10283  H2  TIP3W6119      18.657  27.354   0.742  1.00  0.00      WT1  H
+ATOM  10284  OH2 TIP3W6121      15.774  20.834  10.313  1.00  0.00      WT1  O
+ATOM  10285  H1  TIP3W6121      14.922  21.291  10.227  1.00  0.00      WT1  H
+ATOM  10286  H2  TIP3W6121      16.176  21.193  11.057  1.00  0.00      WT1  H
+ATOM  10287  OH2 TIP3W6128      17.849  22.959  18.888  1.00  0.00      WT1  O
+ATOM  10288  H1  TIP3W6128      17.592  22.723  17.969  1.00  0.00      WT1  H
+ATOM  10289  H2  TIP3W6128      16.998  23.127  19.252  1.00  0.00      WT1  H
+ATOM  10290  OH2 TIP3W6132      19.834  31.002 -18.241  1.00  0.00      WT1  O
+ATOM  10291  H1  TIP3W6132      19.157  30.872 -18.900  1.00  0.00      WT1  H
+ATOM  10292  H2  TIP3W6132      19.749  31.915 -17.965  1.00  0.00      WT1  H
+ATOM  10293  OH2 TIP3W6133      11.265  28.612 -14.010  1.00  0.00      WT1  O
+ATOM  10294  H1  TIP3W6133      10.609  27.894 -13.899  1.00  0.00      WT1  H
+ATOM  10295  H2  TIP3W6133      11.625  28.460 -14.921  1.00  0.00      WT1  H
+ATOM  10296  OH2 TIP3W6135      17.477  21.503 -21.791  1.00  0.00      WT1  O
+ATOM  10297  H1  TIP3W6135      17.731  21.391 -22.748  1.00  0.00      WT1  H
+ATOM  10298  H2  TIP3W6135      18.071  20.830 -21.321  1.00  0.00      WT1  H
+ATOM  10299  OH2 TIP3W6136      14.363 -23.256 -10.624  1.00  0.00      WT1  O
+ATOM  10300  H1  TIP3W6136      14.865 -23.273 -11.457  1.00  0.00      WT1  H
+ATOM  10301  H2  TIP3W6136      13.852 -24.100 -10.704  1.00  0.00      WT1  H
+ATOM  10302  OH2 TIP3W6137      12.572  27.676 -16.291  1.00  0.00      WT1  O
+ATOM  10303  H1  TIP3W6137      13.190  27.139 -15.820  1.00  0.00      WT1  H
+ATOM  10304  H2  TIP3W6137      12.523  27.222 -17.149  1.00  0.00      WT1  H
+ATOM  10305  OH2 TIP3W6138      10.187 -30.148 -10.557  1.00  0.00      WT1  O
+ATOM  10306  H1  TIP3W6138      10.207 -30.940  -9.985  1.00  0.00      WT1  H
+ATOM  10307  H2  TIP3W6138       9.519 -30.394 -11.203  1.00  0.00      WT1  H
+ATOM  10308  OH2 TIP3W6139      13.925 -22.947   3.399  1.00  0.00      WT1  O
+ATOM  10309  H1  TIP3W6139      14.728 -23.357   3.114  1.00  0.00      WT1  H
+ATOM  10310  H2  TIP3W6139      14.024 -21.999   3.032  1.00  0.00      WT1  H
+ATOM  10311  OH2 TIP3W6141      20.466  27.256  -9.439  1.00  0.00      WT1  O
+ATOM  10312  H1  TIP3W6141      20.251  28.014  -9.956  1.00  0.00      WT1  H
+ATOM  10313  H2  TIP3W6141      19.805  27.186  -8.790  1.00  0.00      WT1  H
+ATOM  10314  OH2 TIP3W6142       9.518  27.744  15.707  1.00  0.00      WT1  O
+ATOM  10315  H1  TIP3W6142       8.597  27.425  15.924  1.00  0.00      WT1  H
+ATOM  10316  H2  TIP3W6142       9.614  28.509  16.245  1.00  0.00      WT1  H
+ATOM  10317  OH2 TIP3W6143      10.921  30.126  -0.721  1.00  0.00      WT1  O
+ATOM  10318  H1  TIP3W6143      10.707  30.121   0.233  1.00  0.00      WT1  H
+ATOM  10319  H2  TIP3W6143      11.886  29.940  -0.678  1.00  0.00      WT1  H
+ATOM  10320  OH2 TIP3W6157      20.657 -14.165   1.887  1.00  0.00      WT1  O
+ATOM  10321  H1  TIP3W6157      20.970 -14.159   0.894  1.00  0.00      WT1  H
+ATOM  10322  H2  TIP3W6157      19.723 -14.576   1.906  1.00  0.00      WT1  H
+ATOM  10323  OH2 TIP3W6158       1.279 -30.580 -18.530  1.00  0.00      WT1  O
+ATOM  10324  H1  TIP3W6158       0.940 -31.435 -18.750  1.00  0.00      WT1  H
+ATOM  10325  H2  TIP3W6158       1.897 -30.750 -17.725  1.00  0.00      WT1  H
+ATOM  10326  OH2 TIP3W6160      17.421  26.617 -14.004  1.00  0.00      WT1  O
+ATOM  10327  H1  TIP3W6160      16.834  26.201 -13.327  1.00  0.00      WT1  H
+ATOM  10328  H2  TIP3W6160      16.994  27.422 -14.317  1.00  0.00      WT1  H
+ATOM  10329  OH2 TIP3W6162      11.557  22.788  -6.759  1.00  0.00      WT1  O
+ATOM  10330  H1  TIP3W6162      10.564  22.890  -6.569  1.00  0.00      WT1  H
+ATOM  10331  H2  TIP3W6162      11.806  23.560  -7.248  1.00  0.00      WT1  H
+ATOM  10332  OH2 TIP3W6165      16.052  23.842  13.827  1.00  0.00      WT1  O
+ATOM  10333  H1  TIP3W6165      16.209  23.698  12.854  1.00  0.00      WT1  H
+ATOM  10334  H2  TIP3W6165      15.836  24.830  13.945  1.00  0.00      WT1  H
+ATOM  10335  OH2 TIP3W6168       0.880  27.634  17.501  1.00  0.00      WT1  O
+ATOM  10336  H1  TIP3W6168      -0.032  27.194  17.436  1.00  0.00      WT1  H
+ATOM  10337  H2  TIP3W6168       1.297  26.973  18.071  1.00  0.00      WT1  H
+ATOM  10338  OH2 TIP3W6169      14.273  22.088  14.873  1.00  0.00      WT1  O
+ATOM  10339  H1  TIP3W6169      14.783  22.772  14.370  1.00  0.00      WT1  H
+ATOM  10340  H2  TIP3W6169      14.720  21.287  14.527  1.00  0.00      WT1  H
+ATOM  10341  OH2 TIP3W6177      20.264 -27.248 -21.347  1.00  0.00      WT1  O
+ATOM  10342  H1  TIP3W6177      19.660 -26.692 -20.731  1.00  0.00      WT1  H
+ATOM  10343  H2  TIP3W6177      21.133 -27.031 -20.915  1.00  0.00      WT1  H
+ATOM  10344  OH2 TIP3W6178      14.925 -23.600  -1.063  1.00  0.00      WT1  O
+ATOM  10345  H1  TIP3W6178      15.757 -23.090  -1.217  1.00  0.00      WT1  H
+ATOM  10346  H2  TIP3W6178      14.300 -22.927  -1.327  1.00  0.00      WT1  H
+ATOM  10347  OH2 TIP3W6180      17.646 -25.022  -0.480  1.00  0.00      WT1  O
+ATOM  10348  H1  TIP3W6180      17.562 -24.345  -1.147  1.00  0.00      WT1  H
+ATOM  10349  H2  TIP3W6180      17.109 -24.568   0.233  1.00  0.00      WT1  H
+ATOM  10350  OH2 TIP3W6183       6.703 -29.257 -13.893  1.00  0.00      WT1  O
+ATOM  10351  H1  TIP3W6183       7.364 -28.617 -14.264  1.00  0.00      WT1  H
+ATOM  10352  H2  TIP3W6183       6.175 -29.512 -14.673  1.00  0.00      WT1  H
+ATOM  10353  OH2 TIP3W6184      18.836 -31.613   2.876  1.00  0.00      WT1  O
+ATOM  10354  H1  TIP3W6184      18.574 -31.357   3.754  1.00  0.00      WT1  H
+ATOM  10355  H2  TIP3W6184      18.983 -30.685   2.519  1.00  0.00      WT1  H
+ATOM  10356  OH2 TIP3W6185      21.108  29.714  13.333  1.00  0.00      WT1  O
+ATOM  10357  H1  TIP3W6185      21.279  28.785  13.054  1.00  0.00      WT1  H
+ATOM  10358  H2  TIP3W6185      20.353  29.992  12.761  1.00  0.00      WT1  H
+ATOM  10359  OH2 TIP3W6187      11.422 -30.770   6.670  1.00  0.00      WT1  O
+ATOM  10360  H1  TIP3W6187      12.402 -30.651   6.535  1.00  0.00      WT1  H
+ATOM  10361  H2  TIP3W6187      11.173 -29.844   6.790  1.00  0.00      WT1  H
+ATOM  10362  OH2 TIP3W6188      14.341 -27.603  12.557  1.00  0.00      WT1  O
+ATOM  10363  H1  TIP3W6188      14.957 -28.082  13.157  1.00  0.00      WT1  H
+ATOM  10364  H2  TIP3W6188      14.925 -26.981  12.150  1.00  0.00      WT1  H
+ATOM  10365  OH2 TIP3W6190      11.341  28.566  -3.659  1.00  0.00      WT1  O
+ATOM  10366  H1  TIP3W6190      11.978  28.312  -2.951  1.00  0.00      WT1  H
+ATOM  10367  H2  TIP3W6190      11.185  27.771  -4.158  1.00  0.00      WT1  H
+ATOM  10368  OH2 TIP3W6193      22.304 -27.419  16.177  1.00  0.00      WT1  O
+ATOM  10369  H1  TIP3W6193      22.314 -26.670  15.514  1.00  0.00      WT1  H
+ATOM  10370  H2  TIP3W6193      21.929 -26.955  16.897  1.00  0.00      WT1  H
+ATOM  10371  OH2 TIP3W6195       8.087 -21.406 -19.693  1.00  0.00      WT1  O
+ATOM  10372  H1  TIP3W6195       7.859 -22.303 -19.287  1.00  0.00      WT1  H
+ATOM  10373  H2  TIP3W6195       7.364 -21.234 -20.367  1.00  0.00      WT1  H
+ATOM  10374  OH2 TIP3W6198      16.476 -18.014 -16.468  1.00  0.00      WT1  O
+ATOM  10375  H1  TIP3W6198      16.314 -18.810 -16.014  1.00  0.00      WT1  H
+ATOM  10376  H2  TIP3W6198      15.755 -17.885 -17.108  1.00  0.00      WT1  H
+ATOM  10377  OH2 TIP3W6200      15.586 -30.818  -9.298  1.00  0.00      WT1  O
+ATOM  10378  H1  TIP3W6200      15.377 -29.906  -9.241  1.00  0.00      WT1  H
+ATOM  10379  H2  TIP3W6200      14.629 -31.171  -9.360  1.00  0.00      WT1  H
+ATOM  10380  OH2 TIP3W6208      19.378 -31.648  19.961  1.00  0.00      WT1  O
+ATOM  10381  H1  TIP3W6208      20.071 -31.837  19.284  1.00  0.00      WT1  H
+ATOM  10382  H2  TIP3W6208      18.723 -32.268  19.736  1.00  0.00      WT1  H
+ATOM  10383  OH2 TIP3W6209      21.355  25.938  15.330  1.00  0.00      WT1  O
+ATOM  10384  H1  TIP3W6209      21.665  26.238  16.200  1.00  0.00      WT1  H
+ATOM  10385  H2  TIP3W6209      21.783  25.107  15.178  1.00  0.00      WT1  H
+ATOM  10386  OH2 TIP3W6218      19.656 -24.960 -10.767  1.00  0.00      WT1  O
+ATOM  10387  H1  TIP3W6218      20.185 -24.290 -11.336  1.00  0.00      WT1  H
+ATOM  10388  H2  TIP3W6218      19.806 -24.731  -9.800  1.00  0.00      WT1  H
+ATOM  10389  OH2 TIP3W6219      15.856 -26.425 -19.405  1.00  0.00      WT1  O
+ATOM  10390  H1  TIP3W6219      15.924 -27.212 -18.814  1.00  0.00      WT1  H
+ATOM  10391  H2  TIP3W6219      16.798 -26.429 -19.700  1.00  0.00      WT1  H
+ATOM  10392  OH2 TIP3W6220      10.041 -12.376 -12.238  1.00  0.00      WT1  O
+ATOM  10393  H1  TIP3W6220       9.346 -12.424 -12.960  1.00  0.00      WT1  H
+ATOM  10394  H2  TIP3W6220       9.930 -13.228 -11.730  1.00  0.00      WT1  H
+ATOM  10395  OH2 TIP3W6222      16.287  30.772  14.038  1.00  0.00      WT1  O
+ATOM  10396  H1  TIP3W6222      16.215  31.209  13.139  1.00  0.00      WT1  H
+ATOM  10397  H2  TIP3W6222      17.262  30.718  14.276  1.00  0.00      WT1  H
+ATOM  10398  OH2 TIP3W6224      21.548 -23.550  12.916  1.00  0.00      WT1  O
+ATOM  10399  H1  TIP3W6224      21.785 -22.603  13.132  1.00  0.00      WT1  H
+ATOM  10400  H2  TIP3W6224      21.955 -24.007  13.642  1.00  0.00      WT1  H
+ATOM  10401  OH2 TIP3W6226      20.604  30.046  19.751  1.00  0.00      WT1  O
+ATOM  10402  H1  TIP3W6226      21.299  30.279  20.321  1.00  0.00      WT1  H
+ATOM  10403  H2  TIP3W6226      20.439  29.140  20.017  1.00  0.00      WT1  H
+ATOM  10404  OH2 TIP3W6227      17.252 -14.398  12.338  1.00  0.00      WT1  O
+ATOM  10405  H1  TIP3W6227      16.832 -13.473  12.389  1.00  0.00      WT1  H
+ATOM  10406  H2  TIP3W6227      17.939 -14.285  11.711  1.00  0.00      WT1  H
+ATOM  10407  OH2 TIP3W6228       9.342 -25.504  18.076  1.00  0.00      WT1  O
+ATOM  10408  H1  TIP3W6228      10.026 -25.593  18.777  1.00  0.00      WT1  H
+ATOM  10409  H2  TIP3W6228       9.837 -25.119  17.336  1.00  0.00      WT1  H
+ATOM  10410  OH2 TIP3W6229      21.066 -26.388   3.967  1.00  0.00      WT1  O
+ATOM  10411  H1  TIP3W6229      21.555 -26.858   3.267  1.00  0.00      WT1  H
+ATOM  10412  H2  TIP3W6229      20.901 -27.075   4.678  1.00  0.00      WT1  H
+ATOM  10413  OH2 TIP3W6230      18.848  -4.981  12.361  1.00  0.00      WT1  O
+ATOM  10414  H1  TIP3W6230      19.768  -5.155  12.177  1.00  0.00      WT1  H
+ATOM  10415  H2  TIP3W6230      18.453  -4.761  11.516  1.00  0.00      WT1  H
+ATOM  10416  OH2 TIP3W6231      10.808 -17.099  16.729  1.00  0.00      WT1  O
+ATOM  10417  H1  TIP3W6231      11.555 -17.240  17.329  1.00  0.00      WT1  H
+ATOM  10418  H2  TIP3W6231      10.270 -17.888  16.868  1.00  0.00      WT1  H
+ATOM  10419  OH2 TIP3W6239      17.570  27.278 -17.457  1.00  0.00      WT1  O
+ATOM  10420  H1  TIP3W6239      18.545  27.344 -17.310  1.00  0.00      WT1  H
+ATOM  10421  H2  TIP3W6239      17.215  27.670 -16.676  1.00  0.00      WT1  H
+ATOM  10422  OH2 TIP3W6240     -19.506 -31.458 -11.406  1.00  0.00      WT1  O
+ATOM  10423  H1  TIP3W6240     -18.896 -31.907 -12.022  1.00  0.00      WT1  H
+ATOM  10424  H2  TIP3W6240     -20.390 -31.851 -11.553  1.00  0.00      WT1  H
+ATOM  10425  OH2 TIP3W6241       6.876 -11.383 -12.843  1.00  0.00      WT1  O
+ATOM  10426  H1  TIP3W6241       7.228 -11.644 -13.691  1.00  0.00      WT1  H
+ATOM  10427  H2  TIP3W6241       6.866 -12.288 -12.435  1.00  0.00      WT1  H
+ATOM  10428  OH2 TIP3W6242      20.694 -22.993  -8.573  1.00  0.00      WT1  O
+ATOM  10429  H1  TIP3W6242      20.414 -22.575  -7.779  1.00  0.00      WT1  H
+ATOM  10430  H2  TIP3W6242      21.462 -22.485  -8.797  1.00  0.00      WT1  H
+ATOM  10431  OH2 TIP3W6243      16.528 -22.465  -7.107  1.00  0.00      WT1  O
+ATOM  10432  H1  TIP3W6243      15.747 -23.105  -6.908  1.00  0.00      WT1  H
+ATOM  10433  H2  TIP3W6243      17.206 -23.014  -6.704  1.00  0.00      WT1  H
+ATOM  10434  OH2 TIP3W6246      17.378  -9.932 -15.751  1.00  0.00      WT1  O
+ATOM  10435  H1  TIP3W6246      16.554 -10.090 -16.216  1.00  0.00      WT1  H
+ATOM  10436  H2  TIP3W6246      17.693 -10.809 -15.419  1.00  0.00      WT1  H
+ATOM  10437  OH2 TIP3W6247       6.844 -12.020  11.022  1.00  0.00      WT1  O
+ATOM  10438  H1  TIP3W6247       6.843 -11.029  10.872  1.00  0.00      WT1  H
+ATOM  10439  H2  TIP3W6247       7.572 -12.269  10.443  1.00  0.00      WT1  H
+ATOM  10440  OH2 TIP3W6252      18.361 -22.907  16.537  1.00  0.00      WT1  O
+ATOM  10441  H1  TIP3W6252      18.196 -23.427  15.675  1.00  0.00      WT1  H
+ATOM  10442  H2  TIP3W6252      18.368 -23.605  17.254  1.00  0.00      WT1  H
+ATOM  10443  OH2 TIP3W6256      16.124 -23.597 -12.670  1.00  0.00      WT1  O
+ATOM  10444  H1  TIP3W6256      16.699 -22.842 -12.616  1.00  0.00      WT1  H
+ATOM  10445  H2  TIP3W6256      16.663 -24.353 -12.771  1.00  0.00      WT1  H
+ATOM  10446  OH2 TIP3W6258      11.931 -17.711 -11.871  1.00  0.00      WT1  O
+ATOM  10447  H1  TIP3W6258      11.431 -18.197 -11.247  1.00  0.00      WT1  H
+ATOM  10448  H2  TIP3W6258      12.802 -18.185 -11.969  1.00  0.00      WT1  H
+ATOM  10449  OH2 TIP3W6262      18.093  -0.174   6.876  1.00  0.00      WT1  O
+ATOM  10450  H1  TIP3W6262      17.986  -0.503   7.808  1.00  0.00      WT1  H
+ATOM  10451  H2  TIP3W6262      17.738   0.771   7.022  1.00  0.00      WT1  H
+ATOM  10452  OH2 TIP3W6263      16.806  -9.784 -11.759  1.00  0.00      WT1  O
+ATOM  10453  H1  TIP3W6263      17.553  -9.863 -12.424  1.00  0.00      WT1  H
+ATOM  10454  H2  TIP3W6263      16.305 -10.583 -12.029  1.00  0.00      WT1  H
+ATOM  10455  OH2 TIP3W6266      11.288 -22.473   0.787  1.00  0.00      WT1  O
+ATOM  10456  H1  TIP3W6266      11.880 -21.729   1.056  1.00  0.00      WT1  H
+ATOM  10457  H2  TIP3W6266      11.602 -22.768  -0.049  1.00  0.00      WT1  H
+ATOM  10458  OH2 TIP3W6267      22.152 -24.230  10.185  1.00  0.00      WT1  O
+ATOM  10459  H1  TIP3W6267      21.623 -25.050  10.131  1.00  0.00      WT1  H
+ATOM  10460  H2  TIP3W6267      21.963 -23.819  11.020  1.00  0.00      WT1  H
+ATOM  10461  OH2 TIP3W6269      17.841 -13.210  -8.716  1.00  0.00      WT1  O
+ATOM  10462  H1  TIP3W6269      18.461 -12.463  -8.752  1.00  0.00      WT1  H
+ATOM  10463  H2  TIP3W6269      17.818 -13.397  -7.758  1.00  0.00      WT1  H
+ATOM  10464  OH2 TIP3W6270      21.018 -17.149   4.415  1.00  0.00      WT1  O
+ATOM  10465  H1  TIP3W6270      20.361 -17.333   3.709  1.00  0.00      WT1  H
+ATOM  10466  H2  TIP3W6270      21.283 -18.048   4.795  1.00  0.00      WT1  H
+ATOM  10467  OH2 TIP3W6285      20.836  -7.945 -10.976  1.00  0.00      WT1  O
+ATOM  10468  H1  TIP3W6285      21.756  -7.959 -10.839  1.00  0.00      WT1  H
+ATOM  10469  H2  TIP3W6285      20.693  -8.717 -11.566  1.00  0.00      WT1  H
+ATOM  10470  OH2 TIP3W6289      22.000 -10.597   5.603  1.00  0.00      WT1  O
+ATOM  10471  H1  TIP3W6289      21.645 -10.194   4.772  1.00  0.00      WT1  H
+ATOM  10472  H2  TIP3W6289      21.380 -11.320   5.796  1.00  0.00      WT1  H
+ATOM  10473  OH2 TIP3W6290      20.560 -13.556   4.556  1.00  0.00      WT1  O
+ATOM  10474  H1  TIP3W6290      20.878 -14.147   3.918  1.00  0.00      WT1  H
+ATOM  10475  H2  TIP3W6290      21.291 -13.588   5.236  1.00  0.00      WT1  H
+ATOM  10476  OH2 TIP3W6291      15.647 -25.089  19.517  1.00  0.00      WT1  O
+ATOM  10477  H1  TIP3W6291      15.136 -24.297  19.463  1.00  0.00      WT1  H
+ATOM  10478  H2  TIP3W6291      16.488 -24.942  19.064  1.00  0.00      WT1  H
+ATOM  10479  OH2 TIP3W6297      21.122 -11.148 -15.258  1.00  0.00      WT1  O
+ATOM  10480  H1  TIP3W6297      21.172 -10.403 -14.708  1.00  0.00      WT1  H
+ATOM  10481  H2  TIP3W6297      21.900 -10.966 -15.842  1.00  0.00      WT1  H
+ATOM  10482  OH2 TIP3W6298      13.931 -10.568  21.707  1.00  0.00      WT1  O
+ATOM  10483  H1  TIP3W6298      13.621 -10.966  20.904  1.00  0.00      WT1  H
+ATOM  10484  H2  TIP3W6298      14.390 -11.360  22.022  1.00  0.00      WT1  H
+ATOM  10485  OH2 TIP3W6300       6.017  -7.361 -14.438  1.00  0.00      WT1  O
+ATOM  10486  H1  TIP3W6300       5.610  -6.686 -13.844  1.00  0.00      WT1  H
+ATOM  10487  H2  TIP3W6300       5.759  -7.088 -15.298  1.00  0.00      WT1  H
+ATOM  10488  OH2 TIP3W6302      12.669   5.208  -4.333  1.00  0.00      WT1  O
+ATOM  10489  H1  TIP3W6302      13.051   4.307  -4.319  1.00  0.00      WT1  H
+ATOM  10490  H2  TIP3W6302      11.760   5.080  -4.057  1.00  0.00      WT1  H
+ATOM  10491  OH2 TIP3W6309      13.193  -9.272  -3.062  1.00  0.00      WT1  O
+ATOM  10492  H1  TIP3W6309      13.332  -9.603  -2.162  1.00  0.00      WT1  H
+ATOM  10493  H2  TIP3W6309      12.973  -8.328  -2.969  1.00  0.00      WT1  H
+ATOM  10494  OH2 TIP3W6310      20.739 -22.173   5.603  1.00  0.00      WT1  O
+ATOM  10495  H1  TIP3W6310      20.634 -21.810   4.714  1.00  0.00      WT1  H
+ATOM  10496  H2  TIP3W6310      21.069 -23.078   5.517  1.00  0.00      WT1  H
+ATOM  10497  OH2 TIP3W6311      11.531 -27.623 -10.875  1.00  0.00      WT1  O
+ATOM  10498  H1  TIP3W6311      10.952 -28.358 -10.859  1.00  0.00      WT1  H
+ATOM  10499  H2  TIP3W6311      12.380 -28.006 -10.606  1.00  0.00      WT1  H
+ATOM  10500  OH2 TIP3W6312      21.357 -22.956  22.109  1.00  0.00      WT1  O
+ATOM  10501  H1  TIP3W6312      21.340 -23.340  22.980  1.00  0.00      WT1  H
+ATOM  10502  H2  TIP3W6312      20.879 -23.571  21.496  1.00  0.00      WT1  H
+ATOM  10503  OH2 TIP3W6313      19.187  -3.883   9.505  1.00  0.00      WT1  O
+ATOM  10504  H1  TIP3W6313      19.697  -3.583   8.748  1.00  0.00      WT1  H
+ATOM  10505  H2  TIP3W6313      19.008  -3.024   9.986  1.00  0.00      WT1  H
+ATOM  10506  OH2 TIP3W6314      10.242  -0.420  17.518  1.00  0.00      WT1  O
+ATOM  10507  H1  TIP3W6314      10.556  -0.255  16.594  1.00  0.00      WT1  H
+ATOM  10508  H2  TIP3W6314      11.100  -0.557  17.987  1.00  0.00      WT1  H
+ATOM  10509  OH2 TIP3W6315      11.312 -24.840  16.071  1.00  0.00      WT1  O
+ATOM  10510  H1  TIP3W6315      11.460 -24.194  15.311  1.00  0.00      WT1  H
+ATOM  10511  H2  TIP3W6315      11.706 -25.679  15.782  1.00  0.00      WT1  H
+ATOM  10512  OH2 TIP3W6316      15.521 -24.241  22.216  1.00  0.00      WT1  O
+ATOM  10513  H1  TIP3W6316      16.376 -24.498  22.557  1.00  0.00      WT1  H
+ATOM  10514  H2  TIP3W6316      15.654 -24.438  21.261  1.00  0.00      WT1  H
+ATOM  10515  OH2 TIP3W6319      17.854 -19.991 -22.391  1.00  0.00      WT1  O
+ATOM  10516  H1  TIP3W6319      17.191 -20.192 -21.742  1.00  0.00      WT1  H
+ATOM  10517  H2  TIP3W6319      17.692 -19.031 -22.519  1.00  0.00      WT1  H
+ATOM  10518  OH2 TIP3W6321      14.173 -18.549  -9.953  1.00  0.00      WT1  O
+ATOM  10519  H1  TIP3W6321      14.668 -19.329  -9.894  1.00  0.00      WT1  H
+ATOM  10520  H2  TIP3W6321      14.317 -18.130  -9.100  1.00  0.00      WT1  H
+ATOM  10521  OH2 TIP3W6323      17.312  -1.288 -18.162  1.00  0.00      WT1  O
+ATOM  10522  H1  TIP3W6323      17.394  -2.221 -18.450  1.00  0.00      WT1  H
+ATOM  10523  H2  TIP3W6323      17.715  -1.179 -17.297  1.00  0.00      WT1  H
+ATOM  10524  OH2 TIP3W6324      16.990   8.693 -20.721  1.00  0.00      WT1  O
+ATOM  10525  H1  TIP3W6324      17.718   8.221 -20.304  1.00  0.00      WT1  H
+ATOM  10526  H2  TIP3W6324      17.257   8.755 -21.631  1.00  0.00      WT1  H
+ATOM  10527  OH2 TIP3W6325       4.909 -11.673  -7.135  1.00  0.00      WT1  O
+ATOM  10528  H1  TIP3W6325       5.032 -11.324  -6.260  1.00  0.00      WT1  H
+ATOM  10529  H2  TIP3W6325       3.960 -11.641  -7.223  1.00  0.00      WT1  H
+ATOM  10530  OH2 TIP3W6326      21.760  -0.095 -11.255  1.00  0.00      WT1  O
+ATOM  10531  H1  TIP3W6326      20.822   0.191 -11.206  1.00  0.00      WT1  H
+ATOM  10532  H2  TIP3W6326      21.691  -1.062 -11.319  1.00  0.00      WT1  H
+ATOM  10533  OH2 TIP3W6327      19.191 -16.310  -0.574  1.00  0.00      WT1  O
+ATOM  10534  H1  TIP3W6327      18.789 -15.395  -0.761  1.00  0.00      WT1  H
+ATOM  10535  H2  TIP3W6327      20.177 -16.149  -0.658  1.00  0.00      WT1  H
+ATOM  10536  OH2 TIP3W6330      18.824  -9.553   6.078  1.00  0.00      WT1  O
+ATOM  10537  H1  TIP3W6330      19.599  -9.213   6.410  1.00  0.00      WT1  H
+ATOM  10538  H2  TIP3W6330      18.693 -10.254   6.717  1.00  0.00      WT1  H
+ATOM  10539  OH2 TIP3W6331      19.418 -17.491   1.887  1.00  0.00      WT1  O
+ATOM  10540  H1  TIP3W6331      20.214 -17.870   1.531  1.00  0.00      WT1  H
+ATOM  10541  H2  TIP3W6331      18.865 -17.205   1.144  1.00  0.00      WT1  H
+ATOM  10542  OH2 TIP3W6333      11.490 -16.589  14.021  1.00  0.00      WT1  O
+ATOM  10543  H1  TIP3W6333      11.131 -16.825  14.843  1.00  0.00      WT1  H
+ATOM  10544  H2  TIP3W6333      12.431 -16.860  14.029  1.00  0.00      WT1  H
+ATOM  10545  OH2 TIP3W6334      20.568 -31.143   7.001  1.00  0.00      WT1  O
+ATOM  10546  H1  TIP3W6334      20.479 -31.708   6.225  1.00  0.00      WT1  H
+ATOM  10547  H2  TIP3W6334      19.910 -31.469   7.652  1.00  0.00      WT1  H
+ATOM  10548  OH2 TIP3W6336      13.220 -25.860  22.098  1.00  0.00      WT1  O
+ATOM  10549  H1  TIP3W6336      14.025 -25.568  22.450  1.00  0.00      WT1  H
+ATOM  10550  H2  TIP3W6336      13.547 -26.539  21.517  1.00  0.00      WT1  H
+ATOM  10551  OH2 TIP3W6341      15.329   7.152 -15.587  1.00  0.00      WT1  O
+ATOM  10552  H1  TIP3W6341      14.676   7.548 -15.021  1.00  0.00      WT1  H
+ATOM  10553  H2  TIP3W6341      15.284   7.790 -16.307  1.00  0.00      WT1  H
+ATOM  10554  OH2 TIP3W6345      16.814 -18.002 -19.535  1.00  0.00      WT1  O
+ATOM  10555  H1  TIP3W6345      17.212 -17.100 -19.370  1.00  0.00      WT1  H
+ATOM  10556  H2  TIP3W6345      17.492 -18.506 -19.091  1.00  0.00      WT1  H
+ATOM  10557  OH2 TIP3W6347      14.829  -3.958  -3.944  1.00  0.00      WT1  O
+ATOM  10558  H1  TIP3W6347      13.846  -4.147  -3.987  1.00  0.00      WT1  H
+ATOM  10559  H2  TIP3W6347      15.109  -3.998  -4.835  1.00  0.00      WT1  H
+ATOM  10560  OH2 TIP3W6348      15.679  -7.402 -10.947  1.00  0.00      WT1  O
+ATOM  10561  H1  TIP3W6348      16.307  -8.176 -11.303  1.00  0.00      WT1  H
+ATOM  10562  H2  TIP3W6348      14.820  -7.809 -10.821  1.00  0.00      WT1  H
+ATOM  10563  OH2 TIP3W6351      18.073  -3.729  -0.306  1.00  0.00      WT1  O
+ATOM  10564  H1  TIP3W6351      17.506  -3.529  -1.076  1.00  0.00      WT1  H
+ATOM  10565  H2  TIP3W6351      18.338  -2.836  -0.103  1.00  0.00      WT1  H
+ATOM  10566  OH2 TIP3W6352       9.884   0.159  -0.635  1.00  0.00      WT1  O
+ATOM  10567  H1  TIP3W6352       8.998   0.190  -1.102  1.00  0.00      WT1  H
+ATOM  10568  H2  TIP3W6352       9.610   0.003   0.339  1.00  0.00      WT1  H
+ATOM  10569  OH2 TIP3W6355      11.338   2.377  21.166  1.00  0.00      WT1  O
+ATOM  10570  H1  TIP3W6355      10.385   2.459  20.883  1.00  0.00      WT1  H
+ATOM  10571  H2  TIP3W6355      11.234   1.679  21.874  1.00  0.00      WT1  H
+ATOM  10572  OH2 TIP3W6356      10.844  -6.448  11.875  1.00  0.00      WT1  O
+ATOM  10573  H1  TIP3W6356      10.163  -7.075  12.056  1.00  0.00      WT1  H
+ATOM  10574  H2  TIP3W6356      10.862  -6.373  10.937  1.00  0.00      WT1  H
+ATOM  10575  OH2 TIP3W6357      21.734 -17.431 -17.344  1.00  0.00      WT1  O
+ATOM  10576  H1  TIP3W6357      22.219 -17.881 -18.071  1.00  0.00      WT1  H
+ATOM  10577  H2  TIP3W6357      22.294 -17.466 -16.586  1.00  0.00      WT1  H
+ATOM  10578  OH2 TIP3W6366      17.814  -4.100  -4.442  1.00  0.00      WT1  O
+ATOM  10579  H1  TIP3W6366      17.283  -4.012  -5.226  1.00  0.00      WT1  H
+ATOM  10580  H2  TIP3W6366      17.377  -3.756  -3.717  1.00  0.00      WT1  H
+ATOM  10581  OH2 TIP3W6370      13.831 -11.880   1.615  1.00  0.00      WT1  O
+ATOM  10582  H1  TIP3W6370      13.327 -11.324   2.324  1.00  0.00      WT1  H
+ATOM  10583  H2  TIP3W6370      13.969 -12.788   1.924  1.00  0.00      WT1  H
+ATOM  10584  OH2 TIP3W6375      20.023  -1.832  14.551  1.00  0.00      WT1  O
+ATOM  10585  H1  TIP3W6375      19.846  -0.926  14.686  1.00  0.00      WT1  H
+ATOM  10586  H2  TIP3W6375      19.233  -2.199  14.088  1.00  0.00      WT1  H
+ATOM  10587  OH2 TIP3W6376      19.142   0.200  21.619  1.00  0.00      WT1  O
+ATOM  10588  H1  TIP3W6376      19.433  -0.427  22.256  1.00  0.00      WT1  H
+ATOM  10589  H2  TIP3W6376      18.678   0.851  22.207  1.00  0.00      WT1  H
+ATOM  10590  OH2 TIP3W6381      12.802 -18.206 -20.322  1.00  0.00      WT1  O
+ATOM  10591  H1  TIP3W6381      13.236 -18.990 -20.608  1.00  0.00      WT1  H
+ATOM  10592  H2  TIP3W6381      13.097 -17.524 -20.942  1.00  0.00      WT1  H
+ATOM  10593  OH2 TIP3W6390      21.032 -11.035 -11.755  1.00  0.00      WT1  O
+ATOM  10594  H1  TIP3W6390      20.137 -11.046 -12.057  1.00  0.00      WT1  H
+ATOM  10595  H2  TIP3W6390      20.996 -11.053 -10.740  1.00  0.00      WT1  H
+ATOM  10596  OH2 TIP3W6391      20.259  -1.890   6.047  1.00  0.00      WT1  O
+ATOM  10597  H1  TIP3W6391      20.226  -2.371   5.193  1.00  0.00      WT1  H
+ATOM  10598  H2  TIP3W6391      19.369  -1.436   6.053  1.00  0.00      WT1  H
+ATOM  10599  OH2 TIP3W6395      22.274  -2.330   7.806  1.00  0.00      WT1  O
+ATOM  10600  H1  TIP3W6395      21.633  -1.862   7.251  1.00  0.00      WT1  H
+ATOM  10601  H2  TIP3W6395      22.222  -1.784   8.610  1.00  0.00      WT1  H
+ATOM  10602  OH2 TIP3W6396      20.961  -1.256  10.085  1.00  0.00      WT1  O
+ATOM  10603  H1  TIP3W6396      20.015  -1.023  10.156  1.00  0.00      WT1  H
+ATOM  10604  H2  TIP3W6396      21.391  -0.473  10.358  1.00  0.00      WT1  H
+ATOM  10605  OH2 TIP3W6398      19.318   4.331  14.642  1.00  0.00      WT1  O
+ATOM  10606  H1  TIP3W6398      18.668   5.064  14.846  1.00  0.00      WT1  H
+ATOM  10607  H2  TIP3W6398      20.116   4.598  15.093  1.00  0.00      WT1  H
+ATOM  10608  OH2 TIP3W6399      22.075  13.181  21.072  1.00  0.00      WT1  O
+ATOM  10609  H1  TIP3W6399      21.432  12.517  20.707  1.00  0.00      WT1  H
+ATOM  10610  H2  TIP3W6399      22.248  13.753  20.347  1.00  0.00      WT1  H
+ATOM  10611  OH2 TIP3W6404      12.041   7.070 -22.165  1.00  0.00      WT1  O
+ATOM  10612  H1  TIP3W6404      12.948   7.269 -21.793  1.00  0.00      WT1  H
+ATOM  10613  H2  TIP3W6404      12.070   7.451 -23.066  1.00  0.00      WT1  H
+ATOM  10614  OH2 TIP3W6407      19.631   2.304 -17.905  1.00  0.00      WT1  O
+ATOM  10615  H1  TIP3W6407      20.415   2.811 -17.457  1.00  0.00      WT1  H
+ATOM  10616  H2  TIP3W6407      19.548   1.482 -17.452  1.00  0.00      WT1  H
+ATOM  10617  OH2 TIP3W6408      18.586   3.692 -11.930  1.00  0.00      WT1  O
+ATOM  10618  H1  TIP3W6408      18.041   2.884 -12.124  1.00  0.00      WT1  H
+ATOM  10619  H2  TIP3W6408      17.954   4.233 -11.431  1.00  0.00      WT1  H
+ATOM  10620  OH2 TIP3W6409      17.849   6.177 -16.029  1.00  0.00      WT1  O
+ATOM  10621  H1  TIP3W6409      16.992   6.437 -15.603  1.00  0.00      WT1  H
+ATOM  10622  H2  TIP3W6409      17.609   5.624 -16.776  1.00  0.00      WT1  H
+ATOM  10623  OH2 TIP3W6414      13.400   9.947   7.294  1.00  0.00      WT1  O
+ATOM  10624  H1  TIP3W6414      14.339   9.978   7.558  1.00  0.00      WT1  H
+ATOM  10625  H2  TIP3W6414      13.438   9.432   6.466  1.00  0.00      WT1  H
+ATOM  10626  OH2 TIP3W6417      13.513  -1.366  -2.654  1.00  0.00      WT1  O
+ATOM  10627  H1  TIP3W6417      13.267  -1.863  -3.441  1.00  0.00      WT1  H
+ATOM  10628  H2  TIP3W6417      12.811  -1.444  -2.026  1.00  0.00      WT1  H
+ATOM  10629  OH2 TIP3W6424      19.948 -11.625  22.344  1.00  0.00      WT1  O
+ATOM  10630  H1  TIP3W6424      19.067 -11.324  22.541  1.00  0.00      WT1  H
+ATOM  10631  H2  TIP3W6424      20.302 -11.855  23.201  1.00  0.00      WT1  H
+ATOM  10632  OH2 TIP3W6425      12.120   1.184 -21.648  1.00  0.00      WT1  O
+ATOM  10633  H1  TIP3W6425      12.415   0.691 -20.844  1.00  0.00      WT1  H
+ATOM  10634  H2  TIP3W6425      11.211   1.418 -21.400  1.00  0.00      WT1  H
+ATOM  10635  OH2 TIP3W6428      18.453  -2.774 -20.523  1.00  0.00      WT1  O
+ATOM  10636  H1  TIP3W6428      18.323  -3.603 -20.036  1.00  0.00      WT1  H
+ATOM  10637  H2  TIP3W6428      19.408  -2.736 -20.466  1.00  0.00      WT1  H
+ATOM  10638  OH2 TIP3W6429      13.528  -3.880 -13.724  1.00  0.00      WT1  O
+ATOM  10639  H1  TIP3W6429      13.999  -4.065 -12.913  1.00  0.00      WT1  H
+ATOM  10640  H2  TIP3W6429      14.101  -4.004 -14.470  1.00  0.00      WT1  H
+ATOM  10641  OH2 TIP3W6431      11.069  21.162  -2.438  1.00  0.00      WT1  O
+ATOM  10642  H1  TIP3W6431      11.498  20.915  -3.274  1.00  0.00      WT1  H
+ATOM  10643  H2  TIP3W6431      11.446  22.039  -2.225  1.00  0.00      WT1  H
+ATOM  10644  OH2 TIP3W6433      10.554  19.814 -12.896  1.00  0.00      WT1  O
+ATOM  10645  H1  TIP3W6433      10.126  20.380 -12.255  1.00  0.00      WT1  H
+ATOM  10646  H2  TIP3W6433      11.439  19.592 -12.527  1.00  0.00      WT1  H
+ATOM  10647  OH2 TIP3W6436      11.940   7.774  -5.167  1.00  0.00      WT1  O
+ATOM  10648  H1  TIP3W6436      12.539   7.115  -4.781  1.00  0.00      WT1  H
+ATOM  10649  H2  TIP3W6436      11.412   7.396  -5.904  1.00  0.00      WT1  H
+ATOM  10650  OH2 TIP3W6439      13.524  -0.059   9.229  1.00  0.00      WT1  O
+ATOM  10651  H1  TIP3W6439      13.782  -0.270   8.318  1.00  0.00      WT1  H
+ATOM  10652  H2  TIP3W6439      13.465  -0.933   9.679  1.00  0.00      WT1  H
+ATOM  10653  OH2 TIP3W6440      20.605   4.528  19.037  1.00  0.00      WT1  O
+ATOM  10654  H1  TIP3W6440      20.595   4.026  19.921  1.00  0.00      WT1  H
+ATOM  10655  H2  TIP3W6440      19.711   4.782  18.925  1.00  0.00      WT1  H
+ATOM  10656  OH2 TIP3W6444      18.997  12.437 -22.769  1.00  0.00      WT1  O
+ATOM  10657  H1  TIP3W6444      18.818  11.622 -22.330  1.00  0.00      WT1  H
+ATOM  10658  H2  TIP3W6444      18.488  13.033 -22.282  1.00  0.00      WT1  H
+ATOM  10659  OH2 TIP3W6445       9.604  10.379  17.145  1.00  0.00      WT1  O
+ATOM  10660  H1  TIP3W6445       9.999  11.274  17.117  1.00  0.00      WT1  H
+ATOM  10661  H2  TIP3W6445       8.740  10.451  16.693  1.00  0.00      WT1  H
+ATOM  10662  OH2 TIP3W6448       9.978  10.114 -21.035  1.00  0.00      WT1  O
+ATOM  10663  H1  TIP3W6448      10.693   9.956 -21.671  1.00  0.00      WT1  H
+ATOM  10664  H2  TIP3W6448       9.417  10.762 -21.597  1.00  0.00      WT1  H
+ATOM  10665  OH2 TIP3W6451      12.868  19.287 -21.920  1.00  0.00      WT1  O
+ATOM  10666  H1  TIP3W6451      13.395  19.783 -21.275  1.00  0.00      WT1  H
+ATOM  10667  H2  TIP3W6451      13.417  18.506 -22.015  1.00  0.00      WT1  H
+ATOM  10668  OH2 TIP3W6452      19.336   9.692 -15.374  1.00  0.00      WT1  O
+ATOM  10669  H1  TIP3W6452      19.242   9.993 -16.335  1.00  0.00      WT1  H
+ATOM  10670  H2  TIP3W6452      19.471  10.547 -14.893  1.00  0.00      WT1  H
+ATOM  10671  OH2 TIP3W6456      10.878   0.801   2.414  1.00  0.00      WT1  O
+ATOM  10672  H1  TIP3W6456      10.485  -0.083   2.346  1.00  0.00      WT1  H
+ATOM  10673  H2  TIP3W6456      10.124   1.336   2.143  1.00  0.00      WT1  H
+ATOM  10674  OH2 TIP3W6458      21.004  15.374  12.535  1.00  0.00      WT1  O
+ATOM  10675  H1  TIP3W6458      20.385  15.411  13.274  1.00  0.00      WT1  H
+ATOM  10676  H2  TIP3W6458      21.066  16.346  12.283  1.00  0.00      WT1  H
+ATOM  10677  OH2 TIP3W6459      20.971   8.306  15.899  1.00  0.00      WT1  O
+ATOM  10678  H1  TIP3W6459      21.061   8.209  16.850  1.00  0.00      WT1  H
+ATOM  10679  H2  TIP3W6459      20.248   7.729  15.661  1.00  0.00      WT1  H
+ATOM  10680  OH2 TIP3W6460      14.700  15.322  19.921  1.00  0.00      WT1  O
+ATOM  10681  H1  TIP3W6460      14.786  15.619  20.844  1.00  0.00      WT1  H
+ATOM  10682  H2  TIP3W6460      15.601  15.431  19.624  1.00  0.00      WT1  H
+ATOM  10683  OH2 TIP3W6474      14.887  18.559 -13.846  1.00  0.00      WT1  O
+ATOM  10684  H1  TIP3W6474      14.983  17.575 -14.027  1.00  0.00      WT1  H
+ATOM  10685  H2  TIP3W6474      14.295  18.892 -14.580  1.00  0.00      WT1  H
+ATOM  10686  OH2 TIP3W6476      12.323  24.669  -8.982  1.00  0.00      WT1  O
+ATOM  10687  H1  TIP3W6476      13.194  24.725  -8.522  1.00  0.00      WT1  H
+ATOM  10688  H2  TIP3W6476      12.404  23.915  -9.586  1.00  0.00      WT1  H
+ATOM  10689  OH2 TIP3W6477      11.919  14.130  14.229  1.00  0.00      WT1  O
+ATOM  10690  H1  TIP3W6477      12.776  13.838  14.472  1.00  0.00      WT1  H
+ATOM  10691  H2  TIP3W6477      12.069  14.474  13.351  1.00  0.00      WT1  H
+ATOM  10692  OH2 TIP3W6479     -20.270  18.881   9.486  1.00  0.00      WT1  O
+ATOM  10693  H1  TIP3W6479     -19.575  19.500   9.245  1.00  0.00      WT1  H
+ATOM  10694  H2  TIP3W6479     -20.003  17.994   9.111  1.00  0.00      WT1  H
+ATOM  10695  OH2 TIP3W6483      15.711   2.982  10.603  1.00  0.00      WT1  O
+ATOM  10696  H1  TIP3W6483      15.575   3.932  10.931  1.00  0.00      WT1  H
+ATOM  10697  H2  TIP3W6483      16.230   2.572  11.312  1.00  0.00      WT1  H
+ATOM  10698  OH2 TIP3W6491      16.621   9.693  -7.729  1.00  0.00      WT1  O
+ATOM  10699  H1  TIP3W6491      16.518  10.594  -7.972  1.00  0.00      WT1  H
+ATOM  10700  H2  TIP3W6491      17.111   9.298  -8.477  1.00  0.00      WT1  H
+ATOM  10701  OH2 TIP3W6492       7.615  -4.011  -8.942  1.00  0.00      WT1  O
+ATOM  10702  H1  TIP3W6492       7.204  -3.201  -8.552  1.00  0.00      WT1  H
+ATOM  10703  H2  TIP3W6492       7.721  -4.569  -8.159  1.00  0.00      WT1  H
+ATOM  10704  OH2 TIP3W6493      10.780  19.706 -15.791  1.00  0.00      WT1  O
+ATOM  10705  H1  TIP3W6493      10.680  19.827 -14.831  1.00  0.00      WT1  H
+ATOM  10706  H2  TIP3W6493       9.887  19.585 -16.141  1.00  0.00      WT1  H
+ATOM  10707  OH2 TIP3W6499      13.240  -3.879  -6.365  1.00  0.00      WT1  O
+ATOM  10708  H1  TIP3W6499      12.960  -4.844  -6.177  1.00  0.00      WT1  H
+ATOM  10709  H2  TIP3W6499      12.639  -3.602  -7.073  1.00  0.00      WT1  H
+ATOM  10710  OH2 TIP3W6502      15.443   5.817  10.792  1.00  0.00      WT1  O
+ATOM  10711  H1  TIP3W6502      16.358   5.990  11.183  1.00  0.00      WT1  H
+ATOM  10712  H2  TIP3W6502      15.399   6.399  10.023  1.00  0.00      WT1  H
+ATOM  10713  OH2 TIP3W6504       8.426  19.565  19.430  1.00  0.00      WT1  O
+ATOM  10714  H1  TIP3W6504       8.603  20.331  19.956  1.00  0.00      WT1  H
+ATOM  10715  H2  TIP3W6504       8.929  19.808  18.618  1.00  0.00      WT1  H
+ATOM  10716  OH2 TIP3W6505      13.639   7.593  16.129  1.00  0.00      WT1  O
+ATOM  10717  H1  TIP3W6505      14.425   7.485  16.772  1.00  0.00      WT1  H
+ATOM  10718  H2  TIP3W6505      12.976   7.883  16.775  1.00  0.00      WT1  H
+ATOM  10719  OH2 TIP3W6513      19.720  27.368 -15.116  1.00  0.00      WT1  O
+ATOM  10720  H1  TIP3W6513      19.761  28.110 -14.550  1.00  0.00      WT1  H
+ATOM  10721  H2  TIP3W6513      18.899  26.931 -14.819  1.00  0.00      WT1  H
+ATOM  10722  OH2 TIP3W6516      17.744  25.085  -6.628  1.00  0.00      WT1  O
+ATOM  10723  H1  TIP3W6516      17.385  25.912  -6.999  1.00  0.00      WT1  H
+ATOM  10724  H2  TIP3W6516      18.310  25.455  -5.996  1.00  0.00      WT1  H
+ATOM  10725  OH2 TIP3W6518      19.822   1.994  12.506  1.00  0.00      WT1  O
+ATOM  10726  H1  TIP3W6518      20.678   2.550  12.456  1.00  0.00      WT1  H
+ATOM  10727  H2  TIP3W6518      19.691   1.909  13.483  1.00  0.00      WT1  H
+ATOM  10728  OH2 TIP3W6519      19.954   5.621 -14.052  1.00  0.00      WT1  O
+ATOM  10729  H1  TIP3W6519      19.490   4.812 -13.714  1.00  0.00      WT1  H
+ATOM  10730  H2  TIP3W6519      19.248   6.036 -14.632  1.00  0.00      WT1  H
+ATOM  10731  OH2 TIP3W6525      22.300  17.807  20.093  1.00  0.00      WT1  O
+ATOM  10732  H1  TIP3W6525      21.465  17.915  20.548  1.00  0.00      WT1  H
+ATOM  10733  H2  TIP3W6525      22.383  18.671  19.595  1.00  0.00      WT1  H
+ATOM  10734  OH2 TIP3W6526      21.336  22.315  13.731  1.00  0.00      WT1  O
+ATOM  10735  H1  TIP3W6526      20.456  22.816  13.717  1.00  0.00      WT1  H
+ATOM  10736  H2  TIP3W6526      21.603  22.246  14.729  1.00  0.00      WT1  H
+ATOM  10737  OH2 TIP3W6533      15.054  25.430 -17.780  1.00  0.00      WT1  O
+ATOM  10738  H1  TIP3W6533      15.074  25.406 -16.790  1.00  0.00      WT1  H
+ATOM  10739  H2  TIP3W6533      15.119  26.348 -18.128  1.00  0.00      WT1  H
+ATOM  10740  OH2 TIP3W6539      11.361  18.711  17.029  1.00  0.00      WT1  O
+ATOM  10741  H1  TIP3W6539      11.591  17.836  17.371  1.00  0.00      WT1  H
+ATOM  10742  H2  TIP3W6539      10.407  18.700  16.849  1.00  0.00      WT1  H
+ATOM  10743  OH2 TIP3W6545      22.313  15.217  18.963  1.00  0.00      WT1  O
+ATOM  10744  H1  TIP3W6545      22.065  16.031  19.430  1.00  0.00      WT1  H
+ATOM  10745  H2  TIP3W6545      21.815  15.176  18.130  1.00  0.00      WT1  H
+ATOM  10746  OH2 TIP3W6547      20.903   0.093  19.228  1.00  0.00      WT1  O
+ATOM  10747  H1  TIP3W6547      20.255   0.260  19.916  1.00  0.00      WT1  H
+ATOM  10748  H2  TIP3W6547      20.510  -0.666  18.766  1.00  0.00      WT1  H
+ATOM  10749  OH2 TIP3W6551      14.452 -25.163 -21.512  1.00  0.00      WT1  O
+ATOM  10750  H1  TIP3W6551      13.470 -25.121 -21.337  1.00  0.00      WT1  H
+ATOM  10751  H2  TIP3W6551      14.846 -25.706 -20.749  1.00  0.00      WT1  H
+ATOM  10752  OH2 TIP3W6552       5.785  18.986 -19.467  1.00  0.00      WT1  O
+ATOM  10753  H1  TIP3W6552       6.340  18.898 -20.197  1.00  0.00      WT1  H
+ATOM  10754  H2  TIP3W6552       5.532  18.050 -19.271  1.00  0.00      WT1  H
+ATOM  10755  OH2 TIP3W6554      20.779  15.656  16.792  1.00  0.00      WT1  O
+ATOM  10756  H1  TIP3W6554      19.925  15.164  16.858  1.00  0.00      WT1  H
+ATOM  10757  H2  TIP3W6554      20.621  16.566  17.109  1.00  0.00      WT1  H
+ATOM  10758  OH2 TIP3W6556       8.501  29.036 -19.446  1.00  0.00      WT1  O
+ATOM  10759  H1  TIP3W6556       9.427  28.948 -19.117  1.00  0.00      WT1  H
+ATOM  10760  H2  TIP3W6556       7.920  29.116 -18.700  1.00  0.00      WT1  H
+ATOM  10761  OH2 TIP3W6557      15.566  26.261   5.316  1.00  0.00      WT1  O
+ATOM  10762  H1  TIP3W6557      15.772  26.935   4.564  1.00  0.00      WT1  H
+ATOM  10763  H2  TIP3W6557      16.309  26.397   5.914  1.00  0.00      WT1  H
+ATOM  10764  OH2 TIP3W6558       7.254  28.941   1.043  1.00  0.00      WT1  O
+ATOM  10765  H1  TIP3W6558       7.440  28.893   1.981  1.00  0.00      WT1  H
+ATOM  10766  H2  TIP3W6558       7.094  28.004   0.734  1.00  0.00      WT1  H
+ATOM  10767  OH2 TIP3W6561      17.647 -28.785  11.133  1.00  0.00      WT1  O
+ATOM  10768  H1  TIP3W6561      17.623 -28.439  12.015  1.00  0.00      WT1  H
+ATOM  10769  H2  TIP3W6561      18.448 -28.456  10.810  1.00  0.00      WT1  H
+ATOM  10770  OH2 TIP3W6562      18.600  24.268   7.797  1.00  0.00      WT1  O
+ATOM  10771  H1  TIP3W6562      17.891  23.554   7.960  1.00  0.00      WT1  H
+ATOM  10772  H2  TIP3W6562      19.443  23.733   7.647  1.00  0.00      WT1  H
+ATOM  10773  OH2 TIP3W6568       9.708  24.712  12.605  1.00  0.00      WT1  O
+ATOM  10774  H1  TIP3W6568       8.900  24.266  12.777  1.00  0.00      WT1  H
+ATOM  10775  H2  TIP3W6568       9.638  24.962  11.729  1.00  0.00      WT1  H
+ATOM  10776  OH2 TIP3W6575      14.099 -25.472 -13.436  1.00  0.00      WT1  O
+ATOM  10777  H1  TIP3W6575      13.278 -24.988 -13.411  1.00  0.00      WT1  H
+ATOM  10778  H2  TIP3W6575      14.754 -24.821 -13.228  1.00  0.00      WT1  H
+ATOM  10779  OH2 TIP3W6577      16.081 -29.469  -4.571  1.00  0.00      WT1  O
+ATOM  10780  H1  TIP3W6577      15.475 -28.912  -5.128  1.00  0.00      WT1  H
+ATOM  10781  H2  TIP3W6577      15.638 -29.450  -3.696  1.00  0.00      WT1  H
+ATOM  10782  OH2 TIP3W6578      15.471 -28.293   0.451  1.00  0.00      WT1  O
+ATOM  10783  H1  TIP3W6578      14.588 -28.628   0.135  1.00  0.00      WT1  H
+ATOM  10784  H2  TIP3W6578      15.903 -29.046   0.965  1.00  0.00      WT1  H
+ATOM  10785  OH2 TIP3W6582      21.542  27.162  12.652  1.00  0.00      WT1  O
+ATOM  10786  H1  TIP3W6582      21.763  26.781  13.551  1.00  0.00      WT1  H
+ATOM  10787  H2  TIP3W6582      22.019  26.621  12.022  1.00  0.00      WT1  H
+ATOM  10788  OH2 TIP3W6583       2.845 -27.187   2.839  1.00  0.00      WT1  O
+ATOM  10789  H1  TIP3W6583       3.100 -26.290   2.477  1.00  0.00      WT1  H
+ATOM  10790  H2  TIP3W6583       3.069 -27.141   3.784  1.00  0.00      WT1  H
+ATOM  10791  OH2 TIP3W6597      14.348 -30.785 -15.361  1.00  0.00      WT1  O
+ATOM  10792  H1  TIP3W6597      13.585 -31.156 -15.814  1.00  0.00      WT1  H
+ATOM  10793  H2  TIP3W6597      13.992 -30.366 -14.555  1.00  0.00      WT1  H
+ATOM  10794  OH2 TIP3W6598      15.135  21.019  -5.958  1.00  0.00      WT1  O
+ATOM  10795  H1  TIP3W6598      15.673  20.490  -6.633  1.00  0.00      WT1  H
+ATOM  10796  H2  TIP3W6598      15.789  21.505  -5.443  1.00  0.00      WT1  H
+ATOM  10797  OH2 TIP3W6602      20.043 -12.018  -5.417  1.00  0.00      WT1  O
+ATOM  10798  H1  TIP3W6602      20.547 -12.786  -5.631  1.00  0.00      WT1  H
+ATOM  10799  H2  TIP3W6602      20.373 -11.383  -6.014  1.00  0.00      WT1  H
+ATOM  10800  OH2 TIP3W6603      16.099 -20.010  -6.157  1.00  0.00      WT1  O
+ATOM  10801  H1  TIP3W6603      15.307 -19.612  -6.554  1.00  0.00      WT1  H
+ATOM  10802  H2  TIP3W6603      16.170 -20.844  -6.612  1.00  0.00      WT1  H
+ATOM  10803  OH2 TIP3W6605       1.476  31.874   0.456  1.00  0.00      WT1  O
+ATOM  10804  H1  TIP3W6605       2.411  31.582   0.742  1.00  0.00      WT1  H
+ATOM  10805  H2  TIP3W6605       1.054  31.800   1.260  1.00  0.00      WT1  H
+ATOM  10806  OH2 TIP3W6612      15.848  25.898  18.220  1.00  0.00      WT1  O
+ATOM  10807  H1  TIP3W6612      15.771  26.558  18.892  1.00  0.00      WT1  H
+ATOM  10808  H2  TIP3W6612      16.520  26.251  17.655  1.00  0.00      WT1  H
+ATOM  10809  OH2 TIP3W6614      14.795 -30.474  21.298  1.00  0.00      WT1  O
+ATOM  10810  H1  TIP3W6614      15.063 -30.119  20.460  1.00  0.00      WT1  H
+ATOM  10811  H2  TIP3W6614      15.612 -30.601  21.798  1.00  0.00      WT1  H
+ATOM  10812  OH2 TIP3W6615      19.175 -29.629 -18.887  1.00  0.00      WT1  O
+ATOM  10813  H1  TIP3W6615      19.446 -29.925 -19.737  1.00  0.00      WT1  H
+ATOM  10814  H2  TIP3W6615      19.422 -30.343 -18.276  1.00  0.00      WT1  H
+ATOM  10815  OH2 TIP3W6623      13.319  -9.118 -11.017  1.00  0.00      WT1  O
+ATOM  10816  H1  TIP3W6623      12.819  -9.954 -10.931  1.00  0.00      WT1  H
+ATOM  10817  H2  TIP3W6623      13.513  -9.107 -11.987  1.00  0.00      WT1  H
+ATOM  10818  OH2 TIP3W6624      16.950  26.816  10.672  1.00  0.00      WT1  O
+ATOM  10819  H1  TIP3W6624      17.352  27.549  10.116  1.00  0.00      WT1  H
+ATOM  10820  H2  TIP3W6624      16.796  27.249  11.475  1.00  0.00      WT1  H
+ATOM  10821  OH2 TIP3W6626       8.197  21.768  21.280  1.00  0.00      WT1  O
+ATOM  10822  H1  TIP3W6626       7.505  22.384  20.944  1.00  0.00      WT1  H
+ATOM  10823  H2  TIP3W6626       7.670  21.076  21.718  1.00  0.00      WT1  H
+ATOM  10824  OH2 TIP3W6628     -21.437 -18.382  19.222  1.00  0.00      WT1  O
+ATOM  10825  H1  TIP3W6628     -21.450 -18.501  20.164  1.00  0.00      WT1  H
+ATOM  10826  H2  TIP3W6628     -22.070 -17.741  19.017  1.00  0.00      WT1  H
+ATOM  10827  OH2 TIP3W6631      18.946  28.013  21.011  1.00  0.00      WT1  O
+ATOM  10828  H1  TIP3W6631      19.305  28.088  21.912  1.00  0.00      WT1  H
+ATOM  10829  H2  TIP3W6631      18.085  28.419  21.163  1.00  0.00      WT1  H
+ATOM  10830  OH2 TIP3W6642      20.913  22.016 -12.022  1.00  0.00      WT1  O
+ATOM  10831  H1  TIP3W6642      21.334  21.121 -12.031  1.00  0.00      WT1  H
+ATOM  10832  H2  TIP3W6642      21.350  22.426 -11.303  1.00  0.00      WT1  H
+ATOM  10833  OH2 TIP3W6644      21.822 -16.061  10.228  1.00  0.00      WT1  O
+ATOM  10834  H1  TIP3W6644      22.117 -16.556  10.972  1.00  0.00      WT1  H
+ATOM  10835  H2  TIP3W6644      22.260 -16.574   9.510  1.00  0.00      WT1  H
+ATOM  10836  OH2 TIP3W6650     -18.395 -27.644  21.285  1.00  0.00      WT1  O
+ATOM  10837  H1  TIP3W6650     -17.533 -27.214  21.444  1.00  0.00      WT1  H
+ATOM  10838  H2  TIP3W6650     -18.423 -27.772  20.339  1.00  0.00      WT1  H
+ATOM  10839  OH2 TIP3W6657      20.615 -25.163  20.635  1.00  0.00      WT1  O
+ATOM  10840  H1  TIP3W6657      20.880 -25.910  21.236  1.00  0.00      WT1  H
+ATOM  10841  H2  TIP3W6657      21.013 -25.389  19.825  1.00  0.00      WT1  H
+ATOM  10842  OH2 TIP3W6660      18.454  -8.468  -9.342  1.00  0.00      WT1  O
+ATOM  10843  H1  TIP3W6660      19.240  -8.182  -9.845  1.00  0.00      WT1  H
+ATOM  10844  H2  TIP3W6660      17.890  -8.778 -10.070  1.00  0.00      WT1  H
+ATOM  10845  OH2 TIP3W6661      14.002 -14.170 -17.889  1.00  0.00      WT1  O
+ATOM  10846  H1  TIP3W6661      13.553 -14.004 -18.715  1.00  0.00      WT1  H
+ATOM  10847  H2  TIP3W6661      13.929 -15.128 -17.829  1.00  0.00      WT1  H
+ATOM  10848  OH2 TIP3W6663      14.128 -22.477   6.442  1.00  0.00      WT1  O
+ATOM  10849  H1  TIP3W6663      14.550 -21.592   6.540  1.00  0.00      WT1  H
+ATOM  10850  H2  TIP3W6663      14.029 -22.520   5.485  1.00  0.00      WT1  H
+ATOM  10851  OH2 TIP3W6664      19.480 -16.192  -3.768  1.00  0.00      WT1  O
+ATOM  10852  H1  TIP3W6664      18.760 -16.668  -4.147  1.00  0.00      WT1  H
+ATOM  10853  H2  TIP3W6664      19.003 -15.420  -3.473  1.00  0.00      WT1  H
+ATOM  10854  OH2 TIP3W6667      12.409 -30.222  15.351  1.00  0.00      WT1  O
+ATOM  10855  H1  TIP3W6667      11.755 -30.587  14.722  1.00  0.00      WT1  H
+ATOM  10856  H2  TIP3W6667      11.876 -29.475  15.755  1.00  0.00      WT1  H
+ATOM  10857  OH2 TIP3W6669      13.249 -25.481   8.951  1.00  0.00      WT1  O
+ATOM  10858  H1  TIP3W6669      14.050 -25.809   8.422  1.00  0.00      WT1  H
+ATOM  10859  H2  TIP3W6669      13.048 -26.297   9.535  1.00  0.00      WT1  H
+ATOM  10860  OH2 TIP3W6671     -21.689 -19.594  -2.254  1.00  0.00      WT1  O
+ATOM  10861  H1  TIP3W6671     -21.352 -18.830  -1.705  1.00  0.00      WT1  H
+ATOM  10862  H2  TIP3W6671     -21.476 -20.324  -1.752  1.00  0.00      WT1  H
+ATOM  10863  OH2 TIP3W6672      10.099 -22.967  11.685  1.00  0.00      WT1  O
+ATOM  10864  H1  TIP3W6672       9.461 -23.482  11.129  1.00  0.00      WT1  H
+ATOM  10865  H2  TIP3W6672      10.695 -22.608  11.011  1.00  0.00      WT1  H
+ATOM  10866  OH2 TIP3W6679      22.155 -20.453 -17.139  1.00  0.00      WT1  O
+ATOM  10867  H1  TIP3W6679      22.443 -19.926 -17.913  1.00  0.00      WT1  H
+ATOM  10868  H2  TIP3W6679      21.549 -19.807 -16.785  1.00  0.00      WT1  H
+ATOM  10869  OH2 TIP3W6681      14.040 -11.457 -21.409  1.00  0.00      WT1  O
+ATOM  10870  H1  TIP3W6681      13.805 -10.533 -21.083  1.00  0.00      WT1  H
+ATOM  10871  H2  TIP3W6681      14.505 -11.842 -20.608  1.00  0.00      WT1  H
+ATOM  10872  OH2 TIP3W6683      20.207 -21.997   8.637  1.00  0.00      WT1  O
+ATOM  10873  H1  TIP3W6683      20.653 -22.524   7.947  1.00  0.00      WT1  H
+ATOM  10874  H2  TIP3W6683      19.356 -22.443   8.646  1.00  0.00      WT1  H
+ATOM  10875  OH2 TIP3W6684       5.326 -21.434 -19.122  1.00  0.00      WT1  O
+ATOM  10876  H1  TIP3W6684       4.384 -21.717 -19.119  1.00  0.00      WT1  H
+ATOM  10877  H2  TIP3W6684       5.200 -20.466 -19.259  1.00  0.00      WT1  H
+ATOM  10878  OH2 TIP3W6693      11.527 -22.560  17.587  1.00  0.00      WT1  O
+ATOM  10879  H1  TIP3W6693      11.643 -23.470  17.332  1.00  0.00      WT1  H
+ATOM  10880  H2  TIP3W6693      10.535 -22.468  17.466  1.00  0.00      WT1  H
+ATOM  10881  OH2 TIP3W6698      19.065 -18.892 -17.953  1.00  0.00      WT1  O
+ATOM  10882  H1  TIP3W6698      19.663 -18.538 -17.203  1.00  0.00      WT1  H
+ATOM  10883  H2  TIP3W6698      18.594 -19.659 -17.633  1.00  0.00      WT1  H
+ATOM  10884  OH2 TIP3W6703      11.822 -19.884  -9.526  1.00  0.00      WT1  O
+ATOM  10885  H1  TIP3W6703      11.431 -19.096  -9.236  1.00  0.00      WT1  H
+ATOM  10886  H2  TIP3W6703      12.721 -19.527  -9.824  1.00  0.00      WT1  H
+ATOM  10887  OH2 TIP3W6705      11.658 -10.258  -5.331  1.00  0.00      WT1  O
+ATOM  10888  H1  TIP3W6705      12.325 -10.296  -4.625  1.00  0.00      WT1  H
+ATOM  10889  H2  TIP3W6705      12.160 -10.495  -6.104  1.00  0.00      WT1  H
+ATOM  10890  OH2 TIP3W6707      12.761 -27.679   6.578  1.00  0.00      WT1  O
+ATOM  10891  H1  TIP3W6707      13.342 -27.079   6.089  1.00  0.00      WT1  H
+ATOM  10892  H2  TIP3W6707      13.240 -28.474   6.500  1.00  0.00      WT1  H
+ATOM  10893  OH2 TIP3W6708      18.823 -10.369   0.522  1.00  0.00      WT1  O
+ATOM  10894  H1  TIP3W6708      17.922 -10.107   0.870  1.00  0.00      WT1  H
+ATOM  10895  H2  TIP3W6708      19.221 -10.744   1.288  1.00  0.00      WT1  H
+ATOM  10896  OH2 TIP3W6717      13.592 -15.475  20.983  1.00  0.00      WT1  O
+ATOM  10897  H1  TIP3W6717      13.757 -14.692  21.504  1.00  0.00      WT1  H
+ATOM  10898  H2  TIP3W6717      12.622 -15.451  21.018  1.00  0.00      WT1  H
+ATOM  10899  OH2 TIP3W6721      17.142 -13.321 -15.288  1.00  0.00      WT1  O
+ATOM  10900  H1  TIP3W6721      17.970 -13.042 -15.776  1.00  0.00      WT1  H
+ATOM  10901  H2  TIP3W6721      17.212 -14.282 -15.309  1.00  0.00      WT1  H
+ATOM  10902  OH2 TIP3W6722      19.225  -1.228  -3.893  1.00  0.00      WT1  O
+ATOM  10903  H1  TIP3W6722      19.992  -0.798  -4.317  1.00  0.00      WT1  H
+ATOM  10904  H2  TIP3W6722      18.911  -1.755  -4.537  1.00  0.00      WT1  H
+ATOM  10905  OH2 TIP3W6725      17.313 -27.440  -1.526  1.00  0.00      WT1  O
+ATOM  10906  H1  TIP3W6725      16.709 -27.979  -1.061  1.00  0.00      WT1  H
+ATOM  10907  H2  TIP3W6725      17.680 -26.912  -0.826  1.00  0.00      WT1  H
+ATOM  10908  OH2 TIP3W6726      -4.573 -15.795  -4.328  1.00  0.00      WT1  O
+ATOM  10909  H1  TIP3W6726      -3.625 -15.644  -4.324  1.00  0.00      WT1  H
+ATOM  10910  H2  TIP3W6726      -4.683 -16.555  -4.961  1.00  0.00      WT1  H
+ATOM  10911  OH2 TIP3W6727      18.568 -28.572  -6.516  1.00  0.00      WT1  O
+ATOM  10912  H1  TIP3W6727      18.545 -27.838  -5.969  1.00  0.00      WT1  H
+ATOM  10913  H2  TIP3W6727      19.117 -29.258  -6.032  1.00  0.00      WT1  H
+ATOM  10914  OH2 TIP3W6729      20.944 -11.152  -1.137  1.00  0.00      WT1  O
+ATOM  10915  H1  TIP3W6729      20.091 -10.745  -0.760  1.00  0.00      WT1  H
+ATOM  10916  H2  TIP3W6729      20.952 -10.843  -2.037  1.00  0.00      WT1  H
+ATOM  10917  OH2 TIP3W6730      20.434 -18.686  -3.012  1.00  0.00      WT1  O
+ATOM  10918  H1  TIP3W6730      19.559 -18.888  -3.153  1.00  0.00      WT1  H
+ATOM  10919  H2  TIP3W6730      20.484 -17.706  -3.189  1.00  0.00      WT1  H
+ATOM  10920  OH2 TIP3W6735      21.252  -8.045  20.783  1.00  0.00      WT1  O
+ATOM  10921  H1  TIP3W6735      21.710  -7.314  20.360  1.00  0.00      WT1  H
+ATOM  10922  H2  TIP3W6735      21.096  -7.698  21.662  1.00  0.00      WT1  H
+ATOM  10923  OH2 TIP3W6736      19.607 -12.792  17.085  1.00  0.00      WT1  O
+ATOM  10924  H1  TIP3W6736      19.554 -11.923  17.570  1.00  0.00      WT1  H
+ATOM  10925  H2  TIP3W6736      20.260 -12.658  16.404  1.00  0.00      WT1  H
+ATOM  10926  OH2 TIP3W6743      20.883 -19.029 -14.771  1.00  0.00      WT1  O
+ATOM  10927  H1  TIP3W6743      20.155 -18.577 -14.410  1.00  0.00      WT1  H
+ATOM  10928  H2  TIP3W6743      21.525 -18.415 -14.455  1.00  0.00      WT1  H
+ATOM  10929  OH2 TIP3W6750      19.098 -19.320  -6.472  1.00  0.00      WT1  O
+ATOM  10930  H1  TIP3W6750      18.412 -19.364  -7.141  1.00  0.00      WT1  H
+ATOM  10931  H2  TIP3W6750      18.611 -18.965  -5.671  1.00  0.00      WT1  H
+ATOM  10932  OH2 TIP3W6751     -19.538  -5.962   8.946  1.00  0.00      WT1  O
+ATOM  10933  H1  TIP3W6751     -19.205  -6.671   9.539  1.00  0.00      WT1  H
+ATOM  10934  H2  TIP3W6751     -20.486  -5.978   9.145  1.00  0.00      WT1  H
+ATOM  10935  OH2 TIP3W6754      20.351 -28.079  21.816  1.00  0.00      WT1  O
+ATOM  10936  H1  TIP3W6754      19.921 -28.336  22.640  1.00  0.00      WT1  H
+ATOM  10937  H2  TIP3W6754      19.788 -28.353  21.078  1.00  0.00      WT1  H
+ATOM  10938  OH2 TIP3W6758      13.260 -22.477  22.293  1.00  0.00      WT1  O
+ATOM  10939  H1  TIP3W6758      13.860 -21.826  21.820  1.00  0.00      WT1  H
+ATOM  10940  H2  TIP3W6758      13.692 -23.283  22.140  1.00  0.00      WT1  H
+ATOM  10941  OH2 TIP3W6762      21.377  -6.801 -20.538  1.00  0.00      WT1  O
+ATOM  10942  H1  TIP3W6762      22.175  -7.209 -20.206  1.00  0.00      WT1  H
+ATOM  10943  H2  TIP3W6762      21.761  -6.157 -21.204  1.00  0.00      WT1  H
+ATOM  10944  OH2 TIP3W6763      20.277  -9.249 -21.806  1.00  0.00      WT1  O
+ATOM  10945  H1  TIP3W6763      20.466  -9.271 -22.732  1.00  0.00      WT1  H
+ATOM  10946  H2  TIP3W6763      20.611  -8.329 -21.603  1.00  0.00      WT1  H
+ATOM  10947  OH2 TIP3W6773     -18.065  -3.189  19.973  1.00  0.00      WT1  O
+ATOM  10948  H1  TIP3W6773     -18.931  -3.650  20.261  1.00  0.00      WT1  H
+ATOM  10949  H2  TIP3W6773     -18.474  -2.355  19.744  1.00  0.00      WT1  H
+ATOM  10950  OH2 TIP3W6774       5.859  -3.853   5.238  1.00  0.00      WT1  O
+ATOM  10951  H1  TIP3W6774       6.736  -4.253   5.180  1.00  0.00      WT1  H
+ATOM  10952  H2  TIP3W6774       5.226  -4.648   5.316  1.00  0.00      WT1  H
+ATOM  10953  OH2 TIP3W6777      18.982 -28.945  19.651  1.00  0.00      WT1  O
+ATOM  10954  H1  TIP3W6777      18.792 -29.789  19.230  1.00  0.00      WT1  H
+ATOM  10955  H2  TIP3W6777      18.093 -28.548  19.754  1.00  0.00      WT1  H
+ATOM  10956  OH2 TIP3W6788      20.446  -5.674  -7.059  1.00  0.00      WT1  O
+ATOM  10957  H1  TIP3W6788      20.252  -5.451  -6.166  1.00  0.00      WT1  H
+ATOM  10958  H2  TIP3W6788      19.621  -6.212  -7.249  1.00  0.00      WT1  H
+ATOM  10959  OH2 TIP3W6789      18.546  -1.982  11.936  1.00  0.00      WT1  O
+ATOM  10960  H1  TIP3W6789      18.249  -2.681  12.575  1.00  0.00      WT1  H
+ATOM  10961  H2  TIP3W6789      17.787  -1.376  11.913  1.00  0.00      WT1  H
+ATOM  10962  OH2 TIP3W6791      21.285  -2.876 -11.983  1.00  0.00      WT1  O
+ATOM  10963  H1  TIP3W6791      21.746  -2.954 -11.099  1.00  0.00      WT1  H
+ATOM  10964  H2  TIP3W6791      20.590  -3.622 -11.852  1.00  0.00      WT1  H
+ATOM  10965  OH2 TIP3W6794      20.075 -12.263   7.378  1.00  0.00      WT1  O
+ATOM  10966  H1  TIP3W6794      20.767 -12.925   7.161  1.00  0.00      WT1  H
+ATOM  10967  H2  TIP3W6794      19.522 -12.738   8.014  1.00  0.00      WT1  H
+ATOM  10968  OH2 TIP3W6795      22.004  -5.558  19.720  1.00  0.00      WT1  O
+ATOM  10969  H1  TIP3W6795      22.360  -5.206  20.551  1.00  0.00      WT1  H
+ATOM  10970  H2  TIP3W6795      22.449  -4.998  18.981  1.00  0.00      WT1  H
+ATOM  10971  OH2 TIP3W6802       8.573 -11.683  16.890  1.00  0.00      WT1  O
+ATOM  10972  H1  TIP3W6802       7.865 -12.136  16.392  1.00  0.00      WT1  H
+ATOM  10973  H2  TIP3W6802       8.209 -11.442  17.702  1.00  0.00      WT1  H
+ATOM  10974  OH2 TIP3W6803      19.126  -0.903 -15.986  1.00  0.00      WT1  O
+ATOM  10975  H1  TIP3W6803      19.880  -1.276 -15.489  1.00  0.00      WT1  H
+ATOM  10976  H2  TIP3W6803      18.402  -0.855 -15.316  1.00  0.00      WT1  H
+ATOM  10977  OH2 TIP3W6808      17.241  -3.241   3.943  1.00  0.00      WT1  O
+ATOM  10978  H1  TIP3W6808      18.182  -3.003   4.100  1.00  0.00      WT1  H
+ATOM  10979  H2  TIP3W6808      17.314  -3.941   3.257  1.00  0.00      WT1  H
+ATOM  10980  OH2 TIP3W6811      15.755  18.170  -3.792  1.00  0.00      WT1  O
+ATOM  10981  H1  TIP3W6811      16.415  17.545  -3.415  1.00  0.00      WT1  H
+ATOM  10982  H2  TIP3W6811      15.536  17.775  -4.664  1.00  0.00      WT1  H
+ATOM  10983  OH2 TIP3W6813      10.739 -18.277  -5.345  1.00  0.00      WT1  O
+ATOM  10984  H1  TIP3W6813      10.964 -18.921  -6.045  1.00  0.00      WT1  H
+ATOM  10985  H2  TIP3W6813      10.251 -17.521  -5.759  1.00  0.00      WT1  H
+ATOM  10986  OH2 TIP3W6815      11.273  18.321  -1.150  1.00  0.00      WT1  O
+ATOM  10987  H1  TIP3W6815      12.135  18.609  -1.475  1.00  0.00      WT1  H
+ATOM  10988  H2  TIP3W6815      10.800  19.179  -0.941  1.00  0.00      WT1  H
+ATOM  10989  OH2 TIP3W6816      18.009   6.453  11.490  1.00  0.00      WT1  O
+ATOM  10990  H1  TIP3W6816      18.080   7.412  11.187  1.00  0.00      WT1  H
+ATOM  10991  H2  TIP3W6816      18.787   6.309  12.001  1.00  0.00      WT1  H
+ATOM  10992  OH2 TIP3W6817      17.501 -14.599  17.077  1.00  0.00      WT1  O
+ATOM  10993  H1  TIP3W6817      18.192 -13.888  17.191  1.00  0.00      WT1  H
+ATOM  10994  H2  TIP3W6817      17.833 -15.044  16.294  1.00  0.00      WT1  H
+ATOM  10995  OH2 TIP3W6819      20.971 -12.521  12.203  1.00  0.00      WT1  O
+ATOM  10996  H1  TIP3W6819      20.011 -12.368  12.393  1.00  0.00      WT1  H
+ATOM  10997  H2  TIP3W6819      21.099 -12.822  11.274  1.00  0.00      WT1  H
+ATOM  10998  OH2 TIP3W6820      16.447 -11.678  19.086  1.00  0.00      WT1  O
+ATOM  10999  H1  TIP3W6820      17.146 -11.282  18.540  1.00  0.00      WT1  H
+ATOM  11000  H2  TIP3W6820      15.661 -11.635  18.505  1.00  0.00      WT1  H
+ATOM  11001  OH2 TIP3W6830      11.042  17.550   1.741  1.00  0.00      WT1  O
+ATOM  11002  H1  TIP3W6830      11.908  17.057   1.885  1.00  0.00      WT1  H
+ATOM  11003  H2  TIP3W6830      11.040  17.583   0.720  1.00  0.00      WT1  H
+ATOM  11004  OH2 TIP3W6832      18.346   1.584  -0.548  1.00  0.00      WT1  O
+ATOM  11005  H1  TIP3W6832      19.016   1.862   0.092  1.00  0.00      WT1  H
+ATOM  11006  H2  TIP3W6832      17.795   2.418  -0.691  1.00  0.00      WT1  H
+ATOM  11007  OH2 TIP3W6834       3.161   1.760 -19.433  1.00  0.00      WT1  O
+ATOM  11008  H1  TIP3W6834       2.929   2.329 -20.246  1.00  0.00      WT1  H
+ATOM  11009  H2  TIP3W6834       2.381   1.779 -18.796  1.00  0.00      WT1  H
+ATOM  11010  OH2 TIP3W6835      18.033   2.926   4.697  1.00  0.00      WT1  O
+ATOM  11011  H1  TIP3W6835      18.650   3.468   4.171  1.00  0.00      WT1  H
+ATOM  11012  H2  TIP3W6835      18.154   3.205   5.584  1.00  0.00      WT1  H
+ATOM  11013  OH2 TIP3W6837      15.762 -12.217   9.033  1.00  0.00      WT1  O
+ATOM  11014  H1  TIP3W6837      15.516 -11.367   8.597  1.00  0.00      WT1  H
+ATOM  11015  H2  TIP3W6837      14.893 -12.553   9.348  1.00  0.00      WT1  H
+ATOM  11016  OH2 TIP3W6846      19.526   1.301 -22.768  1.00  0.00      WT1  O
+ATOM  11017  H1  TIP3W6846      19.260   0.934 -21.888  1.00  0.00      WT1  H
+ATOM  11018  H2  TIP3W6846      20.394   0.857 -22.974  1.00  0.00      WT1  H
+ATOM  11019  OH2 TIP3W6848      15.619   9.807 -16.453  1.00  0.00      WT1  O
+ATOM  11020  H1  TIP3W6848      15.535  10.639 -15.984  1.00  0.00      WT1  H
+ATOM  11021  H2  TIP3W6848      15.809  10.053 -17.394  1.00  0.00      WT1  H
+ATOM  11022  OH2 TIP3W6851      17.942   5.163  -6.603  1.00  0.00      WT1  O
+ATOM  11023  H1  TIP3W6851      17.603   4.273  -6.299  1.00  0.00      WT1  H
+ATOM  11024  H2  TIP3W6851      18.711   4.886  -7.101  1.00  0.00      WT1  H
+ATOM  11025  OH2 TIP3W6852      15.436  12.344 -15.671  1.00  0.00      WT1  O
+ATOM  11026  H1  TIP3W6852      14.642  12.598 -15.153  1.00  0.00      WT1  H
+ATOM  11027  H2  TIP3W6852      15.088  12.611 -16.540  1.00  0.00      WT1  H
+ATOM  11028  OH2 TIP3W6854      14.342   1.620  -5.186  1.00  0.00      WT1  O
+ATOM  11029  H1  TIP3W6854      14.264   0.717  -5.577  1.00  0.00      WT1  H
+ATOM  11030  H2  TIP3W6854      15.076   2.022  -5.679  1.00  0.00      WT1  H
+ATOM  11031  OH2 TIP3W6855      10.654  -8.514  -2.277  1.00  0.00      WT1  O
+ATOM  11032  H1  TIP3W6855      10.919  -7.892  -1.630  1.00  0.00      WT1  H
+ATOM  11033  H2  TIP3W6855      10.547  -9.294  -1.762  1.00  0.00      WT1  H
+ATOM  11034  OH2 TIP3W6859      18.851   0.604  10.322  1.00  0.00      WT1  O
+ATOM  11035  H1  TIP3W6859      19.155   0.941  11.191  1.00  0.00      WT1  H
+ATOM  11036  H2  TIP3W6859      18.736   1.426   9.828  1.00  0.00      WT1  H
+ATOM  11037  OH2 TIP3W6867       5.760   0.689  -6.912  1.00  0.00      WT1  O
+ATOM  11038  H1  TIP3W6867       5.820   1.660  -6.744  1.00  0.00      WT1  H
+ATOM  11039  H2  TIP3W6867       4.788   0.566  -7.045  1.00  0.00      WT1  H
+ATOM  11040  OH2 TIP3W6877       9.204  -1.758   5.679  1.00  0.00      WT1  O
+ATOM  11041  H1  TIP3W6877       9.162  -0.904   6.074  1.00  0.00      WT1  H
+ATOM  11042  H2  TIP3W6877      10.145  -2.010   5.777  1.00  0.00      WT1  H
+ATOM  11043  OH2 TIP3W6882      18.861   4.489   9.563  1.00  0.00      WT1  O
+ATOM  11044  H1  TIP3W6882      18.492   4.694  10.443  1.00  0.00      WT1  H
+ATOM  11045  H2  TIP3W6882      19.723   4.859   9.630  1.00  0.00      WT1  H
+ATOM  11046  OH2 TIP3W6887      22.166  10.976 -13.375  1.00  0.00      WT1  O
+ATOM  11047  H1  TIP3W6887      22.009  10.455 -12.530  1.00  0.00      WT1  H
+ATOM  11048  H2  TIP3W6887      21.256  11.180 -13.657  1.00  0.00      WT1  H
+ATOM  11049  OH2 TIP3W6889      13.455  15.619 -13.503  1.00  0.00      WT1  O
+ATOM  11050  H1  TIP3W6889      12.550  15.598 -13.189  1.00  0.00      WT1  H
+ATOM  11051  H2  TIP3W6889      13.493  14.798 -14.034  1.00  0.00      WT1  H
+ATOM  11052  OH2 TIP3W6894      20.499  17.117   7.519  1.00  0.00      WT1  O
+ATOM  11053  H1  TIP3W6894      21.126  17.886   7.323  1.00  0.00      WT1  H
+ATOM  11054  H2  TIP3W6894      19.718  17.469   7.150  1.00  0.00      WT1  H
+ATOM  11055  OH2 TIP3W6897      20.568   8.561   0.760  1.00  0.00      WT1  O
+ATOM  11056  H1  TIP3W6897      20.229   9.406   0.408  1.00  0.00      WT1  H
+ATOM  11057  H2  TIP3W6897      21.117   8.773   1.474  1.00  0.00      WT1  H
+ATOM  11058  OH2 TIP3W6901      18.984   0.795  14.878  1.00  0.00      WT1  O
+ATOM  11059  H1  TIP3W6901      18.827   1.539  15.498  1.00  0.00      WT1  H
+ATOM  11060  H2  TIP3W6901      18.498   0.105  15.353  1.00  0.00      WT1  H
+ATOM  11061  OH2 TIP3W6902       7.001  10.060  19.063  1.00  0.00      WT1  O
+ATOM  11062  H1  TIP3W6902       6.327  10.523  19.620  1.00  0.00      WT1  H
+ATOM  11063  H2  TIP3W6902       7.821  10.263  19.571  1.00  0.00      WT1  H
+ATOM  11064  OH2 TIP3W6917      14.723  -0.469   6.831  1.00  0.00      WT1  O
+ATOM  11065  H1  TIP3W6917      14.820  -1.375   6.459  1.00  0.00      WT1  H
+ATOM  11066  H2  TIP3W6917      15.288   0.054   6.252  1.00  0.00      WT1  H
+ATOM  11067  OH2 TIP3W6918      18.655  15.266   8.713  1.00  0.00      WT1  O
+ATOM  11068  H1  TIP3W6918      19.419  15.593   8.172  1.00  0.00      WT1  H
+ATOM  11069  H2  TIP3W6918      19.059  14.417   8.951  1.00  0.00      WT1  H
+ATOM  11070  OH2 TIP3W6928      18.085  15.591 -18.115  1.00  0.00      WT1  O
+ATOM  11071  H1  TIP3W6928      18.903  15.125 -18.392  1.00  0.00      WT1  H
+ATOM  11072  H2  TIP3W6928      17.856  16.255 -18.814  1.00  0.00      WT1  H
+ATOM  11073  OH2 TIP3W6930      16.665  18.140 -19.206  1.00  0.00      WT1  O
+ATOM  11074  H1  TIP3W6930      17.046  18.467 -20.033  1.00  0.00      WT1  H
+ATOM  11075  H2  TIP3W6930      16.921  18.810 -18.567  1.00  0.00      WT1  H
+ATOM  11076  OH2 TIP3W6939      14.839  17.751   3.429  1.00  0.00      WT1  O
+ATOM  11077  H1  TIP3W6939      14.167  17.267   2.882  1.00  0.00      WT1  H
+ATOM  11078  H2  TIP3W6939      14.951  17.116   4.154  1.00  0.00      WT1  H
+ATOM  11079  OH2 TIP3W6942      19.080  20.871  16.353  1.00  0.00      WT1  O
+ATOM  11080  H1  TIP3W6942      18.542  21.608  15.909  1.00  0.00      WT1  H
+ATOM  11081  H2  TIP3W6942      18.426  20.445  16.946  1.00  0.00      WT1  H
+ATOM  11082  OH2 TIP3W6952      19.871 -28.039 -10.706  1.00  0.00      WT1  O
+ATOM  11083  H1  TIP3W6952      19.553 -27.101 -10.739  1.00  0.00      WT1  H
+ATOM  11084  H2  TIP3W6952      20.623 -27.963 -10.077  1.00  0.00      WT1  H
+ATOM  11085  OH2 TIP3W6954      19.447  16.682  -1.768  1.00  0.00      WT1  O
+ATOM  11086  H1  TIP3W6954      19.561  16.818  -0.804  1.00  0.00      WT1  H
+ATOM  11087  H2  TIP3W6954      19.939  17.398  -2.263  1.00  0.00      WT1  H
+ATOM  11088  OH2 TIP3W6956      17.024  24.711  -0.418  1.00  0.00      WT1  O
+ATOM  11089  H1  TIP3W6956      17.680  24.185   0.099  1.00  0.00      WT1  H
+ATOM  11090  H2  TIP3W6956      17.455  25.594  -0.480  1.00  0.00      WT1  H
+ATOM  11091  OH2 TIP3W6957       4.651  28.240 -11.769  1.00  0.00      WT1  O
+ATOM  11092  H1  TIP3W6957       3.851  27.964 -11.276  1.00  0.00      WT1  H
+ATOM  11093  H2  TIP3W6957       5.378  27.690 -11.501  1.00  0.00      WT1  H
+ATOM  11094  OH2 TIP3W6960      20.120  21.931   7.670  1.00  0.00      WT1  O
+ATOM  11095  H1  TIP3W6960      19.639  21.116   7.726  1.00  0.00      WT1  H
+ATOM  11096  H2  TIP3W6960      20.843  21.647   7.064  1.00  0.00      WT1  H
+ATOM  11097  OH2 TIP3W6961       9.374  17.777   9.723  1.00  0.00      WT1  O
+ATOM  11098  H1  TIP3W6961       8.963  16.894   9.810  1.00  0.00      WT1  H
+ATOM  11099  H2  TIP3W6961       9.353  17.800   8.787  1.00  0.00      WT1  H
+ATOM  11100  OH2 TIP3W6962      13.343  10.604  15.523  1.00  0.00      WT1  O
+ATOM  11101  H1  TIP3W6962      13.559  11.233  16.289  1.00  0.00      WT1  H
+ATOM  11102  H2  TIP3W6962      13.591   9.745  15.862  1.00  0.00      WT1  H
+ATOM  11103  OH2 TIP3W6968      21.129   3.106  21.492  1.00  0.00      WT1  O
+ATOM  11104  H1  TIP3W6968      20.878   3.512  22.380  1.00  0.00      WT1  H
+ATOM  11105  H2  TIP3W6968      21.553   2.261  21.681  1.00  0.00      WT1  H
+ATOM  11106  OH2 TIP3W6975      14.102 -28.136  -5.936  1.00  0.00      WT1  O
+ATOM  11107  H1  TIP3W6975      14.307 -28.277  -6.848  1.00  0.00      WT1  H
+ATOM  11108  H2  TIP3W6975      13.338 -28.674  -5.750  1.00  0.00      WT1  H
+ATOM  11109  OH2 TIP3W6979      15.944  -4.181  12.051  1.00  0.00      WT1  O
+ATOM  11110  H1  TIP3W6979      16.632  -3.988  12.695  1.00  0.00      WT1  H
+ATOM  11111  H2  TIP3W6979      15.593  -5.050  12.281  1.00  0.00      WT1  H
+ATOM  11112  OH2 TIP3W6980     -20.701  23.689  -3.804  1.00  0.00      WT1  O
+ATOM  11113  H1  TIP3W6980     -21.083  22.831  -4.069  1.00  0.00      WT1  H
+ATOM  11114  H2  TIP3W6980     -20.820  23.661  -2.846  1.00  0.00      WT1  H
+ATOM  11115  OH2 TIP3W6984      12.458  28.056  11.246  1.00  0.00      WT1  O
+ATOM  11116  H1  TIP3W6984      12.596  29.017  11.228  1.00  0.00      WT1  H
+ATOM  11117  H2  TIP3W6984      11.786  27.919  11.896  1.00  0.00      WT1  H
+ATOM  11118  OH2 TIP3W6986      17.516  13.531  11.438  1.00  0.00      WT1  O
+ATOM  11119  H1  TIP3W6986      17.021  13.185  10.672  1.00  0.00      WT1  H
+ATOM  11120  H2  TIP3W6986      17.331  14.449  11.402  1.00  0.00      WT1  H
+ATOM  11121  OH2 TIP3W6991      18.265  22.579  21.580  1.00  0.00      WT1  O
+ATOM  11122  H1  TIP3W6991      18.192  22.443  20.603  1.00  0.00      WT1  H
+ATOM  11123  H2  TIP3W6991      18.154  23.543  21.771  1.00  0.00      WT1  H
+ATOM  11124  OH2 TIP3W6995      15.100  28.991 -12.835  1.00  0.00      WT1  O
+ATOM  11125  H1  TIP3W6995      14.507  28.486 -12.389  1.00  0.00      WT1  H
+ATOM  11126  H2  TIP3W6995      14.771  29.884 -12.742  1.00  0.00      WT1  H
+ATOM  11127  OH2 TIP3W7000      15.664  23.036  -2.164  1.00  0.00      WT1  O
+ATOM  11128  H1  TIP3W7000      16.324  23.495  -1.656  1.00  0.00      WT1  H
+ATOM  11129  H2  TIP3W7000      16.078  22.853  -3.007  1.00  0.00      WT1  H
+ATOM  11130  OH2 TIP3W7014      12.867  24.479 -21.594  1.00  0.00      WT1  O
+ATOM  11131  H1  TIP3W7014      12.162  23.807 -21.728  1.00  0.00      WT1  H
+ATOM  11132  H2  TIP3W7014      13.648  23.893 -21.618  1.00  0.00      WT1  H
+ATOM  11133  OH2 TIP3W7015      18.270  22.106 -11.598  1.00  0.00      WT1  O
+ATOM  11134  H1  TIP3W7015      19.108  22.384 -11.935  1.00  0.00      WT1  H
+ATOM  11135  H2  TIP3W7015      18.469  21.786 -10.719  1.00  0.00      WT1  H
+ATOM  11136  OH2 TIP3W7017      13.481 -31.206 -20.847  1.00  0.00      WT1  O
+ATOM  11137  H1  TIP3W7017      12.933 -31.047 -21.668  1.00  0.00      WT1  H
+ATOM  11138  H2  TIP3W7017      14.330 -30.908 -21.131  1.00  0.00      WT1  H
+ATOM  11139  OH2 TIP3W7018      14.612  26.417 -14.665  1.00  0.00      WT1  O
+ATOM  11140  H1  TIP3W7018      14.879  27.343 -14.699  1.00  0.00      WT1  H
+ATOM  11141  H2  TIP3W7018      14.809  26.096 -13.768  1.00  0.00      WT1  H
+ATOM  11142  OH2 TIP3W7019      19.528 -21.723 -14.062  1.00  0.00      WT1  O
+ATOM  11143  H1  TIP3W7019      19.761 -20.823 -14.376  1.00  0.00      WT1  H
+ATOM  11144  H2  TIP3W7019      18.612 -21.715 -13.705  1.00  0.00      WT1  H
+ATOM  11145  OH2 TIP3W7021      16.943 -21.848  -1.524  1.00  0.00      WT1  O
+ATOM  11146  H1  TIP3W7021      16.825 -21.034  -1.073  1.00  0.00      WT1  H
+ATOM  11147  H2  TIP3W7021      17.230 -21.503  -2.471  1.00  0.00      WT1  H
+ATOM  11148  OH2 TIP3W7022      12.716  21.763   3.982  1.00  0.00      WT1  O
+ATOM  11149  H1  TIP3W7022      12.153  22.438   4.430  1.00  0.00      WT1  H
+ATOM  11150  H2  TIP3W7022      12.131  20.979   3.872  1.00  0.00      WT1  H
+ATOM  11151  OH2 TIP3W7024      20.763  22.404  -6.746  1.00  0.00      WT1  O
+ATOM  11152  H1  TIP3W7024      20.549  22.590  -5.862  1.00  0.00      WT1  H
+ATOM  11153  H2  TIP3W7024      21.250  21.554  -6.685  1.00  0.00      WT1  H
+ATOM  11154  OH2 TIP3W7027     -21.869 -31.025  12.404  1.00  0.00      WT1  O
+ATOM  11155  H1  TIP3W7027     -21.039 -31.545  12.496  1.00  0.00      WT1  H
+ATOM  11156  H2  TIP3W7027     -22.039 -30.783  13.290  1.00  0.00      WT1  H
+ATOM  11157  OH2 TIP3W7041      15.247 -21.025  -9.276  1.00  0.00      WT1  O
+ATOM  11158  H1  TIP3W7041      14.886 -21.742  -9.842  1.00  0.00      WT1  H
+ATOM  11159  H2  TIP3W7041      15.704 -21.519  -8.609  1.00  0.00      WT1  H
+ATOM  11160  OH2 TIP3W7044      19.858  26.371  -5.291  1.00  0.00      WT1  O
+ATOM  11161  H1  TIP3W7044      20.811  26.350  -5.525  1.00  0.00      WT1  H
+ATOM  11162  H2  TIP3W7044      19.876  25.821  -4.511  1.00  0.00      WT1  H
+ATOM  11163  OH2 TIP3W7045      19.982  17.428   0.789  1.00  0.00      WT1  O
+ATOM  11164  H1  TIP3W7045      19.021  17.174   1.003  1.00  0.00      WT1  H
+ATOM  11165  H2  TIP3W7045      20.526  17.224   1.587  1.00  0.00      WT1  H
+ATOM  11166  OH2 TIP3W7046      17.724 -30.938  22.255  1.00  0.00      WT1  O
+ATOM  11167  H1  TIP3W7046      18.446 -31.027  21.621  1.00  0.00      WT1  H
+ATOM  11168  H2  TIP3W7046      17.786 -31.719  22.729  1.00  0.00      WT1  H
+ATOM  11169  OH2 TIP3W7052      12.193 -17.235 -15.139  1.00  0.00      WT1  O
+ATOM  11170  H1  TIP3W7052      12.612 -17.614 -14.406  1.00  0.00      WT1  H
+ATOM  11171  H2  TIP3W7052      11.871 -18.024 -15.620  1.00  0.00      WT1  H
+ATOM  11172  OH2 TIP3W7058       5.110 -13.773  -8.851  1.00  0.00      WT1  O
+ATOM  11173  H1  TIP3W7058       4.355 -13.391  -8.403  1.00  0.00      WT1  H
+ATOM  11174  H2  TIP3W7058       5.838 -13.393  -8.269  1.00  0.00      WT1  H
+ATOM  11175  OH2 TIP3W7061      17.924  28.603 -10.746  1.00  0.00      WT1  O
+ATOM  11176  H1  TIP3W7061      18.760  28.860 -11.206  1.00  0.00      WT1  H
+ATOM  11177  H2  TIP3W7061      17.335  28.224 -11.445  1.00  0.00      WT1  H
+ATOM  11178  OH2 TIP3W7062      15.476 -16.997  -2.862  1.00  0.00      WT1  O
+ATOM  11179  H1  TIP3W7062      14.753 -17.267  -2.311  1.00  0.00      WT1  H
+ATOM  11180  H2  TIP3W7062      15.070 -16.404  -3.563  1.00  0.00      WT1  H
+ATOM  11181  OH2 TIP3W7067      16.623 -27.703  14.130  1.00  0.00      WT1  O
+ATOM  11182  H1  TIP3W7067      17.534 -28.066  14.235  1.00  0.00      WT1  H
+ATOM  11183  H2  TIP3W7067      16.347 -27.776  15.055  1.00  0.00      WT1  H
+ATOM  11184  OH2 TIP3W7068      10.894 -24.199   8.920  1.00  0.00      WT1  O
+ATOM  11185  H1  TIP3W7068      10.987 -23.356   8.399  1.00  0.00      WT1  H
+ATOM  11186  H2  TIP3W7068      11.821 -24.531   8.963  1.00  0.00      WT1  H
+ATOM  11187  OH2 TIP3W7078      11.067 -11.033 -18.705  1.00  0.00      WT1  O
+ATOM  11188  H1  TIP3W7078      11.116 -11.569 -19.492  1.00  0.00      WT1  H
+ATOM  11189  H2  TIP3W7078      10.302 -11.373 -18.238  1.00  0.00      WT1  H
+ATOM  11190  OH2 TIP3W7088      18.266 -24.325  22.809  1.00  0.00      WT1  O
+ATOM  11191  H1  TIP3W7088      19.155 -24.710  22.778  1.00  0.00      WT1  H
+ATOM  11192  H2  TIP3W7088      18.152 -23.982  21.914  1.00  0.00      WT1  H
+ATOM  11193  OH2 TIP3W7099      19.780  -6.519  18.143  1.00  0.00      WT1  O
+ATOM  11194  H1  TIP3W7099      20.510  -6.163  18.668  1.00  0.00      WT1  H
+ATOM  11195  H2  TIP3W7099      20.150  -7.249  17.591  1.00  0.00      WT1  H
+ATOM  11196  OH2 TIP3W7105      19.409 -28.816   2.093  1.00  0.00      WT1  O
+ATOM  11197  H1  TIP3W7105      19.001 -28.209   2.725  1.00  0.00      WT1  H
+ATOM  11198  H2  TIP3W7105      20.310 -28.504   1.888  1.00  0.00      WT1  H
+ATOM  11199  OH2 TIP3W7109       9.157 -17.660  20.352  1.00  0.00      WT1  O
+ATOM  11200  H1  TIP3W7109       8.729 -18.298  20.962  1.00  0.00      WT1  H
+ATOM  11201  H2  TIP3W7109       9.926 -18.160  20.099  1.00  0.00      WT1  H
+ATOM  11202  OH2 TIP3W7121      15.229 -25.833  -9.239  1.00  0.00      WT1  O
+ATOM  11203  H1  TIP3W7121      14.389 -25.305  -9.295  1.00  0.00      WT1  H
+ATOM  11204  H2  TIP3W7121      15.937 -25.270  -9.121  1.00  0.00      WT1  H
+ATOM  11205  OH2 TIP3W7122      20.711 -30.407 -12.369  1.00  0.00      WT1  O
+ATOM  11206  H1  TIP3W7122      20.276 -29.633 -11.867  1.00  0.00      WT1  H
+ATOM  11207  H2  TIP3W7122      21.688 -30.214 -12.117  1.00  0.00      WT1  H
+ATOM  11208  OH2 TIP3W7123      17.009 -16.015  -7.490  1.00  0.00      WT1  O
+ATOM  11209  H1  TIP3W7123      17.942 -16.127  -7.507  1.00  0.00      WT1  H
+ATOM  11210  H2  TIP3W7123      16.876 -15.535  -6.652  1.00  0.00      WT1  H
+ATOM  11211  OH2 TIP3W7125      18.741  -1.188  -1.125  1.00  0.00      WT1  O
+ATOM  11212  H1  TIP3W7125      18.668  -0.236  -0.879  1.00  0.00      WT1  H
+ATOM  11213  H2  TIP3W7125      18.953  -1.122  -2.080  1.00  0.00      WT1  H
+ATOM  11214  OH2 TIP3W7126      21.725 -19.557   1.045  1.00  0.00      WT1  O
+ATOM  11215  H1  TIP3W7126      22.046 -19.598   0.162  1.00  0.00      WT1  H
+ATOM  11216  H2  TIP3W7126      22.502 -19.299   1.590  1.00  0.00      WT1  H
+ATOM  11217  OH2 TIP3W7130      15.379 -23.495  14.832  1.00  0.00      WT1  O
+ATOM  11218  H1  TIP3W7130      15.141 -22.886  14.099  1.00  0.00      WT1  H
+ATOM  11219  H2  TIP3W7130      15.444 -22.974  15.574  1.00  0.00      WT1  H
+ATOM  11220  OH2 TIP3W7132      19.363 -30.220  -0.407  1.00  0.00      WT1  O
+ATOM  11221  H1  TIP3W7132      20.021 -29.626  -0.759  1.00  0.00      WT1  H
+ATOM  11222  H2  TIP3W7132      19.314 -29.968   0.512  1.00  0.00      WT1  H
+ATOM  11223  OH2 TIP3W7133     -19.011 -14.830  12.226  1.00  0.00      WT1  O
+ATOM  11224  H1  TIP3W7133     -18.058 -14.808  12.038  1.00  0.00      WT1  H
+ATOM  11225  H2  TIP3W7133     -19.291 -15.664  11.831  1.00  0.00      WT1  H
+ATOM  11226  OH2 TIP3W7145      21.722 -10.723 -20.167  1.00  0.00      WT1  O
+ATOM  11227  H1  TIP3W7145      21.187 -10.564 -20.912  1.00  0.00      WT1  H
+ATOM  11228  H2  TIP3W7145      21.900  -9.827 -19.884  1.00  0.00      WT1  H
+ATOM  11229  OH2 TIP3W7147      13.580  -6.051 -16.517  1.00  0.00      WT1  O
+ATOM  11230  H1  TIP3W7147      12.742  -5.877 -16.088  1.00  0.00      WT1  H
+ATOM  11231  H2  TIP3W7147      14.163  -5.289 -16.192  1.00  0.00      WT1  H
+ATOM  11232  OH2 TIP3W7166      21.952 -18.918 -10.104  1.00  0.00      WT1  O
+ATOM  11233  H1  TIP3W7166      21.148 -18.728 -10.607  1.00  0.00      WT1  H
+ATOM  11234  H2  TIP3W7166      21.545 -18.819  -9.204  1.00  0.00      WT1  H
+ATOM  11235  OH2 TIP3W7168      20.681 -16.791   7.175  1.00  0.00      WT1  O
+ATOM  11236  H1  TIP3W7168      20.798 -16.838   6.176  1.00  0.00      WT1  H
+ATOM  11237  H2  TIP3W7168      20.136 -17.560   7.436  1.00  0.00      WT1  H
+ATOM  11238  OH2 TIP3W7170      14.842  -9.610  11.179  1.00  0.00      WT1  O
+ATOM  11239  H1  TIP3W7170      15.047  -9.037  11.918  1.00  0.00      WT1  H
+ATOM  11240  H2  TIP3W7170      13.934  -9.489  11.021  1.00  0.00      WT1  H
+ATOM  11241  OH2 TIP3W7171      20.323 -19.989  10.803  1.00  0.00      WT1  O
+ATOM  11242  H1  TIP3W7171      20.463 -20.472   9.936  1.00  0.00      WT1  H
+ATOM  11243  H2  TIP3W7171      21.211 -19.860  11.020  1.00  0.00      WT1  H
+ATOM  11244  OH2 TIP3W7174      16.634 -25.394  12.610  1.00  0.00      WT1  O
+ATOM  11245  H1  TIP3W7174      16.091 -24.824  13.194  1.00  0.00      WT1  H
+ATOM  11246  H2  TIP3W7174      16.736 -26.164  13.150  1.00  0.00      WT1  H
+ATOM  11247  OH2 TIP3W7176      20.089 -28.822   8.875  1.00  0.00      WT1  O
+ATOM  11248  H1  TIP3W7176      20.731 -29.238   9.427  1.00  0.00      WT1  H
+ATOM  11249  H2  TIP3W7176      20.205 -29.345   8.082  1.00  0.00      WT1  H
+ATOM  11250  OH2 TIP3W7182      17.589 -17.351 -22.779  1.00  0.00      WT1  O
+ATOM  11251  H1  TIP3W7182      16.664 -17.183 -22.572  1.00  0.00      WT1  H
+ATOM  11252  H2  TIP3W7182      18.018 -16.944 -22.046  1.00  0.00      WT1  H
+ATOM  11253  OH2 TIP3W7185      17.046 -14.763 -18.224  1.00  0.00      WT1  O
+ATOM  11254  H1  TIP3W7185      17.429 -15.035 -17.406  1.00  0.00      WT1  H
+ATOM  11255  H2  TIP3W7185      16.085 -14.538 -17.996  1.00  0.00      WT1  H
+ATOM  11256  OH2 TIP3W7192      13.087  -2.650   2.100  1.00  0.00      WT1  O
+ATOM  11257  H1  TIP3W7192      13.458  -2.156   1.344  1.00  0.00      WT1  H
+ATOM  11258  H2  TIP3W7192      13.336  -2.054   2.848  1.00  0.00      WT1  H
+ATOM  11259  OH2 TIP3W7193      21.597 -15.257  18.069  1.00  0.00      WT1  O
+ATOM  11260  H1  TIP3W7193      21.378 -14.572  17.405  1.00  0.00      WT1  H
+ATOM  11261  H2  TIP3W7193      21.352 -14.773  18.863  1.00  0.00      WT1  H
+ATOM  11262  OH2 TIP3W7196     -14.760 -11.588  16.679  1.00  0.00      WT1  O
+ATOM  11263  H1  TIP3W7196     -15.365 -11.342  17.345  1.00  0.00      WT1  H
+ATOM  11264  H2  TIP3W7196     -14.929 -12.495  16.533  1.00  0.00      WT1  H
+ATOM  11265  OH2 TIP3W7198      18.372  -6.404  15.888  1.00  0.00      WT1  O
+ATOM  11266  H1  TIP3W7198      18.986  -6.700  15.089  1.00  0.00      WT1  H
+ATOM  11267  H2  TIP3W7198      18.980  -6.319  16.672  1.00  0.00      WT1  H
+ATOM  11268  OH2 TIP3W7203      17.910  -4.289 -17.591  1.00  0.00      WT1  O
+ATOM  11269  H1  TIP3W7203      18.270  -4.881 -18.312  1.00  0.00      WT1  H
+ATOM  11270  H2  TIP3W7203      18.718  -4.093 -17.046  1.00  0.00      WT1  H
+ATOM  11271  OH2 TIP3W7210      18.429 -12.416 -12.907  1.00  0.00      WT1  O
+ATOM  11272  H1  TIP3W7210      17.880 -12.740 -12.190  1.00  0.00      WT1  H
+ATOM  11273  H2  TIP3W7210      17.885 -12.730 -13.695  1.00  0.00      WT1  H
+ATOM  11274  OH2 TIP3W7215       8.659  -8.686  18.368  1.00  0.00      WT1  O
+ATOM  11275  H1  TIP3W7215       9.310  -8.855  17.652  1.00  0.00      WT1  H
+ATOM  11276  H2  TIP3W7215       8.092  -9.487  18.359  1.00  0.00      WT1  H
+ATOM  11277  OH2 TIP3W7216      20.788  -9.530   8.160  1.00  0.00      WT1  O
+ATOM  11278  H1  TIP3W7216      20.568 -10.497   8.154  1.00  0.00      WT1  H
+ATOM  11279  H2  TIP3W7216      21.612  -9.568   7.669  1.00  0.00      WT1  H
+ATOM  11280  OH2 TIP3W7218      18.188  31.683  18.608  1.00  0.00      WT1  O
+ATOM  11281  H1  TIP3W7218      18.814  31.790  17.874  1.00  0.00      WT1  H
+ATOM  11282  H2  TIP3W7218      18.588  30.971  19.139  1.00  0.00      WT1  H
+ATOM  11283  OH2 TIP3W7222     -16.331 -22.605 -22.830  1.00  0.00      WT1  O
+ATOM  11284  H1  TIP3W7222     -15.632 -23.286 -22.523  1.00  0.00      WT1  H
+ATOM  11285  H2  TIP3W7222     -17.127 -23.143 -22.998  1.00  0.00      WT1  H
+ATOM  11286  OH2 TIP3W7231      16.026  -7.620  16.011  1.00  0.00      WT1  O
+ATOM  11287  H1  TIP3W7231      16.968  -7.399  15.920  1.00  0.00      WT1  H
+ATOM  11288  H2  TIP3W7231      15.949  -7.740  16.985  1.00  0.00      WT1  H
+ATOM  11289  OH2 TIP3W7253      22.180  -7.201 -13.706  1.00  0.00      WT1  O
+ATOM  11290  H1  TIP3W7253      22.431  -7.346 -14.679  1.00  0.00      WT1  H
+ATOM  11291  H2  TIP3W7253      21.365  -6.680 -13.790  1.00  0.00      WT1  H
+ATOM  11292  OH2 TIP3W7257      10.171  -6.560  16.581  1.00  0.00      WT1  O
+ATOM  11293  H1  TIP3W7257      10.380  -5.824  17.083  1.00  0.00      WT1  H
+ATOM  11294  H2  TIP3W7257      10.466  -7.325  17.065  1.00  0.00      WT1  H
+ATOM  11295  OH2 TIP3W7262      17.809  -7.279  20.565  1.00  0.00      WT1  O
+ATOM  11296  H1  TIP3W7262      17.449  -8.168  20.667  1.00  0.00      WT1  H
+ATOM  11297  H2  TIP3W7262      18.482  -7.423  19.944  1.00  0.00      WT1  H
+ATOM  11298  OH2 TIP3W7271      15.954  18.508 -10.217  1.00  0.00      WT1  O
+ATOM  11299  H1  TIP3W7271      16.416  19.144 -10.757  1.00  0.00      WT1  H
+ATOM  11300  H2  TIP3W7271      15.719  17.811 -10.855  1.00  0.00      WT1  H
+ATOM  11301  OH2 TIP3W7274      16.877  15.939   6.569  1.00  0.00      WT1  O
+ATOM  11302  H1  TIP3W7274      16.295  16.689   6.782  1.00  0.00      WT1  H
+ATOM  11303  H2  TIP3W7274      17.433  15.744   7.354  1.00  0.00      WT1  H
+ATOM  11304  OH2 TIP3W7295     -21.735  -9.761   3.085  1.00  0.00      WT1  O
+ATOM  11305  H1  TIP3W7295     -21.499 -10.571   2.641  1.00  0.00      WT1  H
+ATOM  11306  H2  TIP3W7295     -22.345 -10.039   3.792  1.00  0.00      WT1  H
+ATOM  11307  OH2 TIP3W7296       8.120  10.909   3.410  1.00  0.00      WT1  O
+ATOM  11308  H1  TIP3W7296       7.181  11.260   3.282  1.00  0.00      WT1  H
+ATOM  11309  H2  TIP3W7296       8.155  10.517   4.283  1.00  0.00      WT1  H
+ATOM  11310  OH2 TIP3W7305      21.177  -8.332  16.663  1.00  0.00      WT1  O
+ATOM  11311  H1  TIP3W7305      21.724  -9.106  16.989  1.00  0.00      WT1  H
+ATOM  11312  H2  TIP3W7305      21.514  -8.193  15.756  1.00  0.00      WT1  H
+ATOM  11313  OH2 TIP3W7312      20.189  -5.616  -4.347  1.00  0.00      WT1  O
+ATOM  11314  H1  TIP3W7312      19.305  -5.304  -4.242  1.00  0.00      WT1  H
+ATOM  11315  H2  TIP3W7312      20.595  -5.364  -3.477  1.00  0.00      WT1  H
+ATOM  11316  OH2 TIP3W7314      19.172   0.525 -10.533  1.00  0.00      WT1  O
+ATOM  11317  H1  TIP3W7314      19.368   0.127  -9.708  1.00  0.00      WT1  H
+ATOM  11318  H2  TIP3W7314      18.689   1.305 -10.303  1.00  0.00      WT1  H
+ATOM  11319  OH2 TIP3W7316      19.097   7.954   6.008  1.00  0.00      WT1  O
+ATOM  11320  H1  TIP3W7316      18.818   7.247   6.651  1.00  0.00      WT1  H
+ATOM  11321  H2  TIP3W7316      19.652   7.448   5.413  1.00  0.00      WT1  H
+ATOM  11322  OH2 TIP3W7321      19.498  17.265  18.552  1.00  0.00      WT1  O
+ATOM  11323  H1  TIP3W7321      18.981  17.660  17.857  1.00  0.00      WT1  H
+ATOM  11324  H2  TIP3W7321      19.657  17.944  19.275  1.00  0.00      WT1  H
+ATOM  11325  OH2 TIP3W7331      20.635   4.539  -3.681  1.00  0.00      WT1  O
+ATOM  11326  H1  TIP3W7331      20.243   5.176  -3.122  1.00  0.00      WT1  H
+ATOM  11327  H2  TIP3W7331      19.862   4.109  -4.120  1.00  0.00      WT1  H
+ATOM  11328  OH2 TIP3W7335      16.209   6.808 -12.339  1.00  0.00      WT1  O
+ATOM  11329  H1  TIP3W7335      16.615   7.433 -12.931  1.00  0.00      WT1  H
+ATOM  11330  H2  TIP3W7335      16.007   6.062 -12.930  1.00  0.00      WT1  H
+ATOM  11331  OH2 TIP3W7351      14.862  16.767 -17.530  1.00  0.00      WT1  O
+ATOM  11332  H1  TIP3W7351      15.306  17.270 -18.265  1.00  0.00      WT1  H
+ATOM  11333  H2  TIP3W7351      13.992  16.995 -17.673  1.00  0.00      WT1  H
+ATOM  11334  OH2 TIP3W7352      15.107   1.535 -10.444  1.00  0.00      WT1  O
+ATOM  11335  H1  TIP3W7352      15.750   1.764  -9.699  1.00  0.00      WT1  H
+ATOM  11336  H2  TIP3W7352      14.375   2.111 -10.249  1.00  0.00      WT1  H
+ATOM  11337  OH2 TIP3W7355      21.233  12.786  -4.816  1.00  0.00      WT1  O
+ATOM  11338  H1  TIP3W7355      21.131  13.628  -4.420  1.00  0.00      WT1  H
+ATOM  11339  H2  TIP3W7355      22.205  12.702  -4.794  1.00  0.00      WT1  H
+ATOM  11340  OH2 TIP3W7374      12.199   2.199 -14.501  1.00  0.00      WT1  O
+ATOM  11341  H1  TIP3W7374      12.239   1.824 -15.393  1.00  0.00      WT1  H
+ATOM  11342  H2  TIP3W7374      11.404   1.810 -14.104  1.00  0.00      WT1  H
+ATOM  11343  OH2 TIP3W7384      14.555  23.254  19.096  1.00  0.00      WT1  O
+ATOM  11344  H1  TIP3W7384      13.722  23.074  18.500  1.00  0.00      WT1  H
+ATOM  11345  H2  TIP3W7384      14.979  24.036  18.691  1.00  0.00      WT1  H
+ATOM  11346  OH2 TIP3W7386      10.210  18.833  22.358  1.00  0.00      WT1  O
+ATOM  11347  H1  TIP3W7386      10.806  19.551  22.559  1.00  0.00      WT1  H
+ATOM  11348  H2  TIP3W7386      10.227  18.874  21.421  1.00  0.00      WT1  H
+ATOM  11349  OH2 TIP3W7395      16.061   4.409 -13.908  1.00  0.00      WT1  O
+ATOM  11350  H1  TIP3W7395      16.613   3.686 -14.202  1.00  0.00      WT1  H
+ATOM  11351  H2  TIP3W7395      15.369   4.055 -13.388  1.00  0.00      WT1  H
+ATOM  11352  OH2 TIP3W7396      20.230  16.035  -7.069  1.00  0.00      WT1  O
+ATOM  11353  H1  TIP3W7396      19.477  16.597  -6.829  1.00  0.00      WT1  H
+ATOM  11354  H2  TIP3W7396      19.748  15.238  -7.254  1.00  0.00      WT1  H
+ATOM  11355  OH2 TIP3W7397      20.485  27.705 -17.776  1.00  0.00      WT1  O
+ATOM  11356  H1  TIP3W7397      20.531  27.642 -16.796  1.00  0.00      WT1  H
+ATOM  11357  H2  TIP3W7397      20.774  26.858 -18.108  1.00  0.00      WT1  H
+ATOM  11358  OH2 TIP3W7398      16.809 -31.872  -1.295  1.00  0.00      WT1  O
+ATOM  11359  H1  TIP3W7398      17.750 -31.522  -1.382  1.00  0.00      WT1  H
+ATOM  11360  H2  TIP3W7398      16.564 -32.059  -2.218  1.00  0.00      WT1  H
+ATOM  11361  OH2 TIP3W7400      21.904  17.908  -7.762  1.00  0.00      WT1  O
+ATOM  11362  H1  TIP3W7400      21.339  17.121  -7.630  1.00  0.00      WT1  H
+ATOM  11363  H2  TIP3W7400      21.798  18.181  -8.711  1.00  0.00      WT1  H
+ATOM  11364  OH2 TIP3W7402      21.835  31.352  15.241  1.00  0.00      WT1  O
+ATOM  11365  H1  TIP3W7402      21.825  30.664  14.502  1.00  0.00      WT1  H
+ATOM  11366  H2  TIP3W7402      22.197  30.841  15.964  1.00  0.00      WT1  H
+ATOM  11367  OH2 TIP3W7405      14.365  17.580   6.870  1.00  0.00      WT1  O
+ATOM  11368  H1  TIP3W7405      13.444  17.206   6.723  1.00  0.00      WT1  H
+ATOM  11369  H2  TIP3W7405      14.191  18.488   6.765  1.00  0.00      WT1  H
+ATOM  11370  OH2 TIP3W7420       9.450  24.885  -3.208  1.00  0.00      WT1  O
+ATOM  11371  H1  TIP3W7420       9.110  25.646  -3.678  1.00  0.00      WT1  H
+ATOM  11372  H2  TIP3W7420      10.407  25.206  -3.248  1.00  0.00      WT1  H
+ATOM  11373  OH2 TIP3W7425      17.228  29.751  -0.571  1.00  0.00      WT1  O
+ATOM  11374  H1  TIP3W7425      16.492  30.336  -0.875  1.00  0.00      WT1  H
+ATOM  11375  H2  TIP3W7425      17.860  30.364  -0.194  1.00  0.00      WT1  H
+ATOM  11376  OH2 TIP3W7437      14.051 -28.445 -10.021  1.00  0.00      WT1  O
+ATOM  11377  H1  TIP3W7437      14.496 -27.657  -9.648  1.00  0.00      WT1  H
+ATOM  11378  H2  TIP3W7437      14.537 -28.495 -10.911  1.00  0.00      WT1  H
+ATOM  11379  OH2 TIP3W7438      13.873  29.577  -5.379  1.00  0.00      WT1  O
+ATOM  11380  H1  TIP3W7438      14.057  29.918  -4.508  1.00  0.00      WT1  H
+ATOM  11381  H2  TIP3W7438      14.737  29.793  -5.871  1.00  0.00      WT1  H
+ATOM  11382  OH2 TIP3W7444      20.776   8.978   9.223  1.00  0.00      WT1  O
+ATOM  11383  H1  TIP3W7444      21.304   9.430   9.871  1.00  0.00      WT1  H
+ATOM  11384  H2  TIP3W7444      20.466   8.239   9.727  1.00  0.00      WT1  H
+ATOM  11385  OH2 TIP3W7446      19.642  18.461  21.145  1.00  0.00      WT1  O
+ATOM  11386  H1  TIP3W7446      20.019  19.374  21.321  1.00  0.00      WT1  H
+ATOM  11387  H2  TIP3W7446      19.084  18.331  21.932  1.00  0.00      WT1  H
+ATOM  11388  OH2 TIP3W7449      18.515  26.802  14.160  1.00  0.00      WT1  O
+ATOM  11389  H1  TIP3W7449      18.914  27.351  13.415  1.00  0.00      WT1  H
+ATOM  11390  H2  TIP3W7449      19.250  26.295  14.530  1.00  0.00      WT1  H
+ATOM  11391  OH2 TIP3W7479     -16.446 -28.738 -19.490  1.00  0.00      WT1  O
+ATOM  11392  H1  TIP3W7479     -15.854 -28.570 -20.245  1.00  0.00      WT1  H
+ATOM  11393  H2  TIP3W7479     -15.779 -28.999 -18.816  1.00  0.00      WT1  H
+ATOM  11394  OH2 TIP3W7481      19.609 -32.066  -4.146  1.00  0.00      WT1  O
+ATOM  11395  H1  TIP3W7481      19.245 -32.092  -5.059  1.00  0.00      WT1  H
+ATOM  11396  H2  TIP3W7481      20.403 -31.481  -4.241  1.00  0.00      WT1  H
+ATOM  11397  OH2 TIP3W7488      20.300  27.958   5.934  1.00  0.00      WT1  O
+ATOM  11398  H1  TIP3W7488      19.340  27.917   5.902  1.00  0.00      WT1  H
+ATOM  11399  H2  TIP3W7488      20.441  28.489   5.143  1.00  0.00      WT1  H
+ATOM  11400  OH2 TIP3W7501      10.890 -27.567 -14.333  1.00  0.00      WT1  O
+ATOM  11401  H1  TIP3W7501      11.310 -27.747 -13.519  1.00  0.00      WT1  H
+ATOM  11402  H2  TIP3W7501      10.643 -28.481 -14.523  1.00  0.00      WT1  H
+ATOM  11403  OH2 TIP3W7510     -17.436 -20.722 -11.200  1.00  0.00      WT1  O
+ATOM  11404  H1  TIP3W7510     -17.274 -19.766 -11.174  1.00  0.00      WT1  H
+ATOM  11405  H2  TIP3W7510     -16.972 -21.002 -10.416  1.00  0.00      WT1  H
+ATOM  11406  OH2 TIP3W7525      10.413 -23.400  -1.954  1.00  0.00      WT1  O
+ATOM  11407  H1  TIP3W7525       9.904 -23.462  -2.810  1.00  0.00      WT1  H
+ATOM  11408  H2  TIP3W7525      10.237 -24.307  -1.578  1.00  0.00      WT1  H
+ATOM  11409  OH2 TIP3W7532     -21.579 -24.000  14.643  1.00  0.00      WT1  O
+ATOM  11410  H1  TIP3W7532     -20.988 -24.613  14.175  1.00  0.00      WT1  H
+ATOM  11411  H2  TIP3W7532     -21.433 -24.262  15.571  1.00  0.00      WT1  H
+ATOM  11412  OH2 TIP3W7543      16.285  24.293  -9.818  1.00  0.00      WT1  O
+ATOM  11413  H1  TIP3W7543      17.140  23.756  -9.574  1.00  0.00      WT1  H
+ATOM  11414  H2  TIP3W7543      15.656  23.888  -9.317  1.00  0.00      WT1  H
+ATOM  11415  OH2 TIP3W7546      22.532 -24.225   4.182  1.00  0.00      WT1  O
+ATOM  11416  H1  TIP3W7546      22.155 -25.130   4.232  1.00  0.00      WT1  H
+ATOM  11417  H2  TIP3W7546      22.351 -23.990   3.216  1.00  0.00      WT1  H
+ATOM  11418  OH2 TIP3W7557     -17.568 -24.408  20.414  1.00  0.00      WT1  O
+ATOM  11419  H1  TIP3W7557     -16.998 -25.163  20.347  1.00  0.00      WT1  H
+ATOM  11420  H2  TIP3W7557     -18.345 -24.759  20.754  1.00  0.00      WT1  H
+ATOM  11421  OH2 TIP3W7563     -17.390 -13.103  -7.879  1.00  0.00      WT1  O
+ATOM  11422  H1  TIP3W7563     -17.359 -12.194  -8.252  1.00  0.00      WT1  H
+ATOM  11423  H2  TIP3W7563     -17.334 -13.687  -8.625  1.00  0.00      WT1  H
+ATOM  11424  OH2 TIP3W7567      13.600 -16.797  -5.235  1.00  0.00      WT1  O
+ATOM  11425  H1  TIP3W7567      12.950 -16.219  -5.719  1.00  0.00      WT1  H
+ATOM  11426  H2  TIP3W7567      13.044 -17.028  -4.449  1.00  0.00      WT1  H
+ATOM  11427  OH2 TIP3W7568     -18.905 -25.063   0.632  1.00  0.00      WT1  O
+ATOM  11428  H1  TIP3W7568     -19.006 -24.940   1.570  1.00  0.00      WT1  H
+ATOM  11429  H2  TIP3W7568     -18.955 -24.146   0.306  1.00  0.00      WT1  H
+ATOM  11430  OH2 TIP3W7572      19.017 -20.930  13.787  1.00  0.00      WT1  O
+ATOM  11431  H1  TIP3W7572      19.951 -20.998  13.622  1.00  0.00      WT1  H
+ATOM  11432  H2  TIP3W7572      18.736 -21.818  14.095  1.00  0.00      WT1  H
+ATOM  11433  OH2 TIP3W7576     -20.981 -19.255  21.749  1.00  0.00      WT1  O
+ATOM  11434  H1  TIP3W7576     -20.661 -18.628  22.449  1.00  0.00      WT1  H
+ATOM  11435  H2  TIP3W7576     -21.664 -19.803  22.300  1.00  0.00      WT1  H
+ATOM  11436  OH2 TIP3W7592     -17.977  -7.751  10.732  1.00  0.00      WT1  O
+ATOM  11437  H1  TIP3W7592     -18.297  -7.218  11.516  1.00  0.00      WT1  H
+ATOM  11438  H2  TIP3W7592     -18.273  -8.644  11.004  1.00  0.00      WT1  H
+ATOM  11439  OH2 TIP3W7597      17.419 -16.150  19.314  1.00  0.00      WT1  O
+ATOM  11440  H1  TIP3W7597      18.303 -15.996  19.581  1.00  0.00      WT1  H
+ATOM  11441  H2  TIP3W7597      17.470 -15.657  18.479  1.00  0.00      WT1  H
+ATOM  11442  OH2 TIP3W7603     -17.940   4.298 -17.655  1.00  0.00      WT1  O
+ATOM  11443  H1  TIP3W7603     -18.780   4.851 -17.782  1.00  0.00      WT1  H
+ATOM  11444  H2  TIP3W7603     -17.490   4.484 -18.454  1.00  0.00      WT1  H
+ATOM  11445  OH2 TIP3W7605     -15.899  -7.554 -12.846  1.00  0.00      WT1  O
+ATOM  11446  H1  TIP3W7605     -14.998  -7.524 -12.465  1.00  0.00      WT1  H
+ATOM  11447  H2  TIP3W7605     -15.742  -7.775 -13.775  1.00  0.00      WT1  H
+ATOM  11448  OH2 TIP3W7612      17.388 -18.354  -4.171  1.00  0.00      WT1  O
+ATOM  11449  H1  TIP3W7612      16.730 -18.834  -4.722  1.00  0.00      WT1  H
+ATOM  11450  H2  TIP3W7612      16.816 -17.978  -3.580  1.00  0.00      WT1  H
+ATOM  11451  OH2 TIP3W7617      21.073 -15.065  13.986  1.00  0.00      WT1  O
+ATOM  11452  H1  TIP3W7617      20.723 -14.837  13.103  1.00  0.00      WT1  H
+ATOM  11453  H2  TIP3W7617      21.750 -15.667  13.817  1.00  0.00      WT1  H
+ATOM  11454  OH2 TIP3W7630     -20.407 -18.943 -16.017  1.00  0.00      WT1  O
+ATOM  11455  H1  TIP3W7630     -19.867 -18.346 -15.457  1.00  0.00      WT1  H
+ATOM  11456  H2  TIP3W7630     -20.946 -19.386 -15.351  1.00  0.00      WT1  H
+ATOM  11457  OH2 TIP3W7631     -20.660 -10.968  -6.167  1.00  0.00      WT1  O
+ATOM  11458  H1  TIP3W7631     -19.914 -10.590  -6.649  1.00  0.00      WT1  H
+ATOM  11459  H2  TIP3W7631     -20.188 -11.495  -5.532  1.00  0.00      WT1  H
+ATOM  11460  OH2 TIP3W7634     -19.272 -20.456  10.074  1.00  0.00      WT1  O
+ATOM  11461  H1  TIP3W7634     -19.405 -20.070   9.179  1.00  0.00      WT1  H
+ATOM  11462  H2  TIP3W7634     -18.520 -21.007   9.815  1.00  0.00      WT1  H
+ATOM  11463  OH2 TIP3W7638     -13.953  -2.718  21.168  1.00  0.00      WT1  O
+ATOM  11464  H1  TIP3W7638     -14.486  -3.463  21.043  1.00  0.00      WT1  H
+ATOM  11465  H2  TIP3W7638     -14.065  -2.203  20.360  1.00  0.00      WT1  H
+ATOM  11466  OH2 TIP3W7643      13.067  -6.550 -19.240  1.00  0.00      WT1  O
+ATOM  11467  H1  TIP3W7643      13.370  -6.224 -18.381  1.00  0.00      WT1  H
+ATOM  11468  H2  TIP3W7643      13.550  -5.946 -19.836  1.00  0.00      WT1  H
+ATOM  11469  OH2 TIP3W7647     -21.279  -7.080 -13.061  1.00  0.00      WT1  O
+ATOM  11470  H1  TIP3W7647     -20.334  -6.944 -13.117  1.00  0.00      WT1  H
+ATOM  11471  H2  TIP3W7647     -21.464  -7.852 -13.722  1.00  0.00      WT1  H
+ATOM  11472  OH2 TIP3W7650     -18.488  -4.891 -18.753  1.00  0.00      WT1  O
+ATOM  11473  H1  TIP3W7650     -18.717  -5.580 -18.129  1.00  0.00      WT1  H
+ATOM  11474  H2  TIP3W7650     -17.502  -4.833 -18.601  1.00  0.00      WT1  H
+ATOM  11475  OH2 TIP3W7661     -19.546 -16.581  14.583  1.00  0.00      WT1  O
+ATOM  11476  H1  TIP3W7661     -20.034 -15.770  14.282  1.00  0.00      WT1  H
+ATOM  11477  H2  TIP3W7661     -20.312 -17.195  14.966  1.00  0.00      WT1  H
+ATOM  11478  OH2 TIP3W7668       9.445  -6.159  -9.416  1.00  0.00      WT1  O
+ATOM  11479  H1  TIP3W7668       8.994  -5.273  -9.249  1.00  0.00      WT1  H
+ATOM  11480  H2  TIP3W7668       9.839  -6.371  -8.548  1.00  0.00      WT1  H
+ATOM  11481  OH2 TIP3W7675      20.216  -1.520   1.351  1.00  0.00      WT1  O
+ATOM  11482  H1  TIP3W7675      19.729  -1.294   0.516  1.00  0.00      WT1  H
+ATOM  11483  H2  TIP3W7675      21.179  -1.416   1.070  1.00  0.00      WT1  H
+ATOM  11484  OH2 TIP3W7676     -15.553 -20.922   8.773  1.00  0.00      WT1  O
+ATOM  11485  H1  TIP3W7676     -14.657 -21.076   9.098  1.00  0.00      WT1  H
+ATOM  11486  H2  TIP3W7676     -16.041 -21.647   9.132  1.00  0.00      WT1  H
+ATOM  11487  OH2 TIP3W7689      11.819   9.910 -16.223  1.00  0.00      WT1  O
+ATOM  11488  H1  TIP3W7689      11.769   9.405 -17.077  1.00  0.00      WT1  H
+ATOM  11489  H2  TIP3W7689      12.440   9.377 -15.660  1.00  0.00      WT1  H
+ATOM  11490  OH2 TIP3W7690      11.190  -7.955 -17.591  1.00  0.00      WT1  O
+ATOM  11491  H1  TIP3W7690      11.535  -7.750 -18.509  1.00  0.00      WT1  H
+ATOM  11492  H2  TIP3W7690      11.157  -7.100 -17.139  1.00  0.00      WT1  H
+ATOM  11493  OH2 TIP3W7692      19.283  13.533  -7.880  1.00  0.00      WT1  O
+ATOM  11494  H1  TIP3W7692      19.555  13.883  -8.740  1.00  0.00      WT1  H
+ATOM  11495  H2  TIP3W7692      18.276  13.521  -7.887  1.00  0.00      WT1  H
+ATOM  11496  OH2 TIP3W7698      19.707 -16.137  -7.749  1.00  0.00      WT1  O
+ATOM  11497  H1  TIP3W7698      20.446 -15.463  -7.864  1.00  0.00      WT1  H
+ATOM  11498  H2  TIP3W7698      20.134 -16.720  -7.118  1.00  0.00      WT1  H
+ATOM  11499  OH2 TIP3W7702      11.248  -9.135  19.948  1.00  0.00      WT1  O
+ATOM  11500  H1  TIP3W7702      11.253 -10.065  19.610  1.00  0.00      WT1  H
+ATOM  11501  H2  TIP3W7702      10.361  -8.772  19.891  1.00  0.00      WT1  H
+ATOM  11502  OH2 TIP3W7707     -21.898 -29.626 -16.080  1.00  0.00      WT1  O
+ATOM  11503  H1  TIP3W7707     -21.098 -29.217 -16.491  1.00  0.00      WT1  H
+ATOM  11504  H2  TIP3W7707     -22.533 -28.978 -16.264  1.00  0.00      WT1  H
+ATOM  11505  OH2 TIP3W7711      18.413   0.586 -20.291  1.00  0.00      WT1  O
+ATOM  11506  H1  TIP3W7711      18.225  -0.225 -19.881  1.00  0.00      WT1  H
+ATOM  11507  H2  TIP3W7711      18.513   1.183 -19.559  1.00  0.00      WT1  H
+ATOM  11508  OH2 TIP3W7712      17.162  -7.069  -2.363  1.00  0.00      WT1  O
+ATOM  11509  H1  TIP3W7712      17.919  -7.099  -1.757  1.00  0.00      WT1  H
+ATOM  11510  H2  TIP3W7712      16.437  -7.298  -1.784  1.00  0.00      WT1  H
+ATOM  11511  OH2 TIP3W7714      18.907  -7.250   0.026  1.00  0.00      WT1  O
+ATOM  11512  H1  TIP3W7714      19.769  -6.900  -0.101  1.00  0.00      WT1  H
+ATOM  11513  H2  TIP3W7714      19.090  -8.152   0.387  1.00  0.00      WT1  H
+ATOM  11514  OH2 TIP3W7715     -19.679   6.048  -1.187  1.00  0.00      WT1  O
+ATOM  11515  H1  TIP3W7715     -20.037   5.879  -0.296  1.00  0.00      WT1  H
+ATOM  11516  H2  TIP3W7715     -19.183   6.942  -1.094  1.00  0.00      WT1  H
+ATOM  11517  OH2 TIP3W7716     -15.184  -3.747 -12.833  1.00  0.00      WT1  O
+ATOM  11518  H1  TIP3W7716     -15.977  -3.254 -12.660  1.00  0.00      WT1  H
+ATOM  11519  H2  TIP3W7716     -14.949  -3.495 -13.708  1.00  0.00      WT1  H
+ATOM  11520  OH2 TIP3W7736      19.752   9.318  -2.943  1.00  0.00      WT1  O
+ATOM  11521  H1  TIP3W7736      19.667   8.492  -2.513  1.00  0.00      WT1  H
+ATOM  11522  H2  TIP3W7736      19.427   9.203  -3.829  1.00  0.00      WT1  H
+ATOM  11523  OH2 TIP3W7739     -17.989  -9.022  -0.915  1.00  0.00      WT1  O
+ATOM  11524  H1  TIP3W7739     -18.671  -8.887  -1.590  1.00  0.00      WT1  H
+ATOM  11525  H2  TIP3W7739     -18.174  -8.265  -0.337  1.00  0.00      WT1  H
+ATOM  11526  OH2 TIP3W7748     -21.199   0.345 -21.342  1.00  0.00      WT1  O
+ATOM  11527  H1  TIP3W7748     -20.347   0.350 -21.668  1.00  0.00      WT1  H
+ATOM  11528  H2  TIP3W7748     -21.070   0.321 -20.394  1.00  0.00      WT1  H
+ATOM  11529  OH2 TIP3W7750      20.910   8.960 -20.131  1.00  0.00      WT1  O
+ATOM  11530  H1  TIP3W7750      21.474   9.013 -20.977  1.00  0.00      WT1  H
+ATOM  11531  H2  TIP3W7750      21.500   8.697 -19.478  1.00  0.00      WT1  H
+ATOM  11532  OH2 TIP3W7754      14.080   7.848 -19.659  1.00  0.00      WT1  O
+ATOM  11533  H1  TIP3W7754      14.590   7.029 -19.752  1.00  0.00      WT1  H
+ATOM  11534  H2  TIP3W7754      14.820   8.470 -19.695  1.00  0.00      WT1  H
+ATOM  11535  OH2 TIP3W7755      21.247   4.710 -11.550  1.00  0.00      WT1  O
+ATOM  11536  H1  TIP3W7755      20.942   5.501 -11.995  1.00  0.00      WT1  H
+ATOM  11537  H2  TIP3W7755      20.463   4.181 -11.593  1.00  0.00      WT1  H
+ATOM  11538  OH2 TIP3W7756      18.503   7.314  15.551  1.00  0.00      WT1  O
+ATOM  11539  H1  TIP3W7756      18.325   6.843  16.387  1.00  0.00      WT1  H
+ATOM  11540  H2  TIP3W7756      17.630   7.445  15.132  1.00  0.00      WT1  H
+ATOM  11541  OH2 TIP3W7762      16.042  12.596   9.265  1.00  0.00      WT1  O
+ATOM  11542  H1  TIP3W7762      15.384  11.943   9.631  1.00  0.00      WT1  H
+ATOM  11543  H2  TIP3W7762      16.537  12.068   8.649  1.00  0.00      WT1  H
+ATOM  11544  OH2 TIP3W7773      15.912  10.482 -19.040  1.00  0.00      WT1  O
+ATOM  11545  H1  TIP3W7773      16.514  11.203 -18.948  1.00  0.00      WT1  H
+ATOM  11546  H2  TIP3W7773      16.132  10.056 -19.895  1.00  0.00      WT1  H
+ATOM  11547  OH2 TIP3W7784     -20.059   8.803  21.997  1.00  0.00      WT1  O
+ATOM  11548  H1  TIP3W7784     -19.347   8.134  22.222  1.00  0.00      WT1  H
+ATOM  11549  H2  TIP3W7784     -20.425   8.378  21.104  1.00  0.00      WT1  H
+ATOM  11550  OH2 TIP3W7798      20.180  11.248  -6.747  1.00  0.00      WT1  O
+ATOM  11551  H1  TIP3W7798      20.793  11.693  -6.137  1.00  0.00      WT1  H
+ATOM  11552  H2  TIP3W7798      19.693  11.959  -7.127  1.00  0.00      WT1  H
+ATOM  11553  OH2 TIP3W7818      21.697  16.550 -10.959  1.00  0.00      WT1  O
+ATOM  11554  H1  TIP3W7818      22.288  17.278 -10.935  1.00  0.00      WT1  H
+ATOM  11555  H2  TIP3W7818      20.828  17.016 -10.913  1.00  0.00      WT1  H
+ATOM  11556  OH2 TIP3W7825     -14.922  14.968   4.433  1.00  0.00      WT1  O
+ATOM  11557  H1  TIP3W7825     -14.682  15.001   3.558  1.00  0.00      WT1  H
+ATOM  11558  H2  TIP3W7825     -15.669  14.349   4.436  1.00  0.00      WT1  H
+ATOM  11559  OH2 TIP3W7831      20.476  20.974  21.966  1.00  0.00      WT1  O
+ATOM  11560  H1  TIP3W7831      19.698  21.431  21.697  1.00  0.00      WT1  H
+ATOM  11561  H2  TIP3W7831      21.159  21.511  21.696  1.00  0.00      WT1  H
+ATOM  11562  OH2 TIP3W7833     -21.173  12.652 -22.390  1.00  0.00      WT1  O
+ATOM  11563  H1  TIP3W7833     -20.602  13.364 -21.968  1.00  0.00      WT1  H
+ATOM  11564  H2  TIP3W7833     -20.568  12.148 -22.851  1.00  0.00      WT1  H
+ATOM  11565  OH2 TIP3W7846     -21.438  18.439  12.085  1.00  0.00      WT1  O
+ATOM  11566  H1  TIP3W7846     -20.991  18.711  11.274  1.00  0.00      WT1  H
+ATOM  11567  H2  TIP3W7846     -20.736  18.123  12.680  1.00  0.00      WT1  H
+ATOM  11568  OH2 TIP3W7859      17.218  12.843 -19.546  1.00  0.00      WT1  O
+ATOM  11569  H1  TIP3W7859      16.805  13.497 -19.013  1.00  0.00      WT1  H
+ATOM  11570  H2  TIP3W7859      17.453  13.372 -20.331  1.00  0.00      WT1  H
+ATOM  11571  OH2 TIP3W7860      14.421 -17.317   5.057  1.00  0.00      WT1  O
+ATOM  11572  H1  TIP3W7860      13.710 -17.997   5.283  1.00  0.00      WT1  H
+ATOM  11573  H2  TIP3W7860      14.371 -17.329   4.084  1.00  0.00      WT1  H
+ATOM  11574  OH2 TIP3W7873      20.017  11.266  20.112  1.00  0.00      WT1  O
+ATOM  11575  H1  TIP3W7873      19.348  10.781  19.558  1.00  0.00      WT1  H
+ATOM  11576  H2  TIP3W7873      19.873  10.848  21.025  1.00  0.00      WT1  H
+ATOM  11577  OH2 TIP3W7888       9.383  20.414  14.065  1.00  0.00      WT1  O
+ATOM  11578  H1  TIP3W7888      10.165  19.989  14.331  1.00  0.00      WT1  H
+ATOM  11579  H2  TIP3W7888       8.849  19.675  13.770  1.00  0.00      WT1  H
+ATOM  11580  OH2 TIP3W7904      16.554 -31.859   6.034  1.00  0.00      WT1  O
+ATOM  11581  H1  TIP3W7904      16.053 -32.348   5.333  1.00  0.00      WT1  H
+ATOM  11582  H2  TIP3W7904      17.232 -31.310   5.576  1.00  0.00      WT1  H
+ATOM  11583  OH2 TIP3W7905      20.375  20.855 -14.858  1.00  0.00      WT1  O
+ATOM  11584  H1  TIP3W7905      20.312  21.615 -14.233  1.00  0.00      WT1  H
+ATOM  11585  H2  TIP3W7905      19.525  20.809 -15.373  1.00  0.00      WT1  H
+ATOM  11586  OH2 TIP3W7920      16.888  30.596 -19.457  1.00  0.00      WT1  O
+ATOM  11587  H1  TIP3W7920      17.025  31.552 -19.495  1.00  0.00      WT1  H
+ATOM  11588  H2  TIP3W7920      16.050  30.534 -19.027  1.00  0.00      WT1  H
+ATOM  11589  OH2 TIP3W7922      22.063 -25.277  -5.959  1.00  0.00      WT1  O
+ATOM  11590  H1  TIP3W7922      21.930 -24.314  -5.767  1.00  0.00      WT1  H
+ATOM  11591  H2  TIP3W7922      22.232 -25.304  -6.962  1.00  0.00      WT1  H
+ATOM  11592  OH2 TIP3W7925     -21.982  27.970   4.780  1.00  0.00      WT1  O
+ATOM  11593  H1  TIP3W7925     -21.413  27.580   5.487  1.00  0.00      WT1  H
+ATOM  11594  H2  TIP3W7925     -21.377  28.257   4.091  1.00  0.00      WT1  H
+ATOM  11595  OH2 TIP3W7944     -19.710  29.272  -8.255  1.00  0.00      WT1  O
+ATOM  11596  H1  TIP3W7944     -19.338  28.403  -8.426  1.00  0.00      WT1  H
+ATOM  11597  H2  TIP3W7944     -19.318  29.780  -8.954  1.00  0.00      WT1  H
+ATOM  11598  OH2 TIP3W7945     -13.351 -26.820   0.135  1.00  0.00      WT1  O
+ATOM  11599  H1  TIP3W7945     -13.128 -26.272   0.905  1.00  0.00      WT1  H
+ATOM  11600  H2  TIP3W7945     -14.101 -26.276  -0.222  1.00  0.00      WT1  H
+ATOM  11601  OH2 TIP3W7951     -19.141 -28.540  15.755  1.00  0.00      WT1  O
+ATOM  11602  H1  TIP3W7951     -18.785 -29.089  15.015  1.00  0.00      WT1  H
+ATOM  11603  H2  TIP3W7951     -19.400 -29.189  16.432  1.00  0.00      WT1  H
+ATOM  11604  OH2 TIP3W7959     -19.400  27.884 -22.415  1.00  0.00      WT1  O
+ATOM  11605  H1  TIP3W7959     -18.654  27.744 -23.016  1.00  0.00      WT1  H
+ATOM  11606  H2  TIP3W7959     -20.045  27.379 -22.924  1.00  0.00      WT1  H
+ATOM  11607  OH2 TIP3W7964      14.743 -12.988  -8.391  1.00  0.00      WT1  O
+ATOM  11608  H1  TIP3W7964      15.621 -13.119  -7.907  1.00  0.00      WT1  H
+ATOM  11609  H2  TIP3W7964      14.419 -13.888  -8.502  1.00  0.00      WT1  H
+ATOM  11610  OH2 TIP3W7979     -19.486  26.754 -17.895  1.00  0.00      WT1  O
+ATOM  11611  H1  TIP3W7979     -20.106  25.987 -17.823  1.00  0.00      WT1  H
+ATOM  11612  H2  TIP3W7979     -19.769  27.178 -18.680  1.00  0.00      WT1  H
+ATOM  11613  OH2 TIP3W7985     -22.137 -25.041 -14.054  1.00  0.00      WT1  O
+ATOM  11614  H1  TIP3W7985     -22.384 -25.928 -14.099  1.00  0.00      WT1  H
+ATOM  11615  H2  TIP3W7985     -21.790 -24.844 -14.938  1.00  0.00      WT1  H
+ATOM  11616  OH2 TIP3W7988      17.674  -7.412   4.813  1.00  0.00      WT1  O
+ATOM  11617  H1  TIP3W7988      18.050  -8.291   5.170  1.00  0.00      WT1  H
+ATOM  11618  H2  TIP3W7988      17.723  -6.784   5.558  1.00  0.00      WT1  H
+ATOM  11619  OH2 TIP3W8000     -21.473  28.554  22.088  1.00  0.00      WT1  O
+ATOM  11620  H1  TIP3W8000     -22.215  28.630  21.482  1.00  0.00      WT1  H
+ATOM  11621  H2  TIP3W8000     -21.133  27.667  21.963  1.00  0.00      WT1  H
+ATOM  11622  OH2 TIP3W8014     -19.082 -10.617  10.816  1.00  0.00      WT1  O
+ATOM  11623  H1  TIP3W8014     -18.559 -10.837  10.043  1.00  0.00      WT1  H
+ATOM  11624  H2  TIP3W8014     -19.742 -10.036  10.441  1.00  0.00      WT1  H
+ATOM  11625  OH2 TIP3W8023     -21.673 -20.087 -22.257  1.00  0.00      WT1  O
+ATOM  11626  H1  TIP3W8023     -21.963 -20.707 -22.926  1.00  0.00      WT1  H
+ATOM  11627  H2  TIP3W8023     -21.296 -20.623 -21.566  1.00  0.00      WT1  H
+ATOM  11628  OH2 TIP3W8024     -18.477  -6.418 -13.045  1.00  0.00      WT1  O
+ATOM  11629  H1  TIP3W8024     -17.583  -6.762 -12.844  1.00  0.00      WT1  H
+ATOM  11630  H2  TIP3W8024     -18.269  -5.639 -13.611  1.00  0.00      WT1  H
+ATOM  11631  OH2 TIP3W8029     -14.697 -15.410  -8.834  1.00  0.00      WT1  O
+ATOM  11632  H1  TIP3W8029     -14.651 -15.226  -9.836  1.00  0.00      WT1  H
+ATOM  11633  H2  TIP3W8029     -13.984 -14.845  -8.460  1.00  0.00      WT1  H
+ATOM  11634  OH2 TIP3W8030      20.551 -13.752 -10.990  1.00  0.00      WT1  O
+ATOM  11635  H1  TIP3W8030      20.575 -13.573 -12.005  1.00  0.00      WT1  H
+ATOM  11636  H2  TIP3W8030      20.614 -12.912 -10.606  1.00  0.00      WT1  H
+ATOM  11637  OH2 TIP3W8034     -21.085 -26.982  21.347  1.00  0.00      WT1  O
+ATOM  11638  H1  TIP3W8034     -20.138 -27.221  21.496  1.00  0.00      WT1  H
+ATOM  11639  H2  TIP3W8034     -21.054 -26.103  21.770  1.00  0.00      WT1  H
+ATOM  11640  OH2 TIP3W8046     -19.356  -9.525 -11.458  1.00  0.00      WT1  O
+ATOM  11641  H1  TIP3W8046     -18.985 -10.457 -11.524  1.00  0.00      WT1  H
+ATOM  11642  H2  TIP3W8046     -19.725  -9.415 -12.341  1.00  0.00      WT1  H
+ATOM  11643  OH2 TIP3W8055     -16.424 -14.696  11.893  1.00  0.00      WT1  O
+ATOM  11644  H1  TIP3W8055     -15.942 -14.741  12.719  1.00  0.00      WT1  H
+ATOM  11645  H2  TIP3W8055     -16.020 -13.914  11.457  1.00  0.00      WT1  H
+ATOM  11646  OH2 TIP3W8064     -17.966 -10.072 -16.064  1.00  0.00      WT1  O
+ATOM  11647  H1  TIP3W8064     -18.832  -9.816 -15.604  1.00  0.00      WT1  H
+ATOM  11648  H2  TIP3W8064     -17.408 -10.058 -15.287  1.00  0.00      WT1  H
+ATOM  11649  OH2 TIP3W8068     -21.462  -9.445  -9.680  1.00  0.00      WT1  O
+ATOM  11650  H1  TIP3W8068     -20.749  -9.506 -10.334  1.00  0.00      WT1  H
+ATOM  11651  H2  TIP3W8068     -21.901  -8.608  -9.884  1.00  0.00      WT1  H
+ATOM  11652  OH2 TIP3W8070      10.879 -24.905 -16.074  1.00  0.00      WT1  O
+ATOM  11653  H1  TIP3W8070      10.754 -25.278 -17.002  1.00  0.00      WT1  H
+ATOM  11654  H2  TIP3W8070      11.154 -25.674 -15.518  1.00  0.00      WT1  H
+ATOM  11655  OH2 TIP3W8073      13.940 -15.026   6.316  1.00  0.00      WT1  O
+ATOM  11656  H1  TIP3W8073      14.369 -15.754   5.839  1.00  0.00      WT1  H
+ATOM  11657  H2  TIP3W8073      14.007 -15.316   7.234  1.00  0.00      WT1  H
+ATOM  11658  OH2 TIP3W8076     -15.220  -8.141   5.697  1.00  0.00      WT1  O
+ATOM  11659  H1  TIP3W8076     -16.066  -8.149   6.221  1.00  0.00      WT1  H
+ATOM  11660  H2  TIP3W8076     -15.509  -8.409   4.790  1.00  0.00      WT1  H
+ATOM  11661  OH2 TIP3W8087      21.094 -22.463 -22.566  1.00  0.00      WT1  O
+ATOM  11662  H1  TIP3W8087      20.591 -23.176 -22.875  1.00  0.00      WT1  H
+ATOM  11663  H2  TIP3W8087      21.378 -22.831 -21.677  1.00  0.00      WT1  H
+ATOM  11664  OH2 TIP3W8091      21.489  -5.348  -9.484  1.00  0.00      WT1  O
+ATOM  11665  H1  TIP3W8091      20.966  -5.466  -8.634  1.00  0.00      WT1  H
+ATOM  11666  H2  TIP3W8091      20.837  -5.289 -10.227  1.00  0.00      WT1  H
+ATOM  11667  OH2 TIP3W8094     -13.851  -7.785  15.734  1.00  0.00      WT1  O
+ATOM  11668  H1  TIP3W8094     -13.117  -8.385  15.521  1.00  0.00      WT1  H
+ATOM  11669  H2  TIP3W8094     -14.314  -7.791  14.910  1.00  0.00      WT1  H
+ATOM  11670  OH2 TIP3W8097     -10.765 -10.504  20.240  1.00  0.00      WT1  O
+ATOM  11671  H1  TIP3W8097     -11.019  -9.587  20.174  1.00  0.00      WT1  H
+ATOM  11672  H2  TIP3W8097     -11.161 -10.890  19.444  1.00  0.00      WT1  H
+ATOM  11673  OH2 TIP3W8107      19.107  -5.743 -19.487  1.00  0.00      WT1  O
+ATOM  11674  H1  TIP3W8107      18.264  -6.096 -19.892  1.00  0.00      WT1  H
+ATOM  11675  H2  TIP3W8107      19.744  -6.342 -19.984  1.00  0.00      WT1  H
+ATOM  11676  OH2 TIP3W8109      18.074 -15.748 -20.585  1.00  0.00      WT1  O
+ATOM  11677  H1  TIP3W8109      18.120 -14.966 -21.044  1.00  0.00      WT1  H
+ATOM  11678  H2  TIP3W8109      17.841 -15.436 -19.693  1.00  0.00      WT1  H
+ATOM  11679  OH2 TIP3W8113      19.575  -6.255 -14.106  1.00  0.00      WT1  O
+ATOM  11680  H1  TIP3W8113      18.554  -6.095 -14.090  1.00  0.00      WT1  H
+ATOM  11681  H2  TIP3W8113      19.924  -5.699 -14.833  1.00  0.00      WT1  H
+ATOM  11682  OH2 TIP3W8133     -21.548  -2.602   1.146  1.00  0.00      WT1  O
+ATOM  11683  H1  TIP3W8133     -21.408  -3.546   0.933  1.00  0.00      WT1  H
+ATOM  11684  H2  TIP3W8133     -21.939  -2.673   2.037  1.00  0.00      WT1  H
+ATOM  11685  OH2 TIP3W8136     -21.172  -0.977 -10.892  1.00  0.00      WT1  O
+ATOM  11686  H1  TIP3W8136     -20.511  -1.442 -11.443  1.00  0.00      WT1  H
+ATOM  11687  H2  TIP3W8136     -20.844  -0.053 -10.853  1.00  0.00      WT1  H
+ATOM  11688  OH2 TIP3W8140     -18.712  -0.355  17.072  1.00  0.00      WT1  O
+ATOM  11689  H1  TIP3W8140     -18.906  -1.314  17.027  1.00  0.00      WT1  H
+ATOM  11690  H2  TIP3W8140     -19.466   0.012  16.500  1.00  0.00      WT1  H
+ATOM  11691  OH2 TIP3W8173     -21.309  12.594 -10.400  1.00  0.00      WT1  O
+ATOM  11692  H1  TIP3W8173     -20.538  12.390 -10.901  1.00  0.00      WT1  H
+ATOM  11693  H2  TIP3W8173     -20.857  12.968  -9.524  1.00  0.00      WT1  H
+ATOM  11694  OH2 TIP3W8174     -19.823  -5.511 -10.890  1.00  0.00      WT1  O
+ATOM  11695  H1  TIP3W8174     -19.185  -6.043 -11.449  1.00  0.00      WT1  H
+ATOM  11696  H2  TIP3W8174     -19.835  -4.682 -11.335  1.00  0.00      WT1  H
+ATOM  11697  OH2 TIP3W8176     -18.472   1.582   5.083  1.00  0.00      WT1  O
+ATOM  11698  H1  TIP3W8176     -18.204   2.532   4.905  1.00  0.00      WT1  H
+ATOM  11699  H2  TIP3W8176     -18.239   1.499   6.012  1.00  0.00      WT1  H
+ATOM  11700  OH2 TIP3W8181      20.755  14.348  -1.149  1.00  0.00      WT1  O
+ATOM  11701  H1  TIP3W8181      20.794  15.131  -1.735  1.00  0.00      WT1  H
+ATOM  11702  H2  TIP3W8181      20.204  13.750  -1.668  1.00  0.00      WT1  H
+ATOM  11703  OH2 TIP3W8185      14.994  -6.303  13.521  1.00  0.00      WT1  O
+ATOM  11704  H1  TIP3W8185      14.222  -6.771  13.162  1.00  0.00      WT1  H
+ATOM  11705  H2  TIP3W8185      15.109  -6.793  14.384  1.00  0.00      WT1  H
+ATOM  11706  OH2 TIP3W8193     -20.790   2.969 -16.236  1.00  0.00      WT1  O
+ATOM  11707  H1  TIP3W8193     -21.724   2.971 -16.572  1.00  0.00      WT1  H
+ATOM  11708  H2  TIP3W8193     -20.404   3.763 -16.841  1.00  0.00      WT1  H
+ATOM  11709  OH2 TIP3W8201      21.424  -6.282  11.358  1.00  0.00      WT1  O
+ATOM  11710  H1  TIP3W8201      20.736  -6.552  10.705  1.00  0.00      WT1  H
+ATOM  11711  H2  TIP3W8201      21.964  -5.622  10.916  1.00  0.00      WT1  H
+ATOM  11712  OH2 TIP3W8202     -10.934  -1.258  21.049  1.00  0.00      WT1  O
+ATOM  11713  H1  TIP3W8202      -9.974  -1.172  21.383  1.00  0.00      WT1  H
+ATOM  11714  H2  TIP3W8202     -11.321  -1.934  21.600  1.00  0.00      WT1  H
+ATOM  11715  OH2 TIP3W8206     -11.673  -6.074  16.168  1.00  0.00      WT1  O
+ATOM  11716  H1  TIP3W8206     -12.364  -6.702  15.977  1.00  0.00      WT1  H
+ATOM  11717  H2  TIP3W8206     -11.082  -6.697  16.678  1.00  0.00      WT1  H
+ATOM  11718  OH2 TIP3W8212      21.490  14.227 -12.390  1.00  0.00      WT1  O
+ATOM  11719  H1  TIP3W8212      22.266  13.703 -12.389  1.00  0.00      WT1  H
+ATOM  11720  H2  TIP3W8212      21.799  15.079 -12.051  1.00  0.00      WT1  H
+ATOM  11721  OH2 TIP3W8215      21.822   9.711  -8.581  1.00  0.00      WT1  O
+ATOM  11722  H1  TIP3W8215      21.361  10.496  -8.179  1.00  0.00      WT1  H
+ATOM  11723  H2  TIP3W8215      21.999   9.166  -7.805  1.00  0.00      WT1  H
+ATOM  11724  OH2 TIP3W8218     -22.096  15.484  -5.561  1.00  0.00      WT1  O
+ATOM  11725  H1  TIP3W8218     -22.198  15.906  -6.405  1.00  0.00      WT1  H
+ATOM  11726  H2  TIP3W8218     -21.167  15.577  -5.496  1.00  0.00      WT1  H
+ATOM  11727  OH2 TIP3W8222     -18.109   6.977  11.222  1.00  0.00      WT1  O
+ATOM  11728  H1  TIP3W8222     -17.982   6.299  10.547  1.00  0.00      WT1  H
+ATOM  11729  H2  TIP3W8222     -18.476   6.406  11.953  1.00  0.00      WT1  H
+ATOM  11730  OH2 TIP3W8229     -19.552  19.713   5.766  1.00  0.00      WT1  O
+ATOM  11731  H1  TIP3W8229     -19.716  20.616   5.676  1.00  0.00      WT1  H
+ATOM  11732  H2  TIP3W8229     -18.920  19.762   6.509  1.00  0.00      WT1  H
+ATOM  11733  OH2 TIP3W8241     -15.769  15.382  11.044  1.00  0.00      WT1  O
+ATOM  11734  H1  TIP3W8241     -15.300  15.827  10.375  1.00  0.00      WT1  H
+ATOM  11735  H2  TIP3W8241     -16.467  14.970  10.603  1.00  0.00      WT1  H
+ATOM  11736  OH2 TIP3W8243      22.010  10.845  11.095  1.00  0.00      WT1  O
+ATOM  11737  H1  TIP3W8243      22.098  10.403  11.991  1.00  0.00      WT1  H
+ATOM  11738  H2  TIP3W8243      21.565  11.678  11.170  1.00  0.00      WT1  H
+ATOM  11739  OH2 TIP3W8260     -20.979  24.345  -8.381  1.00  0.00      WT1  O
+ATOM  11740  H1  TIP3W8260     -21.575  23.561  -8.438  1.00  0.00      WT1  H
+ATOM  11741  H2  TIP3W8260     -21.073  24.695  -9.297  1.00  0.00      WT1  H
+ATOM  11742  OH2 TIP3W8262      21.900  12.122   6.386  1.00  0.00      WT1  O
+ATOM  11743  H1  TIP3W8262      21.624  11.257   5.899  1.00  0.00      WT1  H
+ATOM  11744  H2  TIP3W8262      21.404  12.754   5.880  1.00  0.00      WT1  H
+ATOM  11745  OH2 TIP3W8263     -19.347   4.337   4.928  1.00  0.00      WT1  O
+ATOM  11746  H1  TIP3W8263     -19.979   3.945   5.528  1.00  0.00      WT1  H
+ATOM  11747  H2  TIP3W8263     -19.877   4.596   4.133  1.00  0.00      WT1  H
+ATOM  11748  OH2 TIP3W8264     -21.937  21.583  11.441  1.00  0.00      WT1  O
+ATOM  11749  H1  TIP3W8264     -22.027  20.712  11.913  1.00  0.00      WT1  H
+ATOM  11750  H2  TIP3W8264     -21.013  21.901  11.620  1.00  0.00      WT1  H
+ATOM  11751  OH2 TIP3W8265     -20.526   2.415  14.003  1.00  0.00      WT1  O
+ATOM  11752  H1  TIP3W8265     -20.725   3.214  14.469  1.00  0.00      WT1  H
+ATOM  11753  H2  TIP3W8265     -19.567   2.478  14.085  1.00  0.00      WT1  H
+ATOM  11754  OH2 TIP3W8266     -18.207  10.752  17.799  1.00  0.00      WT1  O
+ATOM  11755  H1  TIP3W8266     -18.715  11.155  18.558  1.00  0.00      WT1  H
+ATOM  11756  H2  TIP3W8266     -18.841  10.054  17.520  1.00  0.00      WT1  H
+ATOM  11757  OH2 TIP3W8278     -21.845  31.356 -19.932  1.00  0.00      WT1  O
+ATOM  11758  H1  TIP3W8278     -21.874  31.191 -18.915  1.00  0.00      WT1  H
+ATOM  11759  H2  TIP3W8278     -22.456  30.757 -20.370  1.00  0.00      WT1  H
+ATOM  11760  OH2 TIP3W8284      21.516   5.724  10.041  1.00  0.00      WT1  O
+ATOM  11761  H1  TIP3W8284      21.257   5.673  11.002  1.00  0.00      WT1  H
+ATOM  11762  H2  TIP3W8284      22.454   5.520  10.136  1.00  0.00      WT1  H
+ATOM  11763  OH2 TIP3W8289      -7.021  16.238   7.461  1.00  0.00      WT1  O
+ATOM  11764  H1  TIP3W8289      -6.167  16.676   7.710  1.00  0.00      WT1  H
+ATOM  11765  H2  TIP3W8289      -7.078  16.482   6.539  1.00  0.00      WT1  H
+ATOM  11766  OH2 TIP3W8290     -18.066 -30.278  20.056  1.00  0.00      WT1  O
+ATOM  11767  H1  TIP3W8290     -18.588 -30.181  20.868  1.00  0.00      WT1  H
+ATOM  11768  H2  TIP3W8290     -17.178 -30.053  20.345  1.00  0.00      WT1  H
+ATOM  11769  OH2 TIP3W8305      17.842  27.684  -8.088  1.00  0.00      WT1  O
+ATOM  11770  H1  TIP3W8305      17.745  28.057  -9.023  1.00  0.00      WT1  H
+ATOM  11771  H2  TIP3W8305      18.395  28.374  -7.740  1.00  0.00      WT1  H
+ATOM  11772  OH2 TIP3W8308     -20.171  32.110  12.000  1.00  0.00      WT1  O
+ATOM  11773  H1  TIP3W8308     -20.653  31.504  11.364  1.00  0.00      WT1  H
+ATOM  11774  H2  TIP3W8308     -19.298  32.078  11.674  1.00  0.00      WT1  H
+ATOM  11775  OH2 TIP3W8309     -21.823 -27.749  18.815  1.00  0.00      WT1  O
+ATOM  11776  H1  TIP3W8309     -21.658 -27.365  19.659  1.00  0.00      WT1  H
+ATOM  11777  H2  TIP3W8309     -21.107 -28.390  18.711  1.00  0.00      WT1  H
+ATOM  11778  OH2 TIP3W8313      12.504  27.621  15.886  1.00  0.00      WT1  O
+ATOM  11779  H1  TIP3W8313      12.693  26.739  15.646  1.00  0.00      WT1  H
+ATOM  11780  H2  TIP3W8313      11.642  27.767  15.504  1.00  0.00      WT1  H
+ATOM  11781  OH2 TIP3W8318      21.284  30.564   2.075  1.00  0.00      WT1  O
+ATOM  11782  H1  TIP3W8318      21.641  31.093   1.443  1.00  0.00      WT1  H
+ATOM  11783  H2  TIP3W8318      20.387  30.664   1.918  1.00  0.00      WT1  H
+ATOM  11784  OH2 TIP3W8326      15.414 -27.895   4.492  1.00  0.00      WT1  O
+ATOM  11785  H1  TIP3W8326      15.019 -28.774   4.229  1.00  0.00      WT1  H
+ATOM  11786  H2  TIP3W8326      14.595 -27.405   4.706  1.00  0.00      WT1  H
+ATOM  11787  OH2 TIP3W8328     -19.649  22.066  21.606  1.00  0.00      WT1  O
+ATOM  11788  H1  TIP3W8328     -19.526  22.773  22.298  1.00  0.00      WT1  H
+ATOM  11789  H2  TIP3W8328     -19.502  21.190  22.074  1.00  0.00      WT1  H
+ATOM  11790  OH2 TIP3W8333      18.093  20.551  12.661  1.00  0.00      WT1  O
+ATOM  11791  H1  TIP3W8333      18.382  21.029  11.883  1.00  0.00      WT1  H
+ATOM  11792  H2  TIP3W8333      18.806  20.750  13.246  1.00  0.00      WT1  H
+ATOM  11793  OH2 TIP3W8340      14.870  28.517   1.119  1.00  0.00      WT1  O
+ATOM  11794  H1  TIP3W8340      14.684  29.147   0.374  1.00  0.00      WT1  H
+ATOM  11795  H2  TIP3W8340      14.570  27.662   0.748  1.00  0.00      WT1  H
+ATOM  11796  OH2 TIP3W8342      19.088 -24.718   6.655  1.00  0.00      WT1  O
+ATOM  11797  H1  TIP3W8342      18.932 -24.259   5.813  1.00  0.00      WT1  H
+ATOM  11798  H2  TIP3W8342      18.610 -24.259   7.396  1.00  0.00      WT1  H
+ATOM  11799  OH2 TIP3W8345      19.053 -12.073 -16.691  1.00  0.00      WT1  O
+ATOM  11800  H1  TIP3W8345      18.853 -11.475 -17.487  1.00  0.00      WT1  H
+ATOM  11801  H2  TIP3W8345      19.763 -11.692 -16.164  1.00  0.00      WT1  H
+ATOM  11802  OH2 TIP3W8350     -14.309  27.837  20.751  1.00  0.00      WT1  O
+ATOM  11803  H1  TIP3W8350     -14.291  28.799  20.408  1.00  0.00      WT1  H
+ATOM  11804  H2  TIP3W8350     -15.092  27.504  20.317  1.00  0.00      WT1  H
+ATOM  11805  OH2 TIP3W8351     -21.294  29.941  19.511  1.00  0.00      WT1  O
+ATOM  11806  H1  TIP3W8351     -21.201  30.633  20.185  1.00  0.00      WT1  H
+ATOM  11807  H2  TIP3W8351     -22.260  29.762  19.357  1.00  0.00      WT1  H
+ATOM  11808  OH2 TIP3W8352     -18.461  14.003  10.327  1.00  0.00      WT1  O
+ATOM  11809  H1  TIP3W8352     -18.387  13.060  10.479  1.00  0.00      WT1  H
+ATOM  11810  H2  TIP3W8352     -18.860  14.317  11.144  1.00  0.00      WT1  H
+ATOM  11811  OH2 TIP3W8364     -14.025 -21.483  -6.313  1.00  0.00      WT1  O
+ATOM  11812  H1  TIP3W8364     -14.670 -21.219  -6.992  1.00  0.00      WT1  H
+ATOM  11813  H2  TIP3W8364     -14.277 -22.399  -6.071  1.00  0.00      WT1  H
+ATOM  11814  OH2 TIP3W8366      15.845  21.343 -12.773  1.00  0.00      WT1  O
+ATOM  11815  H1  TIP3W8366      16.732  21.564 -12.406  1.00  0.00      WT1  H
+ATOM  11816  H2  TIP3W8366      16.027  20.512 -13.284  1.00  0.00      WT1  H
+ATOM  11817  OH2 TIP3W8368     -22.301  20.324   5.440  1.00  0.00      WT1  O
+ATOM  11818  H1  TIP3W8368     -21.968  21.107   4.882  1.00  0.00      WT1  H
+ATOM  11819  H2  TIP3W8368     -21.453  19.772   5.481  1.00  0.00      WT1  H
+ATOM  11820  OH2 TIP3W8370      -6.574 -28.339   1.047  1.00  0.00      WT1  O
+ATOM  11821  H1  TIP3W8370      -5.965 -28.621   0.327  1.00  0.00      WT1  H
+ATOM  11822  H2  TIP3W8370      -6.031 -28.399   1.819  1.00  0.00      WT1  H
+ATOM  11823  OH2 TIP3W8387     -17.065  20.487   3.180  1.00  0.00      WT1  O
+ATOM  11824  H1  TIP3W8387     -16.499  19.734   3.208  1.00  0.00      WT1  H
+ATOM  11825  H2  TIP3W8387     -17.662  20.274   2.458  1.00  0.00      WT1  H
+ATOM  11826  OH2 TIP3W8393     -20.265 -24.385  21.807  1.00  0.00      WT1  O
+ATOM  11827  H1  TIP3W8393     -20.710 -23.796  22.471  1.00  0.00      WT1  H
+ATOM  11828  H2  TIP3W8393     -20.444 -23.840  20.932  1.00  0.00      WT1  H
+ATOM  11829  OH2 TIP3W8394     -13.596 -24.776  13.558  1.00  0.00      WT1  O
+ATOM  11830  H1  TIP3W8394     -13.009 -24.106  13.876  1.00  0.00      WT1  H
+ATOM  11831  H2  TIP3W8394     -14.426 -24.686  14.129  1.00  0.00      WT1  H
+ATOM  11832  OH2 TIP3W8403     -17.835 -13.398 -20.380  1.00  0.00      WT1  O
+ATOM  11833  H1  TIP3W8403     -17.832 -13.429 -19.434  1.00  0.00      WT1  H
+ATOM  11834  H2  TIP3W8403     -17.286 -14.101 -20.582  1.00  0.00      WT1  H
+ATOM  11835  OH2 TIP3W8408     -21.995 -27.754   2.134  1.00  0.00      WT1  O
+ATOM  11836  H1  TIP3W8408     -21.839 -27.914   1.187  1.00  0.00      WT1  H
+ATOM  11837  H2  TIP3W8408     -21.330 -28.304   2.591  1.00  0.00      WT1  H
+ATOM  11838  OH2 TIP3W8409      11.367 -26.002  -0.753  1.00  0.00      WT1  O
+ATOM  11839  H1  TIP3W8409      11.718 -26.798  -1.256  1.00  0.00      WT1  H
+ATOM  11840  H2  TIP3W8409      11.981 -25.283  -0.997  1.00  0.00      WT1  H
+ATOM  11841  OH2 TIP3W8411     -19.180 -32.290  -8.701  1.00  0.00      WT1  O
+ATOM  11842  H1  TIP3W8411     -19.238 -32.163  -9.648  1.00  0.00      WT1  H
+ATOM  11843  H2  TIP3W8411     -18.208 -32.217  -8.470  1.00  0.00      WT1  H
+ATOM  11844  OH2 TIP3W8412     -14.417 -30.270  14.404  1.00  0.00      WT1  O
+ATOM  11845  H1  TIP3W8412     -14.325 -29.321  14.596  1.00  0.00      WT1  H
+ATOM  11846  H2  TIP3W8412     -14.681 -30.239  13.437  1.00  0.00      WT1  H
+ATOM  11847  OH2 TIP3W8414     -19.196 -14.684  22.597  1.00  0.00      WT1  O
+ATOM  11848  H1  TIP3W8414     -19.129 -14.070  21.867  1.00  0.00      WT1  H
+ATOM  11849  H2  TIP3W8414     -18.443 -14.496  23.139  1.00  0.00      WT1  H
+ATOM  11850  OH2 TIP3W8415     -17.311 -18.638  20.327  1.00  0.00      WT1  O
+ATOM  11851  H1  TIP3W8415     -16.769 -19.368  20.830  1.00  0.00      WT1  H
+ATOM  11852  H2  TIP3W8415     -17.922 -19.134  19.807  1.00  0.00      WT1  H
+ATOM  11853  OH2 TIP3W8425     -20.308 -28.485 -21.994  1.00  0.00      WT1  O
+ATOM  11854  H1  TIP3W8425     -19.885 -29.015 -22.634  1.00  0.00      WT1  H
+ATOM  11855  H2  TIP3W8425     -21.030 -29.001 -21.779  1.00  0.00      WT1  H
+ATOM  11856  OH2 TIP3W8436      18.893 -23.605  13.867  1.00  0.00      WT1  O
+ATOM  11857  H1  TIP3W8436      18.407 -23.957  13.159  1.00  0.00      WT1  H
+ATOM  11858  H2  TIP3W8436      19.802 -23.538  13.513  1.00  0.00      WT1  H
+ATOM  11859  OH2 TIP3W8441     -16.340 -11.191  -9.630  1.00  0.00      WT1  O
+ATOM  11860  H1  TIP3W8441     -15.459 -10.874  -9.400  1.00  0.00      WT1  H
+ATOM  11861  H2  TIP3W8441     -16.784 -10.332  -9.739  1.00  0.00      WT1  H
+ATOM  11862  OH2 TIP3W8448     -22.170 -13.005   3.215  1.00  0.00      WT1  O
+ATOM  11863  H1  TIP3W8448     -21.214 -12.695   3.068  1.00  0.00      WT1  H
+ATOM  11864  H2  TIP3W8448     -22.058 -13.868   3.405  1.00  0.00      WT1  H
+ATOM  11865  OH2 TIP3W8457     -13.150 -16.675   9.199  1.00  0.00      WT1  O
+ATOM  11866  H1  TIP3W8457     -13.774 -17.105   9.787  1.00  0.00      WT1  H
+ATOM  11867  H2  TIP3W8457     -12.299 -16.692   9.705  1.00  0.00      WT1  H
+ATOM  11868  OH2 TIP3W8462      15.478 -12.063 -12.537  1.00  0.00      WT1  O
+ATOM  11869  H1  TIP3W8462      15.625 -12.925 -12.102  1.00  0.00      WT1  H
+ATOM  11870  H2  TIP3W8462      14.733 -12.210 -13.221  1.00  0.00      WT1  H
+ATOM  11871  OH2 TIP3W8466     -17.238 -16.948 -17.206  1.00  0.00      WT1  O
+ATOM  11872  H1  TIP3W8466     -17.644 -16.196 -16.729  1.00  0.00      WT1  H
+ATOM  11873  H2  TIP3W8466     -17.622 -17.728 -16.772  1.00  0.00      WT1  H
+ATOM  11874  OH2 TIP3W8468     -21.274 -18.830  -9.365  1.00  0.00      WT1  O
+ATOM  11875  H1  TIP3W8468     -20.992 -19.057 -10.231  1.00  0.00      WT1  H
+ATOM  11876  H2  TIP3W8468     -21.681 -17.964  -9.560  1.00  0.00      WT1  H
+ATOM  11877  OH2 TIP3W8488     -19.780  30.729 -22.191  1.00  0.00      WT1  O
+ATOM  11878  H1  TIP3W8488     -19.842  30.657 -21.256  1.00  0.00      WT1  H
+ATOM  11879  H2  TIP3W8488     -19.595  29.834 -22.455  1.00  0.00      WT1  H
+ATOM  11880  OH2 TIP3W8491     -12.191 -11.032  -0.797  1.00  0.00      WT1  O
+ATOM  11881  H1  TIP3W8491     -11.686 -11.727  -0.400  1.00  0.00      WT1  H
+ATOM  11882  H2  TIP3W8491     -11.904 -10.253  -0.366  1.00  0.00      WT1  H
+ATOM  11883  OH2 TIP3W8492     -20.993  -9.192   9.685  1.00  0.00      WT1  O
+ATOM  11884  H1  TIP3W8492     -21.728  -9.018  10.258  1.00  0.00      WT1  H
+ATOM  11885  H2  TIP3W8492     -21.387  -9.391   8.840  1.00  0.00      WT1  H
+ATOM  11886  OH2 TIP3W8509      17.099 -27.959 -17.031  1.00  0.00      WT1  O
+ATOM  11887  H1  TIP3W8509      16.794 -28.035 -16.113  1.00  0.00      WT1  H
+ATOM  11888  H2  TIP3W8509      17.186 -28.839 -17.327  1.00  0.00      WT1  H
+ATOM  11889  OH2 TIP3W8520     -20.313  -9.108  17.497  1.00  0.00      WT1  O
+ATOM  11890  H1  TIP3W8520     -20.693  -9.179  16.613  1.00  0.00      WT1  H
+ATOM  11891  H2  TIP3W8520     -20.219  -8.139  17.662  1.00  0.00      WT1  H
+ATOM  11892  OH2 TIP3W8528     -16.573 -16.322 -19.868  1.00  0.00      WT1  O
+ATOM  11893  H1  TIP3W8528     -16.570 -16.372 -18.902  1.00  0.00      WT1  H
+ATOM  11894  H2  TIP3W8528     -17.337 -16.891 -20.148  1.00  0.00      WT1  H
+ATOM  11895  OH2 TIP3W8534     -20.402 -10.297 -13.694  1.00  0.00      WT1  O
+ATOM  11896  H1  TIP3W8534     -20.673 -11.110 -13.196  1.00  0.00      WT1  H
+ATOM  11897  H2  TIP3W8534     -21.197 -10.174 -14.230  1.00  0.00      WT1  H
+ATOM  11898  OH2 TIP3W8536     -19.379 -18.428  -5.422  1.00  0.00      WT1  O
+ATOM  11899  H1  TIP3W8536     -18.639 -18.325  -4.821  1.00  0.00      WT1  H
+ATOM  11900  H2  TIP3W8536     -20.001 -17.722  -5.273  1.00  0.00      WT1  H
+ATOM  11901  OH2 TIP3W8548      -8.947 -16.309 -17.925  1.00  0.00      WT1  O
+ATOM  11902  H1  TIP3W8548      -8.487 -17.013 -18.322  1.00  0.00      WT1  H
+ATOM  11903  H2  TIP3W8548      -9.831 -16.683 -17.851  1.00  0.00      WT1  H
+ATOM  11904  OH2 TIP3W8549     -17.988  -3.999  -4.875  1.00  0.00      WT1  O
+ATOM  11905  H1  TIP3W8549     -17.917  -4.090  -5.839  1.00  0.00      WT1  H
+ATOM  11906  H2  TIP3W8549     -17.196  -4.579  -4.552  1.00  0.00      WT1  H
+ATOM  11907  OH2 TIP3W8551     -16.402   1.733 -19.140  1.00  0.00      WT1  O
+ATOM  11908  H1  TIP3W8551     -16.843   2.412 -19.722  1.00  0.00      WT1  H
+ATOM  11909  H2  TIP3W8551     -17.080   1.418 -18.574  1.00  0.00      WT1  H
+ATOM  11910  OH2 TIP3W8555     -16.402 -10.782   1.178  1.00  0.00      WT1  O
+ATOM  11911  H1  TIP3W8555     -16.955 -11.228   0.604  1.00  0.00      WT1  H
+ATOM  11912  H2  TIP3W8555     -16.628 -11.021   2.114  1.00  0.00      WT1  H
+ATOM  11913  OH2 TIP3W8556     -20.605 -15.772  -4.531  1.00  0.00      WT1  O
+ATOM  11914  H1  TIP3W8556     -20.665 -15.226  -3.665  1.00  0.00      WT1  H
+ATOM  11915  H2  TIP3W8556     -19.930 -15.290  -5.038  1.00  0.00      WT1  H
+ATOM  11916  OH2 TIP3W8558     -20.573  -6.618  -8.319  1.00  0.00      WT1  O
+ATOM  11917  H1  TIP3W8558     -21.508  -6.884  -8.188  1.00  0.00      WT1  H
+ATOM  11918  H2  TIP3W8558     -20.468  -6.363  -9.271  1.00  0.00      WT1  H
+ATOM  11919  OH2 TIP3W8564      16.503  -4.795  20.088  1.00  0.00      WT1  O
+ATOM  11920  H1  TIP3W8564      16.869  -5.636  20.261  1.00  0.00      WT1  H
+ATOM  11921  H2  TIP3W8564      16.252  -4.574  20.990  1.00  0.00      WT1  H
+ATOM  11922  OH2 TIP3W8566     -21.257  -8.666  14.743  1.00  0.00      WT1  O
+ATOM  11923  H1  TIP3W8566     -21.417  -9.229  13.972  1.00  0.00      WT1  H
+ATOM  11924  H2  TIP3W8566     -21.863  -7.911  14.568  1.00  0.00      WT1  H
+ATOM  11925  OH2 TIP3W8574     -18.479  -4.125  -7.955  1.00  0.00      WT1  O
+ATOM  11926  H1  TIP3W8574     -17.609  -4.384  -8.412  1.00  0.00      WT1  H
+ATOM  11927  H2  TIP3W8574     -19.032  -4.877  -8.176  1.00  0.00      WT1  H
+ATOM  11928  OH2 TIP3W8576     -12.543   4.445  -9.482  1.00  0.00      WT1  O
+ATOM  11929  H1  TIP3W8576     -11.758   4.885  -9.040  1.00  0.00      WT1  H
+ATOM  11930  H2  TIP3W8576     -13.257   4.955  -9.249  1.00  0.00      WT1  H
+ATOM  11931  OH2 TIP3W8577      21.667  -4.960   6.897  1.00  0.00      WT1  O
+ATOM  11932  H1  TIP3W8577      21.430  -4.162   7.325  1.00  0.00      WT1  H
+ATOM  11933  H2  TIP3W8577      20.836  -5.213   6.540  1.00  0.00      WT1  H
+ATOM  11934  OH2 TIP3W8578     -16.190   6.474   1.827  1.00  0.00      WT1  O
+ATOM  11935  H1  TIP3W8578     -15.872   6.113   0.990  1.00  0.00      WT1  H
+ATOM  11936  H2  TIP3W8578     -16.093   5.743   2.469  1.00  0.00      WT1  H
+ATOM  11937  OH2 TIP3W8579     -16.378  -1.659   3.569  1.00  0.00      WT1  O
+ATOM  11938  H1  TIP3W8579     -16.333  -0.765   3.172  1.00  0.00      WT1  H
+ATOM  11939  H2  TIP3W8579     -17.374  -1.884   3.781  1.00  0.00      WT1  H
+ATOM  11940  OH2 TIP3W8589     -13.774  14.643 -19.241  1.00  0.00      WT1  O
+ATOM  11941  H1  TIP3W8589     -14.376  15.251 -18.736  1.00  0.00      WT1  H
+ATOM  11942  H2  TIP3W8589     -12.931  14.687 -18.779  1.00  0.00      WT1  H
+ATOM  11943  OH2 TIP3W8599      21.851  11.314  17.759  1.00  0.00      WT1  O
+ATOM  11944  H1  TIP3W8599      21.784  11.971  17.081  1.00  0.00      WT1  H
+ATOM  11945  H2  TIP3W8599      21.042  11.482  18.306  1.00  0.00      WT1  H
+ATOM  11946  OH2 TIP3W8600     -17.218  -4.485   8.743  1.00  0.00      WT1  O
+ATOM  11947  H1  TIP3W8600     -18.109  -4.806   8.994  1.00  0.00      WT1  H
+ATOM  11948  H2  TIP3W8600     -17.202  -4.692   7.843  1.00  0.00      WT1  H
+ATOM  11949  OH2 TIP3W8607     -17.324  16.542  21.432  1.00  0.00      WT1  O
+ATOM  11950  H1  TIP3W8607     -17.127  16.175  22.254  1.00  0.00      WT1  H
+ATOM  11951  H2  TIP3W8607     -16.640  17.294  21.305  1.00  0.00      WT1  H
+ATOM  11952  OH2 TIP3W8613     -14.469   0.973 -20.926  1.00  0.00      WT1  O
+ATOM  11953  H1  TIP3W8613     -15.001   1.187 -20.202  1.00  0.00      WT1  H
+ATOM  11954  H2  TIP3W8613     -13.729   1.598 -20.721  1.00  0.00      WT1  H
+ATOM  11955  OH2 TIP3W8617     -14.450   5.120 -15.729  1.00  0.00      WT1  O
+ATOM  11956  H1  TIP3W8617     -14.733   5.635 -14.913  1.00  0.00      WT1  H
+ATOM  11957  H2  TIP3W8617     -13.933   4.400 -15.302  1.00  0.00      WT1  H
+ATOM  11958  OH2 TIP3W8621      17.012  -4.116  17.126  1.00  0.00      WT1  O
+ATOM  11959  H1  TIP3W8621      17.111  -4.229  18.093  1.00  0.00      WT1  H
+ATOM  11960  H2  TIP3W8621      17.358  -4.949  16.826  1.00  0.00      WT1  H
+ATOM  11961  OH2 TIP3W8622     -20.325   8.986   3.206  1.00  0.00      WT1  O
+ATOM  11962  H1  TIP3W8622     -19.881   9.245   3.988  1.00  0.00      WT1  H
+ATOM  11963  H2  TIP3W8622     -21.248   9.081   3.430  1.00  0.00      WT1  H
+ATOM  11964  OH2 TIP3W8624      -8.831   8.712  15.800  1.00  0.00      WT1  O
+ATOM  11965  H1  TIP3W8624      -8.123   8.829  15.198  1.00  0.00      WT1  H
+ATOM  11966  H2  TIP3W8624      -9.514   8.201  15.298  1.00  0.00      WT1  H
+ATOM  11967  OH2 TIP3W8628     -21.684  16.972  21.716  1.00  0.00      WT1  O
+ATOM  11968  H1  TIP3W8628     -21.451  16.014  21.781  1.00  0.00      WT1  H
+ATOM  11969  H2  TIP3W8628     -22.383  16.986  21.059  1.00  0.00      WT1  H
+ATOM  11970  OH2 TIP3W8642     -17.780   2.643  13.795  1.00  0.00      WT1  O
+ATOM  11971  H1  TIP3W8642     -17.454   1.754  13.371  1.00  0.00      WT1  H
+ATOM  11972  H2  TIP3W8642     -17.455   3.286  13.180  1.00  0.00      WT1  H
+ATOM  11973  OH2 TIP3W8645     -22.227  -2.606   3.764  1.00  0.00      WT1  O
+ATOM  11974  H1  TIP3W8645     -22.553  -3.224   4.453  1.00  0.00      WT1  H
+ATOM  11975  H2  TIP3W8645     -22.530  -1.698   3.934  1.00  0.00      WT1  H
+ATOM  11976  OH2 TIP3W8653     -21.158   6.620 -21.039  1.00  0.00      WT1  O
+ATOM  11977  H1  TIP3W8653     -21.093   7.193 -20.183  1.00  0.00      WT1  H
+ATOM  11978  H2  TIP3W8653     -21.048   5.779 -20.686  1.00  0.00      WT1  H
+ATOM  11979  OH2 TIP3W8658     -20.416   5.985  13.080  1.00  0.00      WT1  O
+ATOM  11980  H1  TIP3W8658     -21.003   5.481  12.468  1.00  0.00      WT1  H
+ATOM  11981  H2  TIP3W8658     -20.875   6.824  13.211  1.00  0.00      WT1  H
+ATOM  11982  OH2 TIP3W8662     -18.062   8.400  -3.329  1.00  0.00      WT1  O
+ATOM  11983  H1  TIP3W8662     -17.180   8.242  -3.056  1.00  0.00      WT1  H
+ATOM  11984  H2  TIP3W8662     -17.978   8.592  -4.289  1.00  0.00      WT1  H
+ATOM  11985  OH2 TIP3W8668     -16.056   8.865   3.771  1.00  0.00      WT1  O
+ATOM  11986  H1  TIP3W8668     -15.653   8.261   3.143  1.00  0.00      WT1  H
+ATOM  11987  H2  TIP3W8668     -16.712   9.231   3.164  1.00  0.00      WT1  H
+ATOM  11988  OH2 TIP3W8675     -17.283   9.850 -19.621  1.00  0.00      WT1  O
+ATOM  11989  H1  TIP3W8675     -18.153   9.912 -19.248  1.00  0.00      WT1  H
+ATOM  11990  H2  TIP3W8675     -17.454   9.454 -20.483  1.00  0.00      WT1  H
+ATOM  11991  OH2 TIP3W8677      -7.912  22.807 -18.597  1.00  0.00      WT1  O
+ATOM  11992  H1  TIP3W8677      -8.436  23.584 -18.360  1.00  0.00      WT1  H
+ATOM  11993  H2  TIP3W8677      -8.508  22.271 -19.177  1.00  0.00      WT1  H
+ATOM  11994  OH2 TIP3W8679     -20.373   5.528 -17.551  1.00  0.00      WT1  O
+ATOM  11995  H1  TIP3W8679     -20.431   6.114 -16.793  1.00  0.00      WT1  H
+ATOM  11996  H2  TIP3W8679     -20.513   6.151 -18.269  1.00  0.00      WT1  H
+ATOM  11997  OH2 TIP3W8680     -20.878  20.296   1.683  1.00  0.00      WT1  O
+ATOM  11998  H1  TIP3W8680     -21.650  19.716   1.355  1.00  0.00      WT1  H
+ATOM  11999  H2  TIP3W8680     -20.515  20.658   0.865  1.00  0.00      WT1  H
+ATOM  12000  OH2 TIP3W8683     -22.089   3.474  -1.536  1.00  0.00      WT1  O
+ATOM  12001  H1  TIP3W8683     -22.350   3.521  -2.416  1.00  0.00      WT1  H
+ATOM  12002  H2  TIP3W8683     -21.389   4.107  -1.549  1.00  0.00      WT1  H
+ATOM  12003  OH2 TIP3W8687     -20.956  -0.010  15.376  1.00  0.00      WT1  O
+ATOM  12004  H1  TIP3W8687     -20.723   0.659  14.727  1.00  0.00      WT1  H
+ATOM  12005  H2  TIP3W8687     -21.539   0.450  15.998  1.00  0.00      WT1  H
+ATOM  12006  OH2 TIP3W8689      20.976  19.074  14.907  1.00  0.00      WT1  O
+ATOM  12007  H1  TIP3W8689      20.587  19.906  15.034  1.00  0.00      WT1  H
+ATOM  12008  H2  TIP3W8689      20.248  18.429  15.031  1.00  0.00      WT1  H
+ATOM  12009  OH2 TIP3W8690     -21.958  12.531  19.355  1.00  0.00      WT1  O
+ATOM  12010  H1  TIP3W8690     -21.233  12.500  20.028  1.00  0.00      WT1  H
+ATOM  12011  H2  TIP3W8690     -22.057  13.482  19.124  1.00  0.00      WT1  H
+ATOM  12012  OH2 TIP3W8691     -20.283  15.127 -21.420  1.00  0.00      WT1  O
+ATOM  12013  H1  TIP3W8691     -19.343  15.119 -21.378  1.00  0.00      WT1  H
+ATOM  12014  H2  TIP3W8691     -20.490  15.502 -22.287  1.00  0.00      WT1  H
+ATOM  12015  OH2 TIP3W8695     -18.857  21.740 -17.732  1.00  0.00      WT1  O
+ATOM  12016  H1  TIP3W8695     -18.637  22.702 -17.784  1.00  0.00      WT1  H
+ATOM  12017  H2  TIP3W8695     -18.820  21.487 -18.715  1.00  0.00      WT1  H
+ATOM  12018  OH2 TIP3W8699     -19.229  18.462 -15.591  1.00  0.00      WT1  O
+ATOM  12019  H1  TIP3W8699     -19.164  19.390 -15.284  1.00  0.00      WT1  H
+ATOM  12020  H2  TIP3W8699     -20.049  18.149 -15.210  1.00  0.00      WT1  H
+ATOM  12021  OH2 TIP3W8705      17.920  18.918   3.826  1.00  0.00      WT1  O
+ATOM  12022  H1  TIP3W8705      17.054  19.234   3.978  1.00  0.00      WT1  H
+ATOM  12023  H2  TIP3W8705      17.757  18.319   3.044  1.00  0.00      WT1  H
+ATOM  12024  OH2 TIP3W8721     -21.603  10.169  -4.965  1.00  0.00      WT1  O
+ATOM  12025  H1  TIP3W8721     -21.430  11.057  -4.582  1.00  0.00      WT1  H
+ATOM  12026  H2  TIP3W8721     -21.642   9.524  -4.218  1.00  0.00      WT1  H
+ATOM  12027  OH2 TIP3W8722     -20.233  16.234 -10.565  1.00  0.00      WT1  O
+ATOM  12028  H1  TIP3W8722     -19.560  15.685 -10.923  1.00  0.00      WT1  H
+ATOM  12029  H2  TIP3W8722     -20.274  16.977 -11.176  1.00  0.00      WT1  H
+ATOM  12030  OH2 TIP3W8723     -21.218  25.166   2.049  1.00  0.00      WT1  O
+ATOM  12031  H1  TIP3W8723     -20.613  25.359   2.759  1.00  0.00      WT1  H
+ATOM  12032  H2  TIP3W8723     -20.605  25.229   1.281  1.00  0.00      WT1  H
+ATOM  12033  OH2 TIP3W8724      -6.181  27.565   1.675  1.00  0.00      WT1  O
+ATOM  12034  H1  TIP3W8724      -6.245  27.244   2.632  1.00  0.00      WT1  H
+ATOM  12035  H2  TIP3W8724      -6.581  28.434   1.623  1.00  0.00      WT1  H
+ATOM  12036  OH2 TIP3W8727      -9.902  23.572  11.950  1.00  0.00      WT1  O
+ATOM  12037  H1  TIP3W8727     -10.888  23.442  11.965  1.00  0.00      WT1  H
+ATOM  12038  H2  TIP3W8727      -9.737  24.489  12.081  1.00  0.00      WT1  H
+ATOM  12039  OH2 TIP3W8732     -18.102  16.675   4.713  1.00  0.00      WT1  O
+ATOM  12040  H1  TIP3W8732     -18.684  17.263   4.119  1.00  0.00      WT1  H
+ATOM  12041  H2  TIP3W8732     -17.216  16.838   4.289  1.00  0.00      WT1  H
+ATOM  12042  OH2 TIP3W8746      20.278  19.037 -12.668  1.00  0.00      WT1  O
+ATOM  12043  H1  TIP3W8746      19.342  18.977 -12.852  1.00  0.00      WT1  H
+ATOM  12044  H2  TIP3W8746      20.520  19.846 -13.174  1.00  0.00      WT1  H
+ATOM  12045  OH2 TIP3W8748     -20.546  10.649   8.260  1.00  0.00      WT1  O
+ATOM  12046  H1  TIP3W8748     -20.324   9.912   8.811  1.00  0.00      WT1  H
+ATOM  12047  H2  TIP3W8748     -19.803  10.847   7.771  1.00  0.00      WT1  H
+ATOM  12048  OH2 TIP3W8760      -9.129 -11.916 -16.649  1.00  0.00      WT1  O
+ATOM  12049  H1  TIP3W8760      -9.042 -12.694 -16.235  1.00  0.00      WT1  H
+ATOM  12050  H2  TIP3W8760      -9.387 -12.237 -17.593  1.00  0.00      WT1  H
+ATOM  12051  OH2 TIP3W8761     -10.614  20.252 -22.713  1.00  0.00      WT1  O
+ATOM  12052  H1  TIP3W8761     -10.821  20.948 -22.140  1.00  0.00      WT1  H
+ATOM  12053  H2  TIP3W8761     -11.188  19.526 -22.432  1.00  0.00      WT1  H
+ATOM  12054  OH2 TIP3W8769     -13.606  30.563   3.970  1.00  0.00      WT1  O
+ATOM  12055  H1  TIP3W8769     -14.428  30.029   3.784  1.00  0.00      WT1  H
+ATOM  12056  H2  TIP3W8769     -13.932  31.457   4.055  1.00  0.00      WT1  H
+ATOM  12057  OH2 TIP3W8774     -17.930  27.074  16.422  1.00  0.00      WT1  O
+ATOM  12058  H1  TIP3W8774     -18.583  27.728  16.692  1.00  0.00      WT1  H
+ATOM  12059  H2  TIP3W8774     -17.944  27.169  15.545  1.00  0.00      WT1  H
+ATOM  12060  OH2 TIP3W8780     -19.148 -24.308 -22.878  1.00  0.00      WT1  O
+ATOM  12061  H1  TIP3W8780     -20.039 -24.560 -22.617  1.00  0.00      WT1  H
+ATOM  12062  H2  TIP3W8780     -18.697 -24.632 -22.101  1.00  0.00      WT1  H
+ATOM  12063  OH2 TIP3W8784     -10.136  30.262   4.011  1.00  0.00      WT1  O
+ATOM  12064  H1  TIP3W8784     -11.085  30.173   4.241  1.00  0.00      WT1  H
+ATOM  12065  H2  TIP3W8784     -10.203  30.316   3.044  1.00  0.00      WT1  H
+ATOM  12066  OH2 TIP3W8791     -20.159  28.859  13.163  1.00  0.00      WT1  O
+ATOM  12067  H1  TIP3W8791     -20.344  28.027  12.740  1.00  0.00      WT1  H
+ATOM  12068  H2  TIP3W8791     -20.412  29.544  12.474  1.00  0.00      WT1  H
+ATOM  12069  OH2 TIP3W8794     -16.084 -23.848  17.683  1.00  0.00      WT1  O
+ATOM  12070  H1  TIP3W8794     -17.006 -24.248  17.658  1.00  0.00      WT1  H
+ATOM  12071  H2  TIP3W8794     -16.258 -22.914  17.823  1.00  0.00      WT1  H
+ATOM  12072  OH2 TIP3W8796      -0.493  20.704  17.073  1.00  0.00      WT1  O
+ATOM  12073  H1  TIP3W8796      -0.936  21.123  16.262  1.00  0.00      WT1  H
+ATOM  12074  H2  TIP3W8796      -1.195  20.225  17.485  1.00  0.00      WT1  H
+ATOM  12075  OH2 TIP3W8800     -22.472  21.779 -13.349  1.00  0.00      WT1  O
+ATOM  12076  H1  TIP3W8800     -22.558  22.646 -12.970  1.00  0.00      WT1  H
+ATOM  12077  H2  TIP3W8800     -22.475  21.989 -14.313  1.00  0.00      WT1  H
+ATOM  12078  OH2 TIP3W8801     -13.570 -16.717 -13.709  1.00  0.00      WT1  O
+ATOM  12079  H1  TIP3W8801     -13.428 -17.638 -13.493  1.00  0.00      WT1  H
+ATOM  12080  H2  TIP3W8801     -14.049 -16.853 -14.542  1.00  0.00      WT1  H
+ATOM  12081  OH2 TIP3W8809     -21.115  12.847  -3.923  1.00  0.00      WT1  O
+ATOM  12082  H1  TIP3W8809     -20.510  13.581  -3.861  1.00  0.00      WT1  H
+ATOM  12083  H2  TIP3W8809     -21.884  13.312  -3.829  1.00  0.00      WT1  H
+ATOM  12084  OH2 TIP3W8813     -17.992 -20.264  13.795  1.00  0.00      WT1  O
+ATOM  12085  H1  TIP3W8813     -18.378 -20.308  14.734  1.00  0.00      WT1  H
+ATOM  12086  H2  TIP3W8813     -18.824 -20.317  13.275  1.00  0.00      WT1  H
+ATOM  12087  OH2 TIP3W8814      19.304  25.044  17.739  1.00  0.00      WT1  O
+ATOM  12088  H1  TIP3W8814      19.313  24.632  16.830  1.00  0.00      WT1  H
+ATOM  12089  H2  TIP3W8814      18.897  24.309  18.184  1.00  0.00      WT1  H
+ATOM  12090  OH2 TIP3W8822     -21.024 -25.871 -10.955  1.00  0.00      WT1  O
+ATOM  12091  H1  TIP3W8822     -21.626 -25.157 -11.145  1.00  0.00      WT1  H
+ATOM  12092  H2  TIP3W8822     -21.389 -26.580 -11.641  1.00  0.00      WT1  H
+ATOM  12093  OH2 TIP3W8826      -5.017  25.619  14.718  1.00  0.00      WT1  O
+ATOM  12094  H1  TIP3W8826      -4.356  26.017  15.330  1.00  0.00      WT1  H
+ATOM  12095  H2  TIP3W8826      -5.452  26.400  14.280  1.00  0.00      WT1  H
+ATOM  12096  OH2 TIP3W8829     -21.272 -23.022 -16.021  1.00  0.00      WT1  O
+ATOM  12097  H1  TIP3W8829     -21.253 -23.701 -16.750  1.00  0.00      WT1  H
+ATOM  12098  H2  TIP3W8829     -20.530 -22.454 -16.214  1.00  0.00      WT1  H
+ATOM  12099  OH2 TIP3W8833     -20.323 -30.067   7.339  1.00  0.00      WT1  O
+ATOM  12100  H1  TIP3W8833     -20.592 -30.656   8.039  1.00  0.00      WT1  H
+ATOM  12101  H2  TIP3W8833     -21.177 -29.525   7.235  1.00  0.00      WT1  H
+ATOM  12102  OH2 TIP3W8836     -18.052 -27.332  18.347  1.00  0.00      WT1  O
+ATOM  12103  H1  TIP3W8836     -17.062 -27.587  18.484  1.00  0.00      WT1  H
+ATOM  12104  H2  TIP3W8836     -18.225 -27.562  17.376  1.00  0.00      WT1  H
+ATOM  12105  OH2 TIP3W8843     -15.014 -31.987 -19.716  1.00  0.00      WT1  O
+ATOM  12106  H1  TIP3W8843     -14.950 -32.068 -20.691  1.00  0.00      WT1  H
+ATOM  12107  H2  TIP3W8843     -15.958 -32.173 -19.664  1.00  0.00      WT1  H
+ATOM  12108  OH2 TIP3W8845     -21.453 -25.327 -18.116  1.00  0.00      WT1  O
+ATOM  12109  H1  TIP3W8845     -21.385 -25.305 -19.057  1.00  0.00      WT1  H
+ATOM  12110  H2  TIP3W8845     -22.228 -25.858 -17.892  1.00  0.00      WT1  H
+ATOM  12111  OH2 TIP3W8848     -12.002 -29.196   3.924  1.00  0.00      WT1  O
+ATOM  12112  H1  TIP3W8848     -11.406 -28.415   3.720  1.00  0.00      WT1  H
+ATOM  12113  H2  TIP3W8848     -12.602 -29.149   3.162  1.00  0.00      WT1  H
+ATOM  12114  OH2 TIP3W8851     -17.695  20.209   0.443  1.00  0.00      WT1  O
+ATOM  12115  H1  TIP3W8851     -18.026  19.635  -0.254  1.00  0.00      WT1  H
+ATOM  12116  H2  TIP3W8851     -18.350  20.869   0.446  1.00  0.00      WT1  H
+ATOM  12117  OH2 TIP3W8852      -9.340 -22.952   2.203  1.00  0.00      WT1  O
+ATOM  12118  H1  TIP3W8852      -8.589 -22.519   2.635  1.00  0.00      WT1  H
+ATOM  12119  H2  TIP3W8852      -9.000 -23.433   1.465  1.00  0.00      WT1  H
+ATOM  12120  OH2 TIP3W8865     -11.071 -10.065 -18.367  1.00  0.00      WT1  O
+ATOM  12121  H1  TIP3W8865     -11.711 -10.496 -19.009  1.00  0.00      WT1  H
+ATOM  12122  H2  TIP3W8865     -11.381 -10.488 -17.500  1.00  0.00      WT1  H
+ATOM  12123  OH2 TIP3W8869     -17.307 -26.652 -11.737  1.00  0.00      WT1  O
+ATOM  12124  H1  TIP3W8869     -18.082 -27.074 -12.227  1.00  0.00      WT1  H
+ATOM  12125  H2  TIP3W8869     -17.022 -27.421 -11.175  1.00  0.00      WT1  H
+ATOM  12126  OH2 TIP3W8870     -21.678 -19.994   2.731  1.00  0.00      WT1  O
+ATOM  12127  H1  TIP3W8870     -21.732 -19.106   2.421  1.00  0.00      WT1  H
+ATOM  12128  H2  TIP3W8870     -22.568 -20.345   2.587  1.00  0.00      WT1  H
+ATOM  12129  OH2 TIP3W8872     -20.261  30.018  10.255  1.00  0.00      WT1  O
+ATOM  12130  H1  TIP3W8872     -19.461  29.850   9.816  1.00  0.00      WT1  H
+ATOM  12131  H2  TIP3W8872     -20.902  29.580   9.667  1.00  0.00      WT1  H
+ATOM  12132  OH2 TIP3W8877     -20.811  28.290  16.719  1.00  0.00      WT1  O
+ATOM  12133  H1  TIP3W8877     -20.802  28.713  15.806  1.00  0.00      WT1  H
+ATOM  12134  H2  TIP3W8877     -20.785  29.071  17.383  1.00  0.00      WT1  H
+ATOM  12135  OH2 TIP3W8886       6.473 -15.609 -17.749  1.00  0.00      WT1  O
+ATOM  12136  H1  TIP3W8886       6.101 -15.152 -16.955  1.00  0.00      WT1  H
+ATOM  12137  H2  TIP3W8886       6.761 -14.879 -18.324  1.00  0.00      WT1  H
+ATOM  12138  OH2 TIP3W8887     -13.696 -11.366  -7.124  1.00  0.00      WT1  O
+ATOM  12139  H1  TIP3W8887     -13.888 -10.835  -7.894  1.00  0.00      WT1  H
+ATOM  12140  H2  TIP3W8887     -12.786 -11.067  -6.950  1.00  0.00      WT1  H
+ATOM  12141  OH2 TIP3W8890     -22.369  26.347  -6.378  1.00  0.00      WT1  O
+ATOM  12142  H1  TIP3W8890     -22.056  25.450  -6.249  1.00  0.00      WT1  H
+ATOM  12143  H2  TIP3W8890     -22.420  26.489  -7.325  1.00  0.00      WT1  H
+ATOM  12144  OH2 TIP3W8893     -21.919  -2.986  20.587  1.00  0.00      WT1  O
+ATOM  12145  H1  TIP3W8893     -21.757  -2.662  19.661  1.00  0.00      WT1  H
+ATOM  12146  H2  TIP3W8893     -22.333  -3.843  20.399  1.00  0.00      WT1  H
+ATOM  12147  OH2 TIP3W8894     -21.036 -13.103  16.660  1.00  0.00      WT1  O
+ATOM  12148  H1  TIP3W8894     -21.282 -12.691  15.865  1.00  0.00      WT1  H
+ATOM  12149  H2  TIP3W8894     -20.244 -12.654  16.897  1.00  0.00      WT1  H
+ATOM  12150  OH2 TIP3W8895     -16.586 -21.124  -0.870  1.00  0.00      WT1  O
+ATOM  12151  H1  TIP3W8895     -16.720 -20.350  -0.255  1.00  0.00      WT1  H
+ATOM  12152  H2  TIP3W8895     -16.723 -20.773  -1.742  1.00  0.00      WT1  H
+ATOM  12153  OH2 TIP3W8896     -13.611 -19.570  19.222  1.00  0.00      WT1  O
+ATOM  12154  H1  TIP3W8896     -12.819 -19.691  18.734  1.00  0.00      WT1  H
+ATOM  12155  H2  TIP3W8896     -13.695 -20.452  19.698  1.00  0.00      WT1  H
+ATOM  12156  OH2 TIP3W8898     -13.217 -18.500  14.663  1.00  0.00      WT1  O
+ATOM  12157  H1  TIP3W8898     -12.539 -18.895  15.184  1.00  0.00      WT1  H
+ATOM  12158  H2  TIP3W8898     -13.972 -18.363  15.315  1.00  0.00      WT1  H
+ATOM  12159  OH2 TIP3W8903      -6.258 -31.256 -17.409  1.00  0.00      WT1  O
+ATOM  12160  H1  TIP3W8903      -5.494 -31.868 -17.316  1.00  0.00      WT1  H
+ATOM  12161  H2  TIP3W8903      -6.990 -31.772 -17.045  1.00  0.00      WT1  H
+ATOM  12162  OH2 TIP3W8905     -14.752 -17.999 -15.667  1.00  0.00      WT1  O
+ATOM  12163  H1  TIP3W8905     -15.481 -17.690 -16.201  1.00  0.00      WT1  H
+ATOM  12164  H2  TIP3W8905     -14.392 -18.693 -16.268  1.00  0.00      WT1  H
+ATOM  12165  OH2 TIP3W8906     -12.675  28.537 -21.931  1.00  0.00      WT1  O
+ATOM  12166  H1  TIP3W8906     -12.650  29.522 -21.975  1.00  0.00      WT1  H
+ATOM  12167  H2  TIP3W8906     -12.038  28.291 -21.227  1.00  0.00      WT1  H
+ATOM  12168  OH2 TIP3W8908     -13.241  -0.447 -17.290  1.00  0.00      WT1  O
+ATOM  12169  H1  TIP3W8908     -13.098  -0.841 -16.361  1.00  0.00      WT1  H
+ATOM  12170  H2  TIP3W8908     -13.687   0.421 -17.154  1.00  0.00      WT1  H
+ATOM  12171  OH2 TIP3W8918     -14.330 -13.287  10.626  1.00  0.00      WT1  O
+ATOM  12172  H1  TIP3W8918     -13.563 -13.728  10.289  1.00  0.00      WT1  H
+ATOM  12173  H2  TIP3W8918     -14.201 -12.381  10.406  1.00  0.00      WT1  H
+ATOM  12174  OH2 TIP3W8919      19.389 -21.125  22.606  1.00  0.00      WT1  O
+ATOM  12175  H1  TIP3W8919      20.271 -21.538  22.463  1.00  0.00      WT1  H
+ATOM  12176  H2  TIP3W8919      18.852 -21.542  21.925  1.00  0.00      WT1  H
+ATOM  12177  OH2 TIP3W8926     -12.367  -6.422 -18.027  1.00  0.00      WT1  O
+ATOM  12178  H1  TIP3W8926     -11.895  -7.125 -18.415  1.00  0.00      WT1  H
+ATOM  12179  H2  TIP3W8926     -12.237  -6.649 -17.063  1.00  0.00      WT1  H
+ATOM  12180  OH2 TIP3W8927     -17.937  -4.593 -14.872  1.00  0.00      WT1  O
+ATOM  12181  H1  TIP3W8927     -17.317  -3.872 -15.187  1.00  0.00      WT1  H
+ATOM  12182  H2  TIP3W8927     -18.814  -4.352 -15.234  1.00  0.00      WT1  H
+ATOM  12183  OH2 TIP3W8928     -16.944 -18.966   4.036  1.00  0.00      WT1  O
+ATOM  12184  H1  TIP3W8928     -16.757 -18.022   4.191  1.00  0.00      WT1  H
+ATOM  12185  H2  TIP3W8928     -16.427 -19.498   4.685  1.00  0.00      WT1  H
+ATOM  12186  OH2 TIP3W8931     -16.919 -20.595  -3.652  1.00  0.00      WT1  O
+ATOM  12187  H1  TIP3W8931     -16.939 -19.664  -3.697  1.00  0.00      WT1  H
+ATOM  12188  H2  TIP3W8931     -16.697 -20.778  -4.576  1.00  0.00      WT1  H
+ATOM  12189  OH2 TIP3W8932      -9.589 -13.831  -7.987  1.00  0.00      WT1  O
+ATOM  12190  H1  TIP3W8932      -9.969 -13.214  -8.701  1.00  0.00      WT1  H
+ATOM  12191  H2  TIP3W8932      -9.004 -13.244  -7.457  1.00  0.00      WT1  H
+ATOM  12192  OH2 TIP3W8935     -21.911 -20.833 -12.242  1.00  0.00      WT1  O
+ATOM  12193  H1  TIP3W8935     -20.989 -20.861 -12.620  1.00  0.00      WT1  H
+ATOM  12194  H2  TIP3W8935     -22.321 -20.257 -12.855  1.00  0.00      WT1  H
+ATOM  12195  OH2 TIP3W8936     -14.892 -11.531  22.446  1.00  0.00      WT1  O
+ATOM  12196  H1  TIP3W8936     -15.792 -11.664  22.103  1.00  0.00      WT1  H
+ATOM  12197  H2  TIP3W8936     -15.011 -10.877  23.158  1.00  0.00      WT1  H
+ATOM  12198  OH2 TIP3W8937     -21.452  -4.821  16.913  1.00  0.00      WT1  O
+ATOM  12199  H1  TIP3W8937     -21.024  -5.503  17.511  1.00  0.00      WT1  H
+ATOM  12200  H2  TIP3W8937     -22.329  -5.184  16.644  1.00  0.00      WT1  H
+ATOM  12201  OH2 TIP3W8938     -22.193 -13.513  21.430  1.00  0.00      WT1  O
+ATOM  12202  H1  TIP3W8938     -22.309 -14.423  21.780  1.00  0.00      WT1  H
+ATOM  12203  H2  TIP3W8938     -21.435 -13.094  21.864  1.00  0.00      WT1  H
+ATOM  12204  OH2 TIP3W8939     -20.606 -16.115   8.843  1.00  0.00      WT1  O
+ATOM  12205  H1  TIP3W8939     -20.142 -16.658   9.509  1.00  0.00      WT1  H
+ATOM  12206  H2  TIP3W8939     -21.091 -15.409   9.370  1.00  0.00      WT1  H
+ATOM  12207  OH2 TIP3W8940     -16.796 -23.175  10.188  1.00  0.00      WT1  O
+ATOM  12208  H1  TIP3W8940     -17.599 -23.775  10.366  1.00  0.00      WT1  H
+ATOM  12209  H2  TIP3W8940     -16.000 -23.608  10.523  1.00  0.00      WT1  H
+ATOM  12210  OH2 TIP3W8949     -13.804 -15.220 -20.832  1.00  0.00      WT1  O
+ATOM  12211  H1  TIP3W8949     -14.582 -15.621 -20.397  1.00  0.00      WT1  H
+ATOM  12212  H2  TIP3W8949     -13.446 -15.985 -21.224  1.00  0.00      WT1  H
+ATOM  12213  OH2 TIP3W8952     -14.993 -22.911   0.422  1.00  0.00      WT1  O
+ATOM  12214  H1  TIP3W8952     -14.490 -22.234   0.919  1.00  0.00      WT1  H
+ATOM  12215  H2  TIP3W8952     -15.618 -22.358  -0.126  1.00  0.00      WT1  H
+ATOM  12216  OH2 TIP3W8954     -16.196  -2.741 -16.023  1.00  0.00      WT1  O
+ATOM  12217  H1  TIP3W8954     -15.797  -2.657 -16.903  1.00  0.00      WT1  H
+ATOM  12218  H2  TIP3W8954     -16.673  -1.935 -15.952  1.00  0.00      WT1  H
+ATOM  12219  OH2 TIP3W8956     -20.473 -25.891  -1.301  1.00  0.00      WT1  O
+ATOM  12220  H1  TIP3W8956     -20.416 -26.831  -1.034  1.00  0.00      WT1  H
+ATOM  12221  H2  TIP3W8956     -20.140 -25.458  -0.487  1.00  0.00      WT1  H
+ATOM  12222  OH2 TIP3W8960     -19.841 -21.161  15.969  1.00  0.00      WT1  O
+ATOM  12223  H1  TIP3W8960     -20.284 -21.770  15.429  1.00  0.00      WT1  H
+ATOM  12224  H2  TIP3W8960     -20.454 -20.991  16.666  1.00  0.00      WT1  H
+ATOM  12225  OH2 TIP3W8961     -10.697 -24.237  11.905  1.00  0.00      WT1  O
+ATOM  12226  H1  TIP3W8961      -9.896 -23.806  11.610  1.00  0.00      WT1  H
+ATOM  12227  H2  TIP3W8961     -11.355 -23.839  11.270  1.00  0.00      WT1  H
+ATOM  12228  OH2 TIP3W8972     -18.786  -1.253  -5.399  1.00  0.00      WT1  O
+ATOM  12229  H1  TIP3W8972     -19.010  -1.031  -6.362  1.00  0.00      WT1  H
+ATOM  12230  H2  TIP3W8972     -18.760  -2.223  -5.371  1.00  0.00      WT1  H
+ATOM  12231  OH2 TIP3W8973     -18.925  -7.093 -17.524  1.00  0.00      WT1  O
+ATOM  12232  H1  TIP3W8973     -18.414  -7.536 -18.198  1.00  0.00      WT1  H
+ATOM  12233  H2  TIP3W8973     -18.538  -7.354 -16.725  1.00  0.00      WT1  H
+ATOM  12234  OH2 TIP3W8976     -13.654  -5.020 -15.185  1.00  0.00      WT1  O
+ATOM  12235  H1  TIP3W8976     -14.377  -5.388 -14.583  1.00  0.00      WT1  H
+ATOM  12236  H2  TIP3W8976     -12.824  -5.512 -14.980  1.00  0.00      WT1  H
+ATOM  12237  OH2 TIP3W8977     -20.003 -16.284 -11.148  1.00  0.00      WT1  O
+ATOM  12238  H1  TIP3W8977     -19.095 -15.899 -11.135  1.00  0.00      WT1  H
+ATOM  12239  H2  TIP3W8977     -20.274 -16.095 -10.307  1.00  0.00      WT1  H
+ATOM  12240  OH2 TIP3W8978      21.094 -10.278  -3.579  1.00  0.00      WT1  O
+ATOM  12241  H1  TIP3W8978      20.555  -9.543  -3.865  1.00  0.00      WT1  H
+ATOM  12242  H2  TIP3W8978      20.701 -10.987  -4.198  1.00  0.00      WT1  H
+ATOM  12243  OH2 TIP3W8988     -20.340 -11.524 -18.199  1.00  0.00      WT1  O
+ATOM  12244  H1  TIP3W8988     -20.975 -12.310 -18.309  1.00  0.00      WT1  H
+ATOM  12245  H2  TIP3W8988     -19.507 -11.934 -17.999  1.00  0.00      WT1  H
+ATOM  12246  OH2 TIP3W8994     -11.452   1.058   4.454  1.00  0.00      WT1  O
+ATOM  12247  H1  TIP3W8994     -12.249   1.482   4.852  1.00  0.00      WT1  H
+ATOM  12248  H2  TIP3W8994     -11.866   0.325   3.969  1.00  0.00      WT1  H
+ATOM  12249  OH2 TIP3W9001      -6.673  -8.065  11.992  1.00  0.00      WT1  O
+ATOM  12250  H1  TIP3W9001      -6.279  -8.893  11.878  1.00  0.00      WT1  H
+ATOM  12251  H2  TIP3W9001      -7.593  -8.206  12.129  1.00  0.00      WT1  H
+ATOM  12252  OH2 TIP3W9013     -16.267  -0.783 -13.088  1.00  0.00      WT1  O
+ATOM  12253  H1  TIP3W9013     -15.499  -0.530 -13.653  1.00  0.00      WT1  H
+ATOM  12254  H2  TIP3W9013     -16.822   0.014 -13.233  1.00  0.00      WT1  H
+ATOM  12255  OH2 TIP3W9015      -2.593  -1.868 -11.660  1.00  0.00      WT1  O
+ATOM  12256  H1  TIP3W9015      -1.956  -1.156 -11.612  1.00  0.00      WT1  H
+ATOM  12257  H2  TIP3W9015      -2.535  -2.204 -10.730  1.00  0.00      WT1  H
+ATOM  12258  OH2 TIP3W9017     -21.537 -12.530   7.969  1.00  0.00      WT1  O
+ATOM  12259  H1  TIP3W9017     -21.724 -12.757   8.883  1.00  0.00      WT1  H
+ATOM  12260  H2  TIP3W9017     -22.166 -13.089   7.447  1.00  0.00      WT1  H
+ATOM  12261  OH2 TIP3W9034      -6.832   1.238 -12.049  1.00  0.00      WT1  O
+ATOM  12262  H1  TIP3W9034      -7.110   0.889 -12.890  1.00  0.00      WT1  H
+ATOM  12263  H2  TIP3W9034      -5.869   1.149 -12.156  1.00  0.00      WT1  H
+ATOM  12264  OH2 TIP3W9035     -20.039   3.440 -12.067  1.00  0.00      WT1  O
+ATOM  12265  H1  TIP3W9035     -19.464   2.829 -12.572  1.00  0.00      WT1  H
+ATOM  12266  H2  TIP3W9035     -20.852   2.915 -11.975  1.00  0.00      WT1  H
+ATOM  12267  OH2 TIP3W9037     -13.239   2.762   6.195  1.00  0.00      WT1  O
+ATOM  12268  H1  TIP3W9037     -13.237   2.103   6.887  1.00  0.00      WT1  H
+ATOM  12269  H2  TIP3W9037     -13.452   3.606   6.688  1.00  0.00      WT1  H
+ATOM  12270  OH2 TIP3W9039      18.965 -21.602 -10.483  1.00  0.00      WT1  O
+ATOM  12271  H1  TIP3W9039      18.615 -20.946  -9.810  1.00  0.00      WT1  H
+ATOM  12272  H2  TIP3W9039      19.608 -22.071  -9.965  1.00  0.00      WT1  H
+ATOM  12273  OH2 TIP3W9044      -6.714  13.201   5.780  1.00  0.00      WT1  O
+ATOM  12274  H1  TIP3W9044      -7.430  12.639   5.633  1.00  0.00      WT1  H
+ATOM  12275  H2  TIP3W9044      -6.798  13.417   6.702  1.00  0.00      WT1  H
+ATOM  12276  OH2 TIP3W9047     -17.870  -4.018 -22.236  1.00  0.00      WT1  O
+ATOM  12277  H1  TIP3W9047     -18.587  -3.669 -21.704  1.00  0.00      WT1  H
+ATOM  12278  H2  TIP3W9047     -18.019  -4.996 -22.185  1.00  0.00      WT1  H
+ATOM  12279  OH2 TIP3W9054     -14.830  -2.280  -9.342  1.00  0.00      WT1  O
+ATOM  12280  H1  TIP3W9054     -14.265  -1.626  -9.905  1.00  0.00      WT1  H
+ATOM  12281  H2  TIP3W9054     -15.722  -2.002  -9.631  1.00  0.00      WT1  H
+ATOM  12282  OH2 TIP3W9055     -19.581  -2.610 -20.167  1.00  0.00      WT1  O
+ATOM  12283  H1  TIP3W9055     -19.756  -3.419 -19.698  1.00  0.00      WT1  H
+ATOM  12284  H2  TIP3W9055     -18.807  -2.217 -19.781  1.00  0.00      WT1  H
+ATOM  12285  OH2 TIP3W9056     -13.132   5.156   1.898  1.00  0.00      WT1  O
+ATOM  12286  H1  TIP3W9056     -13.238   4.191   1.795  1.00  0.00      WT1  H
+ATOM  12287  H2  TIP3W9056     -12.603   5.200   2.737  1.00  0.00      WT1  H
+ATOM  12288  OH2 TIP3W9057      -9.996 -11.790   5.338  1.00  0.00      WT1  O
+ATOM  12289  H1  TIP3W9057     -10.208 -11.913   6.317  1.00  0.00      WT1  H
+ATOM  12290  H2  TIP3W9057     -10.799 -12.134   4.904  1.00  0.00      WT1  H
+ATOM  12291  OH2 TIP3W9058     -17.087   8.216  -5.898  1.00  0.00      WT1  O
+ATOM  12292  H1  TIP3W9058     -16.923   9.210  -6.194  1.00  0.00      WT1  H
+ATOM  12293  H2  TIP3W9058     -16.248   8.051  -5.498  1.00  0.00      WT1  H
+ATOM  12294  OH2 TIP3W9073     -21.666  18.037 -14.272  1.00  0.00      WT1  O
+ATOM  12295  H1  TIP3W9073     -22.356  17.368 -14.434  1.00  0.00      WT1  H
+ATOM  12296  H2  TIP3W9073     -21.974  18.833 -14.698  1.00  0.00      WT1  H
+ATOM  12297  OH2 TIP3W9079     -16.547  11.803 -16.704  1.00  0.00      WT1  O
+ATOM  12298  H1  TIP3W9079     -15.885  11.743 -17.456  1.00  0.00      WT1  H
+ATOM  12299  H2  TIP3W9079     -16.570  10.873 -16.361  1.00  0.00      WT1  H
+ATOM  12300  OH2 TIP3W9080      -8.385  23.140  -1.604  1.00  0.00      WT1  O
+ATOM  12301  H1  TIP3W9080      -8.635  22.530  -0.892  1.00  0.00      WT1  H
+ATOM  12302  H2  TIP3W9080      -8.426  22.562  -2.374  1.00  0.00      WT1  H
+ATOM  12303  OH2 TIP3W9082     -14.430 -14.843 -11.674  1.00  0.00      WT1  O
+ATOM  12304  H1  TIP3W9082     -14.231 -14.062 -12.273  1.00  0.00      WT1  H
+ATOM  12305  H2  TIP3W9082     -14.252 -15.587 -12.320  1.00  0.00      WT1  H
+ATOM  12306  OH2 TIP3W9084     -13.838  -3.239  11.427  1.00  0.00      WT1  O
+ATOM  12307  H1  TIP3W9084     -14.131  -2.777  10.681  1.00  0.00      WT1  H
+ATOM  12308  H2  TIP3W9084     -14.589  -3.815  11.603  1.00  0.00      WT1  H
+ATOM  12309  OH2 TIP3W9085     -19.287  11.365   1.785  1.00  0.00      WT1  O
+ATOM  12310  H1  TIP3W9085     -18.922  11.742   2.592  1.00  0.00      WT1  H
+ATOM  12311  H2  TIP3W9085     -19.857  10.646   2.148  1.00  0.00      WT1  H
+ATOM  12312  OH2 TIP3W9093     -12.594   3.422 -19.897  1.00  0.00      WT1  O
+ATOM  12313  H1  TIP3W9093     -12.599   3.686 -20.856  1.00  0.00      WT1  H
+ATOM  12314  H2  TIP3W9093     -11.656   3.591 -19.714  1.00  0.00      WT1  H
+ATOM  12315  OH2 TIP3W9096     -19.671 -18.210 -19.801  1.00  0.00      WT1  O
+ATOM  12316  H1  TIP3W9096     -20.431 -17.993 -19.278  1.00  0.00      WT1  H
+ATOM  12317  H2  TIP3W9096     -19.867 -19.074 -20.183  1.00  0.00      WT1  H
+ATOM  12318  OH2 TIP3W9097     -19.389  13.716 -13.336  1.00  0.00      WT1  O
+ATOM  12319  H1  TIP3W9097     -20.274  13.943 -13.721  1.00  0.00      WT1  H
+ATOM  12320  H2  TIP3W9097     -19.321  12.784 -13.421  1.00  0.00      WT1  H
+ATOM  12321  OH2 TIP3W9102     -20.230   8.875  11.332  1.00  0.00      WT1  O
+ATOM  12322  H1  TIP3W9102     -19.506   8.211  11.245  1.00  0.00      WT1  H
+ATOM  12323  H2  TIP3W9102     -19.734   9.671  11.448  1.00  0.00      WT1  H
+ATOM  12324  OH2 TIP3W9105     -16.117  11.578   9.740  1.00  0.00      WT1  O
+ATOM  12325  H1  TIP3W9105     -15.420  10.886   9.556  1.00  0.00      WT1  H
+ATOM  12326  H2  TIP3W9105     -16.589  11.246  10.483  1.00  0.00      WT1  H
+ATOM  12327  OH2 TIP3W9106     -14.200  17.357  19.267  1.00  0.00      WT1  O
+ATOM  12328  H1  TIP3W9106     -14.307  17.656  20.147  1.00  0.00      WT1  H
+ATOM  12329  H2  TIP3W9106     -13.951  16.436  19.412  1.00  0.00      WT1  H
+ATOM  12330  OH2 TIP3W9108      -8.019  17.696  22.481  1.00  0.00      WT1  O
+ATOM  12331  H1  TIP3W9108      -8.859  17.656  21.996  1.00  0.00      WT1  H
+ATOM  12332  H2  TIP3W9108      -8.205  18.392  23.198  1.00  0.00      WT1  H
+ATOM  12333  OH2 TIP3W9116     -22.241  14.560 -12.003  1.00  0.00      WT1  O
+ATOM  12334  H1  TIP3W9116     -22.106  13.748 -11.447  1.00  0.00      WT1  H
+ATOM  12335  H2  TIP3W9116     -21.644  15.220 -11.622  1.00  0.00      WT1  H
+ATOM  12336  OH2 TIP3W9124     -21.226  21.049  -4.410  1.00  0.00      WT1  O
+ATOM  12337  H1  TIP3W9124     -21.665  20.336  -3.938  1.00  0.00      WT1  H
+ATOM  12338  H2  TIP3W9124     -21.198  20.679  -5.295  1.00  0.00      WT1  H
+ATOM  12339  OH2 TIP3W9125     -19.918  21.587  -0.459  1.00  0.00      WT1  O
+ATOM  12340  H1  TIP3W9125     -20.086  22.529  -0.648  1.00  0.00      WT1  H
+ATOM  12341  H2  TIP3W9125     -20.785  21.241  -0.745  1.00  0.00      WT1  H
+ATOM  12342  OH2 TIP3W9127      -7.832   5.975   5.359  1.00  0.00      WT1  O
+ATOM  12343  H1  TIP3W9127      -8.147   6.704   4.790  1.00  0.00      WT1  H
+ATOM  12344  H2  TIP3W9127      -8.500   6.041   6.068  1.00  0.00      WT1  H
+ATOM  12345  OH2 TIP3W9128     -14.794  10.098  19.437  1.00  0.00      WT1  O
+ATOM  12346  H1  TIP3W9128     -15.336   9.460  19.974  1.00  0.00      WT1  H
+ATOM  12347  H2  TIP3W9128     -13.939   9.607  19.371  1.00  0.00      WT1  H
+ATOM  12348  OH2 TIP3W9129     -15.875  -4.821  21.016  1.00  0.00      WT1  O
+ATOM  12349  H1  TIP3W9129     -16.417  -5.100  21.835  1.00  0.00      WT1  H
+ATOM  12350  H2  TIP3W9129     -16.515  -4.457  20.429  1.00  0.00      WT1  H
+ATOM  12351  OH2 TIP3W9134     -14.295  -0.346  22.809  1.00  0.00      WT1  O
+ATOM  12352  H1  TIP3W9134     -15.147  -0.328  22.277  1.00  0.00      WT1  H
+ATOM  12353  H2  TIP3W9134     -13.942  -1.278  22.572  1.00  0.00      WT1  H
+ATOM  12354  OH2 TIP3W9136     -14.383  15.154 -11.743  1.00  0.00      WT1  O
+ATOM  12355  H1  TIP3W9136     -14.498  15.030 -10.819  1.00  0.00      WT1  H
+ATOM  12356  H2  TIP3W9136     -13.585  15.716 -11.804  1.00  0.00      WT1  H
+ATOM  12357  OH2 TIP3W9142     -15.888  18.464   9.471  1.00  0.00      WT1  O
+ATOM  12358  H1  TIP3W9142     -16.259  17.959   8.691  1.00  0.00      WT1  H
+ATOM  12359  H2  TIP3W9142     -14.899  18.257   9.315  1.00  0.00      WT1  H
+ATOM  12360  OH2 TIP3W9144     -20.917   8.024  -3.315  1.00  0.00      WT1  O
+ATOM  12361  H1  TIP3W9144     -19.939   8.263  -3.405  1.00  0.00      WT1  H
+ATOM  12362  H2  TIP3W9144     -21.003   7.251  -2.713  1.00  0.00      WT1  H
+ATOM  12363  OH2 TIP3W9157     -17.332  19.650 -17.162  1.00  0.00      WT1  O
+ATOM  12364  H1  TIP3W9157     -18.073  19.274 -16.669  1.00  0.00      WT1  H
+ATOM  12365  H2  TIP3W9157     -17.517  20.606 -17.260  1.00  0.00      WT1  H
+ATOM  12366  OH2 TIP3W9158     -20.130  24.886 -10.955  1.00  0.00      WT1  O
+ATOM  12367  H1  TIP3W9158     -20.200  25.547 -11.677  1.00  0.00      WT1  H
+ATOM  12368  H2  TIP3W9158     -19.726  24.063 -11.302  1.00  0.00      WT1  H
+ATOM  12369  OH2 TIP3W9161     -16.421  14.614 -17.897  1.00  0.00      WT1  O
+ATOM  12370  H1  TIP3W9161     -16.209  14.287 -17.060  1.00  0.00      WT1  H
+ATOM  12371  H2  TIP3W9161     -16.241  13.825 -18.402  1.00  0.00      WT1  H
+ATOM  12372  OH2 TIP3W9162     -20.242  12.057  -7.959  1.00  0.00      WT1  O
+ATOM  12373  H1  TIP3W9162     -20.050  12.191  -7.057  1.00  0.00      WT1  H
+ATOM  12374  H2  TIP3W9162     -20.057  11.083  -8.058  1.00  0.00      WT1  H
+ATOM  12375  OH2 TIP3W9165     -15.199 -32.221   3.730  1.00  0.00      WT1  O
+ATOM  12376  H1  TIP3W9165     -15.584 -31.476   3.239  1.00  0.00      WT1  H
+ATOM  12377  H2  TIP3W9165     -15.640 -32.157   4.649  1.00  0.00      WT1  H
+ATOM  12378  OH2 TIP3W9171     -20.356  25.924  21.170  1.00  0.00      WT1  O
+ATOM  12379  H1  TIP3W9171     -20.094  26.487  20.400  1.00  0.00      WT1  H
+ATOM  12380  H2  TIP3W9171     -19.544  25.642  21.554  1.00  0.00      WT1  H
+ATOM  12381  OH2 TIP3W9174     -12.740  23.416  21.755  1.00  0.00      WT1  O
+ATOM  12382  H1  TIP3W9174     -13.173  24.252  21.923  1.00  0.00      WT1  H
+ATOM  12383  H2  TIP3W9174     -11.868  23.507  22.280  1.00  0.00      WT1  H
+ATOM  12384  OH2 TIP3W9180     -15.264  30.325 -16.774  1.00  0.00      WT1  O
+ATOM  12385  H1  TIP3W9180     -14.720  30.644 -17.480  1.00  0.00      WT1  H
+ATOM  12386  H2  TIP3W9180     -16.118  30.673 -17.017  1.00  0.00      WT1  H
+ATOM  12387  OH2 TIP3W9181     -12.892  15.767 -15.862  1.00  0.00      WT1  O
+ATOM  12388  H1  TIP3W9181     -12.022  15.469 -16.179  1.00  0.00      WT1  H
+ATOM  12389  H2  TIP3W9181     -13.114  15.108 -15.084  1.00  0.00      WT1  H
+ATOM  12390  OH2 TIP3W9182     -20.074  24.160  -1.101  1.00  0.00      WT1  O
+ATOM  12391  H1  TIP3W9182     -20.613  24.921  -1.375  1.00  0.00      WT1  H
+ATOM  12392  H2  TIP3W9182     -19.445  24.532  -0.460  1.00  0.00      WT1  H
+ATOM  12393  OH2 TIP3W9183     -21.579  16.635  -8.086  1.00  0.00      WT1  O
+ATOM  12394  H1  TIP3W9183     -22.171  17.326  -8.474  1.00  0.00      WT1  H
+ATOM  12395  H2  TIP3W9183     -21.127  16.344  -8.887  1.00  0.00      WT1  H
+ATOM  12396  OH2 TIP3W9184     -19.925  17.834  -4.510  1.00  0.00      WT1  O
+ATOM  12397  H1  TIP3W9184     -20.238  18.314  -5.302  1.00  0.00      WT1  H
+ATOM  12398  H2  TIP3W9184     -18.946  17.721  -4.786  1.00  0.00      WT1  H
+ATOM  12399  OH2 TIP3W9185     -12.357  24.809 -19.688  1.00  0.00      WT1  O
+ATOM  12400  H1  TIP3W9185     -12.949  24.097 -19.378  1.00  0.00      WT1  H
+ATOM  12401  H2  TIP3W9185     -12.784  25.204 -20.438  1.00  0.00      WT1  H
+ATOM  12402  OH2 TIP3W9186     -11.881  21.547  -2.582  1.00  0.00      WT1  O
+ATOM  12403  H1  TIP3W9186     -12.619  22.110  -2.238  1.00  0.00      WT1  H
+ATOM  12404  H2  TIP3W9186     -12.110  21.564  -3.525  1.00  0.00      WT1  H
+ATOM  12405  OH2 TIP3W9187      -8.670  27.849   3.769  1.00  0.00      WT1  O
+ATOM  12406  H1  TIP3W9187      -7.844  27.590   4.121  1.00  0.00      WT1  H
+ATOM  12407  H2  TIP3W9187      -8.682  28.779   3.918  1.00  0.00      WT1  H
+ATOM  12408  OH2 TIP3W9188     -19.981  10.960  13.818  1.00  0.00      WT1  O
+ATOM  12409  H1  TIP3W9188     -19.963  11.721  14.438  1.00  0.00      WT1  H
+ATOM  12410  H2  TIP3W9188     -20.937  10.825  13.594  1.00  0.00      WT1  H
+ATOM  12411  OH2 TIP3W9189     -16.592  13.299   7.698  1.00  0.00      WT1  O
+ATOM  12412  H1  TIP3W9189     -17.333  13.579   8.257  1.00  0.00      WT1  H
+ATOM  12413  H2  TIP3W9189     -16.149  12.710   8.314  1.00  0.00      WT1  H
+ATOM  12414  OH2 TIP3W9196     -13.991  13.692  16.172  1.00  0.00      WT1  O
+ATOM  12415  H1  TIP3W9196     -14.746  13.089  15.891  1.00  0.00      WT1  H
+ATOM  12416  H2  TIP3W9196     -14.390  14.575  16.262  1.00  0.00      WT1  H
+ATOM  12417  OH2 TIP3W9198     -18.325  17.838 -19.466  1.00  0.00      WT1  O
+ATOM  12418  H1  TIP3W9198     -18.133  18.709 -19.116  1.00  0.00      WT1  H
+ATOM  12419  H2  TIP3W9198     -18.061  17.205 -18.846  1.00  0.00      WT1  H
+ATOM  12420  OH2 TIP3W9206     -15.275  22.725   8.776  1.00  0.00      WT1  O
+ATOM  12421  H1  TIP3W9206     -15.206  22.002   8.123  1.00  0.00      WT1  H
+ATOM  12422  H2  TIP3W9206     -15.064  23.504   8.169  1.00  0.00      WT1  H
+ATOM  12423  OH2 TIP3W9211     -18.091  20.214   8.493  1.00  0.00      WT1  O
+ATOM  12424  H1  TIP3W9211     -17.262  20.441   8.048  1.00  0.00      WT1  H
+ATOM  12425  H2  TIP3W9211     -17.874  20.221   9.391  1.00  0.00      WT1  H
+ATOM  12426  OH2 TIP3W9212     -17.730 -30.724  14.305  1.00  0.00      WT1  O
+ATOM  12427  H1  TIP3W9212     -17.075 -30.635  13.644  1.00  0.00      WT1  H
+ATOM  12428  H2  TIP3W9212     -17.236 -31.225  15.008  1.00  0.00      WT1  H
+ATOM  12429  OH2 TIP3W9213     -16.157  19.761  18.675  1.00  0.00      WT1  O
+ATOM  12430  H1  TIP3W9213     -15.614  19.049  19.051  1.00  0.00      WT1  H
+ATOM  12431  H2  TIP3W9213     -16.292  20.397  19.389  1.00  0.00      WT1  H
+ATOM  12432  OH2 TIP3W9222      -3.001  30.391 -15.249  1.00  0.00      WT1  O
+ATOM  12433  H1  TIP3W9222      -3.323  29.572 -14.860  1.00  0.00      WT1  H
+ATOM  12434  H2  TIP3W9222      -3.628  31.086 -14.788  1.00  0.00      WT1  H
+ATOM  12435  OH2 TIP3W9223     -20.259  22.878 -21.534  1.00  0.00      WT1  O
+ATOM  12436  H1  TIP3W9223     -19.603  23.533 -21.684  1.00  0.00      WT1  H
+ATOM  12437  H2  TIP3W9223     -21.103  23.316 -21.938  1.00  0.00      WT1  H
+ATOM  12438  OH2 TIP3W9226     -14.008 -31.575 -16.843  1.00  0.00      WT1  O
+ATOM  12439  H1  TIP3W9226     -14.658 -31.877 -17.501  1.00  0.00      WT1  H
+ATOM  12440  H2  TIP3W9226     -14.023 -30.606 -16.859  1.00  0.00      WT1  H
+ATOM  12441  OH2 TIP3W9228     -16.287  25.690  -7.477  1.00  0.00      WT1  O
+ATOM  12442  H1  TIP3W9228     -16.982  26.006  -8.095  1.00  0.00      WT1  H
+ATOM  12443  H2  TIP3W9228     -16.768  24.886  -7.192  1.00  0.00      WT1  H
+ATOM  12444  OH2 TIP3W9229     -16.754  29.896  18.671  1.00  0.00      WT1  O
+ATOM  12445  H1  TIP3W9229     -16.783  30.848  18.884  1.00  0.00      WT1  H
+ATOM  12446  H2  TIP3W9229     -15.782  29.832  18.770  1.00  0.00      WT1  H
+ATOM  12447  OH2 TIP3W9232     -13.981  30.617  19.223  1.00  0.00      WT1  O
+ATOM  12448  H1  TIP3W9232     -14.238  31.107  18.439  1.00  0.00      WT1  H
+ATOM  12449  H2  TIP3W9232     -13.322  31.236  19.625  1.00  0.00      WT1  H
+ATOM  12450  OH2 TIP3W9234     -12.255 -26.445  17.121  1.00  0.00      WT1  O
+ATOM  12451  H1  TIP3W9234     -12.399 -26.784  16.223  1.00  0.00      WT1  H
+ATOM  12452  H2  TIP3W9234     -12.099 -25.461  16.951  1.00  0.00      WT1  H
+ATOM  12453  OH2 TIP3W9235     -12.318   8.253  22.139  1.00  0.00      WT1  O
+ATOM  12454  H1  TIP3W9235     -12.100   8.192  21.209  1.00  0.00      WT1  H
+ATOM  12455  H2  TIP3W9235     -12.762   7.396  22.282  1.00  0.00      WT1  H
+ATOM  12456  OH2 TIP3W9241     -15.299 -22.235  -9.379  1.00  0.00      WT1  O
+ATOM  12457  H1  TIP3W9241     -15.955 -22.934  -9.117  1.00  0.00      WT1  H
+ATOM  12458  H2  TIP3W9241     -14.467 -22.738  -9.342  1.00  0.00      WT1  H
+ATOM  12459  OH2 TIP3W9244     -13.723  26.849 -18.418  1.00  0.00      WT1  O
+ATOM  12460  H1  TIP3W9244     -13.121  26.799 -17.631  1.00  0.00      WT1  H
+ATOM  12461  H2  TIP3W9244     -13.507  26.102 -18.995  1.00  0.00      WT1  H
+ATOM  12462  OH2 TIP3W9250     -19.239 -21.920  -3.380  1.00  0.00      WT1  O
+ATOM  12463  H1  TIP3W9250     -19.794 -21.452  -4.006  1.00  0.00      WT1  H
+ATOM  12464  H2  TIP3W9250     -18.322 -21.768  -3.738  1.00  0.00      WT1  H
+ATOM  12465  OH2 TIP3W9251     -12.151  20.287  12.078  1.00  0.00      WT1  O
+ATOM  12466  H1  TIP3W9251     -12.740  20.366  11.293  1.00  0.00      WT1  H
+ATOM  12467  H2  TIP3W9251     -11.441  19.643  11.734  1.00  0.00      WT1  H
+ATOM  12468  OH2 TIP3W9254     -20.319  23.821   8.123  1.00  0.00      WT1  O
+ATOM  12469  H1  TIP3W9254     -20.411  24.779   7.888  1.00  0.00      WT1  H
+ATOM  12470  H2  TIP3W9254     -20.892  23.803   8.924  1.00  0.00      WT1  H
+ATOM  12471  SOD SOD I   1     -19.294   6.857  -6.317  1.00  0.00      ION NA
+ATOM  12472  SOD SOD I   2       5.621 -30.803  21.458  1.00  0.00      ION NA
+ATOM  12473  SOD SOD I   3     -15.749  20.952   6.731  1.00  0.00      ION NA
+ATOM  12474  SOD SOD I   4      -0.349 -28.939   1.838  1.00  0.00      ION NA
+ATOM  12475  SOD SOD I   5      13.126   0.552  15.639  1.00  0.00      ION NA
+ATOM  12476  SOD SOD I   6      14.895  -3.038   5.677  1.00  0.00      ION NA
+ATOM  12477  SOD SOD I   7      12.906 -21.785  -2.407  1.00  0.00      ION NA
+ATOM  12478  SOD SOD I   8      11.756  17.158   5.944  1.00  0.00      ION NA
+ATOM  12479  SOD SOD I   9     -21.064  -2.719  -8.394  1.00  0.00      ION NA
+ATOM  12480  SOD SOD I  10       0.939  20.449 -12.708  1.00  0.00      ION NA
+ATOM  12481  SOD SOD I  11     -17.071  27.618 -20.984  1.00  0.00      ION NA
+ATOM  12482  CLA CLA I  12       5.424  -8.750  -9.899  1.00  0.00      ION CL
+ATOM  12483  CLA CLA I  13     -14.118  23.592  -1.948  1.00  0.00      ION CL
+ATOM  12484  CLA CLA I  14      14.348   4.735   0.544  1.00  0.00      ION CL
+ATOM  12485  CLA CLA I  15      -1.438 -29.619 -18.458  1.00  0.00      ION CL
+ATOM  12486  CLA CLA I  16      21.671  -2.812  12.396  1.00  0.00      ION CL
+ATOM  12487  CLA CLA I  17     -15.108  11.390 -19.010  1.00  0.00      ION CL
+ATOM  12488  CLA CLA I  18      -6.807  -2.960  21.228  1.00  0.00      ION CL
+ATOM  12489  CLA CLA I  19     -20.855  -0.928  -2.189  1.00  0.00      ION CL
+ATOM  12490  CLA CLA I  20       1.329 -16.204 -18.973  1.00  0.00      ION CL
+ATOM  12491  CLA CLA I  21     -15.599  -7.064   9.609  1.00  0.00      ION CL
+ATOM  12492  CLA CLA I  22       2.211  26.027  12.355  1.00  0.00      ION CL
+ATOM  12493  CLA CLA I  23     -10.576  28.387  19.018  1.00  0.00      ION CL
+ATOM  12494  CLA CLA I  24      21.128 -27.838  -2.463  1.00  0.00      ION CL
+ATOM  12495  CLA CLA I  25       8.248   8.656  21.376  1.00  0.00      ION CL
+ATOM  12496  CLA CLA I  26       5.125   2.526  17.676  1.00  0.00      ION CL
+END

Added: SwiftApps/CMTS/scaling/input_files/h0_solvion.psf
===================================================================
--- SwiftApps/CMTS/scaling/input_files/h0_solvion.psf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/input_files/h0_solvion.psf	2012-09-18 16:10:38 UTC (rev 5930)
@@ -0,0 +1,18281 @@
+PSF CMAP
+
+      10 !NTITLE
+ REMARKS original generated structure x-plor psf file
+ REMARKS 2 patches were applied to the molecule.
+ REMARKS topology h0_autopsf-temp.top 
+ REMARKS topology /Network/Servers/vothfile.uchicago.edu/home/fxv/NoSync/bin/vmd-1.9.1/lib/vmd/plugins/noarch/tcl/solvate1.5/wat.top 
+ REMARKS topology /Network/Servers/vothfile.uchicago.edu/home/fxv/NoSync/bin/vmd-1.9.1/lib/vmd/plugins/noarch/tcl/readcharmmtop1.1/top_all27_prot_lipid_na.inp 
+ REMARKS segment P1 { first NTER; last CTER; auto angles dihedrals }
+ REMARKS segment WT1 { first NONE; last NONE; auto none  }
+ REMARKS segment ION { first NONE; last NONE; auto angles dihedrals }
+ REMARKS patch NTER P1:1  
+ REMARKS patch CTER P1:22  
+
+   12496 !NATOM
+       1 P1   1    MET  N    NH3   -0.300000       14.0070           0
+       2 P1   1    MET  HT1  HC     0.330000        1.0080           0
+       3 P1   1    MET  HT2  HC     0.330000        1.0080           0
+       4 P1   1    MET  HT3  HC     0.330000        1.0080           0
+       5 P1   1    MET  CA   CT1    0.210000       12.0110           0
+       6 P1   1    MET  HA   HB     0.100000        1.0080           0
+       7 P1   1    MET  CB   CT2   -0.180000       12.0110           0
+       8 P1   1    MET  HB1  HA     0.090000        1.0080           0
+       9 P1   1    MET  HB2  HA     0.090000        1.0080           0
+      10 P1   1    MET  CG   CT2   -0.140000       12.0110           0
+      11 P1   1    MET  HG1  HA     0.090000        1.0080           0
+      12 P1   1    MET  HG2  HA     0.090000        1.0080           0
+      13 P1   1    MET  SD   S     -0.090000       32.0600           0
+      14 P1   1    MET  CE   CT3   -0.220000       12.0110           0
+      15 P1   1    MET  HE1  HA     0.090000        1.0080           0
+      16 P1   1    MET  HE2  HA     0.090000        1.0080           0
+      17 P1   1    MET  HE3  HA     0.090000        1.0080           0
+      18 P1   1    MET  C    C      0.510000       12.0110           0
+      19 P1   1    MET  O    O     -0.510000       15.9990           0
+      20 P1   2    SER  N    NH1   -0.470000       14.0070           0
+      21 P1   2    SER  HN   H      0.310000        1.0080           0
+      22 P1   2    SER  CA   CT1    0.070000       12.0110           0
+      23 P1   2    SER  HA   HB     0.090000        1.0080           0
+      24 P1   2    SER  CB   CT2    0.050000       12.0110           0
+      25 P1   2    SER  HB1  HA     0.090000        1.0080           0
+      26 P1   2    SER  HB2  HA     0.090000        1.0080           0
+      27 P1   2    SER  OG   OH1   -0.660000       15.9990           0
+      28 P1   2    SER  HG1  H      0.430000        1.0080           0
+      29 P1   2    SER  C    C      0.510000       12.0110           0
+      30 P1   2    SER  O    O     -0.510000       15.9990           0
+      31 P1   3    VAL  N    NH1   -0.470000       14.0070           0
+      32 P1   3    VAL  HN   H      0.310000        1.0080           0
+      33 P1   3    VAL  CA   CT1    0.070000       12.0110           0
+      34 P1   3    VAL  HA   HB     0.090000        1.0080           0
+      35 P1   3    VAL  CB   CT1   -0.090000       12.0110           0
+      36 P1   3    VAL  HB   HA     0.090000        1.0080           0
+      37 P1   3    VAL  CG1  CT3   -0.270000       12.0110           0
+      38 P1   3    VAL  HG11 HA     0.090000        1.0080           0
+      39 P1   3    VAL  HG12 HA     0.090000        1.0080           0
+      40 P1   3    VAL  HG13 HA     0.090000        1.0080           0
+      41 P1   3    VAL  CG2  CT3   -0.270000       12.0110           0
+      42 P1   3    VAL  HG21 HA     0.090000        1.0080           0
+      43 P1   3    VAL  HG22 HA     0.090000        1.0080           0
+      44 P1   3    VAL  HG23 HA     0.090000        1.0080           0
+      45 P1   3    VAL  C    C      0.510000       12.0110           0
+      46 P1   3    VAL  O    O     -0.510000       15.9990           0
+      47 P1   4    ALA  N    NH1   -0.470000       14.0070           0
+      48 P1   4    ALA  HN   H      0.310000        1.0080           0
+      49 P1   4    ALA  CA   CT1    0.070000       12.0110           0
+      50 P1   4    ALA  HA   HB     0.090000        1.0080           0
+      51 P1   4    ALA  CB   CT3   -0.270000       12.0110           0
+      52 P1   4    ALA  HB1  HA     0.090000        1.0080           0
+      53 P1   4    ALA  HB2  HA     0.090000        1.0080           0
+      54 P1   4    ALA  HB3  HA     0.090000        1.0080           0
+      55 P1   4    ALA  C    C      0.510000       12.0110           0
+      56 P1   4    ALA  O    O     -0.510000       15.9990           0
+      57 P1   5    GLY  N    NH1   -0.470000       14.0070           0
+      58 P1   5    GLY  HN   H      0.310000        1.0080           0
+      59 P1   5    GLY  CA   CT2   -0.020000       12.0110           0
+      60 P1   5    GLY  HA1  HB     0.090000        1.0080           0
+      61 P1   5    GLY  HA2  HB     0.090000        1.0080           0
+      62 P1   5    GLY  C    C      0.510000       12.0110           0
+      63 P1   5    GLY  O    O     -0.510000       15.9990           0
+      64 P1   6    LEU  N    NH1   -0.470000       14.0070           0
+      65 P1   6    LEU  HN   H      0.310000        1.0080           0
+      66 P1   6    LEU  CA   CT1    0.070000       12.0110           0
+      67 P1   6    LEU  HA   HB     0.090000        1.0080           0
+      68 P1   6    LEU  CB   CT2   -0.180000       12.0110           0
+      69 P1   6    LEU  HB1  HA     0.090000        1.0080           0
+      70 P1   6    LEU  HB2  HA     0.090000        1.0080           0
+      71 P1   6    LEU  CG   CT1   -0.090000       12.0110           0
+      72 P1   6    LEU  HG   HA     0.090000        1.0080           0
+      73 P1   6    LEU  CD1  CT3   -0.270000       12.0110           0
+      74 P1   6    LEU  HD11 HA     0.090000        1.0080           0
+      75 P1   6    LEU  HD12 HA     0.090000        1.0080           0
+      76 P1   6    LEU  HD13 HA     0.090000        1.0080           0
+      77 P1   6    LEU  CD2  CT3   -0.270000       12.0110           0
+      78 P1   6    LEU  HD21 HA     0.090000        1.0080           0
+      79 P1   6    LEU  HD22 HA     0.090000        1.0080           0
+      80 P1   6    LEU  HD23 HA     0.090000        1.0080           0
+      81 P1   6    LEU  C    C      0.510000       12.0110           0
+      82 P1   6    LEU  O    O     -0.510000       15.9990           0
+      83 P1   7    LYS  N    NH1   -0.470000       14.0070           0
+      84 P1   7    LYS  HN   H      0.310000        1.0080           0
+      85 P1   7    LYS  CA   CT1    0.070000       12.0110           0
+      86 P1   7    LYS  HA   HB     0.090000        1.0080           0
+      87 P1   7    LYS  CB   CT2   -0.180000       12.0110           0
+      88 P1   7    LYS  HB1  HA     0.090000        1.0080           0
+      89 P1   7    LYS  HB2  HA     0.090000        1.0080           0
+      90 P1   7    LYS  CG   CT2   -0.180000       12.0110           0
+      91 P1   7    LYS  HG1  HA     0.090000        1.0080           0
+      92 P1   7    LYS  HG2  HA     0.090000        1.0080           0
+      93 P1   7    LYS  CD   CT2   -0.180000       12.0110           0
+      94 P1   7    LYS  HD1  HA     0.090000        1.0080           0
+      95 P1   7    LYS  HD2  HA     0.090000        1.0080           0
+      96 P1   7    LYS  CE   CT2    0.210000       12.0110           0
+      97 P1   7    LYS  HE1  HA     0.050000        1.0080           0
+      98 P1   7    LYS  HE2  HA     0.050000        1.0080           0
+      99 P1   7    LYS  NZ   NH3   -0.300000       14.0070           0
+     100 P1   7    LYS  HZ1  HC     0.330000        1.0080           0
+     101 P1   7    LYS  HZ2  HC     0.330000        1.0080           0
+     102 P1   7    LYS  HZ3  HC     0.330000        1.0080           0
+     103 P1   7    LYS  C    C      0.510000       12.0110           0
+     104 P1   7    LYS  O    O     -0.510000       15.9990           0
+     105 P1   8    LYS  N    NH1   -0.470000       14.0070           0
+     106 P1   8    LYS  HN   H      0.310000        1.0080           0
+     107 P1   8    LYS  CA   CT1    0.070000       12.0110           0
+     108 P1   8    LYS  HA   HB     0.090000        1.0080           0
+     109 P1   8    LYS  CB   CT2   -0.180000       12.0110           0
+     110 P1   8    LYS  HB1  HA     0.090000        1.0080           0
+     111 P1   8    LYS  HB2  HA     0.090000        1.0080           0
+     112 P1   8    LYS  CG   CT2   -0.180000       12.0110           0
+     113 P1   8    LYS  HG1  HA     0.090000        1.0080           0
+     114 P1   8    LYS  HG2  HA     0.090000        1.0080           0
+     115 P1   8    LYS  CD   CT2   -0.180000       12.0110           0
+     116 P1   8    LYS  HD1  HA     0.090000        1.0080           0
+     117 P1   8    LYS  HD2  HA     0.090000        1.0080           0
+     118 P1   8    LYS  CE   CT2    0.210000       12.0110           0
+     119 P1   8    LYS  HE1  HA     0.050000        1.0080           0
+     120 P1   8    LYS  HE2  HA     0.050000        1.0080           0
+     121 P1   8    LYS  NZ   NH3   -0.300000       14.0070           0
+     122 P1   8    LYS  HZ1  HC     0.330000        1.0080           0
+     123 P1   8    LYS  HZ2  HC     0.330000        1.0080           0
+     124 P1   8    LYS  HZ3  HC     0.330000        1.0080           0
+     125 P1   8    LYS  C    C      0.510000       12.0110           0
+     126 P1   8    LYS  O    O     -0.510000       15.9990           0
+     127 P1   9    GLN  N    NH1   -0.470000       14.0070           0
+     128 P1   9    GLN  HN   H      0.310000        1.0080           0
+     129 P1   9    GLN  CA   CT1    0.070000       12.0110           0
+     130 P1   9    GLN  HA   HB     0.090000        1.0080           0
+     131 P1   9    GLN  CB   CT2   -0.180000       12.0110           0
+     132 P1   9    GLN  HB1  HA     0.090000        1.0080           0
+     133 P1   9    GLN  HB2  HA     0.090000        1.0080           0
+     134 P1   9    GLN  CG   CT2   -0.180000       12.0110           0
+     135 P1   9    GLN  HG1  HA     0.090000        1.0080           0
+     136 P1   9    GLN  HG2  HA     0.090000        1.0080           0
+     137 P1   9    GLN  CD   CC     0.550000       12.0110           0
+     138 P1   9    GLN  OE1  O     -0.550000       15.9990           0
+     139 P1   9    GLN  NE2  NH2   -0.620000       14.0070           0
+     140 P1   9    GLN  HE21 H      0.320000        1.0080           0
+     141 P1   9    GLN  HE22 H      0.300000        1.0080           0
+     142 P1   9    GLN  C    C      0.510000       12.0110           0
+     143 P1   9    GLN  O    O     -0.510000       15.9990           0
+     144 P1   10   PHE  N    NH1   -0.470000       14.0070           0
+     145 P1   10   PHE  HN   H      0.310000        1.0080           0
+     146 P1   10   PHE  CA   CT1    0.070000       12.0110           0
+     147 P1   10   PHE  HA   HB     0.090000        1.0080           0
+     148 P1   10   PHE  CB   CT2   -0.180000       12.0110           0
+     149 P1   10   PHE  HB1  HA     0.090000        1.0080           0
+     150 P1   10   PHE  HB2  HA     0.090000        1.0080           0
+     151 P1   10   PHE  CG   CA     0.000000       12.0110           0
+     152 P1   10   PHE  CD1  CA    -0.115000       12.0110           0
+     153 P1   10   PHE  HD1  HP     0.115000        1.0080           0
+     154 P1   10   PHE  CE1  CA    -0.115000       12.0110           0
+     155 P1   10   PHE  HE1  HP     0.115000        1.0080           0
+     156 P1   10   PHE  CZ   CA    -0.115000       12.0110           0
+     157 P1   10   PHE  HZ   HP     0.115000        1.0080           0
+     158 P1   10   PHE  CD2  CA    -0.115000       12.0110           0
+     159 P1   10   PHE  HD2  HP     0.115000        1.0080           0
+     160 P1   10   PHE  CE2  CA    -0.115000       12.0110           0
+     161 P1   10   PHE  HE2  HP     0.115000        1.0080           0
+     162 P1   10   PHE  C    C      0.510000       12.0110           0
+     163 P1   10   PHE  O    O     -0.510000       15.9990           0
+     164 P1   11   HSD  N    NH1   -0.470000       14.0070           0
+     165 P1   11   HSD  HN   H      0.310000        1.0080           0
+     166 P1   11   HSD  CA   CT1    0.070000       12.0110           0
+     167 P1   11   HSD  HA   HB     0.090000        1.0080           0
+     168 P1   11   HSD  CB   CT2   -0.090000       12.0110           0
+     169 P1   11   HSD  HB1  HA     0.090000        1.0080           0
+     170 P1   11   HSD  HB2  HA     0.090000        1.0080           0
+     171 P1   11   HSD  ND1  NR1   -0.360000       14.0070           0
+     172 P1   11   HSD  HD1  H      0.320000        1.0080           0
+     173 P1   11   HSD  CG   CPH1  -0.050000       12.0110           0
+     174 P1   11   HSD  CE1  CPH2   0.250000       12.0110           0
+     175 P1   11   HSD  HE1  HR1    0.130000        1.0080           0
+     176 P1   11   HSD  NE2  NR2   -0.700000       14.0070           0
+     177 P1   11   HSD  CD2  CPH1   0.220000       12.0110           0
+     178 P1   11   HSD  HD2  HR3    0.100000        1.0080           0
+     179 P1   11   HSD  C    C      0.510000       12.0110           0
+     180 P1   11   HSD  O    O     -0.510000       15.9990           0
+     181 P1   12   LYS  N    NH1   -0.470000       14.0070           0
+     182 P1   12   LYS  HN   H      0.310000        1.0080           0
+     183 P1   12   LYS  CA   CT1    0.070000       12.0110           0
+     184 P1   12   LYS  HA   HB     0.090000        1.0080           0
+     185 P1   12   LYS  CB   CT2   -0.180000       12.0110           0
+     186 P1   12   LYS  HB1  HA     0.090000        1.0080           0
+     187 P1   12   LYS  HB2  HA     0.090000        1.0080           0
+     188 P1   12   LYS  CG   CT2   -0.180000       12.0110           0
+     189 P1   12   LYS  HG1  HA     0.090000        1.0080           0
+     190 P1   12   LYS  HG2  HA     0.090000        1.0080           0
+     191 P1   12   LYS  CD   CT2   -0.180000       12.0110           0
+     192 P1   12   LYS  HD1  HA     0.090000        1.0080           0
+     193 P1   12   LYS  HD2  HA     0.090000        1.0080           0
+     194 P1   12   LYS  CE   CT2    0.210000       12.0110           0
+     195 P1   12   LYS  HE1  HA     0.050000        1.0080           0
+     196 P1   12   LYS  HE2  HA     0.050000        1.0080           0
+     197 P1   12   LYS  NZ   NH3   -0.300000       14.0070           0
+     198 P1   12   LYS  HZ1  HC     0.330000        1.0080           0
+     199 P1   12   LYS  HZ2  HC     0.330000        1.0080           0
+     200 P1   12   LYS  HZ3  HC     0.330000        1.0080           0
+     201 P1   12   LYS  C    C      0.510000       12.0110           0
+     202 P1   12   LYS  O    O     -0.510000       15.9990           0
+     203 P1   13   ALA  N    NH1   -0.470000       14.0070           0
+     204 P1   13   ALA  HN   H      0.310000        1.0080           0
+     205 P1   13   ALA  CA   CT1    0.070000       12.0110           0
+     206 P1   13   ALA  HA   HB     0.090000        1.0080           0
+     207 P1   13   ALA  CB   CT3   -0.270000       12.0110           0
+     208 P1   13   ALA  HB1  HA     0.090000        1.0080           0
+     209 P1   13   ALA  HB2  HA     0.090000        1.0080           0
+     210 P1   13   ALA  HB3  HA     0.090000        1.0080           0
+     211 P1   13   ALA  C    C      0.510000       12.0110           0
+     212 P1   13   ALA  O    O     -0.510000       15.9990           0
+     213 P1   14   THR  N    NH1   -0.470000       14.0070           0
+     214 P1   14   THR  HN   H      0.310000        1.0080           0
+     215 P1   14   THR  CA   CT1    0.070000       12.0110           0
+     216 P1   14   THR  HA   HB     0.090000        1.0080           0
+     217 P1   14   THR  CB   CT1    0.140000       12.0110           0
+     218 P1   14   THR  HB   HA     0.090000        1.0080           0
+     219 P1   14   THR  OG1  OH1   -0.660000       15.9990           0
+     220 P1   14   THR  HG1  H      0.430000        1.0080           0
+     221 P1   14   THR  CG2  CT3   -0.270000       12.0110           0
+     222 P1   14   THR  HG21 HA     0.090000        1.0080           0
+     223 P1   14   THR  HG22 HA     0.090000        1.0080           0
+     224 P1   14   THR  HG23 HA     0.090000        1.0080           0
+     225 P1   14   THR  C    C      0.510000       12.0110           0
+     226 P1   14   THR  O    O     -0.510000       15.9990           0
+     227 P1   15   GLN  N    NH1   -0.470000       14.0070           0
+     228 P1   15   GLN  HN   H      0.310000        1.0080           0
+     229 P1   15   GLN  CA   CT1    0.070000       12.0110           0
+     230 P1   15   GLN  HA   HB     0.090000        1.0080           0
+     231 P1   15   GLN  CB   CT2   -0.180000       12.0110           0
+     232 P1   15   GLN  HB1  HA     0.090000        1.0080           0
+     233 P1   15   GLN  HB2  HA     0.090000        1.0080           0
+     234 P1   15   GLN  CG   CT2   -0.180000       12.0110           0
+     235 P1   15   GLN  HG1  HA     0.090000        1.0080           0
+     236 P1   15   GLN  HG2  HA     0.090000        1.0080           0
+     237 P1   15   GLN  CD   CC     0.550000       12.0110           0
+     238 P1   15   GLN  OE1  O     -0.550000       15.9990           0
+     239 P1   15   GLN  NE2  NH2   -0.620000       14.0070           0
+     240 P1   15   GLN  HE21 H      0.320000        1.0080           0
+     241 P1   15   GLN  HE22 H      0.300000        1.0080           0
+     242 P1   15   GLN  C    C      0.510000       12.0110           0
+     243 P1   15   GLN  O    O     -0.510000       15.9990           0
+     244 P1   16   LYS  N    NH1   -0.470000       14.0070           0
+     245 P1   16   LYS  HN   H      0.310000        1.0080           0
+     246 P1   16   LYS  CA   CT1    0.070000       12.0110           0
+     247 P1   16   LYS  HA   HB     0.090000        1.0080           0
+     248 P1   16   LYS  CB   CT2   -0.180000       12.0110           0
+     249 P1   16   LYS  HB1  HA     0.090000        1.0080           0
+     250 P1   16   LYS  HB2  HA     0.090000        1.0080           0
+     251 P1   16   LYS  CG   CT2   -0.180000       12.0110           0
+     252 P1   16   LYS  HG1  HA     0.090000        1.0080           0
+     253 P1   16   LYS  HG2  HA     0.090000        1.0080           0
+     254 P1   16   LYS  CD   CT2   -0.180000       12.0110           0
+     255 P1   16   LYS  HD1  HA     0.090000        1.0080           0
+     256 P1   16   LYS  HD2  HA     0.090000        1.0080           0
+     257 P1   16   LYS  CE   CT2    0.210000       12.0110           0
+     258 P1   16   LYS  HE1  HA     0.050000        1.0080           0
+     259 P1   16   LYS  HE2  HA     0.050000        1.0080           0
+     260 P1   16   LYS  NZ   NH3   -0.300000       14.0070           0
+     261 P1   16   LYS  HZ1  HC     0.330000        1.0080           0
+     262 P1   16   LYS  HZ2  HC     0.330000        1.0080           0
+     263 P1   16   LYS  HZ3  HC     0.330000        1.0080           0
+     264 P1   16   LYS  C    C      0.510000       12.0110           0
+     265 P1   16   LYS  O    O     -0.510000       15.9990           0
+     266 P1   17   VAL  N    NH1   -0.470000       14.0070           0
+     267 P1   17   VAL  HN   H      0.310000        1.0080           0
+     268 P1   17   VAL  CA   CT1    0.070000       12.0110           0
+     269 P1   17   VAL  HA   HB     0.090000        1.0080           0
+     270 P1   17   VAL  CB   CT1   -0.090000       12.0110           0
+     271 P1   17   VAL  HB   HA     0.090000        1.0080           0
+     272 P1   17   VAL  CG1  CT3   -0.270000       12.0110           0
+     273 P1   17   VAL  HG11 HA     0.090000        1.0080           0
+     274 P1   17   VAL  HG12 HA     0.090000        1.0080           0
+     275 P1   17   VAL  HG13 HA     0.090000        1.0080           0
+     276 P1   17   VAL  CG2  CT3   -0.270000       12.0110           0
+     277 P1   17   VAL  HG21 HA     0.090000        1.0080           0
+     278 P1   17   VAL  HG22 HA     0.090000        1.0080           0
+     279 P1   17   VAL  HG23 HA     0.090000        1.0080           0
+     280 P1   17   VAL  C    C      0.510000       12.0110           0
+     281 P1   17   VAL  O    O     -0.510000       15.9990           0
+     282 P1   18   SER  N    NH1   -0.470000       14.0070           0
+     283 P1   18   SER  HN   H      0.310000        1.0080           0
+     284 P1   18   SER  CA   CT1    0.070000       12.0110           0
+     285 P1   18   SER  HA   HB     0.090000        1.0080           0
+     286 P1   18   SER  CB   CT2    0.050000       12.0110           0
+     287 P1   18   SER  HB1  HA     0.090000        1.0080           0
+     288 P1   18   SER  HB2  HA     0.090000        1.0080           0
+     289 P1   18   SER  OG   OH1   -0.660000       15.9990           0
+     290 P1   18   SER  HG1  H      0.430000        1.0080           0
+     291 P1   18   SER  C    C      0.510000       12.0110           0
+     292 P1   18   SER  O    O     -0.510000       15.9990           0
+     293 P1   19   GLU  N    NH1   -0.470000       14.0070           0
+     294 P1   19   GLU  HN   H      0.310000        1.0080           0
+     295 P1   19   GLU  CA   CT1    0.070000       12.0110           0
+     296 P1   19   GLU  HA   HB     0.090000        1.0080           0
+     297 P1   19   GLU  CB   CT2   -0.180000       12.0110           0
+     298 P1   19   GLU  HB1  HA     0.090000        1.0080           0
+     299 P1   19   GLU  HB2  HA     0.090000        1.0080           0
+     300 P1   19   GLU  CG   CT2   -0.280000       12.0110           0
+     301 P1   19   GLU  HG1  HA     0.090000        1.0080           0
+     302 P1   19   GLU  HG2  HA     0.090000        1.0080           0
+     303 P1   19   GLU  CD   CC     0.620000       12.0110           0
+     304 P1   19   GLU  OE1  OC    -0.760000       15.9990           0
+     305 P1   19   GLU  OE2  OC    -0.760000       15.9990           0
+     306 P1   19   GLU  C    C      0.510000       12.0110           0
+     307 P1   19   GLU  O    O     -0.510000       15.9990           0
+     308 P1   20   LYS  N    NH1   -0.470000       14.0070           0
+     309 P1   20   LYS  HN   H      0.310000        1.0080           0
+     310 P1   20   LYS  CA   CT1    0.070000       12.0110           0
+     311 P1   20   LYS  HA   HB     0.090000        1.0080           0
+     312 P1   20   LYS  CB   CT2   -0.180000       12.0110           0
+     313 P1   20   LYS  HB1  HA     0.090000        1.0080           0
+     314 P1   20   LYS  HB2  HA     0.090000        1.0080           0
+     315 P1   20   LYS  CG   CT2   -0.180000       12.0110           0
+     316 P1   20   LYS  HG1  HA     0.090000        1.0080           0
+     317 P1   20   LYS  HG2  HA     0.090000        1.0080           0
+     318 P1   20   LYS  CD   CT2   -0.180000       12.0110           0
+     319 P1   20   LYS  HD1  HA     0.090000        1.0080           0
+     320 P1   20   LYS  HD2  HA     0.090000        1.0080           0
+     321 P1   20   LYS  CE   CT2    0.210000       12.0110           0
+     322 P1   20   LYS  HE1  HA     0.050000        1.0080           0
+     323 P1   20   LYS  HE2  HA     0.050000        1.0080           0
+     324 P1   20   LYS  NZ   NH3   -0.300000       14.0070           0
+     325 P1   20   LYS  HZ1  HC     0.330000        1.0080           0
+     326 P1   20   LYS  HZ2  HC     0.330000        1.0080           0
+     327 P1   20   LYS  HZ3  HC     0.330000        1.0080           0
+     328 P1   20   LYS  C    C      0.510000       12.0110           0
+     329 P1   20   LYS  O    O     -0.510000       15.9990           0
+     330 P1   21   VAL  N    NH1   -0.470000       14.0070           0
+     331 P1   21   VAL  HN   H      0.310000        1.0080           0
+     332 P1   21   VAL  CA   CT1    0.070000       12.0110           0
+     333 P1   21   VAL  HA   HB     0.090000        1.0080           0
+     334 P1   21   VAL  CB   CT1   -0.090000       12.0110           0
+     335 P1   21   VAL  HB   HA     0.090000        1.0080           0
+     336 P1   21   VAL  CG1  CT3   -0.270000       12.0110           0
+     337 P1   21   VAL  HG11 HA     0.090000        1.0080           0
+     338 P1   21   VAL  HG12 HA     0.090000        1.0080           0
+     339 P1   21   VAL  HG13 HA     0.090000        1.0080           0
+     340 P1   21   VAL  CG2  CT3   -0.270000       12.0110           0
+     341 P1   21   VAL  HG21 HA     0.090000        1.0080           0
+     342 P1   21   VAL  HG22 HA     0.090000        1.0080           0
+     343 P1   21   VAL  HG23 HA     0.090000        1.0080           0
+     344 P1   21   VAL  C    C      0.510000       12.0110           0
+     345 P1   21   VAL  O    O     -0.510000       15.9990           0
+     346 P1   22   GLY  C    CC     0.340000       12.0110           0
+     347 P1   22   GLY  OT1  OC    -0.670000       15.9990           0
+     348 P1   22   GLY  OT2  OC    -0.670000       15.9990           0
+     349 P1   22   GLY  N    NH1   -0.470000       14.0070           0
+     350 P1   22   GLY  HN   H      0.310000        1.0080           0
+     351 P1   22   GLY  CA   CT2   -0.020000       12.0110           0
+     352 P1   22   GLY  HA1  HB     0.090000        1.0080           0
+     353 P1   22   GLY  HA2  HB     0.090000        1.0080           0
+     354 WT1  2    TIP3 OH2  OT    -0.834000       15.9994           0
+     355 WT1  2    TIP3 H1   HT     0.417000        1.0080           0
+     356 WT1  2    TIP3 H2   HT     0.417000        1.0080           0
+     357 WT1  3    TIP3 OH2  OT    -0.834000       15.9994           0
+     358 WT1  3    TIP3 H1   HT     0.417000        1.0080           0
+     359 WT1  3    TIP3 H2   HT     0.417000        1.0080           0
+     360 WT1  5    TIP3 OH2  OT    -0.834000       15.9994           0
+     361 WT1  5    TIP3 H1   HT     0.417000        1.0080           0
+     362 WT1  5    TIP3 H2   HT     0.417000        1.0080           0
+     363 WT1  7    TIP3 OH2  OT    -0.834000       15.9994           0
+     364 WT1  7    TIP3 H1   HT     0.417000        1.0080           0
+     365 WT1  7    TIP3 H2   HT     0.417000        1.0080           0
+     366 WT1  8    TIP3 OH2  OT    -0.834000       15.9994           0
+     367 WT1  8    TIP3 H1   HT     0.417000        1.0080           0
+     368 WT1  8    TIP3 H2   HT     0.417000        1.0080           0
+     369 WT1  15   TIP3 OH2  OT    -0.834000       15.9994           0
+     370 WT1  15   TIP3 H1   HT     0.417000        1.0080           0
+     371 WT1  15   TIP3 H2   HT     0.417000        1.0080           0
+     372 WT1  21   TIP3 OH2  OT    -0.834000       15.9994           0
+     373 WT1  21   TIP3 H1   HT     0.417000        1.0080           0
+     374 WT1  21   TIP3 H2   HT     0.417000        1.0080           0
+     375 WT1  26   TIP3 OH2  OT    -0.834000       15.9994           0
+     376 WT1  26   TIP3 H1   HT     0.417000        1.0080           0
+     377 WT1  26   TIP3 H2   HT     0.417000        1.0080           0
+     378 WT1  29   TIP3 OH2  OT    -0.834000       15.9994           0
+     379 WT1  29   TIP3 H1   HT     0.417000        1.0080           0
+     380 WT1  29   TIP3 H2   HT     0.417000        1.0080           0
+     381 WT1  30   TIP3 OH2  OT    -0.834000       15.9994           0
+     382 WT1  30   TIP3 H1   HT     0.417000        1.0080           0
+     383 WT1  30   TIP3 H2   HT     0.417000        1.0080           0
+     384 WT1  44   TIP3 OH2  OT    -0.834000       15.9994           0
+     385 WT1  44   TIP3 H1   HT     0.417000        1.0080           0
+     386 WT1  44   TIP3 H2   HT     0.417000        1.0080           0
+     387 WT1  46   TIP3 OH2  OT    -0.834000       15.9994           0
+     388 WT1  46   TIP3 H1   HT     0.417000        1.0080           0
+     389 WT1  46   TIP3 H2   HT     0.417000        1.0080           0
+     390 WT1  47   TIP3 OH2  OT    -0.834000       15.9994           0
+     391 WT1  47   TIP3 H1   HT     0.417000        1.0080           0
+     392 WT1  47   TIP3 H2   HT     0.417000        1.0080           0
+     393 WT1  48   TIP3 OH2  OT    -0.834000       15.9994           0
+     394 WT1  48   TIP3 H1   HT     0.417000        1.0080           0
+     395 WT1  48   TIP3 H2   HT     0.417000        1.0080           0
+     396 WT1  52   TIP3 OH2  OT    -0.834000       15.9994           0
+     397 WT1  52   TIP3 H1   HT     0.417000        1.0080           0
+     398 WT1  52   TIP3 H2   HT     0.417000        1.0080           0
+     399 WT1  53   TIP3 OH2  OT    -0.834000       15.9994           0
+     400 WT1  53   TIP3 H1   HT     0.417000        1.0080           0
+     401 WT1  53   TIP3 H2   HT     0.417000        1.0080           0
+     402 WT1  55   TIP3 OH2  OT    -0.834000       15.9994           0
+     403 WT1  55   TIP3 H1   HT     0.417000        1.0080           0
+     404 WT1  55   TIP3 H2   HT     0.417000        1.0080           0
+     405 WT1  56   TIP3 OH2  OT    -0.834000       15.9994           0
+     406 WT1  56   TIP3 H1   HT     0.417000        1.0080           0
+     407 WT1  56   TIP3 H2   HT     0.417000        1.0080           0
+     408 WT1  64   TIP3 OH2  OT    -0.834000       15.9994           0
+     409 WT1  64   TIP3 H1   HT     0.417000        1.0080           0
+     410 WT1  64   TIP3 H2   HT     0.417000        1.0080           0
+     411 WT1  65   TIP3 OH2  OT    -0.834000       15.9994           0
+     412 WT1  65   TIP3 H1   HT     0.417000        1.0080           0
+     413 WT1  65   TIP3 H2   HT     0.417000        1.0080           0
+     414 WT1  67   TIP3 OH2  OT    -0.834000       15.9994           0
+     415 WT1  67   TIP3 H1   HT     0.417000        1.0080           0
+     416 WT1  67   TIP3 H2   HT     0.417000        1.0080           0
+     417 WT1  68   TIP3 OH2  OT    -0.834000       15.9994           0
+     418 WT1  68   TIP3 H1   HT     0.417000        1.0080           0
+     419 WT1  68   TIP3 H2   HT     0.417000        1.0080           0
+     420 WT1  71   TIP3 OH2  OT    -0.834000       15.9994           0
+     421 WT1  71   TIP3 H1   HT     0.417000        1.0080           0
+     422 WT1  71   TIP3 H2   HT     0.417000        1.0080           0
+     423 WT1  75   TIP3 OH2  OT    -0.834000       15.9994           0
+     424 WT1  75   TIP3 H1   HT     0.417000        1.0080           0
+     425 WT1  75   TIP3 H2   HT     0.417000        1.0080           0
+     426 WT1  76   TIP3 OH2  OT    -0.834000       15.9994           0
+     427 WT1  76   TIP3 H1   HT     0.417000        1.0080           0
+     428 WT1  76   TIP3 H2   HT     0.417000        1.0080           0
+     429 WT1  85   TIP3 OH2  OT    -0.834000       15.9994           0
+     430 WT1  85   TIP3 H1   HT     0.417000        1.0080           0
+     431 WT1  85   TIP3 H2   HT     0.417000        1.0080           0
+     432 WT1  86   TIP3 OH2  OT    -0.834000       15.9994           0
+     433 WT1  86   TIP3 H1   HT     0.417000        1.0080           0
+     434 WT1  86   TIP3 H2   HT     0.417000        1.0080           0
+     435 WT1  87   TIP3 OH2  OT    -0.834000       15.9994           0
+     436 WT1  87   TIP3 H1   HT     0.417000        1.0080           0
+     437 WT1  87   TIP3 H2   HT     0.417000        1.0080           0
+     438 WT1  88   TIP3 OH2  OT    -0.834000       15.9994           0
+     439 WT1  88   TIP3 H1   HT     0.417000        1.0080           0
+     440 WT1  88   TIP3 H2   HT     0.417000        1.0080           0
+     441 WT1  90   TIP3 OH2  OT    -0.834000       15.9994           0
+     442 WT1  90   TIP3 H1   HT     0.417000        1.0080           0
+     443 WT1  90   TIP3 H2   HT     0.417000        1.0080           0
+     444 WT1  94   TIP3 OH2  OT    -0.834000       15.9994           0
+     445 WT1  94   TIP3 H1   HT     0.417000        1.0080           0
+     446 WT1  94   TIP3 H2   HT     0.417000        1.0080           0
+     447 WT1  95   TIP3 OH2  OT    -0.834000       15.9994           0
+     448 WT1  95   TIP3 H1   HT     0.417000        1.0080           0
+     449 WT1  95   TIP3 H2   HT     0.417000        1.0080           0
+     450 WT1  96   TIP3 OH2  OT    -0.834000       15.9994           0
+     451 WT1  96   TIP3 H1   HT     0.417000        1.0080           0
+     452 WT1  96   TIP3 H2   HT     0.417000        1.0080           0
+     453 WT1  97   TIP3 OH2  OT    -0.834000       15.9994           0
+     454 WT1  97   TIP3 H1   HT     0.417000        1.0080           0
+     455 WT1  97   TIP3 H2   HT     0.417000        1.0080           0
+     456 WT1  98   TIP3 OH2  OT    -0.834000       15.9994           0
+     457 WT1  98   TIP3 H1   HT     0.417000        1.0080           0
+     458 WT1  98   TIP3 H2   HT     0.417000        1.0080           0
+     459 WT1  99   TIP3 OH2  OT    -0.834000       15.9994           0
+     460 WT1  99   TIP3 H1   HT     0.417000        1.0080           0
+     461 WT1  99   TIP3 H2   HT     0.417000        1.0080           0
+     462 WT1  108  TIP3 OH2  OT    -0.834000       15.9994           0
+     463 WT1  108  TIP3 H1   HT     0.417000        1.0080           0
+     464 WT1  108  TIP3 H2   HT     0.417000        1.0080           0
+     465 WT1  111  TIP3 OH2  OT    -0.834000       15.9994           0
+     466 WT1  111  TIP3 H1   HT     0.417000        1.0080           0
+     467 WT1  111  TIP3 H2   HT     0.417000        1.0080           0
+     468 WT1  112  TIP3 OH2  OT    -0.834000       15.9994           0
+     469 WT1  112  TIP3 H1   HT     0.417000        1.0080           0
+     470 WT1  112  TIP3 H2   HT     0.417000        1.0080           0
+     471 WT1  113  TIP3 OH2  OT    -0.834000       15.9994           0
+     472 WT1  113  TIP3 H1   HT     0.417000        1.0080           0
+     473 WT1  113  TIP3 H2   HT     0.417000        1.0080           0
+     474 WT1  115  TIP3 OH2  OT    -0.834000       15.9994           0
+     475 WT1  115  TIP3 H1   HT     0.417000        1.0080           0
+     476 WT1  115  TIP3 H2   HT     0.417000        1.0080           0
+     477 WT1  116  TIP3 OH2  OT    -0.834000       15.9994           0
+     478 WT1  116  TIP3 H1   HT     0.417000        1.0080           0
+     479 WT1  116  TIP3 H2   HT     0.417000        1.0080           0
+     480 WT1  123  TIP3 OH2  OT    -0.834000       15.9994           0
+     481 WT1  123  TIP3 H1   HT     0.417000        1.0080           0
+     482 WT1  123  TIP3 H2   HT     0.417000        1.0080           0
+     483 WT1  125  TIP3 OH2  OT    -0.834000       15.9994           0
+     484 WT1  125  TIP3 H1   HT     0.417000        1.0080           0
+     485 WT1  125  TIP3 H2   HT     0.417000        1.0080           0
+     486 WT1  129  TIP3 OH2  OT    -0.834000       15.9994           0
+     487 WT1  129  TIP3 H1   HT     0.417000        1.0080           0
+     488 WT1  129  TIP3 H2   HT     0.417000        1.0080           0
+     489 WT1  130  TIP3 OH2  OT    -0.834000       15.9994           0
+     490 WT1  130  TIP3 H1   HT     0.417000        1.0080           0
+     491 WT1  130  TIP3 H2   HT     0.417000        1.0080           0
+     492 WT1  131  TIP3 OH2  OT    -0.834000       15.9994           0
+     493 WT1  131  TIP3 H1   HT     0.417000        1.0080           0
+     494 WT1  131  TIP3 H2   HT     0.417000        1.0080           0
+     495 WT1  133  TIP3 OH2  OT    -0.834000       15.9994           0
+     496 WT1  133  TIP3 H1   HT     0.417000        1.0080           0
+     497 WT1  133  TIP3 H2   HT     0.417000        1.0080           0
+     498 WT1  134  TIP3 OH2  OT    -0.834000       15.9994           0
+     499 WT1  134  TIP3 H1   HT     0.417000        1.0080           0
+     500 WT1  134  TIP3 H2   HT     0.417000        1.0080           0
+     501 WT1  135  TIP3 OH2  OT    -0.834000       15.9994           0
+     502 WT1  135  TIP3 H1   HT     0.417000        1.0080           0
+     503 WT1  135  TIP3 H2   HT     0.417000        1.0080           0
+     504 WT1  137  TIP3 OH2  OT    -0.834000       15.9994           0
+     505 WT1  137  TIP3 H1   HT     0.417000        1.0080           0
+     506 WT1  137  TIP3 H2   HT     0.417000        1.0080           0
+     507 WT1  145  TIP3 OH2  OT    -0.834000       15.9994           0
+     508 WT1  145  TIP3 H1   HT     0.417000        1.0080           0
+     509 WT1  145  TIP3 H2   HT     0.417000        1.0080           0
+     510 WT1  146  TIP3 OH2  OT    -0.834000       15.9994           0
+     511 WT1  146  TIP3 H1   HT     0.417000        1.0080           0
+     512 WT1  146  TIP3 H2   HT     0.417000        1.0080           0
+     513 WT1  149  TIP3 OH2  OT    -0.834000       15.9994           0
+     514 WT1  149  TIP3 H1   HT     0.417000        1.0080           0
+     515 WT1  149  TIP3 H2   HT     0.417000        1.0080           0
+     516 WT1  150  TIP3 OH2  OT    -0.834000       15.9994           0
+     517 WT1  150  TIP3 H1   HT     0.417000        1.0080           0
+     518 WT1  150  TIP3 H2   HT     0.417000        1.0080           0
+     519 WT1  152  TIP3 OH2  OT    -0.834000       15.9994           0
+     520 WT1  152  TIP3 H1   HT     0.417000        1.0080           0
+     521 WT1  152  TIP3 H2   HT     0.417000        1.0080           0
+     522 WT1  153  TIP3 OH2  OT    -0.834000       15.9994           0
+     523 WT1  153  TIP3 H1   HT     0.417000        1.0080           0
+     524 WT1  153  TIP3 H2   HT     0.417000        1.0080           0
+     525 WT1  155  TIP3 OH2  OT    -0.834000       15.9994           0
+     526 WT1  155  TIP3 H1   HT     0.417000        1.0080           0
+     527 WT1  155  TIP3 H2   HT     0.417000        1.0080           0
+     528 WT1  156  TIP3 OH2  OT    -0.834000       15.9994           0
+     529 WT1  156  TIP3 H1   HT     0.417000        1.0080           0
+     530 WT1  156  TIP3 H2   HT     0.417000        1.0080           0
+     531 WT1  163  TIP3 OH2  OT    -0.834000       15.9994           0
+     532 WT1  163  TIP3 H1   HT     0.417000        1.0080           0
+     533 WT1  163  TIP3 H2   HT     0.417000        1.0080           0
+     534 WT1  167  TIP3 OH2  OT    -0.834000       15.9994           0
+     535 WT1  167  TIP3 H1   HT     0.417000        1.0080           0
+     536 WT1  167  TIP3 H2   HT     0.417000        1.0080           0
+     537 WT1  174  TIP3 OH2  OT    -0.834000       15.9994           0
+     538 WT1  174  TIP3 H1   HT     0.417000        1.0080           0
+     539 WT1  174  TIP3 H2   HT     0.417000        1.0080           0
+     540 WT1  177  TIP3 OH2  OT    -0.834000       15.9994           0
+     541 WT1  177  TIP3 H1   HT     0.417000        1.0080           0
+     542 WT1  177  TIP3 H2   HT     0.417000        1.0080           0
+     543 WT1  178  TIP3 OH2  OT    -0.834000       15.9994           0
+     544 WT1  178  TIP3 H1   HT     0.417000        1.0080           0
+     545 WT1  178  TIP3 H2   HT     0.417000        1.0080           0
+     546 WT1  179  TIP3 OH2  OT    -0.834000       15.9994           0
+     547 WT1  179  TIP3 H1   HT     0.417000        1.0080           0
+     548 WT1  179  TIP3 H2   HT     0.417000        1.0080           0
+     549 WT1  180  TIP3 OH2  OT    -0.834000       15.9994           0
+     550 WT1  180  TIP3 H1   HT     0.417000        1.0080           0
+     551 WT1  180  TIP3 H2   HT     0.417000        1.0080           0
+     552 WT1  190  TIP3 OH2  OT    -0.834000       15.9994           0
+     553 WT1  190  TIP3 H1   HT     0.417000        1.0080           0
+     554 WT1  190  TIP3 H2   HT     0.417000        1.0080           0
+     555 WT1  191  TIP3 OH2  OT    -0.834000       15.9994           0
+     556 WT1  191  TIP3 H1   HT     0.417000        1.0080           0
+     557 WT1  191  TIP3 H2   HT     0.417000        1.0080           0
+     558 WT1  195  TIP3 OH2  OT    -0.834000       15.9994           0
+     559 WT1  195  TIP3 H1   HT     0.417000        1.0080           0
+     560 WT1  195  TIP3 H2   HT     0.417000        1.0080           0
+     561 WT1  196  TIP3 OH2  OT    -0.834000       15.9994           0
+     562 WT1  196  TIP3 H1   HT     0.417000        1.0080           0
+     563 WT1  196  TIP3 H2   HT     0.417000        1.0080           0
+     564 WT1  198  TIP3 OH2  OT    -0.834000       15.9994           0
+     565 WT1  198  TIP3 H1   HT     0.417000        1.0080           0
+     566 WT1  198  TIP3 H2   HT     0.417000        1.0080           0
+     567 WT1  201  TIP3 OH2  OT    -0.834000       15.9994           0
+     568 WT1  201  TIP3 H1   HT     0.417000        1.0080           0
+     569 WT1  201  TIP3 H2   HT     0.417000        1.0080           0
+     570 WT1  202  TIP3 OH2  OT    -0.834000       15.9994           0
+     571 WT1  202  TIP3 H1   HT     0.417000        1.0080           0
+     572 WT1  202  TIP3 H2   HT     0.417000        1.0080           0
+     573 WT1  212  TIP3 OH2  OT    -0.834000       15.9994           0
+     574 WT1  212  TIP3 H1   HT     0.417000        1.0080           0
+     575 WT1  212  TIP3 H2   HT     0.417000        1.0080           0
+     576 WT1  222  TIP3 OH2  OT    -0.834000       15.9994           0
+     577 WT1  222  TIP3 H1   HT     0.417000        1.0080           0
+     578 WT1  222  TIP3 H2   HT     0.417000        1.0080           0
+     579 WT1  224  TIP3 OH2  OT    -0.834000       15.9994           0
+     580 WT1  224  TIP3 H1   HT     0.417000        1.0080           0
+     581 WT1  224  TIP3 H2   HT     0.417000        1.0080           0
+     582 WT1  225  TIP3 OH2  OT    -0.834000       15.9994           0
+     583 WT1  225  TIP3 H1   HT     0.417000        1.0080           0
+     584 WT1  225  TIP3 H2   HT     0.417000        1.0080           0
+     585 WT1  231  TIP3 OH2  OT    -0.834000       15.9994           0
+     586 WT1  231  TIP3 H1   HT     0.417000        1.0080           0
+     587 WT1  231  TIP3 H2   HT     0.417000        1.0080           0
+     588 WT1  237  TIP3 OH2  OT    -0.834000       15.9994           0
+     589 WT1  237  TIP3 H1   HT     0.417000        1.0080           0
+     590 WT1  237  TIP3 H2   HT     0.417000        1.0080           0
+     591 WT1  238  TIP3 OH2  OT    -0.834000       15.9994           0
+     592 WT1  238  TIP3 H1   HT     0.417000        1.0080           0
+     593 WT1  238  TIP3 H2   HT     0.417000        1.0080           0
+     594 WT1  239  TIP3 OH2  OT    -0.834000       15.9994           0
+     595 WT1  239  TIP3 H1   HT     0.417000        1.0080           0
+     596 WT1  239  TIP3 H2   HT     0.417000        1.0080           0
+     597 WT1  242  TIP3 OH2  OT    -0.834000       15.9994           0
+     598 WT1  242  TIP3 H1   HT     0.417000        1.0080           0
+     599 WT1  242  TIP3 H2   HT     0.417000        1.0080           0
+     600 WT1  252  TIP3 OH2  OT    -0.834000       15.9994           0
+     601 WT1  252  TIP3 H1   HT     0.417000        1.0080           0
+     602 WT1  252  TIP3 H2   HT     0.417000        1.0080           0
+     603 WT1  253  TIP3 OH2  OT    -0.834000       15.9994           0
+     604 WT1  253  TIP3 H1   HT     0.417000        1.0080           0
+     605 WT1  253  TIP3 H2   HT     0.417000        1.0080           0
+     606 WT1  255  TIP3 OH2  OT    -0.834000       15.9994           0
+     607 WT1  255  TIP3 H1   HT     0.417000        1.0080           0
+     608 WT1  255  TIP3 H2   HT     0.417000        1.0080           0
+     609 WT1  257  TIP3 OH2  OT    -0.834000       15.9994           0
+     610 WT1  257  TIP3 H1   HT     0.417000        1.0080           0
+     611 WT1  257  TIP3 H2   HT     0.417000        1.0080           0
+     612 WT1  258  TIP3 OH2  OT    -0.834000       15.9994           0
+     613 WT1  258  TIP3 H1   HT     0.417000        1.0080           0
+     614 WT1  258  TIP3 H2   HT     0.417000        1.0080           0
+     615 WT1  259  TIP3 OH2  OT    -0.834000       15.9994           0
+     616 WT1  259  TIP3 H1   HT     0.417000        1.0080           0
+     617 WT1  259  TIP3 H2   HT     0.417000        1.0080           0
+     618 WT1  261  TIP3 OH2  OT    -0.834000       15.9994           0
+     619 WT1  261  TIP3 H1   HT     0.417000        1.0080           0
+     620 WT1  261  TIP3 H2   HT     0.417000        1.0080           0
+     621 WT1  267  TIP3 OH2  OT    -0.834000       15.9994           0
+     622 WT1  267  TIP3 H1   HT     0.417000        1.0080           0
+     623 WT1  267  TIP3 H2   HT     0.417000        1.0080           0
+     624 WT1  281  TIP3 OH2  OT    -0.834000       15.9994           0
+     625 WT1  281  TIP3 H1   HT     0.417000        1.0080           0
+     626 WT1  281  TIP3 H2   HT     0.417000        1.0080           0
+     627 WT1  283  TIP3 OH2  OT    -0.834000       15.9994           0
+     628 WT1  283  TIP3 H1   HT     0.417000        1.0080           0
+     629 WT1  283  TIP3 H2   HT     0.417000        1.0080           0
+     630 WT1  284  TIP3 OH2  OT    -0.834000       15.9994           0
+     631 WT1  284  TIP3 H1   HT     0.417000        1.0080           0
+     632 WT1  284  TIP3 H2   HT     0.417000        1.0080           0
+     633 WT1  285  TIP3 OH2  OT    -0.834000       15.9994           0
+     634 WT1  285  TIP3 H1   HT     0.417000        1.0080           0
+     635 WT1  285  TIP3 H2   HT     0.417000        1.0080           0
+     636 WT1  295  TIP3 OH2  OT    -0.834000       15.9994           0
+     637 WT1  295  TIP3 H1   HT     0.417000        1.0080           0
+     638 WT1  295  TIP3 H2   HT     0.417000        1.0080           0
+     639 WT1  302  TIP3 OH2  OT    -0.834000       15.9994           0
+     640 WT1  302  TIP3 H1   HT     0.417000        1.0080           0
+     641 WT1  302  TIP3 H2   HT     0.417000        1.0080           0
+     642 WT1  303  TIP3 OH2  OT    -0.834000       15.9994           0
+     643 WT1  303  TIP3 H1   HT     0.417000        1.0080           0
+     644 WT1  303  TIP3 H2   HT     0.417000        1.0080           0
+     645 WT1  305  TIP3 OH2  OT    -0.834000       15.9994           0
+     646 WT1  305  TIP3 H1   HT     0.417000        1.0080           0
+     647 WT1  305  TIP3 H2   HT     0.417000        1.0080           0
+     648 WT1  306  TIP3 OH2  OT    -0.834000       15.9994           0
+     649 WT1  306  TIP3 H1   HT     0.417000        1.0080           0
+     650 WT1  306  TIP3 H2   HT     0.417000        1.0080           0
+     651 WT1  307  TIP3 OH2  OT    -0.834000       15.9994           0
+     652 WT1  307  TIP3 H1   HT     0.417000        1.0080           0
+     653 WT1  307  TIP3 H2   HT     0.417000        1.0080           0
+     654 WT1  309  TIP3 OH2  OT    -0.834000       15.9994           0
+     655 WT1  309  TIP3 H1   HT     0.417000        1.0080           0
+     656 WT1  309  TIP3 H2   HT     0.417000        1.0080           0
+     657 WT1  316  TIP3 OH2  OT    -0.834000       15.9994           0
+     658 WT1  316  TIP3 H1   HT     0.417000        1.0080           0
+     659 WT1  316  TIP3 H2   HT     0.417000        1.0080           0
+     660 WT1  317  TIP3 OH2  OT    -0.834000       15.9994           0
+     661 WT1  317  TIP3 H1   HT     0.417000        1.0080           0
+     662 WT1  317  TIP3 H2   HT     0.417000        1.0080           0
+     663 WT1  322  TIP3 OH2  OT    -0.834000       15.9994           0
+     664 WT1  322  TIP3 H1   HT     0.417000        1.0080           0
+     665 WT1  322  TIP3 H2   HT     0.417000        1.0080           0
+     666 WT1  325  TIP3 OH2  OT    -0.834000       15.9994           0
+     667 WT1  325  TIP3 H1   HT     0.417000        1.0080           0
+     668 WT1  325  TIP3 H2   HT     0.417000        1.0080           0
+     669 WT1  326  TIP3 OH2  OT    -0.834000       15.9994           0
+     670 WT1  326  TIP3 H1   HT     0.417000        1.0080           0
+     671 WT1  326  TIP3 H2   HT     0.417000        1.0080           0
+     672 WT1  327  TIP3 OH2  OT    -0.834000       15.9994           0
+     673 WT1  327  TIP3 H1   HT     0.417000        1.0080           0
+     674 WT1  327  TIP3 H2   HT     0.417000        1.0080           0
+     675 WT1  329  TIP3 OH2  OT    -0.834000       15.9994           0
+     676 WT1  329  TIP3 H1   HT     0.417000        1.0080           0
+     677 WT1  329  TIP3 H2   HT     0.417000        1.0080           0
+     678 WT1  332  TIP3 OH2  OT    -0.834000       15.9994           0
+     679 WT1  332  TIP3 H1   HT     0.417000        1.0080           0
+     680 WT1  332  TIP3 H2   HT     0.417000        1.0080           0
+     681 WT1  335  TIP3 OH2  OT    -0.834000       15.9994           0
+     682 WT1  335  TIP3 H1   HT     0.417000        1.0080           0
+     683 WT1  335  TIP3 H2   HT     0.417000        1.0080           0
+     684 WT1  338  TIP3 OH2  OT    -0.834000       15.9994           0
+     685 WT1  338  TIP3 H1   HT     0.417000        1.0080           0
+     686 WT1  338  TIP3 H2   HT     0.417000        1.0080           0
+     687 WT1  344  TIP3 OH2  OT    -0.834000       15.9994           0
+     688 WT1  344  TIP3 H1   HT     0.417000        1.0080           0
+     689 WT1  344  TIP3 H2   HT     0.417000        1.0080           0
+     690 WT1  346  TIP3 OH2  OT    -0.834000       15.9994           0
+     691 WT1  346  TIP3 H1   HT     0.417000        1.0080           0
+     692 WT1  346  TIP3 H2   HT     0.417000        1.0080           0
+     693 WT1  347  TIP3 OH2  OT    -0.834000       15.9994           0
+     694 WT1  347  TIP3 H1   HT     0.417000        1.0080           0
+     695 WT1  347  TIP3 H2   HT     0.417000        1.0080           0
+     696 WT1  349  TIP3 OH2  OT    -0.834000       15.9994           0
+     697 WT1  349  TIP3 H1   HT     0.417000        1.0080           0
+     698 WT1  349  TIP3 H2   HT     0.417000        1.0080           0
+     699 WT1  361  TIP3 OH2  OT    -0.834000       15.9994           0
+     700 WT1  361  TIP3 H1   HT     0.417000        1.0080           0
+     701 WT1  361  TIP3 H2   HT     0.417000        1.0080           0
+     702 WT1  362  TIP3 OH2  OT    -0.834000       15.9994           0
+     703 WT1  362  TIP3 H1   HT     0.417000        1.0080           0
+     704 WT1  362  TIP3 H2   HT     0.417000        1.0080           0
+     705 WT1  364  TIP3 OH2  OT    -0.834000       15.9994           0
+     706 WT1  364  TIP3 H1   HT     0.417000        1.0080           0
+     707 WT1  364  TIP3 H2   HT     0.417000        1.0080           0
+     708 WT1  365  TIP3 OH2  OT    -0.834000       15.9994           0
+     709 WT1  365  TIP3 H1   HT     0.417000        1.0080           0
+     710 WT1  365  TIP3 H2   HT     0.417000        1.0080           0
+     711 WT1  366  TIP3 OH2  OT    -0.834000       15.9994           0
+     712 WT1  366  TIP3 H1   HT     0.417000        1.0080           0
+     713 WT1  366  TIP3 H2   HT     0.417000        1.0080           0
+     714 WT1  367  TIP3 OH2  OT    -0.834000       15.9994           0
+     715 WT1  367  TIP3 H1   HT     0.417000        1.0080           0
+     716 WT1  367  TIP3 H2   HT     0.417000        1.0080           0
+     717 WT1  368  TIP3 OH2  OT    -0.834000       15.9994           0
+     718 WT1  368  TIP3 H1   HT     0.417000        1.0080           0
+     719 WT1  368  TIP3 H2   HT     0.417000        1.0080           0
+     720 WT1  369  TIP3 OH2  OT    -0.834000       15.9994           0
+     721 WT1  369  TIP3 H1   HT     0.417000        1.0080           0
+     722 WT1  369  TIP3 H2   HT     0.417000        1.0080           0
+     723 WT1  371  TIP3 OH2  OT    -0.834000       15.9994           0
+     724 WT1  371  TIP3 H1   HT     0.417000        1.0080           0
+     725 WT1  371  TIP3 H2   HT     0.417000        1.0080           0
+     726 WT1  372  TIP3 OH2  OT    -0.834000       15.9994           0
+     727 WT1  372  TIP3 H1   HT     0.417000        1.0080           0
+     728 WT1  372  TIP3 H2   HT     0.417000        1.0080           0
+     729 WT1  378  TIP3 OH2  OT    -0.834000       15.9994           0
+     730 WT1  378  TIP3 H1   HT     0.417000        1.0080           0
+     731 WT1  378  TIP3 H2   HT     0.417000        1.0080           0
+     732 WT1  384  TIP3 OH2  OT    -0.834000       15.9994           0
+     733 WT1  384  TIP3 H1   HT     0.417000        1.0080           0
+     734 WT1  384  TIP3 H2   HT     0.417000        1.0080           0
+     735 WT1  387  TIP3 OH2  OT    -0.834000       15.9994           0
+     736 WT1  387  TIP3 H1   HT     0.417000        1.0080           0
+     737 WT1  387  TIP3 H2   HT     0.417000        1.0080           0
+     738 WT1  388  TIP3 OH2  OT    -0.834000       15.9994           0
+     739 WT1  388  TIP3 H1   HT     0.417000        1.0080           0
+     740 WT1  388  TIP3 H2   HT     0.417000        1.0080           0
+     741 WT1  389  TIP3 OH2  OT    -0.834000       15.9994           0
+     742 WT1  389  TIP3 H1   HT     0.417000        1.0080           0
+     743 WT1  389  TIP3 H2   HT     0.417000        1.0080           0
+     744 WT1  390  TIP3 OH2  OT    -0.834000       15.9994           0
+     745 WT1  390  TIP3 H1   HT     0.417000        1.0080           0
+     746 WT1  390  TIP3 H2   HT     0.417000        1.0080           0
+     747 WT1  391  TIP3 OH2  OT    -0.834000       15.9994           0
+     748 WT1  391  TIP3 H1   HT     0.417000        1.0080           0
+     749 WT1  391  TIP3 H2   HT     0.417000        1.0080           0
+     750 WT1  393  TIP3 OH2  OT    -0.834000       15.9994           0
+     751 WT1  393  TIP3 H1   HT     0.417000        1.0080           0
+     752 WT1  393  TIP3 H2   HT     0.417000        1.0080           0
+     753 WT1  397  TIP3 OH2  OT    -0.834000       15.9994           0
+     754 WT1  397  TIP3 H1   HT     0.417000        1.0080           0
+     755 WT1  397  TIP3 H2   HT     0.417000        1.0080           0
+     756 WT1  401  TIP3 OH2  OT    -0.834000       15.9994           0
+     757 WT1  401  TIP3 H1   HT     0.417000        1.0080           0
+     758 WT1  401  TIP3 H2   HT     0.417000        1.0080           0
+     759 WT1  403  TIP3 OH2  OT    -0.834000       15.9994           0
+     760 WT1  403  TIP3 H1   HT     0.417000        1.0080           0
+     761 WT1  403  TIP3 H2   HT     0.417000        1.0080           0
+     762 WT1  404  TIP3 OH2  OT    -0.834000       15.9994           0
+     763 WT1  404  TIP3 H1   HT     0.417000        1.0080           0
+     764 WT1  404  TIP3 H2   HT     0.417000        1.0080           0
+     765 WT1  409  TIP3 OH2  OT    -0.834000       15.9994           0
+     766 WT1  409  TIP3 H1   HT     0.417000        1.0080           0
+     767 WT1  409  TIP3 H2   HT     0.417000        1.0080           0
+     768 WT1  411  TIP3 OH2  OT    -0.834000       15.9994           0
+     769 WT1  411  TIP3 H1   HT     0.417000        1.0080           0
+     770 WT1  411  TIP3 H2   HT     0.417000        1.0080           0
+     771 WT1  424  TIP3 OH2  OT    -0.834000       15.9994           0
+     772 WT1  424  TIP3 H1   HT     0.417000        1.0080           0
+     773 WT1  424  TIP3 H2   HT     0.417000        1.0080           0
+     774 WT1  425  TIP3 OH2  OT    -0.834000       15.9994           0
+     775 WT1  425  TIP3 H1   HT     0.417000        1.0080           0
+     776 WT1  425  TIP3 H2   HT     0.417000        1.0080           0
+     777 WT1  427  TIP3 OH2  OT    -0.834000       15.9994           0
+     778 WT1  427  TIP3 H1   HT     0.417000        1.0080           0
+     779 WT1  427  TIP3 H2   HT     0.417000        1.0080           0
+     780 WT1  431  TIP3 OH2  OT    -0.834000       15.9994           0
+     781 WT1  431  TIP3 H1   HT     0.417000        1.0080           0
+     782 WT1  431  TIP3 H2   HT     0.417000        1.0080           0
+     783 WT1  432  TIP3 OH2  OT    -0.834000       15.9994           0
+     784 WT1  432  TIP3 H1   HT     0.417000        1.0080           0
+     785 WT1  432  TIP3 H2   HT     0.417000        1.0080           0
+     786 WT1  433  TIP3 OH2  OT    -0.834000       15.9994           0
+     787 WT1  433  TIP3 H1   HT     0.417000        1.0080           0
+     788 WT1  433  TIP3 H2   HT     0.417000        1.0080           0
+     789 WT1  443  TIP3 OH2  OT    -0.834000       15.9994           0
+     790 WT1  443  TIP3 H1   HT     0.417000        1.0080           0
+     791 WT1  443  TIP3 H2   HT     0.417000        1.0080           0
+     792 WT1  446  TIP3 OH2  OT    -0.834000       15.9994           0
+     793 WT1  446  TIP3 H1   HT     0.417000        1.0080           0
+     794 WT1  446  TIP3 H2   HT     0.417000        1.0080           0
+     795 WT1  448  TIP3 OH2  OT    -0.834000       15.9994           0
+     796 WT1  448  TIP3 H1   HT     0.417000        1.0080           0
+     797 WT1  448  TIP3 H2   HT     0.417000        1.0080           0
+     798 WT1  450  TIP3 OH2  OT    -0.834000       15.9994           0
+     799 WT1  450  TIP3 H1   HT     0.417000        1.0080           0
+     800 WT1  450  TIP3 H2   HT     0.417000        1.0080           0
+     801 WT1  452  TIP3 OH2  OT    -0.834000       15.9994           0
+     802 WT1  452  TIP3 H1   HT     0.417000        1.0080           0
+     803 WT1  452  TIP3 H2   HT     0.417000        1.0080           0
+     804 WT1  460  TIP3 OH2  OT    -0.834000       15.9994           0
+     805 WT1  460  TIP3 H1   HT     0.417000        1.0080           0
+     806 WT1  460  TIP3 H2   HT     0.417000        1.0080           0
+     807 WT1  465  TIP3 OH2  OT    -0.834000       15.9994           0
+     808 WT1  465  TIP3 H1   HT     0.417000        1.0080           0
+     809 WT1  465  TIP3 H2   HT     0.417000        1.0080           0
+     810 WT1  466  TIP3 OH2  OT    -0.834000       15.9994           0
+     811 WT1  466  TIP3 H1   HT     0.417000        1.0080           0
+     812 WT1  466  TIP3 H2   HT     0.417000        1.0080           0
+     813 WT1  468  TIP3 OH2  OT    -0.834000       15.9994           0
+     814 WT1  468  TIP3 H1   HT     0.417000        1.0080           0
+     815 WT1  468  TIP3 H2   HT     0.417000        1.0080           0
+     816 WT1  469  TIP3 OH2  OT    -0.834000       15.9994           0
+     817 WT1  469  TIP3 H1   HT     0.417000        1.0080           0
+     818 WT1  469  TIP3 H2   HT     0.417000        1.0080           0
+     819 WT1  470  TIP3 OH2  OT    -0.834000       15.9994           0
+     820 WT1  470  TIP3 H1   HT     0.417000        1.0080           0
+     821 WT1  470  TIP3 H2   HT     0.417000        1.0080           0
+     822 WT1  472  TIP3 OH2  OT    -0.834000       15.9994           0
+     823 WT1  472  TIP3 H1   HT     0.417000        1.0080           0
+     824 WT1  472  TIP3 H2   HT     0.417000        1.0080           0
+     825 WT1  480  TIP3 OH2  OT    -0.834000       15.9994           0
+     826 WT1  480  TIP3 H1   HT     0.417000        1.0080           0
+     827 WT1  480  TIP3 H2   HT     0.417000        1.0080           0
+     828 WT1  481  TIP3 OH2  OT    -0.834000       15.9994           0
+     829 WT1  481  TIP3 H1   HT     0.417000        1.0080           0
+     830 WT1  481  TIP3 H2   HT     0.417000        1.0080           0
+     831 WT1  483  TIP3 OH2  OT    -0.834000       15.9994           0
+     832 WT1  483  TIP3 H1   HT     0.417000        1.0080           0
+     833 WT1  483  TIP3 H2   HT     0.417000        1.0080           0
+     834 WT1  484  TIP3 OH2  OT    -0.834000       15.9994           0
+     835 WT1  484  TIP3 H1   HT     0.417000        1.0080           0
+     836 WT1  484  TIP3 H2   HT     0.417000        1.0080           0
+     837 WT1  485  TIP3 OH2  OT    -0.834000       15.9994           0
+     838 WT1  485  TIP3 H1   HT     0.417000        1.0080           0
+     839 WT1  485  TIP3 H2   HT     0.417000        1.0080           0
+     840 WT1  486  TIP3 OH2  OT    -0.834000       15.9994           0
+     841 WT1  486  TIP3 H1   HT     0.417000        1.0080           0
+     842 WT1  486  TIP3 H2   HT     0.417000        1.0080           0
+     843 WT1  489  TIP3 OH2  OT    -0.834000       15.9994           0
+     844 WT1  489  TIP3 H1   HT     0.417000        1.0080           0
+     845 WT1  489  TIP3 H2   HT     0.417000        1.0080           0
+     846 WT1  490  TIP3 OH2  OT    -0.834000       15.9994           0
+     847 WT1  490  TIP3 H1   HT     0.417000        1.0080           0
+     848 WT1  490  TIP3 H2   HT     0.417000        1.0080           0
+     849 WT1  491  TIP3 OH2  OT    -0.834000       15.9994           0
+     850 WT1  491  TIP3 H1   HT     0.417000        1.0080           0
+     851 WT1  491  TIP3 H2   HT     0.417000        1.0080           0
+     852 WT1  494  TIP3 OH2  OT    -0.834000       15.9994           0
+     853 WT1  494  TIP3 H1   HT     0.417000        1.0080           0
+     854 WT1  494  TIP3 H2   HT     0.417000        1.0080           0
+     855 WT1  495  TIP3 OH2  OT    -0.834000       15.9994           0
+     856 WT1  495  TIP3 H1   HT     0.417000        1.0080           0
+     857 WT1  495  TIP3 H2   HT     0.417000        1.0080           0
+     858 WT1  496  TIP3 OH2  OT    -0.834000       15.9994           0
+     859 WT1  496  TIP3 H1   HT     0.417000        1.0080           0
+     860 WT1  496  TIP3 H2   HT     0.417000        1.0080           0
+     861 WT1  498  TIP3 OH2  OT    -0.834000       15.9994           0
+     862 WT1  498  TIP3 H1   HT     0.417000        1.0080           0
+     863 WT1  498  TIP3 H2   HT     0.417000        1.0080           0
+     864 WT1  503  TIP3 OH2  OT    -0.834000       15.9994           0
+     865 WT1  503  TIP3 H1   HT     0.417000        1.0080           0
+     866 WT1  503  TIP3 H2   HT     0.417000        1.0080           0
+     867 WT1  506  TIP3 OH2  OT    -0.834000       15.9994           0
+     868 WT1  506  TIP3 H1   HT     0.417000        1.0080           0
+     869 WT1  506  TIP3 H2   HT     0.417000        1.0080           0
+     870 WT1  507  TIP3 OH2  OT    -0.834000       15.9994           0
+     871 WT1  507  TIP3 H1   HT     0.417000        1.0080           0
+     872 WT1  507  TIP3 H2   HT     0.417000        1.0080           0
+     873 WT1  508  TIP3 OH2  OT    -0.834000       15.9994           0
+     874 WT1  508  TIP3 H1   HT     0.417000        1.0080           0
+     875 WT1  508  TIP3 H2   HT     0.417000        1.0080           0
+     876 WT1  509  TIP3 OH2  OT    -0.834000       15.9994           0
+     877 WT1  509  TIP3 H1   HT     0.417000        1.0080           0
+     878 WT1  509  TIP3 H2   HT     0.417000        1.0080           0
+     879 WT1  511  TIP3 OH2  OT    -0.834000       15.9994           0
+     880 WT1  511  TIP3 H1   HT     0.417000        1.0080           0
+     881 WT1  511  TIP3 H2   HT     0.417000        1.0080           0
+     882 WT1  512  TIP3 OH2  OT    -0.834000       15.9994           0
+     883 WT1  512  TIP3 H1   HT     0.417000        1.0080           0
+     884 WT1  512  TIP3 H2   HT     0.417000        1.0080           0
+     885 WT1  514  TIP3 OH2  OT    -0.834000       15.9994           0
+     886 WT1  514  TIP3 H1   HT     0.417000        1.0080           0
+     887 WT1  514  TIP3 H2   HT     0.417000        1.0080           0
+     888 WT1  515  TIP3 OH2  OT    -0.834000       15.9994           0
+     889 WT1  515  TIP3 H1   HT     0.417000        1.0080           0
+     890 WT1  515  TIP3 H2   HT     0.417000        1.0080           0
+     891 WT1  516  TIP3 OH2  OT    -0.834000       15.9994           0
+     892 WT1  516  TIP3 H1   HT     0.417000        1.0080           0
+     893 WT1  516  TIP3 H2   HT     0.417000        1.0080           0
+     894 WT1  517  TIP3 OH2  OT    -0.834000       15.9994           0
+     895 WT1  517  TIP3 H1   HT     0.417000        1.0080           0
+     896 WT1  517  TIP3 H2   HT     0.417000        1.0080           0
+     897 WT1  528  TIP3 OH2  OT    -0.834000       15.9994           0
+     898 WT1  528  TIP3 H1   HT     0.417000        1.0080           0
+     899 WT1  528  TIP3 H2   HT     0.417000        1.0080           0
+     900 WT1  529  TIP3 OH2  OT    -0.834000       15.9994           0
+     901 WT1  529  TIP3 H1   HT     0.417000        1.0080           0
+     902 WT1  529  TIP3 H2   HT     0.417000        1.0080           0
+     903 WT1  533  TIP3 OH2  OT    -0.834000       15.9994           0
+     904 WT1  533  TIP3 H1   HT     0.417000        1.0080           0
+     905 WT1  533  TIP3 H2   HT     0.417000        1.0080           0
+     906 WT1  534  TIP3 OH2  OT    -0.834000       15.9994           0
+     907 WT1  534  TIP3 H1   HT     0.417000        1.0080           0
+     908 WT1  534  TIP3 H2   HT     0.417000        1.0080           0
+     909 WT1  535  TIP3 OH2  OT    -0.834000       15.9994           0
+     910 WT1  535  TIP3 H1   HT     0.417000        1.0080           0
+     911 WT1  535  TIP3 H2   HT     0.417000        1.0080           0
+     912 WT1  538  TIP3 OH2  OT    -0.834000       15.9994           0
+     913 WT1  538  TIP3 H1   HT     0.417000        1.0080           0
+     914 WT1  538  TIP3 H2   HT     0.417000        1.0080           0
+     915 WT1  540  TIP3 OH2  OT    -0.834000       15.9994           0
+     916 WT1  540  TIP3 H1   HT     0.417000        1.0080           0
+     917 WT1  540  TIP3 H2   HT     0.417000        1.0080           0
+     918 WT1  543  TIP3 OH2  OT    -0.834000       15.9994           0
+     919 WT1  543  TIP3 H1   HT     0.417000        1.0080           0
+     920 WT1  543  TIP3 H2   HT     0.417000        1.0080           0
+     921 WT1  549  TIP3 OH2  OT    -0.834000       15.9994           0
+     922 WT1  549  TIP3 H1   HT     0.417000        1.0080           0
+     923 WT1  549  TIP3 H2   HT     0.417000        1.0080           0
+     924 WT1  550  TIP3 OH2  OT    -0.834000       15.9994           0
+     925 WT1  550  TIP3 H1   HT     0.417000        1.0080           0
+     926 WT1  550  TIP3 H2   HT     0.417000        1.0080           0
+     927 WT1  551  TIP3 OH2  OT    -0.834000       15.9994           0
+     928 WT1  551  TIP3 H1   HT     0.417000        1.0080           0
+     929 WT1  551  TIP3 H2   HT     0.417000        1.0080           0
+     930 WT1  552  TIP3 OH2  OT    -0.834000       15.9994           0
+     931 WT1  552  TIP3 H1   HT     0.417000        1.0080           0
+     932 WT1  552  TIP3 H2   HT     0.417000        1.0080           0
+     933 WT1  553  TIP3 OH2  OT    -0.834000       15.9994           0
+     934 WT1  553  TIP3 H1   HT     0.417000        1.0080           0
+     935 WT1  553  TIP3 H2   HT     0.417000        1.0080           0
+     936 WT1  554  TIP3 OH2  OT    -0.834000       15.9994           0
+     937 WT1  554  TIP3 H1   HT     0.417000        1.0080           0
+     938 WT1  554  TIP3 H2   HT     0.417000        1.0080           0
+     939 WT1  555  TIP3 OH2  OT    -0.834000       15.9994           0
+     940 WT1  555  TIP3 H1   HT     0.417000        1.0080           0
+     941 WT1  555  TIP3 H2   HT     0.417000        1.0080           0
+     942 WT1  556  TIP3 OH2  OT    -0.834000       15.9994           0
+     943 WT1  556  TIP3 H1   HT     0.417000        1.0080           0
+     944 WT1  556  TIP3 H2   HT     0.417000        1.0080           0
+     945 WT1  558  TIP3 OH2  OT    -0.834000       15.9994           0
+     946 WT1  558  TIP3 H1   HT     0.417000        1.0080           0
+     947 WT1  558  TIP3 H2   HT     0.417000        1.0080           0
+     948 WT1  562  TIP3 OH2  OT    -0.834000       15.9994           0
+     949 WT1  562  TIP3 H1   HT     0.417000        1.0080           0
+     950 WT1  562  TIP3 H2   HT     0.417000        1.0080           0
+     951 WT1  568  TIP3 OH2  OT    -0.834000       15.9994           0
+     952 WT1  568  TIP3 H1   HT     0.417000        1.0080           0
+     953 WT1  568  TIP3 H2   HT     0.417000        1.0080           0
+     954 WT1  570  TIP3 OH2  OT    -0.834000       15.9994           0
+     955 WT1  570  TIP3 H1   HT     0.417000        1.0080           0
+     956 WT1  570  TIP3 H2   HT     0.417000        1.0080           0
+     957 WT1  573  TIP3 OH2  OT    -0.834000       15.9994           0
+     958 WT1  573  TIP3 H1   HT     0.417000        1.0080           0
+     959 WT1  573  TIP3 H2   HT     0.417000        1.0080           0
+     960 WT1  575  TIP3 OH2  OT    -0.834000       15.9994           0
+     961 WT1  575  TIP3 H1   HT     0.417000        1.0080           0
+     962 WT1  575  TIP3 H2   HT     0.417000        1.0080           0
+     963 WT1  576  TIP3 OH2  OT    -0.834000       15.9994           0
+     964 WT1  576  TIP3 H1   HT     0.417000        1.0080           0
+     965 WT1  576  TIP3 H2   HT     0.417000        1.0080           0
+     966 WT1  578  TIP3 OH2  OT    -0.834000       15.9994           0
+     967 WT1  578  TIP3 H1   HT     0.417000        1.0080           0
+     968 WT1  578  TIP3 H2   HT     0.417000        1.0080           0
+     969 WT1  579  TIP3 OH2  OT    -0.834000       15.9994           0
+     970 WT1  579  TIP3 H1   HT     0.417000        1.0080           0
+     971 WT1  579  TIP3 H2   HT     0.417000        1.0080           0
+     972 WT1  580  TIP3 OH2  OT    -0.834000       15.9994           0
+     973 WT1  580  TIP3 H1   HT     0.417000        1.0080           0
+     974 WT1  580  TIP3 H2   HT     0.417000        1.0080           0
+     975 WT1  584  TIP3 OH2  OT    -0.834000       15.9994           0
+     976 WT1  584  TIP3 H1   HT     0.417000        1.0080           0
+     977 WT1  584  TIP3 H2   HT     0.417000        1.0080           0
+     978 WT1  588  TIP3 OH2  OT    -0.834000       15.9994           0
+     979 WT1  588  TIP3 H1   HT     0.417000        1.0080           0
+     980 WT1  588  TIP3 H2   HT     0.417000        1.0080           0
+     981 WT1  591  TIP3 OH2  OT    -0.834000       15.9994           0
+     982 WT1  591  TIP3 H1   HT     0.417000        1.0080           0
+     983 WT1  591  TIP3 H2   HT     0.417000        1.0080           0
+     984 WT1  592  TIP3 OH2  OT    -0.834000       15.9994           0
+     985 WT1  592  TIP3 H1   HT     0.417000        1.0080           0
+     986 WT1  592  TIP3 H2   HT     0.417000        1.0080           0
+     987 WT1  593  TIP3 OH2  OT    -0.834000       15.9994           0
+     988 WT1  593  TIP3 H1   HT     0.417000        1.0080           0
+     989 WT1  593  TIP3 H2   HT     0.417000        1.0080           0
+     990 WT1  594  TIP3 OH2  OT    -0.834000       15.9994           0
+     991 WT1  594  TIP3 H1   HT     0.417000        1.0080           0
+     992 WT1  594  TIP3 H2   HT     0.417000        1.0080           0
+     993 WT1  595  TIP3 OH2  OT    -0.834000       15.9994           0
+     994 WT1  595  TIP3 H1   HT     0.417000        1.0080           0
+     995 WT1  595  TIP3 H2   HT     0.417000        1.0080           0
+     996 WT1  598  TIP3 OH2  OT    -0.834000       15.9994           0
+     997 WT1  598  TIP3 H1   HT     0.417000        1.0080           0
+     998 WT1  598  TIP3 H2   HT     0.417000        1.0080           0
+     999 WT1  599  TIP3 OH2  OT    -0.834000       15.9994           0
+    1000 WT1  599  TIP3 H1   HT     0.417000        1.0080           0
+    1001 WT1  599  TIP3 H2   HT     0.417000        1.0080           0
+    1002 WT1  600  TIP3 OH2  OT    -0.834000       15.9994           0
+    1003 WT1  600  TIP3 H1   HT     0.417000        1.0080           0
+    1004 WT1  600  TIP3 H2   HT     0.417000        1.0080           0
+    1005 WT1  601  TIP3 OH2  OT    -0.834000       15.9994           0
+    1006 WT1  601  TIP3 H1   HT     0.417000        1.0080           0
+    1007 WT1  601  TIP3 H2   HT     0.417000        1.0080           0
+    1008 WT1  602  TIP3 OH2  OT    -0.834000       15.9994           0
+    1009 WT1  602  TIP3 H1   HT     0.417000        1.0080           0
+    1010 WT1  602  TIP3 H2   HT     0.417000        1.0080           0
+    1011 WT1  611  TIP3 OH2  OT    -0.834000       15.9994           0
+    1012 WT1  611  TIP3 H1   HT     0.417000        1.0080           0
+    1013 WT1  611  TIP3 H2   HT     0.417000        1.0080           0
+    1014 WT1  612  TIP3 OH2  OT    -0.834000       15.9994           0
+    1015 WT1  612  TIP3 H1   HT     0.417000        1.0080           0
+    1016 WT1  612  TIP3 H2   HT     0.417000        1.0080           0
+    1017 WT1  613  TIP3 OH2  OT    -0.834000       15.9994           0
+    1018 WT1  613  TIP3 H1   HT     0.417000        1.0080           0
+    1019 WT1  613  TIP3 H2   HT     0.417000        1.0080           0
+    1020 WT1  615  TIP3 OH2  OT    -0.834000       15.9994           0
+    1021 WT1  615  TIP3 H1   HT     0.417000        1.0080           0
+    1022 WT1  615  TIP3 H2   HT     0.417000        1.0080           0
+    1023 WT1  616  TIP3 OH2  OT    -0.834000       15.9994           0
+    1024 WT1  616  TIP3 H1   HT     0.417000        1.0080           0
+    1025 WT1  616  TIP3 H2   HT     0.417000        1.0080           0
+    1026 WT1  618  TIP3 OH2  OT    -0.834000       15.9994           0
+    1027 WT1  618  TIP3 H1   HT     0.417000        1.0080           0
+    1028 WT1  618  TIP3 H2   HT     0.417000        1.0080           0
+    1029 WT1  619  TIP3 OH2  OT    -0.834000       15.9994           0
+    1030 WT1  619  TIP3 H1   HT     0.417000        1.0080           0
+    1031 WT1  619  TIP3 H2   HT     0.417000        1.0080           0
+    1032 WT1  623  TIP3 OH2  OT    -0.834000       15.9994           0
+    1033 WT1  623  TIP3 H1   HT     0.417000        1.0080           0
+    1034 WT1  623  TIP3 H2   HT     0.417000        1.0080           0
+    1035 WT1  624  TIP3 OH2  OT    -0.834000       15.9994           0
+    1036 WT1  624  TIP3 H1   HT     0.417000        1.0080           0
+    1037 WT1  624  TIP3 H2   HT     0.417000        1.0080           0
+    1038 WT1  626  TIP3 OH2  OT    -0.834000       15.9994           0
+    1039 WT1  626  TIP3 H1   HT     0.417000        1.0080           0
+    1040 WT1  626  TIP3 H2   HT     0.417000        1.0080           0
+    1041 WT1  632  TIP3 OH2  OT    -0.834000       15.9994           0
+    1042 WT1  632  TIP3 H1   HT     0.417000        1.0080           0
+    1043 WT1  632  TIP3 H2   HT     0.417000        1.0080           0
+    1044 WT1  634  TIP3 OH2  OT    -0.834000       15.9994           0
+    1045 WT1  634  TIP3 H1   HT     0.417000        1.0080           0
+    1046 WT1  634  TIP3 H2   HT     0.417000        1.0080           0
+    1047 WT1  636  TIP3 OH2  OT    -0.834000       15.9994           0
+    1048 WT1  636  TIP3 H1   HT     0.417000        1.0080           0
+    1049 WT1  636  TIP3 H2   HT     0.417000        1.0080           0
+    1050 WT1  637  TIP3 OH2  OT    -0.834000       15.9994           0
+    1051 WT1  637  TIP3 H1   HT     0.417000        1.0080           0
+    1052 WT1  637  TIP3 H2   HT     0.417000        1.0080           0
+    1053 WT1  638  TIP3 OH2  OT    -0.834000       15.9994           0
+    1054 WT1  638  TIP3 H1   HT     0.417000        1.0080           0
+    1055 WT1  638  TIP3 H2   HT     0.417000        1.0080           0
+    1056 WT1  639  TIP3 OH2  OT    -0.834000       15.9994           0
+    1057 WT1  639  TIP3 H1   HT     0.417000        1.0080           0
+    1058 WT1  639  TIP3 H2   HT     0.417000        1.0080           0
+    1059 WT1  642  TIP3 OH2  OT    -0.834000       15.9994           0
+    1060 WT1  642  TIP3 H1   HT     0.417000        1.0080           0
+    1061 WT1  642  TIP3 H2   HT     0.417000        1.0080           0
+    1062 WT1  643  TIP3 OH2  OT    -0.834000       15.9994           0
+    1063 WT1  643  TIP3 H1   HT     0.417000        1.0080           0
+    1064 WT1  643  TIP3 H2   HT     0.417000        1.0080           0
+    1065 WT1  653  TIP3 OH2  OT    -0.834000       15.9994           0
+    1066 WT1  653  TIP3 H1   HT     0.417000        1.0080           0
+    1067 WT1  653  TIP3 H2   HT     0.417000        1.0080           0
+    1068 WT1  657  TIP3 OH2  OT    -0.834000       15.9994           0
+    1069 WT1  657  TIP3 H1   HT     0.417000        1.0080           0
+    1070 WT1  657  TIP3 H2   HT     0.417000        1.0080           0
+    1071 WT1  659  TIP3 OH2  OT    -0.834000       15.9994           0
+    1072 WT1  659  TIP3 H1   HT     0.417000        1.0080           0
+    1073 WT1  659  TIP3 H2   HT     0.417000        1.0080           0
+    1074 WT1  661  TIP3 OH2  OT    -0.834000       15.9994           0
+    1075 WT1  661  TIP3 H1   HT     0.417000        1.0080           0
+    1076 WT1  661  TIP3 H2   HT     0.417000        1.0080           0
+    1077 WT1  662  TIP3 OH2  OT    -0.834000       15.9994           0
+    1078 WT1  662  TIP3 H1   HT     0.417000        1.0080           0
+    1079 WT1  662  TIP3 H2   HT     0.417000        1.0080           0
+    1080 WT1  666  TIP3 OH2  OT    -0.834000       15.9994           0
+    1081 WT1  666  TIP3 H1   HT     0.417000        1.0080           0
+    1082 WT1  666  TIP3 H2   HT     0.417000        1.0080           0
+    1083 WT1  674  TIP3 OH2  OT    -0.834000       15.9994           0
+    1084 WT1  674  TIP3 H1   HT     0.417000        1.0080           0
+    1085 WT1  674  TIP3 H2   HT     0.417000        1.0080           0
+    1086 WT1  675  TIP3 OH2  OT    -0.834000       15.9994           0
+    1087 WT1  675  TIP3 H1   HT     0.417000        1.0080           0
+    1088 WT1  675  TIP3 H2   HT     0.417000        1.0080           0
+    1089 WT1  676  TIP3 OH2  OT    -0.834000       15.9994           0
+    1090 WT1  676  TIP3 H1   HT     0.417000        1.0080           0
+    1091 WT1  676  TIP3 H2   HT     0.417000        1.0080           0
+    1092 WT1  677  TIP3 OH2  OT    -0.834000       15.9994           0
+    1093 WT1  677  TIP3 H1   HT     0.417000        1.0080           0
+    1094 WT1  677  TIP3 H2   HT     0.417000        1.0080           0
+    1095 WT1  679  TIP3 OH2  OT    -0.834000       15.9994           0
+    1096 WT1  679  TIP3 H1   HT     0.417000        1.0080           0
+    1097 WT1  679  TIP3 H2   HT     0.417000        1.0080           0
+    1098 WT1  680  TIP3 OH2  OT    -0.834000       15.9994           0
+    1099 WT1  680  TIP3 H1   HT     0.417000        1.0080           0
+    1100 WT1  680  TIP3 H2   HT     0.417000        1.0080           0
+    1101 WT1  682  TIP3 OH2  OT    -0.834000       15.9994           0
+    1102 WT1  682  TIP3 H1   HT     0.417000        1.0080           0
+    1103 WT1  682  TIP3 H2   HT     0.417000        1.0080           0
+    1104 WT1  684  TIP3 OH2  OT    -0.834000       15.9994           0
+    1105 WT1  684  TIP3 H1   HT     0.417000        1.0080           0
+    1106 WT1  684  TIP3 H2   HT     0.417000        1.0080           0
+    1107 WT1  686  TIP3 OH2  OT    -0.834000       15.9994           0
+    1108 WT1  686  TIP3 H1   HT     0.417000        1.0080           0
+    1109 WT1  686  TIP3 H2   HT     0.417000        1.0080           0
+    1110 WT1  687  TIP3 OH2  OT    -0.834000       15.9994           0
+    1111 WT1  687  TIP3 H1   HT     0.417000        1.0080           0
+    1112 WT1  687  TIP3 H2   HT     0.417000        1.0080           0
+    1113 WT1  699  TIP3 OH2  OT    -0.834000       15.9994           0
+    1114 WT1  699  TIP3 H1   HT     0.417000        1.0080           0
+    1115 WT1  699  TIP3 H2   HT     0.417000        1.0080           0
+    1116 WT1  700  TIP3 OH2  OT    -0.834000       15.9994           0
+    1117 WT1  700  TIP3 H1   HT     0.417000        1.0080           0
+    1118 WT1  700  TIP3 H2   HT     0.417000        1.0080           0
+    1119 WT1  701  TIP3 OH2  OT    -0.834000       15.9994           0
+    1120 WT1  701  TIP3 H1   HT     0.417000        1.0080           0
+    1121 WT1  701  TIP3 H2   HT     0.417000        1.0080           0
+    1122 WT1  702  TIP3 OH2  OT    -0.834000       15.9994           0
+    1123 WT1  702  TIP3 H1   HT     0.417000        1.0080           0
+    1124 WT1  702  TIP3 H2   HT     0.417000        1.0080           0
+    1125 WT1  704  TIP3 OH2  OT    -0.834000       15.9994           0
+    1126 WT1  704  TIP3 H1   HT     0.417000        1.0080           0
+    1127 WT1  704  TIP3 H2   HT     0.417000        1.0080           0
+    1128 WT1  706  TIP3 OH2  OT    -0.834000       15.9994           0
+    1129 WT1  706  TIP3 H1   HT     0.417000        1.0080           0
+    1130 WT1  706  TIP3 H2   HT     0.417000        1.0080           0
+    1131 WT1  707  TIP3 OH2  OT    -0.834000       15.9994           0
+    1132 WT1  707  TIP3 H1   HT     0.417000        1.0080           0
+    1133 WT1  707  TIP3 H2   HT     0.417000        1.0080           0
+    1134 WT1  708  TIP3 OH2  OT    -0.834000       15.9994           0
+    1135 WT1  708  TIP3 H1   HT     0.417000        1.0080           0
+    1136 WT1  708  TIP3 H2   HT     0.417000        1.0080           0
+    1137 WT1  710  TIP3 OH2  OT    -0.834000       15.9994           0
+    1138 WT1  710  TIP3 H1   HT     0.417000        1.0080           0
+    1139 WT1  710  TIP3 H2   HT     0.417000        1.0080           0
+    1140 WT1  715  TIP3 OH2  OT    -0.834000       15.9994           0
+    1141 WT1  715  TIP3 H1   HT     0.417000        1.0080           0
+    1142 WT1  715  TIP3 H2   HT     0.417000        1.0080           0
+    1143 WT1  717  TIP3 OH2  OT    -0.834000       15.9994           0
+    1144 WT1  717  TIP3 H1   HT     0.417000        1.0080           0
+    1145 WT1  717  TIP3 H2   HT     0.417000        1.0080           0
+    1146 WT1  721  TIP3 OH2  OT    -0.834000       15.9994           0
+    1147 WT1  721  TIP3 H1   HT     0.417000        1.0080           0
+    1148 WT1  721  TIP3 H2   HT     0.417000        1.0080           0
+    1149 WT1  722  TIP3 OH2  OT    -0.834000       15.9994           0
+    1150 WT1  722  TIP3 H1   HT     0.417000        1.0080           0
+    1151 WT1  722  TIP3 H2   HT     0.417000        1.0080           0
+    1152 WT1  725  TIP3 OH2  OT    -0.834000       15.9994           0
+    1153 WT1  725  TIP3 H1   HT     0.417000        1.0080           0
+    1154 WT1  725  TIP3 H2   HT     0.417000        1.0080           0
+    1155 WT1  726  TIP3 OH2  OT    -0.834000       15.9994           0
+    1156 WT1  726  TIP3 H1   HT     0.417000        1.0080           0
+    1157 WT1  726  TIP3 H2   HT     0.417000        1.0080           0
+    1158 WT1  733  TIP3 OH2  OT    -0.834000       15.9994           0
+    1159 WT1  733  TIP3 H1   HT     0.417000        1.0080           0
+    1160 WT1  733  TIP3 H2   HT     0.417000        1.0080           0
+    1161 WT1  737  TIP3 OH2  OT    -0.834000       15.9994           0
+    1162 WT1  737  TIP3 H1   HT     0.417000        1.0080           0
+    1163 WT1  737  TIP3 H2   HT     0.417000        1.0080           0
+    1164 WT1  738  TIP3 OH2  OT    -0.834000       15.9994           0
+    1165 WT1  738  TIP3 H1   HT     0.417000        1.0080           0
+    1166 WT1  738  TIP3 H2   HT     0.417000        1.0080           0
+    1167 WT1  740  TIP3 OH2  OT    -0.834000       15.9994           0
+    1168 WT1  740  TIP3 H1   HT     0.417000        1.0080           0
+    1169 WT1  740  TIP3 H2   HT     0.417000        1.0080           0
+    1170 WT1  741  TIP3 OH2  OT    -0.834000       15.9994           0
+    1171 WT1  741  TIP3 H1   HT     0.417000        1.0080           0
+    1172 WT1  741  TIP3 H2   HT     0.417000        1.0080           0
+    1173 WT1  743  TIP3 OH2  OT    -0.834000       15.9994           0
+    1174 WT1  743  TIP3 H1   HT     0.417000        1.0080           0
+    1175 WT1  743  TIP3 H2   HT     0.417000        1.0080           0
+    1176 WT1  744  TIP3 OH2  OT    -0.834000       15.9994           0
+    1177 WT1  744  TIP3 H1   HT     0.417000        1.0080           0
+    1178 WT1  744  TIP3 H2   HT     0.417000        1.0080           0
+    1179 WT1  745  TIP3 OH2  OT    -0.834000       15.9994           0
+    1180 WT1  745  TIP3 H1   HT     0.417000        1.0080           0
+    1181 WT1  745  TIP3 H2   HT     0.417000        1.0080           0
+    1182 WT1  746  TIP3 OH2  OT    -0.834000       15.9994           0
+    1183 WT1  746  TIP3 H1   HT     0.417000        1.0080           0
+    1184 WT1  746  TIP3 H2   HT     0.417000        1.0080           0
+    1185 WT1  747  TIP3 OH2  OT    -0.834000       15.9994           0
+    1186 WT1  747  TIP3 H1   HT     0.417000        1.0080           0
+    1187 WT1  747  TIP3 H2   HT     0.417000        1.0080           0
+    1188 WT1  748  TIP3 OH2  OT    -0.834000       15.9994           0
+    1189 WT1  748  TIP3 H1   HT     0.417000        1.0080           0
+    1190 WT1  748  TIP3 H2   HT     0.417000        1.0080           0
+    1191 WT1  749  TIP3 OH2  OT    -0.834000       15.9994           0
+    1192 WT1  749  TIP3 H1   HT     0.417000        1.0080           0
+    1193 WT1  749  TIP3 H2   HT     0.417000        1.0080           0
+    1194 WT1  750  TIP3 OH2  OT    -0.834000       15.9994           0
+    1195 WT1  750  TIP3 H1   HT     0.417000        1.0080           0
+    1196 WT1  750  TIP3 H2   HT     0.417000        1.0080           0
+    1197 WT1  757  TIP3 OH2  OT    -0.834000       15.9994           0
+    1198 WT1  757  TIP3 H1   HT     0.417000        1.0080           0
+    1199 WT1  757  TIP3 H2   HT     0.417000        1.0080           0
+    1200 WT1  759  TIP3 OH2  OT    -0.834000       15.9994           0
+    1201 WT1  759  TIP3 H1   HT     0.417000        1.0080           0
+    1202 WT1  759  TIP3 H2   HT     0.417000        1.0080           0
+    1203 WT1  761  TIP3 OH2  OT    -0.834000       15.9994           0
+    1204 WT1  761  TIP3 H1   HT     0.417000        1.0080           0
+    1205 WT1  761  TIP3 H2   HT     0.417000        1.0080           0
+    1206 WT1  763  TIP3 OH2  OT    -0.834000       15.9994           0
+    1207 WT1  763  TIP3 H1   HT     0.417000        1.0080           0
+    1208 WT1  763  TIP3 H2   HT     0.417000        1.0080           0
+    1209 WT1  765  TIP3 OH2  OT    -0.834000       15.9994           0
+    1210 WT1  765  TIP3 H1   HT     0.417000        1.0080           0
+    1211 WT1  765  TIP3 H2   HT     0.417000        1.0080           0
+    1212 WT1  766  TIP3 OH2  OT    -0.834000       15.9994           0
+    1213 WT1  766  TIP3 H1   HT     0.417000        1.0080           0
+    1214 WT1  766  TIP3 H2   HT     0.417000        1.0080           0
+    1215 WT1  767  TIP3 OH2  OT    -0.834000       15.9994           0
+    1216 WT1  767  TIP3 H1   HT     0.417000        1.0080           0
+    1217 WT1  767  TIP3 H2   HT     0.417000        1.0080           0
+    1218 WT1  768  TIP3 OH2  OT    -0.834000       15.9994           0
+    1219 WT1  768  TIP3 H1   HT     0.417000        1.0080           0
+    1220 WT1  768  TIP3 H2   HT     0.417000        1.0080           0
+    1221 WT1  778  TIP3 OH2  OT    -0.834000       15.9994           0
+    1222 WT1  778  TIP3 H1   HT     0.417000        1.0080           0
+    1223 WT1  778  TIP3 H2   HT     0.417000        1.0080           0
+    1224 WT1  781  TIP3 OH2  OT    -0.834000       15.9994           0
+    1225 WT1  781  TIP3 H1   HT     0.417000        1.0080           0
+    1226 WT1  781  TIP3 H2   HT     0.417000        1.0080           0
+    1227 WT1  782  TIP3 OH2  OT    -0.834000       15.9994           0
+    1228 WT1  782  TIP3 H1   HT     0.417000        1.0080           0
+    1229 WT1  782  TIP3 H2   HT     0.417000        1.0080           0
+    1230 WT1  783  TIP3 OH2  OT    -0.834000       15.9994           0
+    1231 WT1  783  TIP3 H1   HT     0.417000        1.0080           0
+    1232 WT1  783  TIP3 H2   HT     0.417000        1.0080           0
+    1233 WT1  785  TIP3 OH2  OT    -0.834000       15.9994           0
+    1234 WT1  785  TIP3 H1   HT     0.417000        1.0080           0
+    1235 WT1  785  TIP3 H2   HT     0.417000        1.0080           0
+    1236 WT1  786  TIP3 OH2  OT    -0.834000       15.9994           0
+    1237 WT1  786  TIP3 H1   HT     0.417000        1.0080           0
+    1238 WT1  786  TIP3 H2   HT     0.417000        1.0080           0
+    1239 WT1  788  TIP3 OH2  OT    -0.834000       15.9994           0
+    1240 WT1  788  TIP3 H1   HT     0.417000        1.0080           0
+    1241 WT1  788  TIP3 H2   HT     0.417000        1.0080           0
+    1242 WT1  792  TIP3 OH2  OT    -0.834000       15.9994           0
+    1243 WT1  792  TIP3 H1   HT     0.417000        1.0080           0
+    1244 WT1  792  TIP3 H2   HT     0.417000        1.0080           0
+    1245 WT1  796  TIP3 OH2  OT    -0.834000       15.9994           0
+    1246 WT1  796  TIP3 H1   HT     0.417000        1.0080           0
+    1247 WT1  796  TIP3 H2   HT     0.417000        1.0080           0
+    1248 WT1  801  TIP3 OH2  OT    -0.834000       15.9994           0
+    1249 WT1  801  TIP3 H1   HT     0.417000        1.0080           0
+    1250 WT1  801  TIP3 H2   HT     0.417000        1.0080           0
+    1251 WT1  803  TIP3 OH2  OT    -0.834000       15.9994           0
+    1252 WT1  803  TIP3 H1   HT     0.417000        1.0080           0
+    1253 WT1  803  TIP3 H2   HT     0.417000        1.0080           0
+    1254 WT1  804  TIP3 OH2  OT    -0.834000       15.9994           0
+    1255 WT1  804  TIP3 H1   HT     0.417000        1.0080           0
+    1256 WT1  804  TIP3 H2   HT     0.417000        1.0080           0
+    1257 WT1  806  TIP3 OH2  OT    -0.834000       15.9994           0
+    1258 WT1  806  TIP3 H1   HT     0.417000        1.0080           0
+    1259 WT1  806  TIP3 H2   HT     0.417000        1.0080           0
+    1260 WT1  807  TIP3 OH2  OT    -0.834000       15.9994           0
+    1261 WT1  807  TIP3 H1   HT     0.417000        1.0080           0
+    1262 WT1  807  TIP3 H2   HT     0.417000        1.0080           0
+    1263 WT1  808  TIP3 OH2  OT    -0.834000       15.9994           0
+    1264 WT1  808  TIP3 H1   HT     0.417000        1.0080           0
+    1265 WT1  808  TIP3 H2   HT     0.417000        1.0080           0
+    1266 WT1  809  TIP3 OH2  OT    -0.834000       15.9994           0
+    1267 WT1  809  TIP3 H1   HT     0.417000        1.0080           0
+    1268 WT1  809  TIP3 H2   HT     0.417000        1.0080           0
+    1269 WT1  810  TIP3 OH2  OT    -0.834000       15.9994           0
+    1270 WT1  810  TIP3 H1   HT     0.417000        1.0080           0
+    1271 WT1  810  TIP3 H2   HT     0.417000        1.0080           0
+    1272 WT1  811  TIP3 OH2  OT    -0.834000       15.9994           0
+    1273 WT1  811  TIP3 H1   HT     0.417000        1.0080           0
+    1274 WT1  811  TIP3 H2   HT     0.417000        1.0080           0
+    1275 WT1  813  TIP3 OH2  OT    -0.834000       15.9994           0
+    1276 WT1  813  TIP3 H1   HT     0.417000        1.0080           0
+    1277 WT1  813  TIP3 H2   HT     0.417000        1.0080           0
+    1278 WT1  817  TIP3 OH2  OT    -0.834000       15.9994           0
+    1279 WT1  817  TIP3 H1   HT     0.417000        1.0080           0
+    1280 WT1  817  TIP3 H2   HT     0.417000        1.0080           0
+    1281 WT1  822  TIP3 OH2  OT    -0.834000       15.9994           0
+    1282 WT1  822  TIP3 H1   HT     0.417000        1.0080           0
+    1283 WT1  822  TIP3 H2   HT     0.417000        1.0080           0
+    1284 WT1  827  TIP3 OH2  OT    -0.834000       15.9994           0
+    1285 WT1  827  TIP3 H1   HT     0.417000        1.0080           0
+    1286 WT1  827  TIP3 H2   HT     0.417000        1.0080           0
+    1287 WT1  828  TIP3 OH2  OT    -0.834000       15.9994           0
+    1288 WT1  828  TIP3 H1   HT     0.417000        1.0080           0
+    1289 WT1  828  TIP3 H2   HT     0.417000        1.0080           0
+    1290 WT1  829  TIP3 OH2  OT    -0.834000       15.9994           0
+    1291 WT1  829  TIP3 H1   HT     0.417000        1.0080           0
+    1292 WT1  829  TIP3 H2   HT     0.417000        1.0080           0
+    1293 WT1  830  TIP3 OH2  OT    -0.834000       15.9994           0
+    1294 WT1  830  TIP3 H1   HT     0.417000        1.0080           0
+    1295 WT1  830  TIP3 H2   HT     0.417000        1.0080           0
+    1296 WT1  831  TIP3 OH2  OT    -0.834000       15.9994           0
+    1297 WT1  831  TIP3 H1   HT     0.417000        1.0080           0
+    1298 WT1  831  TIP3 H2   HT     0.417000        1.0080           0
+    1299 WT1  835  TIP3 OH2  OT    -0.834000       15.9994           0
+    1300 WT1  835  TIP3 H1   HT     0.417000        1.0080           0
+    1301 WT1  835  TIP3 H2   HT     0.417000        1.0080           0
+    1302 WT1  843  TIP3 OH2  OT    -0.834000       15.9994           0
+    1303 WT1  843  TIP3 H1   HT     0.417000        1.0080           0
+    1304 WT1  843  TIP3 H2   HT     0.417000        1.0080           0
+    1305 WT1  846  TIP3 OH2  OT    -0.834000       15.9994           0
+    1306 WT1  846  TIP3 H1   HT     0.417000        1.0080           0
+    1307 WT1  846  TIP3 H2   HT     0.417000        1.0080           0
+    1308 WT1  847  TIP3 OH2  OT    -0.834000       15.9994           0
+    1309 WT1  847  TIP3 H1   HT     0.417000        1.0080           0
+    1310 WT1  847  TIP3 H2   HT     0.417000        1.0080           0
+    1311 WT1  849  TIP3 OH2  OT    -0.834000       15.9994           0
+    1312 WT1  849  TIP3 H1   HT     0.417000        1.0080           0
+    1313 WT1  849  TIP3 H2   HT     0.417000        1.0080           0
+    1314 WT1  851  TIP3 OH2  OT    -0.834000       15.9994           0
+    1315 WT1  851  TIP3 H1   HT     0.417000        1.0080           0
+    1316 WT1  851  TIP3 H2   HT     0.417000        1.0080           0
+    1317 WT1  852  TIP3 OH2  OT    -0.834000       15.9994           0
+    1318 WT1  852  TIP3 H1   HT     0.417000        1.0080           0
+    1319 WT1  852  TIP3 H2   HT     0.417000        1.0080           0
+    1320 WT1  854  TIP3 OH2  OT    -0.834000       15.9994           0
+    1321 WT1  854  TIP3 H1   HT     0.417000        1.0080           0
+    1322 WT1  854  TIP3 H2   HT     0.417000        1.0080           0
+    1323 WT1  865  TIP3 OH2  OT    -0.834000       15.9994           0
+    1324 WT1  865  TIP3 H1   HT     0.417000        1.0080           0
+    1325 WT1  865  TIP3 H2   HT     0.417000        1.0080           0
+    1326 WT1  867  TIP3 OH2  OT    -0.834000       15.9994           0
+    1327 WT1  867  TIP3 H1   HT     0.417000        1.0080           0
+    1328 WT1  867  TIP3 H2   HT     0.417000        1.0080           0
+    1329 WT1  870  TIP3 OH2  OT    -0.834000       15.9994           0
+    1330 WT1  870  TIP3 H1   HT     0.417000        1.0080           0
+    1331 WT1  870  TIP3 H2   HT     0.417000        1.0080           0
+    1332 WT1  873  TIP3 OH2  OT    -0.834000       15.9994           0
+    1333 WT1  873  TIP3 H1   HT     0.417000        1.0080           0
+    1334 WT1  873  TIP3 H2   HT     0.417000        1.0080           0
+    1335 WT1  875  TIP3 OH2  OT    -0.834000       15.9994           0
+    1336 WT1  875  TIP3 H1   HT     0.417000        1.0080           0
+    1337 WT1  875  TIP3 H2   HT     0.417000        1.0080           0
+    1338 WT1  878  TIP3 OH2  OT    -0.834000       15.9994           0
+    1339 WT1  878  TIP3 H1   HT     0.417000        1.0080           0
+    1340 WT1  878  TIP3 H2   HT     0.417000        1.0080           0
+    1341 WT1  880  TIP3 OH2  OT    -0.834000       15.9994           0
+    1342 WT1  880  TIP3 H1   HT     0.417000        1.0080           0
+    1343 WT1  880  TIP3 H2   HT     0.417000        1.0080           0
+    1344 WT1  883  TIP3 OH2  OT    -0.834000       15.9994           0
+    1345 WT1  883  TIP3 H1   HT     0.417000        1.0080           0
+    1346 WT1  883  TIP3 H2   HT     0.417000        1.0080           0
+    1347 WT1  885  TIP3 OH2  OT    -0.834000       15.9994           0
+    1348 WT1  885  TIP3 H1   HT     0.417000        1.0080           0
+    1349 WT1  885  TIP3 H2   HT     0.417000        1.0080           0
+    1350 WT1  887  TIP3 OH2  OT    -0.834000       15.9994           0
+    1351 WT1  887  TIP3 H1   HT     0.417000        1.0080           0
+    1352 WT1  887  TIP3 H2   HT     0.417000        1.0080           0
+    1353 WT1  889  TIP3 OH2  OT    -0.834000       15.9994           0
+    1354 WT1  889  TIP3 H1   HT     0.417000        1.0080           0
+    1355 WT1  889  TIP3 H2   HT     0.417000        1.0080           0
+    1356 WT1  891  TIP3 OH2  OT    -0.834000       15.9994           0
+    1357 WT1  891  TIP3 H1   HT     0.417000        1.0080           0
+    1358 WT1  891  TIP3 H2   HT     0.417000        1.0080           0
+    1359 WT1  894  TIP3 OH2  OT    -0.834000       15.9994           0
+    1360 WT1  894  TIP3 H1   HT     0.417000        1.0080           0
+    1361 WT1  894  TIP3 H2   HT     0.417000        1.0080           0
+    1362 WT1  895  TIP3 OH2  OT    -0.834000       15.9994           0
+    1363 WT1  895  TIP3 H1   HT     0.417000        1.0080           0
+    1364 WT1  895  TIP3 H2   HT     0.417000        1.0080           0
+    1365 WT1  897  TIP3 OH2  OT    -0.834000       15.9994           0
+    1366 WT1  897  TIP3 H1   HT     0.417000        1.0080           0
+    1367 WT1  897  TIP3 H2   HT     0.417000        1.0080           0
+    1368 WT1  899  TIP3 OH2  OT    -0.834000       15.9994           0
+    1369 WT1  899  TIP3 H1   HT     0.417000        1.0080           0
+    1370 WT1  899  TIP3 H2   HT     0.417000        1.0080           0
+    1371 WT1  902  TIP3 OH2  OT    -0.834000       15.9994           0
+    1372 WT1  902  TIP3 H1   HT     0.417000        1.0080           0
+    1373 WT1  902  TIP3 H2   HT     0.417000        1.0080           0
+    1374 WT1  905  TIP3 OH2  OT    -0.834000       15.9994           0
+    1375 WT1  905  TIP3 H1   HT     0.417000        1.0080           0
+    1376 WT1  905  TIP3 H2   HT     0.417000        1.0080           0
+    1377 WT1  906  TIP3 OH2  OT    -0.834000       15.9994           0
+    1378 WT1  906  TIP3 H1   HT     0.417000        1.0080           0
+    1379 WT1  906  TIP3 H2   HT     0.417000        1.0080           0
+    1380 WT1  907  TIP3 OH2  OT    -0.834000       15.9994           0
+    1381 WT1  907  TIP3 H1   HT     0.417000        1.0080           0
+    1382 WT1  907  TIP3 H2   HT     0.417000        1.0080           0
+    1383 WT1  908  TIP3 OH2  OT    -0.834000       15.9994           0
+    1384 WT1  908  TIP3 H1   HT     0.417000        1.0080           0
+    1385 WT1  908  TIP3 H2   HT     0.417000        1.0080           0
+    1386 WT1  910  TIP3 OH2  OT    -0.834000       15.9994           0
+    1387 WT1  910  TIP3 H1   HT     0.417000        1.0080           0
+    1388 WT1  910  TIP3 H2   HT     0.417000        1.0080           0
+    1389 WT1  911  TIP3 OH2  OT    -0.834000       15.9994           0
+    1390 WT1  911  TIP3 H1   HT     0.417000        1.0080           0
+    1391 WT1  911  TIP3 H2   HT     0.417000        1.0080           0
+    1392 WT1  912  TIP3 OH2  OT    -0.834000       15.9994           0
+    1393 WT1  912  TIP3 H1   HT     0.417000        1.0080           0
+    1394 WT1  912  TIP3 H2   HT     0.417000        1.0080           0
+    1395 WT1  913  TIP3 OH2  OT    -0.834000       15.9994           0
+    1396 WT1  913  TIP3 H1   HT     0.417000        1.0080           0
+    1397 WT1  913  TIP3 H2   HT     0.417000        1.0080           0
+    1398 WT1  915  TIP3 OH2  OT    -0.834000       15.9994           0
+    1399 WT1  915  TIP3 H1   HT     0.417000        1.0080           0
+    1400 WT1  915  TIP3 H2   HT     0.417000        1.0080           0
+    1401 WT1  916  TIP3 OH2  OT    -0.834000       15.9994           0
+    1402 WT1  916  TIP3 H1   HT     0.417000        1.0080           0
+    1403 WT1  916  TIP3 H2   HT     0.417000        1.0080           0
+    1404 WT1  924  TIP3 OH2  OT    -0.834000       15.9994           0
+    1405 WT1  924  TIP3 H1   HT     0.417000        1.0080           0
+    1406 WT1  924  TIP3 H2   HT     0.417000        1.0080           0
+    1407 WT1  926  TIP3 OH2  OT    -0.834000       15.9994           0
+    1408 WT1  926  TIP3 H1   HT     0.417000        1.0080           0
+    1409 WT1  926  TIP3 H2   HT     0.417000        1.0080           0
+    1410 WT1  927  TIP3 OH2  OT    -0.834000       15.9994           0
+    1411 WT1  927  TIP3 H1   HT     0.417000        1.0080           0
+    1412 WT1  927  TIP3 H2   HT     0.417000        1.0080           0
+    1413 WT1  928  TIP3 OH2  OT    -0.834000       15.9994           0
+    1414 WT1  928  TIP3 H1   HT     0.417000        1.0080           0
+    1415 WT1  928  TIP3 H2   HT     0.417000        1.0080           0
+    1416 WT1  929  TIP3 OH2  OT    -0.834000       15.9994           0
+    1417 WT1  929  TIP3 H1   HT     0.417000        1.0080           0
+    1418 WT1  929  TIP3 H2   HT     0.417000        1.0080           0
+    1419 WT1  930  TIP3 OH2  OT    -0.834000       15.9994           0
+    1420 WT1  930  TIP3 H1   HT     0.417000        1.0080           0
+    1421 WT1  930  TIP3 H2   HT     0.417000        1.0080           0
+    1422 WT1  931  TIP3 OH2  OT    -0.834000       15.9994           0
+    1423 WT1  931  TIP3 H1   HT     0.417000        1.0080           0
+    1424 WT1  931  TIP3 H2   HT     0.417000        1.0080           0
+    1425 WT1  932  TIP3 OH2  OT    -0.834000       15.9994           0
+    1426 WT1  932  TIP3 H1   HT     0.417000        1.0080           0
+    1427 WT1  932  TIP3 H2   HT     0.417000        1.0080           0
+    1428 WT1  933  TIP3 OH2  OT    -0.834000       15.9994           0
+    1429 WT1  933  TIP3 H1   HT     0.417000        1.0080           0
+    1430 WT1  933  TIP3 H2   HT     0.417000        1.0080           0
+    1431 WT1  934  TIP3 OH2  OT    -0.834000       15.9994           0
+    1432 WT1  934  TIP3 H1   HT     0.417000        1.0080           0
+    1433 WT1  934  TIP3 H2   HT     0.417000        1.0080           0
+    1434 WT1  935  TIP3 OH2  OT    -0.834000       15.9994           0
+    1435 WT1  935  TIP3 H1   HT     0.417000        1.0080           0
+    1436 WT1  935  TIP3 H2   HT     0.417000        1.0080           0
+    1437 WT1  936  TIP3 OH2  OT    -0.834000       15.9994           0
+    1438 WT1  936  TIP3 H1   HT     0.417000        1.0080           0
+    1439 WT1  936  TIP3 H2   HT     0.417000        1.0080           0
+    1440 WT1  940  TIP3 OH2  OT    -0.834000       15.9994           0
+    1441 WT1  940  TIP3 H1   HT     0.417000        1.0080           0
+    1442 WT1  940  TIP3 H2   HT     0.417000        1.0080           0
+    1443 WT1  941  TIP3 OH2  OT    -0.834000       15.9994           0
+    1444 WT1  941  TIP3 H1   HT     0.417000        1.0080           0
+    1445 WT1  941  TIP3 H2   HT     0.417000        1.0080           0
+    1446 WT1  942  TIP3 OH2  OT    -0.834000       15.9994           0
+    1447 WT1  942  TIP3 H1   HT     0.417000        1.0080           0
+    1448 WT1  942  TIP3 H2   HT     0.417000        1.0080           0
+    1449 WT1  947  TIP3 OH2  OT    -0.834000       15.9994           0
+    1450 WT1  947  TIP3 H1   HT     0.417000        1.0080           0
+    1451 WT1  947  TIP3 H2   HT     0.417000        1.0080           0
+    1452 WT1  948  TIP3 OH2  OT    -0.834000       15.9994           0
+    1453 WT1  948  TIP3 H1   HT     0.417000        1.0080           0
+    1454 WT1  948  TIP3 H2   HT     0.417000        1.0080           0
+    1455 WT1  949  TIP3 OH2  OT    -0.834000       15.9994           0
+    1456 WT1  949  TIP3 H1   HT     0.417000        1.0080           0
+    1457 WT1  949  TIP3 H2   HT     0.417000        1.0080           0
+    1458 WT1  950  TIP3 OH2  OT    -0.834000       15.9994           0
+    1459 WT1  950  TIP3 H1   HT     0.417000        1.0080           0
+    1460 WT1  950  TIP3 H2   HT     0.417000        1.0080           0
+    1461 WT1  951  TIP3 OH2  OT    -0.834000       15.9994           0
+    1462 WT1  951  TIP3 H1   HT     0.417000        1.0080           0
+    1463 WT1  951  TIP3 H2   HT     0.417000        1.0080           0
+    1464 WT1  952  TIP3 OH2  OT    -0.834000       15.9994           0
+    1465 WT1  952  TIP3 H1   HT     0.417000        1.0080           0
+    1466 WT1  952  TIP3 H2   HT     0.417000        1.0080           0
+    1467 WT1  953  TIP3 OH2  OT    -0.834000       15.9994           0
+    1468 WT1  953  TIP3 H1   HT     0.417000        1.0080           0
+    1469 WT1  953  TIP3 H2   HT     0.417000        1.0080           0
+    1470 WT1  954  TIP3 OH2  OT    -0.834000       15.9994           0
+    1471 WT1  954  TIP3 H1   HT     0.417000        1.0080           0
+    1472 WT1  954  TIP3 H2   HT     0.417000        1.0080           0
+    1473 WT1  955  TIP3 OH2  OT    -0.834000       15.9994           0
+    1474 WT1  955  TIP3 H1   HT     0.417000        1.0080           0
+    1475 WT1  955  TIP3 H2   HT     0.417000        1.0080           0
+    1476 WT1  961  TIP3 OH2  OT    -0.834000       15.9994           0
+    1477 WT1  961  TIP3 H1   HT     0.417000        1.0080           0
+    1478 WT1  961  TIP3 H2   HT     0.417000        1.0080           0
+    1479 WT1  962  TIP3 OH2  OT    -0.834000       15.9994           0
+    1480 WT1  962  TIP3 H1   HT     0.417000        1.0080           0
+    1481 WT1  962  TIP3 H2   HT     0.417000        1.0080           0
+    1482 WT1  964  TIP3 OH2  OT    -0.834000       15.9994           0
+    1483 WT1  964  TIP3 H1   HT     0.417000        1.0080           0
+    1484 WT1  964  TIP3 H2   HT     0.417000        1.0080           0
+    1485 WT1  969  TIP3 OH2  OT    -0.834000       15.9994           0
+    1486 WT1  969  TIP3 H1   HT     0.417000        1.0080           0
+    1487 WT1  969  TIP3 H2   HT     0.417000        1.0080           0
+    1488 WT1  970  TIP3 OH2  OT    -0.834000       15.9994           0
+    1489 WT1  970  TIP3 H1   HT     0.417000        1.0080           0
+    1490 WT1  970  TIP3 H2   HT     0.417000        1.0080           0
+    1491 WT1  972  TIP3 OH2  OT    -0.834000       15.9994           0
+    1492 WT1  972  TIP3 H1   HT     0.417000        1.0080           0
+    1493 WT1  972  TIP3 H2   HT     0.417000        1.0080           0
+    1494 WT1  974  TIP3 OH2  OT    -0.834000       15.9994           0
+    1495 WT1  974  TIP3 H1   HT     0.417000        1.0080           0
+    1496 WT1  974  TIP3 H2   HT     0.417000        1.0080           0
+    1497 WT1  975  TIP3 OH2  OT    -0.834000       15.9994           0
+    1498 WT1  975  TIP3 H1   HT     0.417000        1.0080           0
+    1499 WT1  975  TIP3 H2   HT     0.417000        1.0080           0
+    1500 WT1  977  TIP3 OH2  OT    -0.834000       15.9994           0
+    1501 WT1  977  TIP3 H1   HT     0.417000        1.0080           0
+    1502 WT1  977  TIP3 H2   HT     0.417000        1.0080           0
+    1503 WT1  978  TIP3 OH2  OT    -0.834000       15.9994           0
+    1504 WT1  978  TIP3 H1   HT     0.417000        1.0080           0
+    1505 WT1  978  TIP3 H2   HT     0.417000        1.0080           0
+    1506 WT1  985  TIP3 OH2  OT    -0.834000       15.9994           0
+    1507 WT1  985  TIP3 H1   HT     0.417000        1.0080           0
+    1508 WT1  985  TIP3 H2   HT     0.417000        1.0080           0
+    1509 WT1  988  TIP3 OH2  OT    -0.834000       15.9994           0
+    1510 WT1  988  TIP3 H1   HT     0.417000        1.0080           0
+    1511 WT1  988  TIP3 H2   HT     0.417000        1.0080           0
+    1512 WT1  989  TIP3 OH2  OT    -0.834000       15.9994           0
+    1513 WT1  989  TIP3 H1   HT     0.417000        1.0080           0
+    1514 WT1  989  TIP3 H2   HT     0.417000        1.0080           0
+    1515 WT1  990  TIP3 OH2  OT    -0.834000       15.9994           0
+    1516 WT1  990  TIP3 H1   HT     0.417000        1.0080           0
+    1517 WT1  990  TIP3 H2   HT     0.417000        1.0080           0
+    1518 WT1  991  TIP3 OH2  OT    -0.834000       15.9994           0
+    1519 WT1  991  TIP3 H1   HT     0.417000        1.0080           0
+    1520 WT1  991  TIP3 H2   HT     0.417000        1.0080           0
+    1521 WT1  992  TIP3 OH2  OT    -0.834000       15.9994           0
+    1522 WT1  992  TIP3 H1   HT     0.417000        1.0080           0
+    1523 WT1  992  TIP3 H2   HT     0.417000        1.0080           0
+    1524 WT1  994  TIP3 OH2  OT    -0.834000       15.9994           0
+    1525 WT1  994  TIP3 H1   HT     0.417000        1.0080           0
+    1526 WT1  994  TIP3 H2   HT     0.417000        1.0080           0
+    1527 WT1  995  TIP3 OH2  OT    -0.834000       15.9994           0
+    1528 WT1  995  TIP3 H1   HT     0.417000        1.0080           0
+    1529 WT1  995  TIP3 H2   HT     0.417000        1.0080           0
+    1530 WT1  996  TIP3 OH2  OT    -0.834000       15.9994           0
+    1531 WT1  996  TIP3 H1   HT     0.417000        1.0080           0
+    1532 WT1  996  TIP3 H2   HT     0.417000        1.0080           0
+    1533 WT1  1007 TIP3 OH2  OT    -0.834000       15.9994           0
+    1534 WT1  1007 TIP3 H1   HT     0.417000        1.0080           0
+    1535 WT1  1007 TIP3 H2   HT     0.417000        1.0080           0
+    1536 WT1  1011 TIP3 OH2  OT    -0.834000       15.9994           0
+    1537 WT1  1011 TIP3 H1   HT     0.417000        1.0080           0
+    1538 WT1  1011 TIP3 H2   HT     0.417000        1.0080           0
+    1539 WT1  1012 TIP3 OH2  OT    -0.834000       15.9994           0
+    1540 WT1  1012 TIP3 H1   HT     0.417000        1.0080           0
+    1541 WT1  1012 TIP3 H2   HT     0.417000        1.0080           0
+    1542 WT1  1013 TIP3 OH2  OT    -0.834000       15.9994           0
+    1543 WT1  1013 TIP3 H1   HT     0.417000        1.0080           0
+    1544 WT1  1013 TIP3 H2   HT     0.417000        1.0080           0
+    1545 WT1  1014 TIP3 OH2  OT    -0.834000       15.9994           0
+    1546 WT1  1014 TIP3 H1   HT     0.417000        1.0080           0
+    1547 WT1  1014 TIP3 H2   HT     0.417000        1.0080           0
+    1548 WT1  1017 TIP3 OH2  OT    -0.834000       15.9994           0
+    1549 WT1  1017 TIP3 H1   HT     0.417000        1.0080           0
+    1550 WT1  1017 TIP3 H2   HT     0.417000        1.0080           0
+    1551 WT1  1018 TIP3 OH2  OT    -0.834000       15.9994           0
+    1552 WT1  1018 TIP3 H1   HT     0.417000        1.0080           0
+    1553 WT1  1018 TIP3 H2   HT     0.417000        1.0080           0
+    1554 WT1  1020 TIP3 OH2  OT    -0.834000       15.9994           0
+    1555 WT1  1020 TIP3 H1   HT     0.417000        1.0080           0
+    1556 WT1  1020 TIP3 H2   HT     0.417000        1.0080           0
+    1557 WT1  1022 TIP3 OH2  OT    -0.834000       15.9994           0
+    1558 WT1  1022 TIP3 H1   HT     0.417000        1.0080           0
+    1559 WT1  1022 TIP3 H2   HT     0.417000        1.0080           0
+    1560 WT1  1027 TIP3 OH2  OT    -0.834000       15.9994           0
+    1561 WT1  1027 TIP3 H1   HT     0.417000        1.0080           0
+    1562 WT1  1027 TIP3 H2   HT     0.417000        1.0080           0
+    1563 WT1  1032 TIP3 OH2  OT    -0.834000       15.9994           0
+    1564 WT1  1032 TIP3 H1   HT     0.417000        1.0080           0
+    1565 WT1  1032 TIP3 H2   HT     0.417000        1.0080           0
+    1566 WT1  1033 TIP3 OH2  OT    -0.834000       15.9994           0
+    1567 WT1  1033 TIP3 H1   HT     0.417000        1.0080           0
+    1568 WT1  1033 TIP3 H2   HT     0.417000        1.0080           0
+    1569 WT1  1039 TIP3 OH2  OT    -0.834000       15.9994           0
+    1570 WT1  1039 TIP3 H1   HT     0.417000        1.0080           0
+    1571 WT1  1039 TIP3 H2   HT     0.417000        1.0080           0
+    1572 WT1  1040 TIP3 OH2  OT    -0.834000       15.9994           0
+    1573 WT1  1040 TIP3 H1   HT     0.417000        1.0080           0
+    1574 WT1  1040 TIP3 H2   HT     0.417000        1.0080           0
+    1575 WT1  1042 TIP3 OH2  OT    -0.834000       15.9994           0
+    1576 WT1  1042 TIP3 H1   HT     0.417000        1.0080           0
+    1577 WT1  1042 TIP3 H2   HT     0.417000        1.0080           0
+    1578 WT1  1043 TIP3 OH2  OT    -0.834000       15.9994           0
+    1579 WT1  1043 TIP3 H1   HT     0.417000        1.0080           0
+    1580 WT1  1043 TIP3 H2   HT     0.417000        1.0080           0
+    1581 WT1  1053 TIP3 OH2  OT    -0.834000       15.9994           0
+    1582 WT1  1053 TIP3 H1   HT     0.417000        1.0080           0
+    1583 WT1  1053 TIP3 H2   HT     0.417000        1.0080           0
+    1584 WT1  1055 TIP3 OH2  OT    -0.834000       15.9994           0
+    1585 WT1  1055 TIP3 H1   HT     0.417000        1.0080           0
+    1586 WT1  1055 TIP3 H2   HT     0.417000        1.0080           0
+    1587 WT1  1057 TIP3 OH2  OT    -0.834000       15.9994           0
+    1588 WT1  1057 TIP3 H1   HT     0.417000        1.0080           0
+    1589 WT1  1057 TIP3 H2   HT     0.417000        1.0080           0
+    1590 WT1  1058 TIP3 OH2  OT    -0.834000       15.9994           0
+    1591 WT1  1058 TIP3 H1   HT     0.417000        1.0080           0
+    1592 WT1  1058 TIP3 H2   HT     0.417000        1.0080           0
+    1593 WT1  1059 TIP3 OH2  OT    -0.834000       15.9994           0
+    1594 WT1  1059 TIP3 H1   HT     0.417000        1.0080           0
+    1595 WT1  1059 TIP3 H2   HT     0.417000        1.0080           0
+    1596 WT1  1060 TIP3 OH2  OT    -0.834000       15.9994           0
+    1597 WT1  1060 TIP3 H1   HT     0.417000        1.0080           0
+    1598 WT1  1060 TIP3 H2   HT     0.417000        1.0080           0
+    1599 WT1  1061 TIP3 OH2  OT    -0.834000       15.9994           0
+    1600 WT1  1061 TIP3 H1   HT     0.417000        1.0080           0
+    1601 WT1  1061 TIP3 H2   HT     0.417000        1.0080           0
+    1602 WT1  1062 TIP3 OH2  OT    -0.834000       15.9994           0
+    1603 WT1  1062 TIP3 H1   HT     0.417000        1.0080           0
+    1604 WT1  1062 TIP3 H2   HT     0.417000        1.0080           0
+    1605 WT1  1063 TIP3 OH2  OT    -0.834000       15.9994           0
+    1606 WT1  1063 TIP3 H1   HT     0.417000        1.0080           0
+    1607 WT1  1063 TIP3 H2   HT     0.417000        1.0080           0
+    1608 WT1  1065 TIP3 OH2  OT    -0.834000       15.9994           0
+    1609 WT1  1065 TIP3 H1   HT     0.417000        1.0080           0
+    1610 WT1  1065 TIP3 H2   HT     0.417000        1.0080           0
+    1611 WT1  1066 TIP3 OH2  OT    -0.834000       15.9994           0
+    1612 WT1  1066 TIP3 H1   HT     0.417000        1.0080           0
+    1613 WT1  1066 TIP3 H2   HT     0.417000        1.0080           0
+    1614 WT1  1072 TIP3 OH2  OT    -0.834000       15.9994           0
+    1615 WT1  1072 TIP3 H1   HT     0.417000        1.0080           0
+    1616 WT1  1072 TIP3 H2   HT     0.417000        1.0080           0
+    1617 WT1  1076 TIP3 OH2  OT    -0.834000       15.9994           0
+    1618 WT1  1076 TIP3 H1   HT     0.417000        1.0080           0
+    1619 WT1  1076 TIP3 H2   HT     0.417000        1.0080           0
+    1620 WT1  1077 TIP3 OH2  OT    -0.834000       15.9994           0
+    1621 WT1  1077 TIP3 H1   HT     0.417000        1.0080           0
+    1622 WT1  1077 TIP3 H2   HT     0.417000        1.0080           0
+    1623 WT1  1078 TIP3 OH2  OT    -0.834000       15.9994           0
+    1624 WT1  1078 TIP3 H1   HT     0.417000        1.0080           0
+    1625 WT1  1078 TIP3 H2   HT     0.417000        1.0080           0
+    1626 WT1  1080 TIP3 OH2  OT    -0.834000       15.9994           0
+    1627 WT1  1080 TIP3 H1   HT     0.417000        1.0080           0
+    1628 WT1  1080 TIP3 H2   HT     0.417000        1.0080           0
+    1629 WT1  1081 TIP3 OH2  OT    -0.834000       15.9994           0
+    1630 WT1  1081 TIP3 H1   HT     0.417000        1.0080           0
+    1631 WT1  1081 TIP3 H2   HT     0.417000        1.0080           0
+    1632 WT1  1082 TIP3 OH2  OT    -0.834000       15.9994           0
+    1633 WT1  1082 TIP3 H1   HT     0.417000        1.0080           0
+    1634 WT1  1082 TIP3 H2   HT     0.417000        1.0080           0
+    1635 WT1  1083 TIP3 OH2  OT    -0.834000       15.9994           0
+    1636 WT1  1083 TIP3 H1   HT     0.417000        1.0080           0
+    1637 WT1  1083 TIP3 H2   HT     0.417000        1.0080           0
+    1638 WT1  1085 TIP3 OH2  OT    -0.834000       15.9994           0
+    1639 WT1  1085 TIP3 H1   HT     0.417000        1.0080           0
+    1640 WT1  1085 TIP3 H2   HT     0.417000        1.0080           0
+    1641 WT1  1087 TIP3 OH2  OT    -0.834000       15.9994           0
+    1642 WT1  1087 TIP3 H1   HT     0.417000        1.0080           0
+    1643 WT1  1087 TIP3 H2   HT     0.417000        1.0080           0
+    1644 WT1  1090 TIP3 OH2  OT    -0.834000       15.9994           0
+    1645 WT1  1090 TIP3 H1   HT     0.417000        1.0080           0
+    1646 WT1  1090 TIP3 H2   HT     0.417000        1.0080           0
+    1647 WT1  1096 TIP3 OH2  OT    -0.834000       15.9994           0
+    1648 WT1  1096 TIP3 H1   HT     0.417000        1.0080           0
+    1649 WT1  1096 TIP3 H2   HT     0.417000        1.0080           0
+    1650 WT1  1097 TIP3 OH2  OT    -0.834000       15.9994           0
+    1651 WT1  1097 TIP3 H1   HT     0.417000        1.0080           0
+    1652 WT1  1097 TIP3 H2   HT     0.417000        1.0080           0
+    1653 WT1  1098 TIP3 OH2  OT    -0.834000       15.9994           0
+    1654 WT1  1098 TIP3 H1   HT     0.417000        1.0080           0
+    1655 WT1  1098 TIP3 H2   HT     0.417000        1.0080           0
+    1656 WT1  1099 TIP3 OH2  OT    -0.834000       15.9994           0
+    1657 WT1  1099 TIP3 H1   HT     0.417000        1.0080           0
+    1658 WT1  1099 TIP3 H2   HT     0.417000        1.0080           0
+    1659 WT1  1100 TIP3 OH2  OT    -0.834000       15.9994           0
+    1660 WT1  1100 TIP3 H1   HT     0.417000        1.0080           0
+    1661 WT1  1100 TIP3 H2   HT     0.417000        1.0080           0
+    1662 WT1  1101 TIP3 OH2  OT    -0.834000       15.9994           0
+    1663 WT1  1101 TIP3 H1   HT     0.417000        1.0080           0
+    1664 WT1  1101 TIP3 H2   HT     0.417000        1.0080           0
+    1665 WT1  1102 TIP3 OH2  OT    -0.834000       15.9994           0
+    1666 WT1  1102 TIP3 H1   HT     0.417000        1.0080           0
+    1667 WT1  1102 TIP3 H2   HT     0.417000        1.0080           0
+    1668 WT1  1103 TIP3 OH2  OT    -0.834000       15.9994           0
+    1669 WT1  1103 TIP3 H1   HT     0.417000        1.0080           0
+    1670 WT1  1103 TIP3 H2   HT     0.417000        1.0080           0
+    1671 WT1  1104 TIP3 OH2  OT    -0.834000       15.9994           0
+    1672 WT1  1104 TIP3 H1   HT     0.417000        1.0080           0
+    1673 WT1  1104 TIP3 H2   HT     0.417000        1.0080           0
+    1674 WT1  1105 TIP3 OH2  OT    -0.834000       15.9994           0
+    1675 WT1  1105 TIP3 H1   HT     0.417000        1.0080           0
+    1676 WT1  1105 TIP3 H2   HT     0.417000        1.0080           0
+    1677 WT1  1107 TIP3 OH2  OT    -0.834000       15.9994           0
+    1678 WT1  1107 TIP3 H1   HT     0.417000        1.0080           0
+    1679 WT1  1107 TIP3 H2   HT     0.417000        1.0080           0
+    1680 WT1  1112 TIP3 OH2  OT    -0.834000       15.9994           0
+    1681 WT1  1112 TIP3 H1   HT     0.417000        1.0080           0
+    1682 WT1  1112 TIP3 H2   HT     0.417000        1.0080           0
+    1683 WT1  1113 TIP3 OH2  OT    -0.834000       15.9994           0
+    1684 WT1  1113 TIP3 H1   HT     0.417000        1.0080           0
+    1685 WT1  1113 TIP3 H2   HT     0.417000        1.0080           0
+    1686 WT1  1115 TIP3 OH2  OT    -0.834000       15.9994           0
+    1687 WT1  1115 TIP3 H1   HT     0.417000        1.0080           0
+    1688 WT1  1115 TIP3 H2   HT     0.417000        1.0080           0
+    1689 WT1  1116 TIP3 OH2  OT    -0.834000       15.9994           0
+    1690 WT1  1116 TIP3 H1   HT     0.417000        1.0080           0
+    1691 WT1  1116 TIP3 H2   HT     0.417000        1.0080           0
+    1692 WT1  1117 TIP3 OH2  OT    -0.834000       15.9994           0
+    1693 WT1  1117 TIP3 H1   HT     0.417000        1.0080           0
+    1694 WT1  1117 TIP3 H2   HT     0.417000        1.0080           0
+    1695 WT1  1118 TIP3 OH2  OT    -0.834000       15.9994           0
+    1696 WT1  1118 TIP3 H1   HT     0.417000        1.0080           0
+    1697 WT1  1118 TIP3 H2   HT     0.417000        1.0080           0
+    1698 WT1  1120 TIP3 OH2  OT    -0.834000       15.9994           0
+    1699 WT1  1120 TIP3 H1   HT     0.417000        1.0080           0
+    1700 WT1  1120 TIP3 H2   HT     0.417000        1.0080           0
+    1701 WT1  1121 TIP3 OH2  OT    -0.834000       15.9994           0
+    1702 WT1  1121 TIP3 H1   HT     0.417000        1.0080           0
+    1703 WT1  1121 TIP3 H2   HT     0.417000        1.0080           0
+    1704 WT1  1123 TIP3 OH2  OT    -0.834000       15.9994           0
+    1705 WT1  1123 TIP3 H1   HT     0.417000        1.0080           0
+    1706 WT1  1123 TIP3 H2   HT     0.417000        1.0080           0
+    1707 WT1  1125 TIP3 OH2  OT    -0.834000       15.9994           0
+    1708 WT1  1125 TIP3 H1   HT     0.417000        1.0080           0
+    1709 WT1  1125 TIP3 H2   HT     0.417000        1.0080           0
+    1710 WT1  1128 TIP3 OH2  OT    -0.834000       15.9994           0
+    1711 WT1  1128 TIP3 H1   HT     0.417000        1.0080           0
+    1712 WT1  1128 TIP3 H2   HT     0.417000        1.0080           0
+    1713 WT1  1134 TIP3 OH2  OT    -0.834000       15.9994           0
+    1714 WT1  1134 TIP3 H1   HT     0.417000        1.0080           0
+    1715 WT1  1134 TIP3 H2   HT     0.417000        1.0080           0
+    1716 WT1  1135 TIP3 OH2  OT    -0.834000       15.9994           0
+    1717 WT1  1135 TIP3 H1   HT     0.417000        1.0080           0
+    1718 WT1  1135 TIP3 H2   HT     0.417000        1.0080           0
+    1719 WT1  1137 TIP3 OH2  OT    -0.834000       15.9994           0
+    1720 WT1  1137 TIP3 H1   HT     0.417000        1.0080           0
+    1721 WT1  1137 TIP3 H2   HT     0.417000        1.0080           0
+    1722 WT1  1139 TIP3 OH2  OT    -0.834000       15.9994           0
+    1723 WT1  1139 TIP3 H1   HT     0.417000        1.0080           0
+    1724 WT1  1139 TIP3 H2   HT     0.417000        1.0080           0
+    1725 WT1  1140 TIP3 OH2  OT    -0.834000       15.9994           0
+    1726 WT1  1140 TIP3 H1   HT     0.417000        1.0080           0
+    1727 WT1  1140 TIP3 H2   HT     0.417000        1.0080           0
+    1728 WT1  1143 TIP3 OH2  OT    -0.834000       15.9994           0
+    1729 WT1  1143 TIP3 H1   HT     0.417000        1.0080           0
+    1730 WT1  1143 TIP3 H2   HT     0.417000        1.0080           0
+    1731 WT1  1144 TIP3 OH2  OT    -0.834000       15.9994           0
+    1732 WT1  1144 TIP3 H1   HT     0.417000        1.0080           0
+    1733 WT1  1144 TIP3 H2   HT     0.417000        1.0080           0
+    1734 WT1  1145 TIP3 OH2  OT    -0.834000       15.9994           0
+    1735 WT1  1145 TIP3 H1   HT     0.417000        1.0080           0
+    1736 WT1  1145 TIP3 H2   HT     0.417000        1.0080           0
+    1737 WT1  1147 TIP3 OH2  OT    -0.834000       15.9994           0
+    1738 WT1  1147 TIP3 H1   HT     0.417000        1.0080           0
+    1739 WT1  1147 TIP3 H2   HT     0.417000        1.0080           0
+    1740 WT1  1148 TIP3 OH2  OT    -0.834000       15.9994           0
+    1741 WT1  1148 TIP3 H1   HT     0.417000        1.0080           0
+    1742 WT1  1148 TIP3 H2   HT     0.417000        1.0080           0
+    1743 WT1  1150 TIP3 OH2  OT    -0.834000       15.9994           0
+    1744 WT1  1150 TIP3 H1   HT     0.417000        1.0080           0
+    1745 WT1  1150 TIP3 H2   HT     0.417000        1.0080           0
+    1746 WT1  1155 TIP3 OH2  OT    -0.834000       15.9994           0
+    1747 WT1  1155 TIP3 H1   HT     0.417000        1.0080           0
+    1748 WT1  1155 TIP3 H2   HT     0.417000        1.0080           0
+    1749 WT1  1157 TIP3 OH2  OT    -0.834000       15.9994           0
+    1750 WT1  1157 TIP3 H1   HT     0.417000        1.0080           0
+    1751 WT1  1157 TIP3 H2   HT     0.417000        1.0080           0
+    1752 WT1  1158 TIP3 OH2  OT    -0.834000       15.9994           0
+    1753 WT1  1158 TIP3 H1   HT     0.417000        1.0080           0
+    1754 WT1  1158 TIP3 H2   HT     0.417000        1.0080           0
+    1755 WT1  1160 TIP3 OH2  OT    -0.834000       15.9994           0
+    1756 WT1  1160 TIP3 H1   HT     0.417000        1.0080           0
+    1757 WT1  1160 TIP3 H2   HT     0.417000        1.0080           0
+    1758 WT1  1161 TIP3 OH2  OT    -0.834000       15.9994           0
+    1759 WT1  1161 TIP3 H1   HT     0.417000        1.0080           0
+    1760 WT1  1161 TIP3 H2   HT     0.417000        1.0080           0
+    1761 WT1  1162 TIP3 OH2  OT    -0.834000       15.9994           0
+    1762 WT1  1162 TIP3 H1   HT     0.417000        1.0080           0
+    1763 WT1  1162 TIP3 H2   HT     0.417000        1.0080           0
+    1764 WT1  1163 TIP3 OH2  OT    -0.834000       15.9994           0
+    1765 WT1  1163 TIP3 H1   HT     0.417000        1.0080           0
+    1766 WT1  1163 TIP3 H2   HT     0.417000        1.0080           0
+    1767 WT1  1164 TIP3 OH2  OT    -0.834000       15.9994           0
+    1768 WT1  1164 TIP3 H1   HT     0.417000        1.0080           0
+    1769 WT1  1164 TIP3 H2   HT     0.417000        1.0080           0
+    1770 WT1  1166 TIP3 OH2  OT    -0.834000       15.9994           0
+    1771 WT1  1166 TIP3 H1   HT     0.417000        1.0080           0
+    1772 WT1  1166 TIP3 H2   HT     0.417000        1.0080           0
+    1773 WT1  1167 TIP3 OH2  OT    -0.834000       15.9994           0
+    1774 WT1  1167 TIP3 H1   HT     0.417000        1.0080           0
+    1775 WT1  1167 TIP3 H2   HT     0.417000        1.0080           0
+    1776 WT1  1168 TIP3 OH2  OT    -0.834000       15.9994           0
+    1777 WT1  1168 TIP3 H1   HT     0.417000        1.0080           0
+    1778 WT1  1168 TIP3 H2   HT     0.417000        1.0080           0
+    1779 WT1  1177 TIP3 OH2  OT    -0.834000       15.9994           0
+    1780 WT1  1177 TIP3 H1   HT     0.417000        1.0080           0
+    1781 WT1  1177 TIP3 H2   HT     0.417000        1.0080           0
+    1782 WT1  1178 TIP3 OH2  OT    -0.834000       15.9994           0
+    1783 WT1  1178 TIP3 H1   HT     0.417000        1.0080           0
+    1784 WT1  1178 TIP3 H2   HT     0.417000        1.0080           0
+    1785 WT1  1179 TIP3 OH2  OT    -0.834000       15.9994           0
+    1786 WT1  1179 TIP3 H1   HT     0.417000        1.0080           0
+    1787 WT1  1179 TIP3 H2   HT     0.417000        1.0080           0
+    1788 WT1  1180 TIP3 OH2  OT    -0.834000       15.9994           0
+    1789 WT1  1180 TIP3 H1   HT     0.417000        1.0080           0
+    1790 WT1  1180 TIP3 H2   HT     0.417000        1.0080           0
+    1791 WT1  1181 TIP3 OH2  OT    -0.834000       15.9994           0
+    1792 WT1  1181 TIP3 H1   HT     0.417000        1.0080           0
+    1793 WT1  1181 TIP3 H2   HT     0.417000        1.0080           0
+    1794 WT1  1182 TIP3 OH2  OT    -0.834000       15.9994           0
+    1795 WT1  1182 TIP3 H1   HT     0.417000        1.0080           0
+    1796 WT1  1182 TIP3 H2   HT     0.417000        1.0080           0
+    1797 WT1  1183 TIP3 OH2  OT    -0.834000       15.9994           0
+    1798 WT1  1183 TIP3 H1   HT     0.417000        1.0080           0
+    1799 WT1  1183 TIP3 H2   HT     0.417000        1.0080           0
+    1800 WT1  1184 TIP3 OH2  OT    -0.834000       15.9994           0
+    1801 WT1  1184 TIP3 H1   HT     0.417000        1.0080           0
+    1802 WT1  1184 TIP3 H2   HT     0.417000        1.0080           0
+    1803 WT1  1186 TIP3 OH2  OT    -0.834000       15.9994           0
+    1804 WT1  1186 TIP3 H1   HT     0.417000        1.0080           0
+    1805 WT1  1186 TIP3 H2   HT     0.417000        1.0080           0
+    1806 WT1  1187 TIP3 OH2  OT    -0.834000       15.9994           0
+    1807 WT1  1187 TIP3 H1   HT     0.417000        1.0080           0
+    1808 WT1  1187 TIP3 H2   HT     0.417000        1.0080           0
+    1809 WT1  1188 TIP3 OH2  OT    -0.834000       15.9994           0
+    1810 WT1  1188 TIP3 H1   HT     0.417000        1.0080           0
+    1811 WT1  1188 TIP3 H2   HT     0.417000        1.0080           0
+    1812 WT1  1194 TIP3 OH2  OT    -0.834000       15.9994           0
+    1813 WT1  1194 TIP3 H1   HT     0.417000        1.0080           0
+    1814 WT1  1194 TIP3 H2   HT     0.417000        1.0080           0
+    1815 WT1  1197 TIP3 OH2  OT    -0.834000       15.9994           0
+    1816 WT1  1197 TIP3 H1   HT     0.417000        1.0080           0
+    1817 WT1  1197 TIP3 H2   HT     0.417000        1.0080           0
+    1818 WT1  1200 TIP3 OH2  OT    -0.834000       15.9994           0
+    1819 WT1  1200 TIP3 H1   HT     0.417000        1.0080           0
+    1820 WT1  1200 TIP3 H2   HT     0.417000        1.0080           0
+    1821 WT1  1201 TIP3 OH2  OT    -0.834000       15.9994           0
+    1822 WT1  1201 TIP3 H1   HT     0.417000        1.0080           0
+    1823 WT1  1201 TIP3 H2   HT     0.417000        1.0080           0
+    1824 WT1  1204 TIP3 OH2  OT    -0.834000       15.9994           0
+    1825 WT1  1204 TIP3 H1   HT     0.417000        1.0080           0
+    1826 WT1  1204 TIP3 H2   HT     0.417000        1.0080           0
+    1827 WT1  1206 TIP3 OH2  OT    -0.834000       15.9994           0
+    1828 WT1  1206 TIP3 H1   HT     0.417000        1.0080           0
+    1829 WT1  1206 TIP3 H2   HT     0.417000        1.0080           0
+    1830 WT1  1207 TIP3 OH2  OT    -0.834000       15.9994           0
+    1831 WT1  1207 TIP3 H1   HT     0.417000        1.0080           0
+    1832 WT1  1207 TIP3 H2   HT     0.417000        1.0080           0
+    1833 WT1  1211 TIP3 OH2  OT    -0.834000       15.9994           0
+    1834 WT1  1211 TIP3 H1   HT     0.417000        1.0080           0
+    1835 WT1  1211 TIP3 H2   HT     0.417000        1.0080           0
+    1836 WT1  1212 TIP3 OH2  OT    -0.834000       15.9994           0
+    1837 WT1  1212 TIP3 H1   HT     0.417000        1.0080           0
+    1838 WT1  1212 TIP3 H2   HT     0.417000        1.0080           0
+    1839 WT1  1214 TIP3 OH2  OT    -0.834000       15.9994           0
+    1840 WT1  1214 TIP3 H1   HT     0.417000        1.0080           0
+    1841 WT1  1214 TIP3 H2   HT     0.417000        1.0080           0
+    1842 WT1  1215 TIP3 OH2  OT    -0.834000       15.9994           0
+    1843 WT1  1215 TIP3 H1   HT     0.417000        1.0080           0
+    1844 WT1  1215 TIP3 H2   HT     0.417000        1.0080           0
+    1845 WT1  1217 TIP3 OH2  OT    -0.834000       15.9994           0
+    1846 WT1  1217 TIP3 H1   HT     0.417000        1.0080           0
+    1847 WT1  1217 TIP3 H2   HT     0.417000        1.0080           0
+    1848 WT1  1219 TIP3 OH2  OT    -0.834000       15.9994           0
+    1849 WT1  1219 TIP3 H1   HT     0.417000        1.0080           0
+    1850 WT1  1219 TIP3 H2   HT     0.417000        1.0080           0
+    1851 WT1  1220 TIP3 OH2  OT    -0.834000       15.9994           0
+    1852 WT1  1220 TIP3 H1   HT     0.417000        1.0080           0
+    1853 WT1  1220 TIP3 H2   HT     0.417000        1.0080           0
+    1854 WT1  1222 TIP3 OH2  OT    -0.834000       15.9994           0
+    1855 WT1  1222 TIP3 H1   HT     0.417000        1.0080           0
+    1856 WT1  1222 TIP3 H2   HT     0.417000        1.0080           0
+    1857 WT1  1223 TIP3 OH2  OT    -0.834000       15.9994           0
+    1858 WT1  1223 TIP3 H1   HT     0.417000        1.0080           0
+    1859 WT1  1223 TIP3 H2   HT     0.417000        1.0080           0
+    1860 WT1  1224 TIP3 OH2  OT    -0.834000       15.9994           0
+    1861 WT1  1224 TIP3 H1   HT     0.417000        1.0080           0
+    1862 WT1  1224 TIP3 H2   HT     0.417000        1.0080           0
+    1863 WT1  1225 TIP3 OH2  OT    -0.834000       15.9994           0
+    1864 WT1  1225 TIP3 H1   HT     0.417000        1.0080           0
+    1865 WT1  1225 TIP3 H2   HT     0.417000        1.0080           0
+    1866 WT1  1226 TIP3 OH2  OT    -0.834000       15.9994           0
+    1867 WT1  1226 TIP3 H1   HT     0.417000        1.0080           0
+    1868 WT1  1226 TIP3 H2   HT     0.417000        1.0080           0
+    1869 WT1  1229 TIP3 OH2  OT    -0.834000       15.9994           0
+    1870 WT1  1229 TIP3 H1   HT     0.417000        1.0080           0
+    1871 WT1  1229 TIP3 H2   HT     0.417000        1.0080           0
+    1872 WT1  1230 TIP3 OH2  OT    -0.834000       15.9994           0
+    1873 WT1  1230 TIP3 H1   HT     0.417000        1.0080           0
+    1874 WT1  1230 TIP3 H2   HT     0.417000        1.0080           0
+    1875 WT1  1234 TIP3 OH2  OT    -0.834000       15.9994           0
+    1876 WT1  1234 TIP3 H1   HT     0.417000        1.0080           0
+    1877 WT1  1234 TIP3 H2   HT     0.417000        1.0080           0
+    1878 WT1  1240 TIP3 OH2  OT    -0.834000       15.9994           0
+    1879 WT1  1240 TIP3 H1   HT     0.417000        1.0080           0
+    1880 WT1  1240 TIP3 H2   HT     0.417000        1.0080           0
+    1881 WT1  1242 TIP3 OH2  OT    -0.834000       15.9994           0
+    1882 WT1  1242 TIP3 H1   HT     0.417000        1.0080           0
+    1883 WT1  1242 TIP3 H2   HT     0.417000        1.0080           0
+    1884 WT1  1244 TIP3 OH2  OT    -0.834000       15.9994           0
+    1885 WT1  1244 TIP3 H1   HT     0.417000        1.0080           0
+    1886 WT1  1244 TIP3 H2   HT     0.417000        1.0080           0
+    1887 WT1  1247 TIP3 OH2  OT    -0.834000       15.9994           0
+    1888 WT1  1247 TIP3 H1   HT     0.417000        1.0080           0
+    1889 WT1  1247 TIP3 H2   HT     0.417000        1.0080           0
+    1890 WT1  1248 TIP3 OH2  OT    -0.834000       15.9994           0
+    1891 WT1  1248 TIP3 H1   HT     0.417000        1.0080           0
+    1892 WT1  1248 TIP3 H2   HT     0.417000        1.0080           0
+    1893 WT1  1249 TIP3 OH2  OT    -0.834000       15.9994           0
+    1894 WT1  1249 TIP3 H1   HT     0.417000        1.0080           0
+    1895 WT1  1249 TIP3 H2   HT     0.417000        1.0080           0
+    1896 WT1  1251 TIP3 OH2  OT    -0.834000       15.9994           0
+    1897 WT1  1251 TIP3 H1   HT     0.417000        1.0080           0
+    1898 WT1  1251 TIP3 H2   HT     0.417000        1.0080           0
+    1899 WT1  1256 TIP3 OH2  OT    -0.834000       15.9994           0
+    1900 WT1  1256 TIP3 H1   HT     0.417000        1.0080           0
+    1901 WT1  1256 TIP3 H2   HT     0.417000        1.0080           0
+    1902 WT1  1258 TIP3 OH2  OT    -0.834000       15.9994           0
+    1903 WT1  1258 TIP3 H1   HT     0.417000        1.0080           0
+    1904 WT1  1258 TIP3 H2   HT     0.417000        1.0080           0
+    1905 WT1  1263 TIP3 OH2  OT    -0.834000       15.9994           0
+    1906 WT1  1263 TIP3 H1   HT     0.417000        1.0080           0
+    1907 WT1  1263 TIP3 H2   HT     0.417000        1.0080           0
+    1908 WT1  1265 TIP3 OH2  OT    -0.834000       15.9994           0
+    1909 WT1  1265 TIP3 H1   HT     0.417000        1.0080           0
+    1910 WT1  1265 TIP3 H2   HT     0.417000        1.0080           0
+    1911 WT1  1266 TIP3 OH2  OT    -0.834000       15.9994           0
+    1912 WT1  1266 TIP3 H1   HT     0.417000        1.0080           0
+    1913 WT1  1266 TIP3 H2   HT     0.417000        1.0080           0
+    1914 WT1  1267 TIP3 OH2  OT    -0.834000       15.9994           0
+    1915 WT1  1267 TIP3 H1   HT     0.417000        1.0080           0
+    1916 WT1  1267 TIP3 H2   HT     0.417000        1.0080           0
+    1917 WT1  1269 TIP3 OH2  OT    -0.834000       15.9994           0
+    1918 WT1  1269 TIP3 H1   HT     0.417000        1.0080           0
+    1919 WT1  1269 TIP3 H2   HT     0.417000        1.0080           0
+    1920 WT1  1270 TIP3 OH2  OT    -0.834000       15.9994           0
+    1921 WT1  1270 TIP3 H1   HT     0.417000        1.0080           0
+    1922 WT1  1270 TIP3 H2   HT     0.417000        1.0080           0
+    1923 WT1  1272 TIP3 OH2  OT    -0.834000       15.9994           0
+    1924 WT1  1272 TIP3 H1   HT     0.417000        1.0080           0
+    1925 WT1  1272 TIP3 H2   HT     0.417000        1.0080           0
+    1926 WT1  1274 TIP3 OH2  OT    -0.834000       15.9994           0
+    1927 WT1  1274 TIP3 H1   HT     0.417000        1.0080           0
+    1928 WT1  1274 TIP3 H2   HT     0.417000        1.0080           0
+    1929 WT1  1278 TIP3 OH2  OT    -0.834000       15.9994           0
+    1930 WT1  1278 TIP3 H1   HT     0.417000        1.0080           0
+    1931 WT1  1278 TIP3 H2   HT     0.417000        1.0080           0
+    1932 WT1  1281 TIP3 OH2  OT    -0.834000       15.9994           0
+    1933 WT1  1281 TIP3 H1   HT     0.417000        1.0080           0
+    1934 WT1  1281 TIP3 H2   HT     0.417000        1.0080           0
+    1935 WT1  1284 TIP3 OH2  OT    -0.834000       15.9994           0
+    1936 WT1  1284 TIP3 H1   HT     0.417000        1.0080           0
+    1937 WT1  1284 TIP3 H2   HT     0.417000        1.0080           0
+    1938 WT1  1285 TIP3 OH2  OT    -0.834000       15.9994           0
+    1939 WT1  1285 TIP3 H1   HT     0.417000        1.0080           0
+    1940 WT1  1285 TIP3 H2   HT     0.417000        1.0080           0
+    1941 WT1  1287 TIP3 OH2  OT    -0.834000       15.9994           0
+    1942 WT1  1287 TIP3 H1   HT     0.417000        1.0080           0
+    1943 WT1  1287 TIP3 H2   HT     0.417000        1.0080           0
+    1944 WT1  1289 TIP3 OH2  OT    -0.834000       15.9994           0
+    1945 WT1  1289 TIP3 H1   HT     0.417000        1.0080           0
+    1946 WT1  1289 TIP3 H2   HT     0.417000        1.0080           0
+    1947 WT1  1290 TIP3 OH2  OT    -0.834000       15.9994           0
+    1948 WT1  1290 TIP3 H1   HT     0.417000        1.0080           0
+    1949 WT1  1290 TIP3 H2   HT     0.417000        1.0080           0
+    1950 WT1  1291 TIP3 OH2  OT    -0.834000       15.9994           0
+    1951 WT1  1291 TIP3 H1   HT     0.417000        1.0080           0
+    1952 WT1  1291 TIP3 H2   HT     0.417000        1.0080           0
+    1953 WT1  1293 TIP3 OH2  OT    -0.834000       15.9994           0
+    1954 WT1  1293 TIP3 H1   HT     0.417000        1.0080           0
+    1955 WT1  1293 TIP3 H2   HT     0.417000        1.0080           0
+    1956 WT1  1295 TIP3 OH2  OT    -0.834000       15.9994           0
+    1957 WT1  1295 TIP3 H1   HT     0.417000        1.0080           0
+    1958 WT1  1295 TIP3 H2   HT     0.417000        1.0080           0
+    1959 WT1  1297 TIP3 OH2  OT    -0.834000       15.9994           0
+    1960 WT1  1297 TIP3 H1   HT     0.417000        1.0080           0
+    1961 WT1  1297 TIP3 H2   HT     0.417000        1.0080           0
+    1962 WT1  1298 TIP3 OH2  OT    -0.834000       15.9994           0
+    1963 WT1  1298 TIP3 H1   HT     0.417000        1.0080           0
+    1964 WT1  1298 TIP3 H2   HT     0.417000        1.0080           0
+    1965 WT1  1301 TIP3 OH2  OT    -0.834000       15.9994           0
+    1966 WT1  1301 TIP3 H1   HT     0.417000        1.0080           0
+    1967 WT1  1301 TIP3 H2   HT     0.417000        1.0080           0
+    1968 WT1  1303 TIP3 OH2  OT    -0.834000       15.9994           0
+    1969 WT1  1303 TIP3 H1   HT     0.417000        1.0080           0
+    1970 WT1  1303 TIP3 H2   HT     0.417000        1.0080           0
+    1971 WT1  1306 TIP3 OH2  OT    -0.834000       15.9994           0
+    1972 WT1  1306 TIP3 H1   HT     0.417000        1.0080           0
+    1973 WT1  1306 TIP3 H2   HT     0.417000        1.0080           0
+    1974 WT1  1307 TIP3 OH2  OT    -0.834000       15.9994           0
+    1975 WT1  1307 TIP3 H1   HT     0.417000        1.0080           0
+    1976 WT1  1307 TIP3 H2   HT     0.417000        1.0080           0
+    1977 WT1  1308 TIP3 OH2  OT    -0.834000       15.9994           0
+    1978 WT1  1308 TIP3 H1   HT     0.417000        1.0080           0
+    1979 WT1  1308 TIP3 H2   HT     0.417000        1.0080           0
+    1980 WT1  1309 TIP3 OH2  OT    -0.834000       15.9994           0
+    1981 WT1  1309 TIP3 H1   HT     0.417000        1.0080           0
+    1982 WT1  1309 TIP3 H2   HT     0.417000        1.0080           0
+    1983 WT1  1311 TIP3 OH2  OT    -0.834000       15.9994           0
+    1984 WT1  1311 TIP3 H1   HT     0.417000        1.0080           0
+    1985 WT1  1311 TIP3 H2   HT     0.417000        1.0080           0
+    1986 WT1  1312 TIP3 OH2  OT    -0.834000       15.9994           0
+    1987 WT1  1312 TIP3 H1   HT     0.417000        1.0080           0
+    1988 WT1  1312 TIP3 H2   HT     0.417000        1.0080           0
+    1989 WT1  1313 TIP3 OH2  OT    -0.834000       15.9994           0
+    1990 WT1  1313 TIP3 H1   HT     0.417000        1.0080           0
+    1991 WT1  1313 TIP3 H2   HT     0.417000        1.0080           0
+    1992 WT1  1316 TIP3 OH2  OT    -0.834000       15.9994           0
+    1993 WT1  1316 TIP3 H1   HT     0.417000        1.0080           0
+    1994 WT1  1316 TIP3 H2   HT     0.417000        1.0080           0
+    1995 WT1  1317 TIP3 OH2  OT    -0.834000       15.9994           0
+    1996 WT1  1317 TIP3 H1   HT     0.417000        1.0080           0
+    1997 WT1  1317 TIP3 H2   HT     0.417000        1.0080           0
+    1998 WT1  1324 TIP3 OH2  OT    -0.834000       15.9994           0
+    1999 WT1  1324 TIP3 H1   HT     0.417000        1.0080           0
+    2000 WT1  1324 TIP3 H2   HT     0.417000        1.0080           0
+    2001 WT1  1326 TIP3 OH2  OT    -0.834000       15.9994           0
+    2002 WT1  1326 TIP3 H1   HT     0.417000        1.0080           0
+    2003 WT1  1326 TIP3 H2   HT     0.417000        1.0080           0
+    2004 WT1  1327 TIP3 OH2  OT    -0.834000       15.9994           0
+    2005 WT1  1327 TIP3 H1   HT     0.417000        1.0080           0
+    2006 WT1  1327 TIP3 H2   HT     0.417000        1.0080           0
+    2007 WT1  1328 TIP3 OH2  OT    -0.834000       15.9994           0
+    2008 WT1  1328 TIP3 H1   HT     0.417000        1.0080           0
+    2009 WT1  1328 TIP3 H2   HT     0.417000        1.0080           0
+    2010 WT1  1329 TIP3 OH2  OT    -0.834000       15.9994           0
+    2011 WT1  1329 TIP3 H1   HT     0.417000        1.0080           0
+    2012 WT1  1329 TIP3 H2   HT     0.417000        1.0080           0
+    2013 WT1  1330 TIP3 OH2  OT    -0.834000       15.9994           0
+    2014 WT1  1330 TIP3 H1   HT     0.417000        1.0080           0
+    2015 WT1  1330 TIP3 H2   HT     0.417000        1.0080           0
+    2016 WT1  1332 TIP3 OH2  OT    -0.834000       15.9994           0
+    2017 WT1  1332 TIP3 H1   HT     0.417000        1.0080           0
+    2018 WT1  1332 TIP3 H2   HT     0.417000        1.0080           0
+    2019 WT1  1333 TIP3 OH2  OT    -0.834000       15.9994           0
+    2020 WT1  1333 TIP3 H1   HT     0.417000        1.0080           0
+    2021 WT1  1333 TIP3 H2   HT     0.417000        1.0080           0
+    2022 WT1  1334 TIP3 OH2  OT    -0.834000       15.9994           0
+    2023 WT1  1334 TIP3 H1   HT     0.417000        1.0080           0
+    2024 WT1  1334 TIP3 H2   HT     0.417000        1.0080           0
+    2025 WT1  1335 TIP3 OH2  OT    -0.834000       15.9994           0
+    2026 WT1  1335 TIP3 H1   HT     0.417000        1.0080           0
+    2027 WT1  1335 TIP3 H2   HT     0.417000        1.0080           0
+    2028 WT1  1336 TIP3 OH2  OT    -0.834000       15.9994           0
+    2029 WT1  1336 TIP3 H1   HT     0.417000        1.0080           0
+    2030 WT1  1336 TIP3 H2   HT     0.417000        1.0080           0
+    2031 WT1  1337 TIP3 OH2  OT    -0.834000       15.9994           0
+    2032 WT1  1337 TIP3 H1   HT     0.417000        1.0080           0
+    2033 WT1  1337 TIP3 H2   HT     0.417000        1.0080           0
+    2034 WT1  1344 TIP3 OH2  OT    -0.834000       15.9994           0
+    2035 WT1  1344 TIP3 H1   HT     0.417000        1.0080           0
+    2036 WT1  1344 TIP3 H2   HT     0.417000        1.0080           0
+    2037 WT1  1346 TIP3 OH2  OT    -0.834000       15.9994           0
+    2038 WT1  1346 TIP3 H1   HT     0.417000        1.0080           0
+    2039 WT1  1346 TIP3 H2   HT     0.417000        1.0080           0
+    2040 WT1  1347 TIP3 OH2  OT    -0.834000       15.9994           0
+    2041 WT1  1347 TIP3 H1   HT     0.417000        1.0080           0
+    2042 WT1  1347 TIP3 H2   HT     0.417000        1.0080           0
+    2043 WT1  1349 TIP3 OH2  OT    -0.834000       15.9994           0
+    2044 WT1  1349 TIP3 H1   HT     0.417000        1.0080           0
+    2045 WT1  1349 TIP3 H2   HT     0.417000        1.0080           0
+    2046 WT1  1352 TIP3 OH2  OT    -0.834000       15.9994           0
+    2047 WT1  1352 TIP3 H1   HT     0.417000        1.0080           0
+    2048 WT1  1352 TIP3 H2   HT     0.417000        1.0080           0
+    2049 WT1  1353 TIP3 OH2  OT    -0.834000       15.9994           0
+    2050 WT1  1353 TIP3 H1   HT     0.417000        1.0080           0
+    2051 WT1  1353 TIP3 H2   HT     0.417000        1.0080           0
+    2052 WT1  1354 TIP3 OH2  OT    -0.834000       15.9994           0
+    2053 WT1  1354 TIP3 H1   HT     0.417000        1.0080           0
+    2054 WT1  1354 TIP3 H2   HT     0.417000        1.0080           0
+    2055 WT1  1355 TIP3 OH2  OT    -0.834000       15.9994           0
+    2056 WT1  1355 TIP3 H1   HT     0.417000        1.0080           0
+    2057 WT1  1355 TIP3 H2   HT     0.417000        1.0080           0
+    2058 WT1  1356 TIP3 OH2  OT    -0.834000       15.9994           0
+    2059 WT1  1356 TIP3 H1   HT     0.417000        1.0080           0
+    2060 WT1  1356 TIP3 H2   HT     0.417000        1.0080           0
+    2061 WT1  1357 TIP3 OH2  OT    -0.834000       15.9994           0
+    2062 WT1  1357 TIP3 H1   HT     0.417000        1.0080           0
+    2063 WT1  1357 TIP3 H2   HT     0.417000        1.0080           0
+    2064 WT1  1361 TIP3 OH2  OT    -0.834000       15.9994           0
+    2065 WT1  1361 TIP3 H1   HT     0.417000        1.0080           0
+    2066 WT1  1361 TIP3 H2   HT     0.417000        1.0080           0
+    2067 WT1  1367 TIP3 OH2  OT    -0.834000       15.9994           0
+    2068 WT1  1367 TIP3 H1   HT     0.417000        1.0080           0
+    2069 WT1  1367 TIP3 H2   HT     0.417000        1.0080           0
+    2070 WT1  1368 TIP3 OH2  OT    -0.834000       15.9994           0
+    2071 WT1  1368 TIP3 H1   HT     0.417000        1.0080           0
+    2072 WT1  1368 TIP3 H2   HT     0.417000        1.0080           0
+    2073 WT1  1370 TIP3 OH2  OT    -0.834000       15.9994           0
+    2074 WT1  1370 TIP3 H1   HT     0.417000        1.0080           0
+    2075 WT1  1370 TIP3 H2   HT     0.417000        1.0080           0
+    2076 WT1  1371 TIP3 OH2  OT    -0.834000       15.9994           0
+    2077 WT1  1371 TIP3 H1   HT     0.417000        1.0080           0
+    2078 WT1  1371 TIP3 H2   HT     0.417000        1.0080           0
+    2079 WT1  1372 TIP3 OH2  OT    -0.834000       15.9994           0
+    2080 WT1  1372 TIP3 H1   HT     0.417000        1.0080           0
+    2081 WT1  1372 TIP3 H2   HT     0.417000        1.0080           0
+    2082 WT1  1373 TIP3 OH2  OT    -0.834000       15.9994           0
+    2083 WT1  1373 TIP3 H1   HT     0.417000        1.0080           0
+    2084 WT1  1373 TIP3 H2   HT     0.417000        1.0080           0
+    2085 WT1  1374 TIP3 OH2  OT    -0.834000       15.9994           0
+    2086 WT1  1374 TIP3 H1   HT     0.417000        1.0080           0
+    2087 WT1  1374 TIP3 H2   HT     0.417000        1.0080           0
+    2088 WT1  1376 TIP3 OH2  OT    -0.834000       15.9994           0
+    2089 WT1  1376 TIP3 H1   HT     0.417000        1.0080           0
+    2090 WT1  1376 TIP3 H2   HT     0.417000        1.0080           0
+    2091 WT1  1379 TIP3 OH2  OT    -0.834000       15.9994           0
+    2092 WT1  1379 TIP3 H1   HT     0.417000        1.0080           0
+    2093 WT1  1379 TIP3 H2   HT     0.417000        1.0080           0
+    2094 WT1  1380 TIP3 OH2  OT    -0.834000       15.9994           0
+    2095 WT1  1380 TIP3 H1   HT     0.417000        1.0080           0
+    2096 WT1  1380 TIP3 H2   HT     0.417000        1.0080           0
+    2097 WT1  1387 TIP3 OH2  OT    -0.834000       15.9994           0
+    2098 WT1  1387 TIP3 H1   HT     0.417000        1.0080           0
+    2099 WT1  1387 TIP3 H2   HT     0.417000        1.0080           0
+    2100 WT1  1388 TIP3 OH2  OT    -0.834000       15.9994           0
+    2101 WT1  1388 TIP3 H1   HT     0.417000        1.0080           0
+    2102 WT1  1388 TIP3 H2   HT     0.417000        1.0080           0
+    2103 WT1  1389 TIP3 OH2  OT    -0.834000       15.9994           0
+    2104 WT1  1389 TIP3 H1   HT     0.417000        1.0080           0
+    2105 WT1  1389 TIP3 H2   HT     0.417000        1.0080           0
+    2106 WT1  1392 TIP3 OH2  OT    -0.834000       15.9994           0
+    2107 WT1  1392 TIP3 H1   HT     0.417000        1.0080           0
+    2108 WT1  1392 TIP3 H2   HT     0.417000        1.0080           0
+    2109 WT1  1394 TIP3 OH2  OT    -0.834000       15.9994           0
+    2110 WT1  1394 TIP3 H1   HT     0.417000        1.0080           0
+    2111 WT1  1394 TIP3 H2   HT     0.417000        1.0080           0
+    2112 WT1  1395 TIP3 OH2  OT    -0.834000       15.9994           0
+    2113 WT1  1395 TIP3 H1   HT     0.417000        1.0080           0
+    2114 WT1  1395 TIP3 H2   HT     0.417000        1.0080           0
+    2115 WT1  1396 TIP3 OH2  OT    -0.834000       15.9994           0
+    2116 WT1  1396 TIP3 H1   HT     0.417000        1.0080           0
+    2117 WT1  1396 TIP3 H2   HT     0.417000        1.0080           0
+    2118 WT1  1398 TIP3 OH2  OT    -0.834000       15.9994           0
+    2119 WT1  1398 TIP3 H1   HT     0.417000        1.0080           0
+    2120 WT1  1398 TIP3 H2   HT     0.417000        1.0080           0
+    2121 WT1  1401 TIP3 OH2  OT    -0.834000       15.9994           0
+    2122 WT1  1401 TIP3 H1   HT     0.417000        1.0080           0
+    2123 WT1  1401 TIP3 H2   HT     0.417000        1.0080           0
+    2124 WT1  1405 TIP3 OH2  OT    -0.834000       15.9994           0
+    2125 WT1  1405 TIP3 H1   HT     0.417000        1.0080           0
+    2126 WT1  1405 TIP3 H2   HT     0.417000        1.0080           0
+    2127 WT1  1407 TIP3 OH2  OT    -0.834000       15.9994           0
+    2128 WT1  1407 TIP3 H1   HT     0.417000        1.0080           0
+    2129 WT1  1407 TIP3 H2   HT     0.417000        1.0080           0
+    2130 WT1  1408 TIP3 OH2  OT    -0.834000       15.9994           0
+    2131 WT1  1408 TIP3 H1   HT     0.417000        1.0080           0
+    2132 WT1  1408 TIP3 H2   HT     0.417000        1.0080           0
+    2133 WT1  1411 TIP3 OH2  OT    -0.834000       15.9994           0
+    2134 WT1  1411 TIP3 H1   HT     0.417000        1.0080           0
+    2135 WT1  1411 TIP3 H2   HT     0.417000        1.0080           0
+    2136 WT1  1412 TIP3 OH2  OT    -0.834000       15.9994           0
+    2137 WT1  1412 TIP3 H1   HT     0.417000        1.0080           0
+    2138 WT1  1412 TIP3 H2   HT     0.417000        1.0080           0
+    2139 WT1  1413 TIP3 OH2  OT    -0.834000       15.9994           0
+    2140 WT1  1413 TIP3 H1   HT     0.417000        1.0080           0
+    2141 WT1  1413 TIP3 H2   HT     0.417000        1.0080           0
+    2142 WT1  1414 TIP3 OH2  OT    -0.834000       15.9994           0
+    2143 WT1  1414 TIP3 H1   HT     0.417000        1.0080           0
+    2144 WT1  1414 TIP3 H2   HT     0.417000        1.0080           0
+    2145 WT1  1415 TIP3 OH2  OT    -0.834000       15.9994           0
+    2146 WT1  1415 TIP3 H1   HT     0.417000        1.0080           0
+    2147 WT1  1415 TIP3 H2   HT     0.417000        1.0080           0
+    2148 WT1  1416 TIP3 OH2  OT    -0.834000       15.9994           0
+    2149 WT1  1416 TIP3 H1   HT     0.417000        1.0080           0
+    2150 WT1  1416 TIP3 H2   HT     0.417000        1.0080           0
+    2151 WT1  1418 TIP3 OH2  OT    -0.834000       15.9994           0
+    2152 WT1  1418 TIP3 H1   HT     0.417000        1.0080           0
+    2153 WT1  1418 TIP3 H2   HT     0.417000        1.0080           0
+    2154 WT1  1419 TIP3 OH2  OT    -0.834000       15.9994           0
+    2155 WT1  1419 TIP3 H1   HT     0.417000        1.0080           0
+    2156 WT1  1419 TIP3 H2   HT     0.417000        1.0080           0
+    2157 WT1  1421 TIP3 OH2  OT    -0.834000       15.9994           0
+    2158 WT1  1421 TIP3 H1   HT     0.417000        1.0080           0
+    2159 WT1  1421 TIP3 H2   HT     0.417000        1.0080           0
+    2160 WT1  1428 TIP3 OH2  OT    -0.834000       15.9994           0
+    2161 WT1  1428 TIP3 H1   HT     0.417000        1.0080           0
+    2162 WT1  1428 TIP3 H2   HT     0.417000        1.0080           0
+    2163 WT1  1429 TIP3 OH2  OT    -0.834000       15.9994           0
+    2164 WT1  1429 TIP3 H1   HT     0.417000        1.0080           0
+    2165 WT1  1429 TIP3 H2   HT     0.417000        1.0080           0
+    2166 WT1  1430 TIP3 OH2  OT    -0.834000       15.9994           0
+    2167 WT1  1430 TIP3 H1   HT     0.417000        1.0080           0
+    2168 WT1  1430 TIP3 H2   HT     0.417000        1.0080           0
+    2169 WT1  1431 TIP3 OH2  OT    -0.834000       15.9994           0
+    2170 WT1  1431 TIP3 H1   HT     0.417000        1.0080           0
+    2171 WT1  1431 TIP3 H2   HT     0.417000        1.0080           0
+    2172 WT1  1433 TIP3 OH2  OT    -0.834000       15.9994           0
+    2173 WT1  1433 TIP3 H1   HT     0.417000        1.0080           0
+    2174 WT1  1433 TIP3 H2   HT     0.417000        1.0080           0
+    2175 WT1  1435 TIP3 OH2  OT    -0.834000       15.9994           0
+    2176 WT1  1435 TIP3 H1   HT     0.417000        1.0080           0
+    2177 WT1  1435 TIP3 H2   HT     0.417000        1.0080           0
+    2178 WT1  1436 TIP3 OH2  OT    -0.834000       15.9994           0
+    2179 WT1  1436 TIP3 H1   HT     0.417000        1.0080           0
+    2180 WT1  1436 TIP3 H2   HT     0.417000        1.0080           0
+    2181 WT1  1437 TIP3 OH2  OT    -0.834000       15.9994           0
+    2182 WT1  1437 TIP3 H1   HT     0.417000        1.0080           0
+    2183 WT1  1437 TIP3 H2   HT     0.417000        1.0080           0
+    2184 WT1  1439 TIP3 OH2  OT    -0.834000       15.9994           0
+    2185 WT1  1439 TIP3 H1   HT     0.417000        1.0080           0
+    2186 WT1  1439 TIP3 H2   HT     0.417000        1.0080           0
+    2187 WT1  1440 TIP3 OH2  OT    -0.834000       15.9994           0
+    2188 WT1  1440 TIP3 H1   HT     0.417000        1.0080           0
+    2189 WT1  1440 TIP3 H2   HT     0.417000        1.0080           0
+    2190 WT1  1442 TIP3 OH2  OT    -0.834000       15.9994           0
+    2191 WT1  1442 TIP3 H1   HT     0.417000        1.0080           0
+    2192 WT1  1442 TIP3 H2   HT     0.417000        1.0080           0
+    2193 WT1  1443 TIP3 OH2  OT    -0.834000       15.9994           0
+    2194 WT1  1443 TIP3 H1   HT     0.417000        1.0080           0
+    2195 WT1  1443 TIP3 H2   HT     0.417000        1.0080           0
+    2196 WT1  1450 TIP3 OH2  OT    -0.834000       15.9994           0
+    2197 WT1  1450 TIP3 H1   HT     0.417000        1.0080           0
+    2198 WT1  1450 TIP3 H2   HT     0.417000        1.0080           0
+    2199 WT1  1451 TIP3 OH2  OT    -0.834000       15.9994           0
+    2200 WT1  1451 TIP3 H1   HT     0.417000        1.0080           0
+    2201 WT1  1451 TIP3 H2   HT     0.417000        1.0080           0
+    2202 WT1  1453 TIP3 OH2  OT    -0.834000       15.9994           0
+    2203 WT1  1453 TIP3 H1   HT     0.417000        1.0080           0
+    2204 WT1  1453 TIP3 H2   HT     0.417000        1.0080           0
+    2205 WT1  1454 TIP3 OH2  OT    -0.834000       15.9994           0
+    2206 WT1  1454 TIP3 H1   HT     0.417000        1.0080           0
+    2207 WT1  1454 TIP3 H2   HT     0.417000        1.0080           0
+    2208 WT1  1455 TIP3 OH2  OT    -0.834000       15.9994           0
+    2209 WT1  1455 TIP3 H1   HT     0.417000        1.0080           0
+    2210 WT1  1455 TIP3 H2   HT     0.417000        1.0080           0
+    2211 WT1  1456 TIP3 OH2  OT    -0.834000       15.9994           0
+    2212 WT1  1456 TIP3 H1   HT     0.417000        1.0080           0
+    2213 WT1  1456 TIP3 H2   HT     0.417000        1.0080           0
+    2214 WT1  1457 TIP3 OH2  OT    -0.834000       15.9994           0
+    2215 WT1  1457 TIP3 H1   HT     0.417000        1.0080           0
+    2216 WT1  1457 TIP3 H2   HT     0.417000        1.0080           0
+    2217 WT1  1458 TIP3 OH2  OT    -0.834000       15.9994           0
+    2218 WT1  1458 TIP3 H1   HT     0.417000        1.0080           0
+    2219 WT1  1458 TIP3 H2   HT     0.417000        1.0080           0
+    2220 WT1  1459 TIP3 OH2  OT    -0.834000       15.9994           0
+    2221 WT1  1459 TIP3 H1   HT     0.417000        1.0080           0
+    2222 WT1  1459 TIP3 H2   HT     0.417000        1.0080           0
+    2223 WT1  1460 TIP3 OH2  OT    -0.834000       15.9994           0
+    2224 WT1  1460 TIP3 H1   HT     0.417000        1.0080           0
+    2225 WT1  1460 TIP3 H2   HT     0.417000        1.0080           0
+    2226 WT1  1461 TIP3 OH2  OT    -0.834000       15.9994           0
+    2227 WT1  1461 TIP3 H1   HT     0.417000        1.0080           0
+    2228 WT1  1461 TIP3 H2   HT     0.417000        1.0080           0
+    2229 WT1  1463 TIP3 OH2  OT    -0.834000       15.9994           0
+    2230 WT1  1463 TIP3 H1   HT     0.417000        1.0080           0
+    2231 WT1  1463 TIP3 H2   HT     0.417000        1.0080           0
+    2232 WT1  1464 TIP3 OH2  OT    -0.834000       15.9994           0
+    2233 WT1  1464 TIP3 H1   HT     0.417000        1.0080           0
+    2234 WT1  1464 TIP3 H2   HT     0.417000        1.0080           0
+    2235 WT1  1465 TIP3 OH2  OT    -0.834000       15.9994           0
+    2236 WT1  1465 TIP3 H1   HT     0.417000        1.0080           0
+    2237 WT1  1465 TIP3 H2   HT     0.417000        1.0080           0
+    2238 WT1  1466 TIP3 OH2  OT    -0.834000       15.9994           0
+    2239 WT1  1466 TIP3 H1   HT     0.417000        1.0080           0
+    2240 WT1  1466 TIP3 H2   HT     0.417000        1.0080           0
+    2241 WT1  1471 TIP3 OH2  OT    -0.834000       15.9994           0
+    2242 WT1  1471 TIP3 H1   HT     0.417000        1.0080           0
+    2243 WT1  1471 TIP3 H2   HT     0.417000        1.0080           0
+    2244 WT1  1474 TIP3 OH2  OT    -0.834000       15.9994           0
+    2245 WT1  1474 TIP3 H1   HT     0.417000        1.0080           0
+    2246 WT1  1474 TIP3 H2   HT     0.417000        1.0080           0
+    2247 WT1  1475 TIP3 OH2  OT    -0.834000       15.9994           0
+    2248 WT1  1475 TIP3 H1   HT     0.417000        1.0080           0
+    2249 WT1  1475 TIP3 H2   HT     0.417000        1.0080           0
+    2250 WT1  1476 TIP3 OH2  OT    -0.834000       15.9994           0
+    2251 WT1  1476 TIP3 H1   HT     0.417000        1.0080           0
+    2252 WT1  1476 TIP3 H2   HT     0.417000        1.0080           0
+    2253 WT1  1477 TIP3 OH2  OT    -0.834000       15.9994           0
+    2254 WT1  1477 TIP3 H1   HT     0.417000        1.0080           0
+    2255 WT1  1477 TIP3 H2   HT     0.417000        1.0080           0
+    2256 WT1  1478 TIP3 OH2  OT    -0.834000       15.9994           0
+    2257 WT1  1478 TIP3 H1   HT     0.417000        1.0080           0
+    2258 WT1  1478 TIP3 H2   HT     0.417000        1.0080           0
+    2259 WT1  1479 TIP3 OH2  OT    -0.834000       15.9994           0
+    2260 WT1  1479 TIP3 H1   HT     0.417000        1.0080           0
+    2261 WT1  1479 TIP3 H2   HT     0.417000        1.0080           0
+    2262 WT1  1480 TIP3 OH2  OT    -0.834000       15.9994           0
+    2263 WT1  1480 TIP3 H1   HT     0.417000        1.0080           0
+    2264 WT1  1480 TIP3 H2   HT     0.417000        1.0080           0
+    2265 WT1  1481 TIP3 OH2  OT    -0.834000       15.9994           0
+    2266 WT1  1481 TIP3 H1   HT     0.417000        1.0080           0
+    2267 WT1  1481 TIP3 H2   HT     0.417000        1.0080           0
+    2268 WT1  1483 TIP3 OH2  OT    -0.834000       15.9994           0
+    2269 WT1  1483 TIP3 H1   HT     0.417000        1.0080           0
+    2270 WT1  1483 TIP3 H2   HT     0.417000        1.0080           0
+    2271 WT1  1485 TIP3 OH2  OT    -0.834000       15.9994           0
+    2272 WT1  1485 TIP3 H1   HT     0.417000        1.0080           0
+    2273 WT1  1485 TIP3 H2   HT     0.417000        1.0080           0
+    2274 WT1  1492 TIP3 OH2  OT    -0.834000       15.9994           0
+    2275 WT1  1492 TIP3 H1   HT     0.417000        1.0080           0
+    2276 WT1  1492 TIP3 H2   HT     0.417000        1.0080           0
+    2277 WT1  1493 TIP3 OH2  OT    -0.834000       15.9994           0
+    2278 WT1  1493 TIP3 H1   HT     0.417000        1.0080           0
+    2279 WT1  1493 TIP3 H2   HT     0.417000        1.0080           0
+    2280 WT1  1494 TIP3 OH2  OT    -0.834000       15.9994           0
+    2281 WT1  1494 TIP3 H1   HT     0.417000        1.0080           0
+    2282 WT1  1494 TIP3 H2   HT     0.417000        1.0080           0
+    2283 WT1  1497 TIP3 OH2  OT    -0.834000       15.9994           0
+    2284 WT1  1497 TIP3 H1   HT     0.417000        1.0080           0
+    2285 WT1  1497 TIP3 H2   HT     0.417000        1.0080           0
+    2286 WT1  1498 TIP3 OH2  OT    -0.834000       15.9994           0
+    2287 WT1  1498 TIP3 H1   HT     0.417000        1.0080           0
+    2288 WT1  1498 TIP3 H2   HT     0.417000        1.0080           0
+    2289 WT1  1499 TIP3 OH2  OT    -0.834000       15.9994           0
+    2290 WT1  1499 TIP3 H1   HT     0.417000        1.0080           0
+    2291 WT1  1499 TIP3 H2   HT     0.417000        1.0080           0
+    2292 WT1  1500 TIP3 OH2  OT    -0.834000       15.9994           0
+    2293 WT1  1500 TIP3 H1   HT     0.417000        1.0080           0
+    2294 WT1  1500 TIP3 H2   HT     0.417000        1.0080           0
+    2295 WT1  1501 TIP3 OH2  OT    -0.834000       15.9994           0
+    2296 WT1  1501 TIP3 H1   HT     0.417000        1.0080           0
+    2297 WT1  1501 TIP3 H2   HT     0.417000        1.0080           0
+    2298 WT1  1502 TIP3 OH2  OT    -0.834000       15.9994           0
+    2299 WT1  1502 TIP3 H1   HT     0.417000        1.0080           0
+    2300 WT1  1502 TIP3 H2   HT     0.417000        1.0080           0
+    2301 WT1  1506 TIP3 OH2  OT    -0.834000       15.9994           0
+    2302 WT1  1506 TIP3 H1   HT     0.417000        1.0080           0
+    2303 WT1  1506 TIP3 H2   HT     0.417000        1.0080           0
+    2304 WT1  1507 TIP3 OH2  OT    -0.834000       15.9994           0
+    2305 WT1  1507 TIP3 H1   HT     0.417000        1.0080           0
+    2306 WT1  1507 TIP3 H2   HT     0.417000        1.0080           0
+    2307 WT1  1512 TIP3 OH2  OT    -0.834000       15.9994           0
+    2308 WT1  1512 TIP3 H1   HT     0.417000        1.0080           0
+    2309 WT1  1512 TIP3 H2   HT     0.417000        1.0080           0
+    2310 WT1  1514 TIP3 OH2  OT    -0.834000       15.9994           0
+    2311 WT1  1514 TIP3 H1   HT     0.417000        1.0080           0
+    2312 WT1  1514 TIP3 H2   HT     0.417000        1.0080           0
+    2313 WT1  1515 TIP3 OH2  OT    -0.834000       15.9994           0
+    2314 WT1  1515 TIP3 H1   HT     0.417000        1.0080           0
+    2315 WT1  1515 TIP3 H2   HT     0.417000        1.0080           0
+    2316 WT1  1518 TIP3 OH2  OT    -0.834000       15.9994           0
+    2317 WT1  1518 TIP3 H1   HT     0.417000        1.0080           0
+    2318 WT1  1518 TIP3 H2   HT     0.417000        1.0080           0
+    2319 WT1  1519 TIP3 OH2  OT    -0.834000       15.9994           0
+    2320 WT1  1519 TIP3 H1   HT     0.417000        1.0080           0
+    2321 WT1  1519 TIP3 H2   HT     0.417000        1.0080           0
+    2322 WT1  1520 TIP3 OH2  OT    -0.834000       15.9994           0
+    2323 WT1  1520 TIP3 H1   HT     0.417000        1.0080           0
+    2324 WT1  1520 TIP3 H2   HT     0.417000        1.0080           0
+    2325 WT1  1522 TIP3 OH2  OT    -0.834000       15.9994           0
+    2326 WT1  1522 TIP3 H1   HT     0.417000        1.0080           0
+    2327 WT1  1522 TIP3 H2   HT     0.417000        1.0080           0
+    2328 WT1  1523 TIP3 OH2  OT    -0.834000       15.9994           0
+    2329 WT1  1523 TIP3 H1   HT     0.417000        1.0080           0
+    2330 WT1  1523 TIP3 H2   HT     0.417000        1.0080           0
+    2331 WT1  1524 TIP3 OH2  OT    -0.834000       15.9994           0
+    2332 WT1  1524 TIP3 H1   HT     0.417000        1.0080           0
+    2333 WT1  1524 TIP3 H2   HT     0.417000        1.0080           0
+    2334 WT1  1526 TIP3 OH2  OT    -0.834000       15.9994           0
+    2335 WT1  1526 TIP3 H1   HT     0.417000        1.0080           0
+    2336 WT1  1526 TIP3 H2   HT     0.417000        1.0080           0
+    2337 WT1  1527 TIP3 OH2  OT    -0.834000       15.9994           0
+    2338 WT1  1527 TIP3 H1   HT     0.417000        1.0080           0
+    2339 WT1  1527 TIP3 H2   HT     0.417000        1.0080           0
+    2340 WT1  1531 TIP3 OH2  OT    -0.834000       15.9994           0
+    2341 WT1  1531 TIP3 H1   HT     0.417000        1.0080           0
+    2342 WT1  1531 TIP3 H2   HT     0.417000        1.0080           0
+    2343 WT1  1532 TIP3 OH2  OT    -0.834000       15.9994           0
+    2344 WT1  1532 TIP3 H1   HT     0.417000        1.0080           0
+    2345 WT1  1532 TIP3 H2   HT     0.417000        1.0080           0
+    2346 WT1  1534 TIP3 OH2  OT    -0.834000       15.9994           0
+    2347 WT1  1534 TIP3 H1   HT     0.417000        1.0080           0
+    2348 WT1  1534 TIP3 H2   HT     0.417000        1.0080           0
+    2349 WT1  1536 TIP3 OH2  OT    -0.834000       15.9994           0
+    2350 WT1  1536 TIP3 H1   HT     0.417000        1.0080           0
+    2351 WT1  1536 TIP3 H2   HT     0.417000        1.0080           0
+    2352 WT1  1537 TIP3 OH2  OT    -0.834000       15.9994           0
+    2353 WT1  1537 TIP3 H1   HT     0.417000        1.0080           0
+    2354 WT1  1537 TIP3 H2   HT     0.417000        1.0080           0
+    2355 WT1  1538 TIP3 OH2  OT    -0.834000       15.9994           0
+    2356 WT1  1538 TIP3 H1   HT     0.417000        1.0080           0
+    2357 WT1  1538 TIP3 H2   HT     0.417000        1.0080           0
+    2358 WT1  1542 TIP3 OH2  OT    -0.834000       15.9994           0
+    2359 WT1  1542 TIP3 H1   HT     0.417000        1.0080           0
+    2360 WT1  1542 TIP3 H2   HT     0.417000        1.0080           0
+    2361 WT1  1543 TIP3 OH2  OT    -0.834000       15.9994           0
+    2362 WT1  1543 TIP3 H1   HT     0.417000        1.0080           0
+    2363 WT1  1543 TIP3 H2   HT     0.417000        1.0080           0
+    2364 WT1  1544 TIP3 OH2  OT    -0.834000       15.9994           0
+    2365 WT1  1544 TIP3 H1   HT     0.417000        1.0080           0
+    2366 WT1  1544 TIP3 H2   HT     0.417000        1.0080           0
+    2367 WT1  1545 TIP3 OH2  OT    -0.834000       15.9994           0
+    2368 WT1  1545 TIP3 H1   HT     0.417000        1.0080           0
+    2369 WT1  1545 TIP3 H2   HT     0.417000        1.0080           0
+    2370 WT1  1546 TIP3 OH2  OT    -0.834000       15.9994           0
+    2371 WT1  1546 TIP3 H1   HT     0.417000        1.0080           0
+    2372 WT1  1546 TIP3 H2   HT     0.417000        1.0080           0
+    2373 WT1  1547 TIP3 OH2  OT    -0.834000       15.9994           0
+    2374 WT1  1547 TIP3 H1   HT     0.417000        1.0080           0
+    2375 WT1  1547 TIP3 H2   HT     0.417000        1.0080           0
+    2376 WT1  1548 TIP3 OH2  OT    -0.834000       15.9994           0
+    2377 WT1  1548 TIP3 H1   HT     0.417000        1.0080           0
+    2378 WT1  1548 TIP3 H2   HT     0.417000        1.0080           0
+    2379 WT1  1552 TIP3 OH2  OT    -0.834000       15.9994           0
+    2380 WT1  1552 TIP3 H1   HT     0.417000        1.0080           0
+    2381 WT1  1552 TIP3 H2   HT     0.417000        1.0080           0
+    2382 WT1  1555 TIP3 OH2  OT    -0.834000       15.9994           0
+    2383 WT1  1555 TIP3 H1   HT     0.417000        1.0080           0
+    2384 WT1  1555 TIP3 H2   HT     0.417000        1.0080           0
+    2385 WT1  1557 TIP3 OH2  OT    -0.834000       15.9994           0
+    2386 WT1  1557 TIP3 H1   HT     0.417000        1.0080           0
+    2387 WT1  1557 TIP3 H2   HT     0.417000        1.0080           0
+    2388 WT1  1559 TIP3 OH2  OT    -0.834000       15.9994           0
+    2389 WT1  1559 TIP3 H1   HT     0.417000        1.0080           0
+    2390 WT1  1559 TIP3 H2   HT     0.417000        1.0080           0
+    2391 WT1  1562 TIP3 OH2  OT    -0.834000       15.9994           0
+    2392 WT1  1562 TIP3 H1   HT     0.417000        1.0080           0
+    2393 WT1  1562 TIP3 H2   HT     0.417000        1.0080           0
+    2394 WT1  1565 TIP3 OH2  OT    -0.834000       15.9994           0
+    2395 WT1  1565 TIP3 H1   HT     0.417000        1.0080           0
+    2396 WT1  1565 TIP3 H2   HT     0.417000        1.0080           0
+    2397 WT1  1566 TIP3 OH2  OT    -0.834000       15.9994           0
+    2398 WT1  1566 TIP3 H1   HT     0.417000        1.0080           0
+    2399 WT1  1566 TIP3 H2   HT     0.417000        1.0080           0
+    2400 WT1  1568 TIP3 OH2  OT    -0.834000       15.9994           0
+    2401 WT1  1568 TIP3 H1   HT     0.417000        1.0080           0
+    2402 WT1  1568 TIP3 H2   HT     0.417000        1.0080           0
+    2403 WT1  1569 TIP3 OH2  OT    -0.834000       15.9994           0
+    2404 WT1  1569 TIP3 H1   HT     0.417000        1.0080           0
+    2405 WT1  1569 TIP3 H2   HT     0.417000        1.0080           0
+    2406 WT1  1570 TIP3 OH2  OT    -0.834000       15.9994           0
+    2407 WT1  1570 TIP3 H1   HT     0.417000        1.0080           0
+    2408 WT1  1570 TIP3 H2   HT     0.417000        1.0080           0
+    2409 WT1  1576 TIP3 OH2  OT    -0.834000       15.9994           0
+    2410 WT1  1576 TIP3 H1   HT     0.417000        1.0080           0
+    2411 WT1  1576 TIP3 H2   HT     0.417000        1.0080           0
+    2412 WT1  1577 TIP3 OH2  OT    -0.834000       15.9994           0
+    2413 WT1  1577 TIP3 H1   HT     0.417000        1.0080           0
+    2414 WT1  1577 TIP3 H2   HT     0.417000        1.0080           0
+    2415 WT1  1578 TIP3 OH2  OT    -0.834000       15.9994           0
+    2416 WT1  1578 TIP3 H1   HT     0.417000        1.0080           0
+    2417 WT1  1578 TIP3 H2   HT     0.417000        1.0080           0
+    2418 WT1  1579 TIP3 OH2  OT    -0.834000       15.9994           0
+    2419 WT1  1579 TIP3 H1   HT     0.417000        1.0080           0
+    2420 WT1  1579 TIP3 H2   HT     0.417000        1.0080           0
+    2421 WT1  1580 TIP3 OH2  OT    -0.834000       15.9994           0
+    2422 WT1  1580 TIP3 H1   HT     0.417000        1.0080           0
+    2423 WT1  1580 TIP3 H2   HT     0.417000        1.0080           0
+    2424 WT1  1581 TIP3 OH2  OT    -0.834000       15.9994           0
+    2425 WT1  1581 TIP3 H1   HT     0.417000        1.0080           0
+    2426 WT1  1581 TIP3 H2   HT     0.417000        1.0080           0
+    2427 WT1  1582 TIP3 OH2  OT    -0.834000       15.9994           0
+    2428 WT1  1582 TIP3 H1   HT     0.417000        1.0080           0
+    2429 WT1  1582 TIP3 H2   HT     0.417000        1.0080           0
+    2430 WT1  1583 TIP3 OH2  OT    -0.834000       15.9994           0
+    2431 WT1  1583 TIP3 H1   HT     0.417000        1.0080           0
+    2432 WT1  1583 TIP3 H2   HT     0.417000        1.0080           0
+    2433 WT1  1586 TIP3 OH2  OT    -0.834000       15.9994           0
+    2434 WT1  1586 TIP3 H1   HT     0.417000        1.0080           0
+    2435 WT1  1586 TIP3 H2   HT     0.417000        1.0080           0
+    2436 WT1  1587 TIP3 OH2  OT    -0.834000       15.9994           0
+    2437 WT1  1587 TIP3 H1   HT     0.417000        1.0080           0
+    2438 WT1  1587 TIP3 H2   HT     0.417000        1.0080           0
+    2439 WT1  1589 TIP3 OH2  OT    -0.834000       15.9994           0
+    2440 WT1  1589 TIP3 H1   HT     0.417000        1.0080           0
+    2441 WT1  1589 TIP3 H2   HT     0.417000        1.0080           0
+    2442 WT1  1590 TIP3 OH2  OT    -0.834000       15.9994           0
+    2443 WT1  1590 TIP3 H1   HT     0.417000        1.0080           0
+    2444 WT1  1590 TIP3 H2   HT     0.417000        1.0080           0
+    2445 WT1  1592 TIP3 OH2  OT    -0.834000       15.9994           0
+    2446 WT1  1592 TIP3 H1   HT     0.417000        1.0080           0
+    2447 WT1  1592 TIP3 H2   HT     0.417000        1.0080           0
+    2448 WT1  1593 TIP3 OH2  OT    -0.834000       15.9994           0
+    2449 WT1  1593 TIP3 H1   HT     0.417000        1.0080           0
+    2450 WT1  1593 TIP3 H2   HT     0.417000        1.0080           0
+    2451 WT1  1598 TIP3 OH2  OT    -0.834000       15.9994           0
+    2452 WT1  1598 TIP3 H1   HT     0.417000        1.0080           0
+    2453 WT1  1598 TIP3 H2   HT     0.417000        1.0080           0
+    2454 WT1  1599 TIP3 OH2  OT    -0.834000       15.9994           0
+    2455 WT1  1599 TIP3 H1   HT     0.417000        1.0080           0
+    2456 WT1  1599 TIP3 H2   HT     0.417000        1.0080           0
+    2457 WT1  1600 TIP3 OH2  OT    -0.834000       15.9994           0
+    2458 WT1  1600 TIP3 H1   HT     0.417000        1.0080           0
+    2459 WT1  1600 TIP3 H2   HT     0.417000        1.0080           0
+    2460 WT1  1602 TIP3 OH2  OT    -0.834000       15.9994           0
+    2461 WT1  1602 TIP3 H1   HT     0.417000        1.0080           0
+    2462 WT1  1602 TIP3 H2   HT     0.417000        1.0080           0
+    2463 WT1  1603 TIP3 OH2  OT    -0.834000       15.9994           0
+    2464 WT1  1603 TIP3 H1   HT     0.417000        1.0080           0
+    2465 WT1  1603 TIP3 H2   HT     0.417000        1.0080           0
+    2466 WT1  1604 TIP3 OH2  OT    -0.834000       15.9994           0
+    2467 WT1  1604 TIP3 H1   HT     0.417000        1.0080           0
+    2468 WT1  1604 TIP3 H2   HT     0.417000        1.0080           0
+    2469 WT1  1605 TIP3 OH2  OT    -0.834000       15.9994           0
+    2470 WT1  1605 TIP3 H1   HT     0.417000        1.0080           0
+    2471 WT1  1605 TIP3 H2   HT     0.417000        1.0080           0
+    2472 WT1  1607 TIP3 OH2  OT    -0.834000       15.9994           0
+    2473 WT1  1607 TIP3 H1   HT     0.417000        1.0080           0
+    2474 WT1  1607 TIP3 H2   HT     0.417000        1.0080           0
+    2475 WT1  1608 TIP3 OH2  OT    -0.834000       15.9994           0
+    2476 WT1  1608 TIP3 H1   HT     0.417000        1.0080           0
+    2477 WT1  1608 TIP3 H2   HT     0.417000        1.0080           0
+    2478 WT1  1609 TIP3 OH2  OT    -0.834000       15.9994           0
+    2479 WT1  1609 TIP3 H1   HT     0.417000        1.0080           0
+    2480 WT1  1609 TIP3 H2   HT     0.417000        1.0080           0
+    2481 WT1  1610 TIP3 OH2  OT    -0.834000       15.9994           0
+    2482 WT1  1610 TIP3 H1   HT     0.417000        1.0080           0
+    2483 WT1  1610 TIP3 H2   HT     0.417000        1.0080           0
+    2484 WT1  1611 TIP3 OH2  OT    -0.834000       15.9994           0
+    2485 WT1  1611 TIP3 H1   HT     0.417000        1.0080           0
+    2486 WT1  1611 TIP3 H2   HT     0.417000        1.0080           0
+    2487 WT1  1612 TIP3 OH2  OT    -0.834000       15.9994           0
+    2488 WT1  1612 TIP3 H1   HT     0.417000        1.0080           0
+    2489 WT1  1612 TIP3 H2   HT     0.417000        1.0080           0
+    2490 WT1  1616 TIP3 OH2  OT    -0.834000       15.9994           0
+    2491 WT1  1616 TIP3 H1   HT     0.417000        1.0080           0
+    2492 WT1  1616 TIP3 H2   HT     0.417000        1.0080           0
+    2493 WT1  1617 TIP3 OH2  OT    -0.834000       15.9994           0
+    2494 WT1  1617 TIP3 H1   HT     0.417000        1.0080           0
+    2495 WT1  1617 TIP3 H2   HT     0.417000        1.0080           0
+    2496 WT1  1618 TIP3 OH2  OT    -0.834000       15.9994           0
+    2497 WT1  1618 TIP3 H1   HT     0.417000        1.0080           0
+    2498 WT1  1618 TIP3 H2   HT     0.417000        1.0080           0
+    2499 WT1  1620 TIP3 OH2  OT    -0.834000       15.9994           0
+    2500 WT1  1620 TIP3 H1   HT     0.417000        1.0080           0
+    2501 WT1  1620 TIP3 H2   HT     0.417000        1.0080           0
+    2502 WT1  1622 TIP3 OH2  OT    -0.834000       15.9994           0
+    2503 WT1  1622 TIP3 H1   HT     0.417000        1.0080           0
+    2504 WT1  1622 TIP3 H2   HT     0.417000        1.0080           0
+    2505 WT1  1623 TIP3 OH2  OT    -0.834000       15.9994           0
+    2506 WT1  1623 TIP3 H1   HT     0.417000        1.0080           0
+    2507 WT1  1623 TIP3 H2   HT     0.417000        1.0080           0
+    2508 WT1  1625 TIP3 OH2  OT    -0.834000       15.9994           0
+    2509 WT1  1625 TIP3 H1   HT     0.417000        1.0080           0
+    2510 WT1  1625 TIP3 H2   HT     0.417000        1.0080           0
+    2511 WT1  1626 TIP3 OH2  OT    -0.834000       15.9994           0
+    2512 WT1  1626 TIP3 H1   HT     0.417000        1.0080           0
+    2513 WT1  1626 TIP3 H2   HT     0.417000        1.0080           0
+    2514 WT1  1627 TIP3 OH2  OT    -0.834000       15.9994           0
+    2515 WT1  1627 TIP3 H1   HT     0.417000        1.0080           0
+    2516 WT1  1627 TIP3 H2   HT     0.417000        1.0080           0
+    2517 WT1  1628 TIP3 OH2  OT    -0.834000       15.9994           0
+    2518 WT1  1628 TIP3 H1   HT     0.417000        1.0080           0
+    2519 WT1  1628 TIP3 H2   HT     0.417000        1.0080           0
+    2520 WT1  1629 TIP3 OH2  OT    -0.834000       15.9994           0
+    2521 WT1  1629 TIP3 H1   HT     0.417000        1.0080           0
+    2522 WT1  1629 TIP3 H2   HT     0.417000        1.0080           0
+    2523 WT1  1632 TIP3 OH2  OT    -0.834000       15.9994           0
+    2524 WT1  1632 TIP3 H1   HT     0.417000        1.0080           0
+    2525 WT1  1632 TIP3 H2   HT     0.417000        1.0080           0
+    2526 WT1  1638 TIP3 OH2  OT    -0.834000       15.9994           0
+    2527 WT1  1638 TIP3 H1   HT     0.417000        1.0080           0
+    2528 WT1  1638 TIP3 H2   HT     0.417000        1.0080           0
+    2529 WT1  1639 TIP3 OH2  OT    -0.834000       15.9994           0
+    2530 WT1  1639 TIP3 H1   HT     0.417000        1.0080           0
+    2531 WT1  1639 TIP3 H2   HT     0.417000        1.0080           0
+    2532 WT1  1641 TIP3 OH2  OT    -0.834000       15.9994           0
+    2533 WT1  1641 TIP3 H1   HT     0.417000        1.0080           0
+    2534 WT1  1641 TIP3 H2   HT     0.417000        1.0080           0
+    2535 WT1  1642 TIP3 OH2  OT    -0.834000       15.9994           0
+    2536 WT1  1642 TIP3 H1   HT     0.417000        1.0080           0
+    2537 WT1  1642 TIP3 H2   HT     0.417000        1.0080           0
+    2538 WT1  1643 TIP3 OH2  OT    -0.834000       15.9994           0
+    2539 WT1  1643 TIP3 H1   HT     0.417000        1.0080           0
+    2540 WT1  1643 TIP3 H2   HT     0.417000        1.0080           0
+    2541 WT1  1644 TIP3 OH2  OT    -0.834000       15.9994           0
+    2542 WT1  1644 TIP3 H1   HT     0.417000        1.0080           0
+    2543 WT1  1644 TIP3 H2   HT     0.417000        1.0080           0
+    2544 WT1  1645 TIP3 OH2  OT    -0.834000       15.9994           0
+    2545 WT1  1645 TIP3 H1   HT     0.417000        1.0080           0
+    2546 WT1  1645 TIP3 H2   HT     0.417000        1.0080           0
+    2547 WT1  1646 TIP3 OH2  OT    -0.834000       15.9994           0
+    2548 WT1  1646 TIP3 H1   HT     0.417000        1.0080           0
+    2549 WT1  1646 TIP3 H2   HT     0.417000        1.0080           0
+    2550 WT1  1647 TIP3 OH2  OT    -0.834000       15.9994           0
+    2551 WT1  1647 TIP3 H1   HT     0.417000        1.0080           0
+    2552 WT1  1647 TIP3 H2   HT     0.417000        1.0080           0
+    2553 WT1  1648 TIP3 OH2  OT    -0.834000       15.9994           0
+    2554 WT1  1648 TIP3 H1   HT     0.417000        1.0080           0
+    2555 WT1  1648 TIP3 H2   HT     0.417000        1.0080           0
+    2556 WT1  1649 TIP3 OH2  OT    -0.834000       15.9994           0
+    2557 WT1  1649 TIP3 H1   HT     0.417000        1.0080           0
+    2558 WT1  1649 TIP3 H2   HT     0.417000        1.0080           0
+    2559 WT1  1651 TIP3 OH2  OT    -0.834000       15.9994           0
+    2560 WT1  1651 TIP3 H1   HT     0.417000        1.0080           0
+    2561 WT1  1651 TIP3 H2   HT     0.417000        1.0080           0
+    2562 WT1  1653 TIP3 OH2  OT    -0.834000       15.9994           0
+    2563 WT1  1653 TIP3 H1   HT     0.417000        1.0080           0
+    2564 WT1  1653 TIP3 H2   HT     0.417000        1.0080           0
+    2565 WT1  1655 TIP3 OH2  OT    -0.834000       15.9994           0
+    2566 WT1  1655 TIP3 H1   HT     0.417000        1.0080           0
+    2567 WT1  1655 TIP3 H2   HT     0.417000        1.0080           0
+    2568 WT1  1656 TIP3 OH2  OT    -0.834000       15.9994           0
+    2569 WT1  1656 TIP3 H1   HT     0.417000        1.0080           0
+    2570 WT1  1656 TIP3 H2   HT     0.417000        1.0080           0
+    2571 WT1  1658 TIP3 OH2  OT    -0.834000       15.9994           0
+    2572 WT1  1658 TIP3 H1   HT     0.417000        1.0080           0
+    2573 WT1  1658 TIP3 H2   HT     0.417000        1.0080           0
+    2574 WT1  1659 TIP3 OH2  OT    -0.834000       15.9994           0
+    2575 WT1  1659 TIP3 H1   HT     0.417000        1.0080           0
+    2576 WT1  1659 TIP3 H2   HT     0.417000        1.0080           0
+    2577 WT1  1661 TIP3 OH2  OT    -0.834000       15.9994           0
+    2578 WT1  1661 TIP3 H1   HT     0.417000        1.0080           0
+    2579 WT1  1661 TIP3 H2   HT     0.417000        1.0080           0
+    2580 WT1  1663 TIP3 OH2  OT    -0.834000       15.9994           0
+    2581 WT1  1663 TIP3 H1   HT     0.417000        1.0080           0
+    2582 WT1  1663 TIP3 H2   HT     0.417000        1.0080           0
+    2583 WT1  1664 TIP3 OH2  OT    -0.834000       15.9994           0
+    2584 WT1  1664 TIP3 H1   HT     0.417000        1.0080           0
+    2585 WT1  1664 TIP3 H2   HT     0.417000        1.0080           0
+    2586 WT1  1666 TIP3 OH2  OT    -0.834000       15.9994           0
+    2587 WT1  1666 TIP3 H1   HT     0.417000        1.0080           0
+    2588 WT1  1666 TIP3 H2   HT     0.417000        1.0080           0
+    2589 WT1  1667 TIP3 OH2  OT    -0.834000       15.9994           0
+    2590 WT1  1667 TIP3 H1   HT     0.417000        1.0080           0
+    2591 WT1  1667 TIP3 H2   HT     0.417000        1.0080           0
+    2592 WT1  1668 TIP3 OH2  OT    -0.834000       15.9994           0
+    2593 WT1  1668 TIP3 H1   HT     0.417000        1.0080           0
+    2594 WT1  1668 TIP3 H2   HT     0.417000        1.0080           0
+    2595 WT1  1670 TIP3 OH2  OT    -0.834000       15.9994           0
+    2596 WT1  1670 TIP3 H1   HT     0.417000        1.0080           0
+    2597 WT1  1670 TIP3 H2   HT     0.417000        1.0080           0
+    2598 WT1  1671 TIP3 OH2  OT    -0.834000       15.9994           0
+    2599 WT1  1671 TIP3 H1   HT     0.417000        1.0080           0
+    2600 WT1  1671 TIP3 H2   HT     0.417000        1.0080           0
+    2601 WT1  1681 TIP3 OH2  OT    -0.834000       15.9994           0
+    2602 WT1  1681 TIP3 H1   HT     0.417000        1.0080           0
+    2603 WT1  1681 TIP3 H2   HT     0.417000        1.0080           0
+    2604 WT1  1683 TIP3 OH2  OT    -0.834000       15.9994           0
+    2605 WT1  1683 TIP3 H1   HT     0.417000        1.0080           0
+    2606 WT1  1683 TIP3 H2   HT     0.417000        1.0080           0
+    2607 WT1  1686 TIP3 OH2  OT    -0.834000       15.9994           0
+    2608 WT1  1686 TIP3 H1   HT     0.417000        1.0080           0
+    2609 WT1  1686 TIP3 H2   HT     0.417000        1.0080           0
+    2610 WT1  1687 TIP3 OH2  OT    -0.834000       15.9994           0
+    2611 WT1  1687 TIP3 H1   HT     0.417000        1.0080           0
+    2612 WT1  1687 TIP3 H2   HT     0.417000        1.0080           0
+    2613 WT1  1688 TIP3 OH2  OT    -0.834000       15.9994           0
+    2614 WT1  1688 TIP3 H1   HT     0.417000        1.0080           0
+    2615 WT1  1688 TIP3 H2   HT     0.417000        1.0080           0
+    2616 WT1  1689 TIP3 OH2  OT    -0.834000       15.9994           0
+    2617 WT1  1689 TIP3 H1   HT     0.417000        1.0080           0
+    2618 WT1  1689 TIP3 H2   HT     0.417000        1.0080           0
+    2619 WT1  1691 TIP3 OH2  OT    -0.834000       15.9994           0
+    2620 WT1  1691 TIP3 H1   HT     0.417000        1.0080           0
+    2621 WT1  1691 TIP3 H2   HT     0.417000        1.0080           0
+    2622 WT1  1692 TIP3 OH2  OT    -0.834000       15.9994           0
+    2623 WT1  1692 TIP3 H1   HT     0.417000        1.0080           0
+    2624 WT1  1692 TIP3 H2   HT     0.417000        1.0080           0
+    2625 WT1  1693 TIP3 OH2  OT    -0.834000       15.9994           0
+    2626 WT1  1693 TIP3 H1   HT     0.417000        1.0080           0
+    2627 WT1  1693 TIP3 H2   HT     0.417000        1.0080           0
+    2628 WT1  1695 TIP3 OH2  OT    -0.834000       15.9994           0
+    2629 WT1  1695 TIP3 H1   HT     0.417000        1.0080           0
+    2630 WT1  1695 TIP3 H2   HT     0.417000        1.0080           0
+    2631 WT1  1701 TIP3 OH2  OT    -0.834000       15.9994           0
+    2632 WT1  1701 TIP3 H1   HT     0.417000        1.0080           0
+    2633 WT1  1701 TIP3 H2   HT     0.417000        1.0080           0
+    2634 WT1  1702 TIP3 OH2  OT    -0.834000       15.9994           0
+    2635 WT1  1702 TIP3 H1   HT     0.417000        1.0080           0
+    2636 WT1  1702 TIP3 H2   HT     0.417000        1.0080           0
+    2637 WT1  1704 TIP3 OH2  OT    -0.834000       15.9994           0
+    2638 WT1  1704 TIP3 H1   HT     0.417000        1.0080           0
+    2639 WT1  1704 TIP3 H2   HT     0.417000        1.0080           0
+    2640 WT1  1706 TIP3 OH2  OT    -0.834000       15.9994           0
+    2641 WT1  1706 TIP3 H1   HT     0.417000        1.0080           0
+    2642 WT1  1706 TIP3 H2   HT     0.417000        1.0080           0
+    2643 WT1  1707 TIP3 OH2  OT    -0.834000       15.9994           0
+    2644 WT1  1707 TIP3 H1   HT     0.417000        1.0080           0
+    2645 WT1  1707 TIP3 H2   HT     0.417000        1.0080           0
+    2646 WT1  1708 TIP3 OH2  OT    -0.834000       15.9994           0
+    2647 WT1  1708 TIP3 H1   HT     0.417000        1.0080           0
+    2648 WT1  1708 TIP3 H2   HT     0.417000        1.0080           0
+    2649 WT1  1709 TIP3 OH2  OT    -0.834000       15.9994           0
+    2650 WT1  1709 TIP3 H1   HT     0.417000        1.0080           0
+    2651 WT1  1709 TIP3 H2   HT     0.417000        1.0080           0
+    2652 WT1  1711 TIP3 OH2  OT    -0.834000       15.9994           0
+    2653 WT1  1711 TIP3 H1   HT     0.417000        1.0080           0
+    2654 WT1  1711 TIP3 H2   HT     0.417000        1.0080           0
+    2655 WT1  1713 TIP3 OH2  OT    -0.834000       15.9994           0
+    2656 WT1  1713 TIP3 H1   HT     0.417000        1.0080           0
+    2657 WT1  1713 TIP3 H2   HT     0.417000        1.0080           0
+    2658 WT1  1718 TIP3 OH2  OT    -0.834000       15.9994           0
+    2659 WT1  1718 TIP3 H1   HT     0.417000        1.0080           0
+    2660 WT1  1718 TIP3 H2   HT     0.417000        1.0080           0
+    2661 WT1  1719 TIP3 OH2  OT    -0.834000       15.9994           0
+    2662 WT1  1719 TIP3 H1   HT     0.417000        1.0080           0
+    2663 WT1  1719 TIP3 H2   HT     0.417000        1.0080           0
+    2664 WT1  1722 TIP3 OH2  OT    -0.834000       15.9994           0
+    2665 WT1  1722 TIP3 H1   HT     0.417000        1.0080           0
+    2666 WT1  1722 TIP3 H2   HT     0.417000        1.0080           0
+    2667 WT1  1723 TIP3 OH2  OT    -0.834000       15.9994           0
+    2668 WT1  1723 TIP3 H1   HT     0.417000        1.0080           0
+    2669 WT1  1723 TIP3 H2   HT     0.417000        1.0080           0
+    2670 WT1  1725 TIP3 OH2  OT    -0.834000       15.9994           0
+    2671 WT1  1725 TIP3 H1   HT     0.417000        1.0080           0
+    2672 WT1  1725 TIP3 H2   HT     0.417000        1.0080           0
+    2673 WT1  1727 TIP3 OH2  OT    -0.834000       15.9994           0
+    2674 WT1  1727 TIP3 H1   HT     0.417000        1.0080           0
+    2675 WT1  1727 TIP3 H2   HT     0.417000        1.0080           0
+    2676 WT1  1728 TIP3 OH2  OT    -0.834000       15.9994           0
+    2677 WT1  1728 TIP3 H1   HT     0.417000        1.0080           0
+    2678 WT1  1728 TIP3 H2   HT     0.417000        1.0080           0
+    2679 WT1  1729 TIP3 OH2  OT    -0.834000       15.9994           0
+    2680 WT1  1729 TIP3 H1   HT     0.417000        1.0080           0
+    2681 WT1  1729 TIP3 H2   HT     0.417000        1.0080           0
+    2682 WT1  1730 TIP3 OH2  OT    -0.834000       15.9994           0
+    2683 WT1  1730 TIP3 H1   HT     0.417000        1.0080           0
+    2684 WT1  1730 TIP3 H2   HT     0.417000        1.0080           0
+    2685 WT1  1731 TIP3 OH2  OT    -0.834000       15.9994           0
+    2686 WT1  1731 TIP3 H1   HT     0.417000        1.0080           0
+    2687 WT1  1731 TIP3 H2   HT     0.417000        1.0080           0
+    2688 WT1  1732 TIP3 OH2  OT    -0.834000       15.9994           0
+    2689 WT1  1732 TIP3 H1   HT     0.417000        1.0080           0
+    2690 WT1  1732 TIP3 H2   HT     0.417000        1.0080           0
+    2691 WT1  1733 TIP3 OH2  OT    -0.834000       15.9994           0
+    2692 WT1  1733 TIP3 H1   HT     0.417000        1.0080           0
+    2693 WT1  1733 TIP3 H2   HT     0.417000        1.0080           0
+    2694 WT1  1734 TIP3 OH2  OT    -0.834000       15.9994           0
+    2695 WT1  1734 TIP3 H1   HT     0.417000        1.0080           0
+    2696 WT1  1734 TIP3 H2   HT     0.417000        1.0080           0
+    2697 WT1  1735 TIP3 OH2  OT    -0.834000       15.9994           0
+    2698 WT1  1735 TIP3 H1   HT     0.417000        1.0080           0
+    2699 WT1  1735 TIP3 H2   HT     0.417000        1.0080           0
+    2700 WT1  1737 TIP3 OH2  OT    -0.834000       15.9994           0
+    2701 WT1  1737 TIP3 H1   HT     0.417000        1.0080           0
+    2702 WT1  1737 TIP3 H2   HT     0.417000        1.0080           0
+    2703 WT1  1738 TIP3 OH2  OT    -0.834000       15.9994           0
+    2704 WT1  1738 TIP3 H1   HT     0.417000        1.0080           0
+    2705 WT1  1738 TIP3 H2   HT     0.417000        1.0080           0
+    2706 WT1  1744 TIP3 OH2  OT    -0.834000       15.9994           0
+    2707 WT1  1744 TIP3 H1   HT     0.417000        1.0080           0
+    2708 WT1  1744 TIP3 H2   HT     0.417000        1.0080           0
+    2709 WT1  1746 TIP3 OH2  OT    -0.834000       15.9994           0
+    2710 WT1  1746 TIP3 H1   HT     0.417000        1.0080           0
+    2711 WT1  1746 TIP3 H2   HT     0.417000        1.0080           0
+    2712 WT1  1749 TIP3 OH2  OT    -0.834000       15.9994           0
+    2713 WT1  1749 TIP3 H1   HT     0.417000        1.0080           0
+    2714 WT1  1749 TIP3 H2   HT     0.417000        1.0080           0
+    2715 WT1  1750 TIP3 OH2  OT    -0.834000       15.9994           0
+    2716 WT1  1750 TIP3 H1   HT     0.417000        1.0080           0
+    2717 WT1  1750 TIP3 H2   HT     0.417000        1.0080           0
+    2718 WT1  1751 TIP3 OH2  OT    -0.834000       15.9994           0
+    2719 WT1  1751 TIP3 H1   HT     0.417000        1.0080           0
+    2720 WT1  1751 TIP3 H2   HT     0.417000        1.0080           0
+    2721 WT1  1752 TIP3 OH2  OT    -0.834000       15.9994           0
+    2722 WT1  1752 TIP3 H1   HT     0.417000        1.0080           0
+    2723 WT1  1752 TIP3 H2   HT     0.417000        1.0080           0
+    2724 WT1  1755 TIP3 OH2  OT    -0.834000       15.9994           0
+    2725 WT1  1755 TIP3 H1   HT     0.417000        1.0080           0
+    2726 WT1  1755 TIP3 H2   HT     0.417000        1.0080           0
+    2727 WT1  1757 TIP3 OH2  OT    -0.834000       15.9994           0
+    2728 WT1  1757 TIP3 H1   HT     0.417000        1.0080           0
+    2729 WT1  1757 TIP3 H2   HT     0.417000        1.0080           0
+    2730 WT1  1764 TIP3 OH2  OT    -0.834000       15.9994           0
+    2731 WT1  1764 TIP3 H1   HT     0.417000        1.0080           0
+    2732 WT1  1764 TIP3 H2   HT     0.417000        1.0080           0
+    2733 WT1  1766 TIP3 OH2  OT    -0.834000       15.9994           0
+    2734 WT1  1766 TIP3 H1   HT     0.417000        1.0080           0
+    2735 WT1  1766 TIP3 H2   HT     0.417000        1.0080           0
+    2736 WT1  1767 TIP3 OH2  OT    -0.834000       15.9994           0
+    2737 WT1  1767 TIP3 H1   HT     0.417000        1.0080           0
+    2738 WT1  1767 TIP3 H2   HT     0.417000        1.0080           0
+    2739 WT1  1769 TIP3 OH2  OT    -0.834000       15.9994           0
+    2740 WT1  1769 TIP3 H1   HT     0.417000        1.0080           0
+    2741 WT1  1769 TIP3 H2   HT     0.417000        1.0080           0
+    2742 WT1  1770 TIP3 OH2  OT    -0.834000       15.9994           0
+    2743 WT1  1770 TIP3 H1   HT     0.417000        1.0080           0
+    2744 WT1  1770 TIP3 H2   HT     0.417000        1.0080           0
+    2745 WT1  1771 TIP3 OH2  OT    -0.834000       15.9994           0
+    2746 WT1  1771 TIP3 H1   HT     0.417000        1.0080           0
+    2747 WT1  1771 TIP3 H2   HT     0.417000        1.0080           0
+    2748 WT1  1772 TIP3 OH2  OT    -0.834000       15.9994           0
+    2749 WT1  1772 TIP3 H1   HT     0.417000        1.0080           0
+    2750 WT1  1772 TIP3 H2   HT     0.417000        1.0080           0
+    2751 WT1  1773 TIP3 OH2  OT    -0.834000       15.9994           0
+    2752 WT1  1773 TIP3 H1   HT     0.417000        1.0080           0
+    2753 WT1  1773 TIP3 H2   HT     0.417000        1.0080           0
+    2754 WT1  1774 TIP3 OH2  OT    -0.834000       15.9994           0
+    2755 WT1  1774 TIP3 H1   HT     0.417000        1.0080           0
+    2756 WT1  1774 TIP3 H2   HT     0.417000        1.0080           0
+    2757 WT1  1775 TIP3 OH2  OT    -0.834000       15.9994           0
+    2758 WT1  1775 TIP3 H1   HT     0.417000        1.0080           0
+    2759 WT1  1775 TIP3 H2   HT     0.417000        1.0080           0
+    2760 WT1  1776 TIP3 OH2  OT    -0.834000       15.9994           0
+    2761 WT1  1776 TIP3 H1   HT     0.417000        1.0080           0
+    2762 WT1  1776 TIP3 H2   HT     0.417000        1.0080           0
+    2763 WT1  1777 TIP3 OH2  OT    -0.834000       15.9994           0
+    2764 WT1  1777 TIP3 H1   HT     0.417000        1.0080           0
+    2765 WT1  1777 TIP3 H2   HT     0.417000        1.0080           0
+    2766 WT1  1778 TIP3 OH2  OT    -0.834000       15.9994           0
+    2767 WT1  1778 TIP3 H1   HT     0.417000        1.0080           0
+    2768 WT1  1778 TIP3 H2   HT     0.417000        1.0080           0
+    2769 WT1  1780 TIP3 OH2  OT    -0.834000       15.9994           0
+    2770 WT1  1780 TIP3 H1   HT     0.417000        1.0080           0
+    2771 WT1  1780 TIP3 H2   HT     0.417000        1.0080           0
+    2772 WT1  1784 TIP3 OH2  OT    -0.834000       15.9994           0
+    2773 WT1  1784 TIP3 H1   HT     0.417000        1.0080           0
+    2774 WT1  1784 TIP3 H2   HT     0.417000        1.0080           0
+    2775 WT1  1785 TIP3 OH2  OT    -0.834000       15.9994           0
+    2776 WT1  1785 TIP3 H1   HT     0.417000        1.0080           0
+    2777 WT1  1785 TIP3 H2   HT     0.417000        1.0080           0
+    2778 WT1  1788 TIP3 OH2  OT    -0.834000       15.9994           0
+    2779 WT1  1788 TIP3 H1   HT     0.417000        1.0080           0
+    2780 WT1  1788 TIP3 H2   HT     0.417000        1.0080           0
+    2781 WT1  1789 TIP3 OH2  OT    -0.834000       15.9994           0
+    2782 WT1  1789 TIP3 H1   HT     0.417000        1.0080           0
+    2783 WT1  1789 TIP3 H2   HT     0.417000        1.0080           0
+    2784 WT1  1790 TIP3 OH2  OT    -0.834000       15.9994           0
+    2785 WT1  1790 TIP3 H1   HT     0.417000        1.0080           0
+    2786 WT1  1790 TIP3 H2   HT     0.417000        1.0080           0
+    2787 WT1  1791 TIP3 OH2  OT    -0.834000       15.9994           0
+    2788 WT1  1791 TIP3 H1   HT     0.417000        1.0080           0
+    2789 WT1  1791 TIP3 H2   HT     0.417000        1.0080           0
+    2790 WT1  1793 TIP3 OH2  OT    -0.834000       15.9994           0
+    2791 WT1  1793 TIP3 H1   HT     0.417000        1.0080           0
+    2792 WT1  1793 TIP3 H2   HT     0.417000        1.0080           0
+    2793 WT1  1794 TIP3 OH2  OT    -0.834000       15.9994           0
+    2794 WT1  1794 TIP3 H1   HT     0.417000        1.0080           0
+    2795 WT1  1794 TIP3 H2   HT     0.417000        1.0080           0
+    2796 WT1  1795 TIP3 OH2  OT    -0.834000       15.9994           0
+    2797 WT1  1795 TIP3 H1   HT     0.417000        1.0080           0
+    2798 WT1  1795 TIP3 H2   HT     0.417000        1.0080           0
+    2799 WT1  1796 TIP3 OH2  OT    -0.834000       15.9994           0
+    2800 WT1  1796 TIP3 H1   HT     0.417000        1.0080           0
+    2801 WT1  1796 TIP3 H2   HT     0.417000        1.0080           0
+    2802 WT1  1797 TIP3 OH2  OT    -0.834000       15.9994           0
+    2803 WT1  1797 TIP3 H1   HT     0.417000        1.0080           0
+    2804 WT1  1797 TIP3 H2   HT     0.417000        1.0080           0
+    2805 WT1  1798 TIP3 OH2  OT    -0.834000       15.9994           0
+    2806 WT1  1798 TIP3 H1   HT     0.417000        1.0080           0
+    2807 WT1  1798 TIP3 H2   HT     0.417000        1.0080           0
+    2808 WT1  1799 TIP3 OH2  OT    -0.834000       15.9994           0
+    2809 WT1  1799 TIP3 H1   HT     0.417000        1.0080           0
+    2810 WT1  1799 TIP3 H2   HT     0.417000        1.0080           0
+    2811 WT1  1808 TIP3 OH2  OT    -0.834000       15.9994           0
+    2812 WT1  1808 TIP3 H1   HT     0.417000        1.0080           0
+    2813 WT1  1808 TIP3 H2   HT     0.417000        1.0080           0
+    2814 WT1  1810 TIP3 OH2  OT    -0.834000       15.9994           0
+    2815 WT1  1810 TIP3 H1   HT     0.417000        1.0080           0
+    2816 WT1  1810 TIP3 H2   HT     0.417000        1.0080           0
+    2817 WT1  1811 TIP3 OH2  OT    -0.834000       15.9994           0
+    2818 WT1  1811 TIP3 H1   HT     0.417000        1.0080           0
+    2819 WT1  1811 TIP3 H2   HT     0.417000        1.0080           0
+    2820 WT1  1812 TIP3 OH2  OT    -0.834000       15.9994           0
+    2821 WT1  1812 TIP3 H1   HT     0.417000        1.0080           0
+    2822 WT1  1812 TIP3 H2   HT     0.417000        1.0080           0
+    2823 WT1  1813 TIP3 OH2  OT    -0.834000       15.9994           0
+    2824 WT1  1813 TIP3 H1   HT     0.417000        1.0080           0
+    2825 WT1  1813 TIP3 H2   HT     0.417000        1.0080           0
+    2826 WT1  1814 TIP3 OH2  OT    -0.834000       15.9994           0
+    2827 WT1  1814 TIP3 H1   HT     0.417000        1.0080           0
+    2828 WT1  1814 TIP3 H2   HT     0.417000        1.0080           0
+    2829 WT1  1815 TIP3 OH2  OT    -0.834000       15.9994           0
+    2830 WT1  1815 TIP3 H1   HT     0.417000        1.0080           0
+    2831 WT1  1815 TIP3 H2   HT     0.417000        1.0080           0
+    2832 WT1  1816 TIP3 OH2  OT    -0.834000       15.9994           0
+    2833 WT1  1816 TIP3 H1   HT     0.417000        1.0080           0
+    2834 WT1  1816 TIP3 H2   HT     0.417000        1.0080           0
+    2835 WT1  1817 TIP3 OH2  OT    -0.834000       15.9994           0
+    2836 WT1  1817 TIP3 H1   HT     0.417000        1.0080           0
+    2837 WT1  1817 TIP3 H2   HT     0.417000        1.0080           0
+    2838 WT1  1818 TIP3 OH2  OT    -0.834000       15.9994           0
+    2839 WT1  1818 TIP3 H1   HT     0.417000        1.0080           0
+    2840 WT1  1818 TIP3 H2   HT     0.417000        1.0080           0
+    2841 WT1  1819 TIP3 OH2  OT    -0.834000       15.9994           0
+    2842 WT1  1819 TIP3 H1   HT     0.417000        1.0080           0
+    2843 WT1  1819 TIP3 H2   HT     0.417000        1.0080           0
+    2844 WT1  1820 TIP3 OH2  OT    -0.834000       15.9994           0
+    2845 WT1  1820 TIP3 H1   HT     0.417000        1.0080           0
+    2846 WT1  1820 TIP3 H2   HT     0.417000        1.0080           0
+    2847 WT1  1821 TIP3 OH2  OT    -0.834000       15.9994           0
+    2848 WT1  1821 TIP3 H1   HT     0.417000        1.0080           0
+    2849 WT1  1821 TIP3 H2   HT     0.417000        1.0080           0
+    2850 WT1  1824 TIP3 OH2  OT    -0.834000       15.9994           0
+    2851 WT1  1824 TIP3 H1   HT     0.417000        1.0080           0
+    2852 WT1  1824 TIP3 H2   HT     0.417000        1.0080           0
+    2853 WT1  1829 TIP3 OH2  OT    -0.834000       15.9994           0
+    2854 WT1  1829 TIP3 H1   HT     0.417000        1.0080           0
+    2855 WT1  1829 TIP3 H2   HT     0.417000        1.0080           0
+    2856 WT1  1830 TIP3 OH2  OT    -0.834000       15.9994           0
+    2857 WT1  1830 TIP3 H1   HT     0.417000        1.0080           0
+    2858 WT1  1830 TIP3 H2   HT     0.417000        1.0080           0
+    2859 WT1  1831 TIP3 OH2  OT    -0.834000       15.9994           0
+    2860 WT1  1831 TIP3 H1   HT     0.417000        1.0080           0
+    2861 WT1  1831 TIP3 H2   HT     0.417000        1.0080           0
+    2862 WT1  1832 TIP3 OH2  OT    -0.834000       15.9994           0
+    2863 WT1  1832 TIP3 H1   HT     0.417000        1.0080           0
+    2864 WT1  1832 TIP3 H2   HT     0.417000        1.0080           0
+    2865 WT1  1833 TIP3 OH2  OT    -0.834000       15.9994           0
+    2866 WT1  1833 TIP3 H1   HT     0.417000        1.0080           0
+    2867 WT1  1833 TIP3 H2   HT     0.417000        1.0080           0
+    2868 WT1  1835 TIP3 OH2  OT    -0.834000       15.9994           0
+    2869 WT1  1835 TIP3 H1   HT     0.417000        1.0080           0
+    2870 WT1  1835 TIP3 H2   HT     0.417000        1.0080           0
+    2871 WT1  1836 TIP3 OH2  OT    -0.834000       15.9994           0
+    2872 WT1  1836 TIP3 H1   HT     0.417000        1.0080           0
+    2873 WT1  1836 TIP3 H2   HT     0.417000        1.0080           0
+    2874 WT1  1837 TIP3 OH2  OT    -0.834000       15.9994           0
+    2875 WT1  1837 TIP3 H1   HT     0.417000        1.0080           0
+    2876 WT1  1837 TIP3 H2   HT     0.417000        1.0080           0
+    2877 WT1  1838 TIP3 OH2  OT    -0.834000       15.9994           0
+    2878 WT1  1838 TIP3 H1   HT     0.417000        1.0080           0
+    2879 WT1  1838 TIP3 H2   HT     0.417000        1.0080           0
+    2880 WT1  1839 TIP3 OH2  OT    -0.834000       15.9994           0
+    2881 WT1  1839 TIP3 H1   HT     0.417000        1.0080           0
+    2882 WT1  1839 TIP3 H2   HT     0.417000        1.0080           0
+    2883 WT1  1840 TIP3 OH2  OT    -0.834000       15.9994           0
+    2884 WT1  1840 TIP3 H1   HT     0.417000        1.0080           0
+    2885 WT1  1840 TIP3 H2   HT     0.417000        1.0080           0
+    2886 WT1  1841 TIP3 OH2  OT    -0.834000       15.9994           0
+    2887 WT1  1841 TIP3 H1   HT     0.417000        1.0080           0
+    2888 WT1  1841 TIP3 H2   HT     0.417000        1.0080           0
+    2889 WT1  1842 TIP3 OH2  OT    -0.834000       15.9994           0
+    2890 WT1  1842 TIP3 H1   HT     0.417000        1.0080           0
+    2891 WT1  1842 TIP3 H2   HT     0.417000        1.0080           0
+    2892 WT1  1844 TIP3 OH2  OT    -0.834000       15.9994           0
+    2893 WT1  1844 TIP3 H1   HT     0.417000        1.0080           0
+    2894 WT1  1844 TIP3 H2   HT     0.417000        1.0080           0
+    2895 WT1  1847 TIP3 OH2  OT    -0.834000       15.9994           0
+    2896 WT1  1847 TIP3 H1   HT     0.417000        1.0080           0
+    2897 WT1  1847 TIP3 H2   HT     0.417000        1.0080           0
+    2898 WT1  1850 TIP3 OH2  OT    -0.834000       15.9994           0
+    2899 WT1  1850 TIP3 H1   HT     0.417000        1.0080           0
+    2900 WT1  1850 TIP3 H2   HT     0.417000        1.0080           0
+    2901 WT1  1851 TIP3 OH2  OT    -0.834000       15.9994           0
+    2902 WT1  1851 TIP3 H1   HT     0.417000        1.0080           0
+    2903 WT1  1851 TIP3 H2   HT     0.417000        1.0080           0
+    2904 WT1  1852 TIP3 OH2  OT    -0.834000       15.9994           0
+    2905 WT1  1852 TIP3 H1   HT     0.417000        1.0080           0
+    2906 WT1  1852 TIP3 H2   HT     0.417000        1.0080           0
+    2907 WT1  1853 TIP3 OH2  OT    -0.834000       15.9994           0
+    2908 WT1  1853 TIP3 H1   HT     0.417000        1.0080           0
+    2909 WT1  1853 TIP3 H2   HT     0.417000        1.0080           0
+    2910 WT1  1854 TIP3 OH2  OT    -0.834000       15.9994           0
+    2911 WT1  1854 TIP3 H1   HT     0.417000        1.0080           0
+    2912 WT1  1854 TIP3 H2   HT     0.417000        1.0080           0
+    2913 WT1  1856 TIP3 OH2  OT    -0.834000       15.9994           0
+    2914 WT1  1856 TIP3 H1   HT     0.417000        1.0080           0
+    2915 WT1  1856 TIP3 H2   HT     0.417000        1.0080           0
+    2916 WT1  1857 TIP3 OH2  OT    -0.834000       15.9994           0
+    2917 WT1  1857 TIP3 H1   HT     0.417000        1.0080           0
+    2918 WT1  1857 TIP3 H2   HT     0.417000        1.0080           0
+    2919 WT1  1858 TIP3 OH2  OT    -0.834000       15.9994           0
+    2920 WT1  1858 TIP3 H1   HT     0.417000        1.0080           0
+    2921 WT1  1858 TIP3 H2   HT     0.417000        1.0080           0
+    2922 WT1  1859 TIP3 OH2  OT    -0.834000       15.9994           0
+    2923 WT1  1859 TIP3 H1   HT     0.417000        1.0080           0
+    2924 WT1  1859 TIP3 H2   HT     0.417000        1.0080           0
+    2925 WT1  1860 TIP3 OH2  OT    -0.834000       15.9994           0
+    2926 WT1  1860 TIP3 H1   HT     0.417000        1.0080           0
+    2927 WT1  1860 TIP3 H2   HT     0.417000        1.0080           0
+    2928 WT1  1862 TIP3 OH2  OT    -0.834000       15.9994           0
+    2929 WT1  1862 TIP3 H1   HT     0.417000        1.0080           0
+    2930 WT1  1862 TIP3 H2   HT     0.417000        1.0080           0
+    2931 WT1  1864 TIP3 OH2  OT    -0.834000       15.9994           0
+    2932 WT1  1864 TIP3 H1   HT     0.417000        1.0080           0
+    2933 WT1  1864 TIP3 H2   HT     0.417000        1.0080           0
+    2934 WT1  1866 TIP3 OH2  OT    -0.834000       15.9994           0
+    2935 WT1  1866 TIP3 H1   HT     0.417000        1.0080           0
+    2936 WT1  1866 TIP3 H2   HT     0.417000        1.0080           0
+    2937 WT1  1870 TIP3 OH2  OT    -0.834000       15.9994           0
+    2938 WT1  1870 TIP3 H1   HT     0.417000        1.0080           0
+    2939 WT1  1870 TIP3 H2   HT     0.417000        1.0080           0
+    2940 WT1  1871 TIP3 OH2  OT    -0.834000       15.9994           0
+    2941 WT1  1871 TIP3 H1   HT     0.417000        1.0080           0
+    2942 WT1  1871 TIP3 H2   HT     0.417000        1.0080           0
+    2943 WT1  1872 TIP3 OH2  OT    -0.834000       15.9994           0
+    2944 WT1  1872 TIP3 H1   HT     0.417000        1.0080           0
+    2945 WT1  1872 TIP3 H2   HT     0.417000        1.0080           0
+    2946 WT1  1873 TIP3 OH2  OT    -0.834000       15.9994           0
+    2947 WT1  1873 TIP3 H1   HT     0.417000        1.0080           0
+    2948 WT1  1873 TIP3 H2   HT     0.417000        1.0080           0
+    2949 WT1  1874 TIP3 OH2  OT    -0.834000       15.9994           0
+    2950 WT1  1874 TIP3 H1   HT     0.417000        1.0080           0
+    2951 WT1  1874 TIP3 H2   HT     0.417000        1.0080           0
+    2952 WT1  1875 TIP3 OH2  OT    -0.834000       15.9994           0
+    2953 WT1  1875 TIP3 H1   HT     0.417000        1.0080           0
+    2954 WT1  1875 TIP3 H2   HT     0.417000        1.0080           0
+    2955 WT1  1876 TIP3 OH2  OT    -0.834000       15.9994           0
+    2956 WT1  1876 TIP3 H1   HT     0.417000        1.0080           0
+    2957 WT1  1876 TIP3 H2   HT     0.417000        1.0080           0
+    2958 WT1  1878 TIP3 OH2  OT    -0.834000       15.9994           0
+    2959 WT1  1878 TIP3 H1   HT     0.417000        1.0080           0
+    2960 WT1  1878 TIP3 H2   HT     0.417000        1.0080           0
+    2961 WT1  1879 TIP3 OH2  OT    -0.834000       15.9994           0
+    2962 WT1  1879 TIP3 H1   HT     0.417000        1.0080           0
+    2963 WT1  1879 TIP3 H2   HT     0.417000        1.0080           0
+    2964 WT1  1880 TIP3 OH2  OT    -0.834000       15.9994           0
+    2965 WT1  1880 TIP3 H1   HT     0.417000        1.0080           0
+    2966 WT1  1880 TIP3 H2   HT     0.417000        1.0080           0
+    2967 WT1  1881 TIP3 OH2  OT    -0.834000       15.9994           0
+    2968 WT1  1881 TIP3 H1   HT     0.417000        1.0080           0
+    2969 WT1  1881 TIP3 H2   HT     0.417000        1.0080           0
+    2970 WT1  1882 TIP3 OH2  OT    -0.834000       15.9994           0
+    2971 WT1  1882 TIP3 H1   HT     0.417000        1.0080           0
+    2972 WT1  1882 TIP3 H2   HT     0.417000        1.0080           0
+    2973 WT1  1883 TIP3 OH2  OT    -0.834000       15.9994           0
+    2974 WT1  1883 TIP3 H1   HT     0.417000        1.0080           0
+    2975 WT1  1883 TIP3 H2   HT     0.417000        1.0080           0
+    2976 WT1  1885 TIP3 OH2  OT    -0.834000       15.9994           0
+    2977 WT1  1885 TIP3 H1   HT     0.417000        1.0080           0
+    2978 WT1  1885 TIP3 H2   HT     0.417000        1.0080           0
+    2979 WT1  1891 TIP3 OH2  OT    -0.834000       15.9994           0
+    2980 WT1  1891 TIP3 H1   HT     0.417000        1.0080           0
+    2981 WT1  1891 TIP3 H2   HT     0.417000        1.0080           0
+    2982 WT1  1892 TIP3 OH2  OT    -0.834000       15.9994           0
+    2983 WT1  1892 TIP3 H1   HT     0.417000        1.0080           0
+    2984 WT1  1892 TIP3 H2   HT     0.417000        1.0080           0
+    2985 WT1  1894 TIP3 OH2  OT    -0.834000       15.9994           0
+    2986 WT1  1894 TIP3 H1   HT     0.417000        1.0080           0
+    2987 WT1  1894 TIP3 H2   HT     0.417000        1.0080           0
+    2988 WT1  1895 TIP3 OH2  OT    -0.834000       15.9994           0
+    2989 WT1  1895 TIP3 H1   HT     0.417000        1.0080           0
+    2990 WT1  1895 TIP3 H2   HT     0.417000        1.0080           0
+    2991 WT1  1896 TIP3 OH2  OT    -0.834000       15.9994           0
+    2992 WT1  1896 TIP3 H1   HT     0.417000        1.0080           0
+    2993 WT1  1896 TIP3 H2   HT     0.417000        1.0080           0
+    2994 WT1  1897 TIP3 OH2  OT    -0.834000       15.9994           0
+    2995 WT1  1897 TIP3 H1   HT     0.417000        1.0080           0
+    2996 WT1  1897 TIP3 H2   HT     0.417000        1.0080           0
+    2997 WT1  1898 TIP3 OH2  OT    -0.834000       15.9994           0
+    2998 WT1  1898 TIP3 H1   HT     0.417000        1.0080           0
+    2999 WT1  1898 TIP3 H2   HT     0.417000        1.0080           0
+    3000 WT1  1899 TIP3 OH2  OT    -0.834000       15.9994           0
+    3001 WT1  1899 TIP3 H1   HT     0.417000        1.0080           0
+    3002 WT1  1899 TIP3 H2   HT     0.417000        1.0080           0
+    3003 WT1  1900 TIP3 OH2  OT    -0.834000       15.9994           0
+    3004 WT1  1900 TIP3 H1   HT     0.417000        1.0080           0
+    3005 WT1  1900 TIP3 H2   HT     0.417000        1.0080           0
+    3006 WT1  1901 TIP3 OH2  OT    -0.834000       15.9994           0
+    3007 WT1  1901 TIP3 H1   HT     0.417000        1.0080           0
+    3008 WT1  1901 TIP3 H2   HT     0.417000        1.0080           0
+    3009 WT1  1902 TIP3 OH2  OT    -0.834000       15.9994           0
+    3010 WT1  1902 TIP3 H1   HT     0.417000        1.0080           0
+    3011 WT1  1902 TIP3 H2   HT     0.417000        1.0080           0
+    3012 WT1  1906 TIP3 OH2  OT    -0.834000       15.9994           0
+    3013 WT1  1906 TIP3 H1   HT     0.417000        1.0080           0
+    3014 WT1  1906 TIP3 H2   HT     0.417000        1.0080           0
+    3015 WT1  1907 TIP3 OH2  OT    -0.834000       15.9994           0
+    3016 WT1  1907 TIP3 H1   HT     0.417000        1.0080           0
+    3017 WT1  1907 TIP3 H2   HT     0.417000        1.0080           0
+    3018 WT1  1911 TIP3 OH2  OT    -0.834000       15.9994           0
+    3019 WT1  1911 TIP3 H1   HT     0.417000        1.0080           0
+    3020 WT1  1911 TIP3 H2   HT     0.417000        1.0080           0
+    3021 WT1  1912 TIP3 OH2  OT    -0.834000       15.9994           0
+    3022 WT1  1912 TIP3 H1   HT     0.417000        1.0080           0
+    3023 WT1  1912 TIP3 H2   HT     0.417000        1.0080           0
+    3024 WT1  1913 TIP3 OH2  OT    -0.834000       15.9994           0
+    3025 WT1  1913 TIP3 H1   HT     0.417000        1.0080           0
+    3026 WT1  1913 TIP3 H2   HT     0.417000        1.0080           0
+    3027 WT1  1914 TIP3 OH2  OT    -0.834000       15.9994           0
+    3028 WT1  1914 TIP3 H1   HT     0.417000        1.0080           0
+    3029 WT1  1914 TIP3 H2   HT     0.417000        1.0080           0
+    3030 WT1  1915 TIP3 OH2  OT    -0.834000       15.9994           0
+    3031 WT1  1915 TIP3 H1   HT     0.417000        1.0080           0
+    3032 WT1  1915 TIP3 H2   HT     0.417000        1.0080           0
+    3033 WT1  1916 TIP3 OH2  OT    -0.834000       15.9994           0
+    3034 WT1  1916 TIP3 H1   HT     0.417000        1.0080           0
+    3035 WT1  1916 TIP3 H2   HT     0.417000        1.0080           0
+    3036 WT1  1918 TIP3 OH2  OT    -0.834000       15.9994           0
+    3037 WT1  1918 TIP3 H1   HT     0.417000        1.0080           0
+    3038 WT1  1918 TIP3 H2   HT     0.417000        1.0080           0
+    3039 WT1  1919 TIP3 OH2  OT    -0.834000       15.9994           0
+    3040 WT1  1919 TIP3 H1   HT     0.417000        1.0080           0
+    3041 WT1  1919 TIP3 H2   HT     0.417000        1.0080           0
+    3042 WT1  1920 TIP3 OH2  OT    -0.834000       15.9994           0
+    3043 WT1  1920 TIP3 H1   HT     0.417000        1.0080           0
+    3044 WT1  1920 TIP3 H2   HT     0.417000        1.0080           0
+    3045 WT1  1921 TIP3 OH2  OT    -0.834000       15.9994           0
+    3046 WT1  1921 TIP3 H1   HT     0.417000        1.0080           0
+    3047 WT1  1921 TIP3 H2   HT     0.417000        1.0080           0
+    3048 WT1  1922 TIP3 OH2  OT    -0.834000       15.9994           0
+    3049 WT1  1922 TIP3 H1   HT     0.417000        1.0080           0
+    3050 WT1  1922 TIP3 H2   HT     0.417000        1.0080           0
+    3051 WT1  1923 TIP3 OH2  OT    -0.834000       15.9994           0
+    3052 WT1  1923 TIP3 H1   HT     0.417000        1.0080           0
+    3053 WT1  1923 TIP3 H2   HT     0.417000        1.0080           0
+    3054 WT1  1924 TIP3 OH2  OT    -0.834000       15.9994           0
+    3055 WT1  1924 TIP3 H1   HT     0.417000        1.0080           0
+    3056 WT1  1924 TIP3 H2   HT     0.417000        1.0080           0
+    3057 WT1  1925 TIP3 OH2  OT    -0.834000       15.9994           0
+    3058 WT1  1925 TIP3 H1   HT     0.417000        1.0080           0
+    3059 WT1  1925 TIP3 H2   HT     0.417000        1.0080           0
+    3060 WT1  1926 TIP3 OH2  OT    -0.834000       15.9994           0
+    3061 WT1  1926 TIP3 H1   HT     0.417000        1.0080           0
+    3062 WT1  1926 TIP3 H2   HT     0.417000        1.0080           0
+    3063 WT1  1934 TIP3 OH2  OT    -0.834000       15.9994           0
+    3064 WT1  1934 TIP3 H1   HT     0.417000        1.0080           0
+    3065 WT1  1934 TIP3 H2   HT     0.417000        1.0080           0
+    3066 WT1  1935 TIP3 OH2  OT    -0.834000       15.9994           0
+    3067 WT1  1935 TIP3 H1   HT     0.417000        1.0080           0
+    3068 WT1  1935 TIP3 H2   HT     0.417000        1.0080           0
+    3069 WT1  1936 TIP3 OH2  OT    -0.834000       15.9994           0
+    3070 WT1  1936 TIP3 H1   HT     0.417000        1.0080           0
+    3071 WT1  1936 TIP3 H2   HT     0.417000        1.0080           0
+    3072 WT1  1937 TIP3 OH2  OT    -0.834000       15.9994           0
+    3073 WT1  1937 TIP3 H1   HT     0.417000        1.0080           0
+    3074 WT1  1937 TIP3 H2   HT     0.417000        1.0080           0
+    3075 WT1  1938 TIP3 OH2  OT    -0.834000       15.9994           0
+    3076 WT1  1938 TIP3 H1   HT     0.417000        1.0080           0
+    3077 WT1  1938 TIP3 H2   HT     0.417000        1.0080           0
+    3078 WT1  1939 TIP3 OH2  OT    -0.834000       15.9994           0
+    3079 WT1  1939 TIP3 H1   HT     0.417000        1.0080           0
+    3080 WT1  1939 TIP3 H2   HT     0.417000        1.0080           0
+    3081 WT1  1940 TIP3 OH2  OT    -0.834000       15.9994           0
+    3082 WT1  1940 TIP3 H1   HT     0.417000        1.0080           0
+    3083 WT1  1940 TIP3 H2   HT     0.417000        1.0080           0
+    3084 WT1  1942 TIP3 OH2  OT    -0.834000       15.9994           0
+    3085 WT1  1942 TIP3 H1   HT     0.417000        1.0080           0
+    3086 WT1  1942 TIP3 H2   HT     0.417000        1.0080           0
+    3087 WT1  1943 TIP3 OH2  OT    -0.834000       15.9994           0
+    3088 WT1  1943 TIP3 H1   HT     0.417000        1.0080           0
+    3089 WT1  1943 TIP3 H2   HT     0.417000        1.0080           0
+    3090 WT1  1944 TIP3 OH2  OT    -0.834000       15.9994           0
+    3091 WT1  1944 TIP3 H1   HT     0.417000        1.0080           0
+    3092 WT1  1944 TIP3 H2   HT     0.417000        1.0080           0
+    3093 WT1  1945 TIP3 OH2  OT    -0.834000       15.9994           0
+    3094 WT1  1945 TIP3 H1   HT     0.417000        1.0080           0
+    3095 WT1  1945 TIP3 H2   HT     0.417000        1.0080           0
+    3096 WT1  1946 TIP3 OH2  OT    -0.834000       15.9994           0
+    3097 WT1  1946 TIP3 H1   HT     0.417000        1.0080           0
+    3098 WT1  1946 TIP3 H2   HT     0.417000        1.0080           0
+    3099 WT1  1947 TIP3 OH2  OT    -0.834000       15.9994           0
+    3100 WT1  1947 TIP3 H1   HT     0.417000        1.0080           0
+    3101 WT1  1947 TIP3 H2   HT     0.417000        1.0080           0
+    3102 WT1  1948 TIP3 OH2  OT    -0.834000       15.9994           0
+    3103 WT1  1948 TIP3 H1   HT     0.417000        1.0080           0
+    3104 WT1  1948 TIP3 H2   HT     0.417000        1.0080           0
+    3105 WT1  1949 TIP3 OH2  OT    -0.834000       15.9994           0
+    3106 WT1  1949 TIP3 H1   HT     0.417000        1.0080           0
+    3107 WT1  1949 TIP3 H2   HT     0.417000        1.0080           0
+    3108 WT1  1950 TIP3 OH2  OT    -0.834000       15.9994           0
+    3109 WT1  1950 TIP3 H1   HT     0.417000        1.0080           0
+    3110 WT1  1950 TIP3 H2   HT     0.417000        1.0080           0
+    3111 WT1  1952 TIP3 OH2  OT    -0.834000       15.9994           0
+    3112 WT1  1952 TIP3 H1   HT     0.417000        1.0080           0
+    3113 WT1  1952 TIP3 H2   HT     0.417000        1.0080           0
+    3114 WT1  1953 TIP3 OH2  OT    -0.834000       15.9994           0
+    3115 WT1  1953 TIP3 H1   HT     0.417000        1.0080           0
+    3116 WT1  1953 TIP3 H2   HT     0.417000        1.0080           0
+    3117 WT1  1954 TIP3 OH2  OT    -0.834000       15.9994           0
+    3118 WT1  1954 TIP3 H1   HT     0.417000        1.0080           0
+    3119 WT1  1954 TIP3 H2   HT     0.417000        1.0080           0
+    3120 WT1  1955 TIP3 OH2  OT    -0.834000       15.9994           0
+    3121 WT1  1955 TIP3 H1   HT     0.417000        1.0080           0
+    3122 WT1  1955 TIP3 H2   HT     0.417000        1.0080           0
+    3123 WT1  1960 TIP3 OH2  OT    -0.834000       15.9994           0
+    3124 WT1  1960 TIP3 H1   HT     0.417000        1.0080           0
+    3125 WT1  1960 TIP3 H2   HT     0.417000        1.0080           0
+    3126 WT1  1961 TIP3 OH2  OT    -0.834000       15.9994           0
+    3127 WT1  1961 TIP3 H1   HT     0.417000        1.0080           0
+    3128 WT1  1961 TIP3 H2   HT     0.417000        1.0080           0
+    3129 WT1  1963 TIP3 OH2  OT    -0.834000       15.9994           0
+    3130 WT1  1963 TIP3 H1   HT     0.417000        1.0080           0
+    3131 WT1  1963 TIP3 H2   HT     0.417000        1.0080           0
+    3132 WT1  1965 TIP3 OH2  OT    -0.834000       15.9994           0
+    3133 WT1  1965 TIP3 H1   HT     0.417000        1.0080           0
+    3134 WT1  1965 TIP3 H2   HT     0.417000        1.0080           0
+    3135 WT1  1966 TIP3 OH2  OT    -0.834000       15.9994           0
+    3136 WT1  1966 TIP3 H1   HT     0.417000        1.0080           0
+    3137 WT1  1966 TIP3 H2   HT     0.417000        1.0080           0
+    3138 WT1  1967 TIP3 OH2  OT    -0.834000       15.9994           0
+    3139 WT1  1967 TIP3 H1   HT     0.417000        1.0080           0
+    3140 WT1  1967 TIP3 H2   HT     0.417000        1.0080           0
+    3141 WT1  1968 TIP3 OH2  OT    -0.834000       15.9994           0
+    3142 WT1  1968 TIP3 H1   HT     0.417000        1.0080           0
+    3143 WT1  1968 TIP3 H2   HT     0.417000        1.0080           0
+    3144 WT1  1969 TIP3 OH2  OT    -0.834000       15.9994           0
+    3145 WT1  1969 TIP3 H1   HT     0.417000        1.0080           0
+    3146 WT1  1969 TIP3 H2   HT     0.417000        1.0080           0
+    3147 WT1  1976 TIP3 OH2  OT    -0.834000       15.9994           0
+    3148 WT1  1976 TIP3 H1   HT     0.417000        1.0080           0
+    3149 WT1  1976 TIP3 H2   HT     0.417000        1.0080           0
+    3150 WT1  1977 TIP3 OH2  OT    -0.834000       15.9994           0
+    3151 WT1  1977 TIP3 H1   HT     0.417000        1.0080           0
+    3152 WT1  1977 TIP3 H2   HT     0.417000        1.0080           0
+    3153 WT1  1978 TIP3 OH2  OT    -0.834000       15.9994           0
+    3154 WT1  1978 TIP3 H1   HT     0.417000        1.0080           0
+    3155 WT1  1978 TIP3 H2   HT     0.417000        1.0080           0
+    3156 WT1  1980 TIP3 OH2  OT    -0.834000       15.9994           0
+    3157 WT1  1980 TIP3 H1   HT     0.417000        1.0080           0
+    3158 WT1  1980 TIP3 H2   HT     0.417000        1.0080           0
+    3159 WT1  1981 TIP3 OH2  OT    -0.834000       15.9994           0
+    3160 WT1  1981 TIP3 H1   HT     0.417000        1.0080           0
+    3161 WT1  1981 TIP3 H2   HT     0.417000        1.0080           0
+    3162 WT1  1982 TIP3 OH2  OT    -0.834000       15.9994           0
+    3163 WT1  1982 TIP3 H1   HT     0.417000        1.0080           0
+    3164 WT1  1982 TIP3 H2   HT     0.417000        1.0080           0
+    3165 WT1  1984 TIP3 OH2  OT    -0.834000       15.9994           0
+    3166 WT1  1984 TIP3 H1   HT     0.417000        1.0080           0
+    3167 WT1  1984 TIP3 H2   HT     0.417000        1.0080           0
+    3168 WT1  1986 TIP3 OH2  OT    -0.834000       15.9994           0
+    3169 WT1  1986 TIP3 H1   HT     0.417000        1.0080           0
+    3170 WT1  1986 TIP3 H2   HT     0.417000        1.0080           0
+    3171 WT1  1988 TIP3 OH2  OT    -0.834000       15.9994           0
+    3172 WT1  1988 TIP3 H1   HT     0.417000        1.0080           0
+    3173 WT1  1988 TIP3 H2   HT     0.417000        1.0080           0
+    3174 WT1  1989 TIP3 OH2  OT    -0.834000       15.9994           0
+    3175 WT1  1989 TIP3 H1   HT     0.417000        1.0080           0
+    3176 WT1  1989 TIP3 H2   HT     0.417000        1.0080           0
+    3177 WT1  1993 TIP3 OH2  OT    -0.834000       15.9994           0
+    3178 WT1  1993 TIP3 H1   HT     0.417000        1.0080           0
+    3179 WT1  1993 TIP3 H2   HT     0.417000        1.0080           0
+    3180 WT1  1994 TIP3 OH2  OT    -0.834000       15.9994           0
+    3181 WT1  1994 TIP3 H1   HT     0.417000        1.0080           0
+    3182 WT1  1994 TIP3 H2   HT     0.417000        1.0080           0
+    3183 WT1  1998 TIP3 OH2  OT    -0.834000       15.9994           0
+    3184 WT1  1998 TIP3 H1   HT     0.417000        1.0080           0
+    3185 WT1  1998 TIP3 H2   HT     0.417000        1.0080           0
+    3186 WT1  1999 TIP3 OH2  OT    -0.834000       15.9994           0
+    3187 WT1  1999 TIP3 H1   HT     0.417000        1.0080           0
+    3188 WT1  1999 TIP3 H2   HT     0.417000        1.0080           0
+    3189 WT1  2000 TIP3 OH2  OT    -0.834000       15.9994           0
+    3190 WT1  2000 TIP3 H1   HT     0.417000        1.0080           0
+    3191 WT1  2000 TIP3 H2   HT     0.417000        1.0080           0
+    3192 WT1  2001 TIP3 OH2  OT    -0.834000       15.9994           0
+    3193 WT1  2001 TIP3 H1   HT     0.417000        1.0080           0
+    3194 WT1  2001 TIP3 H2   HT     0.417000        1.0080           0
+    3195 WT1  2002 TIP3 OH2  OT    -0.834000       15.9994           0
+    3196 WT1  2002 TIP3 H1   HT     0.417000        1.0080           0
+    3197 WT1  2002 TIP3 H2   HT     0.417000        1.0080           0
+    3198 WT1  2003 TIP3 OH2  OT    -0.834000       15.9994           0
+    3199 WT1  2003 TIP3 H1   HT     0.417000        1.0080           0
+    3200 WT1  2003 TIP3 H2   HT     0.417000        1.0080           0
+    3201 WT1  2005 TIP3 OH2  OT    -0.834000       15.9994           0
+    3202 WT1  2005 TIP3 H1   HT     0.417000        1.0080           0
+    3203 WT1  2005 TIP3 H2   HT     0.417000        1.0080           0
+    3204 WT1  2007 TIP3 OH2  OT    -0.834000       15.9994           0
+    3205 WT1  2007 TIP3 H1   HT     0.417000        1.0080           0
+    3206 WT1  2007 TIP3 H2   HT     0.417000        1.0080           0
+    3207 WT1  2009 TIP3 OH2  OT    -0.834000       15.9994           0
+    3208 WT1  2009 TIP3 H1   HT     0.417000        1.0080           0
+    3209 WT1  2009 TIP3 H2   HT     0.417000        1.0080           0
+    3210 WT1  2011 TIP3 OH2  OT    -0.834000       15.9994           0
+    3211 WT1  2011 TIP3 H1   HT     0.417000        1.0080           0
+    3212 WT1  2011 TIP3 H2   HT     0.417000        1.0080           0
+    3213 WT1  2014 TIP3 OH2  OT    -0.834000       15.9994           0
+    3214 WT1  2014 TIP3 H1   HT     0.417000        1.0080           0
+    3215 WT1  2014 TIP3 H2   HT     0.417000        1.0080           0
+    3216 WT1  2016 TIP3 OH2  OT    -0.834000       15.9994           0
+    3217 WT1  2016 TIP3 H1   HT     0.417000        1.0080           0
+    3218 WT1  2016 TIP3 H2   HT     0.417000        1.0080           0
+    3219 WT1  2018 TIP3 OH2  OT    -0.834000       15.9994           0
+    3220 WT1  2018 TIP3 H1   HT     0.417000        1.0080           0
+    3221 WT1  2018 TIP3 H2   HT     0.417000        1.0080           0
+    3222 WT1  2021 TIP3 OH2  OT    -0.834000       15.9994           0
+    3223 WT1  2021 TIP3 H1   HT     0.417000        1.0080           0
+    3224 WT1  2021 TIP3 H2   HT     0.417000        1.0080           0
+    3225 WT1  2022 TIP3 OH2  OT    -0.834000       15.9994           0
+    3226 WT1  2022 TIP3 H1   HT     0.417000        1.0080           0
+    3227 WT1  2022 TIP3 H2   HT     0.417000        1.0080           0
+    3228 WT1  2023 TIP3 OH2  OT    -0.834000       15.9994           0
+    3229 WT1  2023 TIP3 H1   HT     0.417000        1.0080           0
+    3230 WT1  2023 TIP3 H2   HT     0.417000        1.0080           0
+    3231 WT1  2024 TIP3 OH2  OT    -0.834000       15.9994           0
+    3232 WT1  2024 TIP3 H1   HT     0.417000        1.0080           0
+    3233 WT1  2024 TIP3 H2   HT     0.417000        1.0080           0
+    3234 WT1  2025 TIP3 OH2  OT    -0.834000       15.9994           0
+    3235 WT1  2025 TIP3 H1   HT     0.417000        1.0080           0
+    3236 WT1  2025 TIP3 H2   HT     0.417000        1.0080           0
+    3237 WT1  2026 TIP3 OH2  OT    -0.834000       15.9994           0
+    3238 WT1  2026 TIP3 H1   HT     0.417000        1.0080           0
+    3239 WT1  2026 TIP3 H2   HT     0.417000        1.0080           0
+    3240 WT1  2027 TIP3 OH2  OT    -0.834000       15.9994           0
+    3241 WT1  2027 TIP3 H1   HT     0.417000        1.0080           0
+    3242 WT1  2027 TIP3 H2   HT     0.417000        1.0080           0
+    3243 WT1  2028 TIP3 OH2  OT    -0.834000       15.9994           0
+    3244 WT1  2028 TIP3 H1   HT     0.417000        1.0080           0
+    3245 WT1  2028 TIP3 H2   HT     0.417000        1.0080           0
+    3246 WT1  2029 TIP3 OH2  OT    -0.834000       15.9994           0
+    3247 WT1  2029 TIP3 H1   HT     0.417000        1.0080           0
+    3248 WT1  2029 TIP3 H2   HT     0.417000        1.0080           0
+    3249 WT1  2031 TIP3 OH2  OT    -0.834000       15.9994           0
+    3250 WT1  2031 TIP3 H1   HT     0.417000        1.0080           0
+    3251 WT1  2031 TIP3 H2   HT     0.417000        1.0080           0
+    3252 WT1  2032 TIP3 OH2  OT    -0.834000       15.9994           0
+    3253 WT1  2032 TIP3 H1   HT     0.417000        1.0080           0
+    3254 WT1  2032 TIP3 H2   HT     0.417000        1.0080           0
+    3255 WT1  2037 TIP3 OH2  OT    -0.834000       15.9994           0
+    3256 WT1  2037 TIP3 H1   HT     0.417000        1.0080           0
+    3257 WT1  2037 TIP3 H2   HT     0.417000        1.0080           0
+    3258 WT1  2038 TIP3 OH2  OT    -0.834000       15.9994           0
+    3259 WT1  2038 TIP3 H1   HT     0.417000        1.0080           0
+    3260 WT1  2038 TIP3 H2   HT     0.417000        1.0080           0
+    3261 WT1  2039 TIP3 OH2  OT    -0.834000       15.9994           0
+    3262 WT1  2039 TIP3 H1   HT     0.417000        1.0080           0
+    3263 WT1  2039 TIP3 H2   HT     0.417000        1.0080           0
+    3264 WT1  2040 TIP3 OH2  OT    -0.834000       15.9994           0
+    3265 WT1  2040 TIP3 H1   HT     0.417000        1.0080           0
+    3266 WT1  2040 TIP3 H2   HT     0.417000        1.0080           0
+    3267 WT1  2041 TIP3 OH2  OT    -0.834000       15.9994           0
+    3268 WT1  2041 TIP3 H1   HT     0.417000        1.0080           0
+    3269 WT1  2041 TIP3 H2   HT     0.417000        1.0080           0
+    3270 WT1  2043 TIP3 OH2  OT    -0.834000       15.9994           0
+    3271 WT1  2043 TIP3 H1   HT     0.417000        1.0080           0
+    3272 WT1  2043 TIP3 H2   HT     0.417000        1.0080           0
+    3273 WT1  2046 TIP3 OH2  OT    -0.834000       15.9994           0
+    3274 WT1  2046 TIP3 H1   HT     0.417000        1.0080           0
+    3275 WT1  2046 TIP3 H2   HT     0.417000        1.0080           0
+    3276 WT1  2047 TIP3 OH2  OT    -0.834000       15.9994           0
+    3277 WT1  2047 TIP3 H1   HT     0.417000        1.0080           0
+    3278 WT1  2047 TIP3 H2   HT     0.417000        1.0080           0
+    3279 WT1  2048 TIP3 OH2  OT    -0.834000       15.9994           0
+    3280 WT1  2048 TIP3 H1   HT     0.417000        1.0080           0
+    3281 WT1  2048 TIP3 H2   HT     0.417000        1.0080           0
+    3282 WT1  2049 TIP3 OH2  OT    -0.834000       15.9994           0
+    3283 WT1  2049 TIP3 H1   HT     0.417000        1.0080           0
+    3284 WT1  2049 TIP3 H2   HT     0.417000        1.0080           0
+    3285 WT1  2050 TIP3 OH2  OT    -0.834000       15.9994           0
+    3286 WT1  2050 TIP3 H1   HT     0.417000        1.0080           0
+    3287 WT1  2050 TIP3 H2   HT     0.417000        1.0080           0
+    3288 WT1  2052 TIP3 OH2  OT    -0.834000       15.9994           0
+    3289 WT1  2052 TIP3 H1   HT     0.417000        1.0080           0
+    3290 WT1  2052 TIP3 H2   HT     0.417000        1.0080           0
+    3291 WT1  2053 TIP3 OH2  OT    -0.834000       15.9994           0
+    3292 WT1  2053 TIP3 H1   HT     0.417000        1.0080           0
+    3293 WT1  2053 TIP3 H2   HT     0.417000        1.0080           0
+    3294 WT1  2060 TIP3 OH2  OT    -0.834000       15.9994           0
+    3295 WT1  2060 TIP3 H1   HT     0.417000        1.0080           0
+    3296 WT1  2060 TIP3 H2   HT     0.417000        1.0080           0
+    3297 WT1  2061 TIP3 OH2  OT    -0.834000       15.9994           0
+    3298 WT1  2061 TIP3 H1   HT     0.417000        1.0080           0
+    3299 WT1  2061 TIP3 H2   HT     0.417000        1.0080           0
+    3300 WT1  2063 TIP3 OH2  OT    -0.834000       15.9994           0
+    3301 WT1  2063 TIP3 H1   HT     0.417000        1.0080           0
+    3302 WT1  2063 TIP3 H2   HT     0.417000        1.0080           0
+    3303 WT1  2064 TIP3 OH2  OT    -0.834000       15.9994           0
+    3304 WT1  2064 TIP3 H1   HT     0.417000        1.0080           0
+    3305 WT1  2064 TIP3 H2   HT     0.417000        1.0080           0
+    3306 WT1  2065 TIP3 OH2  OT    -0.834000       15.9994           0
+    3307 WT1  2065 TIP3 H1   HT     0.417000        1.0080           0
+    3308 WT1  2065 TIP3 H2   HT     0.417000        1.0080           0
+    3309 WT1  2066 TIP3 OH2  OT    -0.834000       15.9994           0
+    3310 WT1  2066 TIP3 H1   HT     0.417000        1.0080           0
+    3311 WT1  2066 TIP3 H2   HT     0.417000        1.0080           0
+    3312 WT1  2067 TIP3 OH2  OT    -0.834000       15.9994           0
+    3313 WT1  2067 TIP3 H1   HT     0.417000        1.0080           0
+    3314 WT1  2067 TIP3 H2   HT     0.417000        1.0080           0
+    3315 WT1  2068 TIP3 OH2  OT    -0.834000       15.9994           0
+    3316 WT1  2068 TIP3 H1   HT     0.417000        1.0080           0
+    3317 WT1  2068 TIP3 H2   HT     0.417000        1.0080           0
+    3318 WT1  2069 TIP3 OH2  OT    -0.834000       15.9994           0
+    3319 WT1  2069 TIP3 H1   HT     0.417000        1.0080           0
+    3320 WT1  2069 TIP3 H2   HT     0.417000        1.0080           0
+    3321 WT1  2070 TIP3 OH2  OT    -0.834000       15.9994           0
+    3322 WT1  2070 TIP3 H1   HT     0.417000        1.0080           0
+    3323 WT1  2070 TIP3 H2   HT     0.417000        1.0080           0
+    3324 WT1  2072 TIP3 OH2  OT    -0.834000       15.9994           0
+    3325 WT1  2072 TIP3 H1   HT     0.417000        1.0080           0
+    3326 WT1  2072 TIP3 H2   HT     0.417000        1.0080           0
+    3327 WT1  2073 TIP3 OH2  OT    -0.834000       15.9994           0
+    3328 WT1  2073 TIP3 H1   HT     0.417000        1.0080           0
+    3329 WT1  2073 TIP3 H2   HT     0.417000        1.0080           0
+    3330 WT1  2079 TIP3 OH2  OT    -0.834000       15.9994           0
+    3331 WT1  2079 TIP3 H1   HT     0.417000        1.0080           0
+    3332 WT1  2079 TIP3 H2   HT     0.417000        1.0080           0
+    3333 WT1  2081 TIP3 OH2  OT    -0.834000       15.9994           0
+    3334 WT1  2081 TIP3 H1   HT     0.417000        1.0080           0
+    3335 WT1  2081 TIP3 H2   HT     0.417000        1.0080           0
+    3336 WT1  2082 TIP3 OH2  OT    -0.834000       15.9994           0
+    3337 WT1  2082 TIP3 H1   HT     0.417000        1.0080           0
+    3338 WT1  2082 TIP3 H2   HT     0.417000        1.0080           0
+    3339 WT1  2083 TIP3 OH2  OT    -0.834000       15.9994           0
+    3340 WT1  2083 TIP3 H1   HT     0.417000        1.0080           0
+    3341 WT1  2083 TIP3 H2   HT     0.417000        1.0080           0
+    3342 WT1  2084 TIP3 OH2  OT    -0.834000       15.9994           0
+    3343 WT1  2084 TIP3 H1   HT     0.417000        1.0080           0
+    3344 WT1  2084 TIP3 H2   HT     0.417000        1.0080           0
+    3345 WT1  2087 TIP3 OH2  OT    -0.834000       15.9994           0
+    3346 WT1  2087 TIP3 H1   HT     0.417000        1.0080           0
+    3347 WT1  2087 TIP3 H2   HT     0.417000        1.0080           0
+    3348 WT1  2088 TIP3 OH2  OT    -0.834000       15.9994           0
+    3349 WT1  2088 TIP3 H1   HT     0.417000        1.0080           0
+    3350 WT1  2088 TIP3 H2   HT     0.417000        1.0080           0
+    3351 WT1  2089 TIP3 OH2  OT    -0.834000       15.9994           0
+    3352 WT1  2089 TIP3 H1   HT     0.417000        1.0080           0
+    3353 WT1  2089 TIP3 H2   HT     0.417000        1.0080           0
+    3354 WT1  2090 TIP3 OH2  OT    -0.834000       15.9994           0
+    3355 WT1  2090 TIP3 H1   HT     0.417000        1.0080           0
+    3356 WT1  2090 TIP3 H2   HT     0.417000        1.0080           0
+    3357 WT1  2092 TIP3 OH2  OT    -0.834000       15.9994           0
+    3358 WT1  2092 TIP3 H1   HT     0.417000        1.0080           0
+    3359 WT1  2092 TIP3 H2   HT     0.417000        1.0080           0
+    3360 WT1  2093 TIP3 OH2  OT    -0.834000       15.9994           0
+    3361 WT1  2093 TIP3 H1   HT     0.417000        1.0080           0
+    3362 WT1  2093 TIP3 H2   HT     0.417000        1.0080           0
+    3363 WT1  2095 TIP3 OH2  OT    -0.834000       15.9994           0
+    3364 WT1  2095 TIP3 H1   HT     0.417000        1.0080           0
+    3365 WT1  2095 TIP3 H2   HT     0.417000        1.0080           0
+    3366 WT1  2098 TIP3 OH2  OT    -0.834000       15.9994           0
+    3367 WT1  2098 TIP3 H1   HT     0.417000        1.0080           0
+    3368 WT1  2098 TIP3 H2   HT     0.417000        1.0080           0
+    3369 WT1  2102 TIP3 OH2  OT    -0.834000       15.9994           0
+    3370 WT1  2102 TIP3 H1   HT     0.417000        1.0080           0
+    3371 WT1  2102 TIP3 H2   HT     0.417000        1.0080           0
+    3372 WT1  2103 TIP3 OH2  OT    -0.834000       15.9994           0
+    3373 WT1  2103 TIP3 H1   HT     0.417000        1.0080           0
+    3374 WT1  2103 TIP3 H2   HT     0.417000        1.0080           0
+    3375 WT1  2104 TIP3 OH2  OT    -0.834000       15.9994           0
+    3376 WT1  2104 TIP3 H1   HT     0.417000        1.0080           0
+    3377 WT1  2104 TIP3 H2   HT     0.417000        1.0080           0
+    3378 WT1  2105 TIP3 OH2  OT    -0.834000       15.9994           0
+    3379 WT1  2105 TIP3 H1   HT     0.417000        1.0080           0
+    3380 WT1  2105 TIP3 H2   HT     0.417000        1.0080           0
+    3381 WT1  2106 TIP3 OH2  OT    -0.834000       15.9994           0
+    3382 WT1  2106 TIP3 H1   HT     0.417000        1.0080           0
+    3383 WT1  2106 TIP3 H2   HT     0.417000        1.0080           0
+    3384 WT1  2107 TIP3 OH2  OT    -0.834000       15.9994           0
+    3385 WT1  2107 TIP3 H1   HT     0.417000        1.0080           0
+    3386 WT1  2107 TIP3 H2   HT     0.417000        1.0080           0
+    3387 WT1  2108 TIP3 OH2  OT    -0.834000       15.9994           0
+    3388 WT1  2108 TIP3 H1   HT     0.417000        1.0080           0
+    3389 WT1  2108 TIP3 H2   HT     0.417000        1.0080           0
+    3390 WT1  2109 TIP3 OH2  OT    -0.834000       15.9994           0
+    3391 WT1  2109 TIP3 H1   HT     0.417000        1.0080           0
+    3392 WT1  2109 TIP3 H2   HT     0.417000        1.0080           0
+    3393 WT1  2110 TIP3 OH2  OT    -0.834000       15.9994           0
+    3394 WT1  2110 TIP3 H1   HT     0.417000        1.0080           0
+    3395 WT1  2110 TIP3 H2   HT     0.417000        1.0080           0
+    3396 WT1  2111 TIP3 OH2  OT    -0.834000       15.9994           0
+    3397 WT1  2111 TIP3 H1   HT     0.417000        1.0080           0
+    3398 WT1  2111 TIP3 H2   HT     0.417000        1.0080           0
+    3399 WT1  2112 TIP3 OH2  OT    -0.834000       15.9994           0
+    3400 WT1  2112 TIP3 H1   HT     0.417000        1.0080           0
+    3401 WT1  2112 TIP3 H2   HT     0.417000        1.0080           0
+    3402 WT1  2116 TIP3 OH2  OT    -0.834000       15.9994           0
+    3403 WT1  2116 TIP3 H1   HT     0.417000        1.0080           0
+    3404 WT1  2116 TIP3 H2   HT     0.417000        1.0080           0
+    3405 WT1  2122 TIP3 OH2  OT    -0.834000       15.9994           0
+    3406 WT1  2122 TIP3 H1   HT     0.417000        1.0080           0
+    3407 WT1  2122 TIP3 H2   HT     0.417000        1.0080           0
+    3408 WT1  2123 TIP3 OH2  OT    -0.834000       15.9994           0
+    3409 WT1  2123 TIP3 H1   HT     0.417000        1.0080           0
+    3410 WT1  2123 TIP3 H2   HT     0.417000        1.0080           0
+    3411 WT1  2124 TIP3 OH2  OT    -0.834000       15.9994           0
+    3412 WT1  2124 TIP3 H1   HT     0.417000        1.0080           0
+    3413 WT1  2124 TIP3 H2   HT     0.417000        1.0080           0
+    3414 WT1  2125 TIP3 OH2  OT    -0.834000       15.9994           0
+    3415 WT1  2125 TIP3 H1   HT     0.417000        1.0080           0
+    3416 WT1  2125 TIP3 H2   HT     0.417000        1.0080           0
+    3417 WT1  2126 TIP3 OH2  OT    -0.834000       15.9994           0
+    3418 WT1  2126 TIP3 H1   HT     0.417000        1.0080           0
+    3419 WT1  2126 TIP3 H2   HT     0.417000        1.0080           0
+    3420 WT1  2127 TIP3 OH2  OT    -0.834000       15.9994           0
+    3421 WT1  2127 TIP3 H1   HT     0.417000        1.0080           0
+    3422 WT1  2127 TIP3 H2   HT     0.417000        1.0080           0
+    3423 WT1  2128 TIP3 OH2  OT    -0.834000       15.9994           0
+    3424 WT1  2128 TIP3 H1   HT     0.417000        1.0080           0
+    3425 WT1  2128 TIP3 H2   HT     0.417000        1.0080           0
+    3426 WT1  2129 TIP3 OH2  OT    -0.834000       15.9994           0
+    3427 WT1  2129 TIP3 H1   HT     0.417000        1.0080           0
+    3428 WT1  2129 TIP3 H2   HT     0.417000        1.0080           0
+    3429 WT1  2131 TIP3 OH2  OT    -0.834000       15.9994           0
+    3430 WT1  2131 TIP3 H1   HT     0.417000        1.0080           0
+    3431 WT1  2131 TIP3 H2   HT     0.417000        1.0080           0
+    3432 WT1  2132 TIP3 OH2  OT    -0.834000       15.9994           0
+    3433 WT1  2132 TIP3 H1   HT     0.417000        1.0080           0
+    3434 WT1  2132 TIP3 H2   HT     0.417000        1.0080           0
+    3435 WT1  2133 TIP3 OH2  OT    -0.834000       15.9994           0
+    3436 WT1  2133 TIP3 H1   HT     0.417000        1.0080           0
+    3437 WT1  2133 TIP3 H2   HT     0.417000        1.0080           0
+    3438 WT1  2135 TIP3 OH2  OT    -0.834000       15.9994           0
+    3439 WT1  2135 TIP3 H1   HT     0.417000        1.0080           0
+    3440 WT1  2135 TIP3 H2   HT     0.417000        1.0080           0
+    3441 WT1  2136 TIP3 OH2  OT    -0.834000       15.9994           0
+    3442 WT1  2136 TIP3 H1   HT     0.417000        1.0080           0
+    3443 WT1  2136 TIP3 H2   HT     0.417000        1.0080           0
+    3444 WT1  2138 TIP3 OH2  OT    -0.834000       15.9994           0
+    3445 WT1  2138 TIP3 H1   HT     0.417000        1.0080           0
+    3446 WT1  2138 TIP3 H2   HT     0.417000        1.0080           0
+    3447 WT1  2143 TIP3 OH2  OT    -0.834000       15.9994           0
+    3448 WT1  2143 TIP3 H1   HT     0.417000        1.0080           0
+    3449 WT1  2143 TIP3 H2   HT     0.417000        1.0080           0
+    3450 WT1  2146 TIP3 OH2  OT    -0.834000       15.9994           0
+    3451 WT1  2146 TIP3 H1   HT     0.417000        1.0080           0
+    3452 WT1  2146 TIP3 H2   HT     0.417000        1.0080           0
+    3453 WT1  2147 TIP3 OH2  OT    -0.834000       15.9994           0
+    3454 WT1  2147 TIP3 H1   HT     0.417000        1.0080           0
+    3455 WT1  2147 TIP3 H2   HT     0.417000        1.0080           0
+    3456 WT1  2148 TIP3 OH2  OT    -0.834000       15.9994           0
+    3457 WT1  2148 TIP3 H1   HT     0.417000        1.0080           0
+    3458 WT1  2148 TIP3 H2   HT     0.417000        1.0080           0
+    3459 WT1  2150 TIP3 OH2  OT    -0.834000       15.9994           0
+    3460 WT1  2150 TIP3 H1   HT     0.417000        1.0080           0
+    3461 WT1  2150 TIP3 H2   HT     0.417000        1.0080           0
+    3462 WT1  2151 TIP3 OH2  OT    -0.834000       15.9994           0
+    3463 WT1  2151 TIP3 H1   HT     0.417000        1.0080           0
+    3464 WT1  2151 TIP3 H2   HT     0.417000        1.0080           0
+    3465 WT1  2152 TIP3 OH2  OT    -0.834000       15.9994           0
+    3466 WT1  2152 TIP3 H1   HT     0.417000        1.0080           0
+    3467 WT1  2152 TIP3 H2   HT     0.417000        1.0080           0
+    3468 WT1  2153 TIP3 OH2  OT    -0.834000       15.9994           0
+    3469 WT1  2153 TIP3 H1   HT     0.417000        1.0080           0
+    3470 WT1  2153 TIP3 H2   HT     0.417000        1.0080           0
+    3471 WT1  2154 TIP3 OH2  OT    -0.834000       15.9994           0
+    3472 WT1  2154 TIP3 H1   HT     0.417000        1.0080           0
+    3473 WT1  2154 TIP3 H2   HT     0.417000        1.0080           0
+    3474 WT1  2155 TIP3 OH2  OT    -0.834000       15.9994           0
+    3475 WT1  2155 TIP3 H1   HT     0.417000        1.0080           0
+    3476 WT1  2155 TIP3 H2   HT     0.417000        1.0080           0
+    3477 WT1  2156 TIP3 OH2  OT    -0.834000       15.9994           0
+    3478 WT1  2156 TIP3 H1   HT     0.417000        1.0080           0
+    3479 WT1  2156 TIP3 H2   HT     0.417000        1.0080           0
+    3480 WT1  2158 TIP3 OH2  OT    -0.834000       15.9994           0
+    3481 WT1  2158 TIP3 H1   HT     0.417000        1.0080           0
+    3482 WT1  2158 TIP3 H2   HT     0.417000        1.0080           0
+    3483 WT1  2163 TIP3 OH2  OT    -0.834000       15.9994           0
+    3484 WT1  2163 TIP3 H1   HT     0.417000        1.0080           0
+    3485 WT1  2163 TIP3 H2   HT     0.417000        1.0080           0
+    3486 WT1  2165 TIP3 OH2  OT    -0.834000       15.9994           0
+    3487 WT1  2165 TIP3 H1   HT     0.417000        1.0080           0
+    3488 WT1  2165 TIP3 H2   HT     0.417000        1.0080           0
+    3489 WT1  2166 TIP3 OH2  OT    -0.834000       15.9994           0
+    3490 WT1  2166 TIP3 H1   HT     0.417000        1.0080           0
+    3491 WT1  2166 TIP3 H2   HT     0.417000        1.0080           0
+    3492 WT1  2167 TIP3 OH2  OT    -0.834000       15.9994           0
+    3493 WT1  2167 TIP3 H1   HT     0.417000        1.0080           0
+    3494 WT1  2167 TIP3 H2   HT     0.417000        1.0080           0
+    3495 WT1  2168 TIP3 OH2  OT    -0.834000       15.9994           0
+    3496 WT1  2168 TIP3 H1   HT     0.417000        1.0080           0
+    3497 WT1  2168 TIP3 H2   HT     0.417000        1.0080           0
+    3498 WT1  2169 TIP3 OH2  OT    -0.834000       15.9994           0
+    3499 WT1  2169 TIP3 H1   HT     0.417000        1.0080           0
+    3500 WT1  2169 TIP3 H2   HT     0.417000        1.0080           0
+    3501 WT1  2170 TIP3 OH2  OT    -0.834000       15.9994           0
+    3502 WT1  2170 TIP3 H1   HT     0.417000        1.0080           0
+    3503 WT1  2170 TIP3 H2   HT     0.417000        1.0080           0
+    3504 WT1  2171 TIP3 OH2  OT    -0.834000       15.9994           0
+    3505 WT1  2171 TIP3 H1   HT     0.417000        1.0080           0
+    3506 WT1  2171 TIP3 H2   HT     0.417000        1.0080           0
+    3507 WT1  2172 TIP3 OH2  OT    -0.834000       15.9994           0
+    3508 WT1  2172 TIP3 H1   HT     0.417000        1.0080           0
+    3509 WT1  2172 TIP3 H2   HT     0.417000        1.0080           0
+    3510 WT1  2173 TIP3 OH2  OT    -0.834000       15.9994           0
+    3511 WT1  2173 TIP3 H1   HT     0.417000        1.0080           0
+    3512 WT1  2173 TIP3 H2   HT     0.417000        1.0080           0
+    3513 WT1  2174 TIP3 OH2  OT    -0.834000       15.9994           0
+    3514 WT1  2174 TIP3 H1   HT     0.417000        1.0080           0
+    3515 WT1  2174 TIP3 H2   HT     0.417000        1.0080           0
+    3516 WT1  2176 TIP3 OH2  OT    -0.834000       15.9994           0
+    3517 WT1  2176 TIP3 H1   HT     0.417000        1.0080           0
+    3518 WT1  2176 TIP3 H2   HT     0.417000        1.0080           0
+    3519 WT1  2177 TIP3 OH2  OT    -0.834000       15.9994           0
+    3520 WT1  2177 TIP3 H1   HT     0.417000        1.0080           0
+    3521 WT1  2177 TIP3 H2   HT     0.417000        1.0080           0
+    3522 WT1  2178 TIP3 OH2  OT    -0.834000       15.9994           0
+    3523 WT1  2178 TIP3 H1   HT     0.417000        1.0080           0
+    3524 WT1  2178 TIP3 H2   HT     0.417000        1.0080           0
+    3525 WT1  2183 TIP3 OH2  OT    -0.834000       15.9994           0
+    3526 WT1  2183 TIP3 H1   HT     0.417000        1.0080           0
+    3527 WT1  2183 TIP3 H2   HT     0.417000        1.0080           0
+    3528 WT1  2185 TIP3 OH2  OT    -0.834000       15.9994           0
+    3529 WT1  2185 TIP3 H1   HT     0.417000        1.0080           0
+    3530 WT1  2185 TIP3 H2   HT     0.417000        1.0080           0
+    3531 WT1  2186 TIP3 OH2  OT    -0.834000       15.9994           0
+    3532 WT1  2186 TIP3 H1   HT     0.417000        1.0080           0
+    3533 WT1  2186 TIP3 H2   HT     0.417000        1.0080           0
+    3534 WT1  2187 TIP3 OH2  OT    -0.834000       15.9994           0
+    3535 WT1  2187 TIP3 H1   HT     0.417000        1.0080           0
+    3536 WT1  2187 TIP3 H2   HT     0.417000        1.0080           0
+    3537 WT1  2188 TIP3 OH2  OT    -0.834000       15.9994           0
+    3538 WT1  2188 TIP3 H1   HT     0.417000        1.0080           0
+    3539 WT1  2188 TIP3 H2   HT     0.417000        1.0080           0
+    3540 WT1  2189 TIP3 OH2  OT    -0.834000       15.9994           0
+    3541 WT1  2189 TIP3 H1   HT     0.417000        1.0080           0
+    3542 WT1  2189 TIP3 H2   HT     0.417000        1.0080           0
+    3543 WT1  2190 TIP3 OH2  OT    -0.834000       15.9994           0
+    3544 WT1  2190 TIP3 H1   HT     0.417000        1.0080           0
+    3545 WT1  2190 TIP3 H2   HT     0.417000        1.0080           0
+    3546 WT1  2193 TIP3 OH2  OT    -0.834000       15.9994           0
+    3547 WT1  2193 TIP3 H1   HT     0.417000        1.0080           0
+    3548 WT1  2193 TIP3 H2   HT     0.417000        1.0080           0
+    3549 WT1  2194 TIP3 OH2  OT    -0.834000       15.9994           0
+    3550 WT1  2194 TIP3 H1   HT     0.417000        1.0080           0
+    3551 WT1  2194 TIP3 H2   HT     0.417000        1.0080           0
+    3552 WT1  2195 TIP3 OH2  OT    -0.834000       15.9994           0
+    3553 WT1  2195 TIP3 H1   HT     0.417000        1.0080           0
+    3554 WT1  2195 TIP3 H2   HT     0.417000        1.0080           0
+    3555 WT1  2197 TIP3 OH2  OT    -0.834000       15.9994           0
+    3556 WT1  2197 TIP3 H1   HT     0.417000        1.0080           0
+    3557 WT1  2197 TIP3 H2   HT     0.417000        1.0080           0
+    3558 WT1  2198 TIP3 OH2  OT    -0.834000       15.9994           0
+    3559 WT1  2198 TIP3 H1   HT     0.417000        1.0080           0
+    3560 WT1  2198 TIP3 H2   HT     0.417000        1.0080           0
+    3561 WT1  2200 TIP3 OH2  OT    -0.834000       15.9994           0
+    3562 WT1  2200 TIP3 H1   HT     0.417000        1.0080           0
+    3563 WT1  2200 TIP3 H2   HT     0.417000        1.0080           0
+    3564 WT1  2204 TIP3 OH2  OT    -0.834000       15.9994           0
+    3565 WT1  2204 TIP3 H1   HT     0.417000        1.0080           0
+    3566 WT1  2204 TIP3 H2   HT     0.417000        1.0080           0
+    3567 WT1  2205 TIP3 OH2  OT    -0.834000       15.9994           0
+    3568 WT1  2205 TIP3 H1   HT     0.417000        1.0080           0
+    3569 WT1  2205 TIP3 H2   HT     0.417000        1.0080           0
+    3570 WT1  2206 TIP3 OH2  OT    -0.834000       15.9994           0
+    3571 WT1  2206 TIP3 H1   HT     0.417000        1.0080           0
+    3572 WT1  2206 TIP3 H2   HT     0.417000        1.0080           0
+    3573 WT1  2207 TIP3 OH2  OT    -0.834000       15.9994           0
+    3574 WT1  2207 TIP3 H1   HT     0.417000        1.0080           0
+    3575 WT1  2207 TIP3 H2   HT     0.417000        1.0080           0
+    3576 WT1  2208 TIP3 OH2  OT    -0.834000       15.9994           0
+    3577 WT1  2208 TIP3 H1   HT     0.417000        1.0080           0
+    3578 WT1  2208 TIP3 H2   HT     0.417000        1.0080           0
+    3579 WT1  2209 TIP3 OH2  OT    -0.834000       15.9994           0
+    3580 WT1  2209 TIP3 H1   HT     0.417000        1.0080           0
+    3581 WT1  2209 TIP3 H2   HT     0.417000        1.0080           0
+    3582 WT1  2210 TIP3 OH2  OT    -0.834000       15.9994           0
+    3583 WT1  2210 TIP3 H1   HT     0.417000        1.0080           0
+    3584 WT1  2210 TIP3 H2   HT     0.417000        1.0080           0
+    3585 WT1  2211 TIP3 OH2  OT    -0.834000       15.9994           0
+    3586 WT1  2211 TIP3 H1   HT     0.417000        1.0080           0
+    3587 WT1  2211 TIP3 H2   HT     0.417000        1.0080           0
+    3588 WT1  2212 TIP3 OH2  OT    -0.834000       15.9994           0
+    3589 WT1  2212 TIP3 H1   HT     0.417000        1.0080           0
+    3590 WT1  2212 TIP3 H2   HT     0.417000        1.0080           0
+    3591 WT1  2213 TIP3 OH2  OT    -0.834000       15.9994           0
+    3592 WT1  2213 TIP3 H1   HT     0.417000        1.0080           0
+    3593 WT1  2213 TIP3 H2   HT     0.417000        1.0080           0
+    3594 WT1  2214 TIP3 OH2  OT    -0.834000       15.9994           0
+    3595 WT1  2214 TIP3 H1   HT     0.417000        1.0080           0
+    3596 WT1  2214 TIP3 H2   HT     0.417000        1.0080           0
+    3597 WT1  2215 TIP3 OH2  OT    -0.834000       15.9994           0
+    3598 WT1  2215 TIP3 H1   HT     0.417000        1.0080           0
+    3599 WT1  2215 TIP3 H2   HT     0.417000        1.0080           0
+    3600 WT1  2216 TIP3 OH2  OT    -0.834000       15.9994           0
+    3601 WT1  2216 TIP3 H1   HT     0.417000        1.0080           0
+    3602 WT1  2216 TIP3 H2   HT     0.417000        1.0080           0
+    3603 WT1  2217 TIP3 OH2  OT    -0.834000       15.9994           0
+    3604 WT1  2217 TIP3 H1   HT     0.417000        1.0080           0
+    3605 WT1  2217 TIP3 H2   HT     0.417000        1.0080           0
+    3606 WT1  2219 TIP3 OH2  OT    -0.834000       15.9994           0
+    3607 WT1  2219 TIP3 H1   HT     0.417000        1.0080           0
+    3608 WT1  2219 TIP3 H2   HT     0.417000        1.0080           0
+    3609 WT1  2220 TIP3 OH2  OT    -0.834000       15.9994           0
+    3610 WT1  2220 TIP3 H1   HT     0.417000        1.0080           0
+    3611 WT1  2220 TIP3 H2   HT     0.417000        1.0080           0
+    3612 WT1  2227 TIP3 OH2  OT    -0.834000       15.9994           0
+    3613 WT1  2227 TIP3 H1   HT     0.417000        1.0080           0
+    3614 WT1  2227 TIP3 H2   HT     0.417000        1.0080           0
+    3615 WT1  2228 TIP3 OH2  OT    -0.834000       15.9994           0
+    3616 WT1  2228 TIP3 H1   HT     0.417000        1.0080           0
+    3617 WT1  2228 TIP3 H2   HT     0.417000        1.0080           0
+    3618 WT1  2229 TIP3 OH2  OT    -0.834000       15.9994           0
+    3619 WT1  2229 TIP3 H1   HT     0.417000        1.0080           0
+    3620 WT1  2229 TIP3 H2   HT     0.417000        1.0080           0
+    3621 WT1  2231 TIP3 OH2  OT    -0.834000       15.9994           0
+    3622 WT1  2231 TIP3 H1   HT     0.417000        1.0080           0
+    3623 WT1  2231 TIP3 H2   HT     0.417000        1.0080           0
+    3624 WT1  2232 TIP3 OH2  OT    -0.834000       15.9994           0
+    3625 WT1  2232 TIP3 H1   HT     0.417000        1.0080           0
+    3626 WT1  2232 TIP3 H2   HT     0.417000        1.0080           0
+    3627 WT1  2234 TIP3 OH2  OT    -0.834000       15.9994           0
+    3628 WT1  2234 TIP3 H1   HT     0.417000        1.0080           0
+    3629 WT1  2234 TIP3 H2   HT     0.417000        1.0080           0
+    3630 WT1  2235 TIP3 OH2  OT    -0.834000       15.9994           0
+    3631 WT1  2235 TIP3 H1   HT     0.417000        1.0080           0
+    3632 WT1  2235 TIP3 H2   HT     0.417000        1.0080           0
+    3633 WT1  2236 TIP3 OH2  OT    -0.834000       15.9994           0
+    3634 WT1  2236 TIP3 H1   HT     0.417000        1.0080           0
+    3635 WT1  2236 TIP3 H2   HT     0.417000        1.0080           0
+    3636 WT1  2237 TIP3 OH2  OT    -0.834000       15.9994           0
+    3637 WT1  2237 TIP3 H1   HT     0.417000        1.0080           0
+    3638 WT1  2237 TIP3 H2   HT     0.417000        1.0080           0
+    3639 WT1  2238 TIP3 OH2  OT    -0.834000       15.9994           0
+    3640 WT1  2238 TIP3 H1   HT     0.417000        1.0080           0
+    3641 WT1  2238 TIP3 H2   HT     0.417000        1.0080           0
+    3642 WT1  2239 TIP3 OH2  OT    -0.834000       15.9994           0
+    3643 WT1  2239 TIP3 H1   HT     0.417000        1.0080           0
+    3644 WT1  2239 TIP3 H2   HT     0.417000        1.0080           0
+    3645 WT1  2240 TIP3 OH2  OT    -0.834000       15.9994           0
+    3646 WT1  2240 TIP3 H1   HT     0.417000        1.0080           0
+    3647 WT1  2240 TIP3 H2   HT     0.417000        1.0080           0
+    3648 WT1  2241 TIP3 OH2  OT    -0.834000       15.9994           0
+    3649 WT1  2241 TIP3 H1   HT     0.417000        1.0080           0
+    3650 WT1  2241 TIP3 H2   HT     0.417000        1.0080           0
+    3651 WT1  2244 TIP3 OH2  OT    -0.834000       15.9994           0
+    3652 WT1  2244 TIP3 H1   HT     0.417000        1.0080           0
+    3653 WT1  2244 TIP3 H2   HT     0.417000        1.0080           0
+    3654 WT1  2250 TIP3 OH2  OT    -0.834000       15.9994           0
+    3655 WT1  2250 TIP3 H1   HT     0.417000        1.0080           0
+    3656 WT1  2250 TIP3 H2   HT     0.417000        1.0080           0
+    3657 WT1  2251 TIP3 OH2  OT    -0.834000       15.9994           0
+    3658 WT1  2251 TIP3 H1   HT     0.417000        1.0080           0
+    3659 WT1  2251 TIP3 H2   HT     0.417000        1.0080           0
+    3660 WT1  2252 TIP3 OH2  OT    -0.834000       15.9994           0
+    3661 WT1  2252 TIP3 H1   HT     0.417000        1.0080           0
+    3662 WT1  2252 TIP3 H2   HT     0.417000        1.0080           0
+    3663 WT1  2253 TIP3 OH2  OT    -0.834000       15.9994           0
+    3664 WT1  2253 TIP3 H1   HT     0.417000        1.0080           0
+    3665 WT1  2253 TIP3 H2   HT     0.417000        1.0080           0
+    3666 WT1  2254 TIP3 OH2  OT    -0.834000       15.9994           0
+    3667 WT1  2254 TIP3 H1   HT     0.417000        1.0080           0
+    3668 WT1  2254 TIP3 H2   HT     0.417000        1.0080           0
+    3669 WT1  2256 TIP3 OH2  OT    -0.834000       15.9994           0
+    3670 WT1  2256 TIP3 H1   HT     0.417000        1.0080           0
+    3671 WT1  2256 TIP3 H2   HT     0.417000        1.0080           0
+    3672 WT1  2257 TIP3 OH2  OT    -0.834000       15.9994           0
+    3673 WT1  2257 TIP3 H1   HT     0.417000        1.0080           0
+    3674 WT1  2257 TIP3 H2   HT     0.417000        1.0080           0
+    3675 WT1  2258 TIP3 OH2  OT    -0.834000       15.9994           0
+    3676 WT1  2258 TIP3 H1   HT     0.417000        1.0080           0
+    3677 WT1  2258 TIP3 H2   HT     0.417000        1.0080           0
+    3678 WT1  2259 TIP3 OH2  OT    -0.834000       15.9994           0
+    3679 WT1  2259 TIP3 H1   HT     0.417000        1.0080           0
+    3680 WT1  2259 TIP3 H2   HT     0.417000        1.0080           0
+    3681 WT1  2260 TIP3 OH2  OT    -0.834000       15.9994           0
+    3682 WT1  2260 TIP3 H1   HT     0.417000        1.0080           0
+    3683 WT1  2260 TIP3 H2   HT     0.417000        1.0080           0
+    3684 WT1  2261 TIP3 OH2  OT    -0.834000       15.9994           0
+    3685 WT1  2261 TIP3 H1   HT     0.417000        1.0080           0
+    3686 WT1  2261 TIP3 H2   HT     0.417000        1.0080           0
+    3687 WT1  2269 TIP3 OH2  OT    -0.834000       15.9994           0
+    3688 WT1  2269 TIP3 H1   HT     0.417000        1.0080           0
+    3689 WT1  2269 TIP3 H2   HT     0.417000        1.0080           0
+    3690 WT1  2270 TIP3 OH2  OT    -0.834000       15.9994           0
+    3691 WT1  2270 TIP3 H1   HT     0.417000        1.0080           0
+    3692 WT1  2270 TIP3 H2   HT     0.417000        1.0080           0
+    3693 WT1  2271 TIP3 OH2  OT    -0.834000       15.9994           0
+    3694 WT1  2271 TIP3 H1   HT     0.417000        1.0080           0
+    3695 WT1  2271 TIP3 H2   HT     0.417000        1.0080           0
+    3696 WT1  2272 TIP3 OH2  OT    -0.834000       15.9994           0
+    3697 WT1  2272 TIP3 H1   HT     0.417000        1.0080           0
+    3698 WT1  2272 TIP3 H2   HT     0.417000        1.0080           0
+    3699 WT1  2273 TIP3 OH2  OT    -0.834000       15.9994           0
+    3700 WT1  2273 TIP3 H1   HT     0.417000        1.0080           0
+    3701 WT1  2273 TIP3 H2   HT     0.417000        1.0080           0
+    3702 WT1  2274 TIP3 OH2  OT    -0.834000       15.9994           0
+    3703 WT1  2274 TIP3 H1   HT     0.417000        1.0080           0
+    3704 WT1  2274 TIP3 H2   HT     0.417000        1.0080           0
+    3705 WT1  2275 TIP3 OH2  OT    -0.834000       15.9994           0
+    3706 WT1  2275 TIP3 H1   HT     0.417000        1.0080           0
+    3707 WT1  2275 TIP3 H2   HT     0.417000        1.0080           0
+    3708 WT1  2277 TIP3 OH2  OT    -0.834000       15.9994           0
+    3709 WT1  2277 TIP3 H1   HT     0.417000        1.0080           0
+    3710 WT1  2277 TIP3 H2   HT     0.417000        1.0080           0
+    3711 WT1  2278 TIP3 OH2  OT    -0.834000       15.9994           0
+    3712 WT1  2278 TIP3 H1   HT     0.417000        1.0080           0
+    3713 WT1  2278 TIP3 H2   HT     0.417000        1.0080           0
+    3714 WT1  2280 TIP3 OH2  OT    -0.834000       15.9994           0
+    3715 WT1  2280 TIP3 H1   HT     0.417000        1.0080           0
+    3716 WT1  2280 TIP3 H2   HT     0.417000        1.0080           0
+    3717 WT1  2281 TIP3 OH2  OT    -0.834000       15.9994           0
+    3718 WT1  2281 TIP3 H1   HT     0.417000        1.0080           0
+    3719 WT1  2281 TIP3 H2   HT     0.417000        1.0080           0
+    3720 WT1  2282 TIP3 OH2  OT    -0.834000       15.9994           0
+    3721 WT1  2282 TIP3 H1   HT     0.417000        1.0080           0
+    3722 WT1  2282 TIP3 H2   HT     0.417000        1.0080           0
+    3723 WT1  2283 TIP3 OH2  OT    -0.834000       15.9994           0
+    3724 WT1  2283 TIP3 H1   HT     0.417000        1.0080           0
+    3725 WT1  2283 TIP3 H2   HT     0.417000        1.0080           0
+    3726 WT1  2284 TIP3 OH2  OT    -0.834000       15.9994           0
+    3727 WT1  2284 TIP3 H1   HT     0.417000        1.0080           0
+    3728 WT1  2284 TIP3 H2   HT     0.417000        1.0080           0
+    3729 WT1  2285 TIP3 OH2  OT    -0.834000       15.9994           0
+    3730 WT1  2285 TIP3 H1   HT     0.417000        1.0080           0
+    3731 WT1  2285 TIP3 H2   HT     0.417000        1.0080           0
+    3732 WT1  2286 TIP3 OH2  OT    -0.834000       15.9994           0
+    3733 WT1  2286 TIP3 H1   HT     0.417000        1.0080           0
+    3734 WT1  2286 TIP3 H2   HT     0.417000        1.0080           0
+    3735 WT1  2288 TIP3 OH2  OT    -0.834000       15.9994           0
+    3736 WT1  2288 TIP3 H1   HT     0.417000        1.0080           0
+    3737 WT1  2288 TIP3 H2   HT     0.417000        1.0080           0
+    3738 WT1  2290 TIP3 OH2  OT    -0.834000       15.9994           0
+    3739 WT1  2290 TIP3 H1   HT     0.417000        1.0080           0
+    3740 WT1  2290 TIP3 H2   HT     0.417000        1.0080           0
+    3741 WT1  2292 TIP3 OH2  OT    -0.834000       15.9994           0
+    3742 WT1  2292 TIP3 H1   HT     0.417000        1.0080           0
+    3743 WT1  2292 TIP3 H2   HT     0.417000        1.0080           0
+    3744 WT1  2293 TIP3 OH2  OT    -0.834000       15.9994           0
+    3745 WT1  2293 TIP3 H1   HT     0.417000        1.0080           0
+    3746 WT1  2293 TIP3 H2   HT     0.417000        1.0080           0
+    3747 WT1  2294 TIP3 OH2  OT    -0.834000       15.9994           0
+    3748 WT1  2294 TIP3 H1   HT     0.417000        1.0080           0
+    3749 WT1  2294 TIP3 H2   HT     0.417000        1.0080           0
+    3750 WT1  2295 TIP3 OH2  OT    -0.834000       15.9994           0
+    3751 WT1  2295 TIP3 H1   HT     0.417000        1.0080           0
+    3752 WT1  2295 TIP3 H2   HT     0.417000        1.0080           0
+    3753 WT1  2296 TIP3 OH2  OT    -0.834000       15.9994           0
+    3754 WT1  2296 TIP3 H1   HT     0.417000        1.0080           0
+    3755 WT1  2296 TIP3 H2   HT     0.417000        1.0080           0
+    3756 WT1  2298 TIP3 OH2  OT    -0.834000       15.9994           0
+    3757 WT1  2298 TIP3 H1   HT     0.417000        1.0080           0
+    3758 WT1  2298 TIP3 H2   HT     0.417000        1.0080           0
+    3759 WT1  2299 TIP3 OH2  OT    -0.834000       15.9994           0
+    3760 WT1  2299 TIP3 H1   HT     0.417000        1.0080           0
+    3761 WT1  2299 TIP3 H2   HT     0.417000        1.0080           0
+    3762 WT1  2300 TIP3 OH2  OT    -0.834000       15.9994           0
+    3763 WT1  2300 TIP3 H1   HT     0.417000        1.0080           0
+    3764 WT1  2300 TIP3 H2   HT     0.417000        1.0080           0
+    3765 WT1  2301 TIP3 OH2  OT    -0.834000       15.9994           0
+    3766 WT1  2301 TIP3 H1   HT     0.417000        1.0080           0
+    3767 WT1  2301 TIP3 H2   HT     0.417000        1.0080           0
+    3768 WT1  2302 TIP3 OH2  OT    -0.834000       15.9994           0
+    3769 WT1  2302 TIP3 H1   HT     0.417000        1.0080           0
+    3770 WT1  2302 TIP3 H2   HT     0.417000        1.0080           0
+    3771 WT1  2305 TIP3 OH2  OT    -0.834000       15.9994           0
+    3772 WT1  2305 TIP3 H1   HT     0.417000        1.0080           0
+    3773 WT1  2305 TIP3 H2   HT     0.417000        1.0080           0
+    3774 WT1  2309 TIP3 OH2  OT    -0.834000       15.9994           0
+    3775 WT1  2309 TIP3 H1   HT     0.417000        1.0080           0
+    3776 WT1  2309 TIP3 H2   HT     0.417000        1.0080           0
+    3777 WT1  2311 TIP3 OH2  OT    -0.834000       15.9994           0
+    3778 WT1  2311 TIP3 H1   HT     0.417000        1.0080           0
+    3779 WT1  2311 TIP3 H2   HT     0.417000        1.0080           0
+    3780 WT1  2313 TIP3 OH2  OT    -0.834000       15.9994           0
+    3781 WT1  2313 TIP3 H1   HT     0.417000        1.0080           0
+    3782 WT1  2313 TIP3 H2   HT     0.417000        1.0080           0
+    3783 WT1  2316 TIP3 OH2  OT    -0.834000       15.9994           0
+    3784 WT1  2316 TIP3 H1   HT     0.417000        1.0080           0
+    3785 WT1  2316 TIP3 H2   HT     0.417000        1.0080           0
+    3786 WT1  2317 TIP3 OH2  OT    -0.834000       15.9994           0
+    3787 WT1  2317 TIP3 H1   HT     0.417000        1.0080           0
+    3788 WT1  2317 TIP3 H2   HT     0.417000        1.0080           0
+    3789 WT1  2318 TIP3 OH2  OT    -0.834000       15.9994           0
+    3790 WT1  2318 TIP3 H1   HT     0.417000        1.0080           0
+    3791 WT1  2318 TIP3 H2   HT     0.417000        1.0080           0
+    3792 WT1  2321 TIP3 OH2  OT    -0.834000       15.9994           0
+    3793 WT1  2321 TIP3 H1   HT     0.417000        1.0080           0
+    3794 WT1  2321 TIP3 H2   HT     0.417000        1.0080           0
+    3795 WT1  2322 TIP3 OH2  OT    -0.834000       15.9994           0
+    3796 WT1  2322 TIP3 H1   HT     0.417000        1.0080           0
+    3797 WT1  2322 TIP3 H2   HT     0.417000        1.0080           0
+    3798 WT1  2324 TIP3 OH2  OT    -0.834000       15.9994           0
+    3799 WT1  2324 TIP3 H1   HT     0.417000        1.0080           0
+    3800 WT1  2324 TIP3 H2   HT     0.417000        1.0080           0
+    3801 WT1  2325 TIP3 OH2  OT    -0.834000       15.9994           0
+    3802 WT1  2325 TIP3 H1   HT     0.417000        1.0080           0
+    3803 WT1  2325 TIP3 H2   HT     0.417000        1.0080           0
+    3804 WT1  2326 TIP3 OH2  OT    -0.834000       15.9994           0
+    3805 WT1  2326 TIP3 H1   HT     0.417000        1.0080           0
+    3806 WT1  2326 TIP3 H2   HT     0.417000        1.0080           0
+    3807 WT1  2327 TIP3 OH2  OT    -0.834000       15.9994           0
+    3808 WT1  2327 TIP3 H1   HT     0.417000        1.0080           0
+    3809 WT1  2327 TIP3 H2   HT     0.417000        1.0080           0
+    3810 WT1  2328 TIP3 OH2  OT    -0.834000       15.9994           0
+    3811 WT1  2328 TIP3 H1   HT     0.417000        1.0080           0
+    3812 WT1  2328 TIP3 H2   HT     0.417000        1.0080           0
+    3813 WT1  2329 TIP3 OH2  OT    -0.834000       15.9994           0
+    3814 WT1  2329 TIP3 H1   HT     0.417000        1.0080           0
+    3815 WT1  2329 TIP3 H2   HT     0.417000        1.0080           0
+    3816 WT1  2331 TIP3 OH2  OT    -0.834000       15.9994           0
+    3817 WT1  2331 TIP3 H1   HT     0.417000        1.0080           0
+    3818 WT1  2331 TIP3 H2   HT     0.417000        1.0080           0
+    3819 WT1  2332 TIP3 OH2  OT    -0.834000       15.9994           0
+    3820 WT1  2332 TIP3 H1   HT     0.417000        1.0080           0
+    3821 WT1  2332 TIP3 H2   HT     0.417000        1.0080           0
+    3822 WT1  2333 TIP3 OH2  OT    -0.834000       15.9994           0
+    3823 WT1  2333 TIP3 H1   HT     0.417000        1.0080           0
+    3824 WT1  2333 TIP3 H2   HT     0.417000        1.0080           0
+    3825 WT1  2335 TIP3 OH2  OT    -0.834000       15.9994           0
+    3826 WT1  2335 TIP3 H1   HT     0.417000        1.0080           0
+    3827 WT1  2335 TIP3 H2   HT     0.417000        1.0080           0
+    3828 WT1  2336 TIP3 OH2  OT    -0.834000       15.9994           0
+    3829 WT1  2336 TIP3 H1   HT     0.417000        1.0080           0
+    3830 WT1  2336 TIP3 H2   HT     0.417000        1.0080           0
+    3831 WT1  2337 TIP3 OH2  OT    -0.834000       15.9994           0
+    3832 WT1  2337 TIP3 H1   HT     0.417000        1.0080           0
+    3833 WT1  2337 TIP3 H2   HT     0.417000        1.0080           0
+    3834 WT1  2338 TIP3 OH2  OT    -0.834000       15.9994           0
+    3835 WT1  2338 TIP3 H1   HT     0.417000        1.0080           0
+    3836 WT1  2338 TIP3 H2   HT     0.417000        1.0080           0
+    3837 WT1  2339 TIP3 OH2  OT    -0.834000       15.9994           0
+    3838 WT1  2339 TIP3 H1   HT     0.417000        1.0080           0
+    3839 WT1  2339 TIP3 H2   HT     0.417000        1.0080           0
+    3840 WT1  2340 TIP3 OH2  OT    -0.834000       15.9994           0
+    3841 WT1  2340 TIP3 H1   HT     0.417000        1.0080           0
+    3842 WT1  2340 TIP3 H2   HT     0.417000        1.0080           0
+    3843 WT1  2341 TIP3 OH2  OT    -0.834000       15.9994           0
+    3844 WT1  2341 TIP3 H1   HT     0.417000        1.0080           0
+    3845 WT1  2341 TIP3 H2   HT     0.417000        1.0080           0
+    3846 WT1  2342 TIP3 OH2  OT    -0.834000       15.9994           0
+    3847 WT1  2342 TIP3 H1   HT     0.417000        1.0080           0
+    3848 WT1  2342 TIP3 H2   HT     0.417000        1.0080           0
+    3849 WT1  2343 TIP3 OH2  OT    -0.834000       15.9994           0
+    3850 WT1  2343 TIP3 H1   HT     0.417000        1.0080           0
+    3851 WT1  2343 TIP3 H2   HT     0.417000        1.0080           0
+    3852 WT1  2344 TIP3 OH2  OT    -0.834000       15.9994           0
+    3853 WT1  2344 TIP3 H1   HT     0.417000        1.0080           0
+    3854 WT1  2344 TIP3 H2   HT     0.417000        1.0080           0
+    3855 WT1  2345 TIP3 OH2  OT    -0.834000       15.9994           0
+    3856 WT1  2345 TIP3 H1   HT     0.417000        1.0080           0
+    3857 WT1  2345 TIP3 H2   HT     0.417000        1.0080           0
+    3858 WT1  2346 TIP3 OH2  OT    -0.834000       15.9994           0
+    3859 WT1  2346 TIP3 H1   HT     0.417000        1.0080           0
+    3860 WT1  2346 TIP3 H2   HT     0.417000        1.0080           0
+    3861 WT1  2351 TIP3 OH2  OT    -0.834000       15.9994           0
+    3862 WT1  2351 TIP3 H1   HT     0.417000        1.0080           0
+    3863 WT1  2351 TIP3 H2   HT     0.417000        1.0080           0
+    3864 WT1  2352 TIP3 OH2  OT    -0.834000       15.9994           0
+    3865 WT1  2352 TIP3 H1   HT     0.417000        1.0080           0
+    3866 WT1  2352 TIP3 H2   HT     0.417000        1.0080           0
+    3867 WT1  2354 TIP3 OH2  OT    -0.834000       15.9994           0
+    3868 WT1  2354 TIP3 H1   HT     0.417000        1.0080           0
+    3869 WT1  2354 TIP3 H2   HT     0.417000        1.0080           0
+    3870 WT1  2355 TIP3 OH2  OT    -0.834000       15.9994           0
+    3871 WT1  2355 TIP3 H1   HT     0.417000        1.0080           0
+    3872 WT1  2355 TIP3 H2   HT     0.417000        1.0080           0
+    3873 WT1  2357 TIP3 OH2  OT    -0.834000       15.9994           0
+    3874 WT1  2357 TIP3 H1   HT     0.417000        1.0080           0
+    3875 WT1  2357 TIP3 H2   HT     0.417000        1.0080           0
+    3876 WT1  2358 TIP3 OH2  OT    -0.834000       15.9994           0
+    3877 WT1  2358 TIP3 H1   HT     0.417000        1.0080           0
+    3878 WT1  2358 TIP3 H2   HT     0.417000        1.0080           0
+    3879 WT1  2359 TIP3 OH2  OT    -0.834000       15.9994           0
+    3880 WT1  2359 TIP3 H1   HT     0.417000        1.0080           0
+    3881 WT1  2359 TIP3 H2   HT     0.417000        1.0080           0
+    3882 WT1  2360 TIP3 OH2  OT    -0.834000       15.9994           0
+    3883 WT1  2360 TIP3 H1   HT     0.417000        1.0080           0
+    3884 WT1  2360 TIP3 H2   HT     0.417000        1.0080           0
+    3885 WT1  2361 TIP3 OH2  OT    -0.834000       15.9994           0
+    3886 WT1  2361 TIP3 H1   HT     0.417000        1.0080           0
+    3887 WT1  2361 TIP3 H2   HT     0.417000        1.0080           0
+    3888 WT1  2362 TIP3 OH2  OT    -0.834000       15.9994           0
+    3889 WT1  2362 TIP3 H1   HT     0.417000        1.0080           0
+    3890 WT1  2362 TIP3 H2   HT     0.417000        1.0080           0
+    3891 WT1  2363 TIP3 OH2  OT    -0.834000       15.9994           0
+    3892 WT1  2363 TIP3 H1   HT     0.417000        1.0080           0
+    3893 WT1  2363 TIP3 H2   HT     0.417000        1.0080           0
+    3894 WT1  2364 TIP3 OH2  OT    -0.834000       15.9994           0
+    3895 WT1  2364 TIP3 H1   HT     0.417000        1.0080           0
+    3896 WT1  2364 TIP3 H2   HT     0.417000        1.0080           0
+    3897 WT1  2365 TIP3 OH2  OT    -0.834000       15.9994           0
+    3898 WT1  2365 TIP3 H1   HT     0.417000        1.0080           0
+    3899 WT1  2365 TIP3 H2   HT     0.417000        1.0080           0
+    3900 WT1  2367 TIP3 OH2  OT    -0.834000       15.9994           0
+    3901 WT1  2367 TIP3 H1   HT     0.417000        1.0080           0
+    3902 WT1  2367 TIP3 H2   HT     0.417000        1.0080           0
+    3903 WT1  2368 TIP3 OH2  OT    -0.834000       15.9994           0
+    3904 WT1  2368 TIP3 H1   HT     0.417000        1.0080           0
+    3905 WT1  2368 TIP3 H2   HT     0.417000        1.0080           0
+    3906 WT1  2376 TIP3 OH2  OT    -0.834000       15.9994           0
+    3907 WT1  2376 TIP3 H1   HT     0.417000        1.0080           0
+    3908 WT1  2376 TIP3 H2   HT     0.417000        1.0080           0
+    3909 WT1  2377 TIP3 OH2  OT    -0.834000       15.9994           0
+    3910 WT1  2377 TIP3 H1   HT     0.417000        1.0080           0
+    3911 WT1  2377 TIP3 H2   HT     0.417000        1.0080           0
+    3912 WT1  2380 TIP3 OH2  OT    -0.834000       15.9994           0
+    3913 WT1  2380 TIP3 H1   HT     0.417000        1.0080           0
+    3914 WT1  2380 TIP3 H2   HT     0.417000        1.0080           0
+    3915 WT1  2381 TIP3 OH2  OT    -0.834000       15.9994           0
+    3916 WT1  2381 TIP3 H1   HT     0.417000        1.0080           0
+    3917 WT1  2381 TIP3 H2   HT     0.417000        1.0080           0
+    3918 WT1  2383 TIP3 OH2  OT    -0.834000       15.9994           0
+    3919 WT1  2383 TIP3 H1   HT     0.417000        1.0080           0
+    3920 WT1  2383 TIP3 H2   HT     0.417000        1.0080           0
+    3921 WT1  2384 TIP3 OH2  OT    -0.834000       15.9994           0
+    3922 WT1  2384 TIP3 H1   HT     0.417000        1.0080           0
+    3923 WT1  2384 TIP3 H2   HT     0.417000        1.0080           0
+    3924 WT1  2385 TIP3 OH2  OT    -0.834000       15.9994           0
+    3925 WT1  2385 TIP3 H1   HT     0.417000        1.0080           0
+    3926 WT1  2385 TIP3 H2   HT     0.417000        1.0080           0
+    3927 WT1  2392 TIP3 OH2  OT    -0.834000       15.9994           0
+    3928 WT1  2392 TIP3 H1   HT     0.417000        1.0080           0
+    3929 WT1  2392 TIP3 H2   HT     0.417000        1.0080           0
+    3930 WT1  2395 TIP3 OH2  OT    -0.834000       15.9994           0
+    3931 WT1  2395 TIP3 H1   HT     0.417000        1.0080           0
+    3932 WT1  2395 TIP3 H2   HT     0.417000        1.0080           0
+    3933 WT1  2397 TIP3 OH2  OT    -0.834000       15.9994           0
+    3934 WT1  2397 TIP3 H1   HT     0.417000        1.0080           0
+    3935 WT1  2397 TIP3 H2   HT     0.417000        1.0080           0
+    3936 WT1  2399 TIP3 OH2  OT    -0.834000       15.9994           0
+    3937 WT1  2399 TIP3 H1   HT     0.417000        1.0080           0
+    3938 WT1  2399 TIP3 H2   HT     0.417000        1.0080           0
+    3939 WT1  2400 TIP3 OH2  OT    -0.834000       15.9994           0
+    3940 WT1  2400 TIP3 H1   HT     0.417000        1.0080           0
+    3941 WT1  2400 TIP3 H2   HT     0.417000        1.0080           0
+    3942 WT1  2402 TIP3 OH2  OT    -0.834000       15.9994           0
+    3943 WT1  2402 TIP3 H1   HT     0.417000        1.0080           0
+    3944 WT1  2402 TIP3 H2   HT     0.417000        1.0080           0
+    3945 WT1  2404 TIP3 OH2  OT    -0.834000       15.9994           0
+    3946 WT1  2404 TIP3 H1   HT     0.417000        1.0080           0
+    3947 WT1  2404 TIP3 H2   HT     0.417000        1.0080           0
+    3948 WT1  2405 TIP3 OH2  OT    -0.834000       15.9994           0
+    3949 WT1  2405 TIP3 H1   HT     0.417000        1.0080           0
+    3950 WT1  2405 TIP3 H2   HT     0.417000        1.0080           0
+    3951 WT1  2406 TIP3 OH2  OT    -0.834000       15.9994           0
+    3952 WT1  2406 TIP3 H1   HT     0.417000        1.0080           0
+    3953 WT1  2406 TIP3 H2   HT     0.417000        1.0080           0
+    3954 WT1  2407 TIP3 OH2  OT    -0.834000       15.9994           0
+    3955 WT1  2407 TIP3 H1   HT     0.417000        1.0080           0
+    3956 WT1  2407 TIP3 H2   HT     0.417000        1.0080           0
+    3957 WT1  2416 TIP3 OH2  OT    -0.834000       15.9994           0
+    3958 WT1  2416 TIP3 H1   HT     0.417000        1.0080           0
+    3959 WT1  2416 TIP3 H2   HT     0.417000        1.0080           0
+    3960 WT1  2417 TIP3 OH2  OT    -0.834000       15.9994           0
+    3961 WT1  2417 TIP3 H1   HT     0.417000        1.0080           0
+    3962 WT1  2417 TIP3 H2   HT     0.417000        1.0080           0
+    3963 WT1  2419 TIP3 OH2  OT    -0.834000       15.9994           0
+    3964 WT1  2419 TIP3 H1   HT     0.417000        1.0080           0
+    3965 WT1  2419 TIP3 H2   HT     0.417000        1.0080           0
+    3966 WT1  2420 TIP3 OH2  OT    -0.834000       15.9994           0
+    3967 WT1  2420 TIP3 H1   HT     0.417000        1.0080           0
+    3968 WT1  2420 TIP3 H2   HT     0.417000        1.0080           0
+    3969 WT1  2421 TIP3 OH2  OT    -0.834000       15.9994           0
+    3970 WT1  2421 TIP3 H1   HT     0.417000        1.0080           0
+    3971 WT1  2421 TIP3 H2   HT     0.417000        1.0080           0
+    3972 WT1  2423 TIP3 OH2  OT    -0.834000       15.9994           0
+    3973 WT1  2423 TIP3 H1   HT     0.417000        1.0080           0
+    3974 WT1  2423 TIP3 H2   HT     0.417000        1.0080           0
+    3975 WT1  2424 TIP3 OH2  OT    -0.834000       15.9994           0
+    3976 WT1  2424 TIP3 H1   HT     0.417000        1.0080           0
+    3977 WT1  2424 TIP3 H2   HT     0.417000        1.0080           0
+    3978 WT1  2425 TIP3 OH2  OT    -0.834000       15.9994           0
+    3979 WT1  2425 TIP3 H1   HT     0.417000        1.0080           0
+    3980 WT1  2425 TIP3 H2   HT     0.417000        1.0080           0
+    3981 WT1  2427 TIP3 OH2  OT    -0.834000       15.9994           0
+    3982 WT1  2427 TIP3 H1   HT     0.417000        1.0080           0
+    3983 WT1  2427 TIP3 H2   HT     0.417000        1.0080           0
+    3984 WT1  2428 TIP3 OH2  OT    -0.834000       15.9994           0
+    3985 WT1  2428 TIP3 H1   HT     0.417000        1.0080           0
+    3986 WT1  2428 TIP3 H2   HT     0.417000        1.0080           0
+    3987 WT1  2430 TIP3 OH2  OT    -0.834000       15.9994           0
+    3988 WT1  2430 TIP3 H1   HT     0.417000        1.0080           0
+    3989 WT1  2430 TIP3 H2   HT     0.417000        1.0080           0
+    3990 WT1  2431 TIP3 OH2  OT    -0.834000       15.9994           0
+    3991 WT1  2431 TIP3 H1   HT     0.417000        1.0080           0
+    3992 WT1  2431 TIP3 H2   HT     0.417000        1.0080           0
+    3993 WT1  2436 TIP3 OH2  OT    -0.834000       15.9994           0
+    3994 WT1  2436 TIP3 H1   HT     0.417000        1.0080           0
+    3995 WT1  2436 TIP3 H2   HT     0.417000        1.0080           0
+    3996 WT1  2440 TIP3 OH2  OT    -0.834000       15.9994           0
+    3997 WT1  2440 TIP3 H1   HT     0.417000        1.0080           0
+    3998 WT1  2440 TIP3 H2   HT     0.417000        1.0080           0
+    3999 WT1  2441 TIP3 OH2  OT    -0.834000       15.9994           0
+    4000 WT1  2441 TIP3 H1   HT     0.417000        1.0080           0
+    4001 WT1  2441 TIP3 H2   HT     0.417000        1.0080           0
+    4002 WT1  2443 TIP3 OH2  OT    -0.834000       15.9994           0
+    4003 WT1  2443 TIP3 H1   HT     0.417000        1.0080           0
+    4004 WT1  2443 TIP3 H2   HT     0.417000        1.0080           0
+    4005 WT1  2446 TIP3 OH2  OT    -0.834000       15.9994           0
+    4006 WT1  2446 TIP3 H1   HT     0.417000        1.0080           0
+    4007 WT1  2446 TIP3 H2   HT     0.417000        1.0080           0
+    4008 WT1  2447 TIP3 OH2  OT    -0.834000       15.9994           0
+    4009 WT1  2447 TIP3 H1   HT     0.417000        1.0080           0
+    4010 WT1  2447 TIP3 H2   HT     0.417000        1.0080           0
+    4011 WT1  2448 TIP3 OH2  OT    -0.834000       15.9994           0
+    4012 WT1  2448 TIP3 H1   HT     0.417000        1.0080           0
+    4013 WT1  2448 TIP3 H2   HT     0.417000        1.0080           0
+    4014 WT1  2449 TIP3 OH2  OT    -0.834000       15.9994           0
+    4015 WT1  2449 TIP3 H1   HT     0.417000        1.0080           0
+    4016 WT1  2449 TIP3 H2   HT     0.417000        1.0080           0
+    4017 WT1  2450 TIP3 OH2  OT    -0.834000       15.9994           0
+    4018 WT1  2450 TIP3 H1   HT     0.417000        1.0080           0
+    4019 WT1  2450 TIP3 H2   HT     0.417000        1.0080           0
+    4020 WT1  2452 TIP3 OH2  OT    -0.834000       15.9994           0
+    4021 WT1  2452 TIP3 H1   HT     0.417000        1.0080           0
+    4022 WT1  2452 TIP3 H2   HT     0.417000        1.0080           0
+    4023 WT1  2453 TIP3 OH2  OT    -0.834000       15.9994           0
+    4024 WT1  2453 TIP3 H1   HT     0.417000        1.0080           0
+    4025 WT1  2453 TIP3 H2   HT     0.417000        1.0080           0
+    4026 WT1  2454 TIP3 OH2  OT    -0.834000       15.9994           0
+    4027 WT1  2454 TIP3 H1   HT     0.417000        1.0080           0
+    4028 WT1  2454 TIP3 H2   HT     0.417000        1.0080           0
+    4029 WT1  2458 TIP3 OH2  OT    -0.834000       15.9994           0
+    4030 WT1  2458 TIP3 H1   HT     0.417000        1.0080           0
+    4031 WT1  2458 TIP3 H2   HT     0.417000        1.0080           0
+    4032 WT1  2459 TIP3 OH2  OT    -0.834000       15.9994           0
+    4033 WT1  2459 TIP3 H1   HT     0.417000        1.0080           0
+    4034 WT1  2459 TIP3 H2   HT     0.417000        1.0080           0
+    4035 WT1  2460 TIP3 OH2  OT    -0.834000       15.9994           0
+    4036 WT1  2460 TIP3 H1   HT     0.417000        1.0080           0
+    4037 WT1  2460 TIP3 H2   HT     0.417000        1.0080           0
+    4038 WT1  2461 TIP3 OH2  OT    -0.834000       15.9994           0
+    4039 WT1  2461 TIP3 H1   HT     0.417000        1.0080           0
+    4040 WT1  2461 TIP3 H2   HT     0.417000        1.0080           0
+    4041 WT1  2462 TIP3 OH2  OT    -0.834000       15.9994           0
+    4042 WT1  2462 TIP3 H1   HT     0.417000        1.0080           0
+    4043 WT1  2462 TIP3 H2   HT     0.417000        1.0080           0
+    4044 WT1  2463 TIP3 OH2  OT    -0.834000       15.9994           0
+    4045 WT1  2463 TIP3 H1   HT     0.417000        1.0080           0
+    4046 WT1  2463 TIP3 H2   HT     0.417000        1.0080           0
+    4047 WT1  2464 TIP3 OH2  OT    -0.834000       15.9994           0
+    4048 WT1  2464 TIP3 H1   HT     0.417000        1.0080           0
+    4049 WT1  2464 TIP3 H2   HT     0.417000        1.0080           0
+    4050 WT1  2466 TIP3 OH2  OT    -0.834000       15.9994           0
+    4051 WT1  2466 TIP3 H1   HT     0.417000        1.0080           0
+    4052 WT1  2466 TIP3 H2   HT     0.417000        1.0080           0
+    4053 WT1  2467 TIP3 OH2  OT    -0.834000       15.9994           0
+    4054 WT1  2467 TIP3 H1   HT     0.417000        1.0080           0
+    4055 WT1  2467 TIP3 H2   HT     0.417000        1.0080           0
+    4056 WT1  2468 TIP3 OH2  OT    -0.834000       15.9994           0
+    4057 WT1  2468 TIP3 H1   HT     0.417000        1.0080           0
+    4058 WT1  2468 TIP3 H2   HT     0.417000        1.0080           0
+    4059 WT1  2471 TIP3 OH2  OT    -0.834000       15.9994           0
+    4060 WT1  2471 TIP3 H1   HT     0.417000        1.0080           0
+    4061 WT1  2471 TIP3 H2   HT     0.417000        1.0080           0
+    4062 WT1  2473 TIP3 OH2  OT    -0.834000       15.9994           0
+    4063 WT1  2473 TIP3 H1   HT     0.417000        1.0080           0
+    4064 WT1  2473 TIP3 H2   HT     0.417000        1.0080           0
+    4065 WT1  2479 TIP3 OH2  OT    -0.834000       15.9994           0
+    4066 WT1  2479 TIP3 H1   HT     0.417000        1.0080           0
+    4067 WT1  2479 TIP3 H2   HT     0.417000        1.0080           0
+    4068 WT1  2480 TIP3 OH2  OT    -0.834000       15.9994           0
+    4069 WT1  2480 TIP3 H1   HT     0.417000        1.0080           0
+    4070 WT1  2480 TIP3 H2   HT     0.417000        1.0080           0
+    4071 WT1  2482 TIP3 OH2  OT    -0.834000       15.9994           0
+    4072 WT1  2482 TIP3 H1   HT     0.417000        1.0080           0
+    4073 WT1  2482 TIP3 H2   HT     0.417000        1.0080           0
+    4074 WT1  2483 TIP3 OH2  OT    -0.834000       15.9994           0
+    4075 WT1  2483 TIP3 H1   HT     0.417000        1.0080           0
+    4076 WT1  2483 TIP3 H2   HT     0.417000        1.0080           0
+    4077 WT1  2484 TIP3 OH2  OT    -0.834000       15.9994           0
+    4078 WT1  2484 TIP3 H1   HT     0.417000        1.0080           0
+    4079 WT1  2484 TIP3 H2   HT     0.417000        1.0080           0
+    4080 WT1  2485 TIP3 OH2  OT    -0.834000       15.9994           0
+    4081 WT1  2485 TIP3 H1   HT     0.417000        1.0080           0
+    4082 WT1  2485 TIP3 H2   HT     0.417000        1.0080           0
+    4083 WT1  2486 TIP3 OH2  OT    -0.834000       15.9994           0
+    4084 WT1  2486 TIP3 H1   HT     0.417000        1.0080           0
+    4085 WT1  2486 TIP3 H2   HT     0.417000        1.0080           0
+    4086 WT1  2487 TIP3 OH2  OT    -0.834000       15.9994           0
+    4087 WT1  2487 TIP3 H1   HT     0.417000        1.0080           0
+    4088 WT1  2487 TIP3 H2   HT     0.417000        1.0080           0
+    4089 WT1  2488 TIP3 OH2  OT    -0.834000       15.9994           0
+    4090 WT1  2488 TIP3 H1   HT     0.417000        1.0080           0
+    4091 WT1  2488 TIP3 H2   HT     0.417000        1.0080           0
+    4092 WT1  2489 TIP3 OH2  OT    -0.834000       15.9994           0
+    4093 WT1  2489 TIP3 H1   HT     0.417000        1.0080           0
+    4094 WT1  2489 TIP3 H2   HT     0.417000        1.0080           0
+    4095 WT1  2491 TIP3 OH2  OT    -0.834000       15.9994           0
+    4096 WT1  2491 TIP3 H1   HT     0.417000        1.0080           0
+    4097 WT1  2491 TIP3 H2   HT     0.417000        1.0080           0
+    4098 WT1  2492 TIP3 OH2  OT    -0.834000       15.9994           0
+    4099 WT1  2492 TIP3 H1   HT     0.417000        1.0080           0
+    4100 WT1  2492 TIP3 H2   HT     0.417000        1.0080           0
+    4101 WT1  2494 TIP3 OH2  OT    -0.834000       15.9994           0
+    4102 WT1  2494 TIP3 H1   HT     0.417000        1.0080           0
+    4103 WT1  2494 TIP3 H2   HT     0.417000        1.0080           0
+    4104 WT1  2499 TIP3 OH2  OT    -0.834000       15.9994           0
+    4105 WT1  2499 TIP3 H1   HT     0.417000        1.0080           0
+    4106 WT1  2499 TIP3 H2   HT     0.417000        1.0080           0
+    4107 WT1  2500 TIP3 OH2  OT    -0.834000       15.9994           0
+    4108 WT1  2500 TIP3 H1   HT     0.417000        1.0080           0
+    4109 WT1  2500 TIP3 H2   HT     0.417000        1.0080           0
+    4110 WT1  2501 TIP3 OH2  OT    -0.834000       15.9994           0
+    4111 WT1  2501 TIP3 H1   HT     0.417000        1.0080           0
+    4112 WT1  2501 TIP3 H2   HT     0.417000        1.0080           0
+    4113 WT1  2503 TIP3 OH2  OT    -0.834000       15.9994           0
+    4114 WT1  2503 TIP3 H1   HT     0.417000        1.0080           0
+    4115 WT1  2503 TIP3 H2   HT     0.417000        1.0080           0
+    4116 WT1  2504 TIP3 OH2  OT    -0.834000       15.9994           0
+    4117 WT1  2504 TIP3 H1   HT     0.417000        1.0080           0
+    4118 WT1  2504 TIP3 H2   HT     0.417000        1.0080           0
+    4119 WT1  2507 TIP3 OH2  OT    -0.834000       15.9994           0
+    4120 WT1  2507 TIP3 H1   HT     0.417000        1.0080           0
+    4121 WT1  2507 TIP3 H2   HT     0.417000        1.0080           0
+    4122 WT1  2508 TIP3 OH2  OT    -0.834000       15.9994           0
+    4123 WT1  2508 TIP3 H1   HT     0.417000        1.0080           0
+    4124 WT1  2508 TIP3 H2   HT     0.417000        1.0080           0
+    4125 WT1  2509 TIP3 OH2  OT    -0.834000       15.9994           0
+    4126 WT1  2509 TIP3 H1   HT     0.417000        1.0080           0
+    4127 WT1  2509 TIP3 H2   HT     0.417000        1.0080           0
+    4128 WT1  2510 TIP3 OH2  OT    -0.834000       15.9994           0
+    4129 WT1  2510 TIP3 H1   HT     0.417000        1.0080           0
+    4130 WT1  2510 TIP3 H2   HT     0.417000        1.0080           0
+    4131 WT1  2511 TIP3 OH2  OT    -0.834000       15.9994           0
+    4132 WT1  2511 TIP3 H1   HT     0.417000        1.0080           0
+    4133 WT1  2511 TIP3 H2   HT     0.417000        1.0080           0
+    4134 WT1  2512 TIP3 OH2  OT    -0.834000       15.9994           0
+    4135 WT1  2512 TIP3 H1   HT     0.417000        1.0080           0
+    4136 WT1  2512 TIP3 H2   HT     0.417000        1.0080           0
+    4137 WT1  2513 TIP3 OH2  OT    -0.834000       15.9994           0
+    4138 WT1  2513 TIP3 H1   HT     0.417000        1.0080           0
+    4139 WT1  2513 TIP3 H2   HT     0.417000        1.0080           0
+    4140 WT1  2514 TIP3 OH2  OT    -0.834000       15.9994           0
+    4141 WT1  2514 TIP3 H1   HT     0.417000        1.0080           0
+    4142 WT1  2514 TIP3 H2   HT     0.417000        1.0080           0
+    4143 WT1  2515 TIP3 OH2  OT    -0.834000       15.9994           0
+    4144 WT1  2515 TIP3 H1   HT     0.417000        1.0080           0
+    4145 WT1  2515 TIP3 H2   HT     0.417000        1.0080           0
+    4146 WT1  2519 TIP3 OH2  OT    -0.834000       15.9994           0
+    4147 WT1  2519 TIP3 H1   HT     0.417000        1.0080           0
+    4148 WT1  2519 TIP3 H2   HT     0.417000        1.0080           0
+    4149 WT1  2521 TIP3 OH2  OT    -0.834000       15.9994           0
+    4150 WT1  2521 TIP3 H1   HT     0.417000        1.0080           0
+    4151 WT1  2521 TIP3 H2   HT     0.417000        1.0080           0
+    4152 WT1  2522 TIP3 OH2  OT    -0.834000       15.9994           0
+    4153 WT1  2522 TIP3 H1   HT     0.417000        1.0080           0
+    4154 WT1  2522 TIP3 H2   HT     0.417000        1.0080           0
+    4155 WT1  2523 TIP3 OH2  OT    -0.834000       15.9994           0
+    4156 WT1  2523 TIP3 H1   HT     0.417000        1.0080           0
+    4157 WT1  2523 TIP3 H2   HT     0.417000        1.0080           0
+    4158 WT1  2525 TIP3 OH2  OT    -0.834000       15.9994           0
+    4159 WT1  2525 TIP3 H1   HT     0.417000        1.0080           0
+    4160 WT1  2525 TIP3 H2   HT     0.417000        1.0080           0
+    4161 WT1  2526 TIP3 OH2  OT    -0.834000       15.9994           0
+    4162 WT1  2526 TIP3 H1   HT     0.417000        1.0080           0
+    4163 WT1  2526 TIP3 H2   HT     0.417000        1.0080           0
+    4164 WT1  2527 TIP3 OH2  OT    -0.834000       15.9994           0
+    4165 WT1  2527 TIP3 H1   HT     0.417000        1.0080           0
+    4166 WT1  2527 TIP3 H2   HT     0.417000        1.0080           0
+    4167 WT1  2528 TIP3 OH2  OT    -0.834000       15.9994           0
+    4168 WT1  2528 TIP3 H1   HT     0.417000        1.0080           0
+    4169 WT1  2528 TIP3 H2   HT     0.417000        1.0080           0
+    4170 WT1  2529 TIP3 OH2  OT    -0.834000       15.9994           0
+    4171 WT1  2529 TIP3 H1   HT     0.417000        1.0080           0
+    4172 WT1  2529 TIP3 H2   HT     0.417000        1.0080           0
+    4173 WT1  2531 TIP3 OH2  OT    -0.834000       15.9994           0
+    4174 WT1  2531 TIP3 H1   HT     0.417000        1.0080           0
+    4175 WT1  2531 TIP3 H2   HT     0.417000        1.0080           0
+    4176 WT1  2532 TIP3 OH2  OT    -0.834000       15.9994           0
+    4177 WT1  2532 TIP3 H1   HT     0.417000        1.0080           0
+    4178 WT1  2532 TIP3 H2   HT     0.417000        1.0080           0
+    4179 WT1  2533 TIP3 OH2  OT    -0.834000       15.9994           0
+    4180 WT1  2533 TIP3 H1   HT     0.417000        1.0080           0
+    4181 WT1  2533 TIP3 H2   HT     0.417000        1.0080           0
+    4182 WT1  2539 TIP3 OH2  OT    -0.834000       15.9994           0
+    4183 WT1  2539 TIP3 H1   HT     0.417000        1.0080           0
+    4184 WT1  2539 TIP3 H2   HT     0.417000        1.0080           0
+    4185 WT1  2540 TIP3 OH2  OT    -0.834000       15.9994           0
+    4186 WT1  2540 TIP3 H1   HT     0.417000        1.0080           0
+    4187 WT1  2540 TIP3 H2   HT     0.417000        1.0080           0
+    4188 WT1  2541 TIP3 OH2  OT    -0.834000       15.9994           0
+    4189 WT1  2541 TIP3 H1   HT     0.417000        1.0080           0
+    4190 WT1  2541 TIP3 H2   HT     0.417000        1.0080           0
+    4191 WT1  2544 TIP3 OH2  OT    -0.834000       15.9994           0
+    4192 WT1  2544 TIP3 H1   HT     0.417000        1.0080           0
+    4193 WT1  2544 TIP3 H2   HT     0.417000        1.0080           0
+    4194 WT1  2545 TIP3 OH2  OT    -0.834000       15.9994           0
+    4195 WT1  2545 TIP3 H1   HT     0.417000        1.0080           0
+    4196 WT1  2545 TIP3 H2   HT     0.417000        1.0080           0
+    4197 WT1  2547 TIP3 OH2  OT    -0.834000       15.9994           0
+    4198 WT1  2547 TIP3 H1   HT     0.417000        1.0080           0
+    4199 WT1  2547 TIP3 H2   HT     0.417000        1.0080           0
+    4200 WT1  2548 TIP3 OH2  OT    -0.834000       15.9994           0
+    4201 WT1  2548 TIP3 H1   HT     0.417000        1.0080           0
+    4202 WT1  2548 TIP3 H2   HT     0.417000        1.0080           0
+    4203 WT1  2549 TIP3 OH2  OT    -0.834000       15.9994           0
+    4204 WT1  2549 TIP3 H1   HT     0.417000        1.0080           0
+    4205 WT1  2549 TIP3 H2   HT     0.417000        1.0080           0
+    4206 WT1  2550 TIP3 OH2  OT    -0.834000       15.9994           0
+    4207 WT1  2550 TIP3 H1   HT     0.417000        1.0080           0
+    4208 WT1  2550 TIP3 H2   HT     0.417000        1.0080           0
+    4209 WT1  2551 TIP3 OH2  OT    -0.834000       15.9994           0
+    4210 WT1  2551 TIP3 H1   HT     0.417000        1.0080           0
+    4211 WT1  2551 TIP3 H2   HT     0.417000        1.0080           0
+    4212 WT1  2552 TIP3 OH2  OT    -0.834000       15.9994           0
+    4213 WT1  2552 TIP3 H1   HT     0.417000        1.0080           0
+    4214 WT1  2552 TIP3 H2   HT     0.417000        1.0080           0
+    4215 WT1  2553 TIP3 OH2  OT    -0.834000       15.9994           0
+    4216 WT1  2553 TIP3 H1   HT     0.417000        1.0080           0
+    4217 WT1  2553 TIP3 H2   HT     0.417000        1.0080           0
+    4218 WT1  2554 TIP3 OH2  OT    -0.834000       15.9994           0
+    4219 WT1  2554 TIP3 H1   HT     0.417000        1.0080           0
+    4220 WT1  2554 TIP3 H2   HT     0.417000        1.0080           0
+    4221 WT1  2556 TIP3 OH2  OT    -0.834000       15.9994           0
+    4222 WT1  2556 TIP3 H1   HT     0.417000        1.0080           0
+    4223 WT1  2556 TIP3 H2   HT     0.417000        1.0080           0
+    4224 WT1  2558 TIP3 OH2  OT    -0.834000       15.9994           0
+    4225 WT1  2558 TIP3 H1   HT     0.417000        1.0080           0
+    4226 WT1  2558 TIP3 H2   HT     0.417000        1.0080           0
+    4227 WT1  2562 TIP3 OH2  OT    -0.834000       15.9994           0
+    4228 WT1  2562 TIP3 H1   HT     0.417000        1.0080           0
+    4229 WT1  2562 TIP3 H2   HT     0.417000        1.0080           0
+    4230 WT1  2563 TIP3 OH2  OT    -0.834000       15.9994           0
+    4231 WT1  2563 TIP3 H1   HT     0.417000        1.0080           0
+    4232 WT1  2563 TIP3 H2   HT     0.417000        1.0080           0
+    4233 WT1  2564 TIP3 OH2  OT    -0.834000       15.9994           0
+    4234 WT1  2564 TIP3 H1   HT     0.417000        1.0080           0
+    4235 WT1  2564 TIP3 H2   HT     0.417000        1.0080           0
+    4236 WT1  2565 TIP3 OH2  OT    -0.834000       15.9994           0
+    4237 WT1  2565 TIP3 H1   HT     0.417000        1.0080           0
+    4238 WT1  2565 TIP3 H2   HT     0.417000        1.0080           0
+    4239 WT1  2567 TIP3 OH2  OT    -0.834000       15.9994           0
+    4240 WT1  2567 TIP3 H1   HT     0.417000        1.0080           0
+    4241 WT1  2567 TIP3 H2   HT     0.417000        1.0080           0
+    4242 WT1  2568 TIP3 OH2  OT    -0.834000       15.9994           0
+    4243 WT1  2568 TIP3 H1   HT     0.417000        1.0080           0
+    4244 WT1  2568 TIP3 H2   HT     0.417000        1.0080           0
+    4245 WT1  2569 TIP3 OH2  OT    -0.834000       15.9994           0
+    4246 WT1  2569 TIP3 H1   HT     0.417000        1.0080           0
+    4247 WT1  2569 TIP3 H2   HT     0.417000        1.0080           0
+    4248 WT1  2570 TIP3 OH2  OT    -0.834000       15.9994           0
+    4249 WT1  2570 TIP3 H1   HT     0.417000        1.0080           0
+    4250 WT1  2570 TIP3 H2   HT     0.417000        1.0080           0
+    4251 WT1  2571 TIP3 OH2  OT    -0.834000       15.9994           0
+    4252 WT1  2571 TIP3 H1   HT     0.417000        1.0080           0
+    4253 WT1  2571 TIP3 H2   HT     0.417000        1.0080           0
+    4254 WT1  2572 TIP3 OH2  OT    -0.834000       15.9994           0
+    4255 WT1  2572 TIP3 H1   HT     0.417000        1.0080           0
+    4256 WT1  2572 TIP3 H2   HT     0.417000        1.0080           0
+    4257 WT1  2574 TIP3 OH2  OT    -0.834000       15.9994           0
+    4258 WT1  2574 TIP3 H1   HT     0.417000        1.0080           0
+    4259 WT1  2574 TIP3 H2   HT     0.417000        1.0080           0
+    4260 WT1  2575 TIP3 OH2  OT    -0.834000       15.9994           0
+    4261 WT1  2575 TIP3 H1   HT     0.417000        1.0080           0
+    4262 WT1  2575 TIP3 H2   HT     0.417000        1.0080           0
+    4263 WT1  2580 TIP3 OH2  OT    -0.834000       15.9994           0
+    4264 WT1  2580 TIP3 H1   HT     0.417000        1.0080           0
+    4265 WT1  2580 TIP3 H2   HT     0.417000        1.0080           0
+    4266 WT1  2582 TIP3 OH2  OT    -0.834000       15.9994           0
+    4267 WT1  2582 TIP3 H1   HT     0.417000        1.0080           0
+    4268 WT1  2582 TIP3 H2   HT     0.417000        1.0080           0
+    4269 WT1  2584 TIP3 OH2  OT    -0.834000       15.9994           0
+    4270 WT1  2584 TIP3 H1   HT     0.417000        1.0080           0
+    4271 WT1  2584 TIP3 H2   HT     0.417000        1.0080           0
+    4272 WT1  2587 TIP3 OH2  OT    -0.834000       15.9994           0
+    4273 WT1  2587 TIP3 H1   HT     0.417000        1.0080           0
+    4274 WT1  2587 TIP3 H2   HT     0.417000        1.0080           0
+    4275 WT1  2588 TIP3 OH2  OT    -0.834000       15.9994           0
+    4276 WT1  2588 TIP3 H1   HT     0.417000        1.0080           0
+    4277 WT1  2588 TIP3 H2   HT     0.417000        1.0080           0
+    4278 WT1  2589 TIP3 OH2  OT    -0.834000       15.9994           0
+    4279 WT1  2589 TIP3 H1   HT     0.417000        1.0080           0
+    4280 WT1  2589 TIP3 H2   HT     0.417000        1.0080           0
+    4281 WT1  2590 TIP3 OH2  OT    -0.834000       15.9994           0
+    4282 WT1  2590 TIP3 H1   HT     0.417000        1.0080           0
+    4283 WT1  2590 TIP3 H2   HT     0.417000        1.0080           0
+    4284 WT1  2591 TIP3 OH2  OT    -0.834000       15.9994           0
+    4285 WT1  2591 TIP3 H1   HT     0.417000        1.0080           0
+    4286 WT1  2591 TIP3 H2   HT     0.417000        1.0080           0
+    4287 WT1  2592 TIP3 OH2  OT    -0.834000       15.9994           0
+    4288 WT1  2592 TIP3 H1   HT     0.417000        1.0080           0
+    4289 WT1  2592 TIP3 H2   HT     0.417000        1.0080           0
+    4290 WT1  2593 TIP3 OH2  OT    -0.834000       15.9994           0
+    4291 WT1  2593 TIP3 H1   HT     0.417000        1.0080           0
+    4292 WT1  2593 TIP3 H2   HT     0.417000        1.0080           0
+    4293 WT1  2594 TIP3 OH2  OT    -0.834000       15.9994           0
+    4294 WT1  2594 TIP3 H1   HT     0.417000        1.0080           0
+    4295 WT1  2594 TIP3 H2   HT     0.417000        1.0080           0
+    4296 WT1  2595 TIP3 OH2  OT    -0.834000       15.9994           0
+    4297 WT1  2595 TIP3 H1   HT     0.417000        1.0080           0
+    4298 WT1  2595 TIP3 H2   HT     0.417000        1.0080           0
+    4299 WT1  2596 TIP3 OH2  OT    -0.834000       15.9994           0
+    4300 WT1  2596 TIP3 H1   HT     0.417000        1.0080           0
+    4301 WT1  2596 TIP3 H2   HT     0.417000        1.0080           0
+    4302 WT1  2598 TIP3 OH2  OT    -0.834000       15.9994           0
+    4303 WT1  2598 TIP3 H1   HT     0.417000        1.0080           0
+    4304 WT1  2598 TIP3 H2   HT     0.417000        1.0080           0
+    4305 WT1  2606 TIP3 OH2  OT    -0.834000       15.9994           0
+    4306 WT1  2606 TIP3 H1   HT     0.417000        1.0080           0
+    4307 WT1  2606 TIP3 H2   HT     0.417000        1.0080           0
+    4308 WT1  2607 TIP3 OH2  OT    -0.834000       15.9994           0
+    4309 WT1  2607 TIP3 H1   HT     0.417000        1.0080           0
+    4310 WT1  2607 TIP3 H2   HT     0.417000        1.0080           0
+    4311 WT1  2608 TIP3 OH2  OT    -0.834000       15.9994           0
+    4312 WT1  2608 TIP3 H1   HT     0.417000        1.0080           0
+    4313 WT1  2608 TIP3 H2   HT     0.417000        1.0080           0
+    4314 WT1  2609 TIP3 OH2  OT    -0.834000       15.9994           0
+    4315 WT1  2609 TIP3 H1   HT     0.417000        1.0080           0
+    4316 WT1  2609 TIP3 H2   HT     0.417000        1.0080           0
+    4317 WT1  2610 TIP3 OH2  OT    -0.834000       15.9994           0
+    4318 WT1  2610 TIP3 H1   HT     0.417000        1.0080           0
+    4319 WT1  2610 TIP3 H2   HT     0.417000        1.0080           0
+    4320 WT1  2612 TIP3 OH2  OT    -0.834000       15.9994           0
+    4321 WT1  2612 TIP3 H1   HT     0.417000        1.0080           0
+    4322 WT1  2612 TIP3 H2   HT     0.417000        1.0080           0
+    4323 WT1  2614 TIP3 OH2  OT    -0.834000       15.9994           0
+    4324 WT1  2614 TIP3 H1   HT     0.417000        1.0080           0
+    4325 WT1  2614 TIP3 H2   HT     0.417000        1.0080           0
+    4326 WT1  2616 TIP3 OH2  OT    -0.834000       15.9994           0
+    4327 WT1  2616 TIP3 H1   HT     0.417000        1.0080           0
+    4328 WT1  2616 TIP3 H2   HT     0.417000        1.0080           0
+    4329 WT1  2617 TIP3 OH2  OT    -0.834000       15.9994           0
+    4330 WT1  2617 TIP3 H1   HT     0.417000        1.0080           0
+    4331 WT1  2617 TIP3 H2   HT     0.417000        1.0080           0
+    4332 WT1  2618 TIP3 OH2  OT    -0.834000       15.9994           0
+    4333 WT1  2618 TIP3 H1   HT     0.417000        1.0080           0
+    4334 WT1  2618 TIP3 H2   HT     0.417000        1.0080           0
+    4335 WT1  2619 TIP3 OH2  OT    -0.834000       15.9994           0
+    4336 WT1  2619 TIP3 H1   HT     0.417000        1.0080           0
+    4337 WT1  2619 TIP3 H2   HT     0.417000        1.0080           0
+    4338 WT1  2622 TIP3 OH2  OT    -0.834000       15.9994           0
+    4339 WT1  2622 TIP3 H1   HT     0.417000        1.0080           0
+    4340 WT1  2622 TIP3 H2   HT     0.417000        1.0080           0
+    4341 WT1  2628 TIP3 OH2  OT    -0.834000       15.9994           0
+    4342 WT1  2628 TIP3 H1   HT     0.417000        1.0080           0
+    4343 WT1  2628 TIP3 H2   HT     0.417000        1.0080           0
+    4344 WT1  2631 TIP3 OH2  OT    -0.834000       15.9994           0
+    4345 WT1  2631 TIP3 H1   HT     0.417000        1.0080           0
+    4346 WT1  2631 TIP3 H2   HT     0.417000        1.0080           0
+    4347 WT1  2632 TIP3 OH2  OT    -0.834000       15.9994           0
+    4348 WT1  2632 TIP3 H1   HT     0.417000        1.0080           0
+    4349 WT1  2632 TIP3 H2   HT     0.417000        1.0080           0
+    4350 WT1  2634 TIP3 OH2  OT    -0.834000       15.9994           0
+    4351 WT1  2634 TIP3 H1   HT     0.417000        1.0080           0
+    4352 WT1  2634 TIP3 H2   HT     0.417000        1.0080           0
+    4353 WT1  2635 TIP3 OH2  OT    -0.834000       15.9994           0
+    4354 WT1  2635 TIP3 H1   HT     0.417000        1.0080           0
+    4355 WT1  2635 TIP3 H2   HT     0.417000        1.0080           0
+    4356 WT1  2637 TIP3 OH2  OT    -0.834000       15.9994           0
+    4357 WT1  2637 TIP3 H1   HT     0.417000        1.0080           0
+    4358 WT1  2637 TIP3 H2   HT     0.417000        1.0080           0
+    4359 WT1  2638 TIP3 OH2  OT    -0.834000       15.9994           0
+    4360 WT1  2638 TIP3 H1   HT     0.417000        1.0080           0
+    4361 WT1  2638 TIP3 H2   HT     0.417000        1.0080           0
+    4362 WT1  2640 TIP3 OH2  OT    -0.834000       15.9994           0
+    4363 WT1  2640 TIP3 H1   HT     0.417000        1.0080           0
+    4364 WT1  2640 TIP3 H2   HT     0.417000        1.0080           0
+    4365 WT1  2644 TIP3 OH2  OT    -0.834000       15.9994           0
+    4366 WT1  2644 TIP3 H1   HT     0.417000        1.0080           0
+    4367 WT1  2644 TIP3 H2   HT     0.417000        1.0080           0
+    4368 WT1  2648 TIP3 OH2  OT    -0.834000       15.9994           0
+    4369 WT1  2648 TIP3 H1   HT     0.417000        1.0080           0
+    4370 WT1  2648 TIP3 H2   HT     0.417000        1.0080           0
+    4371 WT1  2649 TIP3 OH2  OT    -0.834000       15.9994           0
+    4372 WT1  2649 TIP3 H1   HT     0.417000        1.0080           0
+    4373 WT1  2649 TIP3 H2   HT     0.417000        1.0080           0
+    4374 WT1  2650 TIP3 OH2  OT    -0.834000       15.9994           0
+    4375 WT1  2650 TIP3 H1   HT     0.417000        1.0080           0
+    4376 WT1  2650 TIP3 H2   HT     0.417000        1.0080           0
+    4377 WT1  2651 TIP3 OH2  OT    -0.834000       15.9994           0
+    4378 WT1  2651 TIP3 H1   HT     0.417000        1.0080           0
+    4379 WT1  2651 TIP3 H2   HT     0.417000        1.0080           0
+    4380 WT1  2653 TIP3 OH2  OT    -0.834000       15.9994           0
+    4381 WT1  2653 TIP3 H1   HT     0.417000        1.0080           0
+    4382 WT1  2653 TIP3 H2   HT     0.417000        1.0080           0
+    4383 WT1  2654 TIP3 OH2  OT    -0.834000       15.9994           0
+    4384 WT1  2654 TIP3 H1   HT     0.417000        1.0080           0
+    4385 WT1  2654 TIP3 H2   HT     0.417000        1.0080           0
+    4386 WT1  2656 TIP3 OH2  OT    -0.834000       15.9994           0
+    4387 WT1  2656 TIP3 H1   HT     0.417000        1.0080           0
+    4388 WT1  2656 TIP3 H2   HT     0.417000        1.0080           0
+    4389 WT1  2657 TIP3 OH2  OT    -0.834000       15.9994           0
+    4390 WT1  2657 TIP3 H1   HT     0.417000        1.0080           0
+    4391 WT1  2657 TIP3 H2   HT     0.417000        1.0080           0
+    4392 WT1  2658 TIP3 OH2  OT    -0.834000       15.9994           0
+    4393 WT1  2658 TIP3 H1   HT     0.417000        1.0080           0
+    4394 WT1  2658 TIP3 H2   HT     0.417000        1.0080           0
+    4395 WT1  2659 TIP3 OH2  OT    -0.834000       15.9994           0
+    4396 WT1  2659 TIP3 H1   HT     0.417000        1.0080           0
+    4397 WT1  2659 TIP3 H2   HT     0.417000        1.0080           0
+    4398 WT1  2662 TIP3 OH2  OT    -0.834000       15.9994           0
+    4399 WT1  2662 TIP3 H1   HT     0.417000        1.0080           0
+    4400 WT1  2662 TIP3 H2   HT     0.417000        1.0080           0
+    4401 WT1  2667 TIP3 OH2  OT    -0.834000       15.9994           0
+    4402 WT1  2667 TIP3 H1   HT     0.417000        1.0080           0
+    4403 WT1  2667 TIP3 H2   HT     0.417000        1.0080           0
+    4404 WT1  2669 TIP3 OH2  OT    -0.834000       15.9994           0
+    4405 WT1  2669 TIP3 H1   HT     0.417000        1.0080           0
+    4406 WT1  2669 TIP3 H2   HT     0.417000        1.0080           0
+    4407 WT1  2670 TIP3 OH2  OT    -0.834000       15.9994           0
+    4408 WT1  2670 TIP3 H1   HT     0.417000        1.0080           0
+    4409 WT1  2670 TIP3 H2   HT     0.417000        1.0080           0
+    4410 WT1  2672 TIP3 OH2  OT    -0.834000       15.9994           0
+    4411 WT1  2672 TIP3 H1   HT     0.417000        1.0080           0
+    4412 WT1  2672 TIP3 H2   HT     0.417000        1.0080           0
+    4413 WT1  2673 TIP3 OH2  OT    -0.834000       15.9994           0
+    4414 WT1  2673 TIP3 H1   HT     0.417000        1.0080           0
+    4415 WT1  2673 TIP3 H2   HT     0.417000        1.0080           0
+    4416 WT1  2674 TIP3 OH2  OT    -0.834000       15.9994           0
+    4417 WT1  2674 TIP3 H1   HT     0.417000        1.0080           0
+    4418 WT1  2674 TIP3 H2   HT     0.417000        1.0080           0
+    4419 WT1  2675 TIP3 OH2  OT    -0.834000       15.9994           0
+    4420 WT1  2675 TIP3 H1   HT     0.417000        1.0080           0
+    4421 WT1  2675 TIP3 H2   HT     0.417000        1.0080           0
+    4422 WT1  2676 TIP3 OH2  OT    -0.834000       15.9994           0
+    4423 WT1  2676 TIP3 H1   HT     0.417000        1.0080           0
+    4424 WT1  2676 TIP3 H2   HT     0.417000        1.0080           0
+    4425 WT1  2677 TIP3 OH2  OT    -0.834000       15.9994           0
+    4426 WT1  2677 TIP3 H1   HT     0.417000        1.0080           0
+    4427 WT1  2677 TIP3 H2   HT     0.417000        1.0080           0
+    4428 WT1  2678 TIP3 OH2  OT    -0.834000       15.9994           0
+    4429 WT1  2678 TIP3 H1   HT     0.417000        1.0080           0
+    4430 WT1  2678 TIP3 H2   HT     0.417000        1.0080           0
+    4431 WT1  2679 TIP3 OH2  OT    -0.834000       15.9994           0
+    4432 WT1  2679 TIP3 H1   HT     0.417000        1.0080           0
+    4433 WT1  2679 TIP3 H2   HT     0.417000        1.0080           0
+    4434 WT1  2680 TIP3 OH2  OT    -0.834000       15.9994           0
+    4435 WT1  2680 TIP3 H1   HT     0.417000        1.0080           0
+    4436 WT1  2680 TIP3 H2   HT     0.417000        1.0080           0
+    4437 WT1  2681 TIP3 OH2  OT    -0.834000       15.9994           0
+    4438 WT1  2681 TIP3 H1   HT     0.417000        1.0080           0
+    4439 WT1  2681 TIP3 H2   HT     0.417000        1.0080           0
+    4440 WT1  2682 TIP3 OH2  OT    -0.834000       15.9994           0
+    4441 WT1  2682 TIP3 H1   HT     0.417000        1.0080           0
+    4442 WT1  2682 TIP3 H2   HT     0.417000        1.0080           0
+    4443 WT1  2683 TIP3 OH2  OT    -0.834000       15.9994           0
+    4444 WT1  2683 TIP3 H1   HT     0.417000        1.0080           0
+    4445 WT1  2683 TIP3 H2   HT     0.417000        1.0080           0
+    4446 WT1  2684 TIP3 OH2  OT    -0.834000       15.9994           0
+    4447 WT1  2684 TIP3 H1   HT     0.417000        1.0080           0
+    4448 WT1  2684 TIP3 H2   HT     0.417000        1.0080           0
+    4449 WT1  2689 TIP3 OH2  OT    -0.834000       15.9994           0
+    4450 WT1  2689 TIP3 H1   HT     0.417000        1.0080           0
+    4451 WT1  2689 TIP3 H2   HT     0.417000        1.0080           0
+    4452 WT1  2690 TIP3 OH2  OT    -0.834000       15.9994           0
+    4453 WT1  2690 TIP3 H1   HT     0.417000        1.0080           0
+    4454 WT1  2690 TIP3 H2   HT     0.417000        1.0080           0
+    4455 WT1  2691 TIP3 OH2  OT    -0.834000       15.9994           0
+    4456 WT1  2691 TIP3 H1   HT     0.417000        1.0080           0
+    4457 WT1  2691 TIP3 H2   HT     0.417000        1.0080           0
+    4458 WT1  2692 TIP3 OH2  OT    -0.834000       15.9994           0
+    4459 WT1  2692 TIP3 H1   HT     0.417000        1.0080           0
+    4460 WT1  2692 TIP3 H2   HT     0.417000        1.0080           0
+    4461 WT1  2693 TIP3 OH2  OT    -0.834000       15.9994           0
+    4462 WT1  2693 TIP3 H1   HT     0.417000        1.0080           0
+    4463 WT1  2693 TIP3 H2   HT     0.417000        1.0080           0
+    4464 WT1  2694 TIP3 OH2  OT    -0.834000       15.9994           0
+    4465 WT1  2694 TIP3 H1   HT     0.417000        1.0080           0
+    4466 WT1  2694 TIP3 H2   HT     0.417000        1.0080           0
+    4467 WT1  2695 TIP3 OH2  OT    -0.834000       15.9994           0
+    4468 WT1  2695 TIP3 H1   HT     0.417000        1.0080           0
+    4469 WT1  2695 TIP3 H2   HT     0.417000        1.0080           0
+    4470 WT1  2696 TIP3 OH2  OT    -0.834000       15.9994           0
+    4471 WT1  2696 TIP3 H1   HT     0.417000        1.0080           0
+    4472 WT1  2696 TIP3 H2   HT     0.417000        1.0080           0
+    4473 WT1  2697 TIP3 OH2  OT    -0.834000       15.9994           0
+    4474 WT1  2697 TIP3 H1   HT     0.417000        1.0080           0
+    4475 WT1  2697 TIP3 H2   HT     0.417000        1.0080           0
+    4476 WT1  2698 TIP3 OH2  OT    -0.834000       15.9994           0
+    4477 WT1  2698 TIP3 H1   HT     0.417000        1.0080           0
+    4478 WT1  2698 TIP3 H2   HT     0.417000        1.0080           0
+    4479 WT1  2699 TIP3 OH2  OT    -0.834000       15.9994           0
+    4480 WT1  2699 TIP3 H1   HT     0.417000        1.0080           0
+    4481 WT1  2699 TIP3 H2   HT     0.417000        1.0080           0
+    4482 WT1  2701 TIP3 OH2  OT    -0.834000       15.9994           0
+    4483 WT1  2701 TIP3 H1   HT     0.417000        1.0080           0
+    4484 WT1  2701 TIP3 H2   HT     0.417000        1.0080           0
+    4485 WT1  2703 TIP3 OH2  OT    -0.834000       15.9994           0
+    4486 WT1  2703 TIP3 H1   HT     0.417000        1.0080           0
+    4487 WT1  2703 TIP3 H2   HT     0.417000        1.0080           0
+    4488 WT1  2704 TIP3 OH2  OT    -0.834000       15.9994           0
+    4489 WT1  2704 TIP3 H1   HT     0.417000        1.0080           0
+    4490 WT1  2704 TIP3 H2   HT     0.417000        1.0080           0
+    4491 WT1  2709 TIP3 OH2  OT    -0.834000       15.9994           0
+    4492 WT1  2709 TIP3 H1   HT     0.417000        1.0080           0
+    4493 WT1  2709 TIP3 H2   HT     0.417000        1.0080           0
+    4494 WT1  2710 TIP3 OH2  OT    -0.834000       15.9994           0
+    4495 WT1  2710 TIP3 H1   HT     0.417000        1.0080           0
+    4496 WT1  2710 TIP3 H2   HT     0.417000        1.0080           0
+    4497 WT1  2712 TIP3 OH2  OT    -0.834000       15.9994           0
+    4498 WT1  2712 TIP3 H1   HT     0.417000        1.0080           0
+    4499 WT1  2712 TIP3 H2   HT     0.417000        1.0080           0
+    4500 WT1  2713 TIP3 OH2  OT    -0.834000       15.9994           0
+    4501 WT1  2713 TIP3 H1   HT     0.417000        1.0080           0
+    4502 WT1  2713 TIP3 H2   HT     0.417000        1.0080           0
+    4503 WT1  2714 TIP3 OH2  OT    -0.834000       15.9994           0
+    4504 WT1  2714 TIP3 H1   HT     0.417000        1.0080           0
+    4505 WT1  2714 TIP3 H2   HT     0.417000        1.0080           0
+    4506 WT1  2715 TIP3 OH2  OT    -0.834000       15.9994           0
+    4507 WT1  2715 TIP3 H1   HT     0.417000        1.0080           0
+    4508 WT1  2715 TIP3 H2   HT     0.417000        1.0080           0
+    4509 WT1  2718 TIP3 OH2  OT    -0.834000       15.9994           0
+    4510 WT1  2718 TIP3 H1   HT     0.417000        1.0080           0
+    4511 WT1  2718 TIP3 H2   HT     0.417000        1.0080           0
+    4512 WT1  2720 TIP3 OH2  OT    -0.834000       15.9994           0
+    4513 WT1  2720 TIP3 H1   HT     0.417000        1.0080           0
+    4514 WT1  2720 TIP3 H2   HT     0.417000        1.0080           0
+    4515 WT1  2721 TIP3 OH2  OT    -0.834000       15.9994           0
+    4516 WT1  2721 TIP3 H1   HT     0.417000        1.0080           0
+    4517 WT1  2721 TIP3 H2   HT     0.417000        1.0080           0
+    4518 WT1  2722 TIP3 OH2  OT    -0.834000       15.9994           0
+    4519 WT1  2722 TIP3 H1   HT     0.417000        1.0080           0
+    4520 WT1  2722 TIP3 H2   HT     0.417000        1.0080           0
+    4521 WT1  2723 TIP3 OH2  OT    -0.834000       15.9994           0
+    4522 WT1  2723 TIP3 H1   HT     0.417000        1.0080           0
+    4523 WT1  2723 TIP3 H2   HT     0.417000        1.0080           0
+    4524 WT1  2724 TIP3 OH2  OT    -0.834000       15.9994           0
+    4525 WT1  2724 TIP3 H1   HT     0.417000        1.0080           0
+    4526 WT1  2724 TIP3 H2   HT     0.417000        1.0080           0
+    4527 WT1  2732 TIP3 OH2  OT    -0.834000       15.9994           0
+    4528 WT1  2732 TIP3 H1   HT     0.417000        1.0080           0
+    4529 WT1  2732 TIP3 H2   HT     0.417000        1.0080           0
+    4530 WT1  2734 TIP3 OH2  OT    -0.834000       15.9994           0
+    4531 WT1  2734 TIP3 H1   HT     0.417000        1.0080           0
+    4532 WT1  2734 TIP3 H2   HT     0.417000        1.0080           0
+    4533 WT1  2735 TIP3 OH2  OT    -0.834000       15.9994           0
+    4534 WT1  2735 TIP3 H1   HT     0.417000        1.0080           0
+    4535 WT1  2735 TIP3 H2   HT     0.417000        1.0080           0
+    4536 WT1  2736 TIP3 OH2  OT    -0.834000       15.9994           0
+    4537 WT1  2736 TIP3 H1   HT     0.417000        1.0080           0
+    4538 WT1  2736 TIP3 H2   HT     0.417000        1.0080           0
+    4539 WT1  2738 TIP3 OH2  OT    -0.834000       15.9994           0
+    4540 WT1  2738 TIP3 H1   HT     0.417000        1.0080           0
+    4541 WT1  2738 TIP3 H2   HT     0.417000        1.0080           0
+    4542 WT1  2739 TIP3 OH2  OT    -0.834000       15.9994           0
+    4543 WT1  2739 TIP3 H1   HT     0.417000        1.0080           0
+    4544 WT1  2739 TIP3 H2   HT     0.417000        1.0080           0
+    4545 WT1  2741 TIP3 OH2  OT    -0.834000       15.9994           0
+    4546 WT1  2741 TIP3 H1   HT     0.417000        1.0080           0
+    4547 WT1  2741 TIP3 H2   HT     0.417000        1.0080           0
+    4548 WT1  2743 TIP3 OH2  OT    -0.834000       15.9994           0
+    4549 WT1  2743 TIP3 H1   HT     0.417000        1.0080           0
+    4550 WT1  2743 TIP3 H2   HT     0.417000        1.0080           0
+    4551 WT1  2744 TIP3 OH2  OT    -0.834000       15.9994           0
+    4552 WT1  2744 TIP3 H1   HT     0.417000        1.0080           0
+    4553 WT1  2744 TIP3 H2   HT     0.417000        1.0080           0
+    4554 WT1  2746 TIP3 OH2  OT    -0.834000       15.9994           0
+    4555 WT1  2746 TIP3 H1   HT     0.417000        1.0080           0
+    4556 WT1  2746 TIP3 H2   HT     0.417000        1.0080           0
+    4557 WT1  2753 TIP3 OH2  OT    -0.834000       15.9994           0
+    4558 WT1  2753 TIP3 H1   HT     0.417000        1.0080           0
+    4559 WT1  2753 TIP3 H2   HT     0.417000        1.0080           0
+    4560 WT1  2754 TIP3 OH2  OT    -0.834000       15.9994           0
+    4561 WT1  2754 TIP3 H1   HT     0.417000        1.0080           0
+    4562 WT1  2754 TIP3 H2   HT     0.417000        1.0080           0
+    4563 WT1  2755 TIP3 OH2  OT    -0.834000       15.9994           0
+    4564 WT1  2755 TIP3 H1   HT     0.417000        1.0080           0
+    4565 WT1  2755 TIP3 H2   HT     0.417000        1.0080           0
+    4566 WT1  2756 TIP3 OH2  OT    -0.834000       15.9994           0
+    4567 WT1  2756 TIP3 H1   HT     0.417000        1.0080           0
+    4568 WT1  2756 TIP3 H2   HT     0.417000        1.0080           0
+    4569 WT1  2758 TIP3 OH2  OT    -0.834000       15.9994           0
+    4570 WT1  2758 TIP3 H1   HT     0.417000        1.0080           0
+    4571 WT1  2758 TIP3 H2   HT     0.417000        1.0080           0
+    4572 WT1  2760 TIP3 OH2  OT    -0.834000       15.9994           0
+    4573 WT1  2760 TIP3 H1   HT     0.417000        1.0080           0
+    4574 WT1  2760 TIP3 H2   HT     0.417000        1.0080           0
+    4575 WT1  2761 TIP3 OH2  OT    -0.834000       15.9994           0
+    4576 WT1  2761 TIP3 H1   HT     0.417000        1.0080           0
+    4577 WT1  2761 TIP3 H2   HT     0.417000        1.0080           0
+    4578 WT1  2762 TIP3 OH2  OT    -0.834000       15.9994           0
+    4579 WT1  2762 TIP3 H1   HT     0.417000        1.0080           0
+    4580 WT1  2762 TIP3 H2   HT     0.417000        1.0080           0
+    4581 WT1  2767 TIP3 OH2  OT    -0.834000       15.9994           0
+    4582 WT1  2767 TIP3 H1   HT     0.417000        1.0080           0
+    4583 WT1  2767 TIP3 H2   HT     0.417000        1.0080           0
+    4584 WT1  2774 TIP3 OH2  OT    -0.834000       15.9994           0
+    4585 WT1  2774 TIP3 H1   HT     0.417000        1.0080           0
+    4586 WT1  2774 TIP3 H2   HT     0.417000        1.0080           0
+    4587 WT1  2775 TIP3 OH2  OT    -0.834000       15.9994           0
+    4588 WT1  2775 TIP3 H1   HT     0.417000        1.0080           0
+    4589 WT1  2775 TIP3 H2   HT     0.417000        1.0080           0
+    4590 WT1  2777 TIP3 OH2  OT    -0.834000       15.9994           0
+    4591 WT1  2777 TIP3 H1   HT     0.417000        1.0080           0
+    4592 WT1  2777 TIP3 H2   HT     0.417000        1.0080           0
+    4593 WT1  2778 TIP3 OH2  OT    -0.834000       15.9994           0
+    4594 WT1  2778 TIP3 H1   HT     0.417000        1.0080           0
+    4595 WT1  2778 TIP3 H2   HT     0.417000        1.0080           0
+    4596 WT1  2779 TIP3 OH2  OT    -0.834000       15.9994           0
+    4597 WT1  2779 TIP3 H1   HT     0.417000        1.0080           0
+    4598 WT1  2779 TIP3 H2   HT     0.417000        1.0080           0
+    4599 WT1  2780 TIP3 OH2  OT    -0.834000       15.9994           0
+    4600 WT1  2780 TIP3 H1   HT     0.417000        1.0080           0
+    4601 WT1  2780 TIP3 H2   HT     0.417000        1.0080           0
+    4602 WT1  2781 TIP3 OH2  OT    -0.834000       15.9994           0
+    4603 WT1  2781 TIP3 H1   HT     0.417000        1.0080           0
+    4604 WT1  2781 TIP3 H2   HT     0.417000        1.0080           0
+    4605 WT1  2782 TIP3 OH2  OT    -0.834000       15.9994           0
+    4606 WT1  2782 TIP3 H1   HT     0.417000        1.0080           0
+    4607 WT1  2782 TIP3 H2   HT     0.417000        1.0080           0
+    4608 WT1  2783 TIP3 OH2  OT    -0.834000       15.9994           0
+    4609 WT1  2783 TIP3 H1   HT     0.417000        1.0080           0
+    4610 WT1  2783 TIP3 H2   HT     0.417000        1.0080           0
+    4611 WT1  2784 TIP3 OH2  OT    -0.834000       15.9994           0
+    4612 WT1  2784 TIP3 H1   HT     0.417000        1.0080           0
+    4613 WT1  2784 TIP3 H2   HT     0.417000        1.0080           0
+    4614 WT1  2785 TIP3 OH2  OT    -0.834000       15.9994           0
+    4615 WT1  2785 TIP3 H1   HT     0.417000        1.0080           0
+    4616 WT1  2785 TIP3 H2   HT     0.417000        1.0080           0
+    4617 WT1  2786 TIP3 OH2  OT    -0.834000       15.9994           0
+    4618 WT1  2786 TIP3 H1   HT     0.417000        1.0080           0
+    4619 WT1  2786 TIP3 H2   HT     0.417000        1.0080           0
+    4620 WT1  2790 TIP3 OH2  OT    -0.834000       15.9994           0
+    4621 WT1  2790 TIP3 H1   HT     0.417000        1.0080           0
+    4622 WT1  2790 TIP3 H2   HT     0.417000        1.0080           0
+    4623 WT1  2794 TIP3 OH2  OT    -0.834000       15.9994           0
+    4624 WT1  2794 TIP3 H1   HT     0.417000        1.0080           0
+    4625 WT1  2794 TIP3 H2   HT     0.417000        1.0080           0
+    4626 WT1  2795 TIP3 OH2  OT    -0.834000       15.9994           0
+    4627 WT1  2795 TIP3 H1   HT     0.417000        1.0080           0
+    4628 WT1  2795 TIP3 H2   HT     0.417000        1.0080           0
+    4629 WT1  2796 TIP3 OH2  OT    -0.834000       15.9994           0
+    4630 WT1  2796 TIP3 H1   HT     0.417000        1.0080           0
+    4631 WT1  2796 TIP3 H2   HT     0.417000        1.0080           0
+    4632 WT1  2798 TIP3 OH2  OT    -0.834000       15.9994           0
+    4633 WT1  2798 TIP3 H1   HT     0.417000        1.0080           0
+    4634 WT1  2798 TIP3 H2   HT     0.417000        1.0080           0
+    4635 WT1  2799 TIP3 OH2  OT    -0.834000       15.9994           0
+    4636 WT1  2799 TIP3 H1   HT     0.417000        1.0080           0
+    4637 WT1  2799 TIP3 H2   HT     0.417000        1.0080           0
+    4638 WT1  2800 TIP3 OH2  OT    -0.834000       15.9994           0
+    4639 WT1  2800 TIP3 H1   HT     0.417000        1.0080           0
+    4640 WT1  2800 TIP3 H2   HT     0.417000        1.0080           0
+    4641 WT1  2801 TIP3 OH2  OT    -0.834000       15.9994           0
+    4642 WT1  2801 TIP3 H1   HT     0.417000        1.0080           0
+    4643 WT1  2801 TIP3 H2   HT     0.417000        1.0080           0
+    4644 WT1  2802 TIP3 OH2  OT    -0.834000       15.9994           0
+    4645 WT1  2802 TIP3 H1   HT     0.417000        1.0080           0
+    4646 WT1  2802 TIP3 H2   HT     0.417000        1.0080           0
+    4647 WT1  2803 TIP3 OH2  OT    -0.834000       15.9994           0
+    4648 WT1  2803 TIP3 H1   HT     0.417000        1.0080           0
+    4649 WT1  2803 TIP3 H2   HT     0.417000        1.0080           0
+    4650 WT1  2805 TIP3 OH2  OT    -0.834000       15.9994           0
+    4651 WT1  2805 TIP3 H1   HT     0.417000        1.0080           0
+    4652 WT1  2805 TIP3 H2   HT     0.417000        1.0080           0
+    4653 WT1  2806 TIP3 OH2  OT    -0.834000       15.9994           0
+    4654 WT1  2806 TIP3 H1   HT     0.417000        1.0080           0
+    4655 WT1  2806 TIP3 H2   HT     0.417000        1.0080           0
+    4656 WT1  2807 TIP3 OH2  OT    -0.834000       15.9994           0
+    4657 WT1  2807 TIP3 H1   HT     0.417000        1.0080           0
+    4658 WT1  2807 TIP3 H2   HT     0.417000        1.0080           0
+    4659 WT1  2808 TIP3 OH2  OT    -0.834000       15.9994           0
+    4660 WT1  2808 TIP3 H1   HT     0.417000        1.0080           0
+    4661 WT1  2808 TIP3 H2   HT     0.417000        1.0080           0
+    4662 WT1  2815 TIP3 OH2  OT    -0.834000       15.9994           0
+    4663 WT1  2815 TIP3 H1   HT     0.417000        1.0080           0
+    4664 WT1  2815 TIP3 H2   HT     0.417000        1.0080           0
+    4665 WT1  2818 TIP3 OH2  OT    -0.834000       15.9994           0
+    4666 WT1  2818 TIP3 H1   HT     0.417000        1.0080           0
+    4667 WT1  2818 TIP3 H2   HT     0.417000        1.0080           0
+    4668 WT1  2819 TIP3 OH2  OT    -0.834000       15.9994           0
+    4669 WT1  2819 TIP3 H1   HT     0.417000        1.0080           0
+    4670 WT1  2819 TIP3 H2   HT     0.417000        1.0080           0
+    4671 WT1  2820 TIP3 OH2  OT    -0.834000       15.9994           0
+    4672 WT1  2820 TIP3 H1   HT     0.417000        1.0080           0
+    4673 WT1  2820 TIP3 H2   HT     0.417000        1.0080           0
+    4674 WT1  2822 TIP3 OH2  OT    -0.834000       15.9994           0
+    4675 WT1  2822 TIP3 H1   HT     0.417000        1.0080           0
+    4676 WT1  2822 TIP3 H2   HT     0.417000        1.0080           0
+    4677 WT1  2823 TIP3 OH2  OT    -0.834000       15.9994           0
+    4678 WT1  2823 TIP3 H1   HT     0.417000        1.0080           0
+    4679 WT1  2823 TIP3 H2   HT     0.417000        1.0080           0
+    4680 WT1  2824 TIP3 OH2  OT    -0.834000       15.9994           0
+    4681 WT1  2824 TIP3 H1   HT     0.417000        1.0080           0
+    4682 WT1  2824 TIP3 H2   HT     0.417000        1.0080           0
+    4683 WT1  2825 TIP3 OH2  OT    -0.834000       15.9994           0
+    4684 WT1  2825 TIP3 H1   HT     0.417000        1.0080           0
+    4685 WT1  2825 TIP3 H2   HT     0.417000        1.0080           0
+    4686 WT1  2826 TIP3 OH2  OT    -0.834000       15.9994           0
+    4687 WT1  2826 TIP3 H1   HT     0.417000        1.0080           0
+    4688 WT1  2826 TIP3 H2   HT     0.417000        1.0080           0
+    4689 WT1  2827 TIP3 OH2  OT    -0.834000       15.9994           0
+    4690 WT1  2827 TIP3 H1   HT     0.417000        1.0080           0
+    4691 WT1  2827 TIP3 H2   HT     0.417000        1.0080           0
+    4692 WT1  2829 TIP3 OH2  OT    -0.834000       15.9994           0
+    4693 WT1  2829 TIP3 H1   HT     0.417000        1.0080           0
+    4694 WT1  2829 TIP3 H2   HT     0.417000        1.0080           0
+    4695 WT1  2830 TIP3 OH2  OT    -0.834000       15.9994           0
+    4696 WT1  2830 TIP3 H1   HT     0.417000        1.0080           0
+    4697 WT1  2830 TIP3 H2   HT     0.417000        1.0080           0
+    4698 WT1  2831 TIP3 OH2  OT    -0.834000       15.9994           0
+    4699 WT1  2831 TIP3 H1   HT     0.417000        1.0080           0
+    4700 WT1  2831 TIP3 H2   HT     0.417000        1.0080           0
+    4701 WT1  2832 TIP3 OH2  OT    -0.834000       15.9994           0
+    4702 WT1  2832 TIP3 H1   HT     0.417000        1.0080           0
+    4703 WT1  2832 TIP3 H2   HT     0.417000        1.0080           0
+    4704 WT1  2838 TIP3 OH2  OT    -0.834000       15.9994           0
+    4705 WT1  2838 TIP3 H1   HT     0.417000        1.0080           0
+    4706 WT1  2838 TIP3 H2   HT     0.417000        1.0080           0
+    4707 WT1  2843 TIP3 OH2  OT    -0.834000       15.9994           0
+    4708 WT1  2843 TIP3 H1   HT     0.417000        1.0080           0
+    4709 WT1  2843 TIP3 H2   HT     0.417000        1.0080           0
+    4710 WT1  2844 TIP3 OH2  OT    -0.834000       15.9994           0
+    4711 WT1  2844 TIP3 H1   HT     0.417000        1.0080           0
+    4712 WT1  2844 TIP3 H2   HT     0.417000        1.0080           0
+    4713 WT1  2845 TIP3 OH2  OT    -0.834000       15.9994           0
+    4714 WT1  2845 TIP3 H1   HT     0.417000        1.0080           0
+    4715 WT1  2845 TIP3 H2   HT     0.417000        1.0080           0
+    4716 WT1  2846 TIP3 OH2  OT    -0.834000       15.9994           0
+    4717 WT1  2846 TIP3 H1   HT     0.417000        1.0080           0
+    4718 WT1  2846 TIP3 H2   HT     0.417000        1.0080           0
+    4719 WT1  2847 TIP3 OH2  OT    -0.834000       15.9994           0
+    4720 WT1  2847 TIP3 H1   HT     0.417000        1.0080           0
+    4721 WT1  2847 TIP3 H2   HT     0.417000        1.0080           0
+    4722 WT1  2848 TIP3 OH2  OT    -0.834000       15.9994           0
+    4723 WT1  2848 TIP3 H1   HT     0.417000        1.0080           0
+    4724 WT1  2848 TIP3 H2   HT     0.417000        1.0080           0
+    4725 WT1  2853 TIP3 OH2  OT    -0.834000       15.9994           0
+    4726 WT1  2853 TIP3 H1   HT     0.417000        1.0080           0
+    4727 WT1  2853 TIP3 H2   HT     0.417000        1.0080           0
+    4728 WT1  2857 TIP3 OH2  OT    -0.834000       15.9994           0
+    4729 WT1  2857 TIP3 H1   HT     0.417000        1.0080           0
+    4730 WT1  2857 TIP3 H2   HT     0.417000        1.0080           0
+    4731 WT1  2859 TIP3 OH2  OT    -0.834000       15.9994           0
+    4732 WT1  2859 TIP3 H1   HT     0.417000        1.0080           0
+    4733 WT1  2859 TIP3 H2   HT     0.417000        1.0080           0
+    4734 WT1  2861 TIP3 OH2  OT    -0.834000       15.9994           0
+    4735 WT1  2861 TIP3 H1   HT     0.417000        1.0080           0
+    4736 WT1  2861 TIP3 H2   HT     0.417000        1.0080           0
+    4737 WT1  2865 TIP3 OH2  OT    -0.834000       15.9994           0
+    4738 WT1  2865 TIP3 H1   HT     0.417000        1.0080           0
+    4739 WT1  2865 TIP3 H2   HT     0.417000        1.0080           0
+    4740 WT1  2867 TIP3 OH2  OT    -0.834000       15.9994           0
+    4741 WT1  2867 TIP3 H1   HT     0.417000        1.0080           0
+    4742 WT1  2867 TIP3 H2   HT     0.417000        1.0080           0
+    4743 WT1  2869 TIP3 OH2  OT    -0.834000       15.9994           0
+    4744 WT1  2869 TIP3 H1   HT     0.417000        1.0080           0
+    4745 WT1  2869 TIP3 H2   HT     0.417000        1.0080           0
+    4746 WT1  2871 TIP3 OH2  OT    -0.834000       15.9994           0
+    4747 WT1  2871 TIP3 H1   HT     0.417000        1.0080           0
+    4748 WT1  2871 TIP3 H2   HT     0.417000        1.0080           0
+    4749 WT1  2874 TIP3 OH2  OT    -0.834000       15.9994           0
+    4750 WT1  2874 TIP3 H1   HT     0.417000        1.0080           0
+    4751 WT1  2874 TIP3 H2   HT     0.417000        1.0080           0
+    4752 WT1  2877 TIP3 OH2  OT    -0.834000       15.9994           0
+    4753 WT1  2877 TIP3 H1   HT     0.417000        1.0080           0
+    4754 WT1  2877 TIP3 H2   HT     0.417000        1.0080           0
+    4755 WT1  2878 TIP3 OH2  OT    -0.834000       15.9994           0
+    4756 WT1  2878 TIP3 H1   HT     0.417000        1.0080           0
+    4757 WT1  2878 TIP3 H2   HT     0.417000        1.0080           0
+    4758 WT1  2880 TIP3 OH2  OT    -0.834000       15.9994           0
+    4759 WT1  2880 TIP3 H1   HT     0.417000        1.0080           0
+    4760 WT1  2880 TIP3 H2   HT     0.417000        1.0080           0
+    4761 WT1  2882 TIP3 OH2  OT    -0.834000       15.9994           0
+    4762 WT1  2882 TIP3 H1   HT     0.417000        1.0080           0
+    4763 WT1  2882 TIP3 H2   HT     0.417000        1.0080           0
+    4764 WT1  2883 TIP3 OH2  OT    -0.834000       15.9994           0
+    4765 WT1  2883 TIP3 H1   HT     0.417000        1.0080           0
+    4766 WT1  2883 TIP3 H2   HT     0.417000        1.0080           0
+    4767 WT1  2884 TIP3 OH2  OT    -0.834000       15.9994           0
+    4768 WT1  2884 TIP3 H1   HT     0.417000        1.0080           0
+    4769 WT1  2884 TIP3 H2   HT     0.417000        1.0080           0
+    4770 WT1  2885 TIP3 OH2  OT    -0.834000       15.9994           0
+    4771 WT1  2885 TIP3 H1   HT     0.417000        1.0080           0
+    4772 WT1  2885 TIP3 H2   HT     0.417000        1.0080           0
+    4773 WT1  2887 TIP3 OH2  OT    -0.834000       15.9994           0
+    4774 WT1  2887 TIP3 H1   HT     0.417000        1.0080           0
+    4775 WT1  2887 TIP3 H2   HT     0.417000        1.0080           0
+    4776 WT1  2888 TIP3 OH2  OT    -0.834000       15.9994           0
+    4777 WT1  2888 TIP3 H1   HT     0.417000        1.0080           0
+    4778 WT1  2888 TIP3 H2   HT     0.417000        1.0080           0
+    4779 WT1  2890 TIP3 OH2  OT    -0.834000       15.9994           0
+    4780 WT1  2890 TIP3 H1   HT     0.417000        1.0080           0
+    4781 WT1  2890 TIP3 H2   HT     0.417000        1.0080           0
+    4782 WT1  2891 TIP3 OH2  OT    -0.834000       15.9994           0
+    4783 WT1  2891 TIP3 H1   HT     0.417000        1.0080           0
+    4784 WT1  2891 TIP3 H2   HT     0.417000        1.0080           0
+    4785 WT1  2893 TIP3 OH2  OT    -0.834000       15.9994           0
+    4786 WT1  2893 TIP3 H1   HT     0.417000        1.0080           0
+    4787 WT1  2893 TIP3 H2   HT     0.417000        1.0080           0
+    4788 WT1  2897 TIP3 OH2  OT    -0.834000       15.9994           0
+    4789 WT1  2897 TIP3 H1   HT     0.417000        1.0080           0
+    4790 WT1  2897 TIP3 H2   HT     0.417000        1.0080           0
+    4791 WT1  2899 TIP3 OH2  OT    -0.834000       15.9994           0
+    4792 WT1  2899 TIP3 H1   HT     0.417000        1.0080           0
+    4793 WT1  2899 TIP3 H2   HT     0.417000        1.0080           0
+    4794 WT1  2900 TIP3 OH2  OT    -0.834000       15.9994           0
+    4795 WT1  2900 TIP3 H1   HT     0.417000        1.0080           0
+    4796 WT1  2900 TIP3 H2   HT     0.417000        1.0080           0
+    4797 WT1  2901 TIP3 OH2  OT    -0.834000       15.9994           0
+    4798 WT1  2901 TIP3 H1   HT     0.417000        1.0080           0
+    4799 WT1  2901 TIP3 H2   HT     0.417000        1.0080           0
+    4800 WT1  2902 TIP3 OH2  OT    -0.834000       15.9994           0
+    4801 WT1  2902 TIP3 H1   HT     0.417000        1.0080           0
+    4802 WT1  2902 TIP3 H2   HT     0.417000        1.0080           0
+    4803 WT1  2903 TIP3 OH2  OT    -0.834000       15.9994           0
+    4804 WT1  2903 TIP3 H1   HT     0.417000        1.0080           0
+    4805 WT1  2903 TIP3 H2   HT     0.417000        1.0080           0
+    4806 WT1  2905 TIP3 OH2  OT    -0.834000       15.9994           0
+    4807 WT1  2905 TIP3 H1   HT     0.417000        1.0080           0
+    4808 WT1  2905 TIP3 H2   HT     0.417000        1.0080           0
+    4809 WT1  2906 TIP3 OH2  OT    -0.834000       15.9994           0
+    4810 WT1  2906 TIP3 H1   HT     0.417000        1.0080           0
+    4811 WT1  2906 TIP3 H2   HT     0.417000        1.0080           0
+    4812 WT1  2907 TIP3 OH2  OT    -0.834000       15.9994           0
+    4813 WT1  2907 TIP3 H1   HT     0.417000        1.0080           0
+    4814 WT1  2907 TIP3 H2   HT     0.417000        1.0080           0
+    4815 WT1  2908 TIP3 OH2  OT    -0.834000       15.9994           0
+    4816 WT1  2908 TIP3 H1   HT     0.417000        1.0080           0
+    4817 WT1  2908 TIP3 H2   HT     0.417000        1.0080           0
+    4818 WT1  2909 TIP3 OH2  OT    -0.834000       15.9994           0
+    4819 WT1  2909 TIP3 H1   HT     0.417000        1.0080           0
+    4820 WT1  2909 TIP3 H2   HT     0.417000        1.0080           0
+    4821 WT1  2911 TIP3 OH2  OT    -0.834000       15.9994           0
+    4822 WT1  2911 TIP3 H1   HT     0.417000        1.0080           0
+    4823 WT1  2911 TIP3 H2   HT     0.417000        1.0080           0
+    4824 WT1  2913 TIP3 OH2  OT    -0.834000       15.9994           0
+    4825 WT1  2913 TIP3 H1   HT     0.417000        1.0080           0
+    4826 WT1  2913 TIP3 H2   HT     0.417000        1.0080           0
+    4827 WT1  2915 TIP3 OH2  OT    -0.834000       15.9994           0
+    4828 WT1  2915 TIP3 H1   HT     0.417000        1.0080           0
+    4829 WT1  2915 TIP3 H2   HT     0.417000        1.0080           0
+    4830 WT1  2918 TIP3 OH2  OT    -0.834000       15.9994           0
+    4831 WT1  2918 TIP3 H1   HT     0.417000        1.0080           0
+    4832 WT1  2918 TIP3 H2   HT     0.417000        1.0080           0
+    4833 WT1  2919 TIP3 OH2  OT    -0.834000       15.9994           0
+    4834 WT1  2919 TIP3 H1   HT     0.417000        1.0080           0
+    4835 WT1  2919 TIP3 H2   HT     0.417000        1.0080           0
+    4836 WT1  2920 TIP3 OH2  OT    -0.834000       15.9994           0
+    4837 WT1  2920 TIP3 H1   HT     0.417000        1.0080           0
+    4838 WT1  2920 TIP3 H2   HT     0.417000        1.0080           0
+    4839 WT1  2922 TIP3 OH2  OT    -0.834000       15.9994           0
+    4840 WT1  2922 TIP3 H1   HT     0.417000        1.0080           0
+    4841 WT1  2922 TIP3 H2   HT     0.417000        1.0080           0
+    4842 WT1  2923 TIP3 OH2  OT    -0.834000       15.9994           0
+    4843 WT1  2923 TIP3 H1   HT     0.417000        1.0080           0
+    4844 WT1  2923 TIP3 H2   HT     0.417000        1.0080           0
+    4845 WT1  2924 TIP3 OH2  OT    -0.834000       15.9994           0
+    4846 WT1  2924 TIP3 H1   HT     0.417000        1.0080           0
+    4847 WT1  2924 TIP3 H2   HT     0.417000        1.0080           0
+    4848 WT1  2925 TIP3 OH2  OT    -0.834000       15.9994           0
+    4849 WT1  2925 TIP3 H1   HT     0.417000        1.0080           0
+    4850 WT1  2925 TIP3 H2   HT     0.417000        1.0080           0
+    4851 WT1  2926 TIP3 OH2  OT    -0.834000       15.9994           0
+    4852 WT1  2926 TIP3 H1   HT     0.417000        1.0080           0
+    4853 WT1  2926 TIP3 H2   HT     0.417000        1.0080           0
+    4854 WT1  2927 TIP3 OH2  OT    -0.834000       15.9994           0
+    4855 WT1  2927 TIP3 H1   HT     0.417000        1.0080           0
+    4856 WT1  2927 TIP3 H2   HT     0.417000        1.0080           0
+    4857 WT1  2928 TIP3 OH2  OT    -0.834000       15.9994           0
+    4858 WT1  2928 TIP3 H1   HT     0.417000        1.0080           0
+    4859 WT1  2928 TIP3 H2   HT     0.417000        1.0080           0
+    4860 WT1  2929 TIP3 OH2  OT    -0.834000       15.9994           0
+    4861 WT1  2929 TIP3 H1   HT     0.417000        1.0080           0
+    4862 WT1  2929 TIP3 H2   HT     0.417000        1.0080           0
+    4863 WT1  2930 TIP3 OH2  OT    -0.834000       15.9994           0
+    4864 WT1  2930 TIP3 H1   HT     0.417000        1.0080           0
+    4865 WT1  2930 TIP3 H2   HT     0.417000        1.0080           0
+    4866 WT1  2931 TIP3 OH2  OT    -0.834000       15.9994           0
+    4867 WT1  2931 TIP3 H1   HT     0.417000        1.0080           0
+    4868 WT1  2931 TIP3 H2   HT     0.417000        1.0080           0
+    4869 WT1  2932 TIP3 OH2  OT    -0.834000       15.9994           0
+    4870 WT1  2932 TIP3 H1   HT     0.417000        1.0080           0
+    4871 WT1  2932 TIP3 H2   HT     0.417000        1.0080           0
+    4872 WT1  2933 TIP3 OH2  OT    -0.834000       15.9994           0
+    4873 WT1  2933 TIP3 H1   HT     0.417000        1.0080           0
+    4874 WT1  2933 TIP3 H2   HT     0.417000        1.0080           0
+    4875 WT1  2934 TIP3 OH2  OT    -0.834000       15.9994           0
+    4876 WT1  2934 TIP3 H1   HT     0.417000        1.0080           0
+    4877 WT1  2934 TIP3 H2   HT     0.417000        1.0080           0
+    4878 WT1  2938 TIP3 OH2  OT    -0.834000       15.9994           0
+    4879 WT1  2938 TIP3 H1   HT     0.417000        1.0080           0
+    4880 WT1  2938 TIP3 H2   HT     0.417000        1.0080           0
+    4881 WT1  2941 TIP3 OH2  OT    -0.834000       15.9994           0
+    4882 WT1  2941 TIP3 H1   HT     0.417000        1.0080           0
+    4883 WT1  2941 TIP3 H2   HT     0.417000        1.0080           0
+    4884 WT1  2943 TIP3 OH2  OT    -0.834000       15.9994           0
+    4885 WT1  2943 TIP3 H1   HT     0.417000        1.0080           0
+    4886 WT1  2943 TIP3 H2   HT     0.417000        1.0080           0
+    4887 WT1  2944 TIP3 OH2  OT    -0.834000       15.9994           0
+    4888 WT1  2944 TIP3 H1   HT     0.417000        1.0080           0
+    4889 WT1  2944 TIP3 H2   HT     0.417000        1.0080           0
+    4890 WT1  2945 TIP3 OH2  OT    -0.834000       15.9994           0
+    4891 WT1  2945 TIP3 H1   HT     0.417000        1.0080           0
+    4892 WT1  2945 TIP3 H2   HT     0.417000        1.0080           0
+    4893 WT1  2946 TIP3 OH2  OT    -0.834000       15.9994           0
+    4894 WT1  2946 TIP3 H1   HT     0.417000        1.0080           0
+    4895 WT1  2946 TIP3 H2   HT     0.417000        1.0080           0
+    4896 WT1  2947 TIP3 OH2  OT    -0.834000       15.9994           0
+    4897 WT1  2947 TIP3 H1   HT     0.417000        1.0080           0
+    4898 WT1  2947 TIP3 H2   HT     0.417000        1.0080           0
+    4899 WT1  2948 TIP3 OH2  OT    -0.834000       15.9994           0
+    4900 WT1  2948 TIP3 H1   HT     0.417000        1.0080           0
+    4901 WT1  2948 TIP3 H2   HT     0.417000        1.0080           0
+    4902 WT1  2949 TIP3 OH2  OT    -0.834000       15.9994           0
+    4903 WT1  2949 TIP3 H1   HT     0.417000        1.0080           0
+    4904 WT1  2949 TIP3 H2   HT     0.417000        1.0080           0
+    4905 WT1  2952 TIP3 OH2  OT    -0.834000       15.9994           0
+    4906 WT1  2952 TIP3 H1   HT     0.417000        1.0080           0
+    4907 WT1  2952 TIP3 H2   HT     0.417000        1.0080           0
+    4908 WT1  2953 TIP3 OH2  OT    -0.834000       15.9994           0
+    4909 WT1  2953 TIP3 H1   HT     0.417000        1.0080           0
+    4910 WT1  2953 TIP3 H2   HT     0.417000        1.0080           0
+    4911 WT1  2955 TIP3 OH2  OT    -0.834000       15.9994           0
+    4912 WT1  2955 TIP3 H1   HT     0.417000        1.0080           0
+    4913 WT1  2955 TIP3 H2   HT     0.417000        1.0080           0
+    4914 WT1  2960 TIP3 OH2  OT    -0.834000       15.9994           0
+    4915 WT1  2960 TIP3 H1   HT     0.417000        1.0080           0
+    4916 WT1  2960 TIP3 H2   HT     0.417000        1.0080           0
+    4917 WT1  2961 TIP3 OH2  OT    -0.834000       15.9994           0
+    4918 WT1  2961 TIP3 H1   HT     0.417000        1.0080           0
+    4919 WT1  2961 TIP3 H2   HT     0.417000        1.0080           0
+    4920 WT1  2963 TIP3 OH2  OT    -0.834000       15.9994           0
+    4921 WT1  2963 TIP3 H1   HT     0.417000        1.0080           0
+    4922 WT1  2963 TIP3 H2   HT     0.417000        1.0080           0
+    4923 WT1  2964 TIP3 OH2  OT    -0.834000       15.9994           0
+    4924 WT1  2964 TIP3 H1   HT     0.417000        1.0080           0
+    4925 WT1  2964 TIP3 H2   HT     0.417000        1.0080           0
+    4926 WT1  2965 TIP3 OH2  OT    -0.834000       15.9994           0
+    4927 WT1  2965 TIP3 H1   HT     0.417000        1.0080           0
+    4928 WT1  2965 TIP3 H2   HT     0.417000        1.0080           0
+    4929 WT1  2966 TIP3 OH2  OT    -0.834000       15.9994           0
+    4930 WT1  2966 TIP3 H1   HT     0.417000        1.0080           0
+    4931 WT1  2966 TIP3 H2   HT     0.417000        1.0080           0
+    4932 WT1  2967 TIP3 OH2  OT    -0.834000       15.9994           0
+    4933 WT1  2967 TIP3 H1   HT     0.417000        1.0080           0
+    4934 WT1  2967 TIP3 H2   HT     0.417000        1.0080           0
+    4935 WT1  2969 TIP3 OH2  OT    -0.834000       15.9994           0
+    4936 WT1  2969 TIP3 H1   HT     0.417000        1.0080           0
+    4937 WT1  2969 TIP3 H2   HT     0.417000        1.0080           0
+    4938 WT1  2970 TIP3 OH2  OT    -0.834000       15.9994           0
+    4939 WT1  2970 TIP3 H1   HT     0.417000        1.0080           0
+    4940 WT1  2970 TIP3 H2   HT     0.417000        1.0080           0
+    4941 WT1  2973 TIP3 OH2  OT    -0.834000       15.9994           0
+    4942 WT1  2973 TIP3 H1   HT     0.417000        1.0080           0
+    4943 WT1  2973 TIP3 H2   HT     0.417000        1.0080           0
+    4944 WT1  2975 TIP3 OH2  OT    -0.834000       15.9994           0
+    4945 WT1  2975 TIP3 H1   HT     0.417000        1.0080           0
+    4946 WT1  2975 TIP3 H2   HT     0.417000        1.0080           0
+    4947 WT1  2978 TIP3 OH2  OT    -0.834000       15.9994           0
+    4948 WT1  2978 TIP3 H1   HT     0.417000        1.0080           0
+    4949 WT1  2978 TIP3 H2   HT     0.417000        1.0080           0
+    4950 WT1  2979 TIP3 OH2  OT    -0.834000       15.9994           0
+    4951 WT1  2979 TIP3 H1   HT     0.417000        1.0080           0
+    4952 WT1  2979 TIP3 H2   HT     0.417000        1.0080           0
+    4953 WT1  2981 TIP3 OH2  OT    -0.834000       15.9994           0
+    4954 WT1  2981 TIP3 H1   HT     0.417000        1.0080           0
+    4955 WT1  2981 TIP3 H2   HT     0.417000        1.0080           0
+    4956 WT1  2983 TIP3 OH2  OT    -0.834000       15.9994           0
+    4957 WT1  2983 TIP3 H1   HT     0.417000        1.0080           0
+    4958 WT1  2983 TIP3 H2   HT     0.417000        1.0080           0
+    4959 WT1  2984 TIP3 OH2  OT    -0.834000       15.9994           0
+    4960 WT1  2984 TIP3 H1   HT     0.417000        1.0080           0
+    4961 WT1  2984 TIP3 H2   HT     0.417000        1.0080           0
+    4962 WT1  2986 TIP3 OH2  OT    -0.834000       15.9994           0
+    4963 WT1  2986 TIP3 H1   HT     0.417000        1.0080           0
+    4964 WT1  2986 TIP3 H2   HT     0.417000        1.0080           0
+    4965 WT1  2987 TIP3 OH2  OT    -0.834000       15.9994           0
+    4966 WT1  2987 TIP3 H1   HT     0.417000        1.0080           0
+    4967 WT1  2987 TIP3 H2   HT     0.417000        1.0080           0
+    4968 WT1  2989 TIP3 OH2  OT    -0.834000       15.9994           0
+    4969 WT1  2989 TIP3 H1   HT     0.417000        1.0080           0
+    4970 WT1  2989 TIP3 H2   HT     0.417000        1.0080           0
+    4971 WT1  2990 TIP3 OH2  OT    -0.834000       15.9994           0
+    4972 WT1  2990 TIP3 H1   HT     0.417000        1.0080           0
+    4973 WT1  2990 TIP3 H2   HT     0.417000        1.0080           0
+    4974 WT1  2991 TIP3 OH2  OT    -0.834000       15.9994           0
+    4975 WT1  2991 TIP3 H1   HT     0.417000        1.0080           0
+    4976 WT1  2991 TIP3 H2   HT     0.417000        1.0080           0
+    4977 WT1  2992 TIP3 OH2  OT    -0.834000       15.9994           0
+    4978 WT1  2992 TIP3 H1   HT     0.417000        1.0080           0
+    4979 WT1  2992 TIP3 H2   HT     0.417000        1.0080           0
+    4980 WT1  2993 TIP3 OH2  OT    -0.834000       15.9994           0
+    4981 WT1  2993 TIP3 H1   HT     0.417000        1.0080           0
+    4982 WT1  2993 TIP3 H2   HT     0.417000        1.0080           0
+    4983 WT1  2994 TIP3 OH2  OT    -0.834000       15.9994           0
+    4984 WT1  2994 TIP3 H1   HT     0.417000        1.0080           0
+    4985 WT1  2994 TIP3 H2   HT     0.417000        1.0080           0
+    4986 WT1  2996 TIP3 OH2  OT    -0.834000       15.9994           0
+    4987 WT1  2996 TIP3 H1   HT     0.417000        1.0080           0
+    4988 WT1  2996 TIP3 H2   HT     0.417000        1.0080           0
+    4989 WT1  3002 TIP3 OH2  OT    -0.834000       15.9994           0
+    4990 WT1  3002 TIP3 H1   HT     0.417000        1.0080           0
+    4991 WT1  3002 TIP3 H2   HT     0.417000        1.0080           0
+    4992 WT1  3007 TIP3 OH2  OT    -0.834000       15.9994           0
+    4993 WT1  3007 TIP3 H1   HT     0.417000        1.0080           0
+    4994 WT1  3007 TIP3 H2   HT     0.417000        1.0080           0
+    4995 WT1  3008 TIP3 OH2  OT    -0.834000       15.9994           0
+    4996 WT1  3008 TIP3 H1   HT     0.417000        1.0080           0
+    4997 WT1  3008 TIP3 H2   HT     0.417000        1.0080           0
+    4998 WT1  3009 TIP3 OH2  OT    -0.834000       15.9994           0
+    4999 WT1  3009 TIP3 H1   HT     0.417000        1.0080           0
+    5000 WT1  3009 TIP3 H2   HT     0.417000        1.0080           0
+    5001 WT1  3010 TIP3 OH2  OT    -0.834000       15.9994           0
+    5002 WT1  3010 TIP3 H1   HT     0.417000        1.0080           0
+    5003 WT1  3010 TIP3 H2   HT     0.417000        1.0080           0
+    5004 WT1  3012 TIP3 OH2  OT    -0.834000       15.9994           0
+    5005 WT1  3012 TIP3 H1   HT     0.417000        1.0080           0
+    5006 WT1  3012 TIP3 H2   HT     0.417000        1.0080           0
+    5007 WT1  3013 TIP3 OH2  OT    -0.834000       15.9994           0
+    5008 WT1  3013 TIP3 H1   HT     0.417000        1.0080           0
+    5009 WT1  3013 TIP3 H2   HT     0.417000        1.0080           0
+    5010 WT1  3015 TIP3 OH2  OT    -0.834000       15.9994           0
+    5011 WT1  3015 TIP3 H1   HT     0.417000        1.0080           0
+    5012 WT1  3015 TIP3 H2   HT     0.417000        1.0080           0
+    5013 WT1  3016 TIP3 OH2  OT    -0.834000       15.9994           0
+    5014 WT1  3016 TIP3 H1   HT     0.417000        1.0080           0
+    5015 WT1  3016 TIP3 H2   HT     0.417000        1.0080           0
+    5016 WT1  3017 TIP3 OH2  OT    -0.834000       15.9994           0
+    5017 WT1  3017 TIP3 H1   HT     0.417000        1.0080           0
+    5018 WT1  3017 TIP3 H2   HT     0.417000        1.0080           0
+    5019 WT1  3018 TIP3 OH2  OT    -0.834000       15.9994           0
+    5020 WT1  3018 TIP3 H1   HT     0.417000        1.0080           0
+    5021 WT1  3018 TIP3 H2   HT     0.417000        1.0080           0
+    5022 WT1  3019 TIP3 OH2  OT    -0.834000       15.9994           0
+    5023 WT1  3019 TIP3 H1   HT     0.417000        1.0080           0
+    5024 WT1  3019 TIP3 H2   HT     0.417000        1.0080           0
+    5025 WT1  3022 TIP3 OH2  OT    -0.834000       15.9994           0
+    5026 WT1  3022 TIP3 H1   HT     0.417000        1.0080           0
+    5027 WT1  3022 TIP3 H2   HT     0.417000        1.0080           0
+    5028 WT1  3027 TIP3 OH2  OT    -0.834000       15.9994           0
+    5029 WT1  3027 TIP3 H1   HT     0.417000        1.0080           0
+    5030 WT1  3027 TIP3 H2   HT     0.417000        1.0080           0
+    5031 WT1  3028 TIP3 OH2  OT    -0.834000       15.9994           0
+    5032 WT1  3028 TIP3 H1   HT     0.417000        1.0080           0
+    5033 WT1  3028 TIP3 H2   HT     0.417000        1.0080           0
+    5034 WT1  3029 TIP3 OH2  OT    -0.834000       15.9994           0
+    5035 WT1  3029 TIP3 H1   HT     0.417000        1.0080           0
+    5036 WT1  3029 TIP3 H2   HT     0.417000        1.0080           0
+    5037 WT1  3030 TIP3 OH2  OT    -0.834000       15.9994           0
+    5038 WT1  3030 TIP3 H1   HT     0.417000        1.0080           0
+    5039 WT1  3030 TIP3 H2   HT     0.417000        1.0080           0
+    5040 WT1  3031 TIP3 OH2  OT    -0.834000       15.9994           0
+    5041 WT1  3031 TIP3 H1   HT     0.417000        1.0080           0
+    5042 WT1  3031 TIP3 H2   HT     0.417000        1.0080           0
+    5043 WT1  3032 TIP3 OH2  OT    -0.834000       15.9994           0
+    5044 WT1  3032 TIP3 H1   HT     0.417000        1.0080           0
+    5045 WT1  3032 TIP3 H2   HT     0.417000        1.0080           0
+    5046 WT1  3033 TIP3 OH2  OT    -0.834000       15.9994           0
+    5047 WT1  3033 TIP3 H1   HT     0.417000        1.0080           0
+    5048 WT1  3033 TIP3 H2   HT     0.417000        1.0080           0
+    5049 WT1  3034 TIP3 OH2  OT    -0.834000       15.9994           0
+    5050 WT1  3034 TIP3 H1   HT     0.417000        1.0080           0
+    5051 WT1  3034 TIP3 H2   HT     0.417000        1.0080           0
+    5052 WT1  3037 TIP3 OH2  OT    -0.834000       15.9994           0
+    5053 WT1  3037 TIP3 H1   HT     0.417000        1.0080           0
+    5054 WT1  3037 TIP3 H2   HT     0.417000        1.0080           0
+    5055 WT1  3040 TIP3 OH2  OT    -0.834000       15.9994           0
+    5056 WT1  3040 TIP3 H1   HT     0.417000        1.0080           0
+    5057 WT1  3040 TIP3 H2   HT     0.417000        1.0080           0
+    5058 WT1  3046 TIP3 OH2  OT    -0.834000       15.9994           0
+    5059 WT1  3046 TIP3 H1   HT     0.417000        1.0080           0
+    5060 WT1  3046 TIP3 H2   HT     0.417000        1.0080           0
+    5061 WT1  3048 TIP3 OH2  OT    -0.834000       15.9994           0
+    5062 WT1  3048 TIP3 H1   HT     0.417000        1.0080           0
+    5063 WT1  3048 TIP3 H2   HT     0.417000        1.0080           0
+    5064 WT1  3049 TIP3 OH2  OT    -0.834000       15.9994           0
+    5065 WT1  3049 TIP3 H1   HT     0.417000        1.0080           0
+    5066 WT1  3049 TIP3 H2   HT     0.417000        1.0080           0
+    5067 WT1  3050 TIP3 OH2  OT    -0.834000       15.9994           0
+    5068 WT1  3050 TIP3 H1   HT     0.417000        1.0080           0
+    5069 WT1  3050 TIP3 H2   HT     0.417000        1.0080           0
+    5070 WT1  3051 TIP3 OH2  OT    -0.834000       15.9994           0
+    5071 WT1  3051 TIP3 H1   HT     0.417000        1.0080           0
+    5072 WT1  3051 TIP3 H2   HT     0.417000        1.0080           0
+    5073 WT1  3052 TIP3 OH2  OT    -0.834000       15.9994           0
+    5074 WT1  3052 TIP3 H1   HT     0.417000        1.0080           0
+    5075 WT1  3052 TIP3 H2   HT     0.417000        1.0080           0
+    5076 WT1  3053 TIP3 OH2  OT    -0.834000       15.9994           0
+    5077 WT1  3053 TIP3 H1   HT     0.417000        1.0080           0
+    5078 WT1  3053 TIP3 H2   HT     0.417000        1.0080           0
+    5079 WT1  3054 TIP3 OH2  OT    -0.834000       15.9994           0
+    5080 WT1  3054 TIP3 H1   HT     0.417000        1.0080           0
+    5081 WT1  3054 TIP3 H2   HT     0.417000        1.0080           0
+    5082 WT1  3056 TIP3 OH2  OT    -0.834000       15.9994           0
+    5083 WT1  3056 TIP3 H1   HT     0.417000        1.0080           0
+    5084 WT1  3056 TIP3 H2   HT     0.417000        1.0080           0
+    5085 WT1  3057 TIP3 OH2  OT    -0.834000       15.9994           0
+    5086 WT1  3057 TIP3 H1   HT     0.417000        1.0080           0
+    5087 WT1  3057 TIP3 H2   HT     0.417000        1.0080           0
+    5088 WT1  3067 TIP3 OH2  OT    -0.834000       15.9994           0
+    5089 WT1  3067 TIP3 H1   HT     0.417000        1.0080           0
+    5090 WT1  3067 TIP3 H2   HT     0.417000        1.0080           0
+    5091 WT1  3069 TIP3 OH2  OT    -0.834000       15.9994           0
+    5092 WT1  3069 TIP3 H1   HT     0.417000        1.0080           0
+    5093 WT1  3069 TIP3 H2   HT     0.417000        1.0080           0
+    5094 WT1  3071 TIP3 OH2  OT    -0.834000       15.9994           0
+    5095 WT1  3071 TIP3 H1   HT     0.417000        1.0080           0
+    5096 WT1  3071 TIP3 H2   HT     0.417000        1.0080           0
+    5097 WT1  3072 TIP3 OH2  OT    -0.834000       15.9994           0
+    5098 WT1  3072 TIP3 H1   HT     0.417000        1.0080           0
+    5099 WT1  3072 TIP3 H2   HT     0.417000        1.0080           0
+    5100 WT1  3073 TIP3 OH2  OT    -0.834000       15.9994           0
+    5101 WT1  3073 TIP3 H1   HT     0.417000        1.0080           0
+    5102 WT1  3073 TIP3 H2   HT     0.417000        1.0080           0
+    5103 WT1  3074 TIP3 OH2  OT    -0.834000       15.9994           0
+    5104 WT1  3074 TIP3 H1   HT     0.417000        1.0080           0
+    5105 WT1  3074 TIP3 H2   HT     0.417000        1.0080           0
+    5106 WT1  3075 TIP3 OH2  OT    -0.834000       15.9994           0
+    5107 WT1  3075 TIP3 H1   HT     0.417000        1.0080           0
+    5108 WT1  3075 TIP3 H2   HT     0.417000        1.0080           0
+    5109 WT1  3076 TIP3 OH2  OT    -0.834000       15.9994           0
+    5110 WT1  3076 TIP3 H1   HT     0.417000        1.0080           0
+    5111 WT1  3076 TIP3 H2   HT     0.417000        1.0080           0
+    5112 WT1  3079 TIP3 OH2  OT    -0.834000       15.9994           0
+    5113 WT1  3079 TIP3 H1   HT     0.417000        1.0080           0
+    5114 WT1  3079 TIP3 H2   HT     0.417000        1.0080           0
+    5115 WT1  3080 TIP3 OH2  OT    -0.834000       15.9994           0
+    5116 WT1  3080 TIP3 H1   HT     0.417000        1.0080           0
+    5117 WT1  3080 TIP3 H2   HT     0.417000        1.0080           0
+    5118 WT1  3081 TIP3 OH2  OT    -0.834000       15.9994           0
+    5119 WT1  3081 TIP3 H1   HT     0.417000        1.0080           0
+    5120 WT1  3081 TIP3 H2   HT     0.417000        1.0080           0
+    5121 WT1  3085 TIP3 OH2  OT    -0.834000       15.9994           0
+    5122 WT1  3085 TIP3 H1   HT     0.417000        1.0080           0
+    5123 WT1  3085 TIP3 H2   HT     0.417000        1.0080           0
+    5124 WT1  3086 TIP3 OH2  OT    -0.834000       15.9994           0
+    5125 WT1  3086 TIP3 H1   HT     0.417000        1.0080           0
+    5126 WT1  3086 TIP3 H2   HT     0.417000        1.0080           0
+    5127 WT1  3087 TIP3 OH2  OT    -0.834000       15.9994           0
+    5128 WT1  3087 TIP3 H1   HT     0.417000        1.0080           0
+    5129 WT1  3087 TIP3 H2   HT     0.417000        1.0080           0
+    5130 WT1  3088 TIP3 OH2  OT    -0.834000       15.9994           0
+    5131 WT1  3088 TIP3 H1   HT     0.417000        1.0080           0
+    5132 WT1  3088 TIP3 H2   HT     0.417000        1.0080           0
+    5133 WT1  3091 TIP3 OH2  OT    -0.834000       15.9994           0
+    5134 WT1  3091 TIP3 H1   HT     0.417000        1.0080           0
+    5135 WT1  3091 TIP3 H2   HT     0.417000        1.0080           0
+    5136 WT1  3092 TIP3 OH2  OT    -0.834000       15.9994           0
+    5137 WT1  3092 TIP3 H1   HT     0.417000        1.0080           0
+    5138 WT1  3092 TIP3 H2   HT     0.417000        1.0080           0
+    5139 WT1  3094 TIP3 OH2  OT    -0.834000       15.9994           0
+    5140 WT1  3094 TIP3 H1   HT     0.417000        1.0080           0
+    5141 WT1  3094 TIP3 H2   HT     0.417000        1.0080           0
+    5142 WT1  3095 TIP3 OH2  OT    -0.834000       15.9994           0
+    5143 WT1  3095 TIP3 H1   HT     0.417000        1.0080           0
+    5144 WT1  3095 TIP3 H2   HT     0.417000        1.0080           0
+    5145 WT1  3096 TIP3 OH2  OT    -0.834000       15.9994           0
+    5146 WT1  3096 TIP3 H1   HT     0.417000        1.0080           0
+    5147 WT1  3096 TIP3 H2   HT     0.417000        1.0080           0
+    5148 WT1  3097 TIP3 OH2  OT    -0.834000       15.9994           0
+    5149 WT1  3097 TIP3 H1   HT     0.417000        1.0080           0
+    5150 WT1  3097 TIP3 H2   HT     0.417000        1.0080           0
+    5151 WT1  3098 TIP3 OH2  OT    -0.834000       15.9994           0
+    5152 WT1  3098 TIP3 H1   HT     0.417000        1.0080           0
+    5153 WT1  3098 TIP3 H2   HT     0.417000        1.0080           0
+    5154 WT1  3100 TIP3 OH2  OT    -0.834000       15.9994           0
+    5155 WT1  3100 TIP3 H1   HT     0.417000        1.0080           0
+    5156 WT1  3100 TIP3 H2   HT     0.417000        1.0080           0
+    5157 WT1  3102 TIP3 OH2  OT    -0.834000       15.9994           0
+    5158 WT1  3102 TIP3 H1   HT     0.417000        1.0080           0
+    5159 WT1  3102 TIP3 H2   HT     0.417000        1.0080           0
+    5160 WT1  3104 TIP3 OH2  OT    -0.834000       15.9994           0
+    5161 WT1  3104 TIP3 H1   HT     0.417000        1.0080           0
+    5162 WT1  3104 TIP3 H2   HT     0.417000        1.0080           0
+    5163 WT1  3108 TIP3 OH2  OT    -0.834000       15.9994           0
+    5164 WT1  3108 TIP3 H1   HT     0.417000        1.0080           0
+    5165 WT1  3108 TIP3 H2   HT     0.417000        1.0080           0
+    5166 WT1  3109 TIP3 OH2  OT    -0.834000       15.9994           0
+    5167 WT1  3109 TIP3 H1   HT     0.417000        1.0080           0
+    5168 WT1  3109 TIP3 H2   HT     0.417000        1.0080           0
+    5169 WT1  3110 TIP3 OH2  OT    -0.834000       15.9994           0
+    5170 WT1  3110 TIP3 H1   HT     0.417000        1.0080           0
+    5171 WT1  3110 TIP3 H2   HT     0.417000        1.0080           0
+    5172 WT1  3111 TIP3 OH2  OT    -0.834000       15.9994           0
+    5173 WT1  3111 TIP3 H1   HT     0.417000        1.0080           0
+    5174 WT1  3111 TIP3 H2   HT     0.417000        1.0080           0
+    5175 WT1  3112 TIP3 OH2  OT    -0.834000       15.9994           0
+    5176 WT1  3112 TIP3 H1   HT     0.417000        1.0080           0
+    5177 WT1  3112 TIP3 H2   HT     0.417000        1.0080           0
+    5178 WT1  3113 TIP3 OH2  OT    -0.834000       15.9994           0
+    5179 WT1  3113 TIP3 H1   HT     0.417000        1.0080           0
+    5180 WT1  3113 TIP3 H2   HT     0.417000        1.0080           0
+    5181 WT1  3114 TIP3 OH2  OT    -0.834000       15.9994           0
+    5182 WT1  3114 TIP3 H1   HT     0.417000        1.0080           0
+    5183 WT1  3114 TIP3 H2   HT     0.417000        1.0080           0
+    5184 WT1  3115 TIP3 OH2  OT    -0.834000       15.9994           0
+    5185 WT1  3115 TIP3 H1   HT     0.417000        1.0080           0
+    5186 WT1  3115 TIP3 H2   HT     0.417000        1.0080           0
+    5187 WT1  3116 TIP3 OH2  OT    -0.834000       15.9994           0
+    5188 WT1  3116 TIP3 H1   HT     0.417000        1.0080           0
+    5189 WT1  3116 TIP3 H2   HT     0.417000        1.0080           0
+    5190 WT1  3118 TIP3 OH2  OT    -0.834000       15.9994           0
+    5191 WT1  3118 TIP3 H1   HT     0.417000        1.0080           0
+    5192 WT1  3118 TIP3 H2   HT     0.417000        1.0080           0
+    5193 WT1  3119 TIP3 OH2  OT    -0.834000       15.9994           0
+    5194 WT1  3119 TIP3 H1   HT     0.417000        1.0080           0
+    5195 WT1  3119 TIP3 H2   HT     0.417000        1.0080           0
+    5196 WT1  3120 TIP3 OH2  OT    -0.834000       15.9994           0
+    5197 WT1  3120 TIP3 H1   HT     0.417000        1.0080           0
+    5198 WT1  3120 TIP3 H2   HT     0.417000        1.0080           0
+    5199 WT1  3121 TIP3 OH2  OT    -0.834000       15.9994           0
+    5200 WT1  3121 TIP3 H1   HT     0.417000        1.0080           0
+    5201 WT1  3121 TIP3 H2   HT     0.417000        1.0080           0
+    5202 WT1  3122 TIP3 OH2  OT    -0.834000       15.9994           0
+    5203 WT1  3122 TIP3 H1   HT     0.417000        1.0080           0
+    5204 WT1  3122 TIP3 H2   HT     0.417000        1.0080           0
+    5205 WT1  3128 TIP3 OH2  OT    -0.834000       15.9994           0
+    5206 WT1  3128 TIP3 H1   HT     0.417000        1.0080           0
+    5207 WT1  3128 TIP3 H2   HT     0.417000        1.0080           0
+    5208 WT1  3129 TIP3 OH2  OT    -0.834000       15.9994           0
+    5209 WT1  3129 TIP3 H1   HT     0.417000        1.0080           0
+    5210 WT1  3129 TIP3 H2   HT     0.417000        1.0080           0
+    5211 WT1  3131 TIP3 OH2  OT    -0.834000       15.9994           0
+    5212 WT1  3131 TIP3 H1   HT     0.417000        1.0080           0
+    5213 WT1  3131 TIP3 H2   HT     0.417000        1.0080           0
+    5214 WT1  3134 TIP3 OH2  OT    -0.834000       15.9994           0
+    5215 WT1  3134 TIP3 H1   HT     0.417000        1.0080           0
+    5216 WT1  3134 TIP3 H2   HT     0.417000        1.0080           0
+    5217 WT1  3136 TIP3 OH2  OT    -0.834000       15.9994           0
+    5218 WT1  3136 TIP3 H1   HT     0.417000        1.0080           0
+    5219 WT1  3136 TIP3 H2   HT     0.417000        1.0080           0
+    5220 WT1  3137 TIP3 OH2  OT    -0.834000       15.9994           0
+    5221 WT1  3137 TIP3 H1   HT     0.417000        1.0080           0
+    5222 WT1  3137 TIP3 H2   HT     0.417000        1.0080           0
+    5223 WT1  3138 TIP3 OH2  OT    -0.834000       15.9994           0
+    5224 WT1  3138 TIP3 H1   HT     0.417000        1.0080           0
+    5225 WT1  3138 TIP3 H2   HT     0.417000        1.0080           0
+    5226 WT1  3139 TIP3 OH2  OT    -0.834000       15.9994           0
+    5227 WT1  3139 TIP3 H1   HT     0.417000        1.0080           0
+    5228 WT1  3139 TIP3 H2   HT     0.417000        1.0080           0
+    5229 WT1  3140 TIP3 OH2  OT    -0.834000       15.9994           0
+    5230 WT1  3140 TIP3 H1   HT     0.417000        1.0080           0
+    5231 WT1  3140 TIP3 H2   HT     0.417000        1.0080           0
+    5232 WT1  3142 TIP3 OH2  OT    -0.834000       15.9994           0
+    5233 WT1  3142 TIP3 H1   HT     0.417000        1.0080           0
+    5234 WT1  3142 TIP3 H2   HT     0.417000        1.0080           0
+    5235 WT1  3143 TIP3 OH2  OT    -0.834000       15.9994           0
+    5236 WT1  3143 TIP3 H1   HT     0.417000        1.0080           0
+    5237 WT1  3143 TIP3 H2   HT     0.417000        1.0080           0
+    5238 WT1  3145 TIP3 OH2  OT    -0.834000       15.9994           0
+    5239 WT1  3145 TIP3 H1   HT     0.417000        1.0080           0
+    5240 WT1  3145 TIP3 H2   HT     0.417000        1.0080           0
+    5241 WT1  3150 TIP3 OH2  OT    -0.834000       15.9994           0
+    5242 WT1  3150 TIP3 H1   HT     0.417000        1.0080           0
+    5243 WT1  3150 TIP3 H2   HT     0.417000        1.0080           0
+    5244 WT1  3152 TIP3 OH2  OT    -0.834000       15.9994           0
+    5245 WT1  3152 TIP3 H1   HT     0.417000        1.0080           0
+    5246 WT1  3152 TIP3 H2   HT     0.417000        1.0080           0
+    5247 WT1  3153 TIP3 OH2  OT    -0.834000       15.9994           0
+    5248 WT1  3153 TIP3 H1   HT     0.417000        1.0080           0
+    5249 WT1  3153 TIP3 H2   HT     0.417000        1.0080           0
+    5250 WT1  3154 TIP3 OH2  OT    -0.834000       15.9994           0
+    5251 WT1  3154 TIP3 H1   HT     0.417000        1.0080           0
+    5252 WT1  3154 TIP3 H2   HT     0.417000        1.0080           0
+    5253 WT1  3157 TIP3 OH2  OT    -0.834000       15.9994           0
+    5254 WT1  3157 TIP3 H1   HT     0.417000        1.0080           0
+    5255 WT1  3157 TIP3 H2   HT     0.417000        1.0080           0
+    5256 WT1  3159 TIP3 OH2  OT    -0.834000       15.9994           0
+    5257 WT1  3159 TIP3 H1   HT     0.417000        1.0080           0
+    5258 WT1  3159 TIP3 H2   HT     0.417000        1.0080           0
+    5259 WT1  3160 TIP3 OH2  OT    -0.834000       15.9994           0
+    5260 WT1  3160 TIP3 H1   HT     0.417000        1.0080           0
+    5261 WT1  3160 TIP3 H2   HT     0.417000        1.0080           0
+    5262 WT1  3161 TIP3 OH2  OT    -0.834000       15.9994           0
+    5263 WT1  3161 TIP3 H1   HT     0.417000        1.0080           0
+    5264 WT1  3161 TIP3 H2   HT     0.417000        1.0080           0
+    5265 WT1  3164 TIP3 OH2  OT    -0.834000       15.9994           0
+    5266 WT1  3164 TIP3 H1   HT     0.417000        1.0080           0
+    5267 WT1  3164 TIP3 H2   HT     0.417000        1.0080           0
+    5268 WT1  3167 TIP3 OH2  OT    -0.834000       15.9994           0
+    5269 WT1  3167 TIP3 H1   HT     0.417000        1.0080           0
+    5270 WT1  3167 TIP3 H2   HT     0.417000        1.0080           0
+    5271 WT1  3172 TIP3 OH2  OT    -0.834000       15.9994           0
+    5272 WT1  3172 TIP3 H1   HT     0.417000        1.0080           0
+    5273 WT1  3172 TIP3 H2   HT     0.417000        1.0080           0
+    5274 WT1  3173 TIP3 OH2  OT    -0.834000       15.9994           0
+    5275 WT1  3173 TIP3 H1   HT     0.417000        1.0080           0
+    5276 WT1  3173 TIP3 H2   HT     0.417000        1.0080           0
+    5277 WT1  3174 TIP3 OH2  OT    -0.834000       15.9994           0
+    5278 WT1  3174 TIP3 H1   HT     0.417000        1.0080           0
+    5279 WT1  3174 TIP3 H2   HT     0.417000        1.0080           0
+    5280 WT1  3175 TIP3 OH2  OT    -0.834000       15.9994           0
+    5281 WT1  3175 TIP3 H1   HT     0.417000        1.0080           0
+    5282 WT1  3175 TIP3 H2   HT     0.417000        1.0080           0
+    5283 WT1  3176 TIP3 OH2  OT    -0.834000       15.9994           0
+    5284 WT1  3176 TIP3 H1   HT     0.417000        1.0080           0
+    5285 WT1  3176 TIP3 H2   HT     0.417000        1.0080           0
+    5286 WT1  3177 TIP3 OH2  OT    -0.834000       15.9994           0
+    5287 WT1  3177 TIP3 H1   HT     0.417000        1.0080           0
+    5288 WT1  3177 TIP3 H2   HT     0.417000        1.0080           0
+    5289 WT1  3178 TIP3 OH2  OT    -0.834000       15.9994           0
+    5290 WT1  3178 TIP3 H1   HT     0.417000        1.0080           0
+    5291 WT1  3178 TIP3 H2   HT     0.417000        1.0080           0
+    5292 WT1  3181 TIP3 OH2  OT    -0.834000       15.9994           0
+    5293 WT1  3181 TIP3 H1   HT     0.417000        1.0080           0
+    5294 WT1  3181 TIP3 H2   HT     0.417000        1.0080           0
+    5295 WT1  3182 TIP3 OH2  OT    -0.834000       15.9994           0
+    5296 WT1  3182 TIP3 H1   HT     0.417000        1.0080           0
+    5297 WT1  3182 TIP3 H2   HT     0.417000        1.0080           0
+    5298 WT1  3183 TIP3 OH2  OT    -0.834000       15.9994           0
+    5299 WT1  3183 TIP3 H1   HT     0.417000        1.0080           0
+    5300 WT1  3183 TIP3 H2   HT     0.417000        1.0080           0
+    5301 WT1  3184 TIP3 OH2  OT    -0.834000       15.9994           0
+    5302 WT1  3184 TIP3 H1   HT     0.417000        1.0080           0
+    5303 WT1  3184 TIP3 H2   HT     0.417000        1.0080           0
+    5304 WT1  3185 TIP3 OH2  OT    -0.834000       15.9994           0
+    5305 WT1  3185 TIP3 H1   HT     0.417000        1.0080           0
+    5306 WT1  3185 TIP3 H2   HT     0.417000        1.0080           0
+    5307 WT1  3187 TIP3 OH2  OT    -0.834000       15.9994           0
+    5308 WT1  3187 TIP3 H1   HT     0.417000        1.0080           0
+    5309 WT1  3187 TIP3 H2   HT     0.417000        1.0080           0
+    5310 WT1  3189 TIP3 OH2  OT    -0.834000       15.9994           0
+    5311 WT1  3189 TIP3 H1   HT     0.417000        1.0080           0
+    5312 WT1  3189 TIP3 H2   HT     0.417000        1.0080           0
+    5313 WT1  3192 TIP3 OH2  OT    -0.834000       15.9994           0
+    5314 WT1  3192 TIP3 H1   HT     0.417000        1.0080           0
+    5315 WT1  3192 TIP3 H2   HT     0.417000        1.0080           0
+    5316 WT1  3193 TIP3 OH2  OT    -0.834000       15.9994           0
+    5317 WT1  3193 TIP3 H1   HT     0.417000        1.0080           0
+    5318 WT1  3193 TIP3 H2   HT     0.417000        1.0080           0
+    5319 WT1  3196 TIP3 OH2  OT    -0.834000       15.9994           0
+    5320 WT1  3196 TIP3 H1   HT     0.417000        1.0080           0
+    5321 WT1  3196 TIP3 H2   HT     0.417000        1.0080           0
+    5322 WT1  3197 TIP3 OH2  OT    -0.834000       15.9994           0
+    5323 WT1  3197 TIP3 H1   HT     0.417000        1.0080           0
+    5324 WT1  3197 TIP3 H2   HT     0.417000        1.0080           0
+    5325 WT1  3198 TIP3 OH2  OT    -0.834000       15.9994           0
+    5326 WT1  3198 TIP3 H1   HT     0.417000        1.0080           0
+    5327 WT1  3198 TIP3 H2   HT     0.417000        1.0080           0
+    5328 WT1  3199 TIP3 OH2  OT    -0.834000       15.9994           0
+    5329 WT1  3199 TIP3 H1   HT     0.417000        1.0080           0
+    5330 WT1  3199 TIP3 H2   HT     0.417000        1.0080           0
+    5331 WT1  3200 TIP3 OH2  OT    -0.834000       15.9994           0
+    5332 WT1  3200 TIP3 H1   HT     0.417000        1.0080           0
+    5333 WT1  3200 TIP3 H2   HT     0.417000        1.0080           0
+    5334 WT1  3201 TIP3 OH2  OT    -0.834000       15.9994           0
+    5335 WT1  3201 TIP3 H1   HT     0.417000        1.0080           0
+    5336 WT1  3201 TIP3 H2   HT     0.417000        1.0080           0
+    5337 WT1  3202 TIP3 OH2  OT    -0.834000       15.9994           0
+    5338 WT1  3202 TIP3 H1   HT     0.417000        1.0080           0
+    5339 WT1  3202 TIP3 H2   HT     0.417000        1.0080           0
+    5340 WT1  3203 TIP3 OH2  OT    -0.834000       15.9994           0
+    5341 WT1  3203 TIP3 H1   HT     0.417000        1.0080           0
+    5342 WT1  3203 TIP3 H2   HT     0.417000        1.0080           0
+    5343 WT1  3204 TIP3 OH2  OT    -0.834000       15.9994           0
+    5344 WT1  3204 TIP3 H1   HT     0.417000        1.0080           0
+    5345 WT1  3204 TIP3 H2   HT     0.417000        1.0080           0
+    5346 WT1  3205 TIP3 OH2  OT    -0.834000       15.9994           0
+    5347 WT1  3205 TIP3 H1   HT     0.417000        1.0080           0
+    5348 WT1  3205 TIP3 H2   HT     0.417000        1.0080           0
+    5349 WT1  3207 TIP3 OH2  OT    -0.834000       15.9994           0
+    5350 WT1  3207 TIP3 H1   HT     0.417000        1.0080           0
+    5351 WT1  3207 TIP3 H2   HT     0.417000        1.0080           0
+    5352 WT1  3210 TIP3 OH2  OT    -0.834000       15.9994           0
+    5353 WT1  3210 TIP3 H1   HT     0.417000        1.0080           0
+    5354 WT1  3210 TIP3 H2   HT     0.417000        1.0080           0
+    5355 WT1  3214 TIP3 OH2  OT    -0.834000       15.9994           0
+    5356 WT1  3214 TIP3 H1   HT     0.417000        1.0080           0
+    5357 WT1  3214 TIP3 H2   HT     0.417000        1.0080           0
+    5358 WT1  3215 TIP3 OH2  OT    -0.834000       15.9994           0
+    5359 WT1  3215 TIP3 H1   HT     0.417000        1.0080           0
+    5360 WT1  3215 TIP3 H2   HT     0.417000        1.0080           0
+    5361 WT1  3218 TIP3 OH2  OT    -0.834000       15.9994           0
+    5362 WT1  3218 TIP3 H1   HT     0.417000        1.0080           0
+    5363 WT1  3218 TIP3 H2   HT     0.417000        1.0080           0
+    5364 WT1  3220 TIP3 OH2  OT    -0.834000       15.9994           0
+    5365 WT1  3220 TIP3 H1   HT     0.417000        1.0080           0
+    5366 WT1  3220 TIP3 H2   HT     0.417000        1.0080           0
+    5367 WT1  3221 TIP3 OH2  OT    -0.834000       15.9994           0
+    5368 WT1  3221 TIP3 H1   HT     0.417000        1.0080           0
+    5369 WT1  3221 TIP3 H2   HT     0.417000        1.0080           0
+    5370 WT1  3222 TIP3 OH2  OT    -0.834000       15.9994           0
+    5371 WT1  3222 TIP3 H1   HT     0.417000        1.0080           0
+    5372 WT1  3222 TIP3 H2   HT     0.417000        1.0080           0
+    5373 WT1  3223 TIP3 OH2  OT    -0.834000       15.9994           0
+    5374 WT1  3223 TIP3 H1   HT     0.417000        1.0080           0
+    5375 WT1  3223 TIP3 H2   HT     0.417000        1.0080           0
+    5376 WT1  3224 TIP3 OH2  OT    -0.834000       15.9994           0
+    5377 WT1  3224 TIP3 H1   HT     0.417000        1.0080           0
+    5378 WT1  3224 TIP3 H2   HT     0.417000        1.0080           0
+    5379 WT1  3225 TIP3 OH2  OT    -0.834000       15.9994           0
+    5380 WT1  3225 TIP3 H1   HT     0.417000        1.0080           0
+    5381 WT1  3225 TIP3 H2   HT     0.417000        1.0080           0
+    5382 WT1  3226 TIP3 OH2  OT    -0.834000       15.9994           0
+    5383 WT1  3226 TIP3 H1   HT     0.417000        1.0080           0
+    5384 WT1  3226 TIP3 H2   HT     0.417000        1.0080           0
+    5385 WT1  3227 TIP3 OH2  OT    -0.834000       15.9994           0
+    5386 WT1  3227 TIP3 H1   HT     0.417000        1.0080           0
+    5387 WT1  3227 TIP3 H2   HT     0.417000        1.0080           0
+    5388 WT1  3228 TIP3 OH2  OT    -0.834000       15.9994           0
+    5389 WT1  3228 TIP3 H1   HT     0.417000        1.0080           0
+    5390 WT1  3228 TIP3 H2   HT     0.417000        1.0080           0
+    5391 WT1  3229 TIP3 OH2  OT    -0.834000       15.9994           0
+    5392 WT1  3229 TIP3 H1   HT     0.417000        1.0080           0
+    5393 WT1  3229 TIP3 H2   HT     0.417000        1.0080           0
+    5394 WT1  3233 TIP3 OH2  OT    -0.834000       15.9994           0
+    5395 WT1  3233 TIP3 H1   HT     0.417000        1.0080           0
+    5396 WT1  3233 TIP3 H2   HT     0.417000        1.0080           0
+    5397 WT1  3234 TIP3 OH2  OT    -0.834000       15.9994           0
+    5398 WT1  3234 TIP3 H1   HT     0.417000        1.0080           0
+    5399 WT1  3234 TIP3 H2   HT     0.417000        1.0080           0
+    5400 WT1  3236 TIP3 OH2  OT    -0.834000       15.9994           0
+    5401 WT1  3236 TIP3 H1   HT     0.417000        1.0080           0
+    5402 WT1  3236 TIP3 H2   HT     0.417000        1.0080           0
+    5403 WT1  3237 TIP3 OH2  OT    -0.834000       15.9994           0
+    5404 WT1  3237 TIP3 H1   HT     0.417000        1.0080           0
+    5405 WT1  3237 TIP3 H2   HT     0.417000        1.0080           0
+    5406 WT1  3238 TIP3 OH2  OT    -0.834000       15.9994           0
+    5407 WT1  3238 TIP3 H1   HT     0.417000        1.0080           0
+    5408 WT1  3238 TIP3 H2   HT     0.417000        1.0080           0
+    5409 WT1  3239 TIP3 OH2  OT    -0.834000       15.9994           0
+    5410 WT1  3239 TIP3 H1   HT     0.417000        1.0080           0
+    5411 WT1  3239 TIP3 H2   HT     0.417000        1.0080           0
+    5412 WT1  3240 TIP3 OH2  OT    -0.834000       15.9994           0
+    5413 WT1  3240 TIP3 H1   HT     0.417000        1.0080           0
+    5414 WT1  3240 TIP3 H2   HT     0.417000        1.0080           0
+    5415 WT1  3241 TIP3 OH2  OT    -0.834000       15.9994           0
+    5416 WT1  3241 TIP3 H1   HT     0.417000        1.0080           0
+    5417 WT1  3241 TIP3 H2   HT     0.417000        1.0080           0
+    5418 WT1  3242 TIP3 OH2  OT    -0.834000       15.9994           0
+    5419 WT1  3242 TIP3 H1   HT     0.417000        1.0080           0
+    5420 WT1  3242 TIP3 H2   HT     0.417000        1.0080           0
+    5421 WT1  3243 TIP3 OH2  OT    -0.834000       15.9994           0
+    5422 WT1  3243 TIP3 H1   HT     0.417000        1.0080           0
+    5423 WT1  3243 TIP3 H2   HT     0.417000        1.0080           0
+    5424 WT1  3244 TIP3 OH2  OT    -0.834000       15.9994           0
+    5425 WT1  3244 TIP3 H1   HT     0.417000        1.0080           0
+    5426 WT1  3244 TIP3 H2   HT     0.417000        1.0080           0
+    5427 WT1  3245 TIP3 OH2  OT    -0.834000       15.9994           0
+    5428 WT1  3245 TIP3 H1   HT     0.417000        1.0080           0
+    5429 WT1  3245 TIP3 H2   HT     0.417000        1.0080           0
+    5430 WT1  3246 TIP3 OH2  OT    -0.834000       15.9994           0
+    5431 WT1  3246 TIP3 H1   HT     0.417000        1.0080           0
+    5432 WT1  3246 TIP3 H2   HT     0.417000        1.0080           0
+    5433 WT1  3249 TIP3 OH2  OT    -0.834000       15.9994           0
+    5434 WT1  3249 TIP3 H1   HT     0.417000        1.0080           0
+    5435 WT1  3249 TIP3 H2   HT     0.417000        1.0080           0
+    5436 WT1  3257 TIP3 OH2  OT    -0.834000       15.9994           0
+    5437 WT1  3257 TIP3 H1   HT     0.417000        1.0080           0
+    5438 WT1  3257 TIP3 H2   HT     0.417000        1.0080           0
+    5439 WT1  3258 TIP3 OH2  OT    -0.834000       15.9994           0
+    5440 WT1  3258 TIP3 H1   HT     0.417000        1.0080           0
+    5441 WT1  3258 TIP3 H2   HT     0.417000        1.0080           0
+    5442 WT1  3262 TIP3 OH2  OT    -0.834000       15.9994           0
+    5443 WT1  3262 TIP3 H1   HT     0.417000        1.0080           0
+    5444 WT1  3262 TIP3 H2   HT     0.417000        1.0080           0
+    5445 WT1  3263 TIP3 OH2  OT    -0.834000       15.9994           0
+    5446 WT1  3263 TIP3 H1   HT     0.417000        1.0080           0
+    5447 WT1  3263 TIP3 H2   HT     0.417000        1.0080           0
+    5448 WT1  3264 TIP3 OH2  OT    -0.834000       15.9994           0
+    5449 WT1  3264 TIP3 H1   HT     0.417000        1.0080           0
+    5450 WT1  3264 TIP3 H2   HT     0.417000        1.0080           0
+    5451 WT1  3266 TIP3 OH2  OT    -0.834000       15.9994           0
+    5452 WT1  3266 TIP3 H1   HT     0.417000        1.0080           0
+    5453 WT1  3266 TIP3 H2   HT     0.417000        1.0080           0
+    5454 WT1  3267 TIP3 OH2  OT    -0.834000       15.9994           0
+    5455 WT1  3267 TIP3 H1   HT     0.417000        1.0080           0
+    5456 WT1  3267 TIP3 H2   HT     0.417000        1.0080           0
+    5457 WT1  3269 TIP3 OH2  OT    -0.834000       15.9994           0
+    5458 WT1  3269 TIP3 H1   HT     0.417000        1.0080           0
+    5459 WT1  3269 TIP3 H2   HT     0.417000        1.0080           0
+    5460 WT1  3270 TIP3 OH2  OT    -0.834000       15.9994           0
+    5461 WT1  3270 TIP3 H1   HT     0.417000        1.0080           0
+    5462 WT1  3270 TIP3 H2   HT     0.417000        1.0080           0
+    5463 WT1  3271 TIP3 OH2  OT    -0.834000       15.9994           0
+    5464 WT1  3271 TIP3 H1   HT     0.417000        1.0080           0
+    5465 WT1  3271 TIP3 H2   HT     0.417000        1.0080           0
+    5466 WT1  3272 TIP3 OH2  OT    -0.834000       15.9994           0
+    5467 WT1  3272 TIP3 H1   HT     0.417000        1.0080           0
+    5468 WT1  3272 TIP3 H2   HT     0.417000        1.0080           0
+    5469 WT1  3274 TIP3 OH2  OT    -0.834000       15.9994           0
+    5470 WT1  3274 TIP3 H1   HT     0.417000        1.0080           0
+    5471 WT1  3274 TIP3 H2   HT     0.417000        1.0080           0
+    5472 WT1  3276 TIP3 OH2  OT    -0.834000       15.9994           0
+    5473 WT1  3276 TIP3 H1   HT     0.417000        1.0080           0
+    5474 WT1  3276 TIP3 H2   HT     0.417000        1.0080           0
+    5475 WT1  3277 TIP3 OH2  OT    -0.834000       15.9994           0
+    5476 WT1  3277 TIP3 H1   HT     0.417000        1.0080           0
+    5477 WT1  3277 TIP3 H2   HT     0.417000        1.0080           0
+    5478 WT1  3278 TIP3 OH2  OT    -0.834000       15.9994           0
+    5479 WT1  3278 TIP3 H1   HT     0.417000        1.0080           0
+    5480 WT1  3278 TIP3 H2   HT     0.417000        1.0080           0
+    5481 WT1  3279 TIP3 OH2  OT    -0.834000       15.9994           0
+    5482 WT1  3279 TIP3 H1   HT     0.417000        1.0080           0
+    5483 WT1  3279 TIP3 H2   HT     0.417000        1.0080           0
+    5484 WT1  3280 TIP3 OH2  OT    -0.834000       15.9994           0
+    5485 WT1  3280 TIP3 H1   HT     0.417000        1.0080           0
+    5486 WT1  3280 TIP3 H2   HT     0.417000        1.0080           0
+    5487 WT1  3282 TIP3 OH2  OT    -0.834000       15.9994           0
+    5488 WT1  3282 TIP3 H1   HT     0.417000        1.0080           0
+    5489 WT1  3282 TIP3 H2   HT     0.417000        1.0080           0
+    5490 WT1  3283 TIP3 OH2  OT    -0.834000       15.9994           0
+    5491 WT1  3283 TIP3 H1   HT     0.417000        1.0080           0
+    5492 WT1  3283 TIP3 H2   HT     0.417000        1.0080           0
+    5493 WT1  3285 TIP3 OH2  OT    -0.834000       15.9994           0
+    5494 WT1  3285 TIP3 H1   HT     0.417000        1.0080           0
+    5495 WT1  3285 TIP3 H2   HT     0.417000        1.0080           0
+    5496 WT1  3286 TIP3 OH2  OT    -0.834000       15.9994           0
+    5497 WT1  3286 TIP3 H1   HT     0.417000        1.0080           0
+    5498 WT1  3286 TIP3 H2   HT     0.417000        1.0080           0
+    5499 WT1  3287 TIP3 OH2  OT    -0.834000       15.9994           0
+    5500 WT1  3287 TIP3 H1   HT     0.417000        1.0080           0
+    5501 WT1  3287 TIP3 H2   HT     0.417000        1.0080           0
+    5502 WT1  3288 TIP3 OH2  OT    -0.834000       15.9994           0
+    5503 WT1  3288 TIP3 H1   HT     0.417000        1.0080           0
+    5504 WT1  3288 TIP3 H2   HT     0.417000        1.0080           0
+    5505 WT1  3289 TIP3 OH2  OT    -0.834000       15.9994           0
+    5506 WT1  3289 TIP3 H1   HT     0.417000        1.0080           0
+    5507 WT1  3289 TIP3 H2   HT     0.417000        1.0080           0
+    5508 WT1  3291 TIP3 OH2  OT    -0.834000       15.9994           0
+    5509 WT1  3291 TIP3 H1   HT     0.417000        1.0080           0
+    5510 WT1  3291 TIP3 H2   HT     0.417000        1.0080           0
+    5511 WT1  3293 TIP3 OH2  OT    -0.834000       15.9994           0
+    5512 WT1  3293 TIP3 H1   HT     0.417000        1.0080           0
+    5513 WT1  3293 TIP3 H2   HT     0.417000        1.0080           0
+    5514 WT1  3296 TIP3 OH2  OT    -0.834000       15.9994           0
+    5515 WT1  3296 TIP3 H1   HT     0.417000        1.0080           0
+    5516 WT1  3296 TIP3 H2   HT     0.417000        1.0080           0
+    5517 WT1  3298 TIP3 OH2  OT    -0.834000       15.9994           0
+    5518 WT1  3298 TIP3 H1   HT     0.417000        1.0080           0
+    5519 WT1  3298 TIP3 H2   HT     0.417000        1.0080           0
+    5520 WT1  3301 TIP3 OH2  OT    -0.834000       15.9994           0
+    5521 WT1  3301 TIP3 H1   HT     0.417000        1.0080           0
+    5522 WT1  3301 TIP3 H2   HT     0.417000        1.0080           0
+    5523 WT1  3302 TIP3 OH2  OT    -0.834000       15.9994           0
+    5524 WT1  3302 TIP3 H1   HT     0.417000        1.0080           0
+    5525 WT1  3302 TIP3 H2   HT     0.417000        1.0080           0
+    5526 WT1  3303 TIP3 OH2  OT    -0.834000       15.9994           0
+    5527 WT1  3303 TIP3 H1   HT     0.417000        1.0080           0
+    5528 WT1  3303 TIP3 H2   HT     0.417000        1.0080           0
+    5529 WT1  3304 TIP3 OH2  OT    -0.834000       15.9994           0
+    5530 WT1  3304 TIP3 H1   HT     0.417000        1.0080           0
+    5531 WT1  3304 TIP3 H2   HT     0.417000        1.0080           0
+    5532 WT1  3307 TIP3 OH2  OT    -0.834000       15.9994           0
+    5533 WT1  3307 TIP3 H1   HT     0.417000        1.0080           0
+    5534 WT1  3307 TIP3 H2   HT     0.417000        1.0080           0
+    5535 WT1  3308 TIP3 OH2  OT    -0.834000       15.9994           0
+    5536 WT1  3308 TIP3 H1   HT     0.417000        1.0080           0
+    5537 WT1  3308 TIP3 H2   HT     0.417000        1.0080           0
+    5538 WT1  3310 TIP3 OH2  OT    -0.834000       15.9994           0
+    5539 WT1  3310 TIP3 H1   HT     0.417000        1.0080           0
+    5540 WT1  3310 TIP3 H2   HT     0.417000        1.0080           0
+    5541 WT1  3311 TIP3 OH2  OT    -0.834000       15.9994           0
+    5542 WT1  3311 TIP3 H1   HT     0.417000        1.0080           0
+    5543 WT1  3311 TIP3 H2   HT     0.417000        1.0080           0
+    5544 WT1  3312 TIP3 OH2  OT    -0.834000       15.9994           0
+    5545 WT1  3312 TIP3 H1   HT     0.417000        1.0080           0
+    5546 WT1  3312 TIP3 H2   HT     0.417000        1.0080           0
+    5547 WT1  3317 TIP3 OH2  OT    -0.834000       15.9994           0
+    5548 WT1  3317 TIP3 H1   HT     0.417000        1.0080           0
+    5549 WT1  3317 TIP3 H2   HT     0.417000        1.0080           0
+    5550 WT1  3319 TIP3 OH2  OT    -0.834000       15.9994           0
+    5551 WT1  3319 TIP3 H1   HT     0.417000        1.0080           0
+    5552 WT1  3319 TIP3 H2   HT     0.417000        1.0080           0
+    5553 WT1  3320 TIP3 OH2  OT    -0.834000       15.9994           0
+    5554 WT1  3320 TIP3 H1   HT     0.417000        1.0080           0
+    5555 WT1  3320 TIP3 H2   HT     0.417000        1.0080           0
+    5556 WT1  3322 TIP3 OH2  OT    -0.834000       15.9994           0
+    5557 WT1  3322 TIP3 H1   HT     0.417000        1.0080           0
+    5558 WT1  3322 TIP3 H2   HT     0.417000        1.0080           0
+    5559 WT1  3323 TIP3 OH2  OT    -0.834000       15.9994           0
+    5560 WT1  3323 TIP3 H1   HT     0.417000        1.0080           0
+    5561 WT1  3323 TIP3 H2   HT     0.417000        1.0080           0
+    5562 WT1  3325 TIP3 OH2  OT    -0.834000       15.9994           0
+    5563 WT1  3325 TIP3 H1   HT     0.417000        1.0080           0
+    5564 WT1  3325 TIP3 H2   HT     0.417000        1.0080           0
+    5565 WT1  3327 TIP3 OH2  OT    -0.834000       15.9994           0
+    5566 WT1  3327 TIP3 H1   HT     0.417000        1.0080           0
+    5567 WT1  3327 TIP3 H2   HT     0.417000        1.0080           0
+    5568 WT1  3328 TIP3 OH2  OT    -0.834000       15.9994           0
+    5569 WT1  3328 TIP3 H1   HT     0.417000        1.0080           0
+    5570 WT1  3328 TIP3 H2   HT     0.417000        1.0080           0
+    5571 WT1  3329 TIP3 OH2  OT    -0.834000       15.9994           0
+    5572 WT1  3329 TIP3 H1   HT     0.417000        1.0080           0
+    5573 WT1  3329 TIP3 H2   HT     0.417000        1.0080           0
+    5574 WT1  3330 TIP3 OH2  OT    -0.834000       15.9994           0
+    5575 WT1  3330 TIP3 H1   HT     0.417000        1.0080           0
+    5576 WT1  3330 TIP3 H2   HT     0.417000        1.0080           0
+    5577 WT1  3335 TIP3 OH2  OT    -0.834000       15.9994           0
+    5578 WT1  3335 TIP3 H1   HT     0.417000        1.0080           0
+    5579 WT1  3335 TIP3 H2   HT     0.417000        1.0080           0
+    5580 WT1  3337 TIP3 OH2  OT    -0.834000       15.9994           0
+    5581 WT1  3337 TIP3 H1   HT     0.417000        1.0080           0
+    5582 WT1  3337 TIP3 H2   HT     0.417000        1.0080           0
+    5583 WT1  3341 TIP3 OH2  OT    -0.834000       15.9994           0
+    5584 WT1  3341 TIP3 H1   HT     0.417000        1.0080           0
+    5585 WT1  3341 TIP3 H2   HT     0.417000        1.0080           0
+    5586 WT1  3342 TIP3 OH2  OT    -0.834000       15.9994           0
+    5587 WT1  3342 TIP3 H1   HT     0.417000        1.0080           0
+    5588 WT1  3342 TIP3 H2   HT     0.417000        1.0080           0
+    5589 WT1  3344 TIP3 OH2  OT    -0.834000       15.9994           0
+    5590 WT1  3344 TIP3 H1   HT     0.417000        1.0080           0
+    5591 WT1  3344 TIP3 H2   HT     0.417000        1.0080           0
+    5592 WT1  3345 TIP3 OH2  OT    -0.834000       15.9994           0
+    5593 WT1  3345 TIP3 H1   HT     0.417000        1.0080           0
+    5594 WT1  3345 TIP3 H2   HT     0.417000        1.0080           0
+    5595 WT1  3346 TIP3 OH2  OT    -0.834000       15.9994           0
+    5596 WT1  3346 TIP3 H1   HT     0.417000        1.0080           0
+    5597 WT1  3346 TIP3 H2   HT     0.417000        1.0080           0
+    5598 WT1  3348 TIP3 OH2  OT    -0.834000       15.9994           0
+    5599 WT1  3348 TIP3 H1   HT     0.417000        1.0080           0
+    5600 WT1  3348 TIP3 H2   HT     0.417000        1.0080           0
+    5601 WT1  3351 TIP3 OH2  OT    -0.834000       15.9994           0
+    5602 WT1  3351 TIP3 H1   HT     0.417000        1.0080           0
+    5603 WT1  3351 TIP3 H2   HT     0.417000        1.0080           0
+    5604 WT1  3353 TIP3 OH2  OT    -0.834000       15.9994           0
+    5605 WT1  3353 TIP3 H1   HT     0.417000        1.0080           0
+    5606 WT1  3353 TIP3 H2   HT     0.417000        1.0080           0
+    5607 WT1  3354 TIP3 OH2  OT    -0.834000       15.9994           0
+    5608 WT1  3354 TIP3 H1   HT     0.417000        1.0080           0
+    5609 WT1  3354 TIP3 H2   HT     0.417000        1.0080           0
+    5610 WT1  3355 TIP3 OH2  OT    -0.834000       15.9994           0
+    5611 WT1  3355 TIP3 H1   HT     0.417000        1.0080           0
+    5612 WT1  3355 TIP3 H2   HT     0.417000        1.0080           0
+    5613 WT1  3360 TIP3 OH2  OT    -0.834000       15.9994           0
+    5614 WT1  3360 TIP3 H1   HT     0.417000        1.0080           0
+    5615 WT1  3360 TIP3 H2   HT     0.417000        1.0080           0
+    5616 WT1  3361 TIP3 OH2  OT    -0.834000       15.9994           0
+    5617 WT1  3361 TIP3 H1   HT     0.417000        1.0080           0
+    5618 WT1  3361 TIP3 H2   HT     0.417000        1.0080           0
+    5619 WT1  3362 TIP3 OH2  OT    -0.834000       15.9994           0
+    5620 WT1  3362 TIP3 H1   HT     0.417000        1.0080           0
+    5621 WT1  3362 TIP3 H2   HT     0.417000        1.0080           0
+    5622 WT1  3363 TIP3 OH2  OT    -0.834000       15.9994           0
+    5623 WT1  3363 TIP3 H1   HT     0.417000        1.0080           0
+    5624 WT1  3363 TIP3 H2   HT     0.417000        1.0080           0
+    5625 WT1  3364 TIP3 OH2  OT    -0.834000       15.9994           0
+    5626 WT1  3364 TIP3 H1   HT     0.417000        1.0080           0
+    5627 WT1  3364 TIP3 H2   HT     0.417000        1.0080           0
+    5628 WT1  3366 TIP3 OH2  OT    -0.834000       15.9994           0
+    5629 WT1  3366 TIP3 H1   HT     0.417000        1.0080           0
+    5630 WT1  3366 TIP3 H2   HT     0.417000        1.0080           0
+    5631 WT1  3368 TIP3 OH2  OT    -0.834000       15.9994           0
+    5632 WT1  3368 TIP3 H1   HT     0.417000        1.0080           0
+    5633 WT1  3368 TIP3 H2   HT     0.417000        1.0080           0
+    5634 WT1  3369 TIP3 OH2  OT    -0.834000       15.9994           0
+    5635 WT1  3369 TIP3 H1   HT     0.417000        1.0080           0
+    5636 WT1  3369 TIP3 H2   HT     0.417000        1.0080           0
+    5637 WT1  3370 TIP3 OH2  OT    -0.834000       15.9994           0
+    5638 WT1  3370 TIP3 H1   HT     0.417000        1.0080           0
+    5639 WT1  3370 TIP3 H2   HT     0.417000        1.0080           0
+    5640 WT1  3372 TIP3 OH2  OT    -0.834000       15.9994           0
+    5641 WT1  3372 TIP3 H1   HT     0.417000        1.0080           0
+    5642 WT1  3372 TIP3 H2   HT     0.417000        1.0080           0
+    5643 WT1  3373 TIP3 OH2  OT    -0.834000       15.9994           0
+    5644 WT1  3373 TIP3 H1   HT     0.417000        1.0080           0
+    5645 WT1  3373 TIP3 H2   HT     0.417000        1.0080           0
+    5646 WT1  3375 TIP3 OH2  OT    -0.834000       15.9994           0
+    5647 WT1  3375 TIP3 H1   HT     0.417000        1.0080           0
+    5648 WT1  3375 TIP3 H2   HT     0.417000        1.0080           0
+    5649 WT1  3377 TIP3 OH2  OT    -0.834000       15.9994           0
+    5650 WT1  3377 TIP3 H1   HT     0.417000        1.0080           0
+    5651 WT1  3377 TIP3 H2   HT     0.417000        1.0080           0
+    5652 WT1  3381 TIP3 OH2  OT    -0.834000       15.9994           0
+    5653 WT1  3381 TIP3 H1   HT     0.417000        1.0080           0
+    5654 WT1  3381 TIP3 H2   HT     0.417000        1.0080           0
+    5655 WT1  3382 TIP3 OH2  OT    -0.834000       15.9994           0
+    5656 WT1  3382 TIP3 H1   HT     0.417000        1.0080           0
+    5657 WT1  3382 TIP3 H2   HT     0.417000        1.0080           0
+    5658 WT1  3383 TIP3 OH2  OT    -0.834000       15.9994           0
+    5659 WT1  3383 TIP3 H1   HT     0.417000        1.0080           0
+    5660 WT1  3383 TIP3 H2   HT     0.417000        1.0080           0
+    5661 WT1  3384 TIP3 OH2  OT    -0.834000       15.9994           0
+    5662 WT1  3384 TIP3 H1   HT     0.417000        1.0080           0
+    5663 WT1  3384 TIP3 H2   HT     0.417000        1.0080           0
+    5664 WT1  3386 TIP3 OH2  OT    -0.834000       15.9994           0
+    5665 WT1  3386 TIP3 H1   HT     0.417000        1.0080           0
+    5666 WT1  3386 TIP3 H2   HT     0.417000        1.0080           0
+    5667 WT1  3388 TIP3 OH2  OT    -0.834000       15.9994           0
+    5668 WT1  3388 TIP3 H1   HT     0.417000        1.0080           0
+    5669 WT1  3388 TIP3 H2   HT     0.417000        1.0080           0
+    5670 WT1  3389 TIP3 OH2  OT    -0.834000       15.9994           0
+    5671 WT1  3389 TIP3 H1   HT     0.417000        1.0080           0
+    5672 WT1  3389 TIP3 H2   HT     0.417000        1.0080           0
+    5673 WT1  3391 TIP3 OH2  OT    -0.834000       15.9994           0
+    5674 WT1  3391 TIP3 H1   HT     0.417000        1.0080           0
+    5675 WT1  3391 TIP3 H2   HT     0.417000        1.0080           0
+    5676 WT1  3392 TIP3 OH2  OT    -0.834000       15.9994           0
+    5677 WT1  3392 TIP3 H1   HT     0.417000        1.0080           0
+    5678 WT1  3392 TIP3 H2   HT     0.417000        1.0080           0
+    5679 WT1  3393 TIP3 OH2  OT    -0.834000       15.9994           0
+    5680 WT1  3393 TIP3 H1   HT     0.417000        1.0080           0
+    5681 WT1  3393 TIP3 H2   HT     0.417000        1.0080           0
+    5682 WT1  3396 TIP3 OH2  OT    -0.834000       15.9994           0
+    5683 WT1  3396 TIP3 H1   HT     0.417000        1.0080           0
+    5684 WT1  3396 TIP3 H2   HT     0.417000        1.0080           0
+    5685 WT1  3397 TIP3 OH2  OT    -0.834000       15.9994           0
+    5686 WT1  3397 TIP3 H1   HT     0.417000        1.0080           0
+    5687 WT1  3397 TIP3 H2   HT     0.417000        1.0080           0
+    5688 WT1  3401 TIP3 OH2  OT    -0.834000       15.9994           0
+    5689 WT1  3401 TIP3 H1   HT     0.417000        1.0080           0
+    5690 WT1  3401 TIP3 H2   HT     0.417000        1.0080           0
+    5691 WT1  3402 TIP3 OH2  OT    -0.834000       15.9994           0
+    5692 WT1  3402 TIP3 H1   HT     0.417000        1.0080           0
+    5693 WT1  3402 TIP3 H2   HT     0.417000        1.0080           0
+    5694 WT1  3404 TIP3 OH2  OT    -0.834000       15.9994           0
+    5695 WT1  3404 TIP3 H1   HT     0.417000        1.0080           0
+    5696 WT1  3404 TIP3 H2   HT     0.417000        1.0080           0
+    5697 WT1  3405 TIP3 OH2  OT    -0.834000       15.9994           0
+    5698 WT1  3405 TIP3 H1   HT     0.417000        1.0080           0
+    5699 WT1  3405 TIP3 H2   HT     0.417000        1.0080           0
+    5700 WT1  3406 TIP3 OH2  OT    -0.834000       15.9994           0
+    5701 WT1  3406 TIP3 H1   HT     0.417000        1.0080           0
+    5702 WT1  3406 TIP3 H2   HT     0.417000        1.0080           0
+    5703 WT1  3407 TIP3 OH2  OT    -0.834000       15.9994           0
+    5704 WT1  3407 TIP3 H1   HT     0.417000        1.0080           0
+    5705 WT1  3407 TIP3 H2   HT     0.417000        1.0080           0
+    5706 WT1  3408 TIP3 OH2  OT    -0.834000       15.9994           0
+    5707 WT1  3408 TIP3 H1   HT     0.417000        1.0080           0
+    5708 WT1  3408 TIP3 H2   HT     0.417000        1.0080           0
+    5709 WT1  3409 TIP3 OH2  OT    -0.834000       15.9994           0
+    5710 WT1  3409 TIP3 H1   HT     0.417000        1.0080           0
+    5711 WT1  3409 TIP3 H2   HT     0.417000        1.0080           0
+    5712 WT1  3410 TIP3 OH2  OT    -0.834000       15.9994           0
+    5713 WT1  3410 TIP3 H1   HT     0.417000        1.0080           0
+    5714 WT1  3410 TIP3 H2   HT     0.417000        1.0080           0
+    5715 WT1  3411 TIP3 OH2  OT    -0.834000       15.9994           0
+    5716 WT1  3411 TIP3 H1   HT     0.417000        1.0080           0
+    5717 WT1  3411 TIP3 H2   HT     0.417000        1.0080           0
+    5718 WT1  3412 TIP3 OH2  OT    -0.834000       15.9994           0
+    5719 WT1  3412 TIP3 H1   HT     0.417000        1.0080           0
+    5720 WT1  3412 TIP3 H2   HT     0.417000        1.0080           0
+    5721 WT1  3413 TIP3 OH2  OT    -0.834000       15.9994           0
+    5722 WT1  3413 TIP3 H1   HT     0.417000        1.0080           0
+    5723 WT1  3413 TIP3 H2   HT     0.417000        1.0080           0
+    5724 WT1  3414 TIP3 OH2  OT    -0.834000       15.9994           0
+    5725 WT1  3414 TIP3 H1   HT     0.417000        1.0080           0
+    5726 WT1  3414 TIP3 H2   HT     0.417000        1.0080           0
+    5727 WT1  3415 TIP3 OH2  OT    -0.834000       15.9994           0
+    5728 WT1  3415 TIP3 H1   HT     0.417000        1.0080           0
+    5729 WT1  3415 TIP3 H2   HT     0.417000        1.0080           0
+    5730 WT1  3417 TIP3 OH2  OT    -0.834000       15.9994           0
+    5731 WT1  3417 TIP3 H1   HT     0.417000        1.0080           0
+    5732 WT1  3417 TIP3 H2   HT     0.417000        1.0080           0
+    5733 WT1  3418 TIP3 OH2  OT    -0.834000       15.9994           0
+    5734 WT1  3418 TIP3 H1   HT     0.417000        1.0080           0
+    5735 WT1  3418 TIP3 H2   HT     0.417000        1.0080           0
+    5736 WT1  3424 TIP3 OH2  OT    -0.834000       15.9994           0
+    5737 WT1  3424 TIP3 H1   HT     0.417000        1.0080           0
+    5738 WT1  3424 TIP3 H2   HT     0.417000        1.0080           0
+    5739 WT1  3426 TIP3 OH2  OT    -0.834000       15.9994           0
+    5740 WT1  3426 TIP3 H1   HT     0.417000        1.0080           0
+    5741 WT1  3426 TIP3 H2   HT     0.417000        1.0080           0
+    5742 WT1  3427 TIP3 OH2  OT    -0.834000       15.9994           0
+    5743 WT1  3427 TIP3 H1   HT     0.417000        1.0080           0
+    5744 WT1  3427 TIP3 H2   HT     0.417000        1.0080           0
+    5745 WT1  3428 TIP3 OH2  OT    -0.834000       15.9994           0
+    5746 WT1  3428 TIP3 H1   HT     0.417000        1.0080           0
+    5747 WT1  3428 TIP3 H2   HT     0.417000        1.0080           0
+    5748 WT1  3429 TIP3 OH2  OT    -0.834000       15.9994           0
+    5749 WT1  3429 TIP3 H1   HT     0.417000        1.0080           0
+    5750 WT1  3429 TIP3 H2   HT     0.417000        1.0080           0
+    5751 WT1  3431 TIP3 OH2  OT    -0.834000       15.9994           0
+    5752 WT1  3431 TIP3 H1   HT     0.417000        1.0080           0
+    5753 WT1  3431 TIP3 H2   HT     0.417000        1.0080           0
+    5754 WT1  3432 TIP3 OH2  OT    -0.834000       15.9994           0
+    5755 WT1  3432 TIP3 H1   HT     0.417000        1.0080           0
+    5756 WT1  3432 TIP3 H2   HT     0.417000        1.0080           0
+    5757 WT1  3433 TIP3 OH2  OT    -0.834000       15.9994           0
+    5758 WT1  3433 TIP3 H1   HT     0.417000        1.0080           0
+    5759 WT1  3433 TIP3 H2   HT     0.417000        1.0080           0
+    5760 WT1  3434 TIP3 OH2  OT    -0.834000       15.9994           0
+    5761 WT1  3434 TIP3 H1   HT     0.417000        1.0080           0
+    5762 WT1  3434 TIP3 H2   HT     0.417000        1.0080           0
+    5763 WT1  3435 TIP3 OH2  OT    -0.834000       15.9994           0
+    5764 WT1  3435 TIP3 H1   HT     0.417000        1.0080           0
+    5765 WT1  3435 TIP3 H2   HT     0.417000        1.0080           0
+    5766 WT1  3437 TIP3 OH2  OT    -0.834000       15.9994           0
+    5767 WT1  3437 TIP3 H1   HT     0.417000        1.0080           0
+    5768 WT1  3437 TIP3 H2   HT     0.417000        1.0080           0
+    5769 WT1  3439 TIP3 OH2  OT    -0.834000       15.9994           0
+    5770 WT1  3439 TIP3 H1   HT     0.417000        1.0080           0
+    5771 WT1  3439 TIP3 H2   HT     0.417000        1.0080           0
+    5772 WT1  3442 TIP3 OH2  OT    -0.834000       15.9994           0
+    5773 WT1  3442 TIP3 H1   HT     0.417000        1.0080           0
+    5774 WT1  3442 TIP3 H2   HT     0.417000        1.0080           0
+    5775 WT1  3444 TIP3 OH2  OT    -0.834000       15.9994           0
+    5776 WT1  3444 TIP3 H1   HT     0.417000        1.0080           0
+    5777 WT1  3444 TIP3 H2   HT     0.417000        1.0080           0
+    5778 WT1  3445 TIP3 OH2  OT    -0.834000       15.9994           0
+    5779 WT1  3445 TIP3 H1   HT     0.417000        1.0080           0
+    5780 WT1  3445 TIP3 H2   HT     0.417000        1.0080           0
+    5781 WT1  3446 TIP3 OH2  OT    -0.834000       15.9994           0
+    5782 WT1  3446 TIP3 H1   HT     0.417000        1.0080           0
+    5783 WT1  3446 TIP3 H2   HT     0.417000        1.0080           0
+    5784 WT1  3447 TIP3 OH2  OT    -0.834000       15.9994           0
+    5785 WT1  3447 TIP3 H1   HT     0.417000        1.0080           0
+    5786 WT1  3447 TIP3 H2   HT     0.417000        1.0080           0
+    5787 WT1  3448 TIP3 OH2  OT    -0.834000       15.9994           0
+    5788 WT1  3448 TIP3 H1   HT     0.417000        1.0080           0
+    5789 WT1  3448 TIP3 H2   HT     0.417000        1.0080           0
+    5790 WT1  3449 TIP3 OH2  OT    -0.834000       15.9994           0
+    5791 WT1  3449 TIP3 H1   HT     0.417000        1.0080           0
+    5792 WT1  3449 TIP3 H2   HT     0.417000        1.0080           0
+    5793 WT1  3450 TIP3 OH2  OT    -0.834000       15.9994           0
+    5794 WT1  3450 TIP3 H1   HT     0.417000        1.0080           0
+    5795 WT1  3450 TIP3 H2   HT     0.417000        1.0080           0
+    5796 WT1  3451 TIP3 OH2  OT    -0.834000       15.9994           0
+    5797 WT1  3451 TIP3 H1   HT     0.417000        1.0080           0
+    5798 WT1  3451 TIP3 H2   HT     0.417000        1.0080           0
+    5799 WT1  3452 TIP3 OH2  OT    -0.834000       15.9994           0
+    5800 WT1  3452 TIP3 H1   HT     0.417000        1.0080           0
+    5801 WT1  3452 TIP3 H2   HT     0.417000        1.0080           0
+    5802 WT1  3453 TIP3 OH2  OT    -0.834000       15.9994           0
+    5803 WT1  3453 TIP3 H1   HT     0.417000        1.0080           0
+    5804 WT1  3453 TIP3 H2   HT     0.417000        1.0080           0
+    5805 WT1  3454 TIP3 OH2  OT    -0.834000       15.9994           0
+    5806 WT1  3454 TIP3 H1   HT     0.417000        1.0080           0
+    5807 WT1  3454 TIP3 H2   HT     0.417000        1.0080           0
+    5808 WT1  3455 TIP3 OH2  OT    -0.834000       15.9994           0
+    5809 WT1  3455 TIP3 H1   HT     0.417000        1.0080           0
+    5810 WT1  3455 TIP3 H2   HT     0.417000        1.0080           0
+    5811 WT1  3456 TIP3 OH2  OT    -0.834000       15.9994           0
+    5812 WT1  3456 TIP3 H1   HT     0.417000        1.0080           0
+    5813 WT1  3456 TIP3 H2   HT     0.417000        1.0080           0
+    5814 WT1  3460 TIP3 OH2  OT    -0.834000       15.9994           0
+    5815 WT1  3460 TIP3 H1   HT     0.417000        1.0080           0
+    5816 WT1  3460 TIP3 H2   HT     0.417000        1.0080           0
+    5817 WT1  3461 TIP3 OH2  OT    -0.834000       15.9994           0
+    5818 WT1  3461 TIP3 H1   HT     0.417000        1.0080           0
+    5819 WT1  3461 TIP3 H2   HT     0.417000        1.0080           0
+    5820 WT1  3462 TIP3 OH2  OT    -0.834000       15.9994           0
+    5821 WT1  3462 TIP3 H1   HT     0.417000        1.0080           0
+    5822 WT1  3462 TIP3 H2   HT     0.417000        1.0080           0
+    5823 WT1  3465 TIP3 OH2  OT    -0.834000       15.9994           0
+    5824 WT1  3465 TIP3 H1   HT     0.417000        1.0080           0
+    5825 WT1  3465 TIP3 H2   HT     0.417000        1.0080           0
+    5826 WT1  3466 TIP3 OH2  OT    -0.834000       15.9994           0
+    5827 WT1  3466 TIP3 H1   HT     0.417000        1.0080           0
+    5828 WT1  3466 TIP3 H2   HT     0.417000        1.0080           0
+    5829 WT1  3467 TIP3 OH2  OT    -0.834000       15.9994           0
+    5830 WT1  3467 TIP3 H1   HT     0.417000        1.0080           0
+    5831 WT1  3467 TIP3 H2   HT     0.417000        1.0080           0
+    5832 WT1  3469 TIP3 OH2  OT    -0.834000       15.9994           0
+    5833 WT1  3469 TIP3 H1   HT     0.417000        1.0080           0
+    5834 WT1  3469 TIP3 H2   HT     0.417000        1.0080           0
+    5835 WT1  3470 TIP3 OH2  OT    -0.834000       15.9994           0
+    5836 WT1  3470 TIP3 H1   HT     0.417000        1.0080           0
+    5837 WT1  3470 TIP3 H2   HT     0.417000        1.0080           0
+    5838 WT1  3471 TIP3 OH2  OT    -0.834000       15.9994           0
+    5839 WT1  3471 TIP3 H1   HT     0.417000        1.0080           0
+    5840 WT1  3471 TIP3 H2   HT     0.417000        1.0080           0
+    5841 WT1  3472 TIP3 OH2  OT    -0.834000       15.9994           0
+    5842 WT1  3472 TIP3 H1   HT     0.417000        1.0080           0
+    5843 WT1  3472 TIP3 H2   HT     0.417000        1.0080           0
+    5844 WT1  3473 TIP3 OH2  OT    -0.834000       15.9994           0
+    5845 WT1  3473 TIP3 H1   HT     0.417000        1.0080           0
+    5846 WT1  3473 TIP3 H2   HT     0.417000        1.0080           0
+    5847 WT1  3474 TIP3 OH2  OT    -0.834000       15.9994           0
+    5848 WT1  3474 TIP3 H1   HT     0.417000        1.0080           0
+    5849 WT1  3474 TIP3 H2   HT     0.417000        1.0080           0
+    5850 WT1  3475 TIP3 OH2  OT    -0.834000       15.9994           0
+    5851 WT1  3475 TIP3 H1   HT     0.417000        1.0080           0
+    5852 WT1  3475 TIP3 H2   HT     0.417000        1.0080           0
+    5853 WT1  3476 TIP3 OH2  OT    -0.834000       15.9994           0
+    5854 WT1  3476 TIP3 H1   HT     0.417000        1.0080           0
+    5855 WT1  3476 TIP3 H2   HT     0.417000        1.0080           0
+    5856 WT1  3478 TIP3 OH2  OT    -0.834000       15.9994           0
+    5857 WT1  3478 TIP3 H1   HT     0.417000        1.0080           0
+    5858 WT1  3478 TIP3 H2   HT     0.417000        1.0080           0
+    5859 WT1  3479 TIP3 OH2  OT    -0.834000       15.9994           0
+    5860 WT1  3479 TIP3 H1   HT     0.417000        1.0080           0
+    5861 WT1  3479 TIP3 H2   HT     0.417000        1.0080           0
+    5862 WT1  3484 TIP3 OH2  OT    -0.834000       15.9994           0
+    5863 WT1  3484 TIP3 H1   HT     0.417000        1.0080           0
+    5864 WT1  3484 TIP3 H2   HT     0.417000        1.0080           0
+    5865 WT1  3486 TIP3 OH2  OT    -0.834000       15.9994           0
+    5866 WT1  3486 TIP3 H1   HT     0.417000        1.0080           0
+    5867 WT1  3486 TIP3 H2   HT     0.417000        1.0080           0
+    5868 WT1  3488 TIP3 OH2  OT    -0.834000       15.9994           0
+    5869 WT1  3488 TIP3 H1   HT     0.417000        1.0080           0
+    5870 WT1  3488 TIP3 H2   HT     0.417000        1.0080           0
+    5871 WT1  3489 TIP3 OH2  OT    -0.834000       15.9994           0
+    5872 WT1  3489 TIP3 H1   HT     0.417000        1.0080           0
+    5873 WT1  3489 TIP3 H2   HT     0.417000        1.0080           0
+    5874 WT1  3490 TIP3 OH2  OT    -0.834000       15.9994           0
+    5875 WT1  3490 TIP3 H1   HT     0.417000        1.0080           0
+    5876 WT1  3490 TIP3 H2   HT     0.417000        1.0080           0
+    5877 WT1  3491 TIP3 OH2  OT    -0.834000       15.9994           0
+    5878 WT1  3491 TIP3 H1   HT     0.417000        1.0080           0
+    5879 WT1  3491 TIP3 H2   HT     0.417000        1.0080           0
+    5880 WT1  3492 TIP3 OH2  OT    -0.834000       15.9994           0
+    5881 WT1  3492 TIP3 H1   HT     0.417000        1.0080           0
+    5882 WT1  3492 TIP3 H2   HT     0.417000        1.0080           0
+    5883 WT1  3493 TIP3 OH2  OT    -0.834000       15.9994           0
+    5884 WT1  3493 TIP3 H1   HT     0.417000        1.0080           0
+    5885 WT1  3493 TIP3 H2   HT     0.417000        1.0080           0
+    5886 WT1  3494 TIP3 OH2  OT    -0.834000       15.9994           0
+    5887 WT1  3494 TIP3 H1   HT     0.417000        1.0080           0
+    5888 WT1  3494 TIP3 H2   HT     0.417000        1.0080           0
+    5889 WT1  3495 TIP3 OH2  OT    -0.834000       15.9994           0
+    5890 WT1  3495 TIP3 H1   HT     0.417000        1.0080           0
+    5891 WT1  3495 TIP3 H2   HT     0.417000        1.0080           0
+    5892 WT1  3496 TIP3 OH2  OT    -0.834000       15.9994           0
+    5893 WT1  3496 TIP3 H1   HT     0.417000        1.0080           0
+    5894 WT1  3496 TIP3 H2   HT     0.417000        1.0080           0
+    5895 WT1  3497 TIP3 OH2  OT    -0.834000       15.9994           0
+    5896 WT1  3497 TIP3 H1   HT     0.417000        1.0080           0
+    5897 WT1  3497 TIP3 H2   HT     0.417000        1.0080           0
+    5898 WT1  3498 TIP3 OH2  OT    -0.834000       15.9994           0
+    5899 WT1  3498 TIP3 H1   HT     0.417000        1.0080           0
+    5900 WT1  3498 TIP3 H2   HT     0.417000        1.0080           0
+    5901 WT1  3499 TIP3 OH2  OT    -0.834000       15.9994           0
+    5902 WT1  3499 TIP3 H1   HT     0.417000        1.0080           0
+    5903 WT1  3499 TIP3 H2   HT     0.417000        1.0080           0
+    5904 WT1  3500 TIP3 OH2  OT    -0.834000       15.9994           0
+    5905 WT1  3500 TIP3 H1   HT     0.417000        1.0080           0
+    5906 WT1  3500 TIP3 H2   HT     0.417000        1.0080           0
+    5907 WT1  3502 TIP3 OH2  OT    -0.834000       15.9994           0
+    5908 WT1  3502 TIP3 H1   HT     0.417000        1.0080           0
+    5909 WT1  3502 TIP3 H2   HT     0.417000        1.0080           0
+    5910 WT1  3503 TIP3 OH2  OT    -0.834000       15.9994           0
+    5911 WT1  3503 TIP3 H1   HT     0.417000        1.0080           0
+    5912 WT1  3503 TIP3 H2   HT     0.417000        1.0080           0
+    5913 WT1  3504 TIP3 OH2  OT    -0.834000       15.9994           0
+    5914 WT1  3504 TIP3 H1   HT     0.417000        1.0080           0
+    5915 WT1  3504 TIP3 H2   HT     0.417000        1.0080           0
+    5916 WT1  3508 TIP3 OH2  OT    -0.834000       15.9994           0
+    5917 WT1  3508 TIP3 H1   HT     0.417000        1.0080           0
+    5918 WT1  3508 TIP3 H2   HT     0.417000        1.0080           0
+    5919 WT1  3510 TIP3 OH2  OT    -0.834000       15.9994           0
+    5920 WT1  3510 TIP3 H1   HT     0.417000        1.0080           0
+    5921 WT1  3510 TIP3 H2   HT     0.417000        1.0080           0
+    5922 WT1  3511 TIP3 OH2  OT    -0.834000       15.9994           0
+    5923 WT1  3511 TIP3 H1   HT     0.417000        1.0080           0
+    5924 WT1  3511 TIP3 H2   HT     0.417000        1.0080           0
+    5925 WT1  3512 TIP3 OH2  OT    -0.834000       15.9994           0
+    5926 WT1  3512 TIP3 H1   HT     0.417000        1.0080           0
+    5927 WT1  3512 TIP3 H2   HT     0.417000        1.0080           0
+    5928 WT1  3513 TIP3 OH2  OT    -0.834000       15.9994           0
+    5929 WT1  3513 TIP3 H1   HT     0.417000        1.0080           0
+    5930 WT1  3513 TIP3 H2   HT     0.417000        1.0080           0
+    5931 WT1  3515 TIP3 OH2  OT    -0.834000       15.9994           0
+    5932 WT1  3515 TIP3 H1   HT     0.417000        1.0080           0
+    5933 WT1  3515 TIP3 H2   HT     0.417000        1.0080           0
+    5934 WT1  3516 TIP3 OH2  OT    -0.834000       15.9994           0
+    5935 WT1  3516 TIP3 H1   HT     0.417000        1.0080           0
+    5936 WT1  3516 TIP3 H2   HT     0.417000        1.0080           0
+    5937 WT1  3517 TIP3 OH2  OT    -0.834000       15.9994           0
+    5938 WT1  3517 TIP3 H1   HT     0.417000        1.0080           0
+    5939 WT1  3517 TIP3 H2   HT     0.417000        1.0080           0
+    5940 WT1  3519 TIP3 OH2  OT    -0.834000       15.9994           0
+    5941 WT1  3519 TIP3 H1   HT     0.417000        1.0080           0
+    5942 WT1  3519 TIP3 H2   HT     0.417000        1.0080           0
+    5943 WT1  3520 TIP3 OH2  OT    -0.834000       15.9994           0
+    5944 WT1  3520 TIP3 H1   HT     0.417000        1.0080           0
+    5945 WT1  3520 TIP3 H2   HT     0.417000        1.0080           0
+    5946 WT1  3526 TIP3 OH2  OT    -0.834000       15.9994           0
+    5947 WT1  3526 TIP3 H1   HT     0.417000        1.0080           0
+    5948 WT1  3526 TIP3 H2   HT     0.417000        1.0080           0
+    5949 WT1  3527 TIP3 OH2  OT    -0.834000       15.9994           0
+    5950 WT1  3527 TIP3 H1   HT     0.417000        1.0080           0
+    5951 WT1  3527 TIP3 H2   HT     0.417000        1.0080           0
+    5952 WT1  3530 TIP3 OH2  OT    -0.834000       15.9994           0
+    5953 WT1  3530 TIP3 H1   HT     0.417000        1.0080           0
+    5954 WT1  3530 TIP3 H2   HT     0.417000        1.0080           0
+    5955 WT1  3532 TIP3 OH2  OT    -0.834000       15.9994           0
+    5956 WT1  3532 TIP3 H1   HT     0.417000        1.0080           0
+    5957 WT1  3532 TIP3 H2   HT     0.417000        1.0080           0
+    5958 WT1  3533 TIP3 OH2  OT    -0.834000       15.9994           0
+    5959 WT1  3533 TIP3 H1   HT     0.417000        1.0080           0
+    5960 WT1  3533 TIP3 H2   HT     0.417000        1.0080           0
+    5961 WT1  3534 TIP3 OH2  OT    -0.834000       15.9994           0
+    5962 WT1  3534 TIP3 H1   HT     0.417000        1.0080           0
+    5963 WT1  3534 TIP3 H2   HT     0.417000        1.0080           0
+    5964 WT1  3535 TIP3 OH2  OT    -0.834000       15.9994           0
+    5965 WT1  3535 TIP3 H1   HT     0.417000        1.0080           0
+    5966 WT1  3535 TIP3 H2   HT     0.417000        1.0080           0
+    5967 WT1  3536 TIP3 OH2  OT    -0.834000       15.9994           0
+    5968 WT1  3536 TIP3 H1   HT     0.417000        1.0080           0
+    5969 WT1  3536 TIP3 H2   HT     0.417000        1.0080           0
+    5970 WT1  3537 TIP3 OH2  OT    -0.834000       15.9994           0
+    5971 WT1  3537 TIP3 H1   HT     0.417000        1.0080           0
+    5972 WT1  3537 TIP3 H2   HT     0.417000        1.0080           0
+    5973 WT1  3538 TIP3 OH2  OT    -0.834000       15.9994           0
+    5974 WT1  3538 TIP3 H1   HT     0.417000        1.0080           0
+    5975 WT1  3538 TIP3 H2   HT     0.417000        1.0080           0
+    5976 WT1  3539 TIP3 OH2  OT    -0.834000       15.9994           0
+    5977 WT1  3539 TIP3 H1   HT     0.417000        1.0080           0
+    5978 WT1  3539 TIP3 H2   HT     0.417000        1.0080           0
+    5979 WT1  3540 TIP3 OH2  OT    -0.834000       15.9994           0
+    5980 WT1  3540 TIP3 H1   HT     0.417000        1.0080           0
+    5981 WT1  3540 TIP3 H2   HT     0.417000        1.0080           0
+    5982 WT1  3541 TIP3 OH2  OT    -0.834000       15.9994           0
+    5983 WT1  3541 TIP3 H1   HT     0.417000        1.0080           0
+    5984 WT1  3541 TIP3 H2   HT     0.417000        1.0080           0
+    5985 WT1  3542 TIP3 OH2  OT    -0.834000       15.9994           0
+    5986 WT1  3542 TIP3 H1   HT     0.417000        1.0080           0
+    5987 WT1  3542 TIP3 H2   HT     0.417000        1.0080           0
+    5988 WT1  3545 TIP3 OH2  OT    -0.834000       15.9994           0
+    5989 WT1  3545 TIP3 H1   HT     0.417000        1.0080           0
+    5990 WT1  3545 TIP3 H2   HT     0.417000        1.0080           0
+    5991 WT1  3548 TIP3 OH2  OT    -0.834000       15.9994           0
+    5992 WT1  3548 TIP3 H1   HT     0.417000        1.0080           0
+    5993 WT1  3548 TIP3 H2   HT     0.417000        1.0080           0
+    5994 WT1  3549 TIP3 OH2  OT    -0.834000       15.9994           0
+    5995 WT1  3549 TIP3 H1   HT     0.417000        1.0080           0
+    5996 WT1  3549 TIP3 H2   HT     0.417000        1.0080           0
+    5997 WT1  3550 TIP3 OH2  OT    -0.834000       15.9994           0
+    5998 WT1  3550 TIP3 H1   HT     0.417000        1.0080           0
+    5999 WT1  3550 TIP3 H2   HT     0.417000        1.0080           0
+    6000 WT1  3554 TIP3 OH2  OT    -0.834000       15.9994           0
+    6001 WT1  3554 TIP3 H1   HT     0.417000        1.0080           0
+    6002 WT1  3554 TIP3 H2   HT     0.417000        1.0080           0
+    6003 WT1  3555 TIP3 OH2  OT    -0.834000       15.9994           0
+    6004 WT1  3555 TIP3 H1   HT     0.417000        1.0080           0
+    6005 WT1  3555 TIP3 H2   HT     0.417000        1.0080           0
+    6006 WT1  3556 TIP3 OH2  OT    -0.834000       15.9994           0
+    6007 WT1  3556 TIP3 H1   HT     0.417000        1.0080           0
+    6008 WT1  3556 TIP3 H2   HT     0.417000        1.0080           0
+    6009 WT1  3558 TIP3 OH2  OT    -0.834000       15.9994           0
+    6010 WT1  3558 TIP3 H1   HT     0.417000        1.0080           0
+    6011 WT1  3558 TIP3 H2   HT     0.417000        1.0080           0
+    6012 WT1  3559 TIP3 OH2  OT    -0.834000       15.9994           0
+    6013 WT1  3559 TIP3 H1   HT     0.417000        1.0080           0
+    6014 WT1  3559 TIP3 H2   HT     0.417000        1.0080           0
+    6015 WT1  3560 TIP3 OH2  OT    -0.834000       15.9994           0
+    6016 WT1  3560 TIP3 H1   HT     0.417000        1.0080           0
+    6017 WT1  3560 TIP3 H2   HT     0.417000        1.0080           0
+    6018 WT1  3561 TIP3 OH2  OT    -0.834000       15.9994           0
+    6019 WT1  3561 TIP3 H1   HT     0.417000        1.0080           0
+    6020 WT1  3561 TIP3 H2   HT     0.417000        1.0080           0
+    6021 WT1  3562 TIP3 OH2  OT    -0.834000       15.9994           0
+    6022 WT1  3562 TIP3 H1   HT     0.417000        1.0080           0
+    6023 WT1  3562 TIP3 H2   HT     0.417000        1.0080           0
+    6024 WT1  3563 TIP3 OH2  OT    -0.834000       15.9994           0
+    6025 WT1  3563 TIP3 H1   HT     0.417000        1.0080           0
+    6026 WT1  3563 TIP3 H2   HT     0.417000        1.0080           0
+    6027 WT1  3565 TIP3 OH2  OT    -0.834000       15.9994           0
+    6028 WT1  3565 TIP3 H1   HT     0.417000        1.0080           0
+    6029 WT1  3565 TIP3 H2   HT     0.417000        1.0080           0
+    6030 WT1  3569 TIP3 OH2  OT    -0.834000       15.9994           0
+    6031 WT1  3569 TIP3 H1   HT     0.417000        1.0080           0
+    6032 WT1  3569 TIP3 H2   HT     0.417000        1.0080           0
+    6033 WT1  3570 TIP3 OH2  OT    -0.834000       15.9994           0
+    6034 WT1  3570 TIP3 H1   HT     0.417000        1.0080           0
+    6035 WT1  3570 TIP3 H2   HT     0.417000        1.0080           0
+    6036 WT1  3572 TIP3 OH2  OT    -0.834000       15.9994           0
+    6037 WT1  3572 TIP3 H1   HT     0.417000        1.0080           0
+    6038 WT1  3572 TIP3 H2   HT     0.417000        1.0080           0
+    6039 WT1  3573 TIP3 OH2  OT    -0.834000       15.9994           0
+    6040 WT1  3573 TIP3 H1   HT     0.417000        1.0080           0
+    6041 WT1  3573 TIP3 H2   HT     0.417000        1.0080           0
+    6042 WT1  3575 TIP3 OH2  OT    -0.834000       15.9994           0
+    6043 WT1  3575 TIP3 H1   HT     0.417000        1.0080           0
+    6044 WT1  3575 TIP3 H2   HT     0.417000        1.0080           0
+    6045 WT1  3576 TIP3 OH2  OT    -0.834000       15.9994           0
+    6046 WT1  3576 TIP3 H1   HT     0.417000        1.0080           0
+    6047 WT1  3576 TIP3 H2   HT     0.417000        1.0080           0
+    6048 WT1  3578 TIP3 OH2  OT    -0.834000       15.9994           0
+    6049 WT1  3578 TIP3 H1   HT     0.417000        1.0080           0
+    6050 WT1  3578 TIP3 H2   HT     0.417000        1.0080           0
+    6051 WT1  3579 TIP3 OH2  OT    -0.834000       15.9994           0
+    6052 WT1  3579 TIP3 H1   HT     0.417000        1.0080           0
+    6053 WT1  3579 TIP3 H2   HT     0.417000        1.0080           0
+    6054 WT1  3580 TIP3 OH2  OT    -0.834000       15.9994           0
+    6055 WT1  3580 TIP3 H1   HT     0.417000        1.0080           0
+    6056 WT1  3580 TIP3 H2   HT     0.417000        1.0080           0
+    6057 WT1  3581 TIP3 OH2  OT    -0.834000       15.9994           0
+    6058 WT1  3581 TIP3 H1   HT     0.417000        1.0080           0
+    6059 WT1  3581 TIP3 H2   HT     0.417000        1.0080           0
+    6060 WT1  3582 TIP3 OH2  OT    -0.834000       15.9994           0
+    6061 WT1  3582 TIP3 H1   HT     0.417000        1.0080           0
+    6062 WT1  3582 TIP3 H2   HT     0.417000        1.0080           0
+    6063 WT1  3583 TIP3 OH2  OT    -0.834000       15.9994           0
+    6064 WT1  3583 TIP3 H1   HT     0.417000        1.0080           0
+    6065 WT1  3583 TIP3 H2   HT     0.417000        1.0080           0
+    6066 WT1  3586 TIP3 OH2  OT    -0.834000       15.9994           0
+    6067 WT1  3586 TIP3 H1   HT     0.417000        1.0080           0
+    6068 WT1  3586 TIP3 H2   HT     0.417000        1.0080           0
+    6069 WT1  3591 TIP3 OH2  OT    -0.834000       15.9994           0
+    6070 WT1  3591 TIP3 H1   HT     0.417000        1.0080           0
+    6071 WT1  3591 TIP3 H2   HT     0.417000        1.0080           0
+    6072 WT1  3592 TIP3 OH2  OT    -0.834000       15.9994           0
+    6073 WT1  3592 TIP3 H1   HT     0.417000        1.0080           0
+    6074 WT1  3592 TIP3 H2   HT     0.417000        1.0080           0
+    6075 WT1  3593 TIP3 OH2  OT    -0.834000       15.9994           0
+    6076 WT1  3593 TIP3 H1   HT     0.417000        1.0080           0
+    6077 WT1  3593 TIP3 H2   HT     0.417000        1.0080           0
+    6078 WT1  3594 TIP3 OH2  OT    -0.834000       15.9994           0
+    6079 WT1  3594 TIP3 H1   HT     0.417000        1.0080           0
+    6080 WT1  3594 TIP3 H2   HT     0.417000        1.0080           0
+    6081 WT1  3595 TIP3 OH2  OT    -0.834000       15.9994           0
+    6082 WT1  3595 TIP3 H1   HT     0.417000        1.0080           0
+    6083 WT1  3595 TIP3 H2   HT     0.417000        1.0080           0
+    6084 WT1  3596 TIP3 OH2  OT    -0.834000       15.9994           0
+    6085 WT1  3596 TIP3 H1   HT     0.417000        1.0080           0
+    6086 WT1  3596 TIP3 H2   HT     0.417000        1.0080           0
+    6087 WT1  3597 TIP3 OH2  OT    -0.834000       15.9994           0
+    6088 WT1  3597 TIP3 H1   HT     0.417000        1.0080           0
+    6089 WT1  3597 TIP3 H2   HT     0.417000        1.0080           0
+    6090 WT1  3598 TIP3 OH2  OT    -0.834000       15.9994           0
+    6091 WT1  3598 TIP3 H1   HT     0.417000        1.0080           0
+    6092 WT1  3598 TIP3 H2   HT     0.417000        1.0080           0
+    6093 WT1  3599 TIP3 OH2  OT    -0.834000       15.9994           0
+    6094 WT1  3599 TIP3 H1   HT     0.417000        1.0080           0
+    6095 WT1  3599 TIP3 H2   HT     0.417000        1.0080           0
+    6096 WT1  3601 TIP3 OH2  OT    -0.834000       15.9994           0
+    6097 WT1  3601 TIP3 H1   HT     0.417000        1.0080           0
+    6098 WT1  3601 TIP3 H2   HT     0.417000        1.0080           0
+    6099 WT1  3602 TIP3 OH2  OT    -0.834000       15.9994           0
+    6100 WT1  3602 TIP3 H1   HT     0.417000        1.0080           0
+    6101 WT1  3602 TIP3 H2   HT     0.417000        1.0080           0
+    6102 WT1  3603 TIP3 OH2  OT    -0.834000       15.9994           0
+    6103 WT1  3603 TIP3 H1   HT     0.417000        1.0080           0
+    6104 WT1  3603 TIP3 H2   HT     0.417000        1.0080           0
+    6105 WT1  3604 TIP3 OH2  OT    -0.834000       15.9994           0
+    6106 WT1  3604 TIP3 H1   HT     0.417000        1.0080           0
+    6107 WT1  3604 TIP3 H2   HT     0.417000        1.0080           0
+    6108 WT1  3612 TIP3 OH2  OT    -0.834000       15.9994           0
+    6109 WT1  3612 TIP3 H1   HT     0.417000        1.0080           0
+    6110 WT1  3612 TIP3 H2   HT     0.417000        1.0080           0
+    6111 WT1  3614 TIP3 OH2  OT    -0.834000       15.9994           0
+    6112 WT1  3614 TIP3 H1   HT     0.417000        1.0080           0
+    6113 WT1  3614 TIP3 H2   HT     0.417000        1.0080           0
+    6114 WT1  3615 TIP3 OH2  OT    -0.834000       15.9994           0
+    6115 WT1  3615 TIP3 H1   HT     0.417000        1.0080           0
+    6116 WT1  3615 TIP3 H2   HT     0.417000        1.0080           0
+    6117 WT1  3616 TIP3 OH2  OT    -0.834000       15.9994           0
+    6118 WT1  3616 TIP3 H1   HT     0.417000        1.0080           0
+    6119 WT1  3616 TIP3 H2   HT     0.417000        1.0080           0
+    6120 WT1  3617 TIP3 OH2  OT    -0.834000       15.9994           0
+    6121 WT1  3617 TIP3 H1   HT     0.417000        1.0080           0
+    6122 WT1  3617 TIP3 H2   HT     0.417000        1.0080           0
+    6123 WT1  3618 TIP3 OH2  OT    -0.834000       15.9994           0
+    6124 WT1  3618 TIP3 H1   HT     0.417000        1.0080           0
+    6125 WT1  3618 TIP3 H2   HT     0.417000        1.0080           0
+    6126 WT1  3619 TIP3 OH2  OT    -0.834000       15.9994           0
+    6127 WT1  3619 TIP3 H1   HT     0.417000        1.0080           0
+    6128 WT1  3619 TIP3 H2   HT     0.417000        1.0080           0
+    6129 WT1  3620 TIP3 OH2  OT    -0.834000       15.9994           0
+    6130 WT1  3620 TIP3 H1   HT     0.417000        1.0080           0
+    6131 WT1  3620 TIP3 H2   HT     0.417000        1.0080           0
+    6132 WT1  3621 TIP3 OH2  OT    -0.834000       15.9994           0
+    6133 WT1  3621 TIP3 H1   HT     0.417000        1.0080           0
+    6134 WT1  3621 TIP3 H2   HT     0.417000        1.0080           0
+    6135 WT1  3622 TIP3 OH2  OT    -0.834000       15.9994           0
+    6136 WT1  3622 TIP3 H1   HT     0.417000        1.0080           0
+    6137 WT1  3622 TIP3 H2   HT     0.417000        1.0080           0
+    6138 WT1  3623 TIP3 OH2  OT    -0.834000       15.9994           0
+    6139 WT1  3623 TIP3 H1   HT     0.417000        1.0080           0
+    6140 WT1  3623 TIP3 H2   HT     0.417000        1.0080           0
+    6141 WT1  3625 TIP3 OH2  OT    -0.834000       15.9994           0
+    6142 WT1  3625 TIP3 H1   HT     0.417000        1.0080           0
+    6143 WT1  3625 TIP3 H2   HT     0.417000        1.0080           0
+    6144 WT1  3626 TIP3 OH2  OT    -0.834000       15.9994           0
+    6145 WT1  3626 TIP3 H1   HT     0.417000        1.0080           0
+    6146 WT1  3626 TIP3 H2   HT     0.417000        1.0080           0
+    6147 WT1  3627 TIP3 OH2  OT    -0.834000       15.9994           0
+    6148 WT1  3627 TIP3 H1   HT     0.417000        1.0080           0
+    6149 WT1  3627 TIP3 H2   HT     0.417000        1.0080           0
+    6150 WT1  3628 TIP3 OH2  OT    -0.834000       15.9994           0
+    6151 WT1  3628 TIP3 H1   HT     0.417000        1.0080           0
+    6152 WT1  3628 TIP3 H2   HT     0.417000        1.0080           0
+    6153 WT1  3633 TIP3 OH2  OT    -0.834000       15.9994           0
+    6154 WT1  3633 TIP3 H1   HT     0.417000        1.0080           0
+    6155 WT1  3633 TIP3 H2   HT     0.417000        1.0080           0
+    6156 WT1  3634 TIP3 OH2  OT    -0.834000       15.9994           0
+    6157 WT1  3634 TIP3 H1   HT     0.417000        1.0080           0
+    6158 WT1  3634 TIP3 H2   HT     0.417000        1.0080           0
+    6159 WT1  3636 TIP3 OH2  OT    -0.834000       15.9994           0
+    6160 WT1  3636 TIP3 H1   HT     0.417000        1.0080           0
+    6161 WT1  3636 TIP3 H2   HT     0.417000        1.0080           0
+    6162 WT1  3638 TIP3 OH2  OT    -0.834000       15.9994           0
+    6163 WT1  3638 TIP3 H1   HT     0.417000        1.0080           0
+    6164 WT1  3638 TIP3 H2   HT     0.417000        1.0080           0
+    6165 WT1  3641 TIP3 OH2  OT    -0.834000       15.9994           0
+    6166 WT1  3641 TIP3 H1   HT     0.417000        1.0080           0
+    6167 WT1  3641 TIP3 H2   HT     0.417000        1.0080           0
+    6168 WT1  3642 TIP3 OH2  OT    -0.834000       15.9994           0
+    6169 WT1  3642 TIP3 H1   HT     0.417000        1.0080           0
+    6170 WT1  3642 TIP3 H2   HT     0.417000        1.0080           0
+    6171 WT1  3643 TIP3 OH2  OT    -0.834000       15.9994           0
+    6172 WT1  3643 TIP3 H1   HT     0.417000        1.0080           0
+    6173 WT1  3643 TIP3 H2   HT     0.417000        1.0080           0
+    6174 WT1  3644 TIP3 OH2  OT    -0.834000       15.9994           0
+    6175 WT1  3644 TIP3 H1   HT     0.417000        1.0080           0
+    6176 WT1  3644 TIP3 H2   HT     0.417000        1.0080           0
+    6177 WT1  3645 TIP3 OH2  OT    -0.834000       15.9994           0
+    6178 WT1  3645 TIP3 H1   HT     0.417000        1.0080           0
+    6179 WT1  3645 TIP3 H2   HT     0.417000        1.0080           0
+    6180 WT1  3646 TIP3 OH2  OT    -0.834000       15.9994           0
+    6181 WT1  3646 TIP3 H1   HT     0.417000        1.0080           0
+    6182 WT1  3646 TIP3 H2   HT     0.417000        1.0080           0
+    6183 WT1  3650 TIP3 OH2  OT    -0.834000       15.9994           0
+    6184 WT1  3650 TIP3 H1   HT     0.417000        1.0080           0
+    6185 WT1  3650 TIP3 H2   HT     0.417000        1.0080           0
+    6186 WT1  3651 TIP3 OH2  OT    -0.834000       15.9994           0
+    6187 WT1  3651 TIP3 H1   HT     0.417000        1.0080           0
+    6188 WT1  3651 TIP3 H2   HT     0.417000        1.0080           0
+    6189 WT1  3653 TIP3 OH2  OT    -0.834000       15.9994           0
+    6190 WT1  3653 TIP3 H1   HT     0.417000        1.0080           0
+    6191 WT1  3653 TIP3 H2   HT     0.417000        1.0080           0
+    6192 WT1  3657 TIP3 OH2  OT    -0.834000       15.9994           0
+    6193 WT1  3657 TIP3 H1   HT     0.417000        1.0080           0
+    6194 WT1  3657 TIP3 H2   HT     0.417000        1.0080           0
+    6195 WT1  3658 TIP3 OH2  OT    -0.834000       15.9994           0
+    6196 WT1  3658 TIP3 H1   HT     0.417000        1.0080           0
+    6197 WT1  3658 TIP3 H2   HT     0.417000        1.0080           0
+    6198 WT1  3659 TIP3 OH2  OT    -0.834000       15.9994           0
+    6199 WT1  3659 TIP3 H1   HT     0.417000        1.0080           0
+    6200 WT1  3659 TIP3 H2   HT     0.417000        1.0080           0
+    6201 WT1  3660 TIP3 OH2  OT    -0.834000       15.9994           0
+    6202 WT1  3660 TIP3 H1   HT     0.417000        1.0080           0
+    6203 WT1  3660 TIP3 H2   HT     0.417000        1.0080           0
+    6204 WT1  3661 TIP3 OH2  OT    -0.834000       15.9994           0
+    6205 WT1  3661 TIP3 H1   HT     0.417000        1.0080           0
+    6206 WT1  3661 TIP3 H2   HT     0.417000        1.0080           0
+    6207 WT1  3662 TIP3 OH2  OT    -0.834000       15.9994           0
+    6208 WT1  3662 TIP3 H1   HT     0.417000        1.0080           0
+    6209 WT1  3662 TIP3 H2   HT     0.417000        1.0080           0
+    6210 WT1  3663 TIP3 OH2  OT    -0.834000       15.9994           0
+    6211 WT1  3663 TIP3 H1   HT     0.417000        1.0080           0
+    6212 WT1  3663 TIP3 H2   HT     0.417000        1.0080           0
+    6213 WT1  3664 TIP3 OH2  OT    -0.834000       15.9994           0
+    6214 WT1  3664 TIP3 H1   HT     0.417000        1.0080           0
+    6215 WT1  3664 TIP3 H2   HT     0.417000        1.0080           0
+    6216 WT1  3665 TIP3 OH2  OT    -0.834000       15.9994           0
+    6217 WT1  3665 TIP3 H1   HT     0.417000        1.0080           0
+    6218 WT1  3665 TIP3 H2   HT     0.417000        1.0080           0
+    6219 WT1  3666 TIP3 OH2  OT    -0.834000       15.9994           0
+    6220 WT1  3666 TIP3 H1   HT     0.417000        1.0080           0
+    6221 WT1  3666 TIP3 H2   HT     0.417000        1.0080           0
+    6222 WT1  3667 TIP3 OH2  OT    -0.834000       15.9994           0
+    6223 WT1  3667 TIP3 H1   HT     0.417000        1.0080           0
+    6224 WT1  3667 TIP3 H2   HT     0.417000        1.0080           0
+    6225 WT1  3674 TIP3 OH2  OT    -0.834000       15.9994           0
+    6226 WT1  3674 TIP3 H1   HT     0.417000        1.0080           0
+    6227 WT1  3674 TIP3 H2   HT     0.417000        1.0080           0
+    6228 WT1  3677 TIP3 OH2  OT    -0.834000       15.9994           0
+    6229 WT1  3677 TIP3 H1   HT     0.417000        1.0080           0
+    6230 WT1  3677 TIP3 H2   HT     0.417000        1.0080           0
+    6231 WT1  3678 TIP3 OH2  OT    -0.834000       15.9994           0
+    6232 WT1  3678 TIP3 H1   HT     0.417000        1.0080           0
+    6233 WT1  3678 TIP3 H2   HT     0.417000        1.0080           0
+    6234 WT1  3680 TIP3 OH2  OT    -0.834000       15.9994           0
+    6235 WT1  3680 TIP3 H1   HT     0.417000        1.0080           0
+    6236 WT1  3680 TIP3 H2   HT     0.417000        1.0080           0
+    6237 WT1  3681 TIP3 OH2  OT    -0.834000       15.9994           0
+    6238 WT1  3681 TIP3 H1   HT     0.417000        1.0080           0
+    6239 WT1  3681 TIP3 H2   HT     0.417000        1.0080           0
+    6240 WT1  3682 TIP3 OH2  OT    -0.834000       15.9994           0
+    6241 WT1  3682 TIP3 H1   HT     0.417000        1.0080           0
+    6242 WT1  3682 TIP3 H2   HT     0.417000        1.0080           0
+    6243 WT1  3683 TIP3 OH2  OT    -0.834000       15.9994           0
+    6244 WT1  3683 TIP3 H1   HT     0.417000        1.0080           0
+    6245 WT1  3683 TIP3 H2   HT     0.417000        1.0080           0
+    6246 WT1  3685 TIP3 OH2  OT    -0.834000       15.9994           0
+    6247 WT1  3685 TIP3 H1   HT     0.417000        1.0080           0
+    6248 WT1  3685 TIP3 H2   HT     0.417000        1.0080           0
+    6249 WT1  3686 TIP3 OH2  OT    -0.834000       15.9994           0
+    6250 WT1  3686 TIP3 H1   HT     0.417000        1.0080           0
+    6251 WT1  3686 TIP3 H2   HT     0.417000        1.0080           0
+    6252 WT1  3687 TIP3 OH2  OT    -0.834000       15.9994           0
+    6253 WT1  3687 TIP3 H1   HT     0.417000        1.0080           0
+    6254 WT1  3687 TIP3 H2   HT     0.417000        1.0080           0
+    6255 WT1  3690 TIP3 OH2  OT    -0.834000       15.9994           0
+    6256 WT1  3690 TIP3 H1   HT     0.417000        1.0080           0
+    6257 WT1  3690 TIP3 H2   HT     0.417000        1.0080           0
+    6258 WT1  3693 TIP3 OH2  OT    -0.834000       15.9994           0
+    6259 WT1  3693 TIP3 H1   HT     0.417000        1.0080           0
+    6260 WT1  3693 TIP3 H2   HT     0.417000        1.0080           0
+    6261 WT1  3697 TIP3 OH2  OT    -0.834000       15.9994           0
+    6262 WT1  3697 TIP3 H1   HT     0.417000        1.0080           0
+    6263 WT1  3697 TIP3 H2   HT     0.417000        1.0080           0
+    6264 WT1  3698 TIP3 OH2  OT    -0.834000       15.9994           0
+    6265 WT1  3698 TIP3 H1   HT     0.417000        1.0080           0
+    6266 WT1  3698 TIP3 H2   HT     0.417000        1.0080           0
+    6267 WT1  3700 TIP3 OH2  OT    -0.834000       15.9994           0
+    6268 WT1  3700 TIP3 H1   HT     0.417000        1.0080           0
+    6269 WT1  3700 TIP3 H2   HT     0.417000        1.0080           0
+    6270 WT1  3701 TIP3 OH2  OT    -0.834000       15.9994           0
+    6271 WT1  3701 TIP3 H1   HT     0.417000        1.0080           0
+    6272 WT1  3701 TIP3 H2   HT     0.417000        1.0080           0
+    6273 WT1  3702 TIP3 OH2  OT    -0.834000       15.9994           0
+    6274 WT1  3702 TIP3 H1   HT     0.417000        1.0080           0
+    6275 WT1  3702 TIP3 H2   HT     0.417000        1.0080           0
+    6276 WT1  3704 TIP3 OH2  OT    -0.834000       15.9994           0
+    6277 WT1  3704 TIP3 H1   HT     0.417000        1.0080           0
+    6278 WT1  3704 TIP3 H2   HT     0.417000        1.0080           0
+    6279 WT1  3705 TIP3 OH2  OT    -0.834000       15.9994           0
+    6280 WT1  3705 TIP3 H1   HT     0.417000        1.0080           0
+    6281 WT1  3705 TIP3 H2   HT     0.417000        1.0080           0
+    6282 WT1  3706 TIP3 OH2  OT    -0.834000       15.9994           0
+    6283 WT1  3706 TIP3 H1   HT     0.417000        1.0080           0
+    6284 WT1  3706 TIP3 H2   HT     0.417000        1.0080           0
+    6285 WT1  3708 TIP3 OH2  OT    -0.834000       15.9994           0
+    6286 WT1  3708 TIP3 H1   HT     0.417000        1.0080           0
+    6287 WT1  3708 TIP3 H2   HT     0.417000        1.0080           0
+    6288 WT1  3709 TIP3 OH2  OT    -0.834000       15.9994           0
+    6289 WT1  3709 TIP3 H1   HT     0.417000        1.0080           0
+    6290 WT1  3709 TIP3 H2   HT     0.417000        1.0080           0
+    6291 WT1  3710 TIP3 OH2  OT    -0.834000       15.9994           0
+    6292 WT1  3710 TIP3 H1   HT     0.417000        1.0080           0
+    6293 WT1  3710 TIP3 H2   HT     0.417000        1.0080           0
+    6294 WT1  3713 TIP3 OH2  OT    -0.834000       15.9994           0
+    6295 WT1  3713 TIP3 H1   HT     0.417000        1.0080           0
+    6296 WT1  3713 TIP3 H2   HT     0.417000        1.0080           0
+    6297 WT1  3714 TIP3 OH2  OT    -0.834000       15.9994           0
+    6298 WT1  3714 TIP3 H1   HT     0.417000        1.0080           0
+    6299 WT1  3714 TIP3 H2   HT     0.417000        1.0080           0
+    6300 WT1  3716 TIP3 OH2  OT    -0.834000       15.9994           0
+    6301 WT1  3716 TIP3 H1   HT     0.417000        1.0080           0
+    6302 WT1  3716 TIP3 H2   HT     0.417000        1.0080           0
+    6303 WT1  3718 TIP3 OH2  OT    -0.834000       15.9994           0
+    6304 WT1  3718 TIP3 H1   HT     0.417000        1.0080           0
+    6305 WT1  3718 TIP3 H2   HT     0.417000        1.0080           0
+    6306 WT1  3719 TIP3 OH2  OT    -0.834000       15.9994           0
+    6307 WT1  3719 TIP3 H1   HT     0.417000        1.0080           0
+    6308 WT1  3719 TIP3 H2   HT     0.417000        1.0080           0
+    6309 WT1  3720 TIP3 OH2  OT    -0.834000       15.9994           0
+    6310 WT1  3720 TIP3 H1   HT     0.417000        1.0080           0
+    6311 WT1  3720 TIP3 H2   HT     0.417000        1.0080           0
+    6312 WT1  3721 TIP3 OH2  OT    -0.834000       15.9994           0
+    6313 WT1  3721 TIP3 H1   HT     0.417000        1.0080           0
+    6314 WT1  3721 TIP3 H2   HT     0.417000        1.0080           0
+    6315 WT1  3722 TIP3 OH2  OT    -0.834000       15.9994           0
+    6316 WT1  3722 TIP3 H1   HT     0.417000        1.0080           0
+    6317 WT1  3722 TIP3 H2   HT     0.417000        1.0080           0
+    6318 WT1  3723 TIP3 OH2  OT    -0.834000       15.9994           0
+    6319 WT1  3723 TIP3 H1   HT     0.417000        1.0080           0
+    6320 WT1  3723 TIP3 H2   HT     0.417000        1.0080           0
+    6321 WT1  3726 TIP3 OH2  OT    -0.834000       15.9994           0
+    6322 WT1  3726 TIP3 H1   HT     0.417000        1.0080           0
+    6323 WT1  3726 TIP3 H2   HT     0.417000        1.0080           0
+    6324 WT1  3727 TIP3 OH2  OT    -0.834000       15.9994           0
+    6325 WT1  3727 TIP3 H1   HT     0.417000        1.0080           0
+    6326 WT1  3727 TIP3 H2   HT     0.417000        1.0080           0
+    6327 WT1  3728 TIP3 OH2  OT    -0.834000       15.9994           0
+    6328 WT1  3728 TIP3 H1   HT     0.417000        1.0080           0
+    6329 WT1  3728 TIP3 H2   HT     0.417000        1.0080           0
+    6330 WT1  3729 TIP3 OH2  OT    -0.834000       15.9994           0
+    6331 WT1  3729 TIP3 H1   HT     0.417000        1.0080           0
+    6332 WT1  3729 TIP3 H2   HT     0.417000        1.0080           0
+    6333 WT1  3730 TIP3 OH2  OT    -0.834000       15.9994           0
+    6334 WT1  3730 TIP3 H1   HT     0.417000        1.0080           0
+    6335 WT1  3730 TIP3 H2   HT     0.417000        1.0080           0
+    6336 WT1  3731 TIP3 OH2  OT    -0.834000       15.9994           0
+    6337 WT1  3731 TIP3 H1   HT     0.417000        1.0080           0
+    6338 WT1  3731 TIP3 H2   HT     0.417000        1.0080           0
+    6339 WT1  3732 TIP3 OH2  OT    -0.834000       15.9994           0
+    6340 WT1  3732 TIP3 H1   HT     0.417000        1.0080           0
+    6341 WT1  3732 TIP3 H2   HT     0.417000        1.0080           0
+    6342 WT1  3733 TIP3 OH2  OT    -0.834000       15.9994           0
+    6343 WT1  3733 TIP3 H1   HT     0.417000        1.0080           0
+    6344 WT1  3733 TIP3 H2   HT     0.417000        1.0080           0
+    6345 WT1  3736 TIP3 OH2  OT    -0.834000       15.9994           0
+    6346 WT1  3736 TIP3 H1   HT     0.417000        1.0080           0
+    6347 WT1  3736 TIP3 H2   HT     0.417000        1.0080           0
+    6348 WT1  3737 TIP3 OH2  OT    -0.834000       15.9994           0
+    6349 WT1  3737 TIP3 H1   HT     0.417000        1.0080           0
+    6350 WT1  3737 TIP3 H2   HT     0.417000        1.0080           0
+    6351 WT1  3740 TIP3 OH2  OT    -0.834000       15.9994           0
+    6352 WT1  3740 TIP3 H1   HT     0.417000        1.0080           0
+    6353 WT1  3740 TIP3 H2   HT     0.417000        1.0080           0
+    6354 WT1  3746 TIP3 OH2  OT    -0.834000       15.9994           0
+    6355 WT1  3746 TIP3 H1   HT     0.417000        1.0080           0
+    6356 WT1  3746 TIP3 H2   HT     0.417000        1.0080           0
+    6357 WT1  3747 TIP3 OH2  OT    -0.834000       15.9994           0
+    6358 WT1  3747 TIP3 H1   HT     0.417000        1.0080           0
+    6359 WT1  3747 TIP3 H2   HT     0.417000        1.0080           0
+    6360 WT1  3748 TIP3 OH2  OT    -0.834000       15.9994           0
+    6361 WT1  3748 TIP3 H1   HT     0.417000        1.0080           0
+    6362 WT1  3748 TIP3 H2   HT     0.417000        1.0080           0
+    6363 WT1  3749 TIP3 OH2  OT    -0.834000       15.9994           0
+    6364 WT1  3749 TIP3 H1   HT     0.417000        1.0080           0
+    6365 WT1  3749 TIP3 H2   HT     0.417000        1.0080           0
+    6366 WT1  3750 TIP3 OH2  OT    -0.834000       15.9994           0
+    6367 WT1  3750 TIP3 H1   HT     0.417000        1.0080           0
+    6368 WT1  3750 TIP3 H2   HT     0.417000        1.0080           0
+    6369 WT1  3751 TIP3 OH2  OT    -0.834000       15.9994           0
+    6370 WT1  3751 TIP3 H1   HT     0.417000        1.0080           0
+    6371 WT1  3751 TIP3 H2   HT     0.417000        1.0080           0
+    6372 WT1  3752 TIP3 OH2  OT    -0.834000       15.9994           0
+    6373 WT1  3752 TIP3 H1   HT     0.417000        1.0080           0
+    6374 WT1  3752 TIP3 H2   HT     0.417000        1.0080           0
+    6375 WT1  3753 TIP3 OH2  OT    -0.834000       15.9994           0
+    6376 WT1  3753 TIP3 H1   HT     0.417000        1.0080           0
+    6377 WT1  3753 TIP3 H2   HT     0.417000        1.0080           0
+    6378 WT1  3757 TIP3 OH2  OT    -0.834000       15.9994           0
+    6379 WT1  3757 TIP3 H1   HT     0.417000        1.0080           0
+    6380 WT1  3757 TIP3 H2   HT     0.417000        1.0080           0
+    6381 WT1  3758 TIP3 OH2  OT    -0.834000       15.9994           0
+    6382 WT1  3758 TIP3 H1   HT     0.417000        1.0080           0
+    6383 WT1  3758 TIP3 H2   HT     0.417000        1.0080           0
+    6384 WT1  3762 TIP3 OH2  OT    -0.834000       15.9994           0
+    6385 WT1  3762 TIP3 H1   HT     0.417000        1.0080           0
+    6386 WT1  3762 TIP3 H2   HT     0.417000        1.0080           0
+    6387 WT1  3763 TIP3 OH2  OT    -0.834000       15.9994           0
+    6388 WT1  3763 TIP3 H1   HT     0.417000        1.0080           0
+    6389 WT1  3763 TIP3 H2   HT     0.417000        1.0080           0
+    6390 WT1  3764 TIP3 OH2  OT    -0.834000       15.9994           0
+    6391 WT1  3764 TIP3 H1   HT     0.417000        1.0080           0
+    6392 WT1  3764 TIP3 H2   HT     0.417000        1.0080           0
+    6393 WT1  3765 TIP3 OH2  OT    -0.834000       15.9994           0
+    6394 WT1  3765 TIP3 H1   HT     0.417000        1.0080           0
+    6395 WT1  3765 TIP3 H2   HT     0.417000        1.0080           0
+    6396 WT1  3766 TIP3 OH2  OT    -0.834000       15.9994           0
+    6397 WT1  3766 TIP3 H1   HT     0.417000        1.0080           0
+    6398 WT1  3766 TIP3 H2   HT     0.417000        1.0080           0
+    6399 WT1  3767 TIP3 OH2  OT    -0.834000       15.9994           0
+    6400 WT1  3767 TIP3 H1   HT     0.417000        1.0080           0
+    6401 WT1  3767 TIP3 H2   HT     0.417000        1.0080           0
+    6402 WT1  3768 TIP3 OH2  OT    -0.834000       15.9994           0
+    6403 WT1  3768 TIP3 H1   HT     0.417000        1.0080           0
+    6404 WT1  3768 TIP3 H2   HT     0.417000        1.0080           0
+    6405 WT1  3769 TIP3 OH2  OT    -0.834000       15.9994           0
+    6406 WT1  3769 TIP3 H1   HT     0.417000        1.0080           0
+    6407 WT1  3769 TIP3 H2   HT     0.417000        1.0080           0
+    6408 WT1  3770 TIP3 OH2  OT    -0.834000       15.9994           0
+    6409 WT1  3770 TIP3 H1   HT     0.417000        1.0080           0
+    6410 WT1  3770 TIP3 H2   HT     0.417000        1.0080           0
+    6411 WT1  3771 TIP3 OH2  OT    -0.834000       15.9994           0
+    6412 WT1  3771 TIP3 H1   HT     0.417000        1.0080           0
+    6413 WT1  3771 TIP3 H2   HT     0.417000        1.0080           0
+    6414 WT1  3772 TIP3 OH2  OT    -0.834000       15.9994           0
+    6415 WT1  3772 TIP3 H1   HT     0.417000        1.0080           0
+    6416 WT1  3772 TIP3 H2   HT     0.417000        1.0080           0
+    6417 WT1  3773 TIP3 OH2  OT    -0.834000       15.9994           0
+    6418 WT1  3773 TIP3 H1   HT     0.417000        1.0080           0
+    6419 WT1  3773 TIP3 H2   HT     0.417000        1.0080           0
+    6420 WT1  3776 TIP3 OH2  OT    -0.834000       15.9994           0
+    6421 WT1  3776 TIP3 H1   HT     0.417000        1.0080           0
+    6422 WT1  3776 TIP3 H2   HT     0.417000        1.0080           0
+    6423 WT1  3779 TIP3 OH2  OT    -0.834000       15.9994           0
+    6424 WT1  3779 TIP3 H1   HT     0.417000        1.0080           0
+    6425 WT1  3779 TIP3 H2   HT     0.417000        1.0080           0
+    6426 WT1  3783 TIP3 OH2  OT    -0.834000       15.9994           0
+    6427 WT1  3783 TIP3 H1   HT     0.417000        1.0080           0
+    6428 WT1  3783 TIP3 H2   HT     0.417000        1.0080           0
+    6429 WT1  3784 TIP3 OH2  OT    -0.834000       15.9994           0
+    6430 WT1  3784 TIP3 H1   HT     0.417000        1.0080           0
+    6431 WT1  3784 TIP3 H2   HT     0.417000        1.0080           0
+    6432 WT1  3785 TIP3 OH2  OT    -0.834000       15.9994           0
+    6433 WT1  3785 TIP3 H1   HT     0.417000        1.0080           0
+    6434 WT1  3785 TIP3 H2   HT     0.417000        1.0080           0
+    6435 WT1  3786 TIP3 OH2  OT    -0.834000       15.9994           0
+    6436 WT1  3786 TIP3 H1   HT     0.417000        1.0080           0
+    6437 WT1  3786 TIP3 H2   HT     0.417000        1.0080           0
+    6438 WT1  3788 TIP3 OH2  OT    -0.834000       15.9994           0
+    6439 WT1  3788 TIP3 H1   HT     0.417000        1.0080           0
+    6440 WT1  3788 TIP3 H2   HT     0.417000        1.0080           0
+    6441 WT1  3789 TIP3 OH2  OT    -0.834000       15.9994           0
+    6442 WT1  3789 TIP3 H1   HT     0.417000        1.0080           0
+    6443 WT1  3789 TIP3 H2   HT     0.417000        1.0080           0
+    6444 WT1  3791 TIP3 OH2  OT    -0.834000       15.9994           0
+    6445 WT1  3791 TIP3 H1   HT     0.417000        1.0080           0
+    6446 WT1  3791 TIP3 H2   HT     0.417000        1.0080           0
+    6447 WT1  3793 TIP3 OH2  OT    -0.834000       15.9994           0
+    6448 WT1  3793 TIP3 H1   HT     0.417000        1.0080           0
+    6449 WT1  3793 TIP3 H2   HT     0.417000        1.0080           0
+    6450 WT1  3794 TIP3 OH2  OT    -0.834000       15.9994           0
+    6451 WT1  3794 TIP3 H1   HT     0.417000        1.0080           0
+    6452 WT1  3794 TIP3 H2   HT     0.417000        1.0080           0
+    6453 WT1  3796 TIP3 OH2  OT    -0.834000       15.9994           0
+    6454 WT1  3796 TIP3 H1   HT     0.417000        1.0080           0
+    6455 WT1  3796 TIP3 H2   HT     0.417000        1.0080           0
+    6456 WT1  3798 TIP3 OH2  OT    -0.834000       15.9994           0
+    6457 WT1  3798 TIP3 H1   HT     0.417000        1.0080           0
+    6458 WT1  3798 TIP3 H2   HT     0.417000        1.0080           0
+    6459 WT1  3800 TIP3 OH2  OT    -0.834000       15.9994           0
+    6460 WT1  3800 TIP3 H1   HT     0.417000        1.0080           0
+    6461 WT1  3800 TIP3 H2   HT     0.417000        1.0080           0
+    6462 WT1  3801 TIP3 OH2  OT    -0.834000       15.9994           0
+    6463 WT1  3801 TIP3 H1   HT     0.417000        1.0080           0
+    6464 WT1  3801 TIP3 H2   HT     0.417000        1.0080           0
+    6465 WT1  3802 TIP3 OH2  OT    -0.834000       15.9994           0
+    6466 WT1  3802 TIP3 H1   HT     0.417000        1.0080           0
+    6467 WT1  3802 TIP3 H2   HT     0.417000        1.0080           0
+    6468 WT1  3804 TIP3 OH2  OT    -0.834000       15.9994           0
+    6469 WT1  3804 TIP3 H1   HT     0.417000        1.0080           0
+    6470 WT1  3804 TIP3 H2   HT     0.417000        1.0080           0
+    6471 WT1  3805 TIP3 OH2  OT    -0.834000       15.9994           0
+    6472 WT1  3805 TIP3 H1   HT     0.417000        1.0080           0
+    6473 WT1  3805 TIP3 H2   HT     0.417000        1.0080           0
+    6474 WT1  3806 TIP3 OH2  OT    -0.834000       15.9994           0
+    6475 WT1  3806 TIP3 H1   HT     0.417000        1.0080           0
+    6476 WT1  3806 TIP3 H2   HT     0.417000        1.0080           0
+    6477 WT1  3807 TIP3 OH2  OT    -0.834000       15.9994           0
+    6478 WT1  3807 TIP3 H1   HT     0.417000        1.0080           0
+    6479 WT1  3807 TIP3 H2   HT     0.417000        1.0080           0
+    6480 WT1  3808 TIP3 OH2  OT    -0.834000       15.9994           0
+    6481 WT1  3808 TIP3 H1   HT     0.417000        1.0080           0
+    6482 WT1  3808 TIP3 H2   HT     0.417000        1.0080           0
+    6483 WT1  3809 TIP3 OH2  OT    -0.834000       15.9994           0
+    6484 WT1  3809 TIP3 H1   HT     0.417000        1.0080           0
+    6485 WT1  3809 TIP3 H2   HT     0.417000        1.0080           0
+    6486 WT1  3810 TIP3 OH2  OT    -0.834000       15.9994           0
+    6487 WT1  3810 TIP3 H1   HT     0.417000        1.0080           0
+    6488 WT1  3810 TIP3 H2   HT     0.417000        1.0080           0
+    6489 WT1  3811 TIP3 OH2  OT    -0.834000       15.9994           0
+    6490 WT1  3811 TIP3 H1   HT     0.417000        1.0080           0
+    6491 WT1  3811 TIP3 H2   HT     0.417000        1.0080           0
+    6492 WT1  3812 TIP3 OH2  OT    -0.834000       15.9994           0
+    6493 WT1  3812 TIP3 H1   HT     0.417000        1.0080           0
+    6494 WT1  3812 TIP3 H2   HT     0.417000        1.0080           0
+    6495 WT1  3813 TIP3 OH2  OT    -0.834000       15.9994           0
+    6496 WT1  3813 TIP3 H1   HT     0.417000        1.0080           0
+    6497 WT1  3813 TIP3 H2   HT     0.417000        1.0080           0
+    6498 WT1  3814 TIP3 OH2  OT    -0.834000       15.9994           0
+    6499 WT1  3814 TIP3 H1   HT     0.417000        1.0080           0
+    6500 WT1  3814 TIP3 H2   HT     0.417000        1.0080           0
+    6501 WT1  3815 TIP3 OH2  OT    -0.834000       15.9994           0
+    6502 WT1  3815 TIP3 H1   HT     0.417000        1.0080           0
+    6503 WT1  3815 TIP3 H2   HT     0.417000        1.0080           0
+    6504 WT1  3817 TIP3 OH2  OT    -0.834000       15.9994           0
+    6505 WT1  3817 TIP3 H1   HT     0.417000        1.0080           0
+    6506 WT1  3817 TIP3 H2   HT     0.417000        1.0080           0
+    6507 WT1  3821 TIP3 OH2  OT    -0.834000       15.9994           0
+    6508 WT1  3821 TIP3 H1   HT     0.417000        1.0080           0
+    6509 WT1  3821 TIP3 H2   HT     0.417000        1.0080           0
+    6510 WT1  3823 TIP3 OH2  OT    -0.834000       15.9994           0
+    6511 WT1  3823 TIP3 H1   HT     0.417000        1.0080           0
+    6512 WT1  3823 TIP3 H2   HT     0.417000        1.0080           0
+    6513 WT1  3826 TIP3 OH2  OT    -0.834000       15.9994           0
+    6514 WT1  3826 TIP3 H1   HT     0.417000        1.0080           0
+    6515 WT1  3826 TIP3 H2   HT     0.417000        1.0080           0
+    6516 WT1  3827 TIP3 OH2  OT    -0.834000       15.9994           0
+    6517 WT1  3827 TIP3 H1   HT     0.417000        1.0080           0
+    6518 WT1  3827 TIP3 H2   HT     0.417000        1.0080           0
+    6519 WT1  3828 TIP3 OH2  OT    -0.834000       15.9994           0
+    6520 WT1  3828 TIP3 H1   HT     0.417000        1.0080           0
+    6521 WT1  3828 TIP3 H2   HT     0.417000        1.0080           0
+    6522 WT1  3829 TIP3 OH2  OT    -0.834000       15.9994           0
+    6523 WT1  3829 TIP3 H1   HT     0.417000        1.0080           0
+    6524 WT1  3829 TIP3 H2   HT     0.417000        1.0080           0
+    6525 WT1  3830 TIP3 OH2  OT    -0.834000       15.9994           0
+    6526 WT1  3830 TIP3 H1   HT     0.417000        1.0080           0
+    6527 WT1  3830 TIP3 H2   HT     0.417000        1.0080           0
+    6528 WT1  3831 TIP3 OH2  OT    -0.834000       15.9994           0
+    6529 WT1  3831 TIP3 H1   HT     0.417000        1.0080           0
+    6530 WT1  3831 TIP3 H2   HT     0.417000        1.0080           0
+    6531 WT1  3832 TIP3 OH2  OT    -0.834000       15.9994           0
+    6532 WT1  3832 TIP3 H1   HT     0.417000        1.0080           0
+    6533 WT1  3832 TIP3 H2   HT     0.417000        1.0080           0
+    6534 WT1  3833 TIP3 OH2  OT    -0.834000       15.9994           0
+    6535 WT1  3833 TIP3 H1   HT     0.417000        1.0080           0
+    6536 WT1  3833 TIP3 H2   HT     0.417000        1.0080           0
+    6537 WT1  3834 TIP3 OH2  OT    -0.834000       15.9994           0
+    6538 WT1  3834 TIP3 H1   HT     0.417000        1.0080           0
+    6539 WT1  3834 TIP3 H2   HT     0.417000        1.0080           0
+    6540 WT1  3835 TIP3 OH2  OT    -0.834000       15.9994           0
+    6541 WT1  3835 TIP3 H1   HT     0.417000        1.0080           0
+    6542 WT1  3835 TIP3 H2   HT     0.417000        1.0080           0
+    6543 WT1  3838 TIP3 OH2  OT    -0.834000       15.9994           0
+    6544 WT1  3838 TIP3 H1   HT     0.417000        1.0080           0
+    6545 WT1  3838 TIP3 H2   HT     0.417000        1.0080           0
+    6546 WT1  3845 TIP3 OH2  OT    -0.834000       15.9994           0
+    6547 WT1  3845 TIP3 H1   HT     0.417000        1.0080           0
+    6548 WT1  3845 TIP3 H2   HT     0.417000        1.0080           0
+    6549 WT1  3846 TIP3 OH2  OT    -0.834000       15.9994           0
+    6550 WT1  3846 TIP3 H1   HT     0.417000        1.0080           0
+    6551 WT1  3846 TIP3 H2   HT     0.417000        1.0080           0
+    6552 WT1  3847 TIP3 OH2  OT    -0.834000       15.9994           0
+    6553 WT1  3847 TIP3 H1   HT     0.417000        1.0080           0
+    6554 WT1  3847 TIP3 H2   HT     0.417000        1.0080           0
+    6555 WT1  3848 TIP3 OH2  OT    -0.834000       15.9994           0
+    6556 WT1  3848 TIP3 H1   HT     0.417000        1.0080           0
+    6557 WT1  3848 TIP3 H2   HT     0.417000        1.0080           0
+    6558 WT1  3849 TIP3 OH2  OT    -0.834000       15.9994           0
+    6559 WT1  3849 TIP3 H1   HT     0.417000        1.0080           0
+    6560 WT1  3849 TIP3 H2   HT     0.417000        1.0080           0
+    6561 WT1  3850 TIP3 OH2  OT    -0.834000       15.9994           0
+    6562 WT1  3850 TIP3 H1   HT     0.417000        1.0080           0
+    6563 WT1  3850 TIP3 H2   HT     0.417000        1.0080           0
+    6564 WT1  3853 TIP3 OH2  OT    -0.834000       15.9994           0
+    6565 WT1  3853 TIP3 H1   HT     0.417000        1.0080           0
+    6566 WT1  3853 TIP3 H2   HT     0.417000        1.0080           0
+    6567 WT1  3854 TIP3 OH2  OT    -0.834000       15.9994           0
+    6568 WT1  3854 TIP3 H1   HT     0.417000        1.0080           0
+    6569 WT1  3854 TIP3 H2   HT     0.417000        1.0080           0
+    6570 WT1  3855 TIP3 OH2  OT    -0.834000       15.9994           0
+    6571 WT1  3855 TIP3 H1   HT     0.417000        1.0080           0
+    6572 WT1  3855 TIP3 H2   HT     0.417000        1.0080           0
+    6573 WT1  3857 TIP3 OH2  OT    -0.834000       15.9994           0
+    6574 WT1  3857 TIP3 H1   HT     0.417000        1.0080           0
+    6575 WT1  3857 TIP3 H2   HT     0.417000        1.0080           0
+    6576 WT1  3859 TIP3 OH2  OT    -0.834000       15.9994           0
+    6577 WT1  3859 TIP3 H1   HT     0.417000        1.0080           0
+    6578 WT1  3859 TIP3 H2   HT     0.417000        1.0080           0
+    6579 WT1  3861 TIP3 OH2  OT    -0.834000       15.9994           0
+    6580 WT1  3861 TIP3 H1   HT     0.417000        1.0080           0
+    6581 WT1  3861 TIP3 H2   HT     0.417000        1.0080           0
+    6582 WT1  3863 TIP3 OH2  OT    -0.834000       15.9994           0
+    6583 WT1  3863 TIP3 H1   HT     0.417000        1.0080           0
+    6584 WT1  3863 TIP3 H2   HT     0.417000        1.0080           0
+    6585 WT1  3865 TIP3 OH2  OT    -0.834000       15.9994           0
+    6586 WT1  3865 TIP3 H1   HT     0.417000        1.0080           0
+    6587 WT1  3865 TIP3 H2   HT     0.417000        1.0080           0
+    6588 WT1  3867 TIP3 OH2  OT    -0.834000       15.9994           0
+    6589 WT1  3867 TIP3 H1   HT     0.417000        1.0080           0
+    6590 WT1  3867 TIP3 H2   HT     0.417000        1.0080           0
+    6591 WT1  3868 TIP3 OH2  OT    -0.834000       15.9994           0
+    6592 WT1  3868 TIP3 H1   HT     0.417000        1.0080           0
+    6593 WT1  3868 TIP3 H2   HT     0.417000        1.0080           0
+    6594 WT1  3869 TIP3 OH2  OT    -0.834000       15.9994           0
+    6595 WT1  3869 TIP3 H1   HT     0.417000        1.0080           0
+    6596 WT1  3869 TIP3 H2   HT     0.417000        1.0080           0
+    6597 WT1  3870 TIP3 OH2  OT    -0.834000       15.9994           0
+    6598 WT1  3870 TIP3 H1   HT     0.417000        1.0080           0
+    6599 WT1  3870 TIP3 H2   HT     0.417000        1.0080           0
+    6600 WT1  3871 TIP3 OH2  OT    -0.834000       15.9994           0
+    6601 WT1  3871 TIP3 H1   HT     0.417000        1.0080           0
+    6602 WT1  3871 TIP3 H2   HT     0.417000        1.0080           0
+    6603 WT1  3872 TIP3 OH2  OT    -0.834000       15.9994           0
+    6604 WT1  3872 TIP3 H1   HT     0.417000        1.0080           0
+    6605 WT1  3872 TIP3 H2   HT     0.417000        1.0080           0
+    6606 WT1  3873 TIP3 OH2  OT    -0.834000       15.9994           0
+    6607 WT1  3873 TIP3 H1   HT     0.417000        1.0080           0
+    6608 WT1  3873 TIP3 H2   HT     0.417000        1.0080           0
+    6609 WT1  3874 TIP3 OH2  OT    -0.834000       15.9994           0
+    6610 WT1  3874 TIP3 H1   HT     0.417000        1.0080           0
+    6611 WT1  3874 TIP3 H2   HT     0.417000        1.0080           0
+    6612 WT1  3875 TIP3 OH2  OT    -0.834000       15.9994           0
+    6613 WT1  3875 TIP3 H1   HT     0.417000        1.0080           0
+    6614 WT1  3875 TIP3 H2   HT     0.417000        1.0080           0
+    6615 WT1  3876 TIP3 OH2  OT    -0.834000       15.9994           0
+    6616 WT1  3876 TIP3 H1   HT     0.417000        1.0080           0
+    6617 WT1  3876 TIP3 H2   HT     0.417000        1.0080           0
+    6618 WT1  3878 TIP3 OH2  OT    -0.834000       15.9994           0
+    6619 WT1  3878 TIP3 H1   HT     0.417000        1.0080           0
+    6620 WT1  3878 TIP3 H2   HT     0.417000        1.0080           0
+    6621 WT1  3879 TIP3 OH2  OT    -0.834000       15.9994           0
+    6622 WT1  3879 TIP3 H1   HT     0.417000        1.0080           0
+    6623 WT1  3879 TIP3 H2   HT     0.417000        1.0080           0
+    6624 WT1  3880 TIP3 OH2  OT    -0.834000       15.9994           0
+    6625 WT1  3880 TIP3 H1   HT     0.417000        1.0080           0
+    6626 WT1  3880 TIP3 H2   HT     0.417000        1.0080           0
+    6627 WT1  3882 TIP3 OH2  OT    -0.834000       15.9994           0
+    6628 WT1  3882 TIP3 H1   HT     0.417000        1.0080           0
+    6629 WT1  3882 TIP3 H2   HT     0.417000        1.0080           0
+    6630 WT1  3886 TIP3 OH2  OT    -0.834000       15.9994           0
+    6631 WT1  3886 TIP3 H1   HT     0.417000        1.0080           0
+    6632 WT1  3886 TIP3 H2   HT     0.417000        1.0080           0
+    6633 WT1  3888 TIP3 OH2  OT    -0.834000       15.9994           0
+    6634 WT1  3888 TIP3 H1   HT     0.417000        1.0080           0
+    6635 WT1  3888 TIP3 H2   HT     0.417000        1.0080           0
+    6636 WT1  3889 TIP3 OH2  OT    -0.834000       15.9994           0
+    6637 WT1  3889 TIP3 H1   HT     0.417000        1.0080           0
+    6638 WT1  3889 TIP3 H2   HT     0.417000        1.0080           0
+    6639 WT1  3890 TIP3 OH2  OT    -0.834000       15.9994           0
+    6640 WT1  3890 TIP3 H1   HT     0.417000        1.0080           0
+    6641 WT1  3890 TIP3 H2   HT     0.417000        1.0080           0
+    6642 WT1  3891 TIP3 OH2  OT    -0.834000       15.9994           0
+    6643 WT1  3891 TIP3 H1   HT     0.417000        1.0080           0
+    6644 WT1  3891 TIP3 H2   HT     0.417000        1.0080           0
+    6645 WT1  3892 TIP3 OH2  OT    -0.834000       15.9994           0
+    6646 WT1  3892 TIP3 H1   HT     0.417000        1.0080           0
+    6647 WT1  3892 TIP3 H2   HT     0.417000        1.0080           0
+    6648 WT1  3893 TIP3 OH2  OT    -0.834000       15.9994           0
+    6649 WT1  3893 TIP3 H1   HT     0.417000        1.0080           0
+    6650 WT1  3893 TIP3 H2   HT     0.417000        1.0080           0
+    6651 WT1  3894 TIP3 OH2  OT    -0.834000       15.9994           0
+    6652 WT1  3894 TIP3 H1   HT     0.417000        1.0080           0
+    6653 WT1  3894 TIP3 H2   HT     0.417000        1.0080           0
+    6654 WT1  3895 TIP3 OH2  OT    -0.834000       15.9994           0
+    6655 WT1  3895 TIP3 H1   HT     0.417000        1.0080           0
+    6656 WT1  3895 TIP3 H2   HT     0.417000        1.0080           0
+    6657 WT1  3898 TIP3 OH2  OT    -0.834000       15.9994           0
+    6658 WT1  3898 TIP3 H1   HT     0.417000        1.0080           0
+    6659 WT1  3898 TIP3 H2   HT     0.417000        1.0080           0
+    6660 WT1  3899 TIP3 OH2  OT    -0.834000       15.9994           0
+    6661 WT1  3899 TIP3 H1   HT     0.417000        1.0080           0
+    6662 WT1  3899 TIP3 H2   HT     0.417000        1.0080           0
+    6663 WT1  3901 TIP3 OH2  OT    -0.834000       15.9994           0
+    6664 WT1  3901 TIP3 H1   HT     0.417000        1.0080           0
+    6665 WT1  3901 TIP3 H2   HT     0.417000        1.0080           0
+    6666 WT1  3903 TIP3 OH2  OT    -0.834000       15.9994           0
+    6667 WT1  3903 TIP3 H1   HT     0.417000        1.0080           0
+    6668 WT1  3903 TIP3 H2   HT     0.417000        1.0080           0
+    6669 WT1  3907 TIP3 OH2  OT    -0.834000       15.9994           0
+    6670 WT1  3907 TIP3 H1   HT     0.417000        1.0080           0
+    6671 WT1  3907 TIP3 H2   HT     0.417000        1.0080           0
+    6672 WT1  3911 TIP3 OH2  OT    -0.834000       15.9994           0
+    6673 WT1  3911 TIP3 H1   HT     0.417000        1.0080           0
+    6674 WT1  3911 TIP3 H2   HT     0.417000        1.0080           0
+    6675 WT1  3912 TIP3 OH2  OT    -0.834000       15.9994           0
+    6676 WT1  3912 TIP3 H1   HT     0.417000        1.0080           0
+    6677 WT1  3912 TIP3 H2   HT     0.417000        1.0080           0
+    6678 WT1  3913 TIP3 OH2  OT    -0.834000       15.9994           0
+    6679 WT1  3913 TIP3 H1   HT     0.417000        1.0080           0
+    6680 WT1  3913 TIP3 H2   HT     0.417000        1.0080           0
+    6681 WT1  3915 TIP3 OH2  OT    -0.834000       15.9994           0
+    6682 WT1  3915 TIP3 H1   HT     0.417000        1.0080           0
+    6683 WT1  3915 TIP3 H2   HT     0.417000        1.0080           0
+    6684 WT1  3916 TIP3 OH2  OT    -0.834000       15.9994           0
+    6685 WT1  3916 TIP3 H1   HT     0.417000        1.0080           0
+    6686 WT1  3916 TIP3 H2   HT     0.417000        1.0080           0
+    6687 WT1  3917 TIP3 OH2  OT    -0.834000       15.9994           0
+    6688 WT1  3917 TIP3 H1   HT     0.417000        1.0080           0
+    6689 WT1  3917 TIP3 H2   HT     0.417000        1.0080           0
+    6690 WT1  3919 TIP3 OH2  OT    -0.834000       15.9994           0
+    6691 WT1  3919 TIP3 H1   HT     0.417000        1.0080           0
+    6692 WT1  3919 TIP3 H2   HT     0.417000        1.0080           0
+    6693 WT1  3920 TIP3 OH2  OT    -0.834000       15.9994           0
+    6694 WT1  3920 TIP3 H1   HT     0.417000        1.0080           0
+    6695 WT1  3920 TIP3 H2   HT     0.417000        1.0080           0
+    6696 WT1  3922 TIP3 OH2  OT    -0.834000       15.9994           0
+    6697 WT1  3922 TIP3 H1   HT     0.417000        1.0080           0
+    6698 WT1  3922 TIP3 H2   HT     0.417000        1.0080           0
+    6699 WT1  3924 TIP3 OH2  OT    -0.834000       15.9994           0
+    6700 WT1  3924 TIP3 H1   HT     0.417000        1.0080           0
+    6701 WT1  3924 TIP3 H2   HT     0.417000        1.0080           0
+    6702 WT1  3925 TIP3 OH2  OT    -0.834000       15.9994           0
+    6703 WT1  3925 TIP3 H1   HT     0.417000        1.0080           0
+    6704 WT1  3925 TIP3 H2   HT     0.417000        1.0080           0
+    6705 WT1  3928 TIP3 OH2  OT    -0.834000       15.9994           0
+    6706 WT1  3928 TIP3 H1   HT     0.417000        1.0080           0
+    6707 WT1  3928 TIP3 H2   HT     0.417000        1.0080           0
+    6708 WT1  3929 TIP3 OH2  OT    -0.834000       15.9994           0
+    6709 WT1  3929 TIP3 H1   HT     0.417000        1.0080           0
+    6710 WT1  3929 TIP3 H2   HT     0.417000        1.0080           0
+    6711 WT1  3930 TIP3 OH2  OT    -0.834000       15.9994           0
+    6712 WT1  3930 TIP3 H1   HT     0.417000        1.0080           0
+    6713 WT1  3930 TIP3 H2   HT     0.417000        1.0080           0
+    6714 WT1  3931 TIP3 OH2  OT    -0.834000       15.9994           0
+    6715 WT1  3931 TIP3 H1   HT     0.417000        1.0080           0
+    6716 WT1  3931 TIP3 H2   HT     0.417000        1.0080           0
+    6717 WT1  3932 TIP3 OH2  OT    -0.834000       15.9994           0
+    6718 WT1  3932 TIP3 H1   HT     0.417000        1.0080           0
+    6719 WT1  3932 TIP3 H2   HT     0.417000        1.0080           0
+    6720 WT1  3933 TIP3 OH2  OT    -0.834000       15.9994           0
+    6721 WT1  3933 TIP3 H1   HT     0.417000        1.0080           0
+    6722 WT1  3933 TIP3 H2   HT     0.417000        1.0080           0
+    6723 WT1  3934 TIP3 OH2  OT    -0.834000       15.9994           0
+    6724 WT1  3934 TIP3 H1   HT     0.417000        1.0080           0
+    6725 WT1  3934 TIP3 H2   HT     0.417000        1.0080           0
+    6726 WT1  3935 TIP3 OH2  OT    -0.834000       15.9994           0
+    6727 WT1  3935 TIP3 H1   HT     0.417000        1.0080           0
+    6728 WT1  3935 TIP3 H2   HT     0.417000        1.0080           0
+    6729 WT1  3936 TIP3 OH2  OT    -0.834000       15.9994           0
+    6730 WT1  3936 TIP3 H1   HT     0.417000        1.0080           0
+    6731 WT1  3936 TIP3 H2   HT     0.417000        1.0080           0
+    6732 WT1  3937 TIP3 OH2  OT    -0.834000       15.9994           0
+    6733 WT1  3937 TIP3 H1   HT     0.417000        1.0080           0
+    6734 WT1  3937 TIP3 H2   HT     0.417000        1.0080           0
+    6735 WT1  3938 TIP3 OH2  OT    -0.834000       15.9994           0
+    6736 WT1  3938 TIP3 H1   HT     0.417000        1.0080           0
+    6737 WT1  3938 TIP3 H2   HT     0.417000        1.0080           0
+    6738 WT1  3939 TIP3 OH2  OT    -0.834000       15.9994           0
+    6739 WT1  3939 TIP3 H1   HT     0.417000        1.0080           0
+    6740 WT1  3939 TIP3 H2   HT     0.417000        1.0080           0
+    6741 WT1  3946 TIP3 OH2  OT    -0.834000       15.9994           0
+    6742 WT1  3946 TIP3 H1   HT     0.417000        1.0080           0
+    6743 WT1  3946 TIP3 H2   HT     0.417000        1.0080           0
+    6744 WT1  3949 TIP3 OH2  OT    -0.834000       15.9994           0
+    6745 WT1  3949 TIP3 H1   HT     0.417000        1.0080           0
+    6746 WT1  3949 TIP3 H2   HT     0.417000        1.0080           0
+    6747 WT1  3951 TIP3 OH2  OT    -0.834000       15.9994           0
+    6748 WT1  3951 TIP3 H1   HT     0.417000        1.0080           0
+    6749 WT1  3951 TIP3 H2   HT     0.417000        1.0080           0
+    6750 WT1  3954 TIP3 OH2  OT    -0.834000       15.9994           0
+    6751 WT1  3954 TIP3 H1   HT     0.417000        1.0080           0
+    6752 WT1  3954 TIP3 H2   HT     0.417000        1.0080           0
+    6753 WT1  3955 TIP3 OH2  OT    -0.834000       15.9994           0
+    6754 WT1  3955 TIP3 H1   HT     0.417000        1.0080           0
+    6755 WT1  3955 TIP3 H2   HT     0.417000        1.0080           0
+    6756 WT1  3957 TIP3 OH2  OT    -0.834000       15.9994           0
+    6757 WT1  3957 TIP3 H1   HT     0.417000        1.0080           0
+    6758 WT1  3957 TIP3 H2   HT     0.417000        1.0080           0
+    6759 WT1  3958 TIP3 OH2  OT    -0.834000       15.9994           0
+    6760 WT1  3958 TIP3 H1   HT     0.417000        1.0080           0
+    6761 WT1  3958 TIP3 H2   HT     0.417000        1.0080           0
+    6762 WT1  3959 TIP3 OH2  OT    -0.834000       15.9994           0
+    6763 WT1  3959 TIP3 H1   HT     0.417000        1.0080           0
+    6764 WT1  3959 TIP3 H2   HT     0.417000        1.0080           0
+    6765 WT1  3960 TIP3 OH2  OT    -0.834000       15.9994           0
+    6766 WT1  3960 TIP3 H1   HT     0.417000        1.0080           0
+    6767 WT1  3960 TIP3 H2   HT     0.417000        1.0080           0
+    6768 WT1  3961 TIP3 OH2  OT    -0.834000       15.9994           0
+    6769 WT1  3961 TIP3 H1   HT     0.417000        1.0080           0
+    6770 WT1  3961 TIP3 H2   HT     0.417000        1.0080           0
+    6771 WT1  3971 TIP3 OH2  OT    -0.834000       15.9994           0
+    6772 WT1  3971 TIP3 H1   HT     0.417000        1.0080           0
+    6773 WT1  3971 TIP3 H2   HT     0.417000        1.0080           0
+    6774 WT1  3972 TIP3 OH2  OT    -0.834000       15.9994           0
+    6775 WT1  3972 TIP3 H1   HT     0.417000        1.0080           0
+    6776 WT1  3972 TIP3 H2   HT     0.417000        1.0080           0
+    6777 WT1  3974 TIP3 OH2  OT    -0.834000       15.9994           0
+    6778 WT1  3974 TIP3 H1   HT     0.417000        1.0080           0
+    6779 WT1  3974 TIP3 H2   HT     0.417000        1.0080           0
+    6780 WT1  3975 TIP3 OH2  OT    -0.834000       15.9994           0
+    6781 WT1  3975 TIP3 H1   HT     0.417000        1.0080           0
+    6782 WT1  3975 TIP3 H2   HT     0.417000        1.0080           0
+    6783 WT1  3976 TIP3 OH2  OT    -0.834000       15.9994           0
+    6784 WT1  3976 TIP3 H1   HT     0.417000        1.0080           0
+    6785 WT1  3976 TIP3 H2   HT     0.417000        1.0080           0
+    6786 WT1  3977 TIP3 OH2  OT    -0.834000       15.9994           0
+    6787 WT1  3977 TIP3 H1   HT     0.417000        1.0080           0
+    6788 WT1  3977 TIP3 H2   HT     0.417000        1.0080           0
+    6789 WT1  3978 TIP3 OH2  OT    -0.834000       15.9994           0
+    6790 WT1  3978 TIP3 H1   HT     0.417000        1.0080           0
+    6791 WT1  3978 TIP3 H2   HT     0.417000        1.0080           0
+    6792 WT1  3979 TIP3 OH2  OT    -0.834000       15.9994           0
+    6793 WT1  3979 TIP3 H1   HT     0.417000        1.0080           0
+    6794 WT1  3979 TIP3 H2   HT     0.417000        1.0080           0
+    6795 WT1  3980 TIP3 OH2  OT    -0.834000       15.9994           0
+    6796 WT1  3980 TIP3 H1   HT     0.417000        1.0080           0
+    6797 WT1  3980 TIP3 H2   HT     0.417000        1.0080           0
+    6798 WT1  3981 TIP3 OH2  OT    -0.834000       15.9994           0
+    6799 WT1  3981 TIP3 H1   HT     0.417000        1.0080           0
+    6800 WT1  3981 TIP3 H2   HT     0.417000        1.0080           0
+    6801 WT1  3982 TIP3 OH2  OT    -0.834000       15.9994           0
+    6802 WT1  3982 TIP3 H1   HT     0.417000        1.0080           0
+    6803 WT1  3982 TIP3 H2   HT     0.417000        1.0080           0
+    6804 WT1  3983 TIP3 OH2  OT    -0.834000       15.9994           0
+    6805 WT1  3983 TIP3 H1   HT     0.417000        1.0080           0
+    6806 WT1  3983 TIP3 H2   HT     0.417000        1.0080           0
+    6807 WT1  3986 TIP3 OH2  OT    -0.834000       15.9994           0
+    6808 WT1  3986 TIP3 H1   HT     0.417000        1.0080           0
+    6809 WT1  3986 TIP3 H2   HT     0.417000        1.0080           0
+    6810 WT1  3991 TIP3 OH2  OT    -0.834000       15.9994           0
+    6811 WT1  3991 TIP3 H1   HT     0.417000        1.0080           0
+    6812 WT1  3991 TIP3 H2   HT     0.417000        1.0080           0
+    6813 WT1  3992 TIP3 OH2  OT    -0.834000       15.9994           0
+    6814 WT1  3992 TIP3 H1   HT     0.417000        1.0080           0
+    6815 WT1  3992 TIP3 H2   HT     0.417000        1.0080           0
+    6816 WT1  3993 TIP3 OH2  OT    -0.834000       15.9994           0
+    6817 WT1  3993 TIP3 H1   HT     0.417000        1.0080           0
+    6818 WT1  3993 TIP3 H2   HT     0.417000        1.0080           0
+    6819 WT1  3995 TIP3 OH2  OT    -0.834000       15.9994           0
+    6820 WT1  3995 TIP3 H1   HT     0.417000        1.0080           0
+    6821 WT1  3995 TIP3 H2   HT     0.417000        1.0080           0
+    6822 WT1  3996 TIP3 OH2  OT    -0.834000       15.9994           0
+    6823 WT1  3996 TIP3 H1   HT     0.417000        1.0080           0
+    6824 WT1  3996 TIP3 H2   HT     0.417000        1.0080           0
+    6825 WT1  3997 TIP3 OH2  OT    -0.834000       15.9994           0
+    6826 WT1  3997 TIP3 H1   HT     0.417000        1.0080           0
+    6827 WT1  3997 TIP3 H2   HT     0.417000        1.0080           0
+    6828 WT1  3998 TIP3 OH2  OT    -0.834000       15.9994           0
+    6829 WT1  3998 TIP3 H1   HT     0.417000        1.0080           0
+    6830 WT1  3998 TIP3 H2   HT     0.417000        1.0080           0
+    6831 WT1  3999 TIP3 OH2  OT    -0.834000       15.9994           0
+    6832 WT1  3999 TIP3 H1   HT     0.417000        1.0080           0
+    6833 WT1  3999 TIP3 H2   HT     0.417000        1.0080           0
+    6834 WT1  4000 TIP3 OH2  OT    -0.834000       15.9994           0
+    6835 WT1  4000 TIP3 H1   HT     0.417000        1.0080           0
+    6836 WT1  4000 TIP3 H2   HT     0.417000        1.0080           0
+    6837 WT1  4001 TIP3 OH2  OT    -0.834000       15.9994           0
+    6838 WT1  4001 TIP3 H1   HT     0.417000        1.0080           0
+    6839 WT1  4001 TIP3 H2   HT     0.417000        1.0080           0
+    6840 WT1  4002 TIP3 OH2  OT    -0.834000       15.9994           0
+    6841 WT1  4002 TIP3 H1   HT     0.417000        1.0080           0
+    6842 WT1  4002 TIP3 H2   HT     0.417000        1.0080           0
+    6843 WT1  4004 TIP3 OH2  OT    -0.834000       15.9994           0
+    6844 WT1  4004 TIP3 H1   HT     0.417000        1.0080           0
+    6845 WT1  4004 TIP3 H2   HT     0.417000        1.0080           0
+    6846 WT1  4005 TIP3 OH2  OT    -0.834000       15.9994           0
+    6847 WT1  4005 TIP3 H1   HT     0.417000        1.0080           0
+    6848 WT1  4005 TIP3 H2   HT     0.417000        1.0080           0
+    6849 WT1  4006 TIP3 OH2  OT    -0.834000       15.9994           0
+    6850 WT1  4006 TIP3 H1   HT     0.417000        1.0080           0
+    6851 WT1  4006 TIP3 H2   HT     0.417000        1.0080           0
+    6852 WT1  4008 TIP3 OH2  OT    -0.834000       15.9994           0
+    6853 WT1  4008 TIP3 H1   HT     0.417000        1.0080           0
+    6854 WT1  4008 TIP3 H2   HT     0.417000        1.0080           0
+    6855 WT1  4009 TIP3 OH2  OT    -0.834000       15.9994           0
+    6856 WT1  4009 TIP3 H1   HT     0.417000        1.0080           0
+    6857 WT1  4009 TIP3 H2   HT     0.417000        1.0080           0
+    6858 WT1  4010 TIP3 OH2  OT    -0.834000       15.9994           0
+    6859 WT1  4010 TIP3 H1   HT     0.417000        1.0080           0
+    6860 WT1  4010 TIP3 H2   HT     0.417000        1.0080           0
+    6861 WT1  4011 TIP3 OH2  OT    -0.834000       15.9994           0
+    6862 WT1  4011 TIP3 H1   HT     0.417000        1.0080           0
+    6863 WT1  4011 TIP3 H2   HT     0.417000        1.0080           0
+    6864 WT1  4012 TIP3 OH2  OT    -0.834000       15.9994           0
+    6865 WT1  4012 TIP3 H1   HT     0.417000        1.0080           0
+    6866 WT1  4012 TIP3 H2   HT     0.417000        1.0080           0
+    6867 WT1  4014 TIP3 OH2  OT    -0.834000       15.9994           0
+    6868 WT1  4014 TIP3 H1   HT     0.417000        1.0080           0
+    6869 WT1  4014 TIP3 H2   HT     0.417000        1.0080           0
+    6870 WT1  4015 TIP3 OH2  OT    -0.834000       15.9994           0
+    6871 WT1  4015 TIP3 H1   HT     0.417000        1.0080           0
+    6872 WT1  4015 TIP3 H2   HT     0.417000        1.0080           0
+    6873 WT1  4016 TIP3 OH2  OT    -0.834000       15.9994           0
+    6874 WT1  4016 TIP3 H1   HT     0.417000        1.0080           0
+    6875 WT1  4016 TIP3 H2   HT     0.417000        1.0080           0
+    6876 WT1  4017 TIP3 OH2  OT    -0.834000       15.9994           0
+    6877 WT1  4017 TIP3 H1   HT     0.417000        1.0080           0
+    6878 WT1  4017 TIP3 H2   HT     0.417000        1.0080           0
+    6879 WT1  4018 TIP3 OH2  OT    -0.834000       15.9994           0
+    6880 WT1  4018 TIP3 H1   HT     0.417000        1.0080           0
+    6881 WT1  4018 TIP3 H2   HT     0.417000        1.0080           0
+    6882 WT1  4019 TIP3 OH2  OT    -0.834000       15.9994           0
+    6883 WT1  4019 TIP3 H1   HT     0.417000        1.0080           0
+    6884 WT1  4019 TIP3 H2   HT     0.417000        1.0080           0
+    6885 WT1  4020 TIP3 OH2  OT    -0.834000       15.9994           0
+    6886 WT1  4020 TIP3 H1   HT     0.417000        1.0080           0
+    6887 WT1  4020 TIP3 H2   HT     0.417000        1.0080           0
+    6888 WT1  4021 TIP3 OH2  OT    -0.834000       15.9994           0
+    6889 WT1  4021 TIP3 H1   HT     0.417000        1.0080           0
+    6890 WT1  4021 TIP3 H2   HT     0.417000        1.0080           0
+    6891 WT1  4022 TIP3 OH2  OT    -0.834000       15.9994           0
+    6892 WT1  4022 TIP3 H1   HT     0.417000        1.0080           0
+    6893 WT1  4022 TIP3 H2   HT     0.417000        1.0080           0
+    6894 WT1  4029 TIP3 OH2  OT    -0.834000       15.9994           0
+    6895 WT1  4029 TIP3 H1   HT     0.417000        1.0080           0
+    6896 WT1  4029 TIP3 H2   HT     0.417000        1.0080           0
+    6897 WT1  4030 TIP3 OH2  OT    -0.834000       15.9994           0
+    6898 WT1  4030 TIP3 H1   HT     0.417000        1.0080           0
+    6899 WT1  4030 TIP3 H2   HT     0.417000        1.0080           0
+    6900 WT1  4033 TIP3 OH2  OT    -0.834000       15.9994           0
+    6901 WT1  4033 TIP3 H1   HT     0.417000        1.0080           0
+    6902 WT1  4033 TIP3 H2   HT     0.417000        1.0080           0
+    6903 WT1  4035 TIP3 OH2  OT    -0.834000       15.9994           0
+    6904 WT1  4035 TIP3 H1   HT     0.417000        1.0080           0
+    6905 WT1  4035 TIP3 H2   HT     0.417000        1.0080           0
+    6906 WT1  4036 TIP3 OH2  OT    -0.834000       15.9994           0
+    6907 WT1  4036 TIP3 H1   HT     0.417000        1.0080           0
+    6908 WT1  4036 TIP3 H2   HT     0.417000        1.0080           0
+    6909 WT1  4037 TIP3 OH2  OT    -0.834000       15.9994           0
+    6910 WT1  4037 TIP3 H1   HT     0.417000        1.0080           0
+    6911 WT1  4037 TIP3 H2   HT     0.417000        1.0080           0
+    6912 WT1  4038 TIP3 OH2  OT    -0.834000       15.9994           0
+    6913 WT1  4038 TIP3 H1   HT     0.417000        1.0080           0
+    6914 WT1  4038 TIP3 H2   HT     0.417000        1.0080           0
+    6915 WT1  4039 TIP3 OH2  OT    -0.834000       15.9994           0
+    6916 WT1  4039 TIP3 H1   HT     0.417000        1.0080           0
+    6917 WT1  4039 TIP3 H2   HT     0.417000        1.0080           0
+    6918 WT1  4041 TIP3 OH2  OT    -0.834000       15.9994           0
+    6919 WT1  4041 TIP3 H1   HT     0.417000        1.0080           0
+    6920 WT1  4041 TIP3 H2   HT     0.417000        1.0080           0
+    6921 WT1  4042 TIP3 OH2  OT    -0.834000       15.9994           0
+    6922 WT1  4042 TIP3 H1   HT     0.417000        1.0080           0
+    6923 WT1  4042 TIP3 H2   HT     0.417000        1.0080           0
+    6924 WT1  4044 TIP3 OH2  OT    -0.834000       15.9994           0
+    6925 WT1  4044 TIP3 H1   HT     0.417000        1.0080           0
+    6926 WT1  4044 TIP3 H2   HT     0.417000        1.0080           0
+    6927 WT1  4046 TIP3 OH2  OT    -0.834000       15.9994           0
+    6928 WT1  4046 TIP3 H1   HT     0.417000        1.0080           0
+    6929 WT1  4046 TIP3 H2   HT     0.417000        1.0080           0
+    6930 WT1  4047 TIP3 OH2  OT    -0.834000       15.9994           0
+    6931 WT1  4047 TIP3 H1   HT     0.417000        1.0080           0
+    6932 WT1  4047 TIP3 H2   HT     0.417000        1.0080           0
+    6933 WT1  4053 TIP3 OH2  OT    -0.834000       15.9994           0
+    6934 WT1  4053 TIP3 H1   HT     0.417000        1.0080           0
+    6935 WT1  4053 TIP3 H2   HT     0.417000        1.0080           0
+    6936 WT1  4054 TIP3 OH2  OT    -0.834000       15.9994           0
+    6937 WT1  4054 TIP3 H1   HT     0.417000        1.0080           0
+    6938 WT1  4054 TIP3 H2   HT     0.417000        1.0080           0
+    6939 WT1  4055 TIP3 OH2  OT    -0.834000       15.9994           0
+    6940 WT1  4055 TIP3 H1   HT     0.417000        1.0080           0
+    6941 WT1  4055 TIP3 H2   HT     0.417000        1.0080           0
+    6942 WT1  4056 TIP3 OH2  OT    -0.834000       15.9994           0
+    6943 WT1  4056 TIP3 H1   HT     0.417000        1.0080           0
+    6944 WT1  4056 TIP3 H2   HT     0.417000        1.0080           0
+    6945 WT1  4057 TIP3 OH2  OT    -0.834000       15.9994           0
+    6946 WT1  4057 TIP3 H1   HT     0.417000        1.0080           0
+    6947 WT1  4057 TIP3 H2   HT     0.417000        1.0080           0
+    6948 WT1  4059 TIP3 OH2  OT    -0.834000       15.9994           0
+    6949 WT1  4059 TIP3 H1   HT     0.417000        1.0080           0
+    6950 WT1  4059 TIP3 H2   HT     0.417000        1.0080           0
+    6951 WT1  4060 TIP3 OH2  OT    -0.834000       15.9994           0
+    6952 WT1  4060 TIP3 H1   HT     0.417000        1.0080           0
+    6953 WT1  4060 TIP3 H2   HT     0.417000        1.0080           0
+    6954 WT1  4062 TIP3 OH2  OT    -0.834000       15.9994           0
+    6955 WT1  4062 TIP3 H1   HT     0.417000        1.0080           0
+    6956 WT1  4062 TIP3 H2   HT     0.417000        1.0080           0
+    6957 WT1  4063 TIP3 OH2  OT    -0.834000       15.9994           0
+    6958 WT1  4063 TIP3 H1   HT     0.417000        1.0080           0
+    6959 WT1  4063 TIP3 H2   HT     0.417000        1.0080           0
+    6960 WT1  4064 TIP3 OH2  OT    -0.834000       15.9994           0
+    6961 WT1  4064 TIP3 H1   HT     0.417000        1.0080           0
+    6962 WT1  4064 TIP3 H2   HT     0.417000        1.0080           0
+    6963 WT1  4065 TIP3 OH2  OT    -0.834000       15.9994           0
+    6964 WT1  4065 TIP3 H1   HT     0.417000        1.0080           0
+    6965 WT1  4065 TIP3 H2   HT     0.417000        1.0080           0
+    6966 WT1  4066 TIP3 OH2  OT    -0.834000       15.9994           0
+    6967 WT1  4066 TIP3 H1   HT     0.417000        1.0080           0
+    6968 WT1  4066 TIP3 H2   HT     0.417000        1.0080           0
+    6969 WT1  4072 TIP3 OH2  OT    -0.834000       15.9994           0
+    6970 WT1  4072 TIP3 H1   HT     0.417000        1.0080           0
+    6971 WT1  4072 TIP3 H2   HT     0.417000        1.0080           0
+    6972 WT1  4074 TIP3 OH2  OT    -0.834000       15.9994           0
+    6973 WT1  4074 TIP3 H1   HT     0.417000        1.0080           0
+    6974 WT1  4074 TIP3 H2   HT     0.417000        1.0080           0
+    6975 WT1  4076 TIP3 OH2  OT    -0.834000       15.9994           0
+    6976 WT1  4076 TIP3 H1   HT     0.417000        1.0080           0
+    6977 WT1  4076 TIP3 H2   HT     0.417000        1.0080           0
+    6978 WT1  4077 TIP3 OH2  OT    -0.834000       15.9994           0
+    6979 WT1  4077 TIP3 H1   HT     0.417000        1.0080           0
+    6980 WT1  4077 TIP3 H2   HT     0.417000        1.0080           0
+    6981 WT1  4080 TIP3 OH2  OT    -0.834000       15.9994           0
+    6982 WT1  4080 TIP3 H1   HT     0.417000        1.0080           0
+    6983 WT1  4080 TIP3 H2   HT     0.417000        1.0080           0
+    6984 WT1  4082 TIP3 OH2  OT    -0.834000       15.9994           0
+    6985 WT1  4082 TIP3 H1   HT     0.417000        1.0080           0
+    6986 WT1  4082 TIP3 H2   HT     0.417000        1.0080           0
+    6987 WT1  4084 TIP3 OH2  OT    -0.834000       15.9994           0
+    6988 WT1  4084 TIP3 H1   HT     0.417000        1.0080           0
+    6989 WT1  4084 TIP3 H2   HT     0.417000        1.0080           0
+    6990 WT1  4085 TIP3 OH2  OT    -0.834000       15.9994           0
+    6991 WT1  4085 TIP3 H1   HT     0.417000        1.0080           0
+    6992 WT1  4085 TIP3 H2   HT     0.417000        1.0080           0
+    6993 WT1  4086 TIP3 OH2  OT    -0.834000       15.9994           0
+    6994 WT1  4086 TIP3 H1   HT     0.417000        1.0080           0
+    6995 WT1  4086 TIP3 H2   HT     0.417000        1.0080           0
+    6996 WT1  4088 TIP3 OH2  OT    -0.834000       15.9994           0
+    6997 WT1  4088 TIP3 H1   HT     0.417000        1.0080           0
+    6998 WT1  4088 TIP3 H2   HT     0.417000        1.0080           0
+    6999 WT1  4089 TIP3 OH2  OT    -0.834000       15.9994           0
+    7000 WT1  4089 TIP3 H1   HT     0.417000        1.0080           0
+    7001 WT1  4089 TIP3 H2   HT     0.417000        1.0080           0
+    7002 WT1  4091 TIP3 OH2  OT    -0.834000       15.9994           0
+    7003 WT1  4091 TIP3 H1   HT     0.417000        1.0080           0
+    7004 WT1  4091 TIP3 H2   HT     0.417000        1.0080           0
+    7005 WT1  4093 TIP3 OH2  OT    -0.834000       15.9994           0
+    7006 WT1  4093 TIP3 H1   HT     0.417000        1.0080           0
+    7007 WT1  4093 TIP3 H2   HT     0.417000        1.0080           0
+    7008 WT1  4096 TIP3 OH2  OT    -0.834000       15.9994           0
+    7009 WT1  4096 TIP3 H1   HT     0.417000        1.0080           0
+    7010 WT1  4096 TIP3 H2   HT     0.417000        1.0080           0
+    7011 WT1  4097 TIP3 OH2  OT    -0.834000       15.9994           0
+    7012 WT1  4097 TIP3 H1   HT     0.417000        1.0080           0
+    7013 WT1  4097 TIP3 H2   HT     0.417000        1.0080           0
+    7014 WT1  4098 TIP3 OH2  OT    -0.834000       15.9994           0
+    7015 WT1  4098 TIP3 H1   HT     0.417000        1.0080           0
+    7016 WT1  4098 TIP3 H2   HT     0.417000        1.0080           0
+    7017 WT1  4099 TIP3 OH2  OT    -0.834000       15.9994           0
+    7018 WT1  4099 TIP3 H1   HT     0.417000        1.0080           0
+    7019 WT1  4099 TIP3 H2   HT     0.417000        1.0080           0
+    7020 WT1  4100 TIP3 OH2  OT    -0.834000       15.9994           0
+    7021 WT1  4100 TIP3 H1   HT     0.417000        1.0080           0
+    7022 WT1  4100 TIP3 H2   HT     0.417000        1.0080           0
+    7023 WT1  4101 TIP3 OH2  OT    -0.834000       15.9994           0
+    7024 WT1  4101 TIP3 H1   HT     0.417000        1.0080           0
+    7025 WT1  4101 TIP3 H2   HT     0.417000        1.0080           0
+    7026 WT1  4103 TIP3 OH2  OT    -0.834000       15.9994           0
+    7027 WT1  4103 TIP3 H1   HT     0.417000        1.0080           0
+    7028 WT1  4103 TIP3 H2   HT     0.417000        1.0080           0
+    7029 WT1  4104 TIP3 OH2  OT    -0.834000       15.9994           0
+    7030 WT1  4104 TIP3 H1   HT     0.417000        1.0080           0
+    7031 WT1  4104 TIP3 H2   HT     0.417000        1.0080           0
+    7032 WT1  4105 TIP3 OH2  OT    -0.834000       15.9994           0
+    7033 WT1  4105 TIP3 H1   HT     0.417000        1.0080           0
+    7034 WT1  4105 TIP3 H2   HT     0.417000        1.0080           0
+    7035 WT1  4106 TIP3 OH2  OT    -0.834000       15.9994           0
+    7036 WT1  4106 TIP3 H1   HT     0.417000        1.0080           0
+    7037 WT1  4106 TIP3 H2   HT     0.417000        1.0080           0
+    7038 WT1  4107 TIP3 OH2  OT    -0.834000       15.9994           0
+    7039 WT1  4107 TIP3 H1   HT     0.417000        1.0080           0
+    7040 WT1  4107 TIP3 H2   HT     0.417000        1.0080           0
+    7041 WT1  4109 TIP3 OH2  OT    -0.834000       15.9994           0
+    7042 WT1  4109 TIP3 H1   HT     0.417000        1.0080           0
+    7043 WT1  4109 TIP3 H2   HT     0.417000        1.0080           0
+    7044 WT1  4110 TIP3 OH2  OT    -0.834000       15.9994           0
+    7045 WT1  4110 TIP3 H1   HT     0.417000        1.0080           0
+    7046 WT1  4110 TIP3 H2   HT     0.417000        1.0080           0
+    7047 WT1  4111 TIP3 OH2  OT    -0.834000       15.9994           0
+    7048 WT1  4111 TIP3 H1   HT     0.417000        1.0080           0
+    7049 WT1  4111 TIP3 H2   HT     0.417000        1.0080           0
+    7050 WT1  4116 TIP3 OH2  OT    -0.834000       15.9994           0
+    7051 WT1  4116 TIP3 H1   HT     0.417000        1.0080           0
+    7052 WT1  4116 TIP3 H2   HT     0.417000        1.0080           0
+    7053 WT1  4119 TIP3 OH2  OT    -0.834000       15.9994           0
+    7054 WT1  4119 TIP3 H1   HT     0.417000        1.0080           0
+    7055 WT1  4119 TIP3 H2   HT     0.417000        1.0080           0
+    7056 WT1  4120 TIP3 OH2  OT    -0.834000       15.9994           0
+    7057 WT1  4120 TIP3 H1   HT     0.417000        1.0080           0
+    7058 WT1  4120 TIP3 H2   HT     0.417000        1.0080           0
+    7059 WT1  4121 TIP3 OH2  OT    -0.834000       15.9994           0
+    7060 WT1  4121 TIP3 H1   HT     0.417000        1.0080           0
+    7061 WT1  4121 TIP3 H2   HT     0.417000        1.0080           0
+    7062 WT1  4122 TIP3 OH2  OT    -0.834000       15.9994           0
+    7063 WT1  4122 TIP3 H1   HT     0.417000        1.0080           0
+    7064 WT1  4122 TIP3 H2   HT     0.417000        1.0080           0
+    7065 WT1  4123 TIP3 OH2  OT    -0.834000       15.9994           0
+    7066 WT1  4123 TIP3 H1   HT     0.417000        1.0080           0
+    7067 WT1  4123 TIP3 H2   HT     0.417000        1.0080           0
+    7068 WT1  4124 TIP3 OH2  OT    -0.834000       15.9994           0
+    7069 WT1  4124 TIP3 H1   HT     0.417000        1.0080           0
+    7070 WT1  4124 TIP3 H2   HT     0.417000        1.0080           0
+    7071 WT1  4126 TIP3 OH2  OT    -0.834000       15.9994           0
+    7072 WT1  4126 TIP3 H1   HT     0.417000        1.0080           0
+    7073 WT1  4126 TIP3 H2   HT     0.417000        1.0080           0
+    7074 WT1  4127 TIP3 OH2  OT    -0.834000       15.9994           0
+    7075 WT1  4127 TIP3 H1   HT     0.417000        1.0080           0
+    7076 WT1  4127 TIP3 H2   HT     0.417000        1.0080           0
+    7077 WT1  4129 TIP3 OH2  OT    -0.834000       15.9994           0
+    7078 WT1  4129 TIP3 H1   HT     0.417000        1.0080           0
+    7079 WT1  4129 TIP3 H2   HT     0.417000        1.0080           0
+    7080 WT1  4131 TIP3 OH2  OT    -0.834000       15.9994           0
+    7081 WT1  4131 TIP3 H1   HT     0.417000        1.0080           0
+    7082 WT1  4131 TIP3 H2   HT     0.417000        1.0080           0
+    7083 WT1  4138 TIP3 OH2  OT    -0.834000       15.9994           0
+    7084 WT1  4138 TIP3 H1   HT     0.417000        1.0080           0
+    7085 WT1  4138 TIP3 H2   HT     0.417000        1.0080           0
+    7086 WT1  4139 TIP3 OH2  OT    -0.834000       15.9994           0
+    7087 WT1  4139 TIP3 H1   HT     0.417000        1.0080           0
+    7088 WT1  4139 TIP3 H2   HT     0.417000        1.0080           0
+    7089 WT1  4141 TIP3 OH2  OT    -0.834000       15.9994           0
+    7090 WT1  4141 TIP3 H1   HT     0.417000        1.0080           0
+    7091 WT1  4141 TIP3 H2   HT     0.417000        1.0080           0
+    7092 WT1  4142 TIP3 OH2  OT    -0.834000       15.9994           0
+    7093 WT1  4142 TIP3 H1   HT     0.417000        1.0080           0
+    7094 WT1  4142 TIP3 H2   HT     0.417000        1.0080           0
+    7095 WT1  4143 TIP3 OH2  OT    -0.834000       15.9994           0
+    7096 WT1  4143 TIP3 H1   HT     0.417000        1.0080           0
+    7097 WT1  4143 TIP3 H2   HT     0.417000        1.0080           0
+    7098 WT1  4144 TIP3 OH2  OT    -0.834000       15.9994           0
+    7099 WT1  4144 TIP3 H1   HT     0.417000        1.0080           0
+    7100 WT1  4144 TIP3 H2   HT     0.417000        1.0080           0
+    7101 WT1  4145 TIP3 OH2  OT    -0.834000       15.9994           0
+    7102 WT1  4145 TIP3 H1   HT     0.417000        1.0080           0
+    7103 WT1  4145 TIP3 H2   HT     0.417000        1.0080           0
+    7104 WT1  4146 TIP3 OH2  OT    -0.834000       15.9994           0
+    7105 WT1  4146 TIP3 H1   HT     0.417000        1.0080           0
+    7106 WT1  4146 TIP3 H2   HT     0.417000        1.0080           0
+    7107 WT1  4148 TIP3 OH2  OT    -0.834000       15.9994           0
+    7108 WT1  4148 TIP3 H1   HT     0.417000        1.0080           0
+    7109 WT1  4148 TIP3 H2   HT     0.417000        1.0080           0
+    7110 WT1  4150 TIP3 OH2  OT    -0.834000       15.9994           0
+    7111 WT1  4150 TIP3 H1   HT     0.417000        1.0080           0
+    7112 WT1  4150 TIP3 H2   HT     0.417000        1.0080           0
+    7113 WT1  4151 TIP3 OH2  OT    -0.834000       15.9994           0
+    7114 WT1  4151 TIP3 H1   HT     0.417000        1.0080           0
+    7115 WT1  4151 TIP3 H2   HT     0.417000        1.0080           0
+    7116 WT1  4152 TIP3 OH2  OT    -0.834000       15.9994           0
+    7117 WT1  4152 TIP3 H1   HT     0.417000        1.0080           0
+    7118 WT1  4152 TIP3 H2   HT     0.417000        1.0080           0
+    7119 WT1  4157 TIP3 OH2  OT    -0.834000       15.9994           0
+    7120 WT1  4157 TIP3 H1   HT     0.417000        1.0080           0
+    7121 WT1  4157 TIP3 H2   HT     0.417000        1.0080           0
+    7122 WT1  4158 TIP3 OH2  OT    -0.834000       15.9994           0
+    7123 WT1  4158 TIP3 H1   HT     0.417000        1.0080           0
+    7124 WT1  4158 TIP3 H2   HT     0.417000        1.0080           0
+    7125 WT1  4159 TIP3 OH2  OT    -0.834000       15.9994           0
+    7126 WT1  4159 TIP3 H1   HT     0.417000        1.0080           0
+    7127 WT1  4159 TIP3 H2   HT     0.417000        1.0080           0
+    7128 WT1  4161 TIP3 OH2  OT    -0.834000       15.9994           0
+    7129 WT1  4161 TIP3 H1   HT     0.417000        1.0080           0
+    7130 WT1  4161 TIP3 H2   HT     0.417000        1.0080           0
+    7131 WT1  4164 TIP3 OH2  OT    -0.834000       15.9994           0
+    7132 WT1  4164 TIP3 H1   HT     0.417000        1.0080           0
+    7133 WT1  4164 TIP3 H2   HT     0.417000        1.0080           0
+    7134 WT1  4165 TIP3 OH2  OT    -0.834000       15.9994           0
+    7135 WT1  4165 TIP3 H1   HT     0.417000        1.0080           0
+    7136 WT1  4165 TIP3 H2   HT     0.417000        1.0080           0
+    7137 WT1  4166 TIP3 OH2  OT    -0.834000       15.9994           0
+    7138 WT1  4166 TIP3 H1   HT     0.417000        1.0080           0
+    7139 WT1  4166 TIP3 H2   HT     0.417000        1.0080           0
+    7140 WT1  4168 TIP3 OH2  OT    -0.834000       15.9994           0
+    7141 WT1  4168 TIP3 H1   HT     0.417000        1.0080           0
+    7142 WT1  4168 TIP3 H2   HT     0.417000        1.0080           0
+    7143 WT1  4170 TIP3 OH2  OT    -0.834000       15.9994           0
+    7144 WT1  4170 TIP3 H1   HT     0.417000        1.0080           0
+    7145 WT1  4170 TIP3 H2   HT     0.417000        1.0080           0
+    7146 WT1  4171 TIP3 OH2  OT    -0.834000       15.9994           0
+    7147 WT1  4171 TIP3 H1   HT     0.417000        1.0080           0
+    7148 WT1  4171 TIP3 H2   HT     0.417000        1.0080           0
+    7149 WT1  4179 TIP3 OH2  OT    -0.834000       15.9994           0
+    7150 WT1  4179 TIP3 H1   HT     0.417000        1.0080           0
+    7151 WT1  4179 TIP3 H2   HT     0.417000        1.0080           0
+    7152 WT1  4181 TIP3 OH2  OT    -0.834000       15.9994           0
+    7153 WT1  4181 TIP3 H1   HT     0.417000        1.0080           0
+    7154 WT1  4181 TIP3 H2   HT     0.417000        1.0080           0
+    7155 WT1  4182 TIP3 OH2  OT    -0.834000       15.9994           0
+    7156 WT1  4182 TIP3 H1   HT     0.417000        1.0080           0
+    7157 WT1  4182 TIP3 H2   HT     0.417000        1.0080           0
+    7158 WT1  4183 TIP3 OH2  OT    -0.834000       15.9994           0
+    7159 WT1  4183 TIP3 H1   HT     0.417000        1.0080           0
+    7160 WT1  4183 TIP3 H2   HT     0.417000        1.0080           0
+    7161 WT1  4184 TIP3 OH2  OT    -0.834000       15.9994           0
+    7162 WT1  4184 TIP3 H1   HT     0.417000        1.0080           0
+    7163 WT1  4184 TIP3 H2   HT     0.417000        1.0080           0
+    7164 WT1  4185 TIP3 OH2  OT    -0.834000       15.9994           0
+    7165 WT1  4185 TIP3 H1   HT     0.417000        1.0080           0
+    7166 WT1  4185 TIP3 H2   HT     0.417000        1.0080           0
+    7167 WT1  4188 TIP3 OH2  OT    -0.834000       15.9994           0
+    7168 WT1  4188 TIP3 H1   HT     0.417000        1.0080           0
+    7169 WT1  4188 TIP3 H2   HT     0.417000        1.0080           0
+    7170 WT1  4190 TIP3 OH2  OT    -0.834000       15.9994           0
+    7171 WT1  4190 TIP3 H1   HT     0.417000        1.0080           0
+    7172 WT1  4190 TIP3 H2   HT     0.417000        1.0080           0
+    7173 WT1  4191 TIP3 OH2  OT    -0.834000       15.9994           0
+    7174 WT1  4191 TIP3 H1   HT     0.417000        1.0080           0
+    7175 WT1  4191 TIP3 H2   HT     0.417000        1.0080           0
+    7176 WT1  4194 TIP3 OH2  OT    -0.834000       15.9994           0
+    7177 WT1  4194 TIP3 H1   HT     0.417000        1.0080           0
+    7178 WT1  4194 TIP3 H2   HT     0.417000        1.0080           0
+    7179 WT1  4198 TIP3 OH2  OT    -0.834000       15.9994           0
+    7180 WT1  4198 TIP3 H1   HT     0.417000        1.0080           0
+    7181 WT1  4198 TIP3 H2   HT     0.417000        1.0080           0
+    7182 WT1  4200 TIP3 OH2  OT    -0.834000       15.9994           0
+    7183 WT1  4200 TIP3 H1   HT     0.417000        1.0080           0
+    7184 WT1  4200 TIP3 H2   HT     0.417000        1.0080           0
+    7185 WT1  4201 TIP3 OH2  OT    -0.834000       15.9994           0
+    7186 WT1  4201 TIP3 H1   HT     0.417000        1.0080           0
+    7187 WT1  4201 TIP3 H2   HT     0.417000        1.0080           0
+    7188 WT1  4202 TIP3 OH2  OT    -0.834000       15.9994           0
+    7189 WT1  4202 TIP3 H1   HT     0.417000        1.0080           0
+    7190 WT1  4202 TIP3 H2   HT     0.417000        1.0080           0
+    7191 WT1  4206 TIP3 OH2  OT    -0.834000       15.9994           0
+    7192 WT1  4206 TIP3 H1   HT     0.417000        1.0080           0
+    7193 WT1  4206 TIP3 H2   HT     0.417000        1.0080           0
+    7194 WT1  4207 TIP3 OH2  OT    -0.834000       15.9994           0
+    7195 WT1  4207 TIP3 H1   HT     0.417000        1.0080           0
+    7196 WT1  4207 TIP3 H2   HT     0.417000        1.0080           0
+    7197 WT1  4208 TIP3 OH2  OT    -0.834000       15.9994           0
+    7198 WT1  4208 TIP3 H1   HT     0.417000        1.0080           0
+    7199 WT1  4208 TIP3 H2   HT     0.417000        1.0080           0
+    7200 WT1  4209 TIP3 OH2  OT    -0.834000       15.9994           0
+    7201 WT1  4209 TIP3 H1   HT     0.417000        1.0080           0
+    7202 WT1  4209 TIP3 H2   HT     0.417000        1.0080           0
+    7203 WT1  4210 TIP3 OH2  OT    -0.834000       15.9994           0
+    7204 WT1  4210 TIP3 H1   HT     0.417000        1.0080           0
+    7205 WT1  4210 TIP3 H2   HT     0.417000        1.0080           0
+    7206 WT1  4211 TIP3 OH2  OT    -0.834000       15.9994           0
+    7207 WT1  4211 TIP3 H1   HT     0.417000        1.0080           0
+    7208 WT1  4211 TIP3 H2   HT     0.417000        1.0080           0
+    7209 WT1  4212 TIP3 OH2  OT    -0.834000       15.9994           0
+    7210 WT1  4212 TIP3 H1   HT     0.417000        1.0080           0
+    7211 WT1  4212 TIP3 H2   HT     0.417000        1.0080           0
+    7212 WT1  4213 TIP3 OH2  OT    -0.834000       15.9994           0
+    7213 WT1  4213 TIP3 H1   HT     0.417000        1.0080           0
+    7214 WT1  4213 TIP3 H2   HT     0.417000        1.0080           0
+    7215 WT1  4214 TIP3 OH2  OT    -0.834000       15.9994           0
+    7216 WT1  4214 TIP3 H1   HT     0.417000        1.0080           0
+    7217 WT1  4214 TIP3 H2   HT     0.417000        1.0080           0
+    7218 WT1  4215 TIP3 OH2  OT    -0.834000       15.9994           0
+    7219 WT1  4215 TIP3 H1   HT     0.417000        1.0080           0
+    7220 WT1  4215 TIP3 H2   HT     0.417000        1.0080           0
+    7221 WT1  4216 TIP3 OH2  OT    -0.834000       15.9994           0
+    7222 WT1  4216 TIP3 H1   HT     0.417000        1.0080           0
+    7223 WT1  4216 TIP3 H2   HT     0.417000        1.0080           0
+    7224 WT1  4218 TIP3 OH2  OT    -0.834000       15.9994           0
+    7225 WT1  4218 TIP3 H1   HT     0.417000        1.0080           0
+    7226 WT1  4218 TIP3 H2   HT     0.417000        1.0080           0
+    7227 WT1  4219 TIP3 OH2  OT    -0.834000       15.9994           0
+    7228 WT1  4219 TIP3 H1   HT     0.417000        1.0080           0
+    7229 WT1  4219 TIP3 H2   HT     0.417000        1.0080           0
+    7230 WT1  4224 TIP3 OH2  OT    -0.834000       15.9994           0
+    7231 WT1  4224 TIP3 H1   HT     0.417000        1.0080           0
+    7232 WT1  4224 TIP3 H2   HT     0.417000        1.0080           0
+    7233 WT1  4225 TIP3 OH2  OT    -0.834000       15.9994           0
+    7234 WT1  4225 TIP3 H1   HT     0.417000        1.0080           0
+    7235 WT1  4225 TIP3 H2   HT     0.417000        1.0080           0
+    7236 WT1  4226 TIP3 OH2  OT    -0.834000       15.9994           0
+    7237 WT1  4226 TIP3 H1   HT     0.417000        1.0080           0
+    7238 WT1  4226 TIP3 H2   HT     0.417000        1.0080           0
+    7239 WT1  4227 TIP3 OH2  OT    -0.834000       15.9994           0
+    7240 WT1  4227 TIP3 H1   HT     0.417000        1.0080           0
+    7241 WT1  4227 TIP3 H2   HT     0.417000        1.0080           0
+    7242 WT1  4228 TIP3 OH2  OT    -0.834000       15.9994           0
+    7243 WT1  4228 TIP3 H1   HT     0.417000        1.0080           0
+    7244 WT1  4228 TIP3 H2   HT     0.417000        1.0080           0
+    7245 WT1  4229 TIP3 OH2  OT    -0.834000       15.9994           0
+    7246 WT1  4229 TIP3 H1   HT     0.417000        1.0080           0
+    7247 WT1  4229 TIP3 H2   HT     0.417000        1.0080           0
+    7248 WT1  4231 TIP3 OH2  OT    -0.834000       15.9994           0
+    7249 WT1  4231 TIP3 H1   HT     0.417000        1.0080           0
+    7250 WT1  4231 TIP3 H2   HT     0.417000        1.0080           0
+    7251 WT1  4232 TIP3 OH2  OT    -0.834000       15.9994           0
+    7252 WT1  4232 TIP3 H1   HT     0.417000        1.0080           0
+    7253 WT1  4232 TIP3 H2   HT     0.417000        1.0080           0
+    7254 WT1  4233 TIP3 OH2  OT    -0.834000       15.9994           0
+    7255 WT1  4233 TIP3 H1   HT     0.417000        1.0080           0
+    7256 WT1  4233 TIP3 H2   HT     0.417000        1.0080           0
+    7257 WT1  4234 TIP3 OH2  OT    -0.834000       15.9994           0
+    7258 WT1  4234 TIP3 H1   HT     0.417000        1.0080           0
+    7259 WT1  4234 TIP3 H2   HT     0.417000        1.0080           0
+    7260 WT1  4236 TIP3 OH2  OT    -0.834000       15.9994           0
+    7261 WT1  4236 TIP3 H1   HT     0.417000        1.0080           0
+    7262 WT1  4236 TIP3 H2   HT     0.417000        1.0080           0
+    7263 WT1  4245 TIP3 OH2  OT    -0.834000       15.9994           0
+    7264 WT1  4245 TIP3 H1   HT     0.417000        1.0080           0
+    7265 WT1  4245 TIP3 H2   HT     0.417000        1.0080           0
+    7266 WT1  4246 TIP3 OH2  OT    -0.834000       15.9994           0
+    7267 WT1  4246 TIP3 H1   HT     0.417000        1.0080           0
+    7268 WT1  4246 TIP3 H2   HT     0.417000        1.0080           0
+    7269 WT1  4247 TIP3 OH2  OT    -0.834000       15.9994           0
+    7270 WT1  4247 TIP3 H1   HT     0.417000        1.0080           0
+    7271 WT1  4247 TIP3 H2   HT     0.417000        1.0080           0
+    7272 WT1  4248 TIP3 OH2  OT    -0.834000       15.9994           0
+    7273 WT1  4248 TIP3 H1   HT     0.417000        1.0080           0
+    7274 WT1  4248 TIP3 H2   HT     0.417000        1.0080           0
+    7275 WT1  4249 TIP3 OH2  OT    -0.834000       15.9994           0
+    7276 WT1  4249 TIP3 H1   HT     0.417000        1.0080           0
+    7277 WT1  4249 TIP3 H2   HT     0.417000        1.0080           0
+    7278 WT1  4250 TIP3 OH2  OT    -0.834000       15.9994           0
+    7279 WT1  4250 TIP3 H1   HT     0.417000        1.0080           0
+    7280 WT1  4250 TIP3 H2   HT     0.417000        1.0080           0
+    7281 WT1  4251 TIP3 OH2  OT    -0.834000       15.9994           0
+    7282 WT1  4251 TIP3 H1   HT     0.417000        1.0080           0
+    7283 WT1  4251 TIP3 H2   HT     0.417000        1.0080           0
+    7284 WT1  4252 TIP3 OH2  OT    -0.834000       15.9994           0
+    7285 WT1  4252 TIP3 H1   HT     0.417000        1.0080           0
+    7286 WT1  4252 TIP3 H2   HT     0.417000        1.0080           0
+    7287 WT1  4254 TIP3 OH2  OT    -0.834000       15.9994           0
+    7288 WT1  4254 TIP3 H1   HT     0.417000        1.0080           0
+    7289 WT1  4254 TIP3 H2   HT     0.417000        1.0080           0
+    7290 WT1  4255 TIP3 OH2  OT    -0.834000       15.9994           0
+    7291 WT1  4255 TIP3 H1   HT     0.417000        1.0080           0
+    7292 WT1  4255 TIP3 H2   HT     0.417000        1.0080           0
+    7293 WT1  4260 TIP3 OH2  OT    -0.834000       15.9994           0
+    7294 WT1  4260 TIP3 H1   HT     0.417000        1.0080           0
+    7295 WT1  4260 TIP3 H2   HT     0.417000        1.0080           0
+    7296 WT1  4262 TIP3 OH2  OT    -0.834000       15.9994           0
+    7297 WT1  4262 TIP3 H1   HT     0.417000        1.0080           0
+    7298 WT1  4262 TIP3 H2   HT     0.417000        1.0080           0
+    7299 WT1  4264 TIP3 OH2  OT    -0.834000       15.9994           0
+    7300 WT1  4264 TIP3 H1   HT     0.417000        1.0080           0
+    7301 WT1  4264 TIP3 H2   HT     0.417000        1.0080           0
+    7302 WT1  4266 TIP3 OH2  OT    -0.834000       15.9994           0
+    7303 WT1  4266 TIP3 H1   HT     0.417000        1.0080           0
+    7304 WT1  4266 TIP3 H2   HT     0.417000        1.0080           0
+    7305 WT1  4267 TIP3 OH2  OT    -0.834000       15.9994           0
+    7306 WT1  4267 TIP3 H1   HT     0.417000        1.0080           0
+    7307 WT1  4267 TIP3 H2   HT     0.417000        1.0080           0
+    7308 WT1  4268 TIP3 OH2  OT    -0.834000       15.9994           0
+    7309 WT1  4268 TIP3 H1   HT     0.417000        1.0080           0
+    7310 WT1  4268 TIP3 H2   HT     0.417000        1.0080           0
+    7311 WT1  4269 TIP3 OH2  OT    -0.834000       15.9994           0
+    7312 WT1  4269 TIP3 H1   HT     0.417000        1.0080           0
+    7313 WT1  4269 TIP3 H2   HT     0.417000        1.0080           0
+    7314 WT1  4270 TIP3 OH2  OT    -0.834000       15.9994           0
+    7315 WT1  4270 TIP3 H1   HT     0.417000        1.0080           0
+    7316 WT1  4270 TIP3 H2   HT     0.417000        1.0080           0
+    7317 WT1  4271 TIP3 OH2  OT    -0.834000       15.9994           0
+    7318 WT1  4271 TIP3 H1   HT     0.417000        1.0080           0
+    7319 WT1  4271 TIP3 H2   HT     0.417000        1.0080           0
+    7320 WT1  4272 TIP3 OH2  OT    -0.834000       15.9994           0
+    7321 WT1  4272 TIP3 H1   HT     0.417000        1.0080           0
+    7322 WT1  4272 TIP3 H2   HT     0.417000        1.0080           0
+    7323 WT1  4274 TIP3 OH2  OT    -0.834000       15.9994           0
+    7324 WT1  4274 TIP3 H1   HT     0.417000        1.0080           0
+    7325 WT1  4274 TIP3 H2   HT     0.417000        1.0080           0
+    7326 WT1  4275 TIP3 OH2  OT    -0.834000       15.9994           0
+    7327 WT1  4275 TIP3 H1   HT     0.417000        1.0080           0
+    7328 WT1  4275 TIP3 H2   HT     0.417000        1.0080           0
+    7329 WT1  4277 TIP3 OH2  OT    -0.834000       15.9994           0
+    7330 WT1  4277 TIP3 H1   HT     0.417000        1.0080           0
+    7331 WT1  4277 TIP3 H2   HT     0.417000        1.0080           0
+    7332 WT1  4278 TIP3 OH2  OT    -0.834000       15.9994           0
+    7333 WT1  4278 TIP3 H1   HT     0.417000        1.0080           0
+    7334 WT1  4278 TIP3 H2   HT     0.417000        1.0080           0
+    7335 WT1  4282 TIP3 OH2  OT    -0.834000       15.9994           0
+    7336 WT1  4282 TIP3 H1   HT     0.417000        1.0080           0
+    7337 WT1  4282 TIP3 H2   HT     0.417000        1.0080           0
+    7338 WT1  4287 TIP3 OH2  OT    -0.834000       15.9994           0
+    7339 WT1  4287 TIP3 H1   HT     0.417000        1.0080           0
+    7340 WT1  4287 TIP3 H2   HT     0.417000        1.0080           0
+    7341 WT1  4288 TIP3 OH2  OT    -0.834000       15.9994           0
+    7342 WT1  4288 TIP3 H1   HT     0.417000        1.0080           0
+    7343 WT1  4288 TIP3 H2   HT     0.417000        1.0080           0
+    7344 WT1  4289 TIP3 OH2  OT    -0.834000       15.9994           0
+    7345 WT1  4289 TIP3 H1   HT     0.417000        1.0080           0
+    7346 WT1  4289 TIP3 H2   HT     0.417000        1.0080           0
+    7347 WT1  4290 TIP3 OH2  OT    -0.834000       15.9994           0
+    7348 WT1  4290 TIP3 H1   HT     0.417000        1.0080           0
+    7349 WT1  4290 TIP3 H2   HT     0.417000        1.0080           0
+    7350 WT1  4291 TIP3 OH2  OT    -0.834000       15.9994           0
+    7351 WT1  4291 TIP3 H1   HT     0.417000        1.0080           0
+    7352 WT1  4291 TIP3 H2   HT     0.417000        1.0080           0
+    7353 WT1  4292 TIP3 OH2  OT    -0.834000       15.9994           0
+    7354 WT1  4292 TIP3 H1   HT     0.417000        1.0080           0
+    7355 WT1  4292 TIP3 H2   HT     0.417000        1.0080           0
+    7356 WT1  4293 TIP3 OH2  OT    -0.834000       15.9994           0
+    7357 WT1  4293 TIP3 H1   HT     0.417000        1.0080           0
+    7358 WT1  4293 TIP3 H2   HT     0.417000        1.0080           0
+    7359 WT1  4294 TIP3 OH2  OT    -0.834000       15.9994           0
+    7360 WT1  4294 TIP3 H1   HT     0.417000        1.0080           0
+    7361 WT1  4294 TIP3 H2   HT     0.417000        1.0080           0
+    7362 WT1  4295 TIP3 OH2  OT    -0.834000       15.9994           0
+    7363 WT1  4295 TIP3 H1   HT     0.417000        1.0080           0
+    7364 WT1  4295 TIP3 H2   HT     0.417000        1.0080           0
+    7365 WT1  4296 TIP3 OH2  OT    -0.834000       15.9994           0
+    7366 WT1  4296 TIP3 H1   HT     0.417000        1.0080           0
+    7367 WT1  4296 TIP3 H2   HT     0.417000        1.0080           0
+    7368 WT1  4297 TIP3 OH2  OT    -0.834000       15.9994           0
+    7369 WT1  4297 TIP3 H1   HT     0.417000        1.0080           0
+    7370 WT1  4297 TIP3 H2   HT     0.417000        1.0080           0
+    7371 WT1  4298 TIP3 OH2  OT    -0.834000       15.9994           0
+    7372 WT1  4298 TIP3 H1   HT     0.417000        1.0080           0
+    7373 WT1  4298 TIP3 H2   HT     0.417000        1.0080           0
+    7374 WT1  4304 TIP3 OH2  OT    -0.834000       15.9994           0
+    7375 WT1  4304 TIP3 H1   HT     0.417000        1.0080           0
+    7376 WT1  4304 TIP3 H2   HT     0.417000        1.0080           0
+    7377 WT1  4306 TIP3 OH2  OT    -0.834000       15.9994           0
+    7378 WT1  4306 TIP3 H1   HT     0.417000        1.0080           0
+    7379 WT1  4306 TIP3 H2   HT     0.417000        1.0080           0
+    7380 WT1  4307 TIP3 OH2  OT    -0.834000       15.9994           0
+    7381 WT1  4307 TIP3 H1   HT     0.417000        1.0080           0
+    7382 WT1  4307 TIP3 H2   HT     0.417000        1.0080           0
+    7383 WT1  4308 TIP3 OH2  OT    -0.834000       15.9994           0
+    7384 WT1  4308 TIP3 H1   HT     0.417000        1.0080           0
+    7385 WT1  4308 TIP3 H2   HT     0.417000        1.0080           0
+    7386 WT1  4309 TIP3 OH2  OT    -0.834000       15.9994           0
+    7387 WT1  4309 TIP3 H1   HT     0.417000        1.0080           0
+    7388 WT1  4309 TIP3 H2   HT     0.417000        1.0080           0
+    7389 WT1  4310 TIP3 OH2  OT    -0.834000       15.9994           0
+    7390 WT1  4310 TIP3 H1   HT     0.417000        1.0080           0
+    7391 WT1  4310 TIP3 H2   HT     0.417000        1.0080           0
+    7392 WT1  4311 TIP3 OH2  OT    -0.834000       15.9994           0
+    7393 WT1  4311 TIP3 H1   HT     0.417000        1.0080           0
+    7394 WT1  4311 TIP3 H2   HT     0.417000        1.0080           0
+    7395 WT1  4312 TIP3 OH2  OT    -0.834000       15.9994           0
+    7396 WT1  4312 TIP3 H1   HT     0.417000        1.0080           0
+    7397 WT1  4312 TIP3 H2   HT     0.417000        1.0080           0
+    7398 WT1  4314 TIP3 OH2  OT    -0.834000       15.9994           0
+    7399 WT1  4314 TIP3 H1   HT     0.417000        1.0080           0
+    7400 WT1  4314 TIP3 H2   HT     0.417000        1.0080           0
+    7401 WT1  4315 TIP3 OH2  OT    -0.834000       15.9994           0
+    7402 WT1  4315 TIP3 H1   HT     0.417000        1.0080           0
+    7403 WT1  4315 TIP3 H2   HT     0.417000        1.0080           0
+    7404 WT1  4316 TIP3 OH2  OT    -0.834000       15.9994           0
+    7405 WT1  4316 TIP3 H1   HT     0.417000        1.0080           0
+    7406 WT1  4316 TIP3 H2   HT     0.417000        1.0080           0
+    7407 WT1  4317 TIP3 OH2  OT    -0.834000       15.9994           0
+    7408 WT1  4317 TIP3 H1   HT     0.417000        1.0080           0
+    7409 WT1  4317 TIP3 H2   HT     0.417000        1.0080           0
+    7410 WT1  4318 TIP3 OH2  OT    -0.834000       15.9994           0
+    7411 WT1  4318 TIP3 H1   HT     0.417000        1.0080           0
+    7412 WT1  4318 TIP3 H2   HT     0.417000        1.0080           0
+    7413 WT1  4320 TIP3 OH2  OT    -0.834000       15.9994           0
+    7414 WT1  4320 TIP3 H1   HT     0.417000        1.0080           0
+    7415 WT1  4320 TIP3 H2   HT     0.417000        1.0080           0
+    7416 WT1  4321 TIP3 OH2  OT    -0.834000       15.9994           0
+    7417 WT1  4321 TIP3 H1   HT     0.417000        1.0080           0
+    7418 WT1  4321 TIP3 H2   HT     0.417000        1.0080           0
+    7419 WT1  4322 TIP3 OH2  OT    -0.834000       15.9994           0
+    7420 WT1  4322 TIP3 H1   HT     0.417000        1.0080           0
+    7421 WT1  4322 TIP3 H2   HT     0.417000        1.0080           0
+    7422 WT1  4324 TIP3 OH2  OT    -0.834000       15.9994           0
+    7423 WT1  4324 TIP3 H1   HT     0.417000        1.0080           0
+    7424 WT1  4324 TIP3 H2   HT     0.417000        1.0080           0
+    7425 WT1  4328 TIP3 OH2  OT    -0.834000       15.9994           0
+    7426 WT1  4328 TIP3 H1   HT     0.417000        1.0080           0
+    7427 WT1  4328 TIP3 H2   HT     0.417000        1.0080           0
+    7428 WT1  4329 TIP3 OH2  OT    -0.834000       15.9994           0
+    7429 WT1  4329 TIP3 H1   HT     0.417000        1.0080           0
+    7430 WT1  4329 TIP3 H2   HT     0.417000        1.0080           0
+    7431 WT1  4330 TIP3 OH2  OT    -0.834000       15.9994           0
+    7432 WT1  4330 TIP3 H1   HT     0.417000        1.0080           0
+    7433 WT1  4330 TIP3 H2   HT     0.417000        1.0080           0
+    7434 WT1  4331 TIP3 OH2  OT    -0.834000       15.9994           0
+    7435 WT1  4331 TIP3 H1   HT     0.417000        1.0080           0
+    7436 WT1  4331 TIP3 H2   HT     0.417000        1.0080           0
+    7437 WT1  4332 TIP3 OH2  OT    -0.834000       15.9994           0
+    7438 WT1  4332 TIP3 H1   HT     0.417000        1.0080           0
+    7439 WT1  4332 TIP3 H2   HT     0.417000        1.0080           0
+    7440 WT1  4333 TIP3 OH2  OT    -0.834000       15.9994           0
+    7441 WT1  4333 TIP3 H1   HT     0.417000        1.0080           0
+    7442 WT1  4333 TIP3 H2   HT     0.417000        1.0080           0
+    7443 WT1  4334 TIP3 OH2  OT    -0.834000       15.9994           0
+    7444 WT1  4334 TIP3 H1   HT     0.417000        1.0080           0
+    7445 WT1  4334 TIP3 H2   HT     0.417000        1.0080           0
+    7446 WT1  4335 TIP3 OH2  OT    -0.834000       15.9994           0
+    7447 WT1  4335 TIP3 H1   HT     0.417000        1.0080           0
+    7448 WT1  4335 TIP3 H2   HT     0.417000        1.0080           0
+    7449 WT1  4336 TIP3 OH2  OT    -0.834000       15.9994           0
+    7450 WT1  4336 TIP3 H1   HT     0.417000        1.0080           0
+    7451 WT1  4336 TIP3 H2   HT     0.417000        1.0080           0
+    7452 WT1  4337 TIP3 OH2  OT    -0.834000       15.9994           0
+    7453 WT1  4337 TIP3 H1   HT     0.417000        1.0080           0
+    7454 WT1  4337 TIP3 H2   HT     0.417000        1.0080           0
+    7455 WT1  4338 TIP3 OH2  OT    -0.834000       15.9994           0
+    7456 WT1  4338 TIP3 H1   HT     0.417000        1.0080           0
+    7457 WT1  4338 TIP3 H2   HT     0.417000        1.0080           0
+    7458 WT1  4339 TIP3 OH2  OT    -0.834000       15.9994           0
+    7459 WT1  4339 TIP3 H1   HT     0.417000        1.0080           0
+    7460 WT1  4339 TIP3 H2   HT     0.417000        1.0080           0
+    7461 WT1  4349 TIP3 OH2  OT    -0.834000       15.9994           0
+    7462 WT1  4349 TIP3 H1   HT     0.417000        1.0080           0
+    7463 WT1  4349 TIP3 H2   HT     0.417000        1.0080           0
+    7464 WT1  4350 TIP3 OH2  OT    -0.834000       15.9994           0
+    7465 WT1  4350 TIP3 H1   HT     0.417000        1.0080           0
+    7466 WT1  4350 TIP3 H2   HT     0.417000        1.0080           0
+    7467 WT1  4351 TIP3 OH2  OT    -0.834000       15.9994           0
+    7468 WT1  4351 TIP3 H1   HT     0.417000        1.0080           0
+    7469 WT1  4351 TIP3 H2   HT     0.417000        1.0080           0
+    7470 WT1  4352 TIP3 OH2  OT    -0.834000       15.9994           0
+    7471 WT1  4352 TIP3 H1   HT     0.417000        1.0080           0
+    7472 WT1  4352 TIP3 H2   HT     0.417000        1.0080           0
+    7473 WT1  4353 TIP3 OH2  OT    -0.834000       15.9994           0
+    7474 WT1  4353 TIP3 H1   HT     0.417000        1.0080           0
+    7475 WT1  4353 TIP3 H2   HT     0.417000        1.0080           0
+    7476 WT1  4354 TIP3 OH2  OT    -0.834000       15.9994           0
+    7477 WT1  4354 TIP3 H1   HT     0.417000        1.0080           0
+    7478 WT1  4354 TIP3 H2   HT     0.417000        1.0080           0
+    7479 WT1  4355 TIP3 OH2  OT    -0.834000       15.9994           0
+    7480 WT1  4355 TIP3 H1   HT     0.417000        1.0080           0
+    7481 WT1  4355 TIP3 H2   HT     0.417000        1.0080           0
+    7482 WT1  4356 TIP3 OH2  OT    -0.834000       15.9994           0
+    7483 WT1  4356 TIP3 H1   HT     0.417000        1.0080           0
+    7484 WT1  4356 TIP3 H2   HT     0.417000        1.0080           0
+    7485 WT1  4357 TIP3 OH2  OT    -0.834000       15.9994           0
+    7486 WT1  4357 TIP3 H1   HT     0.417000        1.0080           0
+    7487 WT1  4357 TIP3 H2   HT     0.417000        1.0080           0
+    7488 WT1  4358 TIP3 OH2  OT    -0.834000       15.9994           0
+    7489 WT1  4358 TIP3 H1   HT     0.417000        1.0080           0
+    7490 WT1  4358 TIP3 H2   HT     0.417000        1.0080           0
+    7491 WT1  4359 TIP3 OH2  OT    -0.834000       15.9994           0
+    7492 WT1  4359 TIP3 H1   HT     0.417000        1.0080           0
+    7493 WT1  4359 TIP3 H2   HT     0.417000        1.0080           0
+    7494 WT1  4360 TIP3 OH2  OT    -0.834000       15.9994           0
+    7495 WT1  4360 TIP3 H1   HT     0.417000        1.0080           0
+    7496 WT1  4360 TIP3 H2   HT     0.417000        1.0080           0
+    7497 WT1  4361 TIP3 OH2  OT    -0.834000       15.9994           0
+    7498 WT1  4361 TIP3 H1   HT     0.417000        1.0080           0
+    7499 WT1  4361 TIP3 H2   HT     0.417000        1.0080           0
+    7500 WT1  4362 TIP3 OH2  OT    -0.834000       15.9994           0
+    7501 WT1  4362 TIP3 H1   HT     0.417000        1.0080           0
+    7502 WT1  4362 TIP3 H2   HT     0.417000        1.0080           0
+    7503 WT1  4363 TIP3 OH2  OT    -0.834000       15.9994           0
+    7504 WT1  4363 TIP3 H1   HT     0.417000        1.0080           0
+    7505 WT1  4363 TIP3 H2   HT     0.417000        1.0080           0
+    7506 WT1  4371 TIP3 OH2  OT    -0.834000       15.9994           0
+    7507 WT1  4371 TIP3 H1   HT     0.417000        1.0080           0
+    7508 WT1  4371 TIP3 H2   HT     0.417000        1.0080           0
+    7509 WT1  4373 TIP3 OH2  OT    -0.834000       15.9994           0
+    7510 WT1  4373 TIP3 H1   HT     0.417000        1.0080           0
+    7511 WT1  4373 TIP3 H2   HT     0.417000        1.0080           0
+    7512 WT1  4375 TIP3 OH2  OT    -0.834000       15.9994           0
+    7513 WT1  4375 TIP3 H1   HT     0.417000        1.0080           0
+    7514 WT1  4375 TIP3 H2   HT     0.417000        1.0080           0
+    7515 WT1  4377 TIP3 OH2  OT    -0.834000       15.9994           0
+    7516 WT1  4377 TIP3 H1   HT     0.417000        1.0080           0
+    7517 WT1  4377 TIP3 H2   HT     0.417000        1.0080           0
+    7518 WT1  4378 TIP3 OH2  OT    -0.834000       15.9994           0
+    7519 WT1  4378 TIP3 H1   HT     0.417000        1.0080           0
+    7520 WT1  4378 TIP3 H2   HT     0.417000        1.0080           0
+    7521 WT1  4379 TIP3 OH2  OT    -0.834000       15.9994           0
+    7522 WT1  4379 TIP3 H1   HT     0.417000        1.0080           0
+    7523 WT1  4379 TIP3 H2   HT     0.417000        1.0080           0
+    7524 WT1  4380 TIP3 OH2  OT    -0.834000       15.9994           0
+    7525 WT1  4380 TIP3 H1   HT     0.417000        1.0080           0
+    7526 WT1  4380 TIP3 H2   HT     0.417000        1.0080           0
+    7527 WT1  4382 TIP3 OH2  OT    -0.834000       15.9994           0
+    7528 WT1  4382 TIP3 H1   HT     0.417000        1.0080           0
+    7529 WT1  4382 TIP3 H2   HT     0.417000        1.0080           0
+    7530 WT1  4383 TIP3 OH2  OT    -0.834000       15.9994           0
+    7531 WT1  4383 TIP3 H1   HT     0.417000        1.0080           0
+    7532 WT1  4383 TIP3 H2   HT     0.417000        1.0080           0
+    7533 WT1  4387 TIP3 OH2  OT    -0.834000       15.9994           0
+    7534 WT1  4387 TIP3 H1   HT     0.417000        1.0080           0
+    7535 WT1  4387 TIP3 H2   HT     0.417000        1.0080           0
+    7536 WT1  4391 TIP3 OH2  OT    -0.834000       15.9994           0
+    7537 WT1  4391 TIP3 H1   HT     0.417000        1.0080           0
+    7538 WT1  4391 TIP3 H2   HT     0.417000        1.0080           0
+    7539 WT1  4392 TIP3 OH2  OT    -0.834000       15.9994           0
+    7540 WT1  4392 TIP3 H1   HT     0.417000        1.0080           0
+    7541 WT1  4392 TIP3 H2   HT     0.417000        1.0080           0
+    7542 WT1  4393 TIP3 OH2  OT    -0.834000       15.9994           0
+    7543 WT1  4393 TIP3 H1   HT     0.417000        1.0080           0
+    7544 WT1  4393 TIP3 H2   HT     0.417000        1.0080           0
+    7545 WT1  4394 TIP3 OH2  OT    -0.834000       15.9994           0
+    7546 WT1  4394 TIP3 H1   HT     0.417000        1.0080           0
+    7547 WT1  4394 TIP3 H2   HT     0.417000        1.0080           0
+    7548 WT1  4395 TIP3 OH2  OT    -0.834000       15.9994           0
+    7549 WT1  4395 TIP3 H1   HT     0.417000        1.0080           0
+    7550 WT1  4395 TIP3 H2   HT     0.417000        1.0080           0
+    7551 WT1  4396 TIP3 OH2  OT    -0.834000       15.9994           0
+    7552 WT1  4396 TIP3 H1   HT     0.417000        1.0080           0
+    7553 WT1  4396 TIP3 H2   HT     0.417000        1.0080           0
+    7554 WT1  4397 TIP3 OH2  OT    -0.834000       15.9994           0
+    7555 WT1  4397 TIP3 H1   HT     0.417000        1.0080           0
+    7556 WT1  4397 TIP3 H2   HT     0.417000        1.0080           0
+    7557 WT1  4398 TIP3 OH2  OT    -0.834000       15.9994           0
+    7558 WT1  4398 TIP3 H1   HT     0.417000        1.0080           0
+    7559 WT1  4398 TIP3 H2   HT     0.417000        1.0080           0
+    7560 WT1  4400 TIP3 OH2  OT    -0.834000       15.9994           0
+    7561 WT1  4400 TIP3 H1   HT     0.417000        1.0080           0
+    7562 WT1  4400 TIP3 H2   HT     0.417000        1.0080           0
+    7563 WT1  4401 TIP3 OH2  OT    -0.834000       15.9994           0
+    7564 WT1  4401 TIP3 H1   HT     0.417000        1.0080           0
+    7565 WT1  4401 TIP3 H2   HT     0.417000        1.0080           0
+    7566 WT1  4402 TIP3 OH2  OT    -0.834000       15.9994           0
+    7567 WT1  4402 TIP3 H1   HT     0.417000        1.0080           0
+    7568 WT1  4402 TIP3 H2   HT     0.417000        1.0080           0
+    7569 WT1  4404 TIP3 OH2  OT    -0.834000       15.9994           0
+    7570 WT1  4404 TIP3 H1   HT     0.417000        1.0080           0
+    7571 WT1  4404 TIP3 H2   HT     0.417000        1.0080           0
+    7572 WT1  4406 TIP3 OH2  OT    -0.834000       15.9994           0
+    7573 WT1  4406 TIP3 H1   HT     0.417000        1.0080           0
+    7574 WT1  4406 TIP3 H2   HT     0.417000        1.0080           0
+    7575 WT1  4407 TIP3 OH2  OT    -0.834000       15.9994           0
+    7576 WT1  4407 TIP3 H1   HT     0.417000        1.0080           0
+    7577 WT1  4407 TIP3 H2   HT     0.417000        1.0080           0
+    7578 WT1  4411 TIP3 OH2  OT    -0.834000       15.9994           0
+    7579 WT1  4411 TIP3 H1   HT     0.417000        1.0080           0
+    7580 WT1  4411 TIP3 H2   HT     0.417000        1.0080           0
+    7581 WT1  4413 TIP3 OH2  OT    -0.834000       15.9994           0
+    7582 WT1  4413 TIP3 H1   HT     0.417000        1.0080           0
+    7583 WT1  4413 TIP3 H2   HT     0.417000        1.0080           0
+    7584 WT1  4414 TIP3 OH2  OT    -0.834000       15.9994           0
+    7585 WT1  4414 TIP3 H1   HT     0.417000        1.0080           0
+    7586 WT1  4414 TIP3 H2   HT     0.417000        1.0080           0
+    7587 WT1  4417 TIP3 OH2  OT    -0.834000       15.9994           0
+    7588 WT1  4417 TIP3 H1   HT     0.417000        1.0080           0
+    7589 WT1  4417 TIP3 H2   HT     0.417000        1.0080           0
+    7590 WT1  4418 TIP3 OH2  OT    -0.834000       15.9994           0
+    7591 WT1  4418 TIP3 H1   HT     0.417000        1.0080           0
+    7592 WT1  4418 TIP3 H2   HT     0.417000        1.0080           0
+    7593 WT1  4419 TIP3 OH2  OT    -0.834000       15.9994           0
+    7594 WT1  4419 TIP3 H1   HT     0.417000        1.0080           0
+    7595 WT1  4419 TIP3 H2   HT     0.417000        1.0080           0
+    7596 WT1  4421 TIP3 OH2  OT    -0.834000       15.9994           0
+    7597 WT1  4421 TIP3 H1   HT     0.417000        1.0080           0
+    7598 WT1  4421 TIP3 H2   HT     0.417000        1.0080           0
+    7599 WT1  4422 TIP3 OH2  OT    -0.834000       15.9994           0
+    7600 WT1  4422 TIP3 H1   HT     0.417000        1.0080           0
+    7601 WT1  4422 TIP3 H2   HT     0.417000        1.0080           0
+    7602 WT1  4423 TIP3 OH2  OT    -0.834000       15.9994           0
+    7603 WT1  4423 TIP3 H1   HT     0.417000        1.0080           0
+    7604 WT1  4423 TIP3 H2   HT     0.417000        1.0080           0
+    7605 WT1  4424 TIP3 OH2  OT    -0.834000       15.9994           0
+    7606 WT1  4424 TIP3 H1   HT     0.417000        1.0080           0
+    7607 WT1  4424 TIP3 H2   HT     0.417000        1.0080           0
+    7608 WT1  4425 TIP3 OH2  OT    -0.834000       15.9994           0
+    7609 WT1  4425 TIP3 H1   HT     0.417000        1.0080           0
+    7610 WT1  4425 TIP3 H2   HT     0.417000        1.0080           0
+    7611 WT1  4432 TIP3 OH2  OT    -0.834000       15.9994           0
+    7612 WT1  4432 TIP3 H1   HT     0.417000        1.0080           0
+    7613 WT1  4432 TIP3 H2   HT     0.417000        1.0080           0
+    7614 WT1  4434 TIP3 OH2  OT    -0.834000       15.9994           0
+    7615 WT1  4434 TIP3 H1   HT     0.417000        1.0080           0
+    7616 WT1  4434 TIP3 H2   HT     0.417000        1.0080           0
+    7617 WT1  4435 TIP3 OH2  OT    -0.834000       15.9994           0
+    7618 WT1  4435 TIP3 H1   HT     0.417000        1.0080           0
+    7619 WT1  4435 TIP3 H2   HT     0.417000        1.0080           0
+    7620 WT1  4437 TIP3 OH2  OT    -0.834000       15.9994           0
+    7621 WT1  4437 TIP3 H1   HT     0.417000        1.0080           0
+    7622 WT1  4437 TIP3 H2   HT     0.417000        1.0080           0
+    7623 WT1  4438 TIP3 OH2  OT    -0.834000       15.9994           0
+    7624 WT1  4438 TIP3 H1   HT     0.417000        1.0080           0
+    7625 WT1  4438 TIP3 H2   HT     0.417000        1.0080           0
+    7626 WT1  4439 TIP3 OH2  OT    -0.834000       15.9994           0
+    7627 WT1  4439 TIP3 H1   HT     0.417000        1.0080           0
+    7628 WT1  4439 TIP3 H2   HT     0.417000        1.0080           0
+    7629 WT1  4440 TIP3 OH2  OT    -0.834000       15.9994           0
+    7630 WT1  4440 TIP3 H1   HT     0.417000        1.0080           0
+    7631 WT1  4440 TIP3 H2   HT     0.417000        1.0080           0
+    7632 WT1  4441 TIP3 OH2  OT    -0.834000       15.9994           0
+    7633 WT1  4441 TIP3 H1   HT     0.417000        1.0080           0
+    7634 WT1  4441 TIP3 H2   HT     0.417000        1.0080           0
+    7635 WT1  4442 TIP3 OH2  OT    -0.834000       15.9994           0
+    7636 WT1  4442 TIP3 H1   HT     0.417000        1.0080           0
+    7637 WT1  4442 TIP3 H2   HT     0.417000        1.0080           0
+    7638 WT1  4443 TIP3 OH2  OT    -0.834000       15.9994           0
+    7639 WT1  4443 TIP3 H1   HT     0.417000        1.0080           0
+    7640 WT1  4443 TIP3 H2   HT     0.417000        1.0080           0
+    7641 WT1  4446 TIP3 OH2  OT    -0.834000       15.9994           0
+    7642 WT1  4446 TIP3 H1   HT     0.417000        1.0080           0
+    7643 WT1  4446 TIP3 H2   HT     0.417000        1.0080           0
+    7644 WT1  4450 TIP3 OH2  OT    -0.834000       15.9994           0
+    7645 WT1  4450 TIP3 H1   HT     0.417000        1.0080           0
+    7646 WT1  4450 TIP3 H2   HT     0.417000        1.0080           0
+    7647 WT1  4452 TIP3 OH2  OT    -0.834000       15.9994           0
+    7648 WT1  4452 TIP3 H1   HT     0.417000        1.0080           0
+    7649 WT1  4452 TIP3 H2   HT     0.417000        1.0080           0
+    7650 WT1  4453 TIP3 OH2  OT    -0.834000       15.9994           0
+    7651 WT1  4453 TIP3 H1   HT     0.417000        1.0080           0
+    7652 WT1  4453 TIP3 H2   HT     0.417000        1.0080           0
+    7653 WT1  4455 TIP3 OH2  OT    -0.834000       15.9994           0
+    7654 WT1  4455 TIP3 H1   HT     0.417000        1.0080           0
+    7655 WT1  4455 TIP3 H2   HT     0.417000        1.0080           0
+    7656 WT1  4456 TIP3 OH2  OT    -0.834000       15.9994           0
+    7657 WT1  4456 TIP3 H1   HT     0.417000        1.0080           0
+    7658 WT1  4456 TIP3 H2   HT     0.417000        1.0080           0
+    7659 WT1  4457 TIP3 OH2  OT    -0.834000       15.9994           0
+    7660 WT1  4457 TIP3 H1   HT     0.417000        1.0080           0
+    7661 WT1  4457 TIP3 H2   HT     0.417000        1.0080           0
+    7662 WT1  4460 TIP3 OH2  OT    -0.834000       15.9994           0
+    7663 WT1  4460 TIP3 H1   HT     0.417000        1.0080           0
+    7664 WT1  4460 TIP3 H2   HT     0.417000        1.0080           0
+    7665 WT1  4461 TIP3 OH2  OT    -0.834000       15.9994           0
+    7666 WT1  4461 TIP3 H1   HT     0.417000        1.0080           0
+    7667 WT1  4461 TIP3 H2   HT     0.417000        1.0080           0
+    7668 WT1  4462 TIP3 OH2  OT    -0.834000       15.9994           0
+    7669 WT1  4462 TIP3 H1   HT     0.417000        1.0080           0
+    7670 WT1  4462 TIP3 H2   HT     0.417000        1.0080           0
+    7671 WT1  4463 TIP3 OH2  OT    -0.834000       15.9994           0
+    7672 WT1  4463 TIP3 H1   HT     0.417000        1.0080           0
+    7673 WT1  4463 TIP3 H2   HT     0.417000        1.0080           0
+    7674 WT1  4465 TIP3 OH2  OT    -0.834000       15.9994           0
+    7675 WT1  4465 TIP3 H1   HT     0.417000        1.0080           0
+    7676 WT1  4465 TIP3 H2   HT     0.417000        1.0080           0
+    7677 WT1  4466 TIP3 OH2  OT    -0.834000       15.9994           0
+    7678 WT1  4466 TIP3 H1   HT     0.417000        1.0080           0
+    7679 WT1  4466 TIP3 H2   HT     0.417000        1.0080           0
+    7680 WT1  4469 TIP3 OH2  OT    -0.834000       15.9994           0
+    7681 WT1  4469 TIP3 H1   HT     0.417000        1.0080           0
+    7682 WT1  4469 TIP3 H2   HT     0.417000        1.0080           0
+    7683 WT1  4470 TIP3 OH2  OT    -0.834000       15.9994           0
+    7684 WT1  4470 TIP3 H1   HT     0.417000        1.0080           0
+    7685 WT1  4470 TIP3 H2   HT     0.417000        1.0080           0
+    7686 WT1  4473 TIP3 OH2  OT    -0.834000       15.9994           0
+    7687 WT1  4473 TIP3 H1   HT     0.417000        1.0080           0
+    7688 WT1  4473 TIP3 H2   HT     0.417000        1.0080           0
+    7689 WT1  4474 TIP3 OH2  OT    -0.834000       15.9994           0
+    7690 WT1  4474 TIP3 H1   HT     0.417000        1.0080           0
+    7691 WT1  4474 TIP3 H2   HT     0.417000        1.0080           0
+    7692 WT1  4477 TIP3 OH2  OT    -0.834000       15.9994           0
+    7693 WT1  4477 TIP3 H1   HT     0.417000        1.0080           0
+    7694 WT1  4477 TIP3 H2   HT     0.417000        1.0080           0
+    7695 WT1  4479 TIP3 OH2  OT    -0.834000       15.9994           0
+    7696 WT1  4479 TIP3 H1   HT     0.417000        1.0080           0
+    7697 WT1  4479 TIP3 H2   HT     0.417000        1.0080           0
+    7698 WT1  4482 TIP3 OH2  OT    -0.834000       15.9994           0
+    7699 WT1  4482 TIP3 H1   HT     0.417000        1.0080           0
+    7700 WT1  4482 TIP3 H2   HT     0.417000        1.0080           0
+    7701 WT1  4483 TIP3 OH2  OT    -0.834000       15.9994           0
+    7702 WT1  4483 TIP3 H1   HT     0.417000        1.0080           0
+    7703 WT1  4483 TIP3 H2   HT     0.417000        1.0080           0
+    7704 WT1  4485 TIP3 OH2  OT    -0.834000       15.9994           0
+    7705 WT1  4485 TIP3 H1   HT     0.417000        1.0080           0
+    7706 WT1  4485 TIP3 H2   HT     0.417000        1.0080           0
+    7707 WT1  4488 TIP3 OH2  OT    -0.834000       15.9994           0
+    7708 WT1  4488 TIP3 H1   HT     0.417000        1.0080           0
+    7709 WT1  4488 TIP3 H2   HT     0.417000        1.0080           0
+    7710 WT1  4492 TIP3 OH2  OT    -0.834000       15.9994           0
+    7711 WT1  4492 TIP3 H1   HT     0.417000        1.0080           0
+    7712 WT1  4492 TIP3 H2   HT     0.417000        1.0080           0
+    7713 WT1  4496 TIP3 OH2  OT    -0.834000       15.9994           0
+    7714 WT1  4496 TIP3 H1   HT     0.417000        1.0080           0
+    7715 WT1  4496 TIP3 H2   HT     0.417000        1.0080           0
+    7716 WT1  4497 TIP3 OH2  OT    -0.834000       15.9994           0
+    7717 WT1  4497 TIP3 H1   HT     0.417000        1.0080           0
+    7718 WT1  4497 TIP3 H2   HT     0.417000        1.0080           0
+    7719 WT1  4498 TIP3 OH2  OT    -0.834000       15.9994           0
+    7720 WT1  4498 TIP3 H1   HT     0.417000        1.0080           0
+    7721 WT1  4498 TIP3 H2   HT     0.417000        1.0080           0
+    7722 WT1  4499 TIP3 OH2  OT    -0.834000       15.9994           0
+    7723 WT1  4499 TIP3 H1   HT     0.417000        1.0080           0
+    7724 WT1  4499 TIP3 H2   HT     0.417000        1.0080           0
+    7725 WT1  4500 TIP3 OH2  OT    -0.834000       15.9994           0
+    7726 WT1  4500 TIP3 H1   HT     0.417000        1.0080           0
+    7727 WT1  4500 TIP3 H2   HT     0.417000        1.0080           0
+    7728 WT1  4501 TIP3 OH2  OT    -0.834000       15.9994           0
+    7729 WT1  4501 TIP3 H1   HT     0.417000        1.0080           0
+    7730 WT1  4501 TIP3 H2   HT     0.417000        1.0080           0
+    7731 WT1  4503 TIP3 OH2  OT    -0.834000       15.9994           0
+    7732 WT1  4503 TIP3 H1   HT     0.417000        1.0080           0
+    7733 WT1  4503 TIP3 H2   HT     0.417000        1.0080           0
+    7734 WT1  4504 TIP3 OH2  OT    -0.834000       15.9994           0
+    7735 WT1  4504 TIP3 H1   HT     0.417000        1.0080           0
+    7736 WT1  4504 TIP3 H2   HT     0.417000        1.0080           0
+    7737 WT1  4505 TIP3 OH2  OT    -0.834000       15.9994           0
+    7738 WT1  4505 TIP3 H1   HT     0.417000        1.0080           0
+    7739 WT1  4505 TIP3 H2   HT     0.417000        1.0080           0
+    7740 WT1  4506 TIP3 OH2  OT    -0.834000       15.9994           0
+    7741 WT1  4506 TIP3 H1   HT     0.417000        1.0080           0
+    7742 WT1  4506 TIP3 H2   HT     0.417000        1.0080           0
+    7743 WT1  4507 TIP3 OH2  OT    -0.834000       15.9994           0
+    7744 WT1  4507 TIP3 H1   HT     0.417000        1.0080           0
+    7745 WT1  4507 TIP3 H2   HT     0.417000        1.0080           0
+    7746 WT1  4508 TIP3 OH2  OT    -0.834000       15.9994           0
+    7747 WT1  4508 TIP3 H1   HT     0.417000        1.0080           0
+    7748 WT1  4508 TIP3 H2   HT     0.417000        1.0080           0
+    7749 WT1  4509 TIP3 OH2  OT    -0.834000       15.9994           0
+    7750 WT1  4509 TIP3 H1   HT     0.417000        1.0080           0
+    7751 WT1  4509 TIP3 H2   HT     0.417000        1.0080           0
+    7752 WT1  4513 TIP3 OH2  OT    -0.834000       15.9994           0
+    7753 WT1  4513 TIP3 H1   HT     0.417000        1.0080           0
+    7754 WT1  4513 TIP3 H2   HT     0.417000        1.0080           0
+    7755 WT1  4515 TIP3 OH2  OT    -0.834000       15.9994           0
+    7756 WT1  4515 TIP3 H1   HT     0.417000        1.0080           0
+    7757 WT1  4515 TIP3 H2   HT     0.417000        1.0080           0
+    7758 WT1  4516 TIP3 OH2  OT    -0.834000       15.9994           0
+    7759 WT1  4516 TIP3 H1   HT     0.417000        1.0080           0
+    7760 WT1  4516 TIP3 H2   HT     0.417000        1.0080           0
+    7761 WT1  4518 TIP3 OH2  OT    -0.834000       15.9994           0
+    7762 WT1  4518 TIP3 H1   HT     0.417000        1.0080           0
+    7763 WT1  4518 TIP3 H2   HT     0.417000        1.0080           0
+    7764 WT1  4519 TIP3 OH2  OT    -0.834000       15.9994           0
+    7765 WT1  4519 TIP3 H1   HT     0.417000        1.0080           0
+    7766 WT1  4519 TIP3 H2   HT     0.417000        1.0080           0
+    7767 WT1  4520 TIP3 OH2  OT    -0.834000       15.9994           0
+    7768 WT1  4520 TIP3 H1   HT     0.417000        1.0080           0
+    7769 WT1  4520 TIP3 H2   HT     0.417000        1.0080           0
+    7770 WT1  4521 TIP3 OH2  OT    -0.834000       15.9994           0
+    7771 WT1  4521 TIP3 H1   HT     0.417000        1.0080           0
+    7772 WT1  4521 TIP3 H2   HT     0.417000        1.0080           0
+    7773 WT1  4522 TIP3 OH2  OT    -0.834000       15.9994           0
+    7774 WT1  4522 TIP3 H1   HT     0.417000        1.0080           0
+    7775 WT1  4522 TIP3 H2   HT     0.417000        1.0080           0
+    7776 WT1  4523 TIP3 OH2  OT    -0.834000       15.9994           0
+    7777 WT1  4523 TIP3 H1   HT     0.417000        1.0080           0
+    7778 WT1  4523 TIP3 H2   HT     0.417000        1.0080           0
+    7779 WT1  4524 TIP3 OH2  OT    -0.834000       15.9994           0
+    7780 WT1  4524 TIP3 H1   HT     0.417000        1.0080           0
+    7781 WT1  4524 TIP3 H2   HT     0.417000        1.0080           0
+    7782 WT1  4525 TIP3 OH2  OT    -0.834000       15.9994           0
+    7783 WT1  4525 TIP3 H1   HT     0.417000        1.0080           0
+    7784 WT1  4525 TIP3 H2   HT     0.417000        1.0080           0
+    7785 WT1  4536 TIP3 OH2  OT    -0.834000       15.9994           0
+    7786 WT1  4536 TIP3 H1   HT     0.417000        1.0080           0
+    7787 WT1  4536 TIP3 H2   HT     0.417000        1.0080           0
+    7788 WT1  4537 TIP3 OH2  OT    -0.834000       15.9994           0
+    7789 WT1  4537 TIP3 H1   HT     0.417000        1.0080           0
+    7790 WT1  4537 TIP3 H2   HT     0.417000        1.0080           0
+    7791 WT1  4538 TIP3 OH2  OT    -0.834000       15.9994           0
+    7792 WT1  4538 TIP3 H1   HT     0.417000        1.0080           0
+    7793 WT1  4538 TIP3 H2   HT     0.417000        1.0080           0
+    7794 WT1  4540 TIP3 OH2  OT    -0.834000       15.9994           0
+    7795 WT1  4540 TIP3 H1   HT     0.417000        1.0080           0
+    7796 WT1  4540 TIP3 H2   HT     0.417000        1.0080           0
+    7797 WT1  4541 TIP3 OH2  OT    -0.834000       15.9994           0
+    7798 WT1  4541 TIP3 H1   HT     0.417000        1.0080           0
+    7799 WT1  4541 TIP3 H2   HT     0.417000        1.0080           0
+    7800 WT1  4543 TIP3 OH2  OT    -0.834000       15.9994           0
+    7801 WT1  4543 TIP3 H1   HT     0.417000        1.0080           0
+    7802 WT1  4543 TIP3 H2   HT     0.417000        1.0080           0
+    7803 WT1  4545 TIP3 OH2  OT    -0.834000       15.9994           0
+    7804 WT1  4545 TIP3 H1   HT     0.417000        1.0080           0
+    7805 WT1  4545 TIP3 H2   HT     0.417000        1.0080           0
+    7806 WT1  4548 TIP3 OH2  OT    -0.834000       15.9994           0
+    7807 WT1  4548 TIP3 H1   HT     0.417000        1.0080           0
+    7808 WT1  4548 TIP3 H2   HT     0.417000        1.0080           0
+    7809 WT1  4549 TIP3 OH2  OT    -0.834000       15.9994           0
+    7810 WT1  4549 TIP3 H1   HT     0.417000        1.0080           0
+    7811 WT1  4549 TIP3 H2   HT     0.417000        1.0080           0
+    7812 WT1  4550 TIP3 OH2  OT    -0.834000       15.9994           0
+    7813 WT1  4550 TIP3 H1   HT     0.417000        1.0080           0
+    7814 WT1  4550 TIP3 H2   HT     0.417000        1.0080           0
+    7815 WT1  4551 TIP3 OH2  OT    -0.834000       15.9994           0
+    7816 WT1  4551 TIP3 H1   HT     0.417000        1.0080           0
+    7817 WT1  4551 TIP3 H2   HT     0.417000        1.0080           0
+    7818 WT1  4553 TIP3 OH2  OT    -0.834000       15.9994           0
+    7819 WT1  4553 TIP3 H1   HT     0.417000        1.0080           0
+    7820 WT1  4553 TIP3 H2   HT     0.417000        1.0080           0
+    7821 WT1  4558 TIP3 OH2  OT    -0.834000       15.9994           0
+    7822 WT1  4558 TIP3 H1   HT     0.417000        1.0080           0
+    7823 WT1  4558 TIP3 H2   HT     0.417000        1.0080           0
+    7824 WT1  4559 TIP3 OH2  OT    -0.834000       15.9994           0
+    7825 WT1  4559 TIP3 H1   HT     0.417000        1.0080           0
+    7826 WT1  4559 TIP3 H2   HT     0.417000        1.0080           0
+    7827 WT1  4560 TIP3 OH2  OT    -0.834000       15.9994           0
+    7828 WT1  4560 TIP3 H1   HT     0.417000        1.0080           0
+    7829 WT1  4560 TIP3 H2   HT     0.417000        1.0080           0
+    7830 WT1  4561 TIP3 OH2  OT    -0.834000       15.9994           0
+    7831 WT1  4561 TIP3 H1   HT     0.417000        1.0080           0
+    7832 WT1  4561 TIP3 H2   HT     0.417000        1.0080           0
+    7833 WT1  4562 TIP3 OH2  OT    -0.834000       15.9994           0
+    7834 WT1  4562 TIP3 H1   HT     0.417000        1.0080           0
+    7835 WT1  4562 TIP3 H2   HT     0.417000        1.0080           0
+    7836 WT1  4563 TIP3 OH2  OT    -0.834000       15.9994           0
+    7837 WT1  4563 TIP3 H1   HT     0.417000        1.0080           0
+    7838 WT1  4563 TIP3 H2   HT     0.417000        1.0080           0
+    7839 WT1  4564 TIP3 OH2  OT    -0.834000       15.9994           0
+    7840 WT1  4564 TIP3 H1   HT     0.417000        1.0080           0
+    7841 WT1  4564 TIP3 H2   HT     0.417000        1.0080           0
+    7842 WT1  4566 TIP3 OH2  OT    -0.834000       15.9994           0
+    7843 WT1  4566 TIP3 H1   HT     0.417000        1.0080           0
+    7844 WT1  4566 TIP3 H2   HT     0.417000        1.0080           0
+    7845 WT1  4567 TIP3 OH2  OT    -0.834000       15.9994           0
+    7846 WT1  4567 TIP3 H1   HT     0.417000        1.0080           0
+    7847 WT1  4567 TIP3 H2   HT     0.417000        1.0080           0
+    7848 WT1  4568 TIP3 OH2  OT    -0.834000       15.9994           0
+    7849 WT1  4568 TIP3 H1   HT     0.417000        1.0080           0
+    7850 WT1  4568 TIP3 H2   HT     0.417000        1.0080           0
+    7851 WT1  4569 TIP3 OH2  OT    -0.834000       15.9994           0
+    7852 WT1  4569 TIP3 H1   HT     0.417000        1.0080           0
+    7853 WT1  4569 TIP3 H2   HT     0.417000        1.0080           0
+    7854 WT1  4570 TIP3 OH2  OT    -0.834000       15.9994           0
+    7855 WT1  4570 TIP3 H1   HT     0.417000        1.0080           0
+    7856 WT1  4570 TIP3 H2   HT     0.417000        1.0080           0
+    7857 WT1  4574 TIP3 OH2  OT    -0.834000       15.9994           0
+    7858 WT1  4574 TIP3 H1   HT     0.417000        1.0080           0
+    7859 WT1  4574 TIP3 H2   HT     0.417000        1.0080           0
+    7860 WT1  4578 TIP3 OH2  OT    -0.834000       15.9994           0
+    7861 WT1  4578 TIP3 H1   HT     0.417000        1.0080           0
+    7862 WT1  4578 TIP3 H2   HT     0.417000        1.0080           0
+    7863 WT1  4581 TIP3 OH2  OT    -0.834000       15.9994           0
+    7864 WT1  4581 TIP3 H1   HT     0.417000        1.0080           0
+    7865 WT1  4581 TIP3 H2   HT     0.417000        1.0080           0
+    7866 WT1  4582 TIP3 OH2  OT    -0.834000       15.9994           0
+    7867 WT1  4582 TIP3 H1   HT     0.417000        1.0080           0
+    7868 WT1  4582 TIP3 H2   HT     0.417000        1.0080           0
+    7869 WT1  4585 TIP3 OH2  OT    -0.834000       15.9994           0
+    7870 WT1  4585 TIP3 H1   HT     0.417000        1.0080           0
+    7871 WT1  4585 TIP3 H2   HT     0.417000        1.0080           0
+    7872 WT1  4587 TIP3 OH2  OT    -0.834000       15.9994           0
+    7873 WT1  4587 TIP3 H1   HT     0.417000        1.0080           0
+    7874 WT1  4587 TIP3 H2   HT     0.417000        1.0080           0
+    7875 WT1  4589 TIP3 OH2  OT    -0.834000       15.9994           0
+    7876 WT1  4589 TIP3 H1   HT     0.417000        1.0080           0
+    7877 WT1  4589 TIP3 H2   HT     0.417000        1.0080           0
+    7878 WT1  4592 TIP3 OH2  OT    -0.834000       15.9994           0
+    7879 WT1  4592 TIP3 H1   HT     0.417000        1.0080           0
+    7880 WT1  4592 TIP3 H2   HT     0.417000        1.0080           0
+    7881 WT1  4593 TIP3 OH2  OT    -0.834000       15.9994           0
+    7882 WT1  4593 TIP3 H1   HT     0.417000        1.0080           0
+    7883 WT1  4593 TIP3 H2   HT     0.417000        1.0080           0
+    7884 WT1  4595 TIP3 OH2  OT    -0.834000       15.9994           0
+    7885 WT1  4595 TIP3 H1   HT     0.417000        1.0080           0
+    7886 WT1  4595 TIP3 H2   HT     0.417000        1.0080           0
+    7887 WT1  4596 TIP3 OH2  OT    -0.834000       15.9994           0
+    7888 WT1  4596 TIP3 H1   HT     0.417000        1.0080           0
+    7889 WT1  4596 TIP3 H2   HT     0.417000        1.0080           0
+    7890 WT1  4599 TIP3 OH2  OT    -0.834000       15.9994           0
+    7891 WT1  4599 TIP3 H1   HT     0.417000        1.0080           0
+    7892 WT1  4599 TIP3 H2   HT     0.417000        1.0080           0
+    7893 WT1  4600 TIP3 OH2  OT    -0.834000       15.9994           0
+    7894 WT1  4600 TIP3 H1   HT     0.417000        1.0080           0
+    7895 WT1  4600 TIP3 H2   HT     0.417000        1.0080           0
+    7896 WT1  4602 TIP3 OH2  OT    -0.834000       15.9994           0
+    7897 WT1  4602 TIP3 H1   HT     0.417000        1.0080           0
+    7898 WT1  4602 TIP3 H2   HT     0.417000        1.0080           0
+    7899 WT1  4603 TIP3 OH2  OT    -0.834000       15.9994           0
+    7900 WT1  4603 TIP3 H1   HT     0.417000        1.0080           0
+    7901 WT1  4603 TIP3 H2   HT     0.417000        1.0080           0
+    7902 WT1  4604 TIP3 OH2  OT    -0.834000       15.9994           0
+    7903 WT1  4604 TIP3 H1   HT     0.417000        1.0080           0
+    7904 WT1  4604 TIP3 H2   HT     0.417000        1.0080           0
+    7905 WT1  4605 TIP3 OH2  OT    -0.834000       15.9994           0
+    7906 WT1  4605 TIP3 H1   HT     0.417000        1.0080           0
+    7907 WT1  4605 TIP3 H2   HT     0.417000        1.0080           0
+    7908 WT1  4607 TIP3 OH2  OT    -0.834000       15.9994           0
+    7909 WT1  4607 TIP3 H1   HT     0.417000        1.0080           0
+    7910 WT1  4607 TIP3 H2   HT     0.417000        1.0080           0
+    7911 WT1  4608 TIP3 OH2  OT    -0.834000       15.9994           0
+    7912 WT1  4608 TIP3 H1   HT     0.417000        1.0080           0
+    7913 WT1  4608 TIP3 H2   HT     0.417000        1.0080           0
+    7914 WT1  4610 TIP3 OH2  OT    -0.834000       15.9994           0
+    7915 WT1  4610 TIP3 H1   HT     0.417000        1.0080           0
+    7916 WT1  4610 TIP3 H2   HT     0.417000        1.0080           0
+    7917 WT1  4611 TIP3 OH2  OT    -0.834000       15.9994           0
+    7918 WT1  4611 TIP3 H1   HT     0.417000        1.0080           0
+    7919 WT1  4611 TIP3 H2   HT     0.417000        1.0080           0
+    7920 WT1  4613 TIP3 OH2  OT    -0.834000       15.9994           0
+    7921 WT1  4613 TIP3 H1   HT     0.417000        1.0080           0
+    7922 WT1  4613 TIP3 H2   HT     0.417000        1.0080           0
+    7923 WT1  4619 TIP3 OH2  OT    -0.834000       15.9994           0
+    7924 WT1  4619 TIP3 H1   HT     0.417000        1.0080           0
+    7925 WT1  4619 TIP3 H2   HT     0.417000        1.0080           0
+    7926 WT1  4621 TIP3 OH2  OT    -0.834000       15.9994           0
+    7927 WT1  4621 TIP3 H1   HT     0.417000        1.0080           0
+    7928 WT1  4621 TIP3 H2   HT     0.417000        1.0080           0
+    7929 WT1  4622 TIP3 OH2  OT    -0.834000       15.9994           0
+    7930 WT1  4622 TIP3 H1   HT     0.417000        1.0080           0
+    7931 WT1  4622 TIP3 H2   HT     0.417000        1.0080           0
+    7932 WT1  4623 TIP3 OH2  OT    -0.834000       15.9994           0
+    7933 WT1  4623 TIP3 H1   HT     0.417000        1.0080           0
+    7934 WT1  4623 TIP3 H2   HT     0.417000        1.0080           0
+    7935 WT1  4624 TIP3 OH2  OT    -0.834000       15.9994           0
+    7936 WT1  4624 TIP3 H1   HT     0.417000        1.0080           0
+    7937 WT1  4624 TIP3 H2   HT     0.417000        1.0080           0
+    7938 WT1  4625 TIP3 OH2  OT    -0.834000       15.9994           0
+    7939 WT1  4625 TIP3 H1   HT     0.417000        1.0080           0
+    7940 WT1  4625 TIP3 H2   HT     0.417000        1.0080           0
+    7941 WT1  4627 TIP3 OH2  OT    -0.834000       15.9994           0
+    7942 WT1  4627 TIP3 H1   HT     0.417000        1.0080           0
+    7943 WT1  4627 TIP3 H2   HT     0.417000        1.0080           0
+    7944 WT1  4628 TIP3 OH2  OT    -0.834000       15.9994           0
+    7945 WT1  4628 TIP3 H1   HT     0.417000        1.0080           0
+    7946 WT1  4628 TIP3 H2   HT     0.417000        1.0080           0
+    7947 WT1  4631 TIP3 OH2  OT    -0.834000       15.9994           0
+    7948 WT1  4631 TIP3 H1   HT     0.417000        1.0080           0
+    7949 WT1  4631 TIP3 H2   HT     0.417000        1.0080           0
+    7950 WT1  4632 TIP3 OH2  OT    -0.834000       15.9994           0
+    7951 WT1  4632 TIP3 H1   HT     0.417000        1.0080           0
+    7952 WT1  4632 TIP3 H2   HT     0.417000        1.0080           0
+    7953 WT1  4633 TIP3 OH2  OT    -0.834000       15.9994           0
+    7954 WT1  4633 TIP3 H1   HT     0.417000        1.0080           0
+    7955 WT1  4633 TIP3 H2   HT     0.417000        1.0080           0
+    7956 WT1  4634 TIP3 OH2  OT    -0.834000       15.9994           0
+    7957 WT1  4634 TIP3 H1   HT     0.417000        1.0080           0
+    7958 WT1  4634 TIP3 H2   HT     0.417000        1.0080           0
+    7959 WT1  4635 TIP3 OH2  OT    -0.834000       15.9994           0
+    7960 WT1  4635 TIP3 H1   HT     0.417000        1.0080           0
+    7961 WT1  4635 TIP3 H2   HT     0.417000        1.0080           0
+    7962 WT1  4636 TIP3 OH2  OT    -0.834000       15.9994           0
+    7963 WT1  4636 TIP3 H1   HT     0.417000        1.0080           0
+    7964 WT1  4636 TIP3 H2   HT     0.417000        1.0080           0
+    7965 WT1  4641 TIP3 OH2  OT    -0.834000       15.9994           0
+    7966 WT1  4641 TIP3 H1   HT     0.417000        1.0080           0
+    7967 WT1  4641 TIP3 H2   HT     0.417000        1.0080           0
+    7968 WT1  4643 TIP3 OH2  OT    -0.834000       15.9994           0
+    7969 WT1  4643 TIP3 H1   HT     0.417000        1.0080           0
+    7970 WT1  4643 TIP3 H2   HT     0.417000        1.0080           0
+    7971 WT1  4644 TIP3 OH2  OT    -0.834000       15.9994           0
+    7972 WT1  4644 TIP3 H1   HT     0.417000        1.0080           0
+    7973 WT1  4644 TIP3 H2   HT     0.417000        1.0080           0
+    7974 WT1  4645 TIP3 OH2  OT    -0.834000       15.9994           0
+    7975 WT1  4645 TIP3 H1   HT     0.417000        1.0080           0
+    7976 WT1  4645 TIP3 H2   HT     0.417000        1.0080           0
+    7977 WT1  4647 TIP3 OH2  OT    -0.834000       15.9994           0
+    7978 WT1  4647 TIP3 H1   HT     0.417000        1.0080           0
+    7979 WT1  4647 TIP3 H2   HT     0.417000        1.0080           0
+    7980 WT1  4648 TIP3 OH2  OT    -0.834000       15.9994           0
+    7981 WT1  4648 TIP3 H1   HT     0.417000        1.0080           0
+    7982 WT1  4648 TIP3 H2   HT     0.417000        1.0080           0
+    7983 WT1  4651 TIP3 OH2  OT    -0.834000       15.9994           0
+    7984 WT1  4651 TIP3 H1   HT     0.417000        1.0080           0
+    7985 WT1  4651 TIP3 H2   HT     0.417000        1.0080           0
+    7986 WT1  4652 TIP3 OH2  OT    -0.834000       15.9994           0
+    7987 WT1  4652 TIP3 H1   HT     0.417000        1.0080           0
+    7988 WT1  4652 TIP3 H2   HT     0.417000        1.0080           0
+    7989 WT1  4653 TIP3 OH2  OT    -0.834000       15.9994           0
+    7990 WT1  4653 TIP3 H1   HT     0.417000        1.0080           0
+    7991 WT1  4653 TIP3 H2   HT     0.417000        1.0080           0
+    7992 WT1  4654 TIP3 OH2  OT    -0.834000       15.9994           0
+    7993 WT1  4654 TIP3 H1   HT     0.417000        1.0080           0
+    7994 WT1  4654 TIP3 H2   HT     0.417000        1.0080           0
+    7995 WT1  4655 TIP3 OH2  OT    -0.834000       15.9994           0
+    7996 WT1  4655 TIP3 H1   HT     0.417000        1.0080           0
+    7997 WT1  4655 TIP3 H2   HT     0.417000        1.0080           0
+    7998 WT1  4663 TIP3 OH2  OT    -0.834000       15.9994           0
+    7999 WT1  4663 TIP3 H1   HT     0.417000        1.0080           0
+    8000 WT1  4663 TIP3 H2   HT     0.417000        1.0080           0
+    8001 WT1  4664 TIP3 OH2  OT    -0.834000       15.9994           0
+    8002 WT1  4664 TIP3 H1   HT     0.417000        1.0080           0
+    8003 WT1  4664 TIP3 H2   HT     0.417000        1.0080           0
+    8004 WT1  4665 TIP3 OH2  OT    -0.834000       15.9994           0
+    8005 WT1  4665 TIP3 H1   HT     0.417000        1.0080           0
+    8006 WT1  4665 TIP3 H2   HT     0.417000        1.0080           0
+    8007 WT1  4666 TIP3 OH2  OT    -0.834000       15.9994           0
+    8008 WT1  4666 TIP3 H1   HT     0.417000        1.0080           0
+    8009 WT1  4666 TIP3 H2   HT     0.417000        1.0080           0
+    8010 WT1  4667 TIP3 OH2  OT    -0.834000       15.9994           0
+    8011 WT1  4667 TIP3 H1   HT     0.417000        1.0080           0
+    8012 WT1  4667 TIP3 H2   HT     0.417000        1.0080           0
+    8013 WT1  4668 TIP3 OH2  OT    -0.834000       15.9994           0
+    8014 WT1  4668 TIP3 H1   HT     0.417000        1.0080           0
+    8015 WT1  4668 TIP3 H2   HT     0.417000        1.0080           0
+    8016 WT1  4669 TIP3 OH2  OT    -0.834000       15.9994           0
+    8017 WT1  4669 TIP3 H1   HT     0.417000        1.0080           0
+    8018 WT1  4669 TIP3 H2   HT     0.417000        1.0080           0
+    8019 WT1  4670 TIP3 OH2  OT    -0.834000       15.9994           0
+    8020 WT1  4670 TIP3 H1   HT     0.417000        1.0080           0
+    8021 WT1  4670 TIP3 H2   HT     0.417000        1.0080           0
+    8022 WT1  4671 TIP3 OH2  OT    -0.834000       15.9994           0
+    8023 WT1  4671 TIP3 H1   HT     0.417000        1.0080           0
+    8024 WT1  4671 TIP3 H2   HT     0.417000        1.0080           0
+    8025 WT1  4672 TIP3 OH2  OT    -0.834000       15.9994           0
+    8026 WT1  4672 TIP3 H1   HT     0.417000        1.0080           0
+    8027 WT1  4672 TIP3 H2   HT     0.417000        1.0080           0
+    8028 WT1  4673 TIP3 OH2  OT    -0.834000       15.9994           0
+    8029 WT1  4673 TIP3 H1   HT     0.417000        1.0080           0
+    8030 WT1  4673 TIP3 H2   HT     0.417000        1.0080           0
+    8031 WT1  4674 TIP3 OH2  OT    -0.834000       15.9994           0
+    8032 WT1  4674 TIP3 H1   HT     0.417000        1.0080           0
+    8033 WT1  4674 TIP3 H2   HT     0.417000        1.0080           0
+    8034 WT1  4675 TIP3 OH2  OT    -0.834000       15.9994           0
+    8035 WT1  4675 TIP3 H1   HT     0.417000        1.0080           0
+    8036 WT1  4675 TIP3 H2   HT     0.417000        1.0080           0
+    8037 WT1  4676 TIP3 OH2  OT    -0.834000       15.9994           0
+    8038 WT1  4676 TIP3 H1   HT     0.417000        1.0080           0
+    8039 WT1  4676 TIP3 H2   HT     0.417000        1.0080           0
+    8040 WT1  4677 TIP3 OH2  OT    -0.834000       15.9994           0
+    8041 WT1  4677 TIP3 H1   HT     0.417000        1.0080           0
+    8042 WT1  4677 TIP3 H2   HT     0.417000        1.0080           0
+    8043 WT1  4678 TIP3 OH2  OT    -0.834000       15.9994           0
+    8044 WT1  4678 TIP3 H1   HT     0.417000        1.0080           0
+    8045 WT1  4678 TIP3 H2   HT     0.417000        1.0080           0
+    8046 WT1  4685 TIP3 OH2  OT    -0.834000       15.9994           0
+    8047 WT1  4685 TIP3 H1   HT     0.417000        1.0080           0
+    8048 WT1  4685 TIP3 H2   HT     0.417000        1.0080           0
+    8049 WT1  4686 TIP3 OH2  OT    -0.834000       15.9994           0
+    8050 WT1  4686 TIP3 H1   HT     0.417000        1.0080           0
+    8051 WT1  4686 TIP3 H2   HT     0.417000        1.0080           0
+    8052 WT1  4687 TIP3 OH2  OT    -0.834000       15.9994           0
+    8053 WT1  4687 TIP3 H1   HT     0.417000        1.0080           0
+    8054 WT1  4687 TIP3 H2   HT     0.417000        1.0080           0
+    8055 WT1  4688 TIP3 OH2  OT    -0.834000       15.9994           0
+    8056 WT1  4688 TIP3 H1   HT     0.417000        1.0080           0
+    8057 WT1  4688 TIP3 H2   HT     0.417000        1.0080           0
+    8058 WT1  4689 TIP3 OH2  OT    -0.834000       15.9994           0
+    8059 WT1  4689 TIP3 H1   HT     0.417000        1.0080           0
+    8060 WT1  4689 TIP3 H2   HT     0.417000        1.0080           0
+    8061 WT1  4690 TIP3 OH2  OT    -0.834000       15.9994           0
+    8062 WT1  4690 TIP3 H1   HT     0.417000        1.0080           0
+    8063 WT1  4690 TIP3 H2   HT     0.417000        1.0080           0
+    8064 WT1  4691 TIP3 OH2  OT    -0.834000       15.9994           0
+    8065 WT1  4691 TIP3 H1   HT     0.417000        1.0080           0
+    8066 WT1  4691 TIP3 H2   HT     0.417000        1.0080           0
+    8067 WT1  4692 TIP3 OH2  OT    -0.834000       15.9994           0
+    8068 WT1  4692 TIP3 H1   HT     0.417000        1.0080           0
+    8069 WT1  4692 TIP3 H2   HT     0.417000        1.0080           0
+    8070 WT1  4693 TIP3 OH2  OT    -0.834000       15.9994           0
+    8071 WT1  4693 TIP3 H1   HT     0.417000        1.0080           0
+    8072 WT1  4693 TIP3 H2   HT     0.417000        1.0080           0
+    8073 WT1  4694 TIP3 OH2  OT    -0.834000       15.9994           0
+    8074 WT1  4694 TIP3 H1   HT     0.417000        1.0080           0
+    8075 WT1  4694 TIP3 H2   HT     0.417000        1.0080           0
+    8076 WT1  4695 TIP3 OH2  OT    -0.834000       15.9994           0
+    8077 WT1  4695 TIP3 H1   HT     0.417000        1.0080           0
+    8078 WT1  4695 TIP3 H2   HT     0.417000        1.0080           0
+    8079 WT1  4696 TIP3 OH2  OT    -0.834000       15.9994           0
+    8080 WT1  4696 TIP3 H1   HT     0.417000        1.0080           0
+    8081 WT1  4696 TIP3 H2   HT     0.417000        1.0080           0
+    8082 WT1  4697 TIP3 OH2  OT    -0.834000       15.9994           0
+    8083 WT1  4697 TIP3 H1   HT     0.417000        1.0080           0
+    8084 WT1  4697 TIP3 H2   HT     0.417000        1.0080           0
+    8085 WT1  4700 TIP3 OH2  OT    -0.834000       15.9994           0
+    8086 WT1  4700 TIP3 H1   HT     0.417000        1.0080           0
+    8087 WT1  4700 TIP3 H2   HT     0.417000        1.0080           0
+    8088 WT1  4704 TIP3 OH2  OT    -0.834000       15.9994           0
+    8089 WT1  4704 TIP3 H1   HT     0.417000        1.0080           0
+    8090 WT1  4704 TIP3 H2   HT     0.417000        1.0080           0
+    8091 WT1  4705 TIP3 OH2  OT    -0.834000       15.9994           0
+    8092 WT1  4705 TIP3 H1   HT     0.417000        1.0080           0
+    8093 WT1  4705 TIP3 H2   HT     0.417000        1.0080           0
+    8094 WT1  4707 TIP3 OH2  OT    -0.834000       15.9994           0
+    8095 WT1  4707 TIP3 H1   HT     0.417000        1.0080           0
+    8096 WT1  4707 TIP3 H2   HT     0.417000        1.0080           0
+    8097 WT1  4708 TIP3 OH2  OT    -0.834000       15.9994           0
+    8098 WT1  4708 TIP3 H1   HT     0.417000        1.0080           0
+    8099 WT1  4708 TIP3 H2   HT     0.417000        1.0080           0
+    8100 WT1  4710 TIP3 OH2  OT    -0.834000       15.9994           0
+    8101 WT1  4710 TIP3 H1   HT     0.417000        1.0080           0
+    8102 WT1  4710 TIP3 H2   HT     0.417000        1.0080           0
+    8103 WT1  4711 TIP3 OH2  OT    -0.834000       15.9994           0
+    8104 WT1  4711 TIP3 H1   HT     0.417000        1.0080           0
+    8105 WT1  4711 TIP3 H2   HT     0.417000        1.0080           0
+    8106 WT1  4712 TIP3 OH2  OT    -0.834000       15.9994           0
+    8107 WT1  4712 TIP3 H1   HT     0.417000        1.0080           0
+    8108 WT1  4712 TIP3 H2   HT     0.417000        1.0080           0
+    8109 WT1  4713 TIP3 OH2  OT    -0.834000       15.9994           0
+    8110 WT1  4713 TIP3 H1   HT     0.417000        1.0080           0
+    8111 WT1  4713 TIP3 H2   HT     0.417000        1.0080           0
+    8112 WT1  4715 TIP3 OH2  OT    -0.834000       15.9994           0
+    8113 WT1  4715 TIP3 H1   HT     0.417000        1.0080           0
+    8114 WT1  4715 TIP3 H2   HT     0.417000        1.0080           0
+    8115 WT1  4717 TIP3 OH2  OT    -0.834000       15.9994           0
+    8116 WT1  4717 TIP3 H1   HT     0.417000        1.0080           0
+    8117 WT1  4717 TIP3 H2   HT     0.417000        1.0080           0
+    8118 WT1  4725 TIP3 OH2  OT    -0.834000       15.9994           0
+    8119 WT1  4725 TIP3 H1   HT     0.417000        1.0080           0
+    8120 WT1  4725 TIP3 H2   HT     0.417000        1.0080           0
+    8121 WT1  4727 TIP3 OH2  OT    -0.834000       15.9994           0
+    8122 WT1  4727 TIP3 H1   HT     0.417000        1.0080           0
+    8123 WT1  4727 TIP3 H2   HT     0.417000        1.0080           0
+    8124 WT1  4729 TIP3 OH2  OT    -0.834000       15.9994           0
+    8125 WT1  4729 TIP3 H1   HT     0.417000        1.0080           0
+    8126 WT1  4729 TIP3 H2   HT     0.417000        1.0080           0
+    8127 WT1  4730 TIP3 OH2  OT    -0.834000       15.9994           0
+    8128 WT1  4730 TIP3 H1   HT     0.417000        1.0080           0
+    8129 WT1  4730 TIP3 H2   HT     0.417000        1.0080           0
+    8130 WT1  4731 TIP3 OH2  OT    -0.834000       15.9994           0
+    8131 WT1  4731 TIP3 H1   HT     0.417000        1.0080           0
+    8132 WT1  4731 TIP3 H2   HT     0.417000        1.0080           0
+    8133 WT1  4732 TIP3 OH2  OT    -0.834000       15.9994           0
+    8134 WT1  4732 TIP3 H1   HT     0.417000        1.0080           0
+    8135 WT1  4732 TIP3 H2   HT     0.417000        1.0080           0
+    8136 WT1  4734 TIP3 OH2  OT    -0.834000       15.9994           0
+    8137 WT1  4734 TIP3 H1   HT     0.417000        1.0080           0
+    8138 WT1  4734 TIP3 H2   HT     0.417000        1.0080           0
+    8139 WT1  4735 TIP3 OH2  OT    -0.834000       15.9994           0
+    8140 WT1  4735 TIP3 H1   HT     0.417000        1.0080           0
+    8141 WT1  4735 TIP3 H2   HT     0.417000        1.0080           0
+    8142 WT1  4736 TIP3 OH2  OT    -0.834000       15.9994           0
+    8143 WT1  4736 TIP3 H1   HT     0.417000        1.0080           0
+    8144 WT1  4736 TIP3 H2   HT     0.417000        1.0080           0
+    8145 WT1  4737 TIP3 OH2  OT    -0.834000       15.9994           0
+    8146 WT1  4737 TIP3 H1   HT     0.417000        1.0080           0
+    8147 WT1  4737 TIP3 H2   HT     0.417000        1.0080           0
+    8148 WT1  4738 TIP3 OH2  OT    -0.834000       15.9994           0
+    8149 WT1  4738 TIP3 H1   HT     0.417000        1.0080           0
+    8150 WT1  4738 TIP3 H2   HT     0.417000        1.0080           0
+    8151 WT1  4740 TIP3 OH2  OT    -0.834000       15.9994           0
+    8152 WT1  4740 TIP3 H1   HT     0.417000        1.0080           0
+    8153 WT1  4740 TIP3 H2   HT     0.417000        1.0080           0
+    8154 WT1  4745 TIP3 OH2  OT    -0.834000       15.9994           0
+    8155 WT1  4745 TIP3 H1   HT     0.417000        1.0080           0
+    8156 WT1  4745 TIP3 H2   HT     0.417000        1.0080           0
+    8157 WT1  4750 TIP3 OH2  OT    -0.834000       15.9994           0
+    8158 WT1  4750 TIP3 H1   HT     0.417000        1.0080           0
+    8159 WT1  4750 TIP3 H2   HT     0.417000        1.0080           0
+    8160 WT1  4751 TIP3 OH2  OT    -0.834000       15.9994           0
+    8161 WT1  4751 TIP3 H1   HT     0.417000        1.0080           0
+    8162 WT1  4751 TIP3 H2   HT     0.417000        1.0080           0
+    8163 WT1  4753 TIP3 OH2  OT    -0.834000       15.9994           0
+    8164 WT1  4753 TIP3 H1   HT     0.417000        1.0080           0
+    8165 WT1  4753 TIP3 H2   HT     0.417000        1.0080           0
+    8166 WT1  4754 TIP3 OH2  OT    -0.834000       15.9994           0
+    8167 WT1  4754 TIP3 H1   HT     0.417000        1.0080           0
+    8168 WT1  4754 TIP3 H2   HT     0.417000        1.0080           0
+    8169 WT1  4755 TIP3 OH2  OT    -0.834000       15.9994           0
+    8170 WT1  4755 TIP3 H1   HT     0.417000        1.0080           0
+    8171 WT1  4755 TIP3 H2   HT     0.417000        1.0080           0
+    8172 WT1  4756 TIP3 OH2  OT    -0.834000       15.9994           0
+    8173 WT1  4756 TIP3 H1   HT     0.417000        1.0080           0
+    8174 WT1  4756 TIP3 H2   HT     0.417000        1.0080           0
+    8175 WT1  4758 TIP3 OH2  OT    -0.834000       15.9994           0
+    8176 WT1  4758 TIP3 H1   HT     0.417000        1.0080           0
+    8177 WT1  4758 TIP3 H2   HT     0.417000        1.0080           0
+    8178 WT1  4759 TIP3 OH2  OT    -0.834000       15.9994           0
+    8179 WT1  4759 TIP3 H1   HT     0.417000        1.0080           0
+    8180 WT1  4759 TIP3 H2   HT     0.417000        1.0080           0
+    8181 WT1  4760 TIP3 OH2  OT    -0.834000       15.9994           0
+    8182 WT1  4760 TIP3 H1   HT     0.417000        1.0080           0
+    8183 WT1  4760 TIP3 H2   HT     0.417000        1.0080           0
+    8184 WT1  4761 TIP3 OH2  OT    -0.834000       15.9994           0
+    8185 WT1  4761 TIP3 H1   HT     0.417000        1.0080           0
+    8186 WT1  4761 TIP3 H2   HT     0.417000        1.0080           0
+    8187 WT1  4763 TIP3 OH2  OT    -0.834000       15.9994           0
+    8188 WT1  4763 TIP3 H1   HT     0.417000        1.0080           0
+    8189 WT1  4763 TIP3 H2   HT     0.417000        1.0080           0
+    8190 WT1  4767 TIP3 OH2  OT    -0.834000       15.9994           0
+    8191 WT1  4767 TIP3 H1   HT     0.417000        1.0080           0
+    8192 WT1  4767 TIP3 H2   HT     0.417000        1.0080           0
+    8193 WT1  4768 TIP3 OH2  OT    -0.834000       15.9994           0
+    8194 WT1  4768 TIP3 H1   HT     0.417000        1.0080           0
+    8195 WT1  4768 TIP3 H2   HT     0.417000        1.0080           0
+    8196 WT1  4770 TIP3 OH2  OT    -0.834000       15.9994           0
+    8197 WT1  4770 TIP3 H1   HT     0.417000        1.0080           0
+    8198 WT1  4770 TIP3 H2   HT     0.417000        1.0080           0
+    8199 WT1  4774 TIP3 OH2  OT    -0.834000       15.9994           0
+    8200 WT1  4774 TIP3 H1   HT     0.417000        1.0080           0
+    8201 WT1  4774 TIP3 H2   HT     0.417000        1.0080           0
+    8202 WT1  4775 TIP3 OH2  OT    -0.834000       15.9994           0
+    8203 WT1  4775 TIP3 H1   HT     0.417000        1.0080           0
+    8204 WT1  4775 TIP3 H2   HT     0.417000        1.0080           0
+    8205 WT1  4776 TIP3 OH2  OT    -0.834000       15.9994           0
+    8206 WT1  4776 TIP3 H1   HT     0.417000        1.0080           0
+    8207 WT1  4776 TIP3 H2   HT     0.417000        1.0080           0
+    8208 WT1  4777 TIP3 OH2  OT    -0.834000       15.9994           0
+    8209 WT1  4777 TIP3 H1   HT     0.417000        1.0080           0
+    8210 WT1  4777 TIP3 H2   HT     0.417000        1.0080           0
+    8211 WT1  4778 TIP3 OH2  OT    -0.834000       15.9994           0
+    8212 WT1  4778 TIP3 H1   HT     0.417000        1.0080           0
+    8213 WT1  4778 TIP3 H2   HT     0.417000        1.0080           0
+    8214 WT1  4779 TIP3 OH2  OT    -0.834000       15.9994           0
+    8215 WT1  4779 TIP3 H1   HT     0.417000        1.0080           0
+    8216 WT1  4779 TIP3 H2   HT     0.417000        1.0080           0
+    8217 WT1  4780 TIP3 OH2  OT    -0.834000       15.9994           0
+    8218 WT1  4780 TIP3 H1   HT     0.417000        1.0080           0
+    8219 WT1  4780 TIP3 H2   HT     0.417000        1.0080           0
+    8220 WT1  4782 TIP3 OH2  OT    -0.834000       15.9994           0
+    8221 WT1  4782 TIP3 H1   HT     0.417000        1.0080           0
+    8222 WT1  4782 TIP3 H2   HT     0.417000        1.0080           0
+    8223 WT1  4785 TIP3 OH2  OT    -0.834000       15.9994           0
+    8224 WT1  4785 TIP3 H1   HT     0.417000        1.0080           0
+    8225 WT1  4785 TIP3 H2   HT     0.417000        1.0080           0
+    8226 WT1  4787 TIP3 OH2  OT    -0.834000       15.9994           0
+    8227 WT1  4787 TIP3 H1   HT     0.417000        1.0080           0
+    8228 WT1  4787 TIP3 H2   HT     0.417000        1.0080           0
+    8229 WT1  4788 TIP3 OH2  OT    -0.834000       15.9994           0
+    8230 WT1  4788 TIP3 H1   HT     0.417000        1.0080           0
+    8231 WT1  4788 TIP3 H2   HT     0.417000        1.0080           0
+    8232 WT1  4790 TIP3 OH2  OT    -0.834000       15.9994           0
+    8233 WT1  4790 TIP3 H1   HT     0.417000        1.0080           0
+    8234 WT1  4790 TIP3 H2   HT     0.417000        1.0080           0
+    8235 WT1  4791 TIP3 OH2  OT    -0.834000       15.9994           0
+    8236 WT1  4791 TIP3 H1   HT     0.417000        1.0080           0
+    8237 WT1  4791 TIP3 H2   HT     0.417000        1.0080           0
+    8238 WT1  4792 TIP3 OH2  OT    -0.834000       15.9994           0
+    8239 WT1  4792 TIP3 H1   HT     0.417000        1.0080           0
+    8240 WT1  4792 TIP3 H2   HT     0.417000        1.0080           0
+    8241 WT1  4793 TIP3 OH2  OT    -0.834000       15.9994           0
+    8242 WT1  4793 TIP3 H1   HT     0.417000        1.0080           0
+    8243 WT1  4793 TIP3 H2   HT     0.417000        1.0080           0
+    8244 WT1  4794 TIP3 OH2  OT    -0.834000       15.9994           0
+    8245 WT1  4794 TIP3 H1   HT     0.417000        1.0080           0
+    8246 WT1  4794 TIP3 H2   HT     0.417000        1.0080           0
+    8247 WT1  4796 TIP3 OH2  OT    -0.834000       15.9994           0
+    8248 WT1  4796 TIP3 H1   HT     0.417000        1.0080           0
+    8249 WT1  4796 TIP3 H2   HT     0.417000        1.0080           0
+    8250 WT1  4797 TIP3 OH2  OT    -0.834000       15.9994           0
+    8251 WT1  4797 TIP3 H1   HT     0.417000        1.0080           0
+    8252 WT1  4797 TIP3 H2   HT     0.417000        1.0080           0
+    8253 WT1  4798 TIP3 OH2  OT    -0.834000       15.9994           0
+    8254 WT1  4798 TIP3 H1   HT     0.417000        1.0080           0
+    8255 WT1  4798 TIP3 H2   HT     0.417000        1.0080           0
+    8256 WT1  4800 TIP3 OH2  OT    -0.834000       15.9994           0
+    8257 WT1  4800 TIP3 H1   HT     0.417000        1.0080           0
+    8258 WT1  4800 TIP3 H2   HT     0.417000        1.0080           0
+    8259 WT1  4801 TIP3 OH2  OT    -0.834000       15.9994           0
+    8260 WT1  4801 TIP3 H1   HT     0.417000        1.0080           0
+    8261 WT1  4801 TIP3 H2   HT     0.417000        1.0080           0
+    8262 WT1  4803 TIP3 OH2  OT    -0.834000       15.9994           0
+    8263 WT1  4803 TIP3 H1   HT     0.417000        1.0080           0
+    8264 WT1  4803 TIP3 H2   HT     0.417000        1.0080           0
+    8265 WT1  4806 TIP3 OH2  OT    -0.834000       15.9994           0
+    8266 WT1  4806 TIP3 H1   HT     0.417000        1.0080           0
+    8267 WT1  4806 TIP3 H2   HT     0.417000        1.0080           0
+    8268 WT1  4808 TIP3 OH2  OT    -0.834000       15.9994           0
+    8269 WT1  4808 TIP3 H1   HT     0.417000        1.0080           0
+    8270 WT1  4808 TIP3 H2   HT     0.417000        1.0080           0
+    8271 WT1  4809 TIP3 OH2  OT    -0.834000       15.9994           0
+    8272 WT1  4809 TIP3 H1   HT     0.417000        1.0080           0
+    8273 WT1  4809 TIP3 H2   HT     0.417000        1.0080           0
+    8274 WT1  4811 TIP3 OH2  OT    -0.834000       15.9994           0
+    8275 WT1  4811 TIP3 H1   HT     0.417000        1.0080           0
+    8276 WT1  4811 TIP3 H2   HT     0.417000        1.0080           0
+    8277 WT1  4813 TIP3 OH2  OT    -0.834000       15.9994           0
+    8278 WT1  4813 TIP3 H1   HT     0.417000        1.0080           0
+    8279 WT1  4813 TIP3 H2   HT     0.417000        1.0080           0
+    8280 WT1  4814 TIP3 OH2  OT    -0.834000       15.9994           0
+    8281 WT1  4814 TIP3 H1   HT     0.417000        1.0080           0
+    8282 WT1  4814 TIP3 H2   HT     0.417000        1.0080           0
+    8283 WT1  4815 TIP3 OH2  OT    -0.834000       15.9994           0
+    8284 WT1  4815 TIP3 H1   HT     0.417000        1.0080           0
+    8285 WT1  4815 TIP3 H2   HT     0.417000        1.0080           0
+    8286 WT1  4816 TIP3 OH2  OT    -0.834000       15.9994           0
+    8287 WT1  4816 TIP3 H1   HT     0.417000        1.0080           0
+    8288 WT1  4816 TIP3 H2   HT     0.417000        1.0080           0
+    8289 WT1  4817 TIP3 OH2  OT    -0.834000       15.9994           0
+    8290 WT1  4817 TIP3 H1   HT     0.417000        1.0080           0
+    8291 WT1  4817 TIP3 H2   HT     0.417000        1.0080           0
+    8292 WT1  4818 TIP3 OH2  OT    -0.834000       15.9994           0
+    8293 WT1  4818 TIP3 H1   HT     0.417000        1.0080           0
+    8294 WT1  4818 TIP3 H2   HT     0.417000        1.0080           0
+    8295 WT1  4819 TIP3 OH2  OT    -0.834000       15.9994           0
+    8296 WT1  4819 TIP3 H1   HT     0.417000        1.0080           0
+    8297 WT1  4819 TIP3 H2   HT     0.417000        1.0080           0
+    8298 WT1  4820 TIP3 OH2  OT    -0.834000       15.9994           0
+    8299 WT1  4820 TIP3 H1   HT     0.417000        1.0080           0
+    8300 WT1  4820 TIP3 H2   HT     0.417000        1.0080           0
+    8301 WT1  4821 TIP3 OH2  OT    -0.834000       15.9994           0
+    8302 WT1  4821 TIP3 H1   HT     0.417000        1.0080           0
+    8303 WT1  4821 TIP3 H2   HT     0.417000        1.0080           0
+    8304 WT1  4822 TIP3 OH2  OT    -0.834000       15.9994           0
+    8305 WT1  4822 TIP3 H1   HT     0.417000        1.0080           0
+    8306 WT1  4822 TIP3 H2   HT     0.417000        1.0080           0
+    8307 WT1  4824 TIP3 OH2  OT    -0.834000       15.9994           0
+    8308 WT1  4824 TIP3 H1   HT     0.417000        1.0080           0
+    8309 WT1  4824 TIP3 H2   HT     0.417000        1.0080           0
+    8310 WT1  4825 TIP3 OH2  OT    -0.834000       15.9994           0
+    8311 WT1  4825 TIP3 H1   HT     0.417000        1.0080           0
+    8312 WT1  4825 TIP3 H2   HT     0.417000        1.0080           0
+    8313 WT1  4832 TIP3 OH2  OT    -0.834000       15.9994           0
+    8314 WT1  4832 TIP3 H1   HT     0.417000        1.0080           0
+    8315 WT1  4832 TIP3 H2   HT     0.417000        1.0080           0
+    8316 WT1  4833 TIP3 OH2  OT    -0.834000       15.9994           0
+    8317 WT1  4833 TIP3 H1   HT     0.417000        1.0080           0
+    8318 WT1  4833 TIP3 H2   HT     0.417000        1.0080           0
+    8319 WT1  4834 TIP3 OH2  OT    -0.834000       15.9994           0
+    8320 WT1  4834 TIP3 H1   HT     0.417000        1.0080           0
+    8321 WT1  4834 TIP3 H2   HT     0.417000        1.0080           0
+    8322 WT1  4835 TIP3 OH2  OT    -0.834000       15.9994           0
+    8323 WT1  4835 TIP3 H1   HT     0.417000        1.0080           0
+    8324 WT1  4835 TIP3 H2   HT     0.417000        1.0080           0
+    8325 WT1  4836 TIP3 OH2  OT    -0.834000       15.9994           0
+    8326 WT1  4836 TIP3 H1   HT     0.417000        1.0080           0
+    8327 WT1  4836 TIP3 H2   HT     0.417000        1.0080           0
+    8328 WT1  4837 TIP3 OH2  OT    -0.834000       15.9994           0
+    8329 WT1  4837 TIP3 H1   HT     0.417000        1.0080           0
+    8330 WT1  4837 TIP3 H2   HT     0.417000        1.0080           0
+    8331 WT1  4838 TIP3 OH2  OT    -0.834000       15.9994           0
+    8332 WT1  4838 TIP3 H1   HT     0.417000        1.0080           0
+    8333 WT1  4838 TIP3 H2   HT     0.417000        1.0080           0
+    8334 WT1  4839 TIP3 OH2  OT    -0.834000       15.9994           0
+    8335 WT1  4839 TIP3 H1   HT     0.417000        1.0080           0
+    8336 WT1  4839 TIP3 H2   HT     0.417000        1.0080           0
+    8337 WT1  4840 TIP3 OH2  OT    -0.834000       15.9994           0
+    8338 WT1  4840 TIP3 H1   HT     0.417000        1.0080           0
+    8339 WT1  4840 TIP3 H2   HT     0.417000        1.0080           0
+    8340 WT1  4842 TIP3 OH2  OT    -0.834000       15.9994           0
+    8341 WT1  4842 TIP3 H1   HT     0.417000        1.0080           0
+    8342 WT1  4842 TIP3 H2   HT     0.417000        1.0080           0
+    8343 WT1  4844 TIP3 OH2  OT    -0.834000       15.9994           0
+    8344 WT1  4844 TIP3 H1   HT     0.417000        1.0080           0
+    8345 WT1  4844 TIP3 H2   HT     0.417000        1.0080           0
+    8346 WT1  4849 TIP3 OH2  OT    -0.834000       15.9994           0
+    8347 WT1  4849 TIP3 H1   HT     0.417000        1.0080           0
+    8348 WT1  4849 TIP3 H2   HT     0.417000        1.0080           0
+    8349 WT1  4851 TIP3 OH2  OT    -0.834000       15.9994           0
+    8350 WT1  4851 TIP3 H1   HT     0.417000        1.0080           0
+    8351 WT1  4851 TIP3 H2   HT     0.417000        1.0080           0
+    8352 WT1  4852 TIP3 OH2  OT    -0.834000       15.9994           0
+    8353 WT1  4852 TIP3 H1   HT     0.417000        1.0080           0
+    8354 WT1  4852 TIP3 H2   HT     0.417000        1.0080           0
+    8355 WT1  4853 TIP3 OH2  OT    -0.834000       15.9994           0
+    8356 WT1  4853 TIP3 H1   HT     0.417000        1.0080           0
+    8357 WT1  4853 TIP3 H2   HT     0.417000        1.0080           0
+    8358 WT1  4854 TIP3 OH2  OT    -0.834000       15.9994           0
+    8359 WT1  4854 TIP3 H1   HT     0.417000        1.0080           0
+    8360 WT1  4854 TIP3 H2   HT     0.417000        1.0080           0
+    8361 WT1  4855 TIP3 OH2  OT    -0.834000       15.9994           0
+    8362 WT1  4855 TIP3 H1   HT     0.417000        1.0080           0
+    8363 WT1  4855 TIP3 H2   HT     0.417000        1.0080           0
+    8364 WT1  4857 TIP3 OH2  OT    -0.834000       15.9994           0
+    8365 WT1  4857 TIP3 H1   HT     0.417000        1.0080           0
+    8366 WT1  4857 TIP3 H2   HT     0.417000        1.0080           0
+    8367 WT1  4859 TIP3 OH2  OT    -0.834000       15.9994           0
+    8368 WT1  4859 TIP3 H1   HT     0.417000        1.0080           0
+    8369 WT1  4859 TIP3 H2   HT     0.417000        1.0080           0
+    8370 WT1  4860 TIP3 OH2  OT    -0.834000       15.9994           0
+    8371 WT1  4860 TIP3 H1   HT     0.417000        1.0080           0
+    8372 WT1  4860 TIP3 H2   HT     0.417000        1.0080           0
+    8373 WT1  4861 TIP3 OH2  OT    -0.834000       15.9994           0
+    8374 WT1  4861 TIP3 H1   HT     0.417000        1.0080           0
+    8375 WT1  4861 TIP3 H2   HT     0.417000        1.0080           0
+    8376 WT1  4862 TIP3 OH2  OT    -0.834000       15.9994           0
+    8377 WT1  4862 TIP3 H1   HT     0.417000        1.0080           0
+    8378 WT1  4862 TIP3 H2   HT     0.417000        1.0080           0
+    8379 WT1  4864 TIP3 OH2  OT    -0.834000       15.9994           0
+    8380 WT1  4864 TIP3 H1   HT     0.417000        1.0080           0
+    8381 WT1  4864 TIP3 H2   HT     0.417000        1.0080           0
+    8382 WT1  4865 TIP3 OH2  OT    -0.834000       15.9994           0
+    8383 WT1  4865 TIP3 H1   HT     0.417000        1.0080           0
+    8384 WT1  4865 TIP3 H2   HT     0.417000        1.0080           0
+    8385 WT1  4866 TIP3 OH2  OT    -0.834000       15.9994           0
+    8386 WT1  4866 TIP3 H1   HT     0.417000        1.0080           0
+    8387 WT1  4866 TIP3 H2   HT     0.417000        1.0080           0
+    8388 WT1  4867 TIP3 OH2  OT    -0.834000       15.9994           0
+    8389 WT1  4867 TIP3 H1   HT     0.417000        1.0080           0
+    8390 WT1  4867 TIP3 H2   HT     0.417000        1.0080           0
+    8391 WT1  4872 TIP3 OH2  OT    -0.834000       15.9994           0
+    8392 WT1  4872 TIP3 H1   HT     0.417000        1.0080           0
+    8393 WT1  4872 TIP3 H2   HT     0.417000        1.0080           0
+    8394 WT1  4875 TIP3 OH2  OT    -0.834000       15.9994           0
+    8395 WT1  4875 TIP3 H1   HT     0.417000        1.0080           0
+    8396 WT1  4875 TIP3 H2   HT     0.417000        1.0080           0
+    8397 WT1  4878 TIP3 OH2  OT    -0.834000       15.9994           0
+    8398 WT1  4878 TIP3 H1   HT     0.417000        1.0080           0
+    8399 WT1  4878 TIP3 H2   HT     0.417000        1.0080           0
+    8400 WT1  4879 TIP3 OH2  OT    -0.834000       15.9994           0
+    8401 WT1  4879 TIP3 H1   HT     0.417000        1.0080           0
+    8402 WT1  4879 TIP3 H2   HT     0.417000        1.0080           0
+    8403 WT1  4880 TIP3 OH2  OT    -0.834000       15.9994           0
+    8404 WT1  4880 TIP3 H1   HT     0.417000        1.0080           0
+    8405 WT1  4880 TIP3 H2   HT     0.417000        1.0080           0
+    8406 WT1  4881 TIP3 OH2  OT    -0.834000       15.9994           0
+    8407 WT1  4881 TIP3 H1   HT     0.417000        1.0080           0
+    8408 WT1  4881 TIP3 H2   HT     0.417000        1.0080           0
+    8409 WT1  4882 TIP3 OH2  OT    -0.834000       15.9994           0
+    8410 WT1  4882 TIP3 H1   HT     0.417000        1.0080           0
+    8411 WT1  4882 TIP3 H2   HT     0.417000        1.0080           0
+    8412 WT1  4883 TIP3 OH2  OT    -0.834000       15.9994           0
+    8413 WT1  4883 TIP3 H1   HT     0.417000        1.0080           0
+    8414 WT1  4883 TIP3 H2   HT     0.417000        1.0080           0
+    8415 WT1  4884 TIP3 OH2  OT    -0.834000       15.9994           0
+    8416 WT1  4884 TIP3 H1   HT     0.417000        1.0080           0
+    8417 WT1  4884 TIP3 H2   HT     0.417000        1.0080           0
+    8418 WT1  4885 TIP3 OH2  OT    -0.834000       15.9994           0
+    8419 WT1  4885 TIP3 H1   HT     0.417000        1.0080           0
+    8420 WT1  4885 TIP3 H2   HT     0.417000        1.0080           0
+    8421 WT1  4887 TIP3 OH2  OT    -0.834000       15.9994           0
+    8422 WT1  4887 TIP3 H1   HT     0.417000        1.0080           0
+    8423 WT1  4887 TIP3 H2   HT     0.417000        1.0080           0
+    8424 WT1  4890 TIP3 OH2  OT    -0.834000       15.9994           0
+    8425 WT1  4890 TIP3 H1   HT     0.417000        1.0080           0
+    8426 WT1  4890 TIP3 H2   HT     0.417000        1.0080           0
+    8427 WT1  4893 TIP3 OH2  OT    -0.834000       15.9994           0
+    8428 WT1  4893 TIP3 H1   HT     0.417000        1.0080           0
+    8429 WT1  4893 TIP3 H2   HT     0.417000        1.0080           0
+    8430 WT1  4896 TIP3 OH2  OT    -0.834000       15.9994           0
+    8431 WT1  4896 TIP3 H1   HT     0.417000        1.0080           0
+    8432 WT1  4896 TIP3 H2   HT     0.417000        1.0080           0
+    8433 WT1  4897 TIP3 OH2  OT    -0.834000       15.9994           0
+    8434 WT1  4897 TIP3 H1   HT     0.417000        1.0080           0
+    8435 WT1  4897 TIP3 H2   HT     0.417000        1.0080           0
+    8436 WT1  4899 TIP3 OH2  OT    -0.834000       15.9994           0
+    8437 WT1  4899 TIP3 H1   HT     0.417000        1.0080           0
+    8438 WT1  4899 TIP3 H2   HT     0.417000        1.0080           0
+    8439 WT1  4900 TIP3 OH2  OT    -0.834000       15.9994           0
+    8440 WT1  4900 TIP3 H1   HT     0.417000        1.0080           0
+    8441 WT1  4900 TIP3 H2   HT     0.417000        1.0080           0
+    8442 WT1  4901 TIP3 OH2  OT    -0.834000       15.9994           0
+    8443 WT1  4901 TIP3 H1   HT     0.417000        1.0080           0
+    8444 WT1  4901 TIP3 H2   HT     0.417000        1.0080           0
+    8445 WT1  4902 TIP3 OH2  OT    -0.834000       15.9994           0
+    8446 WT1  4902 TIP3 H1   HT     0.417000        1.0080           0
+    8447 WT1  4902 TIP3 H2   HT     0.417000        1.0080           0
+    8448 WT1  4903 TIP3 OH2  OT    -0.834000       15.9994           0
+    8449 WT1  4903 TIP3 H1   HT     0.417000        1.0080           0
+    8450 WT1  4903 TIP3 H2   HT     0.417000        1.0080           0
+    8451 WT1  4904 TIP3 OH2  OT    -0.834000       15.9994           0
+    8452 WT1  4904 TIP3 H1   HT     0.417000        1.0080           0
+    8453 WT1  4904 TIP3 H2   HT     0.417000        1.0080           0
+    8454 WT1  4905 TIP3 OH2  OT    -0.834000       15.9994           0
+    8455 WT1  4905 TIP3 H1   HT     0.417000        1.0080           0
+    8456 WT1  4905 TIP3 H2   HT     0.417000        1.0080           0
+    8457 WT1  4908 TIP3 OH2  OT    -0.834000       15.9994           0
+    8458 WT1  4908 TIP3 H1   HT     0.417000        1.0080           0
+    8459 WT1  4908 TIP3 H2   HT     0.417000        1.0080           0
+    8460 WT1  4911 TIP3 OH2  OT    -0.834000       15.9994           0
+    8461 WT1  4911 TIP3 H1   HT     0.417000        1.0080           0
+    8462 WT1  4911 TIP3 H2   HT     0.417000        1.0080           0
+    8463 WT1  4914 TIP3 OH2  OT    -0.834000       15.9994           0
+    8464 WT1  4914 TIP3 H1   HT     0.417000        1.0080           0
+    8465 WT1  4914 TIP3 H2   HT     0.417000        1.0080           0
+    8466 WT1  4915 TIP3 OH2  OT    -0.834000       15.9994           0
+    8467 WT1  4915 TIP3 H1   HT     0.417000        1.0080           0
+    8468 WT1  4915 TIP3 H2   HT     0.417000        1.0080           0
+    8469 WT1  4916 TIP3 OH2  OT    -0.834000       15.9994           0
+    8470 WT1  4916 TIP3 H1   HT     0.417000        1.0080           0
+    8471 WT1  4916 TIP3 H2   HT     0.417000        1.0080           0
+    8472 WT1  4918 TIP3 OH2  OT    -0.834000       15.9994           0
+    8473 WT1  4918 TIP3 H1   HT     0.417000        1.0080           0
+    8474 WT1  4918 TIP3 H2   HT     0.417000        1.0080           0
+    8475 WT1  4919 TIP3 OH2  OT    -0.834000       15.9994           0
+    8476 WT1  4919 TIP3 H1   HT     0.417000        1.0080           0
+    8477 WT1  4919 TIP3 H2   HT     0.417000        1.0080           0
+    8478 WT1  4920 TIP3 OH2  OT    -0.834000       15.9994           0
+    8479 WT1  4920 TIP3 H1   HT     0.417000        1.0080           0
+    8480 WT1  4920 TIP3 H2   HT     0.417000        1.0080           0
+    8481 WT1  4922 TIP3 OH2  OT    -0.834000       15.9994           0
+    8482 WT1  4922 TIP3 H1   HT     0.417000        1.0080           0
+    8483 WT1  4922 TIP3 H2   HT     0.417000        1.0080           0
+    8484 WT1  4923 TIP3 OH2  OT    -0.834000       15.9994           0
+    8485 WT1  4923 TIP3 H1   HT     0.417000        1.0080           0
+    8486 WT1  4923 TIP3 H2   HT     0.417000        1.0080           0
+    8487 WT1  4924 TIP3 OH2  OT    -0.834000       15.9994           0
+    8488 WT1  4924 TIP3 H1   HT     0.417000        1.0080           0
+    8489 WT1  4924 TIP3 H2   HT     0.417000        1.0080           0
+    8490 WT1  4925 TIP3 OH2  OT    -0.834000       15.9994           0
+    8491 WT1  4925 TIP3 H1   HT     0.417000        1.0080           0
+    8492 WT1  4925 TIP3 H2   HT     0.417000        1.0080           0
+    8493 WT1  4926 TIP3 OH2  OT    -0.834000       15.9994           0
+    8494 WT1  4926 TIP3 H1   HT     0.417000        1.0080           0
+    8495 WT1  4926 TIP3 H2   HT     0.417000        1.0080           0
+    8496 WT1  4927 TIP3 OH2  OT    -0.834000       15.9994           0
+    8497 WT1  4927 TIP3 H1   HT     0.417000        1.0080           0
+    8498 WT1  4927 TIP3 H2   HT     0.417000        1.0080           0
+    8499 WT1  4930 TIP3 OH2  OT    -0.834000       15.9994           0
+    8500 WT1  4930 TIP3 H1   HT     0.417000        1.0080           0
+    8501 WT1  4930 TIP3 H2   HT     0.417000        1.0080           0
+    8502 WT1  4933 TIP3 OH2  OT    -0.834000       15.9994           0
+    8503 WT1  4933 TIP3 H1   HT     0.417000        1.0080           0
+    8504 WT1  4933 TIP3 H2   HT     0.417000        1.0080           0
+    8505 WT1  4936 TIP3 OH2  OT    -0.834000       15.9994           0
+    8506 WT1  4936 TIP3 H1   HT     0.417000        1.0080           0
+    8507 WT1  4936 TIP3 H2   HT     0.417000        1.0080           0
+    8508 WT1  4937 TIP3 OH2  OT    -0.834000       15.9994           0
+    8509 WT1  4937 TIP3 H1   HT     0.417000        1.0080           0
+    8510 WT1  4937 TIP3 H2   HT     0.417000        1.0080           0
+    8511 WT1  4941 TIP3 OH2  OT    -0.834000       15.9994           0
+    8512 WT1  4941 TIP3 H1   HT     0.417000        1.0080           0
+    8513 WT1  4941 TIP3 H2   HT     0.417000        1.0080           0
+    8514 WT1  4942 TIP3 OH2  OT    -0.834000       15.9994           0
+    8515 WT1  4942 TIP3 H1   HT     0.417000        1.0080           0
+    8516 WT1  4942 TIP3 H2   HT     0.417000        1.0080           0
+    8517 WT1  4945 TIP3 OH2  OT    -0.834000       15.9994           0
+    8518 WT1  4945 TIP3 H1   HT     0.417000        1.0080           0
+    8519 WT1  4945 TIP3 H2   HT     0.417000        1.0080           0
+    8520 WT1  4946 TIP3 OH2  OT    -0.834000       15.9994           0
+    8521 WT1  4946 TIP3 H1   HT     0.417000        1.0080           0
+    8522 WT1  4946 TIP3 H2   HT     0.417000        1.0080           0
+    8523 WT1  4947 TIP3 OH2  OT    -0.834000       15.9994           0
+    8524 WT1  4947 TIP3 H1   HT     0.417000        1.0080           0
+    8525 WT1  4947 TIP3 H2   HT     0.417000        1.0080           0
+    8526 WT1  4951 TIP3 OH2  OT    -0.834000       15.9994           0
+    8527 WT1  4951 TIP3 H1   HT     0.417000        1.0080           0
+    8528 WT1  4951 TIP3 H2   HT     0.417000        1.0080           0
+    8529 WT1  4957 TIP3 OH2  OT    -0.834000       15.9994           0
+    8530 WT1  4957 TIP3 H1   HT     0.417000        1.0080           0
+    8531 WT1  4957 TIP3 H2   HT     0.417000        1.0080           0
+    8532 WT1  4961 TIP3 OH2  OT    -0.834000       15.9994           0
+    8533 WT1  4961 TIP3 H1   HT     0.417000        1.0080           0
+    8534 WT1  4961 TIP3 H2   HT     0.417000        1.0080           0
+    8535 WT1  4963 TIP3 OH2  OT    -0.834000       15.9994           0
+    8536 WT1  4963 TIP3 H1   HT     0.417000        1.0080           0
+    8537 WT1  4963 TIP3 H2   HT     0.417000        1.0080           0
+    8538 WT1  4964 TIP3 OH2  OT    -0.834000       15.9994           0
+    8539 WT1  4964 TIP3 H1   HT     0.417000        1.0080           0
+    8540 WT1  4964 TIP3 H2   HT     0.417000        1.0080           0
+    8541 WT1  4965 TIP3 OH2  OT    -0.834000       15.9994           0
+    8542 WT1  4965 TIP3 H1   HT     0.417000        1.0080           0
+    8543 WT1  4965 TIP3 H2   HT     0.417000        1.0080           0
+    8544 WT1  4966 TIP3 OH2  OT    -0.834000       15.9994           0
+    8545 WT1  4966 TIP3 H1   HT     0.417000        1.0080           0
+    8546 WT1  4966 TIP3 H2   HT     0.417000        1.0080           0
+    8547 WT1  4971 TIP3 OH2  OT    -0.834000       15.9994           0
+    8548 WT1  4971 TIP3 H1   HT     0.417000        1.0080           0
+    8549 WT1  4971 TIP3 H2   HT     0.417000        1.0080           0
+    8550 WT1  4979 TIP3 OH2  OT    -0.834000       15.9994           0
+    8551 WT1  4979 TIP3 H1   HT     0.417000        1.0080           0
+    8552 WT1  4979 TIP3 H2   HT     0.417000        1.0080           0
+    8553 WT1  4980 TIP3 OH2  OT    -0.834000       15.9994           0
+    8554 WT1  4980 TIP3 H1   HT     0.417000        1.0080           0
+    8555 WT1  4980 TIP3 H2   HT     0.417000        1.0080           0
+    8556 WT1  4981 TIP3 OH2  OT    -0.834000       15.9994           0
+    8557 WT1  4981 TIP3 H1   HT     0.417000        1.0080           0
+    8558 WT1  4981 TIP3 H2   HT     0.417000        1.0080           0
+    8559 WT1  4982 TIP3 OH2  OT    -0.834000       15.9994           0
+    8560 WT1  4982 TIP3 H1   HT     0.417000        1.0080           0
+    8561 WT1  4982 TIP3 H2   HT     0.417000        1.0080           0
+    8562 WT1  4983 TIP3 OH2  OT    -0.834000       15.9994           0
+    8563 WT1  4983 TIP3 H1   HT     0.417000        1.0080           0
+    8564 WT1  4983 TIP3 H2   HT     0.417000        1.0080           0
+    8565 WT1  4985 TIP3 OH2  OT    -0.834000       15.9994           0
+    8566 WT1  4985 TIP3 H1   HT     0.417000        1.0080           0
+    8567 WT1  4985 TIP3 H2   HT     0.417000        1.0080           0
+    8568 WT1  4986 TIP3 OH2  OT    -0.834000       15.9994           0
+    8569 WT1  4986 TIP3 H1   HT     0.417000        1.0080           0
+    8570 WT1  4986 TIP3 H2   HT     0.417000        1.0080           0
+    8571 WT1  4987 TIP3 OH2  OT    -0.834000       15.9994           0
+    8572 WT1  4987 TIP3 H1   HT     0.417000        1.0080           0
+    8573 WT1  4987 TIP3 H2   HT     0.417000        1.0080           0
+    8574 WT1  4988 TIP3 OH2  OT    -0.834000       15.9994           0
+    8575 WT1  4988 TIP3 H1   HT     0.417000        1.0080           0
+    8576 WT1  4988 TIP3 H2   HT     0.417000        1.0080           0
+    8577 WT1  4989 TIP3 OH2  OT    -0.834000       15.9994           0
+    8578 WT1  4989 TIP3 H1   HT     0.417000        1.0080           0
+    8579 WT1  4989 TIP3 H2   HT     0.417000        1.0080           0
+    8580 WT1  4991 TIP3 OH2  OT    -0.834000       15.9994           0
+    8581 WT1  4991 TIP3 H1   HT     0.417000        1.0080           0
+    8582 WT1  4991 TIP3 H2   HT     0.417000        1.0080           0
+    8583 WT1  4993 TIP3 OH2  OT    -0.834000       15.9994           0
+    8584 WT1  4993 TIP3 H1   HT     0.417000        1.0080           0
+    8585 WT1  4993 TIP3 H2   HT     0.417000        1.0080           0
+    8586 WT1  4995 TIP3 OH2  OT    -0.834000       15.9994           0
+    8587 WT1  4995 TIP3 H1   HT     0.417000        1.0080           0
+    8588 WT1  4995 TIP3 H2   HT     0.417000        1.0080           0
+    8589 WT1  4996 TIP3 OH2  OT    -0.834000       15.9994           0
+    8590 WT1  4996 TIP3 H1   HT     0.417000        1.0080           0
+    8591 WT1  4996 TIP3 H2   HT     0.417000        1.0080           0
+    8592 WT1  4998 TIP3 OH2  OT    -0.834000       15.9994           0
+    8593 WT1  4998 TIP3 H1   HT     0.417000        1.0080           0
+    8594 WT1  4998 TIP3 H2   HT     0.417000        1.0080           0
+    8595 WT1  4999 TIP3 OH2  OT    -0.834000       15.9994           0
+    8596 WT1  4999 TIP3 H1   HT     0.417000        1.0080           0
+    8597 WT1  4999 TIP3 H2   HT     0.417000        1.0080           0
+    8598 WT1  5000 TIP3 OH2  OT    -0.834000       15.9994           0
+    8599 WT1  5000 TIP3 H1   HT     0.417000        1.0080           0
+    8600 WT1  5000 TIP3 H2   HT     0.417000        1.0080           0
+    8601 WT1  5001 TIP3 OH2  OT    -0.834000       15.9994           0
+    8602 WT1  5001 TIP3 H1   HT     0.417000        1.0080           0
+    8603 WT1  5001 TIP3 H2   HT     0.417000        1.0080           0
+    8604 WT1  5002 TIP3 OH2  OT    -0.834000       15.9994           0
+    8605 WT1  5002 TIP3 H1   HT     0.417000        1.0080           0
+    8606 WT1  5002 TIP3 H2   HT     0.417000        1.0080           0
+    8607 WT1  5003 TIP3 OH2  OT    -0.834000       15.9994           0
+    8608 WT1  5003 TIP3 H1   HT     0.417000        1.0080           0
+    8609 WT1  5003 TIP3 H2   HT     0.417000        1.0080           0
+    8610 WT1  5005 TIP3 OH2  OT    -0.834000       15.9994           0
+    8611 WT1  5005 TIP3 H1   HT     0.417000        1.0080           0
+    8612 WT1  5005 TIP3 H2   HT     0.417000        1.0080           0
+    8613 WT1  5007 TIP3 OH2  OT    -0.834000       15.9994           0
+    8614 WT1  5007 TIP3 H1   HT     0.417000        1.0080           0
+    8615 WT1  5007 TIP3 H2   HT     0.417000        1.0080           0
+    8616 WT1  5009 TIP3 OH2  OT    -0.834000       15.9994           0
+    8617 WT1  5009 TIP3 H1   HT     0.417000        1.0080           0
+    8618 WT1  5009 TIP3 H2   HT     0.417000        1.0080           0
+    8619 WT1  5010 TIP3 OH2  OT    -0.834000       15.9994           0
+    8620 WT1  5010 TIP3 H1   HT     0.417000        1.0080           0
+    8621 WT1  5010 TIP3 H2   HT     0.417000        1.0080           0
+    8622 WT1  5012 TIP3 OH2  OT    -0.834000       15.9994           0
+    8623 WT1  5012 TIP3 H1   HT     0.417000        1.0080           0
+    8624 WT1  5012 TIP3 H2   HT     0.417000        1.0080           0
+    8625 WT1  5013 TIP3 OH2  OT    -0.834000       15.9994           0
+    8626 WT1  5013 TIP3 H1   HT     0.417000        1.0080           0
+    8627 WT1  5013 TIP3 H2   HT     0.417000        1.0080           0
+    8628 WT1  5021 TIP3 OH2  OT    -0.834000       15.9994           0
+    8629 WT1  5021 TIP3 H1   HT     0.417000        1.0080           0
+    8630 WT1  5021 TIP3 H2   HT     0.417000        1.0080           0
+    8631 WT1  5023 TIP3 OH2  OT    -0.834000       15.9994           0
+    8632 WT1  5023 TIP3 H1   HT     0.417000        1.0080           0
+    8633 WT1  5023 TIP3 H2   HT     0.417000        1.0080           0
+    8634 WT1  5024 TIP3 OH2  OT    -0.834000       15.9994           0
+    8635 WT1  5024 TIP3 H1   HT     0.417000        1.0080           0
+    8636 WT1  5024 TIP3 H2   HT     0.417000        1.0080           0
+    8637 WT1  5026 TIP3 OH2  OT    -0.834000       15.9994           0
+    8638 WT1  5026 TIP3 H1   HT     0.417000        1.0080           0
+    8639 WT1  5026 TIP3 H2   HT     0.417000        1.0080           0
+    8640 WT1  5027 TIP3 OH2  OT    -0.834000       15.9994           0
+    8641 WT1  5027 TIP3 H1   HT     0.417000        1.0080           0
+    8642 WT1  5027 TIP3 H2   HT     0.417000        1.0080           0
+    8643 WT1  5028 TIP3 OH2  OT    -0.834000       15.9994           0
+    8644 WT1  5028 TIP3 H1   HT     0.417000        1.0080           0
+    8645 WT1  5028 TIP3 H2   HT     0.417000        1.0080           0
+    8646 WT1  5029 TIP3 OH2  OT    -0.834000       15.9994           0
+    8647 WT1  5029 TIP3 H1   HT     0.417000        1.0080           0
+    8648 WT1  5029 TIP3 H2   HT     0.417000        1.0080           0
+    8649 WT1  5030 TIP3 OH2  OT    -0.834000       15.9994           0
+    8650 WT1  5030 TIP3 H1   HT     0.417000        1.0080           0
+    8651 WT1  5030 TIP3 H2   HT     0.417000        1.0080           0
+    8652 WT1  5042 TIP3 OH2  OT    -0.834000       15.9994           0
+    8653 WT1  5042 TIP3 H1   HT     0.417000        1.0080           0
+    8654 WT1  5042 TIP3 H2   HT     0.417000        1.0080           0
+    8655 WT1  5043 TIP3 OH2  OT    -0.834000       15.9994           0
+    8656 WT1  5043 TIP3 H1   HT     0.417000        1.0080           0
+    8657 WT1  5043 TIP3 H2   HT     0.417000        1.0080           0
+    8658 WT1  5044 TIP3 OH2  OT    -0.834000       15.9994           0
+    8659 WT1  5044 TIP3 H1   HT     0.417000        1.0080           0
+    8660 WT1  5044 TIP3 H2   HT     0.417000        1.0080           0
+    8661 WT1  5047 TIP3 OH2  OT    -0.834000       15.9994           0
+    8662 WT1  5047 TIP3 H1   HT     0.417000        1.0080           0
+    8663 WT1  5047 TIP3 H2   HT     0.417000        1.0080           0
+    8664 WT1  5048 TIP3 OH2  OT    -0.834000       15.9994           0
+    8665 WT1  5048 TIP3 H1   HT     0.417000        1.0080           0
+    8666 WT1  5048 TIP3 H2   HT     0.417000        1.0080           0
+    8667 WT1  5049 TIP3 OH2  OT    -0.834000       15.9994           0
+    8668 WT1  5049 TIP3 H1   HT     0.417000        1.0080           0
+    8669 WT1  5049 TIP3 H2   HT     0.417000        1.0080           0
+    8670 WT1  5050 TIP3 OH2  OT    -0.834000       15.9994           0
+    8671 WT1  5050 TIP3 H1   HT     0.417000        1.0080           0
+    8672 WT1  5050 TIP3 H2   HT     0.417000        1.0080           0
+    8673 WT1  5053 TIP3 OH2  OT    -0.834000       15.9994           0
+    8674 WT1  5053 TIP3 H1   HT     0.417000        1.0080           0
+    8675 WT1  5053 TIP3 H2   HT     0.417000        1.0080           0
+    8676 WT1  5055 TIP3 OH2  OT    -0.834000       15.9994           0
+    8677 WT1  5055 TIP3 H1   HT     0.417000        1.0080           0
+    8678 WT1  5055 TIP3 H2   HT     0.417000        1.0080           0
+    8679 WT1  5056 TIP3 OH2  OT    -0.834000       15.9994           0
+    8680 WT1  5056 TIP3 H1   HT     0.417000        1.0080           0
+    8681 WT1  5056 TIP3 H2   HT     0.417000        1.0080           0
+    8682 WT1  5060 TIP3 OH2  OT    -0.834000       15.9994           0
+    8683 WT1  5060 TIP3 H1   HT     0.417000        1.0080           0
+    8684 WT1  5060 TIP3 H2   HT     0.417000        1.0080           0
+    8685 WT1  5061 TIP3 OH2  OT    -0.834000       15.9994           0
+    8686 WT1  5061 TIP3 H1   HT     0.417000        1.0080           0
+    8687 WT1  5061 TIP3 H2   HT     0.417000        1.0080           0
+    8688 WT1  5063 TIP3 OH2  OT    -0.834000       15.9994           0
+    8689 WT1  5063 TIP3 H1   HT     0.417000        1.0080           0
+    8690 WT1  5063 TIP3 H2   HT     0.417000        1.0080           0
+    8691 WT1  5064 TIP3 OH2  OT    -0.834000       15.9994           0
+    8692 WT1  5064 TIP3 H1   HT     0.417000        1.0080           0
+    8693 WT1  5064 TIP3 H2   HT     0.417000        1.0080           0
+    8694 WT1  5065 TIP3 OH2  OT    -0.834000       15.9994           0
+    8695 WT1  5065 TIP3 H1   HT     0.417000        1.0080           0
+    8696 WT1  5065 TIP3 H2   HT     0.417000        1.0080           0
+    8697 WT1  5066 TIP3 OH2  OT    -0.834000       15.9994           0
+    8698 WT1  5066 TIP3 H1   HT     0.417000        1.0080           0
+    8699 WT1  5066 TIP3 H2   HT     0.417000        1.0080           0
+    8700 WT1  5067 TIP3 OH2  OT    -0.834000       15.9994           0
+    8701 WT1  5067 TIP3 H1   HT     0.417000        1.0080           0
+    8702 WT1  5067 TIP3 H2   HT     0.417000        1.0080           0
+    8703 WT1  5068 TIP3 OH2  OT    -0.834000       15.9994           0
+    8704 WT1  5068 TIP3 H1   HT     0.417000        1.0080           0
+    8705 WT1  5068 TIP3 H2   HT     0.417000        1.0080           0
+    8706 WT1  5069 TIP3 OH2  OT    -0.834000       15.9994           0
+    8707 WT1  5069 TIP3 H1   HT     0.417000        1.0080           0
+    8708 WT1  5069 TIP3 H2   HT     0.417000        1.0080           0
+    8709 WT1  5071 TIP3 OH2  OT    -0.834000       15.9994           0
+    8710 WT1  5071 TIP3 H1   HT     0.417000        1.0080           0
+    8711 WT1  5071 TIP3 H2   HT     0.417000        1.0080           0
+    8712 WT1  5075 TIP3 OH2  OT    -0.834000       15.9994           0
+    8713 WT1  5075 TIP3 H1   HT     0.417000        1.0080           0
+    8714 WT1  5075 TIP3 H2   HT     0.417000        1.0080           0
+    8715 WT1  5086 TIP3 OH2  OT    -0.834000       15.9994           0
+    8716 WT1  5086 TIP3 H1   HT     0.417000        1.0080           0
+    8717 WT1  5086 TIP3 H2   HT     0.417000        1.0080           0
+    8718 WT1  5087 TIP3 OH2  OT    -0.834000       15.9994           0
+    8719 WT1  5087 TIP3 H1   HT     0.417000        1.0080           0
+    8720 WT1  5087 TIP3 H2   HT     0.417000        1.0080           0
+    8721 WT1  5088 TIP3 OH2  OT    -0.834000       15.9994           0
+    8722 WT1  5088 TIP3 H1   HT     0.417000        1.0080           0
+    8723 WT1  5088 TIP3 H2   HT     0.417000        1.0080           0
+    8724 WT1  5089 TIP3 OH2  OT    -0.834000       15.9994           0
+    8725 WT1  5089 TIP3 H1   HT     0.417000        1.0080           0
+    8726 WT1  5089 TIP3 H2   HT     0.417000        1.0080           0
+    8727 WT1  5090 TIP3 OH2  OT    -0.834000       15.9994           0
+    8728 WT1  5090 TIP3 H1   HT     0.417000        1.0080           0
+    8729 WT1  5090 TIP3 H2   HT     0.417000        1.0080           0
+    8730 WT1  5091 TIP3 OH2  OT    -0.834000       15.9994           0
+    8731 WT1  5091 TIP3 H1   HT     0.417000        1.0080           0
+    8732 WT1  5091 TIP3 H2   HT     0.417000        1.0080           0
+    8733 WT1  5093 TIP3 OH2  OT    -0.834000       15.9994           0
+    8734 WT1  5093 TIP3 H1   HT     0.417000        1.0080           0
+    8735 WT1  5093 TIP3 H2   HT     0.417000        1.0080           0
+    8736 WT1  5095 TIP3 OH2  OT    -0.834000       15.9994           0
+    8737 WT1  5095 TIP3 H1   HT     0.417000        1.0080           0
+    8738 WT1  5095 TIP3 H2   HT     0.417000        1.0080           0
+    8739 WT1  5098 TIP3 OH2  OT    -0.834000       15.9994           0
+    8740 WT1  5098 TIP3 H1   HT     0.417000        1.0080           0
+    8741 WT1  5098 TIP3 H2   HT     0.417000        1.0080           0
+    8742 WT1  5104 TIP3 OH2  OT    -0.834000       15.9994           0
+    8743 WT1  5104 TIP3 H1   HT     0.417000        1.0080           0
+    8744 WT1  5104 TIP3 H2   HT     0.417000        1.0080           0
+    8745 WT1  5106 TIP3 OH2  OT    -0.834000       15.9994           0
+    8746 WT1  5106 TIP3 H1   HT     0.417000        1.0080           0
+    8747 WT1  5106 TIP3 H2   HT     0.417000        1.0080           0
+    8748 WT1  5108 TIP3 OH2  OT    -0.834000       15.9994           0
+    8749 WT1  5108 TIP3 H1   HT     0.417000        1.0080           0
+    8750 WT1  5108 TIP3 H2   HT     0.417000        1.0080           0
+    8751 WT1  5109 TIP3 OH2  OT    -0.834000       15.9994           0
+    8752 WT1  5109 TIP3 H1   HT     0.417000        1.0080           0
+    8753 WT1  5109 TIP3 H2   HT     0.417000        1.0080           0
+    8754 WT1  5110 TIP3 OH2  OT    -0.834000       15.9994           0
+    8755 WT1  5110 TIP3 H1   HT     0.417000        1.0080           0
+    8756 WT1  5110 TIP3 H2   HT     0.417000        1.0080           0
+    8757 WT1  5111 TIP3 OH2  OT    -0.834000       15.9994           0
+    8758 WT1  5111 TIP3 H1   HT     0.417000        1.0080           0
+    8759 WT1  5111 TIP3 H2   HT     0.417000        1.0080           0
+    8760 WT1  5112 TIP3 OH2  OT    -0.834000       15.9994           0
+    8761 WT1  5112 TIP3 H1   HT     0.417000        1.0080           0
+    8762 WT1  5112 TIP3 H2   HT     0.417000        1.0080           0
+    8763 WT1  5113 TIP3 OH2  OT    -0.834000       15.9994           0
+    8764 WT1  5113 TIP3 H1   HT     0.417000        1.0080           0
+    8765 WT1  5113 TIP3 H2   HT     0.417000        1.0080           0
+    8766 WT1  5115 TIP3 OH2  OT    -0.834000       15.9994           0
+    8767 WT1  5115 TIP3 H1   HT     0.417000        1.0080           0
+    8768 WT1  5115 TIP3 H2   HT     0.417000        1.0080           0
+    8769 WT1  5117 TIP3 OH2  OT    -0.834000       15.9994           0
+    8770 WT1  5117 TIP3 H1   HT     0.417000        1.0080           0
+    8771 WT1  5117 TIP3 H2   HT     0.417000        1.0080           0
+    8772 WT1  5118 TIP3 OH2  OT    -0.834000       15.9994           0
+    8773 WT1  5118 TIP3 H1   HT     0.417000        1.0080           0
+    8774 WT1  5118 TIP3 H2   HT     0.417000        1.0080           0
+    8775 WT1  5121 TIP3 OH2  OT    -0.834000       15.9994           0
+    8776 WT1  5121 TIP3 H1   HT     0.417000        1.0080           0
+    8777 WT1  5121 TIP3 H2   HT     0.417000        1.0080           0
+    8778 WT1  5125 TIP3 OH2  OT    -0.834000       15.9994           0
+    8779 WT1  5125 TIP3 H1   HT     0.417000        1.0080           0
+    8780 WT1  5125 TIP3 H2   HT     0.417000        1.0080           0
+    8781 WT1  5126 TIP3 OH2  OT    -0.834000       15.9994           0
+    8782 WT1  5126 TIP3 H1   HT     0.417000        1.0080           0
+    8783 WT1  5126 TIP3 H2   HT     0.417000        1.0080           0
+    8784 WT1  5127 TIP3 OH2  OT    -0.834000       15.9994           0
+    8785 WT1  5127 TIP3 H1   HT     0.417000        1.0080           0
+    8786 WT1  5127 TIP3 H2   HT     0.417000        1.0080           0
+    8787 WT1  5128 TIP3 OH2  OT    -0.834000       15.9994           0
+    8788 WT1  5128 TIP3 H1   HT     0.417000        1.0080           0
+    8789 WT1  5128 TIP3 H2   HT     0.417000        1.0080           0
+    8790 WT1  5129 TIP3 OH2  OT    -0.834000       15.9994           0
+    8791 WT1  5129 TIP3 H1   HT     0.417000        1.0080           0
+    8792 WT1  5129 TIP3 H2   HT     0.417000        1.0080           0
+    8793 WT1  5130 TIP3 OH2  OT    -0.834000       15.9994           0
+    8794 WT1  5130 TIP3 H1   HT     0.417000        1.0080           0
+    8795 WT1  5130 TIP3 H2   HT     0.417000        1.0080           0
+    8796 WT1  5131 TIP3 OH2  OT    -0.834000       15.9994           0
+    8797 WT1  5131 TIP3 H1   HT     0.417000        1.0080           0
+    8798 WT1  5131 TIP3 H2   HT     0.417000        1.0080           0
+    8799 WT1  5132 TIP3 OH2  OT    -0.834000       15.9994           0
+    8800 WT1  5132 TIP3 H1   HT     0.417000        1.0080           0
+    8801 WT1  5132 TIP3 H2   HT     0.417000        1.0080           0
+    8802 WT1  5133 TIP3 OH2  OT    -0.834000       15.9994           0
+    8803 WT1  5133 TIP3 H1   HT     0.417000        1.0080           0
+    8804 WT1  5133 TIP3 H2   HT     0.417000        1.0080           0
+    8805 WT1  5134 TIP3 OH2  OT    -0.834000       15.9994           0
+    8806 WT1  5134 TIP3 H1   HT     0.417000        1.0080           0
+    8807 WT1  5134 TIP3 H2   HT     0.417000        1.0080           0
+    8808 WT1  5136 TIP3 OH2  OT    -0.834000       15.9994           0
+    8809 WT1  5136 TIP3 H1   HT     0.417000        1.0080           0
+    8810 WT1  5136 TIP3 H2   HT     0.417000        1.0080           0
+    8811 WT1  5137 TIP3 OH2  OT    -0.834000       15.9994           0
+    8812 WT1  5137 TIP3 H1   HT     0.417000        1.0080           0
+    8813 WT1  5137 TIP3 H2   HT     0.417000        1.0080           0
+    8814 WT1  5140 TIP3 OH2  OT    -0.834000       15.9994           0
+    8815 WT1  5140 TIP3 H1   HT     0.417000        1.0080           0
+    8816 WT1  5140 TIP3 H2   HT     0.417000        1.0080           0
+    8817 WT1  5146 TIP3 OH2  OT    -0.834000       15.9994           0
+    8818 WT1  5146 TIP3 H1   HT     0.417000        1.0080           0
+    8819 WT1  5146 TIP3 H2   HT     0.417000        1.0080           0
+    8820 WT1  5147 TIP3 OH2  OT    -0.834000       15.9994           0
+    8821 WT1  5147 TIP3 H1   HT     0.417000        1.0080           0
+    8822 WT1  5147 TIP3 H2   HT     0.417000        1.0080           0
+    8823 WT1  5149 TIP3 OH2  OT    -0.834000       15.9994           0
+    8824 WT1  5149 TIP3 H1   HT     0.417000        1.0080           0
+    8825 WT1  5149 TIP3 H2   HT     0.417000        1.0080           0
+    8826 WT1  5150 TIP3 OH2  OT    -0.834000       15.9994           0
+    8827 WT1  5150 TIP3 H1   HT     0.417000        1.0080           0
+    8828 WT1  5150 TIP3 H2   HT     0.417000        1.0080           0
+    8829 WT1  5152 TIP3 OH2  OT    -0.834000       15.9994           0
+    8830 WT1  5152 TIP3 H1   HT     0.417000        1.0080           0
+    8831 WT1  5152 TIP3 H2   HT     0.417000        1.0080           0
+    8832 WT1  5153 TIP3 OH2  OT    -0.834000       15.9994           0
+    8833 WT1  5153 TIP3 H1   HT     0.417000        1.0080           0
+    8834 WT1  5153 TIP3 H2   HT     0.417000        1.0080           0
+    8835 WT1  5154 TIP3 OH2  OT    -0.834000       15.9994           0
+    8836 WT1  5154 TIP3 H1   HT     0.417000        1.0080           0
+    8837 WT1  5154 TIP3 H2   HT     0.417000        1.0080           0
+    8838 WT1  5156 TIP3 OH2  OT    -0.834000       15.9994           0
+    8839 WT1  5156 TIP3 H1   HT     0.417000        1.0080           0
+    8840 WT1  5156 TIP3 H2   HT     0.417000        1.0080           0
+    8841 WT1  5157 TIP3 OH2  OT    -0.834000       15.9994           0
+    8842 WT1  5157 TIP3 H1   HT     0.417000        1.0080           0
+    8843 WT1  5157 TIP3 H2   HT     0.417000        1.0080           0
+    8844 WT1  5158 TIP3 OH2  OT    -0.834000       15.9994           0
+    8845 WT1  5158 TIP3 H1   HT     0.417000        1.0080           0
+    8846 WT1  5158 TIP3 H2   HT     0.417000        1.0080           0
+    8847 WT1  5161 TIP3 OH2  OT    -0.834000       15.9994           0
+    8848 WT1  5161 TIP3 H1   HT     0.417000        1.0080           0
+    8849 WT1  5161 TIP3 H2   HT     0.417000        1.0080           0
+    8850 WT1  5162 TIP3 OH2  OT    -0.834000       15.9994           0
+    8851 WT1  5162 TIP3 H1   HT     0.417000        1.0080           0
+    8852 WT1  5162 TIP3 H2   HT     0.417000        1.0080           0
+    8853 WT1  5164 TIP3 OH2  OT    -0.834000       15.9994           0
+    8854 WT1  5164 TIP3 H1   HT     0.417000        1.0080           0
+    8855 WT1  5164 TIP3 H2   HT     0.417000        1.0080           0
+    8856 WT1  5165 TIP3 OH2  OT    -0.834000       15.9994           0
+    8857 WT1  5165 TIP3 H1   HT     0.417000        1.0080           0
+    8858 WT1  5165 TIP3 H2   HT     0.417000        1.0080           0
+    8859 WT1  5168 TIP3 OH2  OT    -0.834000       15.9994           0
+    8860 WT1  5168 TIP3 H1   HT     0.417000        1.0080           0
+    8861 WT1  5168 TIP3 H2   HT     0.417000        1.0080           0
+    8862 WT1  5171 TIP3 OH2  OT    -0.834000       15.9994           0
+    8863 WT1  5171 TIP3 H1   HT     0.417000        1.0080           0
+    8864 WT1  5171 TIP3 H2   HT     0.417000        1.0080           0
+    8865 WT1  5172 TIP3 OH2  OT    -0.834000       15.9994           0
+    8866 WT1  5172 TIP3 H1   HT     0.417000        1.0080           0
+    8867 WT1  5172 TIP3 H2   HT     0.417000        1.0080           0
+    8868 WT1  5176 TIP3 OH2  OT    -0.834000       15.9994           0
+    8869 WT1  5176 TIP3 H1   HT     0.417000        1.0080           0
+    8870 WT1  5176 TIP3 H2   HT     0.417000        1.0080           0
+    8871 WT1  5178 TIP3 OH2  OT    -0.834000       15.9994           0
+    8872 WT1  5178 TIP3 H1   HT     0.417000        1.0080           0
+    8873 WT1  5178 TIP3 H2   HT     0.417000        1.0080           0
+    8874 WT1  5180 TIP3 OH2  OT    -0.834000       15.9994           0
+    8875 WT1  5180 TIP3 H1   HT     0.417000        1.0080           0
+    8876 WT1  5180 TIP3 H2   HT     0.417000        1.0080           0
+    8877 WT1  5182 TIP3 OH2  OT    -0.834000       15.9994           0
+    8878 WT1  5182 TIP3 H1   HT     0.417000        1.0080           0
+    8879 WT1  5182 TIP3 H2   HT     0.417000        1.0080           0
+    8880 WT1  5186 TIP3 OH2  OT    -0.834000       15.9994           0
+    8881 WT1  5186 TIP3 H1   HT     0.417000        1.0080           0
+    8882 WT1  5186 TIP3 H2   HT     0.417000        1.0080           0
+    8883 WT1  5188 TIP3 OH2  OT    -0.834000       15.9994           0
+    8884 WT1  5188 TIP3 H1   HT     0.417000        1.0080           0
+    8885 WT1  5188 TIP3 H2   HT     0.417000        1.0080           0
+    8886 WT1  5189 TIP3 OH2  OT    -0.834000       15.9994           0
+    8887 WT1  5189 TIP3 H1   HT     0.417000        1.0080           0
+    8888 WT1  5189 TIP3 H2   HT     0.417000        1.0080           0
+    8889 WT1  5190 TIP3 OH2  OT    -0.834000       15.9994           0
+    8890 WT1  5190 TIP3 H1   HT     0.417000        1.0080           0
+    8891 WT1  5190 TIP3 H2   HT     0.417000        1.0080           0
+    8892 WT1  5191 TIP3 OH2  OT    -0.834000       15.9994           0
+    8893 WT1  5191 TIP3 H1   HT     0.417000        1.0080           0
+    8894 WT1  5191 TIP3 H2   HT     0.417000        1.0080           0
+    8895 WT1  5192 TIP3 OH2  OT    -0.834000       15.9994           0
+    8896 WT1  5192 TIP3 H1   HT     0.417000        1.0080           0
+    8897 WT1  5192 TIP3 H2   HT     0.417000        1.0080           0
+    8898 WT1  5194 TIP3 OH2  OT    -0.834000       15.9994           0
+    8899 WT1  5194 TIP3 H1   HT     0.417000        1.0080           0
+    8900 WT1  5194 TIP3 H2   HT     0.417000        1.0080           0
+    8901 WT1  5195 TIP3 OH2  OT    -0.834000       15.9994           0
+    8902 WT1  5195 TIP3 H1   HT     0.417000        1.0080           0
+    8903 WT1  5195 TIP3 H2   HT     0.417000        1.0080           0
+    8904 WT1  5196 TIP3 OH2  OT    -0.834000       15.9994           0
+    8905 WT1  5196 TIP3 H1   HT     0.417000        1.0080           0
+    8906 WT1  5196 TIP3 H2   HT     0.417000        1.0080           0
+    8907 WT1  5197 TIP3 OH2  OT    -0.834000       15.9994           0
+    8908 WT1  5197 TIP3 H1   HT     0.417000        1.0080           0
+    8909 WT1  5197 TIP3 H2   HT     0.417000        1.0080           0
+    8910 WT1  5198 TIP3 OH2  OT    -0.834000       15.9994           0
+    8911 WT1  5198 TIP3 H1   HT     0.417000        1.0080           0
+    8912 WT1  5198 TIP3 H2   HT     0.417000        1.0080           0
+    8913 WT1  5199 TIP3 OH2  OT    -0.834000       15.9994           0
+    8914 WT1  5199 TIP3 H1   HT     0.417000        1.0080           0
+    8915 WT1  5199 TIP3 H2   HT     0.417000        1.0080           0
+    8916 WT1  5200 TIP3 OH2  OT    -0.834000       15.9994           0
+    8917 WT1  5200 TIP3 H1   HT     0.417000        1.0080           0
+    8918 WT1  5200 TIP3 H2   HT     0.417000        1.0080           0
+    8919 WT1  5201 TIP3 OH2  OT    -0.834000       15.9994           0
+    8920 WT1  5201 TIP3 H1   HT     0.417000        1.0080           0
+    8921 WT1  5201 TIP3 H2   HT     0.417000        1.0080           0
+    8922 WT1  5205 TIP3 OH2  OT    -0.834000       15.9994           0
+    8923 WT1  5205 TIP3 H1   HT     0.417000        1.0080           0
+    8924 WT1  5205 TIP3 H2   HT     0.417000        1.0080           0
+    8925 WT1  5206 TIP3 OH2  OT    -0.834000       15.9994           0
+    8926 WT1  5206 TIP3 H1   HT     0.417000        1.0080           0
+    8927 WT1  5206 TIP3 H2   HT     0.417000        1.0080           0
+    8928 WT1  5211 TIP3 OH2  OT    -0.834000       15.9994           0
+    8929 WT1  5211 TIP3 H1   HT     0.417000        1.0080           0
+    8930 WT1  5211 TIP3 H2   HT     0.417000        1.0080           0
+    8931 WT1  5212 TIP3 OH2  OT    -0.834000       15.9994           0
+    8932 WT1  5212 TIP3 H1   HT     0.417000        1.0080           0
+    8933 WT1  5212 TIP3 H2   HT     0.417000        1.0080           0
+    8934 WT1  5214 TIP3 OH2  OT    -0.834000       15.9994           0
+    8935 WT1  5214 TIP3 H1   HT     0.417000        1.0080           0
+    8936 WT1  5214 TIP3 H2   HT     0.417000        1.0080           0
+    8937 WT1  5215 TIP3 OH2  OT    -0.834000       15.9994           0
+    8938 WT1  5215 TIP3 H1   HT     0.417000        1.0080           0
+    8939 WT1  5215 TIP3 H2   HT     0.417000        1.0080           0
+    8940 WT1  5216 TIP3 OH2  OT    -0.834000       15.9994           0
+    8941 WT1  5216 TIP3 H1   HT     0.417000        1.0080           0
+    8942 WT1  5216 TIP3 H2   HT     0.417000        1.0080           0
+    8943 WT1  5217 TIP3 OH2  OT    -0.834000       15.9994           0
+    8944 WT1  5217 TIP3 H1   HT     0.417000        1.0080           0
+    8945 WT1  5217 TIP3 H2   HT     0.417000        1.0080           0
+    8946 WT1  5218 TIP3 OH2  OT    -0.834000       15.9994           0
+    8947 WT1  5218 TIP3 H1   HT     0.417000        1.0080           0
+    8948 WT1  5218 TIP3 H2   HT     0.417000        1.0080           0
+    8949 WT1  5220 TIP3 OH2  OT    -0.834000       15.9994           0
+    8950 WT1  5220 TIP3 H1   HT     0.417000        1.0080           0
+    8951 WT1  5220 TIP3 H2   HT     0.417000        1.0080           0
+    8952 WT1  5221 TIP3 OH2  OT    -0.834000       15.9994           0
+    8953 WT1  5221 TIP3 H1   HT     0.417000        1.0080           0
+    8954 WT1  5221 TIP3 H2   HT     0.417000        1.0080           0
+    8955 WT1  5223 TIP3 OH2  OT    -0.834000       15.9994           0
+    8956 WT1  5223 TIP3 H1   HT     0.417000        1.0080           0
+    8957 WT1  5223 TIP3 H2   HT     0.417000        1.0080           0
+    8958 WT1  5224 TIP3 OH2  OT    -0.834000       15.9994           0
+    8959 WT1  5224 TIP3 H1   HT     0.417000        1.0080           0
+    8960 WT1  5224 TIP3 H2   HT     0.417000        1.0080           0
+    8961 WT1  5230 TIP3 OH2  OT    -0.834000       15.9994           0
+    8962 WT1  5230 TIP3 H1   HT     0.417000        1.0080           0
+    8963 WT1  5230 TIP3 H2   HT     0.417000        1.0080           0
+    8964 WT1  5231 TIP3 OH2  OT    -0.834000       15.9994           0
+    8965 WT1  5231 TIP3 H1   HT     0.417000        1.0080           0
+    8966 WT1  5231 TIP3 H2   HT     0.417000        1.0080           0
+    8967 WT1  5232 TIP3 OH2  OT    -0.834000       15.9994           0
+    8968 WT1  5232 TIP3 H1   HT     0.417000        1.0080           0
+    8969 WT1  5232 TIP3 H2   HT     0.417000        1.0080           0
+    8970 WT1  5233 TIP3 OH2  OT    -0.834000       15.9994           0
+    8971 WT1  5233 TIP3 H1   HT     0.417000        1.0080           0
+    8972 WT1  5233 TIP3 H2   HT     0.417000        1.0080           0
+    8973 WT1  5234 TIP3 OH2  OT    -0.834000       15.9994           0
+    8974 WT1  5234 TIP3 H1   HT     0.417000        1.0080           0
+    8975 WT1  5234 TIP3 H2   HT     0.417000        1.0080           0
+    8976 WT1  5235 TIP3 OH2  OT    -0.834000       15.9994           0
+    8977 WT1  5235 TIP3 H1   HT     0.417000        1.0080           0
+    8978 WT1  5235 TIP3 H2   HT     0.417000        1.0080           0
+    8979 WT1  5236 TIP3 OH2  OT    -0.834000       15.9994           0
+    8980 WT1  5236 TIP3 H1   HT     0.417000        1.0080           0
+    8981 WT1  5236 TIP3 H2   HT     0.417000        1.0080           0
+    8982 WT1  5237 TIP3 OH2  OT    -0.834000       15.9994           0
+    8983 WT1  5237 TIP3 H1   HT     0.417000        1.0080           0
+    8984 WT1  5237 TIP3 H2   HT     0.417000        1.0080           0
+    8985 WT1  5238 TIP3 OH2  OT    -0.834000       15.9994           0
+    8986 WT1  5238 TIP3 H1   HT     0.417000        1.0080           0
+    8987 WT1  5238 TIP3 H2   HT     0.417000        1.0080           0
+    8988 WT1  5240 TIP3 OH2  OT    -0.834000       15.9994           0
+    8989 WT1  5240 TIP3 H1   HT     0.417000        1.0080           0
+    8990 WT1  5240 TIP3 H2   HT     0.417000        1.0080           0
+    8991 WT1  5241 TIP3 OH2  OT    -0.834000       15.9994           0
+    8992 WT1  5241 TIP3 H1   HT     0.417000        1.0080           0
+    8993 WT1  5241 TIP3 H2   HT     0.417000        1.0080           0
+    8994 WT1  5242 TIP3 OH2  OT    -0.834000       15.9994           0
+    8995 WT1  5242 TIP3 H1   HT     0.417000        1.0080           0
+    8996 WT1  5242 TIP3 H2   HT     0.417000        1.0080           0
+    8997 WT1  5244 TIP3 OH2  OT    -0.834000       15.9994           0
+    8998 WT1  5244 TIP3 H1   HT     0.417000        1.0080           0
+    8999 WT1  5244 TIP3 H2   HT     0.417000        1.0080           0
+    9000 WT1  5251 TIP3 OH2  OT    -0.834000       15.9994           0
+    9001 WT1  5251 TIP3 H1   HT     0.417000        1.0080           0
+    9002 WT1  5251 TIP3 H2   HT     0.417000        1.0080           0
+    9003 WT1  5253 TIP3 OH2  OT    -0.834000       15.9994           0
+    9004 WT1  5253 TIP3 H1   HT     0.417000        1.0080           0
+    9005 WT1  5253 TIP3 H2   HT     0.417000        1.0080           0
+    9006 WT1  5255 TIP3 OH2  OT    -0.834000       15.9994           0
+    9007 WT1  5255 TIP3 H1   HT     0.417000        1.0080           0
+    9008 WT1  5255 TIP3 H2   HT     0.417000        1.0080           0
+    9009 WT1  5257 TIP3 OH2  OT    -0.834000       15.9994           0
+    9010 WT1  5257 TIP3 H1   HT     0.417000        1.0080           0
+    9011 WT1  5257 TIP3 H2   HT     0.417000        1.0080           0
+    9012 WT1  5258 TIP3 OH2  OT    -0.834000       15.9994           0
+    9013 WT1  5258 TIP3 H1   HT     0.417000        1.0080           0
+    9014 WT1  5258 TIP3 H2   HT     0.417000        1.0080           0
+    9015 WT1  5259 TIP3 OH2  OT    -0.834000       15.9994           0
+    9016 WT1  5259 TIP3 H1   HT     0.417000        1.0080           0
+    9017 WT1  5259 TIP3 H2   HT     0.417000        1.0080           0
+    9018 WT1  5260 TIP3 OH2  OT    -0.834000       15.9994           0
+    9019 WT1  5260 TIP3 H1   HT     0.417000        1.0080           0
+    9020 WT1  5260 TIP3 H2   HT     0.417000        1.0080           0
+    9021 WT1  5261 TIP3 OH2  OT    -0.834000       15.9994           0
+    9022 WT1  5261 TIP3 H1   HT     0.417000        1.0080           0
+    9023 WT1  5261 TIP3 H2   HT     0.417000        1.0080           0
+    9024 WT1  5262 TIP3 OH2  OT    -0.834000       15.9994           0
+    9025 WT1  5262 TIP3 H1   HT     0.417000        1.0080           0
+    9026 WT1  5262 TIP3 H2   HT     0.417000        1.0080           0
+    9027 WT1  5263 TIP3 OH2  OT    -0.834000       15.9994           0
+    9028 WT1  5263 TIP3 H1   HT     0.417000        1.0080           0
+    9029 WT1  5263 TIP3 H2   HT     0.417000        1.0080           0
+    9030 WT1  5267 TIP3 OH2  OT    -0.834000       15.9994           0
+    9031 WT1  5267 TIP3 H1   HT     0.417000        1.0080           0
+    9032 WT1  5267 TIP3 H2   HT     0.417000        1.0080           0
+    9033 WT1  5269 TIP3 OH2  OT    -0.834000       15.9994           0
+    9034 WT1  5269 TIP3 H1   HT     0.417000        1.0080           0
+    9035 WT1  5269 TIP3 H2   HT     0.417000        1.0080           0
+    9036 WT1  5270 TIP3 OH2  OT    -0.834000       15.9994           0
+    9037 WT1  5270 TIP3 H1   HT     0.417000        1.0080           0
+    9038 WT1  5270 TIP3 H2   HT     0.417000        1.0080           0
+    9039 WT1  5272 TIP3 OH2  OT    -0.834000       15.9994           0
+    9040 WT1  5272 TIP3 H1   HT     0.417000        1.0080           0
+    9041 WT1  5272 TIP3 H2   HT     0.417000        1.0080           0
+    9042 WT1  5274 TIP3 OH2  OT    -0.834000       15.9994           0
+    9043 WT1  5274 TIP3 H1   HT     0.417000        1.0080           0
+    9044 WT1  5274 TIP3 H2   HT     0.417000        1.0080           0
+    9045 WT1  5275 TIP3 OH2  OT    -0.834000       15.9994           0
+    9046 WT1  5275 TIP3 H1   HT     0.417000        1.0080           0
+    9047 WT1  5275 TIP3 H2   HT     0.417000        1.0080           0
+    9048 WT1  5276 TIP3 OH2  OT    -0.834000       15.9994           0
+    9049 WT1  5276 TIP3 H1   HT     0.417000        1.0080           0
+    9050 WT1  5276 TIP3 H2   HT     0.417000        1.0080           0
+    9051 WT1  5277 TIP3 OH2  OT    -0.834000       15.9994           0
+    9052 WT1  5277 TIP3 H1   HT     0.417000        1.0080           0
+    9053 WT1  5277 TIP3 H2   HT     0.417000        1.0080           0
+    9054 WT1  5278 TIP3 OH2  OT    -0.834000       15.9994           0
+    9055 WT1  5278 TIP3 H1   HT     0.417000        1.0080           0
+    9056 WT1  5278 TIP3 H2   HT     0.417000        1.0080           0
+    9057 WT1  5279 TIP3 OH2  OT    -0.834000       15.9994           0
+    9058 WT1  5279 TIP3 H1   HT     0.417000        1.0080           0
+    9059 WT1  5279 TIP3 H2   HT     0.417000        1.0080           0
+    9060 WT1  5280 TIP3 OH2  OT    -0.834000       15.9994           0
+    9061 WT1  5280 TIP3 H1   HT     0.417000        1.0080           0
+    9062 WT1  5280 TIP3 H2   HT     0.417000        1.0080           0
+    9063 WT1  5281 TIP3 OH2  OT    -0.834000       15.9994           0
+    9064 WT1  5281 TIP3 H1   HT     0.417000        1.0080           0
+    9065 WT1  5281 TIP3 H2   HT     0.417000        1.0080           0
+    9066 WT1  5282 TIP3 OH2  OT    -0.834000       15.9994           0
+    9067 WT1  5282 TIP3 H1   HT     0.417000        1.0080           0
+    9068 WT1  5282 TIP3 H2   HT     0.417000        1.0080           0
+    9069 WT1  5287 TIP3 OH2  OT    -0.834000       15.9994           0
+    9070 WT1  5287 TIP3 H1   HT     0.417000        1.0080           0
+    9071 WT1  5287 TIP3 H2   HT     0.417000        1.0080           0
+    9072 WT1  5292 TIP3 OH2  OT    -0.834000       15.9994           0
+    9073 WT1  5292 TIP3 H1   HT     0.417000        1.0080           0
+    9074 WT1  5292 TIP3 H2   HT     0.417000        1.0080           0
+    9075 WT1  5294 TIP3 OH2  OT    -0.834000       15.9994           0
+    9076 WT1  5294 TIP3 H1   HT     0.417000        1.0080           0
+    9077 WT1  5294 TIP3 H2   HT     0.417000        1.0080           0
+    9078 WT1  5295 TIP3 OH2  OT    -0.834000       15.9994           0
+    9079 WT1  5295 TIP3 H1   HT     0.417000        1.0080           0
+    9080 WT1  5295 TIP3 H2   HT     0.417000        1.0080           0
+    9081 WT1  5299 TIP3 OH2  OT    -0.834000       15.9994           0
+    9082 WT1  5299 TIP3 H1   HT     0.417000        1.0080           0
+    9083 WT1  5299 TIP3 H2   HT     0.417000        1.0080           0
+    9084 WT1  5300 TIP3 OH2  OT    -0.834000       15.9994           0
+    9085 WT1  5300 TIP3 H1   HT     0.417000        1.0080           0
+    9086 WT1  5300 TIP3 H2   HT     0.417000        1.0080           0
+    9087 WT1  5302 TIP3 OH2  OT    -0.834000       15.9994           0
+    9088 WT1  5302 TIP3 H1   HT     0.417000        1.0080           0
+    9089 WT1  5302 TIP3 H2   HT     0.417000        1.0080           0
+    9090 WT1  5303 TIP3 OH2  OT    -0.834000       15.9994           0
+    9091 WT1  5303 TIP3 H1   HT     0.417000        1.0080           0
+    9092 WT1  5303 TIP3 H2   HT     0.417000        1.0080           0
+    9093 WT1  5307 TIP3 OH2  OT    -0.834000       15.9994           0
+    9094 WT1  5307 TIP3 H1   HT     0.417000        1.0080           0
+    9095 WT1  5307 TIP3 H2   HT     0.417000        1.0080           0
+    9096 WT1  5315 TIP3 OH2  OT    -0.834000       15.9994           0
+    9097 WT1  5315 TIP3 H1   HT     0.417000        1.0080           0
+    9098 WT1  5315 TIP3 H2   HT     0.417000        1.0080           0
+    9099 WT1  5317 TIP3 OH2  OT    -0.834000       15.9994           0
+    9100 WT1  5317 TIP3 H1   HT     0.417000        1.0080           0
+    9101 WT1  5317 TIP3 H2   HT     0.417000        1.0080           0
+    9102 WT1  5318 TIP3 OH2  OT    -0.834000       15.9994           0
+    9103 WT1  5318 TIP3 H1   HT     0.417000        1.0080           0
+    9104 WT1  5318 TIP3 H2   HT     0.417000        1.0080           0
+    9105 WT1  5319 TIP3 OH2  OT    -0.834000       15.9994           0
+    9106 WT1  5319 TIP3 H1   HT     0.417000        1.0080           0
+    9107 WT1  5319 TIP3 H2   HT     0.417000        1.0080           0
+    9108 WT1  5320 TIP3 OH2  OT    -0.834000       15.9994           0
+    9109 WT1  5320 TIP3 H1   HT     0.417000        1.0080           0
+    9110 WT1  5320 TIP3 H2   HT     0.417000        1.0080           0
+    9111 WT1  5321 TIP3 OH2  OT    -0.834000       15.9994           0
+    9112 WT1  5321 TIP3 H1   HT     0.417000        1.0080           0
+    9113 WT1  5321 TIP3 H2   HT     0.417000        1.0080           0
+    9114 WT1  5323 TIP3 OH2  OT    -0.834000       15.9994           0
+    9115 WT1  5323 TIP3 H1   HT     0.417000        1.0080           0
+    9116 WT1  5323 TIP3 H2   HT     0.417000        1.0080           0
+    9117 WT1  5324 TIP3 OH2  OT    -0.834000       15.9994           0
+    9118 WT1  5324 TIP3 H1   HT     0.417000        1.0080           0
+    9119 WT1  5324 TIP3 H2   HT     0.417000        1.0080           0
+    9120 WT1  5325 TIP3 OH2  OT    -0.834000       15.9994           0
+    9121 WT1  5325 TIP3 H1   HT     0.417000        1.0080           0
+    9122 WT1  5325 TIP3 H2   HT     0.417000        1.0080           0
+    9123 WT1  5326 TIP3 OH2  OT    -0.834000       15.9994           0
+    9124 WT1  5326 TIP3 H1   HT     0.417000        1.0080           0
+    9125 WT1  5326 TIP3 H2   HT     0.417000        1.0080           0
+    9126 WT1  5327 TIP3 OH2  OT    -0.834000       15.9994           0
+    9127 WT1  5327 TIP3 H1   HT     0.417000        1.0080           0
+    9128 WT1  5327 TIP3 H2   HT     0.417000        1.0080           0
+    9129 WT1  5329 TIP3 OH2  OT    -0.834000       15.9994           0
+    9130 WT1  5329 TIP3 H1   HT     0.417000        1.0080           0
+    9131 WT1  5329 TIP3 H2   HT     0.417000        1.0080           0
+    9132 WT1  5330 TIP3 OH2  OT    -0.834000       15.9994           0
+    9133 WT1  5330 TIP3 H1   HT     0.417000        1.0080           0
+    9134 WT1  5330 TIP3 H2   HT     0.417000        1.0080           0
+    9135 WT1  5335 TIP3 OH2  OT    -0.834000       15.9994           0
+    9136 WT1  5335 TIP3 H1   HT     0.417000        1.0080           0
+    9137 WT1  5335 TIP3 H2   HT     0.417000        1.0080           0
+    9138 WT1  5336 TIP3 OH2  OT    -0.834000       15.9994           0
+    9139 WT1  5336 TIP3 H1   HT     0.417000        1.0080           0
+    9140 WT1  5336 TIP3 H2   HT     0.417000        1.0080           0
+    9141 WT1  5337 TIP3 OH2  OT    -0.834000       15.9994           0
+    9142 WT1  5337 TIP3 H1   HT     0.417000        1.0080           0
+    9143 WT1  5337 TIP3 H2   HT     0.417000        1.0080           0
+    9144 WT1  5339 TIP3 OH2  OT    -0.834000       15.9994           0
+    9145 WT1  5339 TIP3 H1   HT     0.417000        1.0080           0
+    9146 WT1  5339 TIP3 H2   HT     0.417000        1.0080           0
+    9147 WT1  5340 TIP3 OH2  OT    -0.834000       15.9994           0
+    9148 WT1  5340 TIP3 H1   HT     0.417000        1.0080           0
+    9149 WT1  5340 TIP3 H2   HT     0.417000        1.0080           0
+    9150 WT1  5341 TIP3 OH2  OT    -0.834000       15.9994           0
+    9151 WT1  5341 TIP3 H1   HT     0.417000        1.0080           0
+    9152 WT1  5341 TIP3 H2   HT     0.417000        1.0080           0
+    9153 WT1  5342 TIP3 OH2  OT    -0.834000       15.9994           0
+    9154 WT1  5342 TIP3 H1   HT     0.417000        1.0080           0
+    9155 WT1  5342 TIP3 H2   HT     0.417000        1.0080           0
+    9156 WT1  5343 TIP3 OH2  OT    -0.834000       15.9994           0
+    9157 WT1  5343 TIP3 H1   HT     0.417000        1.0080           0
+    9158 WT1  5343 TIP3 H2   HT     0.417000        1.0080           0
+    9159 WT1  5344 TIP3 OH2  OT    -0.834000       15.9994           0
+    9160 WT1  5344 TIP3 H1   HT     0.417000        1.0080           0
+    9161 WT1  5344 TIP3 H2   HT     0.417000        1.0080           0
+    9162 WT1  5347 TIP3 OH2  OT    -0.834000       15.9994           0
+    9163 WT1  5347 TIP3 H1   HT     0.417000        1.0080           0
+    9164 WT1  5347 TIP3 H2   HT     0.417000        1.0080           0
+    9165 WT1  5348 TIP3 OH2  OT    -0.834000       15.9994           0
+    9166 WT1  5348 TIP3 H1   HT     0.417000        1.0080           0
+    9167 WT1  5348 TIP3 H2   HT     0.417000        1.0080           0
+    9168 WT1  5349 TIP3 OH2  OT    -0.834000       15.9994           0
+    9169 WT1  5349 TIP3 H1   HT     0.417000        1.0080           0
+    9170 WT1  5349 TIP3 H2   HT     0.417000        1.0080           0
+    9171 WT1  5355 TIP3 OH2  OT    -0.834000       15.9994           0
+    9172 WT1  5355 TIP3 H1   HT     0.417000        1.0080           0
+    9173 WT1  5355 TIP3 H2   HT     0.417000        1.0080           0
+    9174 WT1  5358 TIP3 OH2  OT    -0.834000       15.9994           0
+    9175 WT1  5358 TIP3 H1   HT     0.417000        1.0080           0
+    9176 WT1  5358 TIP3 H2   HT     0.417000        1.0080           0
+    9177 WT1  5360 TIP3 OH2  OT    -0.834000       15.9994           0
+    9178 WT1  5360 TIP3 H1   HT     0.417000        1.0080           0
+    9179 WT1  5360 TIP3 H2   HT     0.417000        1.0080           0
+    9180 WT1  5361 TIP3 OH2  OT    -0.834000       15.9994           0
+    9181 WT1  5361 TIP3 H1   HT     0.417000        1.0080           0
+    9182 WT1  5361 TIP3 H2   HT     0.417000        1.0080           0
+    9183 WT1  5364 TIP3 OH2  OT    -0.834000       15.9994           0
+    9184 WT1  5364 TIP3 H1   HT     0.417000        1.0080           0
+    9185 WT1  5364 TIP3 H2   HT     0.417000        1.0080           0
+    9186 WT1  5365 TIP3 OH2  OT    -0.834000       15.9994           0
+    9187 WT1  5365 TIP3 H1   HT     0.417000        1.0080           0
+    9188 WT1  5365 TIP3 H2   HT     0.417000        1.0080           0
+    9189 WT1  5366 TIP3 OH2  OT    -0.834000       15.9994           0
+    9190 WT1  5366 TIP3 H1   HT     0.417000        1.0080           0
+    9191 WT1  5366 TIP3 H2   HT     0.417000        1.0080           0
+    9192 WT1  5367 TIP3 OH2  OT    -0.834000       15.9994           0
+    9193 WT1  5367 TIP3 H1   HT     0.417000        1.0080           0
+    9194 WT1  5367 TIP3 H2   HT     0.417000        1.0080           0
+    9195 WT1  5368 TIP3 OH2  OT    -0.834000       15.9994           0
+    9196 WT1  5368 TIP3 H1   HT     0.417000        1.0080           0
+    9197 WT1  5368 TIP3 H2   HT     0.417000        1.0080           0
+    9198 WT1  5369 TIP3 OH2  OT    -0.834000       15.9994           0
+    9199 WT1  5369 TIP3 H1   HT     0.417000        1.0080           0
+    9200 WT1  5369 TIP3 H2   HT     0.417000        1.0080           0
+    9201 WT1  5370 TIP3 OH2  OT    -0.834000       15.9994           0
+    9202 WT1  5370 TIP3 H1   HT     0.417000        1.0080           0
+    9203 WT1  5370 TIP3 H2   HT     0.417000        1.0080           0
+    9204 WT1  5371 TIP3 OH2  OT    -0.834000       15.9994           0
+    9205 WT1  5371 TIP3 H1   HT     0.417000        1.0080           0
+    9206 WT1  5371 TIP3 H2   HT     0.417000        1.0080           0
+    9207 WT1  5375 TIP3 OH2  OT    -0.834000       15.9994           0
+    9208 WT1  5375 TIP3 H1   HT     0.417000        1.0080           0
+    9209 WT1  5375 TIP3 H2   HT     0.417000        1.0080           0
+    9210 WT1  5377 TIP3 OH2  OT    -0.834000       15.9994           0
+    9211 WT1  5377 TIP3 H1   HT     0.417000        1.0080           0
+    9212 WT1  5377 TIP3 H2   HT     0.417000        1.0080           0
+    9213 WT1  5378 TIP3 OH2  OT    -0.834000       15.9994           0
+    9214 WT1  5378 TIP3 H1   HT     0.417000        1.0080           0
+    9215 WT1  5378 TIP3 H2   HT     0.417000        1.0080           0
+    9216 WT1  5380 TIP3 OH2  OT    -0.834000       15.9994           0
+    9217 WT1  5380 TIP3 H1   HT     0.417000        1.0080           0
+    9218 WT1  5380 TIP3 H2   HT     0.417000        1.0080           0
+    9219 WT1  5381 TIP3 OH2  OT    -0.834000       15.9994           0
+    9220 WT1  5381 TIP3 H1   HT     0.417000        1.0080           0
+    9221 WT1  5381 TIP3 H2   HT     0.417000        1.0080           0
+    9222 WT1  5382 TIP3 OH2  OT    -0.834000       15.9994           0
+    9223 WT1  5382 TIP3 H1   HT     0.417000        1.0080           0
+    9224 WT1  5382 TIP3 H2   HT     0.417000        1.0080           0
+    9225 WT1  5383 TIP3 OH2  OT    -0.834000       15.9994           0
+    9226 WT1  5383 TIP3 H1   HT     0.417000        1.0080           0
+    9227 WT1  5383 TIP3 H2   HT     0.417000        1.0080           0
+    9228 WT1  5384 TIP3 OH2  OT    -0.834000       15.9994           0
+    9229 WT1  5384 TIP3 H1   HT     0.417000        1.0080           0
+    9230 WT1  5384 TIP3 H2   HT     0.417000        1.0080           0
+    9231 WT1  5385 TIP3 OH2  OT    -0.834000       15.9994           0
+    9232 WT1  5385 TIP3 H1   HT     0.417000        1.0080           0
+    9233 WT1  5385 TIP3 H2   HT     0.417000        1.0080           0
+    9234 WT1  5389 TIP3 OH2  OT    -0.834000       15.9994           0
+    9235 WT1  5389 TIP3 H1   HT     0.417000        1.0080           0
+    9236 WT1  5389 TIP3 H2   HT     0.417000        1.0080           0
+    9237 WT1  5392 TIP3 OH2  OT    -0.834000       15.9994           0
+    9238 WT1  5392 TIP3 H1   HT     0.417000        1.0080           0
+    9239 WT1  5392 TIP3 H2   HT     0.417000        1.0080           0
+    9240 WT1  5393 TIP3 OH2  OT    -0.834000       15.9994           0
+    9241 WT1  5393 TIP3 H1   HT     0.417000        1.0080           0
+    9242 WT1  5393 TIP3 H2   HT     0.417000        1.0080           0
+    9243 WT1  5396 TIP3 OH2  OT    -0.834000       15.9994           0
+    9244 WT1  5396 TIP3 H1   HT     0.417000        1.0080           0
+    9245 WT1  5396 TIP3 H2   HT     0.417000        1.0080           0
+    9246 WT1  5400 TIP3 OH2  OT    -0.834000       15.9994           0
+    9247 WT1  5400 TIP3 H1   HT     0.417000        1.0080           0
+    9248 WT1  5400 TIP3 H2   HT     0.417000        1.0080           0
+    9249 WT1  5401 TIP3 OH2  OT    -0.834000       15.9994           0
+    9250 WT1  5401 TIP3 H1   HT     0.417000        1.0080           0
+    9251 WT1  5401 TIP3 H2   HT     0.417000        1.0080           0
+    9252 WT1  5403 TIP3 OH2  OT    -0.834000       15.9994           0
+    9253 WT1  5403 TIP3 H1   HT     0.417000        1.0080           0
+    9254 WT1  5403 TIP3 H2   HT     0.417000        1.0080           0
+    9255 WT1  5404 TIP3 OH2  OT    -0.834000       15.9994           0
+    9256 WT1  5404 TIP3 H1   HT     0.417000        1.0080           0
+    9257 WT1  5404 TIP3 H2   HT     0.417000        1.0080           0
+    9258 WT1  5406 TIP3 OH2  OT    -0.834000       15.9994           0
+    9259 WT1  5406 TIP3 H1   HT     0.417000        1.0080           0
+    9260 WT1  5406 TIP3 H2   HT     0.417000        1.0080           0
+    9261 WT1  5408 TIP3 OH2  OT    -0.834000       15.9994           0
+    9262 WT1  5408 TIP3 H1   HT     0.417000        1.0080           0
+    9263 WT1  5408 TIP3 H2   HT     0.417000        1.0080           0
+    9264 WT1  5409 TIP3 OH2  OT    -0.834000       15.9994           0
+    9265 WT1  5409 TIP3 H1   HT     0.417000        1.0080           0
+    9266 WT1  5409 TIP3 H2   HT     0.417000        1.0080           0
+    9267 WT1  5410 TIP3 OH2  OT    -0.834000       15.9994           0
+    9268 WT1  5410 TIP3 H1   HT     0.417000        1.0080           0
+    9269 WT1  5410 TIP3 H2   HT     0.417000        1.0080           0
+    9270 WT1  5411 TIP3 OH2  OT    -0.834000       15.9994           0
+    9271 WT1  5411 TIP3 H1   HT     0.417000        1.0080           0
+    9272 WT1  5411 TIP3 H2   HT     0.417000        1.0080           0
+    9273 WT1  5412 TIP3 OH2  OT    -0.834000       15.9994           0
+    9274 WT1  5412 TIP3 H1   HT     0.417000        1.0080           0
+    9275 WT1  5412 TIP3 H2   HT     0.417000        1.0080           0
+    9276 WT1  5418 TIP3 OH2  OT    -0.834000       15.9994           0
+    9277 WT1  5418 TIP3 H1   HT     0.417000        1.0080           0
+    9278 WT1  5418 TIP3 H2   HT     0.417000        1.0080           0
+    9279 WT1  5419 TIP3 OH2  OT    -0.834000       15.9994           0
+    9280 WT1  5419 TIP3 H1   HT     0.417000        1.0080           0
+    9281 WT1  5419 TIP3 H2   HT     0.417000        1.0080           0
+    9282 WT1  5421 TIP3 OH2  OT    -0.834000       15.9994           0
+    9283 WT1  5421 TIP3 H1   HT     0.417000        1.0080           0
+    9284 WT1  5421 TIP3 H2   HT     0.417000        1.0080           0
+    9285 WT1  5423 TIP3 OH2  OT    -0.834000       15.9994           0
+    9286 WT1  5423 TIP3 H1   HT     0.417000        1.0080           0
+    9287 WT1  5423 TIP3 H2   HT     0.417000        1.0080           0
+    9288 WT1  5424 TIP3 OH2  OT    -0.834000       15.9994           0
+    9289 WT1  5424 TIP3 H1   HT     0.417000        1.0080           0
+    9290 WT1  5424 TIP3 H2   HT     0.417000        1.0080           0
+    9291 WT1  5425 TIP3 OH2  OT    -0.834000       15.9994           0
+    9292 WT1  5425 TIP3 H1   HT     0.417000        1.0080           0
+    9293 WT1  5425 TIP3 H2   HT     0.417000        1.0080           0
+    9294 WT1  5426 TIP3 OH2  OT    -0.834000       15.9994           0
+    9295 WT1  5426 TIP3 H1   HT     0.417000        1.0080           0
+    9296 WT1  5426 TIP3 H2   HT     0.417000        1.0080           0
+    9297 WT1  5427 TIP3 OH2  OT    -0.834000       15.9994           0
+    9298 WT1  5427 TIP3 H1   HT     0.417000        1.0080           0
+    9299 WT1  5427 TIP3 H2   HT     0.417000        1.0080           0
+    9300 WT1  5428 TIP3 OH2  OT    -0.834000       15.9994           0
+    9301 WT1  5428 TIP3 H1   HT     0.417000        1.0080           0
+    9302 WT1  5428 TIP3 H2   HT     0.417000        1.0080           0
+    9303 WT1  5429 TIP3 OH2  OT    -0.834000       15.9994           0
+    9304 WT1  5429 TIP3 H1   HT     0.417000        1.0080           0
+    9305 WT1  5429 TIP3 H2   HT     0.417000        1.0080           0
+    9306 WT1  5430 TIP3 OH2  OT    -0.834000       15.9994           0
+    9307 WT1  5430 TIP3 H1   HT     0.417000        1.0080           0
+    9308 WT1  5430 TIP3 H2   HT     0.417000        1.0080           0
+    9309 WT1  5431 TIP3 OH2  OT    -0.834000       15.9994           0
+    9310 WT1  5431 TIP3 H1   HT     0.417000        1.0080           0
+    9311 WT1  5431 TIP3 H2   HT     0.417000        1.0080           0
+    9312 WT1  5433 TIP3 OH2  OT    -0.834000       15.9994           0
+    9313 WT1  5433 TIP3 H1   HT     0.417000        1.0080           0
+    9314 WT1  5433 TIP3 H2   HT     0.417000        1.0080           0
+    9315 WT1  5434 TIP3 OH2  OT    -0.834000       15.9994           0
+    9316 WT1  5434 TIP3 H1   HT     0.417000        1.0080           0
+    9317 WT1  5434 TIP3 H2   HT     0.417000        1.0080           0
+    9318 WT1  5440 TIP3 OH2  OT    -0.834000       15.9994           0
+    9319 WT1  5440 TIP3 H1   HT     0.417000        1.0080           0
+    9320 WT1  5440 TIP3 H2   HT     0.417000        1.0080           0
+    9321 WT1  5443 TIP3 OH2  OT    -0.834000       15.9994           0
+    9322 WT1  5443 TIP3 H1   HT     0.417000        1.0080           0
+    9323 WT1  5443 TIP3 H2   HT     0.417000        1.0080           0
+    9324 WT1  5444 TIP3 OH2  OT    -0.834000       15.9994           0
+    9325 WT1  5444 TIP3 H1   HT     0.417000        1.0080           0
+    9326 WT1  5444 TIP3 H2   HT     0.417000        1.0080           0
+    9327 WT1  5445 TIP3 OH2  OT    -0.834000       15.9994           0
+    9328 WT1  5445 TIP3 H1   HT     0.417000        1.0080           0
+    9329 WT1  5445 TIP3 H2   HT     0.417000        1.0080           0
+    9330 WT1  5446 TIP3 OH2  OT    -0.834000       15.9994           0
+    9331 WT1  5446 TIP3 H1   HT     0.417000        1.0080           0
+    9332 WT1  5446 TIP3 H2   HT     0.417000        1.0080           0
+    9333 WT1  5448 TIP3 OH2  OT    -0.834000       15.9994           0
+    9334 WT1  5448 TIP3 H1   HT     0.417000        1.0080           0
+    9335 WT1  5448 TIP3 H2   HT     0.417000        1.0080           0
+    9336 WT1  5451 TIP3 OH2  OT    -0.834000       15.9994           0
+    9337 WT1  5451 TIP3 H1   HT     0.417000        1.0080           0
+    9338 WT1  5451 TIP3 H2   HT     0.417000        1.0080           0
+    9339 WT1  5452 TIP3 OH2  OT    -0.834000       15.9994           0
+    9340 WT1  5452 TIP3 H1   HT     0.417000        1.0080           0
+    9341 WT1  5452 TIP3 H2   HT     0.417000        1.0080           0
+    9342 WT1  5453 TIP3 OH2  OT    -0.834000       15.9994           0
+    9343 WT1  5453 TIP3 H1   HT     0.417000        1.0080           0
+    9344 WT1  5453 TIP3 H2   HT     0.417000        1.0080           0
+    9345 WT1  5454 TIP3 OH2  OT    -0.834000       15.9994           0
+    9346 WT1  5454 TIP3 H1   HT     0.417000        1.0080           0
+    9347 WT1  5454 TIP3 H2   HT     0.417000        1.0080           0
+    9348 WT1  5455 TIP3 OH2  OT    -0.834000       15.9994           0
+    9349 WT1  5455 TIP3 H1   HT     0.417000        1.0080           0
+    9350 WT1  5455 TIP3 H2   HT     0.417000        1.0080           0
+    9351 WT1  5456 TIP3 OH2  OT    -0.834000       15.9994           0
+    9352 WT1  5456 TIP3 H1   HT     0.417000        1.0080           0
+    9353 WT1  5456 TIP3 H2   HT     0.417000        1.0080           0
+    9354 WT1  5461 TIP3 OH2  OT    -0.834000       15.9994           0
+    9355 WT1  5461 TIP3 H1   HT     0.417000        1.0080           0
+    9356 WT1  5461 TIP3 H2   HT     0.417000        1.0080           0
+    9357 WT1  5462 TIP3 OH2  OT    -0.834000       15.9994           0
+    9358 WT1  5462 TIP3 H1   HT     0.417000        1.0080           0
+    9359 WT1  5462 TIP3 H2   HT     0.417000        1.0080           0
+    9360 WT1  5463 TIP3 OH2  OT    -0.834000       15.9994           0
+    9361 WT1  5463 TIP3 H1   HT     0.417000        1.0080           0
+    9362 WT1  5463 TIP3 H2   HT     0.417000        1.0080           0
+    9363 WT1  5465 TIP3 OH2  OT    -0.834000       15.9994           0
+    9364 WT1  5465 TIP3 H1   HT     0.417000        1.0080           0
+    9365 WT1  5465 TIP3 H2   HT     0.417000        1.0080           0
+    9366 WT1  5466 TIP3 OH2  OT    -0.834000       15.9994           0
+    9367 WT1  5466 TIP3 H1   HT     0.417000        1.0080           0
+    9368 WT1  5466 TIP3 H2   HT     0.417000        1.0080           0
+    9369 WT1  5468 TIP3 OH2  OT    -0.834000       15.9994           0
+    9370 WT1  5468 TIP3 H1   HT     0.417000        1.0080           0
+    9371 WT1  5468 TIP3 H2   HT     0.417000        1.0080           0
+    9372 WT1  5470 TIP3 OH2  OT    -0.834000       15.9994           0
+    9373 WT1  5470 TIP3 H1   HT     0.417000        1.0080           0
+    9374 WT1  5470 TIP3 H2   HT     0.417000        1.0080           0
+    9375 WT1  5472 TIP3 OH2  OT    -0.834000       15.9994           0
+    9376 WT1  5472 TIP3 H1   HT     0.417000        1.0080           0
+    9377 WT1  5472 TIP3 H2   HT     0.417000        1.0080           0
+    9378 WT1  5473 TIP3 OH2  OT    -0.834000       15.9994           0
+    9379 WT1  5473 TIP3 H1   HT     0.417000        1.0080           0
+    9380 WT1  5473 TIP3 H2   HT     0.417000        1.0080           0
+    9381 WT1  5484 TIP3 OH2  OT    -0.834000       15.9994           0
+    9382 WT1  5484 TIP3 H1   HT     0.417000        1.0080           0
+    9383 WT1  5484 TIP3 H2   HT     0.417000        1.0080           0
+    9384 WT1  5487 TIP3 OH2  OT    -0.834000       15.9994           0
+    9385 WT1  5487 TIP3 H1   HT     0.417000        1.0080           0
+    9386 WT1  5487 TIP3 H2   HT     0.417000        1.0080           0
+    9387 WT1  5488 TIP3 OH2  OT    -0.834000       15.9994           0
+    9388 WT1  5488 TIP3 H1   HT     0.417000        1.0080           0
+    9389 WT1  5488 TIP3 H2   HT     0.417000        1.0080           0
+    9390 WT1  5489 TIP3 OH2  OT    -0.834000       15.9994           0
+    9391 WT1  5489 TIP3 H1   HT     0.417000        1.0080           0
+    9392 WT1  5489 TIP3 H2   HT     0.417000        1.0080           0
+    9393 WT1  5490 TIP3 OH2  OT    -0.834000       15.9994           0
+    9394 WT1  5490 TIP3 H1   HT     0.417000        1.0080           0
+    9395 WT1  5490 TIP3 H2   HT     0.417000        1.0080           0
+    9396 WT1  5493 TIP3 OH2  OT    -0.834000       15.9994           0
+    9397 WT1  5493 TIP3 H1   HT     0.417000        1.0080           0
+    9398 WT1  5493 TIP3 H2   HT     0.417000        1.0080           0
+    9399 WT1  5497 TIP3 OH2  OT    -0.834000       15.9994           0
+    9400 WT1  5497 TIP3 H1   HT     0.417000        1.0080           0
+    9401 WT1  5497 TIP3 H2   HT     0.417000        1.0080           0
+    9402 WT1  5501 TIP3 OH2  OT    -0.834000       15.9994           0
+    9403 WT1  5501 TIP3 H1   HT     0.417000        1.0080           0
+    9404 WT1  5501 TIP3 H2   HT     0.417000        1.0080           0
+    9405 WT1  5504 TIP3 OH2  OT    -0.834000       15.9994           0
+    9406 WT1  5504 TIP3 H1   HT     0.417000        1.0080           0
+    9407 WT1  5504 TIP3 H2   HT     0.417000        1.0080           0
+    9408 WT1  5505 TIP3 OH2  OT    -0.834000       15.9994           0
+    9409 WT1  5505 TIP3 H1   HT     0.417000        1.0080           0
+    9410 WT1  5505 TIP3 H2   HT     0.417000        1.0080           0
+    9411 WT1  5507 TIP3 OH2  OT    -0.834000       15.9994           0
+    9412 WT1  5507 TIP3 H1   HT     0.417000        1.0080           0
+    9413 WT1  5507 TIP3 H2   HT     0.417000        1.0080           0
+    9414 WT1  5508 TIP3 OH2  OT    -0.834000       15.9994           0
+    9415 WT1  5508 TIP3 H1   HT     0.417000        1.0080           0
+    9416 WT1  5508 TIP3 H2   HT     0.417000        1.0080           0
+    9417 WT1  5509 TIP3 OH2  OT    -0.834000       15.9994           0
+    9418 WT1  5509 TIP3 H1   HT     0.417000        1.0080           0
+    9419 WT1  5509 TIP3 H2   HT     0.417000        1.0080           0
+    9420 WT1  5510 TIP3 OH2  OT    -0.834000       15.9994           0
+    9421 WT1  5510 TIP3 H1   HT     0.417000        1.0080           0
+    9422 WT1  5510 TIP3 H2   HT     0.417000        1.0080           0
+    9423 WT1  5511 TIP3 OH2  OT    -0.834000       15.9994           0
+    9424 WT1  5511 TIP3 H1   HT     0.417000        1.0080           0
+    9425 WT1  5511 TIP3 H2   HT     0.417000        1.0080           0
+    9426 WT1  5514 TIP3 OH2  OT    -0.834000       15.9994           0
+    9427 WT1  5514 TIP3 H1   HT     0.417000        1.0080           0
+    9428 WT1  5514 TIP3 H2   HT     0.417000        1.0080           0
+    9429 WT1  5520 TIP3 OH2  OT    -0.834000       15.9994           0
+    9430 WT1  5520 TIP3 H1   HT     0.417000        1.0080           0
+    9431 WT1  5520 TIP3 H2   HT     0.417000        1.0080           0
+    9432 WT1  5522 TIP3 OH2  OT    -0.834000       15.9994           0
+    9433 WT1  5522 TIP3 H1   HT     0.417000        1.0080           0
+    9434 WT1  5522 TIP3 H2   HT     0.417000        1.0080           0
+    9435 WT1  5528 TIP3 OH2  OT    -0.834000       15.9994           0
+    9436 WT1  5528 TIP3 H1   HT     0.417000        1.0080           0
+    9437 WT1  5528 TIP3 H2   HT     0.417000        1.0080           0
+    9438 WT1  5530 TIP3 OH2  OT    -0.834000       15.9994           0
+    9439 WT1  5530 TIP3 H1   HT     0.417000        1.0080           0
+    9440 WT1  5530 TIP3 H2   HT     0.417000        1.0080           0
+    9441 WT1  5531 TIP3 OH2  OT    -0.834000       15.9994           0
+    9442 WT1  5531 TIP3 H1   HT     0.417000        1.0080           0
+    9443 WT1  5531 TIP3 H2   HT     0.417000        1.0080           0
+    9444 WT1  5532 TIP3 OH2  OT    -0.834000       15.9994           0
+    9445 WT1  5532 TIP3 H1   HT     0.417000        1.0080           0
+    9446 WT1  5532 TIP3 H2   HT     0.417000        1.0080           0
+    9447 WT1  5535 TIP3 OH2  OT    -0.834000       15.9994           0
+    9448 WT1  5535 TIP3 H1   HT     0.417000        1.0080           0
+    9449 WT1  5535 TIP3 H2   HT     0.417000        1.0080           0
+    9450 WT1  5537 TIP3 OH2  OT    -0.834000       15.9994           0
+    9451 WT1  5537 TIP3 H1   HT     0.417000        1.0080           0
+    9452 WT1  5537 TIP3 H2   HT     0.417000        1.0080           0
+    9453 WT1  5539 TIP3 OH2  OT    -0.834000       15.9994           0
+    9454 WT1  5539 TIP3 H1   HT     0.417000        1.0080           0
+    9455 WT1  5539 TIP3 H2   HT     0.417000        1.0080           0
+    9456 WT1  5545 TIP3 OH2  OT    -0.834000       15.9994           0
+    9457 WT1  5545 TIP3 H1   HT     0.417000        1.0080           0
+    9458 WT1  5545 TIP3 H2   HT     0.417000        1.0080           0
+    9459 WT1  5548 TIP3 OH2  OT    -0.834000       15.9994           0
+    9460 WT1  5548 TIP3 H1   HT     0.417000        1.0080           0
+    9461 WT1  5548 TIP3 H2   HT     0.417000        1.0080           0
+    9462 WT1  5550 TIP3 OH2  OT    -0.834000       15.9994           0
+    9463 WT1  5550 TIP3 H1   HT     0.417000        1.0080           0
+    9464 WT1  5550 TIP3 H2   HT     0.417000        1.0080           0
+    9465 WT1  5551 TIP3 OH2  OT    -0.834000       15.9994           0
+    9466 WT1  5551 TIP3 H1   HT     0.417000        1.0080           0
+    9467 WT1  5551 TIP3 H2   HT     0.417000        1.0080           0
+    9468 WT1  5552 TIP3 OH2  OT    -0.834000       15.9994           0
+    9469 WT1  5552 TIP3 H1   HT     0.417000        1.0080           0
+    9470 WT1  5552 TIP3 H2   HT     0.417000        1.0080           0
+    9471 WT1  5553 TIP3 OH2  OT    -0.834000       15.9994           0
+    9472 WT1  5553 TIP3 H1   HT     0.417000        1.0080           0
+    9473 WT1  5553 TIP3 H2   HT     0.417000        1.0080           0
+    9474 WT1  5554 TIP3 OH2  OT    -0.834000       15.9994           0
+    9475 WT1  5554 TIP3 H1   HT     0.417000        1.0080           0
+    9476 WT1  5554 TIP3 H2   HT     0.417000        1.0080           0
+    9477 WT1  5555 TIP3 OH2  OT    -0.834000       15.9994           0
+    9478 WT1  5555 TIP3 H1   HT     0.417000        1.0080           0
+    9479 WT1  5555 TIP3 H2   HT     0.417000        1.0080           0
+    9480 WT1  5557 TIP3 OH2  OT    -0.834000       15.9994           0
+    9481 WT1  5557 TIP3 H1   HT     0.417000        1.0080           0
+    9482 WT1  5557 TIP3 H2   HT     0.417000        1.0080           0
+    9483 WT1  5558 TIP3 OH2  OT    -0.834000       15.9994           0
+    9484 WT1  5558 TIP3 H1   HT     0.417000        1.0080           0
+    9485 WT1  5558 TIP3 H2   HT     0.417000        1.0080           0
+    9486 WT1  5560 TIP3 OH2  OT    -0.834000       15.9994           0
+    9487 WT1  5560 TIP3 H1   HT     0.417000        1.0080           0
+    9488 WT1  5560 TIP3 H2   HT     0.417000        1.0080           0
+    9489 WT1  5566 TIP3 OH2  OT    -0.834000       15.9994           0
+    9490 WT1  5566 TIP3 H1   HT     0.417000        1.0080           0
+    9491 WT1  5566 TIP3 H2   HT     0.417000        1.0080           0
+    9492 WT1  5567 TIP3 OH2  OT    -0.834000       15.9994           0
+    9493 WT1  5567 TIP3 H1   HT     0.417000        1.0080           0
+    9494 WT1  5567 TIP3 H2   HT     0.417000        1.0080           0
+    9495 WT1  5568 TIP3 OH2  OT    -0.834000       15.9994           0
+    9496 WT1  5568 TIP3 H1   HT     0.417000        1.0080           0
+    9497 WT1  5568 TIP3 H2   HT     0.417000        1.0080           0
+    9498 WT1  5569 TIP3 OH2  OT    -0.834000       15.9994           0
+    9499 WT1  5569 TIP3 H1   HT     0.417000        1.0080           0
+    9500 WT1  5569 TIP3 H2   HT     0.417000        1.0080           0
+    9501 WT1  5571 TIP3 OH2  OT    -0.834000       15.9994           0
+    9502 WT1  5571 TIP3 H1   HT     0.417000        1.0080           0
+    9503 WT1  5571 TIP3 H2   HT     0.417000        1.0080           0
+    9504 WT1  5572 TIP3 OH2  OT    -0.834000       15.9994           0
+    9505 WT1  5572 TIP3 H1   HT     0.417000        1.0080           0
+    9506 WT1  5572 TIP3 H2   HT     0.417000        1.0080           0
+    9507 WT1  5574 TIP3 OH2  OT    -0.834000       15.9994           0
+    9508 WT1  5574 TIP3 H1   HT     0.417000        1.0080           0
+    9509 WT1  5574 TIP3 H2   HT     0.417000        1.0080           0
+    9510 WT1  5590 TIP3 OH2  OT    -0.834000       15.9994           0
+    9511 WT1  5590 TIP3 H1   HT     0.417000        1.0080           0
+    9512 WT1  5590 TIP3 H2   HT     0.417000        1.0080           0
+    9513 WT1  5591 TIP3 OH2  OT    -0.834000       15.9994           0
+    9514 WT1  5591 TIP3 H1   HT     0.417000        1.0080           0
+    9515 WT1  5591 TIP3 H2   HT     0.417000        1.0080           0
+    9516 WT1  5592 TIP3 OH2  OT    -0.834000       15.9994           0
+    9517 WT1  5592 TIP3 H1   HT     0.417000        1.0080           0
+    9518 WT1  5592 TIP3 H2   HT     0.417000        1.0080           0
+    9519 WT1  5593 TIP3 OH2  OT    -0.834000       15.9994           0
+    9520 WT1  5593 TIP3 H1   HT     0.417000        1.0080           0
+    9521 WT1  5593 TIP3 H2   HT     0.417000        1.0080           0
+    9522 WT1  5594 TIP3 OH2  OT    -0.834000       15.9994           0
+    9523 WT1  5594 TIP3 H1   HT     0.417000        1.0080           0
+    9524 WT1  5594 TIP3 H2   HT     0.417000        1.0080           0
+    9525 WT1  5595 TIP3 OH2  OT    -0.834000       15.9994           0
+    9526 WT1  5595 TIP3 H1   HT     0.417000        1.0080           0
+    9527 WT1  5595 TIP3 H2   HT     0.417000        1.0080           0
+    9528 WT1  5597 TIP3 OH2  OT    -0.834000       15.9994           0
+    9529 WT1  5597 TIP3 H1   HT     0.417000        1.0080           0
+    9530 WT1  5597 TIP3 H2   HT     0.417000        1.0080           0
+    9531 WT1  5600 TIP3 OH2  OT    -0.834000       15.9994           0
+    9532 WT1  5600 TIP3 H1   HT     0.417000        1.0080           0
+    9533 WT1  5600 TIP3 H2   HT     0.417000        1.0080           0
+    9534 WT1  5604 TIP3 OH2  OT    -0.834000       15.9994           0
+    9535 WT1  5604 TIP3 H1   HT     0.417000        1.0080           0
+    9536 WT1  5604 TIP3 H2   HT     0.417000        1.0080           0
+    9537 WT1  5605 TIP3 OH2  OT    -0.834000       15.9994           0
+    9538 WT1  5605 TIP3 H1   HT     0.417000        1.0080           0
+    9539 WT1  5605 TIP3 H2   HT     0.417000        1.0080           0
+    9540 WT1  5606 TIP3 OH2  OT    -0.834000       15.9994           0
+    9541 WT1  5606 TIP3 H1   HT     0.417000        1.0080           0
+    9542 WT1  5606 TIP3 H2   HT     0.417000        1.0080           0
+    9543 WT1  5607 TIP3 OH2  OT    -0.834000       15.9994           0
+    9544 WT1  5607 TIP3 H1   HT     0.417000        1.0080           0
+    9545 WT1  5607 TIP3 H2   HT     0.417000        1.0080           0
+    9546 WT1  5608 TIP3 OH2  OT    -0.834000       15.9994           0
+    9547 WT1  5608 TIP3 H1   HT     0.417000        1.0080           0
+    9548 WT1  5608 TIP3 H2   HT     0.417000        1.0080           0
+    9549 WT1  5609 TIP3 OH2  OT    -0.834000       15.9994           0
+    9550 WT1  5609 TIP3 H1   HT     0.417000        1.0080           0
+    9551 WT1  5609 TIP3 H2   HT     0.417000        1.0080           0
+    9552 WT1  5610 TIP3 OH2  OT    -0.834000       15.9994           0
+    9553 WT1  5610 TIP3 H1   HT     0.417000        1.0080           0
+    9554 WT1  5610 TIP3 H2   HT     0.417000        1.0080           0
+    9555 WT1  5611 TIP3 OH2  OT    -0.834000       15.9994           0
+    9556 WT1  5611 TIP3 H1   HT     0.417000        1.0080           0
+    9557 WT1  5611 TIP3 H2   HT     0.417000        1.0080           0
+    9558 WT1  5613 TIP3 OH2  OT    -0.834000       15.9994           0
+    9559 WT1  5613 TIP3 H1   HT     0.417000        1.0080           0
+    9560 WT1  5613 TIP3 H2   HT     0.417000        1.0080           0
+    9561 WT1  5614 TIP3 OH2  OT    -0.834000       15.9994           0
+    9562 WT1  5614 TIP3 H1   HT     0.417000        1.0080           0
+    9563 WT1  5614 TIP3 H2   HT     0.417000        1.0080           0
+    9564 WT1  5615 TIP3 OH2  OT    -0.834000       15.9994           0
+    9565 WT1  5615 TIP3 H1   HT     0.417000        1.0080           0
+    9566 WT1  5615 TIP3 H2   HT     0.417000        1.0080           0
+    9567 WT1  5616 TIP3 OH2  OT    -0.834000       15.9994           0
+    9568 WT1  5616 TIP3 H1   HT     0.417000        1.0080           0
+    9569 WT1  5616 TIP3 H2   HT     0.417000        1.0080           0
+    9570 WT1  5617 TIP3 OH2  OT    -0.834000       15.9994           0
+    9571 WT1  5617 TIP3 H1   HT     0.417000        1.0080           0
+    9572 WT1  5617 TIP3 H2   HT     0.417000        1.0080           0
+    9573 WT1  5619 TIP3 OH2  OT    -0.834000       15.9994           0
+    9574 WT1  5619 TIP3 H1   HT     0.417000        1.0080           0
+    9575 WT1  5619 TIP3 H2   HT     0.417000        1.0080           0
+    9576 WT1  5620 TIP3 OH2  OT    -0.834000       15.9994           0
+    9577 WT1  5620 TIP3 H1   HT     0.417000        1.0080           0
+    9578 WT1  5620 TIP3 H2   HT     0.417000        1.0080           0
+    9579 WT1  5621 TIP3 OH2  OT    -0.834000       15.9994           0
+    9580 WT1  5621 TIP3 H1   HT     0.417000        1.0080           0
+    9581 WT1  5621 TIP3 H2   HT     0.417000        1.0080           0
+    9582 WT1  5623 TIP3 OH2  OT    -0.834000       15.9994           0
+    9583 WT1  5623 TIP3 H1   HT     0.417000        1.0080           0
+    9584 WT1  5623 TIP3 H2   HT     0.417000        1.0080           0
+    9585 WT1  5628 TIP3 OH2  OT    -0.834000       15.9994           0
+    9586 WT1  5628 TIP3 H1   HT     0.417000        1.0080           0
+    9587 WT1  5628 TIP3 H2   HT     0.417000        1.0080           0
+    9588 WT1  5631 TIP3 OH2  OT    -0.834000       15.9994           0
+    9589 WT1  5631 TIP3 H1   HT     0.417000        1.0080           0
+    9590 WT1  5631 TIP3 H2   HT     0.417000        1.0080           0
+    9591 WT1  5633 TIP3 OH2  OT    -0.834000       15.9994           0
+    9592 WT1  5633 TIP3 H1   HT     0.417000        1.0080           0
+    9593 WT1  5633 TIP3 H2   HT     0.417000        1.0080           0
+    9594 WT1  5634 TIP3 OH2  OT    -0.834000       15.9994           0
+    9595 WT1  5634 TIP3 H1   HT     0.417000        1.0080           0
+    9596 WT1  5634 TIP3 H2   HT     0.417000        1.0080           0
+    9597 WT1  5635 TIP3 OH2  OT    -0.834000       15.9994           0
+    9598 WT1  5635 TIP3 H1   HT     0.417000        1.0080           0
+    9599 WT1  5635 TIP3 H2   HT     0.417000        1.0080           0
+    9600 WT1  5636 TIP3 OH2  OT    -0.834000       15.9994           0
+    9601 WT1  5636 TIP3 H1   HT     0.417000        1.0080           0
+    9602 WT1  5636 TIP3 H2   HT     0.417000        1.0080           0
+    9603 WT1  5638 TIP3 OH2  OT    -0.834000       15.9994           0
+    9604 WT1  5638 TIP3 H1   HT     0.417000        1.0080           0
+    9605 WT1  5638 TIP3 H2   HT     0.417000        1.0080           0
+    9606 WT1  5639 TIP3 OH2  OT    -0.834000       15.9994           0
+    9607 WT1  5639 TIP3 H1   HT     0.417000        1.0080           0
+    9608 WT1  5639 TIP3 H2   HT     0.417000        1.0080           0
+    9609 WT1  5641 TIP3 OH2  OT    -0.834000       15.9994           0
+    9610 WT1  5641 TIP3 H1   HT     0.417000        1.0080           0
+    9611 WT1  5641 TIP3 H2   HT     0.417000        1.0080           0
+    9612 WT1  5643 TIP3 OH2  OT    -0.834000       15.9994           0
+    9613 WT1  5643 TIP3 H1   HT     0.417000        1.0080           0
+    9614 WT1  5643 TIP3 H2   HT     0.417000        1.0080           0
+    9615 WT1  5647 TIP3 OH2  OT    -0.834000       15.9994           0
+    9616 WT1  5647 TIP3 H1   HT     0.417000        1.0080           0
+    9617 WT1  5647 TIP3 H2   HT     0.417000        1.0080           0
+    9618 WT1  5653 TIP3 OH2  OT    -0.834000       15.9994           0
+    9619 WT1  5653 TIP3 H1   HT     0.417000        1.0080           0
+    9620 WT1  5653 TIP3 H2   HT     0.417000        1.0080           0
+    9621 WT1  5655 TIP3 OH2  OT    -0.834000       15.9994           0
+    9622 WT1  5655 TIP3 H1   HT     0.417000        1.0080           0
+    9623 WT1  5655 TIP3 H2   HT     0.417000        1.0080           0
+    9624 WT1  5656 TIP3 OH2  OT    -0.834000       15.9994           0
+    9625 WT1  5656 TIP3 H1   HT     0.417000        1.0080           0
+    9626 WT1  5656 TIP3 H2   HT     0.417000        1.0080           0
+    9627 WT1  5659 TIP3 OH2  OT    -0.834000       15.9994           0
+    9628 WT1  5659 TIP3 H1   HT     0.417000        1.0080           0
+    9629 WT1  5659 TIP3 H2   HT     0.417000        1.0080           0
+    9630 WT1  5660 TIP3 OH2  OT    -0.834000       15.9994           0
+    9631 WT1  5660 TIP3 H1   HT     0.417000        1.0080           0
+    9632 WT1  5660 TIP3 H2   HT     0.417000        1.0080           0
+    9633 WT1  5661 TIP3 OH2  OT    -0.834000       15.9994           0
+    9634 WT1  5661 TIP3 H1   HT     0.417000        1.0080           0
+    9635 WT1  5661 TIP3 H2   HT     0.417000        1.0080           0
+    9636 WT1  5662 TIP3 OH2  OT    -0.834000       15.9994           0
+    9637 WT1  5662 TIP3 H1   HT     0.417000        1.0080           0
+    9638 WT1  5662 TIP3 H2   HT     0.417000        1.0080           0
+    9639 WT1  5663 TIP3 OH2  OT    -0.834000       15.9994           0
+    9640 WT1  5663 TIP3 H1   HT     0.417000        1.0080           0
+    9641 WT1  5663 TIP3 H2   HT     0.417000        1.0080           0
+    9642 WT1  5665 TIP3 OH2  OT    -0.834000       15.9994           0
+    9643 WT1  5665 TIP3 H1   HT     0.417000        1.0080           0
+    9644 WT1  5665 TIP3 H2   HT     0.417000        1.0080           0
+    9645 WT1  5667 TIP3 OH2  OT    -0.834000       15.9994           0
+    9646 WT1  5667 TIP3 H1   HT     0.417000        1.0080           0
+    9647 WT1  5667 TIP3 H2   HT     0.417000        1.0080           0
+    9648 WT1  5669 TIP3 OH2  OT    -0.834000       15.9994           0
+    9649 WT1  5669 TIP3 H1   HT     0.417000        1.0080           0
+    9650 WT1  5669 TIP3 H2   HT     0.417000        1.0080           0
+    9651 WT1  5673 TIP3 OH2  OT    -0.834000       15.9994           0
+    9652 WT1  5673 TIP3 H1   HT     0.417000        1.0080           0
+    9653 WT1  5673 TIP3 H2   HT     0.417000        1.0080           0
+    9654 WT1  5674 TIP3 OH2  OT    -0.834000       15.9994           0
+    9655 WT1  5674 TIP3 H1   HT     0.417000        1.0080           0
+    9656 WT1  5674 TIP3 H2   HT     0.417000        1.0080           0
+    9657 WT1  5675 TIP3 OH2  OT    -0.834000       15.9994           0
+    9658 WT1  5675 TIP3 H1   HT     0.417000        1.0080           0
+    9659 WT1  5675 TIP3 H2   HT     0.417000        1.0080           0
+    9660 WT1  5676 TIP3 OH2  OT    -0.834000       15.9994           0
+    9661 WT1  5676 TIP3 H1   HT     0.417000        1.0080           0
+    9662 WT1  5676 TIP3 H2   HT     0.417000        1.0080           0
+    9663 WT1  5678 TIP3 OH2  OT    -0.834000       15.9994           0
+    9664 WT1  5678 TIP3 H1   HT     0.417000        1.0080           0
+    9665 WT1  5678 TIP3 H2   HT     0.417000        1.0080           0
+    9666 WT1  5679 TIP3 OH2  OT    -0.834000       15.9994           0
+    9667 WT1  5679 TIP3 H1   HT     0.417000        1.0080           0
+    9668 WT1  5679 TIP3 H2   HT     0.417000        1.0080           0
+    9669 WT1  5680 TIP3 OH2  OT    -0.834000       15.9994           0
+    9670 WT1  5680 TIP3 H1   HT     0.417000        1.0080           0
+    9671 WT1  5680 TIP3 H2   HT     0.417000        1.0080           0
+    9672 WT1  5681 TIP3 OH2  OT    -0.834000       15.9994           0
+    9673 WT1  5681 TIP3 H1   HT     0.417000        1.0080           0
+    9674 WT1  5681 TIP3 H2   HT     0.417000        1.0080           0
+    9675 WT1  5682 TIP3 OH2  OT    -0.834000       15.9994           0
+    9676 WT1  5682 TIP3 H1   HT     0.417000        1.0080           0
+    9677 WT1  5682 TIP3 H2   HT     0.417000        1.0080           0
+    9678 WT1  5684 TIP3 OH2  OT    -0.834000       15.9994           0
+    9679 WT1  5684 TIP3 H1   HT     0.417000        1.0080           0
+    9680 WT1  5684 TIP3 H2   HT     0.417000        1.0080           0
+    9681 WT1  5685 TIP3 OH2  OT    -0.834000       15.9994           0
+    9682 WT1  5685 TIP3 H1   HT     0.417000        1.0080           0
+    9683 WT1  5685 TIP3 H2   HT     0.417000        1.0080           0
+    9684 WT1  5686 TIP3 OH2  OT    -0.834000       15.9994           0
+    9685 WT1  5686 TIP3 H1   HT     0.417000        1.0080           0
+    9686 WT1  5686 TIP3 H2   HT     0.417000        1.0080           0
+    9687 WT1  5687 TIP3 OH2  OT    -0.834000       15.9994           0
+    9688 WT1  5687 TIP3 H1   HT     0.417000        1.0080           0
+    9689 WT1  5687 TIP3 H2   HT     0.417000        1.0080           0
+    9690 WT1  5690 TIP3 OH2  OT    -0.834000       15.9994           0
+    9691 WT1  5690 TIP3 H1   HT     0.417000        1.0080           0
+    9692 WT1  5690 TIP3 H2   HT     0.417000        1.0080           0
+    9693 WT1  5693 TIP3 OH2  OT    -0.834000       15.9994           0
+    9694 WT1  5693 TIP3 H1   HT     0.417000        1.0080           0
+    9695 WT1  5693 TIP3 H2   HT     0.417000        1.0080           0
+    9696 WT1  5694 TIP3 OH2  OT    -0.834000       15.9994           0
+    9697 WT1  5694 TIP3 H1   HT     0.417000        1.0080           0
+    9698 WT1  5694 TIP3 H2   HT     0.417000        1.0080           0
+    9699 WT1  5695 TIP3 OH2  OT    -0.834000       15.9994           0
+    9700 WT1  5695 TIP3 H1   HT     0.417000        1.0080           0
+    9701 WT1  5695 TIP3 H2   HT     0.417000        1.0080           0
+    9702 WT1  5696 TIP3 OH2  OT    -0.834000       15.9994           0
+    9703 WT1  5696 TIP3 H1   HT     0.417000        1.0080           0
+    9704 WT1  5696 TIP3 H2   HT     0.417000        1.0080           0
+    9705 WT1  5697 TIP3 OH2  OT    -0.834000       15.9994           0
+    9706 WT1  5697 TIP3 H1   HT     0.417000        1.0080           0
+    9707 WT1  5697 TIP3 H2   HT     0.417000        1.0080           0
+    9708 WT1  5698 TIP3 OH2  OT    -0.834000       15.9994           0
+    9709 WT1  5698 TIP3 H1   HT     0.417000        1.0080           0
+    9710 WT1  5698 TIP3 H2   HT     0.417000        1.0080           0
+    9711 WT1  5700 TIP3 OH2  OT    -0.834000       15.9994           0
+    9712 WT1  5700 TIP3 H1   HT     0.417000        1.0080           0
+    9713 WT1  5700 TIP3 H2   HT     0.417000        1.0080           0
+    9714 WT1  5704 TIP3 OH2  OT    -0.834000       15.9994           0
+    9715 WT1  5704 TIP3 H1   HT     0.417000        1.0080           0
+    9716 WT1  5704 TIP3 H2   HT     0.417000        1.0080           0
+    9717 WT1  5705 TIP3 OH2  OT    -0.834000       15.9994           0
+    9718 WT1  5705 TIP3 H1   HT     0.417000        1.0080           0
+    9719 WT1  5705 TIP3 H2   HT     0.417000        1.0080           0
+    9720 WT1  5707 TIP3 OH2  OT    -0.834000       15.9994           0
+    9721 WT1  5707 TIP3 H1   HT     0.417000        1.0080           0
+    9722 WT1  5707 TIP3 H2   HT     0.417000        1.0080           0
+    9723 WT1  5710 TIP3 OH2  OT    -0.834000       15.9994           0
+    9724 WT1  5710 TIP3 H1   HT     0.417000        1.0080           0
+    9725 WT1  5710 TIP3 H2   HT     0.417000        1.0080           0
+    9726 WT1  5713 TIP3 OH2  OT    -0.834000       15.9994           0
+    9727 WT1  5713 TIP3 H1   HT     0.417000        1.0080           0
+    9728 WT1  5713 TIP3 H2   HT     0.417000        1.0080           0
+    9729 WT1  5714 TIP3 OH2  OT    -0.834000       15.9994           0
+    9730 WT1  5714 TIP3 H1   HT     0.417000        1.0080           0
+    9731 WT1  5714 TIP3 H2   HT     0.417000        1.0080           0
+    9732 WT1  5716 TIP3 OH2  OT    -0.834000       15.9994           0
+    9733 WT1  5716 TIP3 H1   HT     0.417000        1.0080           0
+    9734 WT1  5716 TIP3 H2   HT     0.417000        1.0080           0
+    9735 WT1  5717 TIP3 OH2  OT    -0.834000       15.9994           0
+    9736 WT1  5717 TIP3 H1   HT     0.417000        1.0080           0
+    9737 WT1  5717 TIP3 H2   HT     0.417000        1.0080           0
+    9738 WT1  5718 TIP3 OH2  OT    -0.834000       15.9994           0
+    9739 WT1  5718 TIP3 H1   HT     0.417000        1.0080           0
+    9740 WT1  5718 TIP3 H2   HT     0.417000        1.0080           0
+    9741 WT1  5719 TIP3 OH2  OT    -0.834000       15.9994           0
+    9742 WT1  5719 TIP3 H1   HT     0.417000        1.0080           0
+    9743 WT1  5719 TIP3 H2   HT     0.417000        1.0080           0
+    9744 WT1  5720 TIP3 OH2  OT    -0.834000       15.9994           0
+    9745 WT1  5720 TIP3 H1   HT     0.417000        1.0080           0
+    9746 WT1  5720 TIP3 H2   HT     0.417000        1.0080           0
+    9747 WT1  5721 TIP3 OH2  OT    -0.834000       15.9994           0
+    9748 WT1  5721 TIP3 H1   HT     0.417000        1.0080           0
+    9749 WT1  5721 TIP3 H2   HT     0.417000        1.0080           0
+    9750 WT1  5723 TIP3 OH2  OT    -0.834000       15.9994           0
+    9751 WT1  5723 TIP3 H1   HT     0.417000        1.0080           0
+    9752 WT1  5723 TIP3 H2   HT     0.417000        1.0080           0
+    9753 WT1  5724 TIP3 OH2  OT    -0.834000       15.9994           0
+    9754 WT1  5724 TIP3 H1   HT     0.417000        1.0080           0
+    9755 WT1  5724 TIP3 H2   HT     0.417000        1.0080           0
+    9756 WT1  5725 TIP3 OH2  OT    -0.834000       15.9994           0
+    9757 WT1  5725 TIP3 H1   HT     0.417000        1.0080           0
+    9758 WT1  5725 TIP3 H2   HT     0.417000        1.0080           0
+    9759 WT1  5730 TIP3 OH2  OT    -0.834000       15.9994           0
+    9760 WT1  5730 TIP3 H1   HT     0.417000        1.0080           0
+    9761 WT1  5730 TIP3 H2   HT     0.417000        1.0080           0
+    9762 WT1  5734 TIP3 OH2  OT    -0.834000       15.9994           0
+    9763 WT1  5734 TIP3 H1   HT     0.417000        1.0080           0
+    9764 WT1  5734 TIP3 H2   HT     0.417000        1.0080           0
+    9765 WT1  5736 TIP3 OH2  OT    -0.834000       15.9994           0
+    9766 WT1  5736 TIP3 H1   HT     0.417000        1.0080           0
+    9767 WT1  5736 TIP3 H2   HT     0.417000        1.0080           0
+    9768 WT1  5740 TIP3 OH2  OT    -0.834000       15.9994           0
+    9769 WT1  5740 TIP3 H1   HT     0.417000        1.0080           0
+    9770 WT1  5740 TIP3 H2   HT     0.417000        1.0080           0
+    9771 WT1  5741 TIP3 OH2  OT    -0.834000       15.9994           0
+    9772 WT1  5741 TIP3 H1   HT     0.417000        1.0080           0
+    9773 WT1  5741 TIP3 H2   HT     0.417000        1.0080           0
+    9774 WT1  5743 TIP3 OH2  OT    -0.834000       15.9994           0
+    9775 WT1  5743 TIP3 H1   HT     0.417000        1.0080           0
+    9776 WT1  5743 TIP3 H2   HT     0.417000        1.0080           0
+    9777 WT1  5745 TIP3 OH2  OT    -0.834000       15.9994           0
+    9778 WT1  5745 TIP3 H1   HT     0.417000        1.0080           0
+    9779 WT1  5745 TIP3 H2   HT     0.417000        1.0080           0
+    9780 WT1  5747 TIP3 OH2  OT    -0.834000       15.9994           0
+    9781 WT1  5747 TIP3 H1   HT     0.417000        1.0080           0
+    9782 WT1  5747 TIP3 H2   HT     0.417000        1.0080           0
+    9783 WT1  5748 TIP3 OH2  OT    -0.834000       15.9994           0
+    9784 WT1  5748 TIP3 H1   HT     0.417000        1.0080           0
+    9785 WT1  5748 TIP3 H2   HT     0.417000        1.0080           0
+    9786 WT1  5755 TIP3 OH2  OT    -0.834000       15.9994           0
+    9787 WT1  5755 TIP3 H1   HT     0.417000        1.0080           0
+    9788 WT1  5755 TIP3 H2   HT     0.417000        1.0080           0
+    9789 WT1  5756 TIP3 OH2  OT    -0.834000       15.9994           0
+    9790 WT1  5756 TIP3 H1   HT     0.417000        1.0080           0
+    9791 WT1  5756 TIP3 H2   HT     0.417000        1.0080           0
+    9792 WT1  5758 TIP3 OH2  OT    -0.834000       15.9994           0
+    9793 WT1  5758 TIP3 H1   HT     0.417000        1.0080           0
+    9794 WT1  5758 TIP3 H2   HT     0.417000        1.0080           0
+    9795 WT1  5759 TIP3 OH2  OT    -0.834000       15.9994           0
+    9796 WT1  5759 TIP3 H1   HT     0.417000        1.0080           0
+    9797 WT1  5759 TIP3 H2   HT     0.417000        1.0080           0
+    9798 WT1  5760 TIP3 OH2  OT    -0.834000       15.9994           0
+    9799 WT1  5760 TIP3 H1   HT     0.417000        1.0080           0
+    9800 WT1  5760 TIP3 H2   HT     0.417000        1.0080           0
+    9801 WT1  5761 TIP3 OH2  OT    -0.834000       15.9994           0
+    9802 WT1  5761 TIP3 H1   HT     0.417000        1.0080           0
+    9803 WT1  5761 TIP3 H2   HT     0.417000        1.0080           0
+    9804 WT1  5762 TIP3 OH2  OT    -0.834000       15.9994           0
+    9805 WT1  5762 TIP3 H1   HT     0.417000        1.0080           0
+    9806 WT1  5762 TIP3 H2   HT     0.417000        1.0080           0
+    9807 WT1  5765 TIP3 OH2  OT    -0.834000       15.9994           0
+    9808 WT1  5765 TIP3 H1   HT     0.417000        1.0080           0
+    9809 WT1  5765 TIP3 H2   HT     0.417000        1.0080           0
+    9810 WT1  5767 TIP3 OH2  OT    -0.834000       15.9994           0
+    9811 WT1  5767 TIP3 H1   HT     0.417000        1.0080           0
+    9812 WT1  5767 TIP3 H2   HT     0.417000        1.0080           0
+    9813 WT1  5768 TIP3 OH2  OT    -0.834000       15.9994           0
+    9814 WT1  5768 TIP3 H1   HT     0.417000        1.0080           0
+    9815 WT1  5768 TIP3 H2   HT     0.417000        1.0080           0
+    9816 WT1  5770 TIP3 OH2  OT    -0.834000       15.9994           0
+    9817 WT1  5770 TIP3 H1   HT     0.417000        1.0080           0
+    9818 WT1  5770 TIP3 H2   HT     0.417000        1.0080           0
+    9819 WT1  5777 TIP3 OH2  OT    -0.834000       15.9994           0
+    9820 WT1  5777 TIP3 H1   HT     0.417000        1.0080           0
+    9821 WT1  5777 TIP3 H2   HT     0.417000        1.0080           0
+    9822 WT1  5780 TIP3 OH2  OT    -0.834000       15.9994           0
+    9823 WT1  5780 TIP3 H1   HT     0.417000        1.0080           0
+    9824 WT1  5780 TIP3 H2   HT     0.417000        1.0080           0
+    9825 WT1  5783 TIP3 OH2  OT    -0.834000       15.9994           0
+    9826 WT1  5783 TIP3 H1   HT     0.417000        1.0080           0
+    9827 WT1  5783 TIP3 H2   HT     0.417000        1.0080           0
+    9828 WT1  5784 TIP3 OH2  OT    -0.834000       15.9994           0
+    9829 WT1  5784 TIP3 H1   HT     0.417000        1.0080           0
+    9830 WT1  5784 TIP3 H2   HT     0.417000        1.0080           0
+    9831 WT1  5785 TIP3 OH2  OT    -0.834000       15.9994           0
+    9832 WT1  5785 TIP3 H1   HT     0.417000        1.0080           0
+    9833 WT1  5785 TIP3 H2   HT     0.417000        1.0080           0
+    9834 WT1  5786 TIP3 OH2  OT    -0.834000       15.9994           0
+    9835 WT1  5786 TIP3 H1   HT     0.417000        1.0080           0
+    9836 WT1  5786 TIP3 H2   HT     0.417000        1.0080           0
+    9837 WT1  5787 TIP3 OH2  OT    -0.834000       15.9994           0
+    9838 WT1  5787 TIP3 H1   HT     0.417000        1.0080           0
+    9839 WT1  5787 TIP3 H2   HT     0.417000        1.0080           0
+    9840 WT1  5788 TIP3 OH2  OT    -0.834000       15.9994           0
+    9841 WT1  5788 TIP3 H1   HT     0.417000        1.0080           0
+    9842 WT1  5788 TIP3 H2   HT     0.417000        1.0080           0
+    9843 WT1  5791 TIP3 OH2  OT    -0.834000       15.9994           0
+    9844 WT1  5791 TIP3 H1   HT     0.417000        1.0080           0
+    9845 WT1  5791 TIP3 H2   HT     0.417000        1.0080           0
+    9846 WT1  5795 TIP3 OH2  OT    -0.834000       15.9994           0
+    9847 WT1  5795 TIP3 H1   HT     0.417000        1.0080           0
+    9848 WT1  5795 TIP3 H2   HT     0.417000        1.0080           0
+    9849 WT1  5797 TIP3 OH2  OT    -0.834000       15.9994           0
+    9850 WT1  5797 TIP3 H1   HT     0.417000        1.0080           0
+    9851 WT1  5797 TIP3 H2   HT     0.417000        1.0080           0
+    9852 WT1  5799 TIP3 OH2  OT    -0.834000       15.9994           0
+    9853 WT1  5799 TIP3 H1   HT     0.417000        1.0080           0
+    9854 WT1  5799 TIP3 H2   HT     0.417000        1.0080           0
+    9855 WT1  5803 TIP3 OH2  OT    -0.834000       15.9994           0
+    9856 WT1  5803 TIP3 H1   HT     0.417000        1.0080           0
+    9857 WT1  5803 TIP3 H2   HT     0.417000        1.0080           0
+    9858 WT1  5804 TIP3 OH2  OT    -0.834000       15.9994           0
+    9859 WT1  5804 TIP3 H1   HT     0.417000        1.0080           0
+    9860 WT1  5804 TIP3 H2   HT     0.417000        1.0080           0
+    9861 WT1  5805 TIP3 OH2  OT    -0.834000       15.9994           0
+    9862 WT1  5805 TIP3 H1   HT     0.417000        1.0080           0
+    9863 WT1  5805 TIP3 H2   HT     0.417000        1.0080           0
+    9864 WT1  5806 TIP3 OH2  OT    -0.834000       15.9994           0
+    9865 WT1  5806 TIP3 H1   HT     0.417000        1.0080           0
+    9866 WT1  5806 TIP3 H2   HT     0.417000        1.0080           0
+    9867 WT1  5807 TIP3 OH2  OT    -0.834000       15.9994           0
+    9868 WT1  5807 TIP3 H1   HT     0.417000        1.0080           0
+    9869 WT1  5807 TIP3 H2   HT     0.417000        1.0080           0
+    9870 WT1  5808 TIP3 OH2  OT    -0.834000       15.9994           0
+    9871 WT1  5808 TIP3 H1   HT     0.417000        1.0080           0
+    9872 WT1  5808 TIP3 H2   HT     0.417000        1.0080           0
+    9873 WT1  5812 TIP3 OH2  OT    -0.834000       15.9994           0
+    9874 WT1  5812 TIP3 H1   HT     0.417000        1.0080           0
+    9875 WT1  5812 TIP3 H2   HT     0.417000        1.0080           0
+    9876 WT1  5818 TIP3 OH2  OT    -0.834000       15.9994           0
+    9877 WT1  5818 TIP3 H1   HT     0.417000        1.0080           0
+    9878 WT1  5818 TIP3 H2   HT     0.417000        1.0080           0
+    9879 WT1  5820 TIP3 OH2  OT    -0.834000       15.9994           0
+    9880 WT1  5820 TIP3 H1   HT     0.417000        1.0080           0
+    9881 WT1  5820 TIP3 H2   HT     0.417000        1.0080           0
+    9882 WT1  5821 TIP3 OH2  OT    -0.834000       15.9994           0
+    9883 WT1  5821 TIP3 H1   HT     0.417000        1.0080           0
+    9884 WT1  5821 TIP3 H2   HT     0.417000        1.0080           0
+    9885 WT1  5823 TIP3 OH2  OT    -0.834000       15.9994           0
+    9886 WT1  5823 TIP3 H1   HT     0.417000        1.0080           0
+    9887 WT1  5823 TIP3 H2   HT     0.417000        1.0080           0
+    9888 WT1  5824 TIP3 OH2  OT    -0.834000       15.9994           0
+    9889 WT1  5824 TIP3 H1   HT     0.417000        1.0080           0
+    9890 WT1  5824 TIP3 H2   HT     0.417000        1.0080           0
+    9891 WT1  5825 TIP3 OH2  OT    -0.834000       15.9994           0
+    9892 WT1  5825 TIP3 H1   HT     0.417000        1.0080           0
+    9893 WT1  5825 TIP3 H2   HT     0.417000        1.0080           0
+    9894 WT1  5826 TIP3 OH2  OT    -0.834000       15.9994           0
+    9895 WT1  5826 TIP3 H1   HT     0.417000        1.0080           0
+    9896 WT1  5826 TIP3 H2   HT     0.417000        1.0080           0
+    9897 WT1  5829 TIP3 OH2  OT    -0.834000       15.9994           0
+    9898 WT1  5829 TIP3 H1   HT     0.417000        1.0080           0
+    9899 WT1  5829 TIP3 H2   HT     0.417000        1.0080           0
+    9900 WT1  5832 TIP3 OH2  OT    -0.834000       15.9994           0
+    9901 WT1  5832 TIP3 H1   HT     0.417000        1.0080           0
+    9902 WT1  5832 TIP3 H2   HT     0.417000        1.0080           0
+    9903 WT1  5834 TIP3 OH2  OT    -0.834000       15.9994           0
+    9904 WT1  5834 TIP3 H1   HT     0.417000        1.0080           0
+    9905 WT1  5834 TIP3 H2   HT     0.417000        1.0080           0
+    9906 WT1  5835 TIP3 OH2  OT    -0.834000       15.9994           0
+    9907 WT1  5835 TIP3 H1   HT     0.417000        1.0080           0
+    9908 WT1  5835 TIP3 H2   HT     0.417000        1.0080           0
+    9909 WT1  5839 TIP3 OH2  OT    -0.834000       15.9994           0
+    9910 WT1  5839 TIP3 H1   HT     0.417000        1.0080           0
+    9911 WT1  5839 TIP3 H2   HT     0.417000        1.0080           0
+    9912 WT1  5840 TIP3 OH2  OT    -0.834000       15.9994           0
+    9913 WT1  5840 TIP3 H1   HT     0.417000        1.0080           0
+    9914 WT1  5840 TIP3 H2   HT     0.417000        1.0080           0
+    9915 WT1  5841 TIP3 OH2  OT    -0.834000       15.9994           0
+    9916 WT1  5841 TIP3 H1   HT     0.417000        1.0080           0
+    9917 WT1  5841 TIP3 H2   HT     0.417000        1.0080           0
+    9918 WT1  5842 TIP3 OH2  OT    -0.834000       15.9994           0
+    9919 WT1  5842 TIP3 H1   HT     0.417000        1.0080           0
+    9920 WT1  5842 TIP3 H2   HT     0.417000        1.0080           0
+    9921 WT1  5844 TIP3 OH2  OT    -0.834000       15.9994           0
+    9922 WT1  5844 TIP3 H1   HT     0.417000        1.0080           0
+    9923 WT1  5844 TIP3 H2   HT     0.417000        1.0080           0
+    9924 WT1  5845 TIP3 OH2  OT    -0.834000       15.9994           0
+    9925 WT1  5845 TIP3 H1   HT     0.417000        1.0080           0
+    9926 WT1  5845 TIP3 H2   HT     0.417000        1.0080           0
+    9927 WT1  5846 TIP3 OH2  OT    -0.834000       15.9994           0
+    9928 WT1  5846 TIP3 H1   HT     0.417000        1.0080           0
+    9929 WT1  5846 TIP3 H2   HT     0.417000        1.0080           0
+    9930 WT1  5847 TIP3 OH2  OT    -0.834000       15.9994           0
+    9931 WT1  5847 TIP3 H1   HT     0.417000        1.0080           0
+    9932 WT1  5847 TIP3 H2   HT     0.417000        1.0080           0
+    9933 WT1  5849 TIP3 OH2  OT    -0.834000       15.9994           0
+    9934 WT1  5849 TIP3 H1   HT     0.417000        1.0080           0
+    9935 WT1  5849 TIP3 H2   HT     0.417000        1.0080           0
+    9936 WT1  5860 TIP3 OH2  OT    -0.834000       15.9994           0
+    9937 WT1  5860 TIP3 H1   HT     0.417000        1.0080           0
+    9938 WT1  5860 TIP3 H2   HT     0.417000        1.0080           0
+    9939 WT1  5861 TIP3 OH2  OT    -0.834000       15.9994           0
+    9940 WT1  5861 TIP3 H1   HT     0.417000        1.0080           0
+    9941 WT1  5861 TIP3 H2   HT     0.417000        1.0080           0
+    9942 WT1  5862 TIP3 OH2  OT    -0.834000       15.9994           0
+    9943 WT1  5862 TIP3 H1   HT     0.417000        1.0080           0
+    9944 WT1  5862 TIP3 H2   HT     0.417000        1.0080           0
+    9945 WT1  5864 TIP3 OH2  OT    -0.834000       15.9994           0
+    9946 WT1  5864 TIP3 H1   HT     0.417000        1.0080           0
+    9947 WT1  5864 TIP3 H2   HT     0.417000        1.0080           0
+    9948 WT1  5865 TIP3 OH2  OT    -0.834000       15.9994           0
+    9949 WT1  5865 TIP3 H1   HT     0.417000        1.0080           0
+    9950 WT1  5865 TIP3 H2   HT     0.417000        1.0080           0
+    9951 WT1  5867 TIP3 OH2  OT    -0.834000       15.9994           0
+    9952 WT1  5867 TIP3 H1   HT     0.417000        1.0080           0
+    9953 WT1  5867 TIP3 H2   HT     0.417000        1.0080           0
+    9954 WT1  5868 TIP3 OH2  OT    -0.834000       15.9994           0
+    9955 WT1  5868 TIP3 H1   HT     0.417000        1.0080           0
+    9956 WT1  5868 TIP3 H2   HT     0.417000        1.0080           0
+    9957 WT1  5869 TIP3 OH2  OT    -0.834000       15.9994           0
+    9958 WT1  5869 TIP3 H1   HT     0.417000        1.0080           0
+    9959 WT1  5869 TIP3 H2   HT     0.417000        1.0080           0
+    9960 WT1  5870 TIP3 OH2  OT    -0.834000       15.9994           0
+    9961 WT1  5870 TIP3 H1   HT     0.417000        1.0080           0
+    9962 WT1  5870 TIP3 H2   HT     0.417000        1.0080           0
+    9963 WT1  5873 TIP3 OH2  OT    -0.834000       15.9994           0
+    9964 WT1  5873 TIP3 H1   HT     0.417000        1.0080           0
+    9965 WT1  5873 TIP3 H2   HT     0.417000        1.0080           0
+    9966 WT1  5881 TIP3 OH2  OT    -0.834000       15.9994           0
+    9967 WT1  5881 TIP3 H1   HT     0.417000        1.0080           0
+    9968 WT1  5881 TIP3 H2   HT     0.417000        1.0080           0
+    9969 WT1  5884 TIP3 OH2  OT    -0.834000       15.9994           0
+    9970 WT1  5884 TIP3 H1   HT     0.417000        1.0080           0
+    9971 WT1  5884 TIP3 H2   HT     0.417000        1.0080           0
+    9972 WT1  5887 TIP3 OH2  OT    -0.834000       15.9994           0
+    9973 WT1  5887 TIP3 H1   HT     0.417000        1.0080           0
+    9974 WT1  5887 TIP3 H2   HT     0.417000        1.0080           0
+    9975 WT1  5889 TIP3 OH2  OT    -0.834000       15.9994           0
+    9976 WT1  5889 TIP3 H1   HT     0.417000        1.0080           0
+    9977 WT1  5889 TIP3 H2   HT     0.417000        1.0080           0
+    9978 WT1  5890 TIP3 OH2  OT    -0.834000       15.9994           0
+    9979 WT1  5890 TIP3 H1   HT     0.417000        1.0080           0
+    9980 WT1  5890 TIP3 H2   HT     0.417000        1.0080           0
+    9981 WT1  5891 TIP3 OH2  OT    -0.834000       15.9994           0
+    9982 WT1  5891 TIP3 H1   HT     0.417000        1.0080           0
+    9983 WT1  5891 TIP3 H2   HT     0.417000        1.0080           0
+    9984 WT1  5897 TIP3 OH2  OT    -0.834000       15.9994           0
+    9985 WT1  5897 TIP3 H1   HT     0.417000        1.0080           0
+    9986 WT1  5897 TIP3 H2   HT     0.417000        1.0080           0
+    9987 WT1  5899 TIP3 OH2  OT    -0.834000       15.9994           0
+    9988 WT1  5899 TIP3 H1   HT     0.417000        1.0080           0
+    9989 WT1  5899 TIP3 H2   HT     0.417000        1.0080           0
+    9990 WT1  5901 TIP3 OH2  OT    -0.834000       15.9994           0
+    9991 WT1  5901 TIP3 H1   HT     0.417000        1.0080           0
+    9992 WT1  5901 TIP3 H2   HT     0.417000        1.0080           0
+    9993 WT1  5903 TIP3 OH2  OT    -0.834000       15.9994           0
+    9994 WT1  5903 TIP3 H1   HT     0.417000        1.0080           0
+    9995 WT1  5903 TIP3 H2   HT     0.417000        1.0080           0
+    9996 WT1  5904 TIP3 OH2  OT    -0.834000       15.9994           0
+    9997 WT1  5904 TIP3 H1   HT     0.417000        1.0080           0
+    9998 WT1  5904 TIP3 H2   HT     0.417000        1.0080           0
+    9999 WT1  5906 TIP3 OH2  OT    -0.834000       15.9994           0
+   10000 WT1  5906 TIP3 H1   HT     0.417000        1.0080           0
+   10001 WT1  5906 TIP3 H2   HT     0.417000        1.0080           0
+   10002 WT1  5907 TIP3 OH2  OT    -0.834000       15.9994           0
+   10003 WT1  5907 TIP3 H1   HT     0.417000        1.0080           0
+   10004 WT1  5907 TIP3 H2   HT     0.417000        1.0080           0
+   10005 WT1  5908 TIP3 OH2  OT    -0.834000       15.9994           0
+   10006 WT1  5908 TIP3 H1   HT     0.417000        1.0080           0
+   10007 WT1  5908 TIP3 H2   HT     0.417000        1.0080           0
+   10008 WT1  5909 TIP3 OH2  OT    -0.834000       15.9994           0
+   10009 WT1  5909 TIP3 H1   HT     0.417000        1.0080           0
+   10010 WT1  5909 TIP3 H2   HT     0.417000        1.0080           0
+   10011 WT1  5910 TIP3 OH2  OT    -0.834000       15.9994           0
+   10012 WT1  5910 TIP3 H1   HT     0.417000        1.0080           0
+   10013 WT1  5910 TIP3 H2   HT     0.417000        1.0080           0
+   10014 WT1  5911 TIP3 OH2  OT    -0.834000       15.9994           0
+   10015 WT1  5911 TIP3 H1   HT     0.417000        1.0080           0
+   10016 WT1  5911 TIP3 H2   HT     0.417000        1.0080           0
+   10017 WT1  5914 TIP3 OH2  OT    -0.834000       15.9994           0
+   10018 WT1  5914 TIP3 H1   HT     0.417000        1.0080           0
+   10019 WT1  5914 TIP3 H2   HT     0.417000        1.0080           0
+   10020 WT1  5919 TIP3 OH2  OT    -0.834000       15.9994           0
+   10021 WT1  5919 TIP3 H1   HT     0.417000        1.0080           0
+   10022 WT1  5919 TIP3 H2   HT     0.417000        1.0080           0
+   10023 WT1  5920 TIP3 OH2  OT    -0.834000       15.9994           0
+   10024 WT1  5920 TIP3 H1   HT     0.417000        1.0080           0
+   10025 WT1  5920 TIP3 H2   HT     0.417000        1.0080           0
+   10026 WT1  5924 TIP3 OH2  OT    -0.834000       15.9994           0
+   10027 WT1  5924 TIP3 H1   HT     0.417000        1.0080           0
+   10028 WT1  5924 TIP3 H2   HT     0.417000        1.0080           0
+   10029 WT1  5925 TIP3 OH2  OT    -0.834000       15.9994           0
+   10030 WT1  5925 TIP3 H1   HT     0.417000        1.0080           0
+   10031 WT1  5925 TIP3 H2   HT     0.417000        1.0080           0
+   10032 WT1  5926 TIP3 OH2  OT    -0.834000       15.9994           0
+   10033 WT1  5926 TIP3 H1   HT     0.417000        1.0080           0
+   10034 WT1  5926 TIP3 H2   HT     0.417000        1.0080           0
+   10035 WT1  5927 TIP3 OH2  OT    -0.834000       15.9994           0
+   10036 WT1  5927 TIP3 H1   HT     0.417000        1.0080           0
+   10037 WT1  5927 TIP3 H2   HT     0.417000        1.0080           0
+   10038 WT1  5928 TIP3 OH2  OT    -0.834000       15.9994           0
+   10039 WT1  5928 TIP3 H1   HT     0.417000        1.0080           0
+   10040 WT1  5928 TIP3 H2   HT     0.417000        1.0080           0
+   10041 WT1  5929 TIP3 OH2  OT    -0.834000       15.9994           0
+   10042 WT1  5929 TIP3 H1   HT     0.417000        1.0080           0
+   10043 WT1  5929 TIP3 H2   HT     0.417000        1.0080           0
+   10044 WT1  5930 TIP3 OH2  OT    -0.834000       15.9994           0
+   10045 WT1  5930 TIP3 H1   HT     0.417000        1.0080           0
+   10046 WT1  5930 TIP3 H2   HT     0.417000        1.0080           0
+   10047 WT1  5932 TIP3 OH2  OT    -0.834000       15.9994           0
+   10048 WT1  5932 TIP3 H1   HT     0.417000        1.0080           0
+   10049 WT1  5932 TIP3 H2   HT     0.417000        1.0080           0
+   10050 WT1  5933 TIP3 OH2  OT    -0.834000       15.9994           0
+   10051 WT1  5933 TIP3 H1   HT     0.417000        1.0080           0
+   10052 WT1  5933 TIP3 H2   HT     0.417000        1.0080           0
+   10053 WT1  5935 TIP3 OH2  OT    -0.834000       15.9994           0
+   10054 WT1  5935 TIP3 H1   HT     0.417000        1.0080           0
+   10055 WT1  5935 TIP3 H2   HT     0.417000        1.0080           0
+   10056 WT1  5941 TIP3 OH2  OT    -0.834000       15.9994           0
+   10057 WT1  5941 TIP3 H1   HT     0.417000        1.0080           0
+   10058 WT1  5941 TIP3 H2   HT     0.417000        1.0080           0
+   10059 WT1  5950 TIP3 OH2  OT    -0.834000       15.9994           0
+   10060 WT1  5950 TIP3 H1   HT     0.417000        1.0080           0
+   10061 WT1  5950 TIP3 H2   HT     0.417000        1.0080           0
+   10062 WT1  5952 TIP3 OH2  OT    -0.834000       15.9994           0
+   10063 WT1  5952 TIP3 H1   HT     0.417000        1.0080           0
+   10064 WT1  5952 TIP3 H2   HT     0.417000        1.0080           0
+   10065 WT1  5954 TIP3 OH2  OT    -0.834000       15.9994           0
+   10066 WT1  5954 TIP3 H1   HT     0.417000        1.0080           0
+   10067 WT1  5954 TIP3 H2   HT     0.417000        1.0080           0
+   10068 WT1  5962 TIP3 OH2  OT    -0.834000       15.9994           0
+   10069 WT1  5962 TIP3 H1   HT     0.417000        1.0080           0
+   10070 WT1  5962 TIP3 H2   HT     0.417000        1.0080           0
+   10071 WT1  5965 TIP3 OH2  OT    -0.834000       15.9994           0
+   10072 WT1  5965 TIP3 H1   HT     0.417000        1.0080           0
+   10073 WT1  5965 TIP3 H2   HT     0.417000        1.0080           0
+   10074 WT1  5967 TIP3 OH2  OT    -0.834000       15.9994           0
+   10075 WT1  5967 TIP3 H1   HT     0.417000        1.0080           0
+   10076 WT1  5967 TIP3 H2   HT     0.417000        1.0080           0
+   10077 WT1  5969 TIP3 OH2  OT    -0.834000       15.9994           0
+   10078 WT1  5969 TIP3 H1   HT     0.417000        1.0080           0
+   10079 WT1  5969 TIP3 H2   HT     0.417000        1.0080           0
+   10080 WT1  5970 TIP3 OH2  OT    -0.834000       15.9994           0
+   10081 WT1  5970 TIP3 H1   HT     0.417000        1.0080           0
+   10082 WT1  5970 TIP3 H2   HT     0.417000        1.0080           0
+   10083 WT1  5971 TIP3 OH2  OT    -0.834000       15.9994           0
+   10084 WT1  5971 TIP3 H1   HT     0.417000        1.0080           0
+   10085 WT1  5971 TIP3 H2   HT     0.417000        1.0080           0
+   10086 WT1  5972 TIP3 OH2  OT    -0.834000       15.9994           0
+   10087 WT1  5972 TIP3 H1   HT     0.417000        1.0080           0
+   10088 WT1  5972 TIP3 H2   HT     0.417000        1.0080           0
+   10089 WT1  5973 TIP3 OH2  OT    -0.834000       15.9994           0
+   10090 WT1  5973 TIP3 H1   HT     0.417000        1.0080           0
+   10091 WT1  5973 TIP3 H2   HT     0.417000        1.0080           0
+   10092 WT1  5975 TIP3 OH2  OT    -0.834000       15.9994           0
+   10093 WT1  5975 TIP3 H1   HT     0.417000        1.0080           0
+   10094 WT1  5975 TIP3 H2   HT     0.417000        1.0080           0
+   10095 WT1  5976 TIP3 OH2  OT    -0.834000       15.9994           0
+   10096 WT1  5976 TIP3 H1   HT     0.417000        1.0080           0
+   10097 WT1  5976 TIP3 H2   HT     0.417000        1.0080           0
+   10098 WT1  5977 TIP3 OH2  OT    -0.834000       15.9994           0
+   10099 WT1  5977 TIP3 H1   HT     0.417000        1.0080           0
+   10100 WT1  5977 TIP3 H2   HT     0.417000        1.0080           0
+   10101 WT1  5984 TIP3 OH2  OT    -0.834000       15.9994           0
+   10102 WT1  5984 TIP3 H1   HT     0.417000        1.0080           0
+   10103 WT1  5984 TIP3 H2   HT     0.417000        1.0080           0
+   10104 WT1  5986 TIP3 OH2  OT    -0.834000       15.9994           0
+   10105 WT1  5986 TIP3 H1   HT     0.417000        1.0080           0
+   10106 WT1  5986 TIP3 H2   HT     0.417000        1.0080           0
+   10107 WT1  5987 TIP3 OH2  OT    -0.834000       15.9994           0
+   10108 WT1  5987 TIP3 H1   HT     0.417000        1.0080           0
+   10109 WT1  5987 TIP3 H2   HT     0.417000        1.0080           0
+   10110 WT1  5988 TIP3 OH2  OT    -0.834000       15.9994           0
+   10111 WT1  5988 TIP3 H1   HT     0.417000        1.0080           0
+   10112 WT1  5988 TIP3 H2   HT     0.417000        1.0080           0
+   10113 WT1  5989 TIP3 OH2  OT    -0.834000       15.9994           0
+   10114 WT1  5989 TIP3 H1   HT     0.417000        1.0080           0
+   10115 WT1  5989 TIP3 H2   HT     0.417000        1.0080           0
+   10116 WT1  5990 TIP3 OH2  OT    -0.834000       15.9994           0
+   10117 WT1  5990 TIP3 H1   HT     0.417000        1.0080           0
+   10118 WT1  5990 TIP3 H2   HT     0.417000        1.0080           0
+   10119 WT1  5991 TIP3 OH2  OT    -0.834000       15.9994           0
+   10120 WT1  5991 TIP3 H1   HT     0.417000        1.0080           0
+   10121 WT1  5991 TIP3 H2   HT     0.417000        1.0080           0
+   10122 WT1  5992 TIP3 OH2  OT    -0.834000       15.9994           0
+   10123 WT1  5992 TIP3 H1   HT     0.417000        1.0080           0
+   10124 WT1  5992 TIP3 H2   HT     0.417000        1.0080           0
+   10125 WT1  5993 TIP3 OH2  OT    -0.834000       15.9994           0
+   10126 WT1  5993 TIP3 H1   HT     0.417000        1.0080           0
+   10127 WT1  5993 TIP3 H2   HT     0.417000        1.0080           0
+   10128 WT1  5996 TIP3 OH2  OT    -0.834000       15.9994           0
+   10129 WT1  5996 TIP3 H1   HT     0.417000        1.0080           0
+   10130 WT1  5996 TIP3 H2   HT     0.417000        1.0080           0
+   10131 WT1  6000 TIP3 OH2  OT    -0.834000       15.9994           0
+   10132 WT1  6000 TIP3 H1   HT     0.417000        1.0080           0
+   10133 WT1  6000 TIP3 H2   HT     0.417000        1.0080           0
+   10134 WT1  6008 TIP3 OH2  OT    -0.834000       15.9994           0
+   10135 WT1  6008 TIP3 H1   HT     0.417000        1.0080           0
+   10136 WT1  6008 TIP3 H2   HT     0.417000        1.0080           0
+   10137 WT1  6011 TIP3 OH2  OT    -0.834000       15.9994           0
+   10138 WT1  6011 TIP3 H1   HT     0.417000        1.0080           0
+   10139 WT1  6011 TIP3 H2   HT     0.417000        1.0080           0
+   10140 WT1  6012 TIP3 OH2  OT    -0.834000       15.9994           0
+   10141 WT1  6012 TIP3 H1   HT     0.417000        1.0080           0
+   10142 WT1  6012 TIP3 H2   HT     0.417000        1.0080           0
+   10143 WT1  6014 TIP3 OH2  OT    -0.834000       15.9994           0
+   10144 WT1  6014 TIP3 H1   HT     0.417000        1.0080           0
+   10145 WT1  6014 TIP3 H2   HT     0.417000        1.0080           0
+   10146 WT1  6015 TIP3 OH2  OT    -0.834000       15.9994           0
+   10147 WT1  6015 TIP3 H1   HT     0.417000        1.0080           0
+   10148 WT1  6015 TIP3 H2   HT     0.417000        1.0080           0
+   10149 WT1  6016 TIP3 OH2  OT    -0.834000       15.9994           0
+   10150 WT1  6016 TIP3 H1   HT     0.417000        1.0080           0
+   10151 WT1  6016 TIP3 H2   HT     0.417000        1.0080           0
+   10152 WT1  6019 TIP3 OH2  OT    -0.834000       15.9994           0
+   10153 WT1  6019 TIP3 H1   HT     0.417000        1.0080           0
+   10154 WT1  6019 TIP3 H2   HT     0.417000        1.0080           0
+   10155 WT1  6021 TIP3 OH2  OT    -0.834000       15.9994           0
+   10156 WT1  6021 TIP3 H1   HT     0.417000        1.0080           0
+   10157 WT1  6021 TIP3 H2   HT     0.417000        1.0080           0
+   10158 WT1  6022 TIP3 OH2  OT    -0.834000       15.9994           0
+   10159 WT1  6022 TIP3 H1   HT     0.417000        1.0080           0
+   10160 WT1  6022 TIP3 H2   HT     0.417000        1.0080           0
+   10161 WT1  6030 TIP3 OH2  OT    -0.834000       15.9994           0
+   10162 WT1  6030 TIP3 H1   HT     0.417000        1.0080           0
+   10163 WT1  6030 TIP3 H2   HT     0.417000        1.0080           0
+   10164 WT1  6033 TIP3 OH2  OT    -0.834000       15.9994           0
+   10165 WT1  6033 TIP3 H1   HT     0.417000        1.0080           0
+   10166 WT1  6033 TIP3 H2   HT     0.417000        1.0080           0
+   10167 WT1  6034 TIP3 OH2  OT    -0.834000       15.9994           0
+   10168 WT1  6034 TIP3 H1   HT     0.417000        1.0080           0
+   10169 WT1  6034 TIP3 H2   HT     0.417000        1.0080           0
+   10170 WT1  6036 TIP3 OH2  OT    -0.834000       15.9994           0
+   10171 WT1  6036 TIP3 H1   HT     0.417000        1.0080           0
+   10172 WT1  6036 TIP3 H2   HT     0.417000        1.0080           0
+   10173 WT1  6038 TIP3 OH2  OT    -0.834000       15.9994           0
+   10174 WT1  6038 TIP3 H1   HT     0.417000        1.0080           0
+   10175 WT1  6038 TIP3 H2   HT     0.417000        1.0080           0
+   10176 WT1  6039 TIP3 OH2  OT    -0.834000       15.9994           0
+   10177 WT1  6039 TIP3 H1   HT     0.417000        1.0080           0
+   10178 WT1  6039 TIP3 H2   HT     0.417000        1.0080           0
+   10179 WT1  6041 TIP3 OH2  OT    -0.834000       15.9994           0
+   10180 WT1  6041 TIP3 H1   HT     0.417000        1.0080           0
+   10181 WT1  6041 TIP3 H2   HT     0.417000        1.0080           0
+   10182 WT1  6046 TIP3 OH2  OT    -0.834000       15.9994           0
+   10183 WT1  6046 TIP3 H1   HT     0.417000        1.0080           0
+   10184 WT1  6046 TIP3 H2   HT     0.417000        1.0080           0
+   10185 WT1  6048 TIP3 OH2  OT    -0.834000       15.9994           0
+   10186 WT1  6048 TIP3 H1   HT     0.417000        1.0080           0
+   10187 WT1  6048 TIP3 H2   HT     0.417000        1.0080           0
+   10188 WT1  6050 TIP3 OH2  OT    -0.834000       15.9994           0
+   10189 WT1  6050 TIP3 H1   HT     0.417000        1.0080           0
+   10190 WT1  6050 TIP3 H2   HT     0.417000        1.0080           0
+   10191 WT1  6051 TIP3 OH2  OT    -0.834000       15.9994           0
+   10192 WT1  6051 TIP3 H1   HT     0.417000        1.0080           0
+   10193 WT1  6051 TIP3 H2   HT     0.417000        1.0080           0
+   10194 WT1  6052 TIP3 OH2  OT    -0.834000       15.9994           0
+   10195 WT1  6052 TIP3 H1   HT     0.417000        1.0080           0
+   10196 WT1  6052 TIP3 H2   HT     0.417000        1.0080           0
+   10197 WT1  6056 TIP3 OH2  OT    -0.834000       15.9994           0
+   10198 WT1  6056 TIP3 H1   HT     0.417000        1.0080           0
+   10199 WT1  6056 TIP3 H2   HT     0.417000        1.0080           0
+   10200 WT1  6057 TIP3 OH2  OT    -0.834000       15.9994           0
+   10201 WT1  6057 TIP3 H1   HT     0.417000        1.0080           0
+   10202 WT1  6057 TIP3 H2   HT     0.417000        1.0080           0
+   10203 WT1  6060 TIP3 OH2  OT    -0.834000       15.9994           0
+   10204 WT1  6060 TIP3 H1   HT     0.417000        1.0080           0
+   10205 WT1  6060 TIP3 H2   HT     0.417000        1.0080           0
+   10206 WT1  6061 TIP3 OH2  OT    -0.834000       15.9994           0
+   10207 WT1  6061 TIP3 H1   HT     0.417000        1.0080           0
+   10208 WT1  6061 TIP3 H2   HT     0.417000        1.0080           0
+   10209 WT1  6071 TIP3 OH2  OT    -0.834000       15.9994           0
+   10210 WT1  6071 TIP3 H1   HT     0.417000        1.0080           0
+   10211 WT1  6071 TIP3 H2   HT     0.417000        1.0080           0
+   10212 WT1  6073 TIP3 OH2  OT    -0.834000       15.9994           0
+   10213 WT1  6073 TIP3 H1   HT     0.417000        1.0080           0
+   10214 WT1  6073 TIP3 H2   HT     0.417000        1.0080           0
+   10215 WT1  6074 TIP3 OH2  OT    -0.834000       15.9994           0
+   10216 WT1  6074 TIP3 H1   HT     0.417000        1.0080           0
+   10217 WT1  6074 TIP3 H2   HT     0.417000        1.0080           0
+   10218 WT1  6076 TIP3 OH2  OT    -0.834000       15.9994           0
+   10219 WT1  6076 TIP3 H1   HT     0.417000        1.0080           0
+   10220 WT1  6076 TIP3 H2   HT     0.417000        1.0080           0
+   10221 WT1  6077 TIP3 OH2  OT    -0.834000       15.9994           0
+   10222 WT1  6077 TIP3 H1   HT     0.417000        1.0080           0
+   10223 WT1  6077 TIP3 H2   HT     0.417000        1.0080           0
+   10224 WT1  6078 TIP3 OH2  OT    -0.834000       15.9994           0
+   10225 WT1  6078 TIP3 H1   HT     0.417000        1.0080           0
+   10226 WT1  6078 TIP3 H2   HT     0.417000        1.0080           0
+   10227 WT1  6079 TIP3 OH2  OT    -0.834000       15.9994           0
+   10228 WT1  6079 TIP3 H1   HT     0.417000        1.0080           0
+   10229 WT1  6079 TIP3 H2   HT     0.417000        1.0080           0
+   10230 WT1  6080 TIP3 OH2  OT    -0.834000       15.9994           0
+   10231 WT1  6080 TIP3 H1   HT     0.417000        1.0080           0
+   10232 WT1  6080 TIP3 H2   HT     0.417000        1.0080           0
+   10233 WT1  6082 TIP3 OH2  OT    -0.834000       15.9994           0
+   10234 WT1  6082 TIP3 H1   HT     0.417000        1.0080           0
+   10235 WT1  6082 TIP3 H2   HT     0.417000        1.0080           0
+   10236 WT1  6084 TIP3 OH2  OT    -0.834000       15.9994           0
+   10237 WT1  6084 TIP3 H1   HT     0.417000        1.0080           0
+   10238 WT1  6084 TIP3 H2   HT     0.417000        1.0080           0
+   10239 WT1  6086 TIP3 OH2  OT    -0.834000       15.9994           0
+   10240 WT1  6086 TIP3 H1   HT     0.417000        1.0080           0
+   10241 WT1  6086 TIP3 H2   HT     0.417000        1.0080           0
+   10242 WT1  6090 TIP3 OH2  OT    -0.834000       15.9994           0
+   10243 WT1  6090 TIP3 H1   HT     0.417000        1.0080           0
+   10244 WT1  6090 TIP3 H2   HT     0.417000        1.0080           0
+   10245 WT1  6091 TIP3 OH2  OT    -0.834000       15.9994           0
+   10246 WT1  6091 TIP3 H1   HT     0.417000        1.0080           0
+   10247 WT1  6091 TIP3 H2   HT     0.417000        1.0080           0
+   10248 WT1  6092 TIP3 OH2  OT    -0.834000       15.9994           0
+   10249 WT1  6092 TIP3 H1   HT     0.417000        1.0080           0
+   10250 WT1  6092 TIP3 H2   HT     0.417000        1.0080           0
+   10251 WT1  6099 TIP3 OH2  OT    -0.834000       15.9994           0
+   10252 WT1  6099 TIP3 H1   HT     0.417000        1.0080           0
+   10253 WT1  6099 TIP3 H2   HT     0.417000        1.0080           0
+   10254 WT1  6100 TIP3 OH2  OT    -0.834000       15.9994           0
+   10255 WT1  6100 TIP3 H1   HT     0.417000        1.0080           0
+   10256 WT1  6100 TIP3 H2   HT     0.417000        1.0080           0
+   10257 WT1  6102 TIP3 OH2  OT    -0.834000       15.9994           0
+   10258 WT1  6102 TIP3 H1   HT     0.417000        1.0080           0
+   10259 WT1  6102 TIP3 H2   HT     0.417000        1.0080           0
+   10260 WT1  6104 TIP3 OH2  OT    -0.834000       15.9994           0
+   10261 WT1  6104 TIP3 H1   HT     0.417000        1.0080           0
+   10262 WT1  6104 TIP3 H2   HT     0.417000        1.0080           0
+   10263 WT1  6110 TIP3 OH2  OT    -0.834000       15.9994           0
+   10264 WT1  6110 TIP3 H1   HT     0.417000        1.0080           0
+   10265 WT1  6110 TIP3 H2   HT     0.417000        1.0080           0
+   10266 WT1  6112 TIP3 OH2  OT    -0.834000       15.9994           0
+   10267 WT1  6112 TIP3 H1   HT     0.417000        1.0080           0
+   10268 WT1  6112 TIP3 H2   HT     0.417000        1.0080           0
+   10269 WT1  6113 TIP3 OH2  OT    -0.834000       15.9994           0
+   10270 WT1  6113 TIP3 H1   HT     0.417000        1.0080           0
+   10271 WT1  6113 TIP3 H2   HT     0.417000        1.0080           0
+   10272 WT1  6115 TIP3 OH2  OT    -0.834000       15.9994           0
+   10273 WT1  6115 TIP3 H1   HT     0.417000        1.0080           0
+   10274 WT1  6115 TIP3 H2   HT     0.417000        1.0080           0
+   10275 WT1  6117 TIP3 OH2  OT    -0.834000       15.9994           0
+   10276 WT1  6117 TIP3 H1   HT     0.417000        1.0080           0
+   10277 WT1  6117 TIP3 H2   HT     0.417000        1.0080           0
+   10278 WT1  6118 TIP3 OH2  OT    -0.834000       15.9994           0
+   10279 WT1  6118 TIP3 H1   HT     0.417000        1.0080           0
+   10280 WT1  6118 TIP3 H2   HT     0.417000        1.0080           0
+   10281 WT1  6119 TIP3 OH2  OT    -0.834000       15.9994           0
+   10282 WT1  6119 TIP3 H1   HT     0.417000        1.0080           0
+   10283 WT1  6119 TIP3 H2   HT     0.417000        1.0080           0
+   10284 WT1  6121 TIP3 OH2  OT    -0.834000       15.9994           0
+   10285 WT1  6121 TIP3 H1   HT     0.417000        1.0080           0
+   10286 WT1  6121 TIP3 H2   HT     0.417000        1.0080           0
+   10287 WT1  6128 TIP3 OH2  OT    -0.834000       15.9994           0
+   10288 WT1  6128 TIP3 H1   HT     0.417000        1.0080           0
+   10289 WT1  6128 TIP3 H2   HT     0.417000        1.0080           0
+   10290 WT1  6132 TIP3 OH2  OT    -0.834000       15.9994           0
+   10291 WT1  6132 TIP3 H1   HT     0.417000        1.0080           0
+   10292 WT1  6132 TIP3 H2   HT     0.417000        1.0080           0
+   10293 WT1  6133 TIP3 OH2  OT    -0.834000       15.9994           0
+   10294 WT1  6133 TIP3 H1   HT     0.417000        1.0080           0
+   10295 WT1  6133 TIP3 H2   HT     0.417000        1.0080           0
+   10296 WT1  6135 TIP3 OH2  OT    -0.834000       15.9994           0
+   10297 WT1  6135 TIP3 H1   HT     0.417000        1.0080           0
+   10298 WT1  6135 TIP3 H2   HT     0.417000        1.0080           0
+   10299 WT1  6136 TIP3 OH2  OT    -0.834000       15.9994           0
+   10300 WT1  6136 TIP3 H1   HT     0.417000        1.0080           0
+   10301 WT1  6136 TIP3 H2   HT     0.417000        1.0080           0
+   10302 WT1  6137 TIP3 OH2  OT    -0.834000       15.9994           0
+   10303 WT1  6137 TIP3 H1   HT     0.417000        1.0080           0
+   10304 WT1  6137 TIP3 H2   HT     0.417000        1.0080           0
+   10305 WT1  6138 TIP3 OH2  OT    -0.834000       15.9994           0
+   10306 WT1  6138 TIP3 H1   HT     0.417000        1.0080           0
+   10307 WT1  6138 TIP3 H2   HT     0.417000        1.0080           0
+   10308 WT1  6139 TIP3 OH2  OT    -0.834000       15.9994           0
+   10309 WT1  6139 TIP3 H1   HT     0.417000        1.0080           0
+   10310 WT1  6139 TIP3 H2   HT     0.417000        1.0080           0
+   10311 WT1  6141 TIP3 OH2  OT    -0.834000       15.9994           0
+   10312 WT1  6141 TIP3 H1   HT     0.417000        1.0080           0
+   10313 WT1  6141 TIP3 H2   HT     0.417000        1.0080           0
+   10314 WT1  6142 TIP3 OH2  OT    -0.834000       15.9994           0
+   10315 WT1  6142 TIP3 H1   HT     0.417000        1.0080           0
+   10316 WT1  6142 TIP3 H2   HT     0.417000        1.0080           0
+   10317 WT1  6143 TIP3 OH2  OT    -0.834000       15.9994           0
+   10318 WT1  6143 TIP3 H1   HT     0.417000        1.0080           0
+   10319 WT1  6143 TIP3 H2   HT     0.417000        1.0080           0
+   10320 WT1  6157 TIP3 OH2  OT    -0.834000       15.9994           0
+   10321 WT1  6157 TIP3 H1   HT     0.417000        1.0080           0
+   10322 WT1  6157 TIP3 H2   HT     0.417000        1.0080           0
+   10323 WT1  6158 TIP3 OH2  OT    -0.834000       15.9994           0
+   10324 WT1  6158 TIP3 H1   HT     0.417000        1.0080           0
+   10325 WT1  6158 TIP3 H2   HT     0.417000        1.0080           0
+   10326 WT1  6160 TIP3 OH2  OT    -0.834000       15.9994           0
+   10327 WT1  6160 TIP3 H1   HT     0.417000        1.0080           0
+   10328 WT1  6160 TIP3 H2   HT     0.417000        1.0080           0
+   10329 WT1  6162 TIP3 OH2  OT    -0.834000       15.9994           0
+   10330 WT1  6162 TIP3 H1   HT     0.417000        1.0080           0
+   10331 WT1  6162 TIP3 H2   HT     0.417000        1.0080           0
+   10332 WT1  6165 TIP3 OH2  OT    -0.834000       15.9994           0
+   10333 WT1  6165 TIP3 H1   HT     0.417000        1.0080           0
+   10334 WT1  6165 TIP3 H2   HT     0.417000        1.0080           0
+   10335 WT1  6168 TIP3 OH2  OT    -0.834000       15.9994           0
+   10336 WT1  6168 TIP3 H1   HT     0.417000        1.0080           0
+   10337 WT1  6168 TIP3 H2   HT     0.417000        1.0080           0
+   10338 WT1  6169 TIP3 OH2  OT    -0.834000       15.9994           0
+   10339 WT1  6169 TIP3 H1   HT     0.417000        1.0080           0
+   10340 WT1  6169 TIP3 H2   HT     0.417000        1.0080           0
+   10341 WT1  6177 TIP3 OH2  OT    -0.834000       15.9994           0
+   10342 WT1  6177 TIP3 H1   HT     0.417000        1.0080           0
+   10343 WT1  6177 TIP3 H2   HT     0.417000        1.0080           0
+   10344 WT1  6178 TIP3 OH2  OT    -0.834000       15.9994           0
+   10345 WT1  6178 TIP3 H1   HT     0.417000        1.0080           0
+   10346 WT1  6178 TIP3 H2   HT     0.417000        1.0080           0
+   10347 WT1  6180 TIP3 OH2  OT    -0.834000       15.9994           0
+   10348 WT1  6180 TIP3 H1   HT     0.417000        1.0080           0
+   10349 WT1  6180 TIP3 H2   HT     0.417000        1.0080           0
+   10350 WT1  6183 TIP3 OH2  OT    -0.834000       15.9994           0
+   10351 WT1  6183 TIP3 H1   HT     0.417000        1.0080           0
+   10352 WT1  6183 TIP3 H2   HT     0.417000        1.0080           0
+   10353 WT1  6184 TIP3 OH2  OT    -0.834000       15.9994           0
+   10354 WT1  6184 TIP3 H1   HT     0.417000        1.0080           0
+   10355 WT1  6184 TIP3 H2   HT     0.417000        1.0080           0
+   10356 WT1  6185 TIP3 OH2  OT    -0.834000       15.9994           0
+   10357 WT1  6185 TIP3 H1   HT     0.417000        1.0080           0
+   10358 WT1  6185 TIP3 H2   HT     0.417000        1.0080           0
+   10359 WT1  6187 TIP3 OH2  OT    -0.834000       15.9994           0
+   10360 WT1  6187 TIP3 H1   HT     0.417000        1.0080           0
+   10361 WT1  6187 TIP3 H2   HT     0.417000        1.0080           0
+   10362 WT1  6188 TIP3 OH2  OT    -0.834000       15.9994           0
+   10363 WT1  6188 TIP3 H1   HT     0.417000        1.0080           0
+   10364 WT1  6188 TIP3 H2   HT     0.417000        1.0080           0
+   10365 WT1  6190 TIP3 OH2  OT    -0.834000       15.9994           0
+   10366 WT1  6190 TIP3 H1   HT     0.417000        1.0080           0
+   10367 WT1  6190 TIP3 H2   HT     0.417000        1.0080           0
+   10368 WT1  6193 TIP3 OH2  OT    -0.834000       15.9994           0
+   10369 WT1  6193 TIP3 H1   HT     0.417000        1.0080           0
+   10370 WT1  6193 TIP3 H2   HT     0.417000        1.0080           0
+   10371 WT1  6195 TIP3 OH2  OT    -0.834000       15.9994           0
+   10372 WT1  6195 TIP3 H1   HT     0.417000        1.0080           0
+   10373 WT1  6195 TIP3 H2   HT     0.417000        1.0080           0
+   10374 WT1  6198 TIP3 OH2  OT    -0.834000       15.9994           0
+   10375 WT1  6198 TIP3 H1   HT     0.417000        1.0080           0
+   10376 WT1  6198 TIP3 H2   HT     0.417000        1.0080           0
+   10377 WT1  6200 TIP3 OH2  OT    -0.834000       15.9994           0
+   10378 WT1  6200 TIP3 H1   HT     0.417000        1.0080           0
+   10379 WT1  6200 TIP3 H2   HT     0.417000        1.0080           0
+   10380 WT1  6208 TIP3 OH2  OT    -0.834000       15.9994           0
+   10381 WT1  6208 TIP3 H1   HT     0.417000        1.0080           0
+   10382 WT1  6208 TIP3 H2   HT     0.417000        1.0080           0
+   10383 WT1  6209 TIP3 OH2  OT    -0.834000       15.9994           0
+   10384 WT1  6209 TIP3 H1   HT     0.417000        1.0080           0
+   10385 WT1  6209 TIP3 H2   HT     0.417000        1.0080           0
+   10386 WT1  6218 TIP3 OH2  OT    -0.834000       15.9994           0
+   10387 WT1  6218 TIP3 H1   HT     0.417000        1.0080           0
+   10388 WT1  6218 TIP3 H2   HT     0.417000        1.0080           0
+   10389 WT1  6219 TIP3 OH2  OT    -0.834000       15.9994           0
+   10390 WT1  6219 TIP3 H1   HT     0.417000        1.0080           0
+   10391 WT1  6219 TIP3 H2   HT     0.417000        1.0080           0
+   10392 WT1  6220 TIP3 OH2  OT    -0.834000       15.9994           0
+   10393 WT1  6220 TIP3 H1   HT     0.417000        1.0080           0
+   10394 WT1  6220 TIP3 H2   HT     0.417000        1.0080           0
+   10395 WT1  6222 TIP3 OH2  OT    -0.834000       15.9994           0
+   10396 WT1  6222 TIP3 H1   HT     0.417000        1.0080           0
+   10397 WT1  6222 TIP3 H2   HT     0.417000        1.0080           0
+   10398 WT1  6224 TIP3 OH2  OT    -0.834000       15.9994           0
+   10399 WT1  6224 TIP3 H1   HT     0.417000        1.0080           0
+   10400 WT1  6224 TIP3 H2   HT     0.417000        1.0080           0
+   10401 WT1  6226 TIP3 OH2  OT    -0.834000       15.9994           0
+   10402 WT1  6226 TIP3 H1   HT     0.417000        1.0080           0
+   10403 WT1  6226 TIP3 H2   HT     0.417000        1.0080           0
+   10404 WT1  6227 TIP3 OH2  OT    -0.834000       15.9994           0
+   10405 WT1  6227 TIP3 H1   HT     0.417000        1.0080           0
+   10406 WT1  6227 TIP3 H2   HT     0.417000        1.0080           0
+   10407 WT1  6228 TIP3 OH2  OT    -0.834000       15.9994           0
+   10408 WT1  6228 TIP3 H1   HT     0.417000        1.0080           0
+   10409 WT1  6228 TIP3 H2   HT     0.417000        1.0080           0
+   10410 WT1  6229 TIP3 OH2  OT    -0.834000       15.9994           0
+   10411 WT1  6229 TIP3 H1   HT     0.417000        1.0080           0
+   10412 WT1  6229 TIP3 H2   HT     0.417000        1.0080           0
+   10413 WT1  6230 TIP3 OH2  OT    -0.834000       15.9994           0
+   10414 WT1  6230 TIP3 H1   HT     0.417000        1.0080           0
+   10415 WT1  6230 TIP3 H2   HT     0.417000        1.0080           0
+   10416 WT1  6231 TIP3 OH2  OT    -0.834000       15.9994           0
+   10417 WT1  6231 TIP3 H1   HT     0.417000        1.0080           0
+   10418 WT1  6231 TIP3 H2   HT     0.417000        1.0080           0
+   10419 WT1  6239 TIP3 OH2  OT    -0.834000       15.9994           0
+   10420 WT1  6239 TIP3 H1   HT     0.417000        1.0080           0
+   10421 WT1  6239 TIP3 H2   HT     0.417000        1.0080           0
+   10422 WT1  6240 TIP3 OH2  OT    -0.834000       15.9994           0
+   10423 WT1  6240 TIP3 H1   HT     0.417000        1.0080           0
+   10424 WT1  6240 TIP3 H2   HT     0.417000        1.0080           0
+   10425 WT1  6241 TIP3 OH2  OT    -0.834000       15.9994           0
+   10426 WT1  6241 TIP3 H1   HT     0.417000        1.0080           0
+   10427 WT1  6241 TIP3 H2   HT     0.417000        1.0080           0
+   10428 WT1  6242 TIP3 OH2  OT    -0.834000       15.9994           0
+   10429 WT1  6242 TIP3 H1   HT     0.417000        1.0080           0
+   10430 WT1  6242 TIP3 H2   HT     0.417000        1.0080           0
+   10431 WT1  6243 TIP3 OH2  OT    -0.834000       15.9994           0
+   10432 WT1  6243 TIP3 H1   HT     0.417000        1.0080           0
+   10433 WT1  6243 TIP3 H2   HT     0.417000        1.0080           0
+   10434 WT1  6246 TIP3 OH2  OT    -0.834000       15.9994           0
+   10435 WT1  6246 TIP3 H1   HT     0.417000        1.0080           0
+   10436 WT1  6246 TIP3 H2   HT     0.417000        1.0080           0
+   10437 WT1  6247 TIP3 OH2  OT    -0.834000       15.9994           0
+   10438 WT1  6247 TIP3 H1   HT     0.417000        1.0080           0
+   10439 WT1  6247 TIP3 H2   HT     0.417000        1.0080           0
+   10440 WT1  6252 TIP3 OH2  OT    -0.834000       15.9994           0
+   10441 WT1  6252 TIP3 H1   HT     0.417000        1.0080           0
+   10442 WT1  6252 TIP3 H2   HT     0.417000        1.0080           0
+   10443 WT1  6256 TIP3 OH2  OT    -0.834000       15.9994           0
+   10444 WT1  6256 TIP3 H1   HT     0.417000        1.0080           0
+   10445 WT1  6256 TIP3 H2   HT     0.417000        1.0080           0
+   10446 WT1  6258 TIP3 OH2  OT    -0.834000       15.9994           0
+   10447 WT1  6258 TIP3 H1   HT     0.417000        1.0080           0
+   10448 WT1  6258 TIP3 H2   HT     0.417000        1.0080           0
+   10449 WT1  6262 TIP3 OH2  OT    -0.834000       15.9994           0
+   10450 WT1  6262 TIP3 H1   HT     0.417000        1.0080           0
+   10451 WT1  6262 TIP3 H2   HT     0.417000        1.0080           0
+   10452 WT1  6263 TIP3 OH2  OT    -0.834000       15.9994           0
+   10453 WT1  6263 TIP3 H1   HT     0.417000        1.0080           0
+   10454 WT1  6263 TIP3 H2   HT     0.417000        1.0080           0
+   10455 WT1  6266 TIP3 OH2  OT    -0.834000       15.9994           0
+   10456 WT1  6266 TIP3 H1   HT     0.417000        1.0080           0
+   10457 WT1  6266 TIP3 H2   HT     0.417000        1.0080           0
+   10458 WT1  6267 TIP3 OH2  OT    -0.834000       15.9994           0
+   10459 WT1  6267 TIP3 H1   HT     0.417000        1.0080           0
+   10460 WT1  6267 TIP3 H2   HT     0.417000        1.0080           0
+   10461 WT1  6269 TIP3 OH2  OT    -0.834000       15.9994           0
+   10462 WT1  6269 TIP3 H1   HT     0.417000        1.0080           0
+   10463 WT1  6269 TIP3 H2   HT     0.417000        1.0080           0
+   10464 WT1  6270 TIP3 OH2  OT    -0.834000       15.9994           0
+   10465 WT1  6270 TIP3 H1   HT     0.417000        1.0080           0
+   10466 WT1  6270 TIP3 H2   HT     0.417000        1.0080           0
+   10467 WT1  6285 TIP3 OH2  OT    -0.834000       15.9994           0
+   10468 WT1  6285 TIP3 H1   HT     0.417000        1.0080           0
+   10469 WT1  6285 TIP3 H2   HT     0.417000        1.0080           0
+   10470 WT1  6289 TIP3 OH2  OT    -0.834000       15.9994           0
+   10471 WT1  6289 TIP3 H1   HT     0.417000        1.0080           0
+   10472 WT1  6289 TIP3 H2   HT     0.417000        1.0080           0
+   10473 WT1  6290 TIP3 OH2  OT    -0.834000       15.9994           0
+   10474 WT1  6290 TIP3 H1   HT     0.417000        1.0080           0
+   10475 WT1  6290 TIP3 H2   HT     0.417000        1.0080           0
+   10476 WT1  6291 TIP3 OH2  OT    -0.834000       15.9994           0
+   10477 WT1  6291 TIP3 H1   HT     0.417000        1.0080           0
+   10478 WT1  6291 TIP3 H2   HT     0.417000        1.0080           0
+   10479 WT1  6297 TIP3 OH2  OT    -0.834000       15.9994           0
+   10480 WT1  6297 TIP3 H1   HT     0.417000        1.0080           0
+   10481 WT1  6297 TIP3 H2   HT     0.417000        1.0080           0
+   10482 WT1  6298 TIP3 OH2  OT    -0.834000       15.9994           0
+   10483 WT1  6298 TIP3 H1   HT     0.417000        1.0080           0
+   10484 WT1  6298 TIP3 H2   HT     0.417000        1.0080           0
+   10485 WT1  6300 TIP3 OH2  OT    -0.834000       15.9994           0
+   10486 WT1  6300 TIP3 H1   HT     0.417000        1.0080           0
+   10487 WT1  6300 TIP3 H2   HT     0.417000        1.0080           0
+   10488 WT1  6302 TIP3 OH2  OT    -0.834000       15.9994           0
+   10489 WT1  6302 TIP3 H1   HT     0.417000        1.0080           0
+   10490 WT1  6302 TIP3 H2   HT     0.417000        1.0080           0
+   10491 WT1  6309 TIP3 OH2  OT    -0.834000       15.9994           0
+   10492 WT1  6309 TIP3 H1   HT     0.417000        1.0080           0
+   10493 WT1  6309 TIP3 H2   HT     0.417000        1.0080           0
+   10494 WT1  6310 TIP3 OH2  OT    -0.834000       15.9994           0
+   10495 WT1  6310 TIP3 H1   HT     0.417000        1.0080           0
+   10496 WT1  6310 TIP3 H2   HT     0.417000        1.0080           0
+   10497 WT1  6311 TIP3 OH2  OT    -0.834000       15.9994           0
+   10498 WT1  6311 TIP3 H1   HT     0.417000        1.0080           0
+   10499 WT1  6311 TIP3 H2   HT     0.417000        1.0080           0
+   10500 WT1  6312 TIP3 OH2  OT    -0.834000       15.9994           0
+   10501 WT1  6312 TIP3 H1   HT     0.417000        1.0080           0
+   10502 WT1  6312 TIP3 H2   HT     0.417000        1.0080           0
+   10503 WT1  6313 TIP3 OH2  OT    -0.834000       15.9994           0
+   10504 WT1  6313 TIP3 H1   HT     0.417000        1.0080           0
+   10505 WT1  6313 TIP3 H2   HT     0.417000        1.0080           0
+   10506 WT1  6314 TIP3 OH2  OT    -0.834000       15.9994           0
+   10507 WT1  6314 TIP3 H1   HT     0.417000        1.0080           0
+   10508 WT1  6314 TIP3 H2   HT     0.417000        1.0080           0
+   10509 WT1  6315 TIP3 OH2  OT    -0.834000       15.9994           0
+   10510 WT1  6315 TIP3 H1   HT     0.417000        1.0080           0
+   10511 WT1  6315 TIP3 H2   HT     0.417000        1.0080           0
+   10512 WT1  6316 TIP3 OH2  OT    -0.834000       15.9994           0
+   10513 WT1  6316 TIP3 H1   HT     0.417000        1.0080           0
+   10514 WT1  6316 TIP3 H2   HT     0.417000        1.0080           0
+   10515 WT1  6319 TIP3 OH2  OT    -0.834000       15.9994           0
+   10516 WT1  6319 TIP3 H1   HT     0.417000        1.0080           0
+   10517 WT1  6319 TIP3 H2   HT     0.417000        1.0080           0
+   10518 WT1  6321 TIP3 OH2  OT    -0.834000       15.9994           0
+   10519 WT1  6321 TIP3 H1   HT     0.417000        1.0080           0
+   10520 WT1  6321 TIP3 H2   HT     0.417000        1.0080           0
+   10521 WT1  6323 TIP3 OH2  OT    -0.834000       15.9994           0
+   10522 WT1  6323 TIP3 H1   HT     0.417000        1.0080           0
+   10523 WT1  6323 TIP3 H2   HT     0.417000        1.0080           0
+   10524 WT1  6324 TIP3 OH2  OT    -0.834000       15.9994           0
+   10525 WT1  6324 TIP3 H1   HT     0.417000        1.0080           0
+   10526 WT1  6324 TIP3 H2   HT     0.417000        1.0080           0
+   10527 WT1  6325 TIP3 OH2  OT    -0.834000       15.9994           0
+   10528 WT1  6325 TIP3 H1   HT     0.417000        1.0080           0
+   10529 WT1  6325 TIP3 H2   HT     0.417000        1.0080           0
+   10530 WT1  6326 TIP3 OH2  OT    -0.834000       15.9994           0
+   10531 WT1  6326 TIP3 H1   HT     0.417000        1.0080           0
+   10532 WT1  6326 TIP3 H2   HT     0.417000        1.0080           0
+   10533 WT1  6327 TIP3 OH2  OT    -0.834000       15.9994           0
+   10534 WT1  6327 TIP3 H1   HT     0.417000        1.0080           0
+   10535 WT1  6327 TIP3 H2   HT     0.417000        1.0080           0
+   10536 WT1  6330 TIP3 OH2  OT    -0.834000       15.9994           0
+   10537 WT1  6330 TIP3 H1   HT     0.417000        1.0080           0
+   10538 WT1  6330 TIP3 H2   HT     0.417000        1.0080           0
+   10539 WT1  6331 TIP3 OH2  OT    -0.834000       15.9994           0
+   10540 WT1  6331 TIP3 H1   HT     0.417000        1.0080           0
+   10541 WT1  6331 TIP3 H2   HT     0.417000        1.0080           0
+   10542 WT1  6333 TIP3 OH2  OT    -0.834000       15.9994           0
+   10543 WT1  6333 TIP3 H1   HT     0.417000        1.0080           0
+   10544 WT1  6333 TIP3 H2   HT     0.417000        1.0080           0
+   10545 WT1  6334 TIP3 OH2  OT    -0.834000       15.9994           0
+   10546 WT1  6334 TIP3 H1   HT     0.417000        1.0080           0
+   10547 WT1  6334 TIP3 H2   HT     0.417000        1.0080           0
+   10548 WT1  6336 TIP3 OH2  OT    -0.834000       15.9994           0
+   10549 WT1  6336 TIP3 H1   HT     0.417000        1.0080           0
+   10550 WT1  6336 TIP3 H2   HT     0.417000        1.0080           0
+   10551 WT1  6341 TIP3 OH2  OT    -0.834000       15.9994           0
+   10552 WT1  6341 TIP3 H1   HT     0.417000        1.0080           0
+   10553 WT1  6341 TIP3 H2   HT     0.417000        1.0080           0
+   10554 WT1  6345 TIP3 OH2  OT    -0.834000       15.9994           0
+   10555 WT1  6345 TIP3 H1   HT     0.417000        1.0080           0
+   10556 WT1  6345 TIP3 H2   HT     0.417000        1.0080           0
+   10557 WT1  6347 TIP3 OH2  OT    -0.834000       15.9994           0
+   10558 WT1  6347 TIP3 H1   HT     0.417000        1.0080           0
+   10559 WT1  6347 TIP3 H2   HT     0.417000        1.0080           0
+   10560 WT1  6348 TIP3 OH2  OT    -0.834000       15.9994           0
+   10561 WT1  6348 TIP3 H1   HT     0.417000        1.0080           0
+   10562 WT1  6348 TIP3 H2   HT     0.417000        1.0080           0
+   10563 WT1  6351 TIP3 OH2  OT    -0.834000       15.9994           0
+   10564 WT1  6351 TIP3 H1   HT     0.417000        1.0080           0
+   10565 WT1  6351 TIP3 H2   HT     0.417000        1.0080           0
+   10566 WT1  6352 TIP3 OH2  OT    -0.834000       15.9994           0
+   10567 WT1  6352 TIP3 H1   HT     0.417000        1.0080           0
+   10568 WT1  6352 TIP3 H2   HT     0.417000        1.0080           0
+   10569 WT1  6355 TIP3 OH2  OT    -0.834000       15.9994           0
+   10570 WT1  6355 TIP3 H1   HT     0.417000        1.0080           0
+   10571 WT1  6355 TIP3 H2   HT     0.417000        1.0080           0
+   10572 WT1  6356 TIP3 OH2  OT    -0.834000       15.9994           0
+   10573 WT1  6356 TIP3 H1   HT     0.417000        1.0080           0
+   10574 WT1  6356 TIP3 H2   HT     0.417000        1.0080           0
+   10575 WT1  6357 TIP3 OH2  OT    -0.834000       15.9994           0
+   10576 WT1  6357 TIP3 H1   HT     0.417000        1.0080           0
+   10577 WT1  6357 TIP3 H2   HT     0.417000        1.0080           0
+   10578 WT1  6366 TIP3 OH2  OT    -0.834000       15.9994           0
+   10579 WT1  6366 TIP3 H1   HT     0.417000        1.0080           0
+   10580 WT1  6366 TIP3 H2   HT     0.417000        1.0080           0
+   10581 WT1  6370 TIP3 OH2  OT    -0.834000       15.9994           0
+   10582 WT1  6370 TIP3 H1   HT     0.417000        1.0080           0
+   10583 WT1  6370 TIP3 H2   HT     0.417000        1.0080           0
+   10584 WT1  6375 TIP3 OH2  OT    -0.834000       15.9994           0
+   10585 WT1  6375 TIP3 H1   HT     0.417000        1.0080           0
+   10586 WT1  6375 TIP3 H2   HT     0.417000        1.0080           0
+   10587 WT1  6376 TIP3 OH2  OT    -0.834000       15.9994           0
+   10588 WT1  6376 TIP3 H1   HT     0.417000        1.0080           0
+   10589 WT1  6376 TIP3 H2   HT     0.417000        1.0080           0
+   10590 WT1  6381 TIP3 OH2  OT    -0.834000       15.9994           0
+   10591 WT1  6381 TIP3 H1   HT     0.417000        1.0080           0
+   10592 WT1  6381 TIP3 H2   HT     0.417000        1.0080           0
+   10593 WT1  6390 TIP3 OH2  OT    -0.834000       15.9994           0
+   10594 WT1  6390 TIP3 H1   HT     0.417000        1.0080           0
+   10595 WT1  6390 TIP3 H2   HT     0.417000        1.0080           0
+   10596 WT1  6391 TIP3 OH2  OT    -0.834000       15.9994           0
+   10597 WT1  6391 TIP3 H1   HT     0.417000        1.0080           0
+   10598 WT1  6391 TIP3 H2   HT     0.417000        1.0080           0
+   10599 WT1  6395 TIP3 OH2  OT    -0.834000       15.9994           0
+   10600 WT1  6395 TIP3 H1   HT     0.417000        1.0080           0
+   10601 WT1  6395 TIP3 H2   HT     0.417000        1.0080           0
+   10602 WT1  6396 TIP3 OH2  OT    -0.834000       15.9994           0
+   10603 WT1  6396 TIP3 H1   HT     0.417000        1.0080           0
+   10604 WT1  6396 TIP3 H2   HT     0.417000        1.0080           0
+   10605 WT1  6398 TIP3 OH2  OT    -0.834000       15.9994           0
+   10606 WT1  6398 TIP3 H1   HT     0.417000        1.0080           0
+   10607 WT1  6398 TIP3 H2   HT     0.417000        1.0080           0
+   10608 WT1  6399 TIP3 OH2  OT    -0.834000       15.9994           0
+   10609 WT1  6399 TIP3 H1   HT     0.417000        1.0080           0
+   10610 WT1  6399 TIP3 H2   HT     0.417000        1.0080           0
+   10611 WT1  6404 TIP3 OH2  OT    -0.834000       15.9994           0
+   10612 WT1  6404 TIP3 H1   HT     0.417000        1.0080           0
+   10613 WT1  6404 TIP3 H2   HT     0.417000        1.0080           0
+   10614 WT1  6407 TIP3 OH2  OT    -0.834000       15.9994           0
+   10615 WT1  6407 TIP3 H1   HT     0.417000        1.0080           0
+   10616 WT1  6407 TIP3 H2   HT     0.417000        1.0080           0
+   10617 WT1  6408 TIP3 OH2  OT    -0.834000       15.9994           0
+   10618 WT1  6408 TIP3 H1   HT     0.417000        1.0080           0
+   10619 WT1  6408 TIP3 H2   HT     0.417000        1.0080           0
+   10620 WT1  6409 TIP3 OH2  OT    -0.834000       15.9994           0
+   10621 WT1  6409 TIP3 H1   HT     0.417000        1.0080           0
+   10622 WT1  6409 TIP3 H2   HT     0.417000        1.0080           0
+   10623 WT1  6414 TIP3 OH2  OT    -0.834000       15.9994           0
+   10624 WT1  6414 TIP3 H1   HT     0.417000        1.0080           0
+   10625 WT1  6414 TIP3 H2   HT     0.417000        1.0080           0
+   10626 WT1  6417 TIP3 OH2  OT    -0.834000       15.9994           0
+   10627 WT1  6417 TIP3 H1   HT     0.417000        1.0080           0
+   10628 WT1  6417 TIP3 H2   HT     0.417000        1.0080           0
+   10629 WT1  6424 TIP3 OH2  OT    -0.834000       15.9994           0
+   10630 WT1  6424 TIP3 H1   HT     0.417000        1.0080           0
+   10631 WT1  6424 TIP3 H2   HT     0.417000        1.0080           0
+   10632 WT1  6425 TIP3 OH2  OT    -0.834000       15.9994           0
+   10633 WT1  6425 TIP3 H1   HT     0.417000        1.0080           0
+   10634 WT1  6425 TIP3 H2   HT     0.417000        1.0080           0
+   10635 WT1  6428 TIP3 OH2  OT    -0.834000       15.9994           0
+   10636 WT1  6428 TIP3 H1   HT     0.417000        1.0080           0
+   10637 WT1  6428 TIP3 H2   HT     0.417000        1.0080           0
+   10638 WT1  6429 TIP3 OH2  OT    -0.834000       15.9994           0
+   10639 WT1  6429 TIP3 H1   HT     0.417000        1.0080           0
+   10640 WT1  6429 TIP3 H2   HT     0.417000        1.0080           0
+   10641 WT1  6431 TIP3 OH2  OT    -0.834000       15.9994           0
+   10642 WT1  6431 TIP3 H1   HT     0.417000        1.0080           0
+   10643 WT1  6431 TIP3 H2   HT     0.417000        1.0080           0
+   10644 WT1  6433 TIP3 OH2  OT    -0.834000       15.9994           0
+   10645 WT1  6433 TIP3 H1   HT     0.417000        1.0080           0
+   10646 WT1  6433 TIP3 H2   HT     0.417000        1.0080           0
+   10647 WT1  6436 TIP3 OH2  OT    -0.834000       15.9994           0
+   10648 WT1  6436 TIP3 H1   HT     0.417000        1.0080           0
+   10649 WT1  6436 TIP3 H2   HT     0.417000        1.0080           0
+   10650 WT1  6439 TIP3 OH2  OT    -0.834000       15.9994           0
+   10651 WT1  6439 TIP3 H1   HT     0.417000        1.0080           0
+   10652 WT1  6439 TIP3 H2   HT     0.417000        1.0080           0
+   10653 WT1  6440 TIP3 OH2  OT    -0.834000       15.9994           0
+   10654 WT1  6440 TIP3 H1   HT     0.417000        1.0080           0
+   10655 WT1  6440 TIP3 H2   HT     0.417000        1.0080           0
+   10656 WT1  6444 TIP3 OH2  OT    -0.834000       15.9994           0
+   10657 WT1  6444 TIP3 H1   HT     0.417000        1.0080           0
+   10658 WT1  6444 TIP3 H2   HT     0.417000        1.0080           0
+   10659 WT1  6445 TIP3 OH2  OT    -0.834000       15.9994           0
+   10660 WT1  6445 TIP3 H1   HT     0.417000        1.0080           0
+   10661 WT1  6445 TIP3 H2   HT     0.417000        1.0080           0
+   10662 WT1  6448 TIP3 OH2  OT    -0.834000       15.9994           0
+   10663 WT1  6448 TIP3 H1   HT     0.417000        1.0080           0
+   10664 WT1  6448 TIP3 H2   HT     0.417000        1.0080           0
+   10665 WT1  6451 TIP3 OH2  OT    -0.834000       15.9994           0
+   10666 WT1  6451 TIP3 H1   HT     0.417000        1.0080           0
+   10667 WT1  6451 TIP3 H2   HT     0.417000        1.0080           0
+   10668 WT1  6452 TIP3 OH2  OT    -0.834000       15.9994           0
+   10669 WT1  6452 TIP3 H1   HT     0.417000        1.0080           0
+   10670 WT1  6452 TIP3 H2   HT     0.417000        1.0080           0
+   10671 WT1  6456 TIP3 OH2  OT    -0.834000       15.9994           0
+   10672 WT1  6456 TIP3 H1   HT     0.417000        1.0080           0
+   10673 WT1  6456 TIP3 H2   HT     0.417000        1.0080           0
+   10674 WT1  6458 TIP3 OH2  OT    -0.834000       15.9994           0
+   10675 WT1  6458 TIP3 H1   HT     0.417000        1.0080           0
+   10676 WT1  6458 TIP3 H2   HT     0.417000        1.0080           0
+   10677 WT1  6459 TIP3 OH2  OT    -0.834000       15.9994           0
+   10678 WT1  6459 TIP3 H1   HT     0.417000        1.0080           0
+   10679 WT1  6459 TIP3 H2   HT     0.417000        1.0080           0
+   10680 WT1  6460 TIP3 OH2  OT    -0.834000       15.9994           0
+   10681 WT1  6460 TIP3 H1   HT     0.417000        1.0080           0
+   10682 WT1  6460 TIP3 H2   HT     0.417000        1.0080           0
+   10683 WT1  6474 TIP3 OH2  OT    -0.834000       15.9994           0
+   10684 WT1  6474 TIP3 H1   HT     0.417000        1.0080           0
+   10685 WT1  6474 TIP3 H2   HT     0.417000        1.0080           0
+   10686 WT1  6476 TIP3 OH2  OT    -0.834000       15.9994           0
+   10687 WT1  6476 TIP3 H1   HT     0.417000        1.0080           0
+   10688 WT1  6476 TIP3 H2   HT     0.417000        1.0080           0
+   10689 WT1  6477 TIP3 OH2  OT    -0.834000       15.9994           0
+   10690 WT1  6477 TIP3 H1   HT     0.417000        1.0080           0
+   10691 WT1  6477 TIP3 H2   HT     0.417000        1.0080           0
+   10692 WT1  6479 TIP3 OH2  OT    -0.834000       15.9994           0
+   10693 WT1  6479 TIP3 H1   HT     0.417000        1.0080           0
+   10694 WT1  6479 TIP3 H2   HT     0.417000        1.0080           0
+   10695 WT1  6483 TIP3 OH2  OT    -0.834000       15.9994           0
+   10696 WT1  6483 TIP3 H1   HT     0.417000        1.0080           0
+   10697 WT1  6483 TIP3 H2   HT     0.417000        1.0080           0
+   10698 WT1  6491 TIP3 OH2  OT    -0.834000       15.9994           0
+   10699 WT1  6491 TIP3 H1   HT     0.417000        1.0080           0
+   10700 WT1  6491 TIP3 H2   HT     0.417000        1.0080           0
+   10701 WT1  6492 TIP3 OH2  OT    -0.834000       15.9994           0
+   10702 WT1  6492 TIP3 H1   HT     0.417000        1.0080           0
+   10703 WT1  6492 TIP3 H2   HT     0.417000        1.0080           0
+   10704 WT1  6493 TIP3 OH2  OT    -0.834000       15.9994           0
+   10705 WT1  6493 TIP3 H1   HT     0.417000        1.0080           0
+   10706 WT1  6493 TIP3 H2   HT     0.417000        1.0080           0
+   10707 WT1  6499 TIP3 OH2  OT    -0.834000       15.9994           0
+   10708 WT1  6499 TIP3 H1   HT     0.417000        1.0080           0
+   10709 WT1  6499 TIP3 H2   HT     0.417000        1.0080           0
+   10710 WT1  6502 TIP3 OH2  OT    -0.834000       15.9994           0
+   10711 WT1  6502 TIP3 H1   HT     0.417000        1.0080           0
+   10712 WT1  6502 TIP3 H2   HT     0.417000        1.0080           0
+   10713 WT1  6504 TIP3 OH2  OT    -0.834000       15.9994           0
+   10714 WT1  6504 TIP3 H1   HT     0.417000        1.0080           0
+   10715 WT1  6504 TIP3 H2   HT     0.417000        1.0080           0
+   10716 WT1  6505 TIP3 OH2  OT    -0.834000       15.9994           0
+   10717 WT1  6505 TIP3 H1   HT     0.417000        1.0080           0
+   10718 WT1  6505 TIP3 H2   HT     0.417000        1.0080           0
+   10719 WT1  6513 TIP3 OH2  OT    -0.834000       15.9994           0
+   10720 WT1  6513 TIP3 H1   HT     0.417000        1.0080           0
+   10721 WT1  6513 TIP3 H2   HT     0.417000        1.0080           0
+   10722 WT1  6516 TIP3 OH2  OT    -0.834000       15.9994           0
+   10723 WT1  6516 TIP3 H1   HT     0.417000        1.0080           0
+   10724 WT1  6516 TIP3 H2   HT     0.417000        1.0080           0
+   10725 WT1  6518 TIP3 OH2  OT    -0.834000       15.9994           0
+   10726 WT1  6518 TIP3 H1   HT     0.417000        1.0080           0
+   10727 WT1  6518 TIP3 H2   HT     0.417000        1.0080           0
+   10728 WT1  6519 TIP3 OH2  OT    -0.834000       15.9994           0
+   10729 WT1  6519 TIP3 H1   HT     0.417000        1.0080           0
+   10730 WT1  6519 TIP3 H2   HT     0.417000        1.0080           0
+   10731 WT1  6525 TIP3 OH2  OT    -0.834000       15.9994           0
+   10732 WT1  6525 TIP3 H1   HT     0.417000        1.0080           0
+   10733 WT1  6525 TIP3 H2   HT     0.417000        1.0080           0
+   10734 WT1  6526 TIP3 OH2  OT    -0.834000       15.9994           0
+   10735 WT1  6526 TIP3 H1   HT     0.417000        1.0080           0
+   10736 WT1  6526 TIP3 H2   HT     0.417000        1.0080           0
+   10737 WT1  6533 TIP3 OH2  OT    -0.834000       15.9994           0
+   10738 WT1  6533 TIP3 H1   HT     0.417000        1.0080           0
+   10739 WT1  6533 TIP3 H2   HT     0.417000        1.0080           0
+   10740 WT1  6539 TIP3 OH2  OT    -0.834000       15.9994           0
+   10741 WT1  6539 TIP3 H1   HT     0.417000        1.0080           0
+   10742 WT1  6539 TIP3 H2   HT     0.417000        1.0080           0
+   10743 WT1  6545 TIP3 OH2  OT    -0.834000       15.9994           0
+   10744 WT1  6545 TIP3 H1   HT     0.417000        1.0080           0
+   10745 WT1  6545 TIP3 H2   HT     0.417000        1.0080           0
+   10746 WT1  6547 TIP3 OH2  OT    -0.834000       15.9994           0
+   10747 WT1  6547 TIP3 H1   HT     0.417000        1.0080           0
+   10748 WT1  6547 TIP3 H2   HT     0.417000        1.0080           0
+   10749 WT1  6551 TIP3 OH2  OT    -0.834000       15.9994           0
+   10750 WT1  6551 TIP3 H1   HT     0.417000        1.0080           0
+   10751 WT1  6551 TIP3 H2   HT     0.417000        1.0080           0
+   10752 WT1  6552 TIP3 OH2  OT    -0.834000       15.9994           0
+   10753 WT1  6552 TIP3 H1   HT     0.417000        1.0080           0
+   10754 WT1  6552 TIP3 H2   HT     0.417000        1.0080           0
+   10755 WT1  6554 TIP3 OH2  OT    -0.834000       15.9994           0
+   10756 WT1  6554 TIP3 H1   HT     0.417000        1.0080           0
+   10757 WT1  6554 TIP3 H2   HT     0.417000        1.0080           0
+   10758 WT1  6556 TIP3 OH2  OT    -0.834000       15.9994           0
+   10759 WT1  6556 TIP3 H1   HT     0.417000        1.0080           0
+   10760 WT1  6556 TIP3 H2   HT     0.417000        1.0080           0
+   10761 WT1  6557 TIP3 OH2  OT    -0.834000       15.9994           0
+   10762 WT1  6557 TIP3 H1   HT     0.417000        1.0080           0
+   10763 WT1  6557 TIP3 H2   HT     0.417000        1.0080           0
+   10764 WT1  6558 TIP3 OH2  OT    -0.834000       15.9994           0
+   10765 WT1  6558 TIP3 H1   HT     0.417000        1.0080           0
+   10766 WT1  6558 TIP3 H2   HT     0.417000        1.0080           0
+   10767 WT1  6561 TIP3 OH2  OT    -0.834000       15.9994           0
+   10768 WT1  6561 TIP3 H1   HT     0.417000        1.0080           0
+   10769 WT1  6561 TIP3 H2   HT     0.417000        1.0080           0
+   10770 WT1  6562 TIP3 OH2  OT    -0.834000       15.9994           0
+   10771 WT1  6562 TIP3 H1   HT     0.417000        1.0080           0
+   10772 WT1  6562 TIP3 H2   HT     0.417000        1.0080           0
+   10773 WT1  6568 TIP3 OH2  OT    -0.834000       15.9994           0
+   10774 WT1  6568 TIP3 H1   HT     0.417000        1.0080           0
+   10775 WT1  6568 TIP3 H2   HT     0.417000        1.0080           0
+   10776 WT1  6575 TIP3 OH2  OT    -0.834000       15.9994           0
+   10777 WT1  6575 TIP3 H1   HT     0.417000        1.0080           0
+   10778 WT1  6575 TIP3 H2   HT     0.417000        1.0080           0
+   10779 WT1  6577 TIP3 OH2  OT    -0.834000       15.9994           0
+   10780 WT1  6577 TIP3 H1   HT     0.417000        1.0080           0
+   10781 WT1  6577 TIP3 H2   HT     0.417000        1.0080           0
+   10782 WT1  6578 TIP3 OH2  OT    -0.834000       15.9994           0
+   10783 WT1  6578 TIP3 H1   HT     0.417000        1.0080           0
+   10784 WT1  6578 TIP3 H2   HT     0.417000        1.0080           0
+   10785 WT1  6582 TIP3 OH2  OT    -0.834000       15.9994           0
+   10786 WT1  6582 TIP3 H1   HT     0.417000        1.0080           0
+   10787 WT1  6582 TIP3 H2   HT     0.417000        1.0080           0
+   10788 WT1  6583 TIP3 OH2  OT    -0.834000       15.9994           0
+   10789 WT1  6583 TIP3 H1   HT     0.417000        1.0080           0
+   10790 WT1  6583 TIP3 H2   HT     0.417000        1.0080           0
+   10791 WT1  6597 TIP3 OH2  OT    -0.834000       15.9994           0
+   10792 WT1  6597 TIP3 H1   HT     0.417000        1.0080           0
+   10793 WT1  6597 TIP3 H2   HT     0.417000        1.0080           0
+   10794 WT1  6598 TIP3 OH2  OT    -0.834000       15.9994           0
+   10795 WT1  6598 TIP3 H1   HT     0.417000        1.0080           0
+   10796 WT1  6598 TIP3 H2   HT     0.417000        1.0080           0
+   10797 WT1  6602 TIP3 OH2  OT    -0.834000       15.9994           0
+   10798 WT1  6602 TIP3 H1   HT     0.417000        1.0080           0
+   10799 WT1  6602 TIP3 H2   HT     0.417000        1.0080           0
+   10800 WT1  6603 TIP3 OH2  OT    -0.834000       15.9994           0
+   10801 WT1  6603 TIP3 H1   HT     0.417000        1.0080           0
+   10802 WT1  6603 TIP3 H2   HT     0.417000        1.0080           0
+   10803 WT1  6605 TIP3 OH2  OT    -0.834000       15.9994           0
+   10804 WT1  6605 TIP3 H1   HT     0.417000        1.0080           0
+   10805 WT1  6605 TIP3 H2   HT     0.417000        1.0080           0
+   10806 WT1  6612 TIP3 OH2  OT    -0.834000       15.9994           0
+   10807 WT1  6612 TIP3 H1   HT     0.417000        1.0080           0
+   10808 WT1  6612 TIP3 H2   HT     0.417000        1.0080           0
+   10809 WT1  6614 TIP3 OH2  OT    -0.834000       15.9994           0
+   10810 WT1  6614 TIP3 H1   HT     0.417000        1.0080           0
+   10811 WT1  6614 TIP3 H2   HT     0.417000        1.0080           0
+   10812 WT1  6615 TIP3 OH2  OT    -0.834000       15.9994           0
+   10813 WT1  6615 TIP3 H1   HT     0.417000        1.0080           0
+   10814 WT1  6615 TIP3 H2   HT     0.417000        1.0080           0
+   10815 WT1  6623 TIP3 OH2  OT    -0.834000       15.9994           0
+   10816 WT1  6623 TIP3 H1   HT     0.417000        1.0080           0
+   10817 WT1  6623 TIP3 H2   HT     0.417000        1.0080           0
+   10818 WT1  6624 TIP3 OH2  OT    -0.834000       15.9994           0
+   10819 WT1  6624 TIP3 H1   HT     0.417000        1.0080           0
+   10820 WT1  6624 TIP3 H2   HT     0.417000        1.0080           0
+   10821 WT1  6626 TIP3 OH2  OT    -0.834000       15.9994           0
+   10822 WT1  6626 TIP3 H1   HT     0.417000        1.0080           0
+   10823 WT1  6626 TIP3 H2   HT     0.417000        1.0080           0
+   10824 WT1  6628 TIP3 OH2  OT    -0.834000       15.9994           0
+   10825 WT1  6628 TIP3 H1   HT     0.417000        1.0080           0
+   10826 WT1  6628 TIP3 H2   HT     0.417000        1.0080           0
+   10827 WT1  6631 TIP3 OH2  OT    -0.834000       15.9994           0
+   10828 WT1  6631 TIP3 H1   HT     0.417000        1.0080           0
+   10829 WT1  6631 TIP3 H2   HT     0.417000        1.0080           0
+   10830 WT1  6642 TIP3 OH2  OT    -0.834000       15.9994           0
+   10831 WT1  6642 TIP3 H1   HT     0.417000        1.0080           0
+   10832 WT1  6642 TIP3 H2   HT     0.417000        1.0080           0
+   10833 WT1  6644 TIP3 OH2  OT    -0.834000       15.9994           0
+   10834 WT1  6644 TIP3 H1   HT     0.417000        1.0080           0
+   10835 WT1  6644 TIP3 H2   HT     0.417000        1.0080           0
+   10836 WT1  6650 TIP3 OH2  OT    -0.834000       15.9994           0
+   10837 WT1  6650 TIP3 H1   HT     0.417000        1.0080           0
+   10838 WT1  6650 TIP3 H2   HT     0.417000        1.0080           0
+   10839 WT1  6657 TIP3 OH2  OT    -0.834000       15.9994           0
+   10840 WT1  6657 TIP3 H1   HT     0.417000        1.0080           0
+   10841 WT1  6657 TIP3 H2   HT     0.417000        1.0080           0
+   10842 WT1  6660 TIP3 OH2  OT    -0.834000       15.9994           0
+   10843 WT1  6660 TIP3 H1   HT     0.417000        1.0080           0
+   10844 WT1  6660 TIP3 H2   HT     0.417000        1.0080           0
+   10845 WT1  6661 TIP3 OH2  OT    -0.834000       15.9994           0
+   10846 WT1  6661 TIP3 H1   HT     0.417000        1.0080           0
+   10847 WT1  6661 TIP3 H2   HT     0.417000        1.0080           0
+   10848 WT1  6663 TIP3 OH2  OT    -0.834000       15.9994           0
+   10849 WT1  6663 TIP3 H1   HT     0.417000        1.0080           0
+   10850 WT1  6663 TIP3 H2   HT     0.417000        1.0080           0
+   10851 WT1  6664 TIP3 OH2  OT    -0.834000       15.9994           0
+   10852 WT1  6664 TIP3 H1   HT     0.417000        1.0080           0
+   10853 WT1  6664 TIP3 H2   HT     0.417000        1.0080           0
+   10854 WT1  6667 TIP3 OH2  OT    -0.834000       15.9994           0
+   10855 WT1  6667 TIP3 H1   HT     0.417000        1.0080           0
+   10856 WT1  6667 TIP3 H2   HT     0.417000        1.0080           0
+   10857 WT1  6669 TIP3 OH2  OT    -0.834000       15.9994           0
+   10858 WT1  6669 TIP3 H1   HT     0.417000        1.0080           0
+   10859 WT1  6669 TIP3 H2   HT     0.417000        1.0080           0
+   10860 WT1  6671 TIP3 OH2  OT    -0.834000       15.9994           0
+   10861 WT1  6671 TIP3 H1   HT     0.417000        1.0080           0
+   10862 WT1  6671 TIP3 H2   HT     0.417000        1.0080           0
+   10863 WT1  6672 TIP3 OH2  OT    -0.834000       15.9994           0
+   10864 WT1  6672 TIP3 H1   HT     0.417000        1.0080           0
+   10865 WT1  6672 TIP3 H2   HT     0.417000        1.0080           0
+   10866 WT1  6679 TIP3 OH2  OT    -0.834000       15.9994           0
+   10867 WT1  6679 TIP3 H1   HT     0.417000        1.0080           0
+   10868 WT1  6679 TIP3 H2   HT     0.417000        1.0080           0
+   10869 WT1  6681 TIP3 OH2  OT    -0.834000       15.9994           0
+   10870 WT1  6681 TIP3 H1   HT     0.417000        1.0080           0
+   10871 WT1  6681 TIP3 H2   HT     0.417000        1.0080           0
+   10872 WT1  6683 TIP3 OH2  OT    -0.834000       15.9994           0
+   10873 WT1  6683 TIP3 H1   HT     0.417000        1.0080           0
+   10874 WT1  6683 TIP3 H2   HT     0.417000        1.0080           0
+   10875 WT1  6684 TIP3 OH2  OT    -0.834000       15.9994           0
+   10876 WT1  6684 TIP3 H1   HT     0.417000        1.0080           0
+   10877 WT1  6684 TIP3 H2   HT     0.417000        1.0080           0
+   10878 WT1  6693 TIP3 OH2  OT    -0.834000       15.9994           0
+   10879 WT1  6693 TIP3 H1   HT     0.417000        1.0080           0
+   10880 WT1  6693 TIP3 H2   HT     0.417000        1.0080           0
+   10881 WT1  6698 TIP3 OH2  OT    -0.834000       15.9994           0
+   10882 WT1  6698 TIP3 H1   HT     0.417000        1.0080           0
+   10883 WT1  6698 TIP3 H2   HT     0.417000        1.0080           0
+   10884 WT1  6703 TIP3 OH2  OT    -0.834000       15.9994           0
+   10885 WT1  6703 TIP3 H1   HT     0.417000        1.0080           0
+   10886 WT1  6703 TIP3 H2   HT     0.417000        1.0080           0
+   10887 WT1  6705 TIP3 OH2  OT    -0.834000       15.9994           0
+   10888 WT1  6705 TIP3 H1   HT     0.417000        1.0080           0
+   10889 WT1  6705 TIP3 H2   HT     0.417000        1.0080           0
+   10890 WT1  6707 TIP3 OH2  OT    -0.834000       15.9994           0
+   10891 WT1  6707 TIP3 H1   HT     0.417000        1.0080           0
+   10892 WT1  6707 TIP3 H2   HT     0.417000        1.0080           0
+   10893 WT1  6708 TIP3 OH2  OT    -0.834000       15.9994           0
+   10894 WT1  6708 TIP3 H1   HT     0.417000        1.0080           0
+   10895 WT1  6708 TIP3 H2   HT     0.417000        1.0080           0
+   10896 WT1  6717 TIP3 OH2  OT    -0.834000       15.9994           0
+   10897 WT1  6717 TIP3 H1   HT     0.417000        1.0080           0
+   10898 WT1  6717 TIP3 H2   HT     0.417000        1.0080           0
+   10899 WT1  6721 TIP3 OH2  OT    -0.834000       15.9994           0
+   10900 WT1  6721 TIP3 H1   HT     0.417000        1.0080           0
+   10901 WT1  6721 TIP3 H2   HT     0.417000        1.0080           0
+   10902 WT1  6722 TIP3 OH2  OT    -0.834000       15.9994           0
+   10903 WT1  6722 TIP3 H1   HT     0.417000        1.0080           0
+   10904 WT1  6722 TIP3 H2   HT     0.417000        1.0080           0
+   10905 WT1  6725 TIP3 OH2  OT    -0.834000       15.9994           0
+   10906 WT1  6725 TIP3 H1   HT     0.417000        1.0080           0
+   10907 WT1  6725 TIP3 H2   HT     0.417000        1.0080           0
+   10908 WT1  6726 TIP3 OH2  OT    -0.834000       15.9994           0
+   10909 WT1  6726 TIP3 H1   HT     0.417000        1.0080           0
+   10910 WT1  6726 TIP3 H2   HT     0.417000        1.0080           0
+   10911 WT1  6727 TIP3 OH2  OT    -0.834000       15.9994           0
+   10912 WT1  6727 TIP3 H1   HT     0.417000        1.0080           0
+   10913 WT1  6727 TIP3 H2   HT     0.417000        1.0080           0
+   10914 WT1  6729 TIP3 OH2  OT    -0.834000       15.9994           0
+   10915 WT1  6729 TIP3 H1   HT     0.417000        1.0080           0
+   10916 WT1  6729 TIP3 H2   HT     0.417000        1.0080           0
+   10917 WT1  6730 TIP3 OH2  OT    -0.834000       15.9994           0
+   10918 WT1  6730 TIP3 H1   HT     0.417000        1.0080           0
+   10919 WT1  6730 TIP3 H2   HT     0.417000        1.0080           0
+   10920 WT1  6735 TIP3 OH2  OT    -0.834000       15.9994           0
+   10921 WT1  6735 TIP3 H1   HT     0.417000        1.0080           0
+   10922 WT1  6735 TIP3 H2   HT     0.417000        1.0080           0
+   10923 WT1  6736 TIP3 OH2  OT    -0.834000       15.9994           0
+   10924 WT1  6736 TIP3 H1   HT     0.417000        1.0080           0
+   10925 WT1  6736 TIP3 H2   HT     0.417000        1.0080           0
+   10926 WT1  6743 TIP3 OH2  OT    -0.834000       15.9994           0
+   10927 WT1  6743 TIP3 H1   HT     0.417000        1.0080           0
+   10928 WT1  6743 TIP3 H2   HT     0.417000        1.0080           0
+   10929 WT1  6750 TIP3 OH2  OT    -0.834000       15.9994           0
+   10930 WT1  6750 TIP3 H1   HT     0.417000        1.0080           0
+   10931 WT1  6750 TIP3 H2   HT     0.417000        1.0080           0
+   10932 WT1  6751 TIP3 OH2  OT    -0.834000       15.9994           0
+   10933 WT1  6751 TIP3 H1   HT     0.417000        1.0080           0
+   10934 WT1  6751 TIP3 H2   HT     0.417000        1.0080           0
+   10935 WT1  6754 TIP3 OH2  OT    -0.834000       15.9994           0
+   10936 WT1  6754 TIP3 H1   HT     0.417000        1.0080           0
+   10937 WT1  6754 TIP3 H2   HT     0.417000        1.0080           0
+   10938 WT1  6758 TIP3 OH2  OT    -0.834000       15.9994           0
+   10939 WT1  6758 TIP3 H1   HT     0.417000        1.0080           0
+   10940 WT1  6758 TIP3 H2   HT     0.417000        1.0080           0
+   10941 WT1  6762 TIP3 OH2  OT    -0.834000       15.9994           0
+   10942 WT1  6762 TIP3 H1   HT     0.417000        1.0080           0
+   10943 WT1  6762 TIP3 H2   HT     0.417000        1.0080           0
+   10944 WT1  6763 TIP3 OH2  OT    -0.834000       15.9994           0
+   10945 WT1  6763 TIP3 H1   HT     0.417000        1.0080           0
+   10946 WT1  6763 TIP3 H2   HT     0.417000        1.0080           0
+   10947 WT1  6773 TIP3 OH2  OT    -0.834000       15.9994           0
+   10948 WT1  6773 TIP3 H1   HT     0.417000        1.0080           0
+   10949 WT1  6773 TIP3 H2   HT     0.417000        1.0080           0
+   10950 WT1  6774 TIP3 OH2  OT    -0.834000       15.9994           0
+   10951 WT1  6774 TIP3 H1   HT     0.417000        1.0080           0
+   10952 WT1  6774 TIP3 H2   HT     0.417000        1.0080           0
+   10953 WT1  6777 TIP3 OH2  OT    -0.834000       15.9994           0
+   10954 WT1  6777 TIP3 H1   HT     0.417000        1.0080           0
+   10955 WT1  6777 TIP3 H2   HT     0.417000        1.0080           0
+   10956 WT1  6788 TIP3 OH2  OT    -0.834000       15.9994           0
+   10957 WT1  6788 TIP3 H1   HT     0.417000        1.0080           0
+   10958 WT1  6788 TIP3 H2   HT     0.417000        1.0080           0
+   10959 WT1  6789 TIP3 OH2  OT    -0.834000       15.9994           0
+   10960 WT1  6789 TIP3 H1   HT     0.417000        1.0080           0
+   10961 WT1  6789 TIP3 H2   HT     0.417000        1.0080           0
+   10962 WT1  6791 TIP3 OH2  OT    -0.834000       15.9994           0
+   10963 WT1  6791 TIP3 H1   HT     0.417000        1.0080           0
+   10964 WT1  6791 TIP3 H2   HT     0.417000        1.0080           0
+   10965 WT1  6794 TIP3 OH2  OT    -0.834000       15.9994           0
+   10966 WT1  6794 TIP3 H1   HT     0.417000        1.0080           0
+   10967 WT1  6794 TIP3 H2   HT     0.417000        1.0080           0
+   10968 WT1  6795 TIP3 OH2  OT    -0.834000       15.9994           0
+   10969 WT1  6795 TIP3 H1   HT     0.417000        1.0080           0
+   10970 WT1  6795 TIP3 H2   HT     0.417000        1.0080           0
+   10971 WT1  6802 TIP3 OH2  OT    -0.834000       15.9994           0
+   10972 WT1  6802 TIP3 H1   HT     0.417000        1.0080           0
+   10973 WT1  6802 TIP3 H2   HT     0.417000        1.0080           0
+   10974 WT1  6803 TIP3 OH2  OT    -0.834000       15.9994           0
+   10975 WT1  6803 TIP3 H1   HT     0.417000        1.0080           0
+   10976 WT1  6803 TIP3 H2   HT     0.417000        1.0080           0
+   10977 WT1  6808 TIP3 OH2  OT    -0.834000       15.9994           0
+   10978 WT1  6808 TIP3 H1   HT     0.417000        1.0080           0
+   10979 WT1  6808 TIP3 H2   HT     0.417000        1.0080           0
+   10980 WT1  6811 TIP3 OH2  OT    -0.834000       15.9994           0
+   10981 WT1  6811 TIP3 H1   HT     0.417000        1.0080           0
+   10982 WT1  6811 TIP3 H2   HT     0.417000        1.0080           0
+   10983 WT1  6813 TIP3 OH2  OT    -0.834000       15.9994           0
+   10984 WT1  6813 TIP3 H1   HT     0.417000        1.0080           0
+   10985 WT1  6813 TIP3 H2   HT     0.417000        1.0080           0
+   10986 WT1  6815 TIP3 OH2  OT    -0.834000       15.9994           0
+   10987 WT1  6815 TIP3 H1   HT     0.417000        1.0080           0
+   10988 WT1  6815 TIP3 H2   HT     0.417000        1.0080           0
+   10989 WT1  6816 TIP3 OH2  OT    -0.834000       15.9994           0
+   10990 WT1  6816 TIP3 H1   HT     0.417000        1.0080           0
+   10991 WT1  6816 TIP3 H2   HT     0.417000        1.0080           0
+   10992 WT1  6817 TIP3 OH2  OT    -0.834000       15.9994           0
+   10993 WT1  6817 TIP3 H1   HT     0.417000        1.0080           0
+   10994 WT1  6817 TIP3 H2   HT     0.417000        1.0080           0
+   10995 WT1  6819 TIP3 OH2  OT    -0.834000       15.9994           0
+   10996 WT1  6819 TIP3 H1   HT     0.417000        1.0080           0
+   10997 WT1  6819 TIP3 H2   HT     0.417000        1.0080           0
+   10998 WT1  6820 TIP3 OH2  OT    -0.834000       15.9994           0
+   10999 WT1  6820 TIP3 H1   HT     0.417000        1.0080           0
+   11000 WT1  6820 TIP3 H2   HT     0.417000        1.0080           0
+   11001 WT1  6830 TIP3 OH2  OT    -0.834000       15.9994           0
+   11002 WT1  6830 TIP3 H1   HT     0.417000        1.0080           0
+   11003 WT1  6830 TIP3 H2   HT     0.417000        1.0080           0
+   11004 WT1  6832 TIP3 OH2  OT    -0.834000       15.9994           0
+   11005 WT1  6832 TIP3 H1   HT     0.417000        1.0080           0
+   11006 WT1  6832 TIP3 H2   HT     0.417000        1.0080           0
+   11007 WT1  6834 TIP3 OH2  OT    -0.834000       15.9994           0
+   11008 WT1  6834 TIP3 H1   HT     0.417000        1.0080           0
+   11009 WT1  6834 TIP3 H2   HT     0.417000        1.0080           0
+   11010 WT1  6835 TIP3 OH2  OT    -0.834000       15.9994           0
+   11011 WT1  6835 TIP3 H1   HT     0.417000        1.0080           0
+   11012 WT1  6835 TIP3 H2   HT     0.417000        1.0080           0
+   11013 WT1  6837 TIP3 OH2  OT    -0.834000       15.9994           0
+   11014 WT1  6837 TIP3 H1   HT     0.417000        1.0080           0
+   11015 WT1  6837 TIP3 H2   HT     0.417000        1.0080           0
+   11016 WT1  6846 TIP3 OH2  OT    -0.834000       15.9994           0
+   11017 WT1  6846 TIP3 H1   HT     0.417000        1.0080           0
+   11018 WT1  6846 TIP3 H2   HT     0.417000        1.0080           0
+   11019 WT1  6848 TIP3 OH2  OT    -0.834000       15.9994           0
+   11020 WT1  6848 TIP3 H1   HT     0.417000        1.0080           0
+   11021 WT1  6848 TIP3 H2   HT     0.417000        1.0080           0
+   11022 WT1  6851 TIP3 OH2  OT    -0.834000       15.9994           0
+   11023 WT1  6851 TIP3 H1   HT     0.417000        1.0080           0
+   11024 WT1  6851 TIP3 H2   HT     0.417000        1.0080           0
+   11025 WT1  6852 TIP3 OH2  OT    -0.834000       15.9994           0
+   11026 WT1  6852 TIP3 H1   HT     0.417000        1.0080           0
+   11027 WT1  6852 TIP3 H2   HT     0.417000        1.0080           0
+   11028 WT1  6854 TIP3 OH2  OT    -0.834000       15.9994           0
+   11029 WT1  6854 TIP3 H1   HT     0.417000        1.0080           0
+   11030 WT1  6854 TIP3 H2   HT     0.417000        1.0080           0
+   11031 WT1  6855 TIP3 OH2  OT    -0.834000       15.9994           0
+   11032 WT1  6855 TIP3 H1   HT     0.417000        1.0080           0
+   11033 WT1  6855 TIP3 H2   HT     0.417000        1.0080           0
+   11034 WT1  6859 TIP3 OH2  OT    -0.834000       15.9994           0
+   11035 WT1  6859 TIP3 H1   HT     0.417000        1.0080           0
+   11036 WT1  6859 TIP3 H2   HT     0.417000        1.0080           0
+   11037 WT1  6867 TIP3 OH2  OT    -0.834000       15.9994           0
+   11038 WT1  6867 TIP3 H1   HT     0.417000        1.0080           0
+   11039 WT1  6867 TIP3 H2   HT     0.417000        1.0080           0
+   11040 WT1  6877 TIP3 OH2  OT    -0.834000       15.9994           0
+   11041 WT1  6877 TIP3 H1   HT     0.417000        1.0080           0
+   11042 WT1  6877 TIP3 H2   HT     0.417000        1.0080           0
+   11043 WT1  6882 TIP3 OH2  OT    -0.834000       15.9994           0
+   11044 WT1  6882 TIP3 H1   HT     0.417000        1.0080           0
+   11045 WT1  6882 TIP3 H2   HT     0.417000        1.0080           0
+   11046 WT1  6887 TIP3 OH2  OT    -0.834000       15.9994           0
+   11047 WT1  6887 TIP3 H1   HT     0.417000        1.0080           0
+   11048 WT1  6887 TIP3 H2   HT     0.417000        1.0080           0
+   11049 WT1  6889 TIP3 OH2  OT    -0.834000       15.9994           0
+   11050 WT1  6889 TIP3 H1   HT     0.417000        1.0080           0
+   11051 WT1  6889 TIP3 H2   HT     0.417000        1.0080           0
+   11052 WT1  6894 TIP3 OH2  OT    -0.834000       15.9994           0
+   11053 WT1  6894 TIP3 H1   HT     0.417000        1.0080           0
+   11054 WT1  6894 TIP3 H2   HT     0.417000        1.0080           0
+   11055 WT1  6897 TIP3 OH2  OT    -0.834000       15.9994           0
+   11056 WT1  6897 TIP3 H1   HT     0.417000        1.0080           0
+   11057 WT1  6897 TIP3 H2   HT     0.417000        1.0080           0
+   11058 WT1  6901 TIP3 OH2  OT    -0.834000       15.9994           0
+   11059 WT1  6901 TIP3 H1   HT     0.417000        1.0080           0
+   11060 WT1  6901 TIP3 H2   HT     0.417000        1.0080           0
+   11061 WT1  6902 TIP3 OH2  OT    -0.834000       15.9994           0
+   11062 WT1  6902 TIP3 H1   HT     0.417000        1.0080           0
+   11063 WT1  6902 TIP3 H2   HT     0.417000        1.0080           0
+   11064 WT1  6917 TIP3 OH2  OT    -0.834000       15.9994           0
+   11065 WT1  6917 TIP3 H1   HT     0.417000        1.0080           0
+   11066 WT1  6917 TIP3 H2   HT     0.417000        1.0080           0
+   11067 WT1  6918 TIP3 OH2  OT    -0.834000       15.9994           0
+   11068 WT1  6918 TIP3 H1   HT     0.417000        1.0080           0
+   11069 WT1  6918 TIP3 H2   HT     0.417000        1.0080           0
+   11070 WT1  6928 TIP3 OH2  OT    -0.834000       15.9994           0
+   11071 WT1  6928 TIP3 H1   HT     0.417000        1.0080           0
+   11072 WT1  6928 TIP3 H2   HT     0.417000        1.0080           0
+   11073 WT1  6930 TIP3 OH2  OT    -0.834000       15.9994           0
+   11074 WT1  6930 TIP3 H1   HT     0.417000        1.0080           0
+   11075 WT1  6930 TIP3 H2   HT     0.417000        1.0080           0
+   11076 WT1  6939 TIP3 OH2  OT    -0.834000       15.9994           0
+   11077 WT1  6939 TIP3 H1   HT     0.417000        1.0080           0
+   11078 WT1  6939 TIP3 H2   HT     0.417000        1.0080           0
+   11079 WT1  6942 TIP3 OH2  OT    -0.834000       15.9994           0
+   11080 WT1  6942 TIP3 H1   HT     0.417000        1.0080           0
+   11081 WT1  6942 TIP3 H2   HT     0.417000        1.0080           0
+   11082 WT1  6952 TIP3 OH2  OT    -0.834000       15.9994           0
+   11083 WT1  6952 TIP3 H1   HT     0.417000        1.0080           0
+   11084 WT1  6952 TIP3 H2   HT     0.417000        1.0080           0
+   11085 WT1  6954 TIP3 OH2  OT    -0.834000       15.9994           0
+   11086 WT1  6954 TIP3 H1   HT     0.417000        1.0080           0
+   11087 WT1  6954 TIP3 H2   HT     0.417000        1.0080           0
+   11088 WT1  6956 TIP3 OH2  OT    -0.834000       15.9994           0
+   11089 WT1  6956 TIP3 H1   HT     0.417000        1.0080           0
+   11090 WT1  6956 TIP3 H2   HT     0.417000        1.0080           0
+   11091 WT1  6957 TIP3 OH2  OT    -0.834000       15.9994           0
+   11092 WT1  6957 TIP3 H1   HT     0.417000        1.0080           0
+   11093 WT1  6957 TIP3 H2   HT     0.417000        1.0080           0
+   11094 WT1  6960 TIP3 OH2  OT    -0.834000       15.9994           0
+   11095 WT1  6960 TIP3 H1   HT     0.417000        1.0080           0
+   11096 WT1  6960 TIP3 H2   HT     0.417000        1.0080           0
+   11097 WT1  6961 TIP3 OH2  OT    -0.834000       15.9994           0
+   11098 WT1  6961 TIP3 H1   HT     0.417000        1.0080           0
+   11099 WT1  6961 TIP3 H2   HT     0.417000        1.0080           0
+   11100 WT1  6962 TIP3 OH2  OT    -0.834000       15.9994           0
+   11101 WT1  6962 TIP3 H1   HT     0.417000        1.0080           0
+   11102 WT1  6962 TIP3 H2   HT     0.417000        1.0080           0
+   11103 WT1  6968 TIP3 OH2  OT    -0.834000       15.9994           0
+   11104 WT1  6968 TIP3 H1   HT     0.417000        1.0080           0
+   11105 WT1  6968 TIP3 H2   HT     0.417000        1.0080           0
+   11106 WT1  6975 TIP3 OH2  OT    -0.834000       15.9994           0
+   11107 WT1  6975 TIP3 H1   HT     0.417000        1.0080           0
+   11108 WT1  6975 TIP3 H2   HT     0.417000        1.0080           0
+   11109 WT1  6979 TIP3 OH2  OT    -0.834000       15.9994           0
+   11110 WT1  6979 TIP3 H1   HT     0.417000        1.0080           0
+   11111 WT1  6979 TIP3 H2   HT     0.417000        1.0080           0
+   11112 WT1  6980 TIP3 OH2  OT    -0.834000       15.9994           0
+   11113 WT1  6980 TIP3 H1   HT     0.417000        1.0080           0
+   11114 WT1  6980 TIP3 H2   HT     0.417000        1.0080           0
+   11115 WT1  6984 TIP3 OH2  OT    -0.834000       15.9994           0
+   11116 WT1  6984 TIP3 H1   HT     0.417000        1.0080           0
+   11117 WT1  6984 TIP3 H2   HT     0.417000        1.0080           0
+   11118 WT1  6986 TIP3 OH2  OT    -0.834000       15.9994           0
+   11119 WT1  6986 TIP3 H1   HT     0.417000        1.0080           0
+   11120 WT1  6986 TIP3 H2   HT     0.417000        1.0080           0
+   11121 WT1  6991 TIP3 OH2  OT    -0.834000       15.9994           0
+   11122 WT1  6991 TIP3 H1   HT     0.417000        1.0080           0
+   11123 WT1  6991 TIP3 H2   HT     0.417000        1.0080           0
+   11124 WT1  6995 TIP3 OH2  OT    -0.834000       15.9994           0
+   11125 WT1  6995 TIP3 H1   HT     0.417000        1.0080           0
+   11126 WT1  6995 TIP3 H2   HT     0.417000        1.0080           0
+   11127 WT1  7000 TIP3 OH2  OT    -0.834000       15.9994           0
+   11128 WT1  7000 TIP3 H1   HT     0.417000        1.0080           0
+   11129 WT1  7000 TIP3 H2   HT     0.417000        1.0080           0
+   11130 WT1  7014 TIP3 OH2  OT    -0.834000       15.9994           0
+   11131 WT1  7014 TIP3 H1   HT     0.417000        1.0080           0
+   11132 WT1  7014 TIP3 H2   HT     0.417000        1.0080           0
+   11133 WT1  7015 TIP3 OH2  OT    -0.834000       15.9994           0
+   11134 WT1  7015 TIP3 H1   HT     0.417000        1.0080           0
+   11135 WT1  7015 TIP3 H2   HT     0.417000        1.0080           0
+   11136 WT1  7017 TIP3 OH2  OT    -0.834000       15.9994           0
+   11137 WT1  7017 TIP3 H1   HT     0.417000        1.0080           0
+   11138 WT1  7017 TIP3 H2   HT     0.417000        1.0080           0
+   11139 WT1  7018 TIP3 OH2  OT    -0.834000       15.9994           0
+   11140 WT1  7018 TIP3 H1   HT     0.417000        1.0080           0
+   11141 WT1  7018 TIP3 H2   HT     0.417000        1.0080           0
+   11142 WT1  7019 TIP3 OH2  OT    -0.834000       15.9994           0
+   11143 WT1  7019 TIP3 H1   HT     0.417000        1.0080           0
+   11144 WT1  7019 TIP3 H2   HT     0.417000        1.0080           0
+   11145 WT1  7021 TIP3 OH2  OT    -0.834000       15.9994           0
+   11146 WT1  7021 TIP3 H1   HT     0.417000        1.0080           0
+   11147 WT1  7021 TIP3 H2   HT     0.417000        1.0080           0
+   11148 WT1  7022 TIP3 OH2  OT    -0.834000       15.9994           0
+   11149 WT1  7022 TIP3 H1   HT     0.417000        1.0080           0
+   11150 WT1  7022 TIP3 H2   HT     0.417000        1.0080           0
+   11151 WT1  7024 TIP3 OH2  OT    -0.834000       15.9994           0
+   11152 WT1  7024 TIP3 H1   HT     0.417000        1.0080           0
+   11153 WT1  7024 TIP3 H2   HT     0.417000        1.0080           0
+   11154 WT1  7027 TIP3 OH2  OT    -0.834000       15.9994           0
+   11155 WT1  7027 TIP3 H1   HT     0.417000        1.0080           0
+   11156 WT1  7027 TIP3 H2   HT     0.417000        1.0080           0
+   11157 WT1  7041 TIP3 OH2  OT    -0.834000       15.9994           0
+   11158 WT1  7041 TIP3 H1   HT     0.417000        1.0080           0
+   11159 WT1  7041 TIP3 H2   HT     0.417000        1.0080           0
+   11160 WT1  7044 TIP3 OH2  OT    -0.834000       15.9994           0
+   11161 WT1  7044 TIP3 H1   HT     0.417000        1.0080           0
+   11162 WT1  7044 TIP3 H2   HT     0.417000        1.0080           0
+   11163 WT1  7045 TIP3 OH2  OT    -0.834000       15.9994           0
+   11164 WT1  7045 TIP3 H1   HT     0.417000        1.0080           0
+   11165 WT1  7045 TIP3 H2   HT     0.417000        1.0080           0
+   11166 WT1  7046 TIP3 OH2  OT    -0.834000       15.9994           0
+   11167 WT1  7046 TIP3 H1   HT     0.417000        1.0080           0
+   11168 WT1  7046 TIP3 H2   HT     0.417000        1.0080           0
+   11169 WT1  7052 TIP3 OH2  OT    -0.834000       15.9994           0
+   11170 WT1  7052 TIP3 H1   HT     0.417000        1.0080           0
+   11171 WT1  7052 TIP3 H2   HT     0.417000        1.0080           0
+   11172 WT1  7058 TIP3 OH2  OT    -0.834000       15.9994           0
+   11173 WT1  7058 TIP3 H1   HT     0.417000        1.0080           0
+   11174 WT1  7058 TIP3 H2   HT     0.417000        1.0080           0
+   11175 WT1  7061 TIP3 OH2  OT    -0.834000       15.9994           0
+   11176 WT1  7061 TIP3 H1   HT     0.417000        1.0080           0
+   11177 WT1  7061 TIP3 H2   HT     0.417000        1.0080           0
+   11178 WT1  7062 TIP3 OH2  OT    -0.834000       15.9994           0
+   11179 WT1  7062 TIP3 H1   HT     0.417000        1.0080           0
+   11180 WT1  7062 TIP3 H2   HT     0.417000        1.0080           0
+   11181 WT1  7067 TIP3 OH2  OT    -0.834000       15.9994           0
+   11182 WT1  7067 TIP3 H1   HT     0.417000        1.0080           0
+   11183 WT1  7067 TIP3 H2   HT     0.417000        1.0080           0
+   11184 WT1  7068 TIP3 OH2  OT    -0.834000       15.9994           0
+   11185 WT1  7068 TIP3 H1   HT     0.417000        1.0080           0
+   11186 WT1  7068 TIP3 H2   HT     0.417000        1.0080           0
+   11187 WT1  7078 TIP3 OH2  OT    -0.834000       15.9994           0
+   11188 WT1  7078 TIP3 H1   HT     0.417000        1.0080           0
+   11189 WT1  7078 TIP3 H2   HT     0.417000        1.0080           0
+   11190 WT1  7088 TIP3 OH2  OT    -0.834000       15.9994           0
+   11191 WT1  7088 TIP3 H1   HT     0.417000        1.0080           0
+   11192 WT1  7088 TIP3 H2   HT     0.417000        1.0080           0
+   11193 WT1  7099 TIP3 OH2  OT    -0.834000       15.9994           0
+   11194 WT1  7099 TIP3 H1   HT     0.417000        1.0080           0
+   11195 WT1  7099 TIP3 H2   HT     0.417000        1.0080           0
+   11196 WT1  7105 TIP3 OH2  OT    -0.834000       15.9994           0
+   11197 WT1  7105 TIP3 H1   HT     0.417000        1.0080           0
+   11198 WT1  7105 TIP3 H2   HT     0.417000        1.0080           0
+   11199 WT1  7109 TIP3 OH2  OT    -0.834000       15.9994           0
+   11200 WT1  7109 TIP3 H1   HT     0.417000        1.0080           0
+   11201 WT1  7109 TIP3 H2   HT     0.417000        1.0080           0
+   11202 WT1  7121 TIP3 OH2  OT    -0.834000       15.9994           0
+   11203 WT1  7121 TIP3 H1   HT     0.417000        1.0080           0
+   11204 WT1  7121 TIP3 H2   HT     0.417000        1.0080           0
+   11205 WT1  7122 TIP3 OH2  OT    -0.834000       15.9994           0
+   11206 WT1  7122 TIP3 H1   HT     0.417000        1.0080           0
+   11207 WT1  7122 TIP3 H2   HT     0.417000        1.0080           0
+   11208 WT1  7123 TIP3 OH2  OT    -0.834000       15.9994           0
+   11209 WT1  7123 TIP3 H1   HT     0.417000        1.0080           0
+   11210 WT1  7123 TIP3 H2   HT     0.417000        1.0080           0
+   11211 WT1  7125 TIP3 OH2  OT    -0.834000       15.9994           0
+   11212 WT1  7125 TIP3 H1   HT     0.417000        1.0080           0
+   11213 WT1  7125 TIP3 H2   HT     0.417000        1.0080           0
+   11214 WT1  7126 TIP3 OH2  OT    -0.834000       15.9994           0
+   11215 WT1  7126 TIP3 H1   HT     0.417000        1.0080           0
+   11216 WT1  7126 TIP3 H2   HT     0.417000        1.0080           0
+   11217 WT1  7130 TIP3 OH2  OT    -0.834000       15.9994           0
+   11218 WT1  7130 TIP3 H1   HT     0.417000        1.0080           0
+   11219 WT1  7130 TIP3 H2   HT     0.417000        1.0080           0
+   11220 WT1  7132 TIP3 OH2  OT    -0.834000       15.9994           0
+   11221 WT1  7132 TIP3 H1   HT     0.417000        1.0080           0
+   11222 WT1  7132 TIP3 H2   HT     0.417000        1.0080           0
+   11223 WT1  7133 TIP3 OH2  OT    -0.834000       15.9994           0
+   11224 WT1  7133 TIP3 H1   HT     0.417000        1.0080           0
+   11225 WT1  7133 TIP3 H2   HT     0.417000        1.0080           0
+   11226 WT1  7145 TIP3 OH2  OT    -0.834000       15.9994           0
+   11227 WT1  7145 TIP3 H1   HT     0.417000        1.0080           0
+   11228 WT1  7145 TIP3 H2   HT     0.417000        1.0080           0
+   11229 WT1  7147 TIP3 OH2  OT    -0.834000       15.9994           0
+   11230 WT1  7147 TIP3 H1   HT     0.417000        1.0080           0
+   11231 WT1  7147 TIP3 H2   HT     0.417000        1.0080           0
+   11232 WT1  7166 TIP3 OH2  OT    -0.834000       15.9994           0
+   11233 WT1  7166 TIP3 H1   HT     0.417000        1.0080           0
+   11234 WT1  7166 TIP3 H2   HT     0.417000        1.0080           0
+   11235 WT1  7168 TIP3 OH2  OT    -0.834000       15.9994           0
+   11236 WT1  7168 TIP3 H1   HT     0.417000        1.0080           0
+   11237 WT1  7168 TIP3 H2   HT     0.417000        1.0080           0
+   11238 WT1  7170 TIP3 OH2  OT    -0.834000       15.9994           0
+   11239 WT1  7170 TIP3 H1   HT     0.417000        1.0080           0
+   11240 WT1  7170 TIP3 H2   HT     0.417000        1.0080           0
+   11241 WT1  7171 TIP3 OH2  OT    -0.834000       15.9994           0
+   11242 WT1  7171 TIP3 H1   HT     0.417000        1.0080           0
+   11243 WT1  7171 TIP3 H2   HT     0.417000        1.0080           0
+   11244 WT1  7174 TIP3 OH2  OT    -0.834000       15.9994           0
+   11245 WT1  7174 TIP3 H1   HT     0.417000        1.0080           0
+   11246 WT1  7174 TIP3 H2   HT     0.417000        1.0080           0
+   11247 WT1  7176 TIP3 OH2  OT    -0.834000       15.9994           0
+   11248 WT1  7176 TIP3 H1   HT     0.417000        1.0080           0
+   11249 WT1  7176 TIP3 H2   HT     0.417000        1.0080           0
+   11250 WT1  7182 TIP3 OH2  OT    -0.834000       15.9994           0
+   11251 WT1  7182 TIP3 H1   HT     0.417000        1.0080           0
+   11252 WT1  7182 TIP3 H2   HT     0.417000        1.0080           0
+   11253 WT1  7185 TIP3 OH2  OT    -0.834000       15.9994           0
+   11254 WT1  7185 TIP3 H1   HT     0.417000        1.0080           0
+   11255 WT1  7185 TIP3 H2   HT     0.417000        1.0080           0
+   11256 WT1  7192 TIP3 OH2  OT    -0.834000       15.9994           0
+   11257 WT1  7192 TIP3 H1   HT     0.417000        1.0080           0
+   11258 WT1  7192 TIP3 H2   HT     0.417000        1.0080           0
+   11259 WT1  7193 TIP3 OH2  OT    -0.834000       15.9994           0
+   11260 WT1  7193 TIP3 H1   HT     0.417000        1.0080           0
+   11261 WT1  7193 TIP3 H2   HT     0.417000        1.0080           0
+   11262 WT1  7196 TIP3 OH2  OT    -0.834000       15.9994           0
+   11263 WT1  7196 TIP3 H1   HT     0.417000        1.0080           0
+   11264 WT1  7196 TIP3 H2   HT     0.417000        1.0080           0
+   11265 WT1  7198 TIP3 OH2  OT    -0.834000       15.9994           0
+   11266 WT1  7198 TIP3 H1   HT     0.417000        1.0080           0
+   11267 WT1  7198 TIP3 H2   HT     0.417000        1.0080           0
+   11268 WT1  7203 TIP3 OH2  OT    -0.834000       15.9994           0
+   11269 WT1  7203 TIP3 H1   HT     0.417000        1.0080           0
+   11270 WT1  7203 TIP3 H2   HT     0.417000        1.0080           0
+   11271 WT1  7210 TIP3 OH2  OT    -0.834000       15.9994           0
+   11272 WT1  7210 TIP3 H1   HT     0.417000        1.0080           0
+   11273 WT1  7210 TIP3 H2   HT     0.417000        1.0080           0
+   11274 WT1  7215 TIP3 OH2  OT    -0.834000       15.9994           0
+   11275 WT1  7215 TIP3 H1   HT     0.417000        1.0080           0
+   11276 WT1  7215 TIP3 H2   HT     0.417000        1.0080           0
+   11277 WT1  7216 TIP3 OH2  OT    -0.834000       15.9994           0
+   11278 WT1  7216 TIP3 H1   HT     0.417000        1.0080           0
+   11279 WT1  7216 TIP3 H2   HT     0.417000        1.0080           0
+   11280 WT1  7218 TIP3 OH2  OT    -0.834000       15.9994           0
+   11281 WT1  7218 TIP3 H1   HT     0.417000        1.0080           0
+   11282 WT1  7218 TIP3 H2   HT     0.417000        1.0080           0
+   11283 WT1  7222 TIP3 OH2  OT    -0.834000       15.9994           0
+   11284 WT1  7222 TIP3 H1   HT     0.417000        1.0080           0
+   11285 WT1  7222 TIP3 H2   HT     0.417000        1.0080           0
+   11286 WT1  7231 TIP3 OH2  OT    -0.834000       15.9994           0
+   11287 WT1  7231 TIP3 H1   HT     0.417000        1.0080           0
+   11288 WT1  7231 TIP3 H2   HT     0.417000        1.0080           0
+   11289 WT1  7253 TIP3 OH2  OT    -0.834000       15.9994           0
+   11290 WT1  7253 TIP3 H1   HT     0.417000        1.0080           0
+   11291 WT1  7253 TIP3 H2   HT     0.417000        1.0080           0
+   11292 WT1  7257 TIP3 OH2  OT    -0.834000       15.9994           0
+   11293 WT1  7257 TIP3 H1   HT     0.417000        1.0080           0
+   11294 WT1  7257 TIP3 H2   HT     0.417000        1.0080           0
+   11295 WT1  7262 TIP3 OH2  OT    -0.834000       15.9994           0
+   11296 WT1  7262 TIP3 H1   HT     0.417000        1.0080           0
+   11297 WT1  7262 TIP3 H2   HT     0.417000        1.0080           0
+   11298 WT1  7271 TIP3 OH2  OT    -0.834000       15.9994           0
+   11299 WT1  7271 TIP3 H1   HT     0.417000        1.0080           0
+   11300 WT1  7271 TIP3 H2   HT     0.417000        1.0080           0
+   11301 WT1  7274 TIP3 OH2  OT    -0.834000       15.9994           0
+   11302 WT1  7274 TIP3 H1   HT     0.417000        1.0080           0
+   11303 WT1  7274 TIP3 H2   HT     0.417000        1.0080           0
+   11304 WT1  7295 TIP3 OH2  OT    -0.834000       15.9994           0
+   11305 WT1  7295 TIP3 H1   HT     0.417000        1.0080           0
+   11306 WT1  7295 TIP3 H2   HT     0.417000        1.0080           0
+   11307 WT1  7296 TIP3 OH2  OT    -0.834000       15.9994           0
+   11308 WT1  7296 TIP3 H1   HT     0.417000        1.0080           0
+   11309 WT1  7296 TIP3 H2   HT     0.417000        1.0080           0
+   11310 WT1  7305 TIP3 OH2  OT    -0.834000       15.9994           0
+   11311 WT1  7305 TIP3 H1   HT     0.417000        1.0080           0
+   11312 WT1  7305 TIP3 H2   HT     0.417000        1.0080           0
+   11313 WT1  7312 TIP3 OH2  OT    -0.834000       15.9994           0
+   11314 WT1  7312 TIP3 H1   HT     0.417000        1.0080           0
+   11315 WT1  7312 TIP3 H2   HT     0.417000        1.0080           0
+   11316 WT1  7314 TIP3 OH2  OT    -0.834000       15.9994           0
+   11317 WT1  7314 TIP3 H1   HT     0.417000        1.0080           0
+   11318 WT1  7314 TIP3 H2   HT     0.417000        1.0080           0
+   11319 WT1  7316 TIP3 OH2  OT    -0.834000       15.9994           0
+   11320 WT1  7316 TIP3 H1   HT     0.417000        1.0080           0
+   11321 WT1  7316 TIP3 H2   HT     0.417000        1.0080           0
+   11322 WT1  7321 TIP3 OH2  OT    -0.834000       15.9994           0
+   11323 WT1  7321 TIP3 H1   HT     0.417000        1.0080           0
+   11324 WT1  7321 TIP3 H2   HT     0.417000        1.0080           0
+   11325 WT1  7331 TIP3 OH2  OT    -0.834000       15.9994           0
+   11326 WT1  7331 TIP3 H1   HT     0.417000        1.0080           0
+   11327 WT1  7331 TIP3 H2   HT     0.417000        1.0080           0
+   11328 WT1  7335 TIP3 OH2  OT    -0.834000       15.9994           0
+   11329 WT1  7335 TIP3 H1   HT     0.417000        1.0080           0
+   11330 WT1  7335 TIP3 H2   HT     0.417000        1.0080           0
+   11331 WT1  7351 TIP3 OH2  OT    -0.834000       15.9994           0
+   11332 WT1  7351 TIP3 H1   HT     0.417000        1.0080           0
+   11333 WT1  7351 TIP3 H2   HT     0.417000        1.0080           0
+   11334 WT1  7352 TIP3 OH2  OT    -0.834000       15.9994           0
+   11335 WT1  7352 TIP3 H1   HT     0.417000        1.0080           0
+   11336 WT1  7352 TIP3 H2   HT     0.417000        1.0080           0
+   11337 WT1  7355 TIP3 OH2  OT    -0.834000       15.9994           0
+   11338 WT1  7355 TIP3 H1   HT     0.417000        1.0080           0
+   11339 WT1  7355 TIP3 H2   HT     0.417000        1.0080           0
+   11340 WT1  7374 TIP3 OH2  OT    -0.834000       15.9994           0
+   11341 WT1  7374 TIP3 H1   HT     0.417000        1.0080           0
+   11342 WT1  7374 TIP3 H2   HT     0.417000        1.0080           0
+   11343 WT1  7384 TIP3 OH2  OT    -0.834000       15.9994           0
+   11344 WT1  7384 TIP3 H1   HT     0.417000        1.0080           0
+   11345 WT1  7384 TIP3 H2   HT     0.417000        1.0080           0
+   11346 WT1  7386 TIP3 OH2  OT    -0.834000       15.9994           0
+   11347 WT1  7386 TIP3 H1   HT     0.417000        1.0080           0
+   11348 WT1  7386 TIP3 H2   HT     0.417000        1.0080           0
+   11349 WT1  7395 TIP3 OH2  OT    -0.834000       15.9994           0
+   11350 WT1  7395 TIP3 H1   HT     0.417000        1.0080           0
+   11351 WT1  7395 TIP3 H2   HT     0.417000        1.0080           0
+   11352 WT1  7396 TIP3 OH2  OT    -0.834000       15.9994           0
+   11353 WT1  7396 TIP3 H1   HT     0.417000        1.0080           0
+   11354 WT1  7396 TIP3 H2   HT     0.417000        1.0080           0
+   11355 WT1  7397 TIP3 OH2  OT    -0.834000       15.9994           0
+   11356 WT1  7397 TIP3 H1   HT     0.417000        1.0080           0
+   11357 WT1  7397 TIP3 H2   HT     0.417000        1.0080           0
+   11358 WT1  7398 TIP3 OH2  OT    -0.834000       15.9994           0
+   11359 WT1  7398 TIP3 H1   HT     0.417000        1.0080           0
+   11360 WT1  7398 TIP3 H2   HT     0.417000        1.0080           0
+   11361 WT1  7400 TIP3 OH2  OT    -0.834000       15.9994           0
+   11362 WT1  7400 TIP3 H1   HT     0.417000        1.0080           0
+   11363 WT1  7400 TIP3 H2   HT     0.417000        1.0080           0
+   11364 WT1  7402 TIP3 OH2  OT    -0.834000       15.9994           0
+   11365 WT1  7402 TIP3 H1   HT     0.417000        1.0080           0
+   11366 WT1  7402 TIP3 H2   HT     0.417000        1.0080           0
+   11367 WT1  7405 TIP3 OH2  OT    -0.834000       15.9994           0
+   11368 WT1  7405 TIP3 H1   HT     0.417000        1.0080           0
+   11369 WT1  7405 TIP3 H2   HT     0.417000        1.0080           0
+   11370 WT1  7420 TIP3 OH2  OT    -0.834000       15.9994           0
+   11371 WT1  7420 TIP3 H1   HT     0.417000        1.0080           0
+   11372 WT1  7420 TIP3 H2   HT     0.417000        1.0080           0
+   11373 WT1  7425 TIP3 OH2  OT    -0.834000       15.9994           0
+   11374 WT1  7425 TIP3 H1   HT     0.417000        1.0080           0
+   11375 WT1  7425 TIP3 H2   HT     0.417000        1.0080           0
+   11376 WT1  7437 TIP3 OH2  OT    -0.834000       15.9994           0
+   11377 WT1  7437 TIP3 H1   HT     0.417000        1.0080           0
+   11378 WT1  7437 TIP3 H2   HT     0.417000        1.0080           0
+   11379 WT1  7438 TIP3 OH2  OT    -0.834000       15.9994           0
+   11380 WT1  7438 TIP3 H1   HT     0.417000        1.0080           0
+   11381 WT1  7438 TIP3 H2   HT     0.417000        1.0080           0
+   11382 WT1  7444 TIP3 OH2  OT    -0.834000       15.9994           0
+   11383 WT1  7444 TIP3 H1   HT     0.417000        1.0080           0
+   11384 WT1  7444 TIP3 H2   HT     0.417000        1.0080           0
+   11385 WT1  7446 TIP3 OH2  OT    -0.834000       15.9994           0
+   11386 WT1  7446 TIP3 H1   HT     0.417000        1.0080           0
+   11387 WT1  7446 TIP3 H2   HT     0.417000        1.0080           0
+   11388 WT1  7449 TIP3 OH2  OT    -0.834000       15.9994           0
+   11389 WT1  7449 TIP3 H1   HT     0.417000        1.0080           0
+   11390 WT1  7449 TIP3 H2   HT     0.417000        1.0080           0
+   11391 WT1  7479 TIP3 OH2  OT    -0.834000       15.9994           0
+   11392 WT1  7479 TIP3 H1   HT     0.417000        1.0080           0
+   11393 WT1  7479 TIP3 H2   HT     0.417000        1.0080           0
+   11394 WT1  7481 TIP3 OH2  OT    -0.834000       15.9994           0
+   11395 WT1  7481 TIP3 H1   HT     0.417000        1.0080           0
+   11396 WT1  7481 TIP3 H2   HT     0.417000        1.0080           0
+   11397 WT1  7488 TIP3 OH2  OT    -0.834000       15.9994           0
+   11398 WT1  7488 TIP3 H1   HT     0.417000        1.0080           0
+   11399 WT1  7488 TIP3 H2   HT     0.417000        1.0080           0
+   11400 WT1  7501 TIP3 OH2  OT    -0.834000       15.9994           0
+   11401 WT1  7501 TIP3 H1   HT     0.417000        1.0080           0
+   11402 WT1  7501 TIP3 H2   HT     0.417000        1.0080           0
+   11403 WT1  7510 TIP3 OH2  OT    -0.834000       15.9994           0
+   11404 WT1  7510 TIP3 H1   HT     0.417000        1.0080           0
+   11405 WT1  7510 TIP3 H2   HT     0.417000        1.0080           0
+   11406 WT1  7525 TIP3 OH2  OT    -0.834000       15.9994           0
+   11407 WT1  7525 TIP3 H1   HT     0.417000        1.0080           0
+   11408 WT1  7525 TIP3 H2   HT     0.417000        1.0080           0
+   11409 WT1  7532 TIP3 OH2  OT    -0.834000       15.9994           0
+   11410 WT1  7532 TIP3 H1   HT     0.417000        1.0080           0
+   11411 WT1  7532 TIP3 H2   HT     0.417000        1.0080           0
+   11412 WT1  7543 TIP3 OH2  OT    -0.834000       15.9994           0
+   11413 WT1  7543 TIP3 H1   HT     0.417000        1.0080           0
+   11414 WT1  7543 TIP3 H2   HT     0.417000        1.0080           0
+   11415 WT1  7546 TIP3 OH2  OT    -0.834000       15.9994           0
+   11416 WT1  7546 TIP3 H1   HT     0.417000        1.0080           0
+   11417 WT1  7546 TIP3 H2   HT     0.417000        1.0080           0
+   11418 WT1  7557 TIP3 OH2  OT    -0.834000       15.9994           0
+   11419 WT1  7557 TIP3 H1   HT     0.417000        1.0080           0
+   11420 WT1  7557 TIP3 H2   HT     0.417000        1.0080           0
+   11421 WT1  7563 TIP3 OH2  OT    -0.834000       15.9994           0
+   11422 WT1  7563 TIP3 H1   HT     0.417000        1.0080           0
+   11423 WT1  7563 TIP3 H2   HT     0.417000        1.0080           0
+   11424 WT1  7567 TIP3 OH2  OT    -0.834000       15.9994           0
+   11425 WT1  7567 TIP3 H1   HT     0.417000        1.0080           0
+   11426 WT1  7567 TIP3 H2   HT     0.417000        1.0080           0
+   11427 WT1  7568 TIP3 OH2  OT    -0.834000       15.9994           0
+   11428 WT1  7568 TIP3 H1   HT     0.417000        1.0080           0
+   11429 WT1  7568 TIP3 H2   HT     0.417000        1.0080           0
+   11430 WT1  7572 TIP3 OH2  OT    -0.834000       15.9994           0
+   11431 WT1  7572 TIP3 H1   HT     0.417000        1.0080           0
+   11432 WT1  7572 TIP3 H2   HT     0.417000        1.0080           0
+   11433 WT1  7576 TIP3 OH2  OT    -0.834000       15.9994           0
+   11434 WT1  7576 TIP3 H1   HT     0.417000        1.0080           0
+   11435 WT1  7576 TIP3 H2   HT     0.417000        1.0080           0
+   11436 WT1  7592 TIP3 OH2  OT    -0.834000       15.9994           0
+   11437 WT1  7592 TIP3 H1   HT     0.417000        1.0080           0
+   11438 WT1  7592 TIP3 H2   HT     0.417000        1.0080           0
+   11439 WT1  7597 TIP3 OH2  OT    -0.834000       15.9994           0
+   11440 WT1  7597 TIP3 H1   HT     0.417000        1.0080           0
+   11441 WT1  7597 TIP3 H2   HT     0.417000        1.0080           0
+   11442 WT1  7603 TIP3 OH2  OT    -0.834000       15.9994           0
+   11443 WT1  7603 TIP3 H1   HT     0.417000        1.0080           0
+   11444 WT1  7603 TIP3 H2   HT     0.417000        1.0080           0
+   11445 WT1  7605 TIP3 OH2  OT    -0.834000       15.9994           0
+   11446 WT1  7605 TIP3 H1   HT     0.417000        1.0080           0
+   11447 WT1  7605 TIP3 H2   HT     0.417000        1.0080           0
+   11448 WT1  7612 TIP3 OH2  OT    -0.834000       15.9994           0
+   11449 WT1  7612 TIP3 H1   HT     0.417000        1.0080           0
+   11450 WT1  7612 TIP3 H2   HT     0.417000        1.0080           0
+   11451 WT1  7617 TIP3 OH2  OT    -0.834000       15.9994           0
+   11452 WT1  7617 TIP3 H1   HT     0.417000        1.0080           0
+   11453 WT1  7617 TIP3 H2   HT     0.417000        1.0080           0
+   11454 WT1  7630 TIP3 OH2  OT    -0.834000       15.9994           0
+   11455 WT1  7630 TIP3 H1   HT     0.417000        1.0080           0
+   11456 WT1  7630 TIP3 H2   HT     0.417000        1.0080           0
+   11457 WT1  7631 TIP3 OH2  OT    -0.834000       15.9994           0
+   11458 WT1  7631 TIP3 H1   HT     0.417000        1.0080           0
+   11459 WT1  7631 TIP3 H2   HT     0.417000        1.0080           0
+   11460 WT1  7634 TIP3 OH2  OT    -0.834000       15.9994           0
+   11461 WT1  7634 TIP3 H1   HT     0.417000        1.0080           0
+   11462 WT1  7634 TIP3 H2   HT     0.417000        1.0080           0
+   11463 WT1  7638 TIP3 OH2  OT    -0.834000       15.9994           0
+   11464 WT1  7638 TIP3 H1   HT     0.417000        1.0080           0
+   11465 WT1  7638 TIP3 H2   HT     0.417000        1.0080           0
+   11466 WT1  7643 TIP3 OH2  OT    -0.834000       15.9994           0
+   11467 WT1  7643 TIP3 H1   HT     0.417000        1.0080           0
+   11468 WT1  7643 TIP3 H2   HT     0.417000        1.0080           0
+   11469 WT1  7647 TIP3 OH2  OT    -0.834000       15.9994           0
+   11470 WT1  7647 TIP3 H1   HT     0.417000        1.0080           0
+   11471 WT1  7647 TIP3 H2   HT     0.417000        1.0080           0
+   11472 WT1  7650 TIP3 OH2  OT    -0.834000       15.9994           0
+   11473 WT1  7650 TIP3 H1   HT     0.417000        1.0080           0
+   11474 WT1  7650 TIP3 H2   HT     0.417000        1.0080           0
+   11475 WT1  7661 TIP3 OH2  OT    -0.834000       15.9994           0
+   11476 WT1  7661 TIP3 H1   HT     0.417000        1.0080           0
+   11477 WT1  7661 TIP3 H2   HT     0.417000        1.0080           0
+   11478 WT1  7668 TIP3 OH2  OT    -0.834000       15.9994           0
+   11479 WT1  7668 TIP3 H1   HT     0.417000        1.0080           0
+   11480 WT1  7668 TIP3 H2   HT     0.417000        1.0080           0
+   11481 WT1  7675 TIP3 OH2  OT    -0.834000       15.9994           0
+   11482 WT1  7675 TIP3 H1   HT     0.417000        1.0080           0
+   11483 WT1  7675 TIP3 H2   HT     0.417000        1.0080           0
+   11484 WT1  7676 TIP3 OH2  OT    -0.834000       15.9994           0
+   11485 WT1  7676 TIP3 H1   HT     0.417000        1.0080           0
+   11486 WT1  7676 TIP3 H2   HT     0.417000        1.0080           0
+   11487 WT1  7689 TIP3 OH2  OT    -0.834000       15.9994           0
+   11488 WT1  7689 TIP3 H1   HT     0.417000        1.0080           0
+   11489 WT1  7689 TIP3 H2   HT     0.417000        1.0080           0
+   11490 WT1  7690 TIP3 OH2  OT    -0.834000       15.9994           0
+   11491 WT1  7690 TIP3 H1   HT     0.417000        1.0080           0
+   11492 WT1  7690 TIP3 H2   HT     0.417000        1.0080           0
+   11493 WT1  7692 TIP3 OH2  OT    -0.834000       15.9994           0
+   11494 WT1  7692 TIP3 H1   HT     0.417000        1.0080           0
+   11495 WT1  7692 TIP3 H2   HT     0.417000        1.0080           0
+   11496 WT1  7698 TIP3 OH2  OT    -0.834000       15.9994           0
+   11497 WT1  7698 TIP3 H1   HT     0.417000        1.0080           0
+   11498 WT1  7698 TIP3 H2   HT     0.417000        1.0080           0
+   11499 WT1  7702 TIP3 OH2  OT    -0.834000       15.9994           0
+   11500 WT1  7702 TIP3 H1   HT     0.417000        1.0080           0
+   11501 WT1  7702 TIP3 H2   HT     0.417000        1.0080           0
+   11502 WT1  7707 TIP3 OH2  OT    -0.834000       15.9994           0
+   11503 WT1  7707 TIP3 H1   HT     0.417000        1.0080           0
+   11504 WT1  7707 TIP3 H2   HT     0.417000        1.0080           0
+   11505 WT1  7711 TIP3 OH2  OT    -0.834000       15.9994           0
+   11506 WT1  7711 TIP3 H1   HT     0.417000        1.0080           0
+   11507 WT1  7711 TIP3 H2   HT     0.417000        1.0080           0
+   11508 WT1  7712 TIP3 OH2  OT    -0.834000       15.9994           0
+   11509 WT1  7712 TIP3 H1   HT     0.417000        1.0080           0
+   11510 WT1  7712 TIP3 H2   HT     0.417000        1.0080           0
+   11511 WT1  7714 TIP3 OH2  OT    -0.834000       15.9994           0
+   11512 WT1  7714 TIP3 H1   HT     0.417000        1.0080           0
+   11513 WT1  7714 TIP3 H2   HT     0.417000        1.0080           0
+   11514 WT1  7715 TIP3 OH2  OT    -0.834000       15.9994           0
+   11515 WT1  7715 TIP3 H1   HT     0.417000        1.0080           0
+   11516 WT1  7715 TIP3 H2   HT     0.417000        1.0080           0
+   11517 WT1  7716 TIP3 OH2  OT    -0.834000       15.9994           0
+   11518 WT1  7716 TIP3 H1   HT     0.417000        1.0080           0
+   11519 WT1  7716 TIP3 H2   HT     0.417000        1.0080           0
+   11520 WT1  7736 TIP3 OH2  OT    -0.834000       15.9994           0
+   11521 WT1  7736 TIP3 H1   HT     0.417000        1.0080           0
+   11522 WT1  7736 TIP3 H2   HT     0.417000        1.0080           0
+   11523 WT1  7739 TIP3 OH2  OT    -0.834000       15.9994           0
+   11524 WT1  7739 TIP3 H1   HT     0.417000        1.0080           0
+   11525 WT1  7739 TIP3 H2   HT     0.417000        1.0080           0
+   11526 WT1  7748 TIP3 OH2  OT    -0.834000       15.9994           0
+   11527 WT1  7748 TIP3 H1   HT     0.417000        1.0080           0
+   11528 WT1  7748 TIP3 H2   HT     0.417000        1.0080           0
+   11529 WT1  7750 TIP3 OH2  OT    -0.834000       15.9994           0
+   11530 WT1  7750 TIP3 H1   HT     0.417000        1.0080           0
+   11531 WT1  7750 TIP3 H2   HT     0.417000        1.0080           0
+   11532 WT1  7754 TIP3 OH2  OT    -0.834000       15.9994           0
+   11533 WT1  7754 TIP3 H1   HT     0.417000        1.0080           0
+   11534 WT1  7754 TIP3 H2   HT     0.417000        1.0080           0
+   11535 WT1  7755 TIP3 OH2  OT    -0.834000       15.9994           0
+   11536 WT1  7755 TIP3 H1   HT     0.417000        1.0080           0
+   11537 WT1  7755 TIP3 H2   HT     0.417000        1.0080           0
+   11538 WT1  7756 TIP3 OH2  OT    -0.834000       15.9994           0
+   11539 WT1  7756 TIP3 H1   HT     0.417000        1.0080           0
+   11540 WT1  7756 TIP3 H2   HT     0.417000        1.0080           0
+   11541 WT1  7762 TIP3 OH2  OT    -0.834000       15.9994           0
+   11542 WT1  7762 TIP3 H1   HT     0.417000        1.0080           0
+   11543 WT1  7762 TIP3 H2   HT     0.417000        1.0080           0
+   11544 WT1  7773 TIP3 OH2  OT    -0.834000       15.9994           0
+   11545 WT1  7773 TIP3 H1   HT     0.417000        1.0080           0
+   11546 WT1  7773 TIP3 H2   HT     0.417000        1.0080           0
+   11547 WT1  7784 TIP3 OH2  OT    -0.834000       15.9994           0
+   11548 WT1  7784 TIP3 H1   HT     0.417000        1.0080           0
+   11549 WT1  7784 TIP3 H2   HT     0.417000        1.0080           0
+   11550 WT1  7798 TIP3 OH2  OT    -0.834000       15.9994           0
+   11551 WT1  7798 TIP3 H1   HT     0.417000        1.0080           0
+   11552 WT1  7798 TIP3 H2   HT     0.417000        1.0080           0
+   11553 WT1  7818 TIP3 OH2  OT    -0.834000       15.9994           0
+   11554 WT1  7818 TIP3 H1   HT     0.417000        1.0080           0
+   11555 WT1  7818 TIP3 H2   HT     0.417000        1.0080           0
+   11556 WT1  7825 TIP3 OH2  OT    -0.834000       15.9994           0
+   11557 WT1  7825 TIP3 H1   HT     0.417000        1.0080           0
+   11558 WT1  7825 TIP3 H2   HT     0.417000        1.0080           0
+   11559 WT1  7831 TIP3 OH2  OT    -0.834000       15.9994           0
+   11560 WT1  7831 TIP3 H1   HT     0.417000        1.0080           0
+   11561 WT1  7831 TIP3 H2   HT     0.417000        1.0080           0
+   11562 WT1  7833 TIP3 OH2  OT    -0.834000       15.9994           0
+   11563 WT1  7833 TIP3 H1   HT     0.417000        1.0080           0
+   11564 WT1  7833 TIP3 H2   HT     0.417000        1.0080           0
+   11565 WT1  7846 TIP3 OH2  OT    -0.834000       15.9994           0
+   11566 WT1  7846 TIP3 H1   HT     0.417000        1.0080           0
+   11567 WT1  7846 TIP3 H2   HT     0.417000        1.0080           0
+   11568 WT1  7859 TIP3 OH2  OT    -0.834000       15.9994           0
+   11569 WT1  7859 TIP3 H1   HT     0.417000        1.0080           0
+   11570 WT1  7859 TIP3 H2   HT     0.417000        1.0080           0
+   11571 WT1  7860 TIP3 OH2  OT    -0.834000       15.9994           0
+   11572 WT1  7860 TIP3 H1   HT     0.417000        1.0080           0
+   11573 WT1  7860 TIP3 H2   HT     0.417000        1.0080           0
+   11574 WT1  7873 TIP3 OH2  OT    -0.834000       15.9994           0
+   11575 WT1  7873 TIP3 H1   HT     0.417000        1.0080           0
+   11576 WT1  7873 TIP3 H2   HT     0.417000        1.0080           0
+   11577 WT1  7888 TIP3 OH2  OT    -0.834000       15.9994           0
+   11578 WT1  7888 TIP3 H1   HT     0.417000        1.0080           0
+   11579 WT1  7888 TIP3 H2   HT     0.417000        1.0080           0
+   11580 WT1  7904 TIP3 OH2  OT    -0.834000       15.9994           0
+   11581 WT1  7904 TIP3 H1   HT     0.417000        1.0080           0
+   11582 WT1  7904 TIP3 H2   HT     0.417000        1.0080           0
+   11583 WT1  7905 TIP3 OH2  OT    -0.834000       15.9994           0
+   11584 WT1  7905 TIP3 H1   HT     0.417000        1.0080           0
+   11585 WT1  7905 TIP3 H2   HT     0.417000        1.0080           0
+   11586 WT1  7920 TIP3 OH2  OT    -0.834000       15.9994           0
+   11587 WT1  7920 TIP3 H1   HT     0.417000        1.0080           0
+   11588 WT1  7920 TIP3 H2   HT     0.417000        1.0080           0
+   11589 WT1  7922 TIP3 OH2  OT    -0.834000       15.9994           0
+   11590 WT1  7922 TIP3 H1   HT     0.417000        1.0080           0
+   11591 WT1  7922 TIP3 H2   HT     0.417000        1.0080           0
+   11592 WT1  7925 TIP3 OH2  OT    -0.834000       15.9994           0
+   11593 WT1  7925 TIP3 H1   HT     0.417000        1.0080           0
+   11594 WT1  7925 TIP3 H2   HT     0.417000        1.0080           0
+   11595 WT1  7944 TIP3 OH2  OT    -0.834000       15.9994           0
+   11596 WT1  7944 TIP3 H1   HT     0.417000        1.0080           0
+   11597 WT1  7944 TIP3 H2   HT     0.417000        1.0080           0
+   11598 WT1  7945 TIP3 OH2  OT    -0.834000       15.9994           0
+   11599 WT1  7945 TIP3 H1   HT     0.417000        1.0080           0
+   11600 WT1  7945 TIP3 H2   HT     0.417000        1.0080           0
+   11601 WT1  7951 TIP3 OH2  OT    -0.834000       15.9994           0
+   11602 WT1  7951 TIP3 H1   HT     0.417000        1.0080           0
+   11603 WT1  7951 TIP3 H2   HT     0.417000        1.0080           0
+   11604 WT1  7959 TIP3 OH2  OT    -0.834000       15.9994           0
+   11605 WT1  7959 TIP3 H1   HT     0.417000        1.0080           0
+   11606 WT1  7959 TIP3 H2   HT     0.417000        1.0080           0
+   11607 WT1  7964 TIP3 OH2  OT    -0.834000       15.9994           0
+   11608 WT1  7964 TIP3 H1   HT     0.417000        1.0080           0
+   11609 WT1  7964 TIP3 H2   HT     0.417000        1.0080           0
+   11610 WT1  7979 TIP3 OH2  OT    -0.834000       15.9994           0
+   11611 WT1  7979 TIP3 H1   HT     0.417000        1.0080           0
+   11612 WT1  7979 TIP3 H2   HT     0.417000        1.0080           0
+   11613 WT1  7985 TIP3 OH2  OT    -0.834000       15.9994           0
+   11614 WT1  7985 TIP3 H1   HT     0.417000        1.0080           0
+   11615 WT1  7985 TIP3 H2   HT     0.417000        1.0080           0
+   11616 WT1  7988 TIP3 OH2  OT    -0.834000       15.9994           0
+   11617 WT1  7988 TIP3 H1   HT     0.417000        1.0080           0
+   11618 WT1  7988 TIP3 H2   HT     0.417000        1.0080           0
+   11619 WT1  8000 TIP3 OH2  OT    -0.834000       15.9994           0
+   11620 WT1  8000 TIP3 H1   HT     0.417000        1.0080           0
+   11621 WT1  8000 TIP3 H2   HT     0.417000        1.0080           0
+   11622 WT1  8014 TIP3 OH2  OT    -0.834000       15.9994           0
+   11623 WT1  8014 TIP3 H1   HT     0.417000        1.0080           0
+   11624 WT1  8014 TIP3 H2   HT     0.417000        1.0080           0
+   11625 WT1  8023 TIP3 OH2  OT    -0.834000       15.9994           0
+   11626 WT1  8023 TIP3 H1   HT     0.417000        1.0080           0
+   11627 WT1  8023 TIP3 H2   HT     0.417000        1.0080           0
+   11628 WT1  8024 TIP3 OH2  OT    -0.834000       15.9994           0
+   11629 WT1  8024 TIP3 H1   HT     0.417000        1.0080           0
+   11630 WT1  8024 TIP3 H2   HT     0.417000        1.0080           0
+   11631 WT1  8029 TIP3 OH2  OT    -0.834000       15.9994           0
+   11632 WT1  8029 TIP3 H1   HT     0.417000        1.0080           0
+   11633 WT1  8029 TIP3 H2   HT     0.417000        1.0080           0
+   11634 WT1  8030 TIP3 OH2  OT    -0.834000       15.9994           0
+   11635 WT1  8030 TIP3 H1   HT     0.417000        1.0080           0
+   11636 WT1  8030 TIP3 H2   HT     0.417000        1.0080           0
+   11637 WT1  8034 TIP3 OH2  OT    -0.834000       15.9994           0
+   11638 WT1  8034 TIP3 H1   HT     0.417000        1.0080           0
+   11639 WT1  8034 TIP3 H2   HT     0.417000        1.0080           0
+   11640 WT1  8046 TIP3 OH2  OT    -0.834000       15.9994           0
+   11641 WT1  8046 TIP3 H1   HT     0.417000        1.0080           0
+   11642 WT1  8046 TIP3 H2   HT     0.417000        1.0080           0
+   11643 WT1  8055 TIP3 OH2  OT    -0.834000       15.9994           0
+   11644 WT1  8055 TIP3 H1   HT     0.417000        1.0080           0
+   11645 WT1  8055 TIP3 H2   HT     0.417000        1.0080           0
+   11646 WT1  8064 TIP3 OH2  OT    -0.834000       15.9994           0
+   11647 WT1  8064 TIP3 H1   HT     0.417000        1.0080           0
+   11648 WT1  8064 TIP3 H2   HT     0.417000        1.0080           0
+   11649 WT1  8068 TIP3 OH2  OT    -0.834000       15.9994           0
+   11650 WT1  8068 TIP3 H1   HT     0.417000        1.0080           0
+   11651 WT1  8068 TIP3 H2   HT     0.417000        1.0080           0
+   11652 WT1  8070 TIP3 OH2  OT    -0.834000       15.9994           0
+   11653 WT1  8070 TIP3 H1   HT     0.417000        1.0080           0
+   11654 WT1  8070 TIP3 H2   HT     0.417000        1.0080           0
+   11655 WT1  8073 TIP3 OH2  OT    -0.834000       15.9994           0
+   11656 WT1  8073 TIP3 H1   HT     0.417000        1.0080           0
+   11657 WT1  8073 TIP3 H2   HT     0.417000        1.0080           0
+   11658 WT1  8076 TIP3 OH2  OT    -0.834000       15.9994           0
+   11659 WT1  8076 TIP3 H1   HT     0.417000        1.0080           0
+   11660 WT1  8076 TIP3 H2   HT     0.417000        1.0080           0
+   11661 WT1  8087 TIP3 OH2  OT    -0.834000       15.9994           0
+   11662 WT1  8087 TIP3 H1   HT     0.417000        1.0080           0
+   11663 WT1  8087 TIP3 H2   HT     0.417000        1.0080           0
+   11664 WT1  8091 TIP3 OH2  OT    -0.834000       15.9994           0
+   11665 WT1  8091 TIP3 H1   HT     0.417000        1.0080           0
+   11666 WT1  8091 TIP3 H2   HT     0.417000        1.0080           0
+   11667 WT1  8094 TIP3 OH2  OT    -0.834000       15.9994           0
+   11668 WT1  8094 TIP3 H1   HT     0.417000        1.0080           0
+   11669 WT1  8094 TIP3 H2   HT     0.417000        1.0080           0
+   11670 WT1  8097 TIP3 OH2  OT    -0.834000       15.9994           0
+   11671 WT1  8097 TIP3 H1   HT     0.417000        1.0080           0
+   11672 WT1  8097 TIP3 H2   HT     0.417000        1.0080           0
+   11673 WT1  8107 TIP3 OH2  OT    -0.834000       15.9994           0
+   11674 WT1  8107 TIP3 H1   HT     0.417000        1.0080           0
+   11675 WT1  8107 TIP3 H2   HT     0.417000        1.0080           0
+   11676 WT1  8109 TIP3 OH2  OT    -0.834000       15.9994           0
+   11677 WT1  8109 TIP3 H1   HT     0.417000        1.0080           0
+   11678 WT1  8109 TIP3 H2   HT     0.417000        1.0080           0
+   11679 WT1  8113 TIP3 OH2  OT    -0.834000       15.9994           0
+   11680 WT1  8113 TIP3 H1   HT     0.417000        1.0080           0
+   11681 WT1  8113 TIP3 H2   HT     0.417000        1.0080           0
+   11682 WT1  8133 TIP3 OH2  OT    -0.834000       15.9994           0
+   11683 WT1  8133 TIP3 H1   HT     0.417000        1.0080           0
+   11684 WT1  8133 TIP3 H2   HT     0.417000        1.0080           0
+   11685 WT1  8136 TIP3 OH2  OT    -0.834000       15.9994           0
+   11686 WT1  8136 TIP3 H1   HT     0.417000        1.0080           0
+   11687 WT1  8136 TIP3 H2   HT     0.417000        1.0080           0
+   11688 WT1  8140 TIP3 OH2  OT    -0.834000       15.9994           0
+   11689 WT1  8140 TIP3 H1   HT     0.417000        1.0080           0
+   11690 WT1  8140 TIP3 H2   HT     0.417000        1.0080           0
+   11691 WT1  8173 TIP3 OH2  OT    -0.834000       15.9994           0
+   11692 WT1  8173 TIP3 H1   HT     0.417000        1.0080           0
+   11693 WT1  8173 TIP3 H2   HT     0.417000        1.0080           0
+   11694 WT1  8174 TIP3 OH2  OT    -0.834000       15.9994           0
+   11695 WT1  8174 TIP3 H1   HT     0.417000        1.0080           0
+   11696 WT1  8174 TIP3 H2   HT     0.417000        1.0080           0
+   11697 WT1  8176 TIP3 OH2  OT    -0.834000       15.9994           0
+   11698 WT1  8176 TIP3 H1   HT     0.417000        1.0080           0
+   11699 WT1  8176 TIP3 H2   HT     0.417000        1.0080           0
+   11700 WT1  8181 TIP3 OH2  OT    -0.834000       15.9994           0
+   11701 WT1  8181 TIP3 H1   HT     0.417000        1.0080           0
+   11702 WT1  8181 TIP3 H2   HT     0.417000        1.0080           0
+   11703 WT1  8185 TIP3 OH2  OT    -0.834000       15.9994           0
+   11704 WT1  8185 TIP3 H1   HT     0.417000        1.0080           0
+   11705 WT1  8185 TIP3 H2   HT     0.417000        1.0080           0
+   11706 WT1  8193 TIP3 OH2  OT    -0.834000       15.9994           0
+   11707 WT1  8193 TIP3 H1   HT     0.417000        1.0080           0
+   11708 WT1  8193 TIP3 H2   HT     0.417000        1.0080           0
+   11709 WT1  8201 TIP3 OH2  OT    -0.834000       15.9994           0
+   11710 WT1  8201 TIP3 H1   HT     0.417000        1.0080           0
+   11711 WT1  8201 TIP3 H2   HT     0.417000        1.0080           0
+   11712 WT1  8202 TIP3 OH2  OT    -0.834000       15.9994           0
+   11713 WT1  8202 TIP3 H1   HT     0.417000        1.0080           0
+   11714 WT1  8202 TIP3 H2   HT     0.417000        1.0080           0
+   11715 WT1  8206 TIP3 OH2  OT    -0.834000       15.9994           0
+   11716 WT1  8206 TIP3 H1   HT     0.417000        1.0080           0
+   11717 WT1  8206 TIP3 H2   HT     0.417000        1.0080           0
+   11718 WT1  8212 TIP3 OH2  OT    -0.834000       15.9994           0
+   11719 WT1  8212 TIP3 H1   HT     0.417000        1.0080           0
+   11720 WT1  8212 TIP3 H2   HT     0.417000        1.0080           0
+   11721 WT1  8215 TIP3 OH2  OT    -0.834000       15.9994           0
+   11722 WT1  8215 TIP3 H1   HT     0.417000        1.0080           0
+   11723 WT1  8215 TIP3 H2   HT     0.417000        1.0080           0
+   11724 WT1  8218 TIP3 OH2  OT    -0.834000       15.9994           0
+   11725 WT1  8218 TIP3 H1   HT     0.417000        1.0080           0
+   11726 WT1  8218 TIP3 H2   HT     0.417000        1.0080           0
+   11727 WT1  8222 TIP3 OH2  OT    -0.834000       15.9994           0
+   11728 WT1  8222 TIP3 H1   HT     0.417000        1.0080           0
+   11729 WT1  8222 TIP3 H2   HT     0.417000        1.0080           0
+   11730 WT1  8229 TIP3 OH2  OT    -0.834000       15.9994           0
+   11731 WT1  8229 TIP3 H1   HT     0.417000        1.0080           0
+   11732 WT1  8229 TIP3 H2   HT     0.417000        1.0080           0
+   11733 WT1  8241 TIP3 OH2  OT    -0.834000       15.9994           0
+   11734 WT1  8241 TIP3 H1   HT     0.417000        1.0080           0
+   11735 WT1  8241 TIP3 H2   HT     0.417000        1.0080           0
+   11736 WT1  8243 TIP3 OH2  OT    -0.834000       15.9994           0
+   11737 WT1  8243 TIP3 H1   HT     0.417000        1.0080           0
+   11738 WT1  8243 TIP3 H2   HT     0.417000        1.0080           0
+   11739 WT1  8260 TIP3 OH2  OT    -0.834000       15.9994           0
+   11740 WT1  8260 TIP3 H1   HT     0.417000        1.0080           0
+   11741 WT1  8260 TIP3 H2   HT     0.417000        1.0080           0
+   11742 WT1  8262 TIP3 OH2  OT    -0.834000       15.9994           0
+   11743 WT1  8262 TIP3 H1   HT     0.417000        1.0080           0
+   11744 WT1  8262 TIP3 H2   HT     0.417000        1.0080           0
+   11745 WT1  8263 TIP3 OH2  OT    -0.834000       15.9994           0
+   11746 WT1  8263 TIP3 H1   HT     0.417000        1.0080           0
+   11747 WT1  8263 TIP3 H2   HT     0.417000        1.0080           0
+   11748 WT1  8264 TIP3 OH2  OT    -0.834000       15.9994           0
+   11749 WT1  8264 TIP3 H1   HT     0.417000        1.0080           0
+   11750 WT1  8264 TIP3 H2   HT     0.417000        1.0080           0
+   11751 WT1  8265 TIP3 OH2  OT    -0.834000       15.9994           0
+   11752 WT1  8265 TIP3 H1   HT     0.417000        1.0080           0
+   11753 WT1  8265 TIP3 H2   HT     0.417000        1.0080           0
+   11754 WT1  8266 TIP3 OH2  OT    -0.834000       15.9994           0
+   11755 WT1  8266 TIP3 H1   HT     0.417000        1.0080           0
+   11756 WT1  8266 TIP3 H2   HT     0.417000        1.0080           0
+   11757 WT1  8278 TIP3 OH2  OT    -0.834000       15.9994           0
+   11758 WT1  8278 TIP3 H1   HT     0.417000        1.0080           0
+   11759 WT1  8278 TIP3 H2   HT     0.417000        1.0080           0
+   11760 WT1  8284 TIP3 OH2  OT    -0.834000       15.9994           0
+   11761 WT1  8284 TIP3 H1   HT     0.417000        1.0080           0
+   11762 WT1  8284 TIP3 H2   HT     0.417000        1.0080           0
+   11763 WT1  8289 TIP3 OH2  OT    -0.834000       15.9994           0
+   11764 WT1  8289 TIP3 H1   HT     0.417000        1.0080           0
+   11765 WT1  8289 TIP3 H2   HT     0.417000        1.0080           0
+   11766 WT1  8290 TIP3 OH2  OT    -0.834000       15.9994           0
+   11767 WT1  8290 TIP3 H1   HT     0.417000        1.0080           0
+   11768 WT1  8290 TIP3 H2   HT     0.417000        1.0080           0
+   11769 WT1  8305 TIP3 OH2  OT    -0.834000       15.9994           0
+   11770 WT1  8305 TIP3 H1   HT     0.417000        1.0080           0
+   11771 WT1  8305 TIP3 H2   HT     0.417000        1.0080           0
+   11772 WT1  8308 TIP3 OH2  OT    -0.834000       15.9994           0
+   11773 WT1  8308 TIP3 H1   HT     0.417000        1.0080           0
+   11774 WT1  8308 TIP3 H2   HT     0.417000        1.0080           0
+   11775 WT1  8309 TIP3 OH2  OT    -0.834000       15.9994           0
+   11776 WT1  8309 TIP3 H1   HT     0.417000        1.0080           0
+   11777 WT1  8309 TIP3 H2   HT     0.417000        1.0080           0
+   11778 WT1  8313 TIP3 OH2  OT    -0.834000       15.9994           0
+   11779 WT1  8313 TIP3 H1   HT     0.417000        1.0080           0
+   11780 WT1  8313 TIP3 H2   HT     0.417000        1.0080           0
+   11781 WT1  8318 TIP3 OH2  OT    -0.834000       15.9994           0
+   11782 WT1  8318 TIP3 H1   HT     0.417000        1.0080           0
+   11783 WT1  8318 TIP3 H2   HT     0.417000        1.0080           0
+   11784 WT1  8326 TIP3 OH2  OT    -0.834000       15.9994           0
+   11785 WT1  8326 TIP3 H1   HT     0.417000        1.0080           0
+   11786 WT1  8326 TIP3 H2   HT     0.417000        1.0080           0
+   11787 WT1  8328 TIP3 OH2  OT    -0.834000       15.9994           0
+   11788 WT1  8328 TIP3 H1   HT     0.417000        1.0080           0
+   11789 WT1  8328 TIP3 H2   HT     0.417000        1.0080           0
+   11790 WT1  8333 TIP3 OH2  OT    -0.834000       15.9994           0
+   11791 WT1  8333 TIP3 H1   HT     0.417000        1.0080           0
+   11792 WT1  8333 TIP3 H2   HT     0.417000        1.0080           0
+   11793 WT1  8340 TIP3 OH2  OT    -0.834000       15.9994           0
+   11794 WT1  8340 TIP3 H1   HT     0.417000        1.0080           0
+   11795 WT1  8340 TIP3 H2   HT     0.417000        1.0080           0
+   11796 WT1  8342 TIP3 OH2  OT    -0.834000       15.9994           0
+   11797 WT1  8342 TIP3 H1   HT     0.417000        1.0080           0
+   11798 WT1  8342 TIP3 H2   HT     0.417000        1.0080           0
+   11799 WT1  8345 TIP3 OH2  OT    -0.834000       15.9994           0
+   11800 WT1  8345 TIP3 H1   HT     0.417000        1.0080           0
+   11801 WT1  8345 TIP3 H2   HT     0.417000        1.0080           0
+   11802 WT1  8350 TIP3 OH2  OT    -0.834000       15.9994           0
+   11803 WT1  8350 TIP3 H1   HT     0.417000        1.0080           0
+   11804 WT1  8350 TIP3 H2   HT     0.417000        1.0080           0
+   11805 WT1  8351 TIP3 OH2  OT    -0.834000       15.9994           0
+   11806 WT1  8351 TIP3 H1   HT     0.417000        1.0080           0
+   11807 WT1  8351 TIP3 H2   HT     0.417000        1.0080           0
+   11808 WT1  8352 TIP3 OH2  OT    -0.834000       15.9994           0
+   11809 WT1  8352 TIP3 H1   HT     0.417000        1.0080           0
+   11810 WT1  8352 TIP3 H2   HT     0.417000        1.0080           0
+   11811 WT1  8364 TIP3 OH2  OT    -0.834000       15.9994           0
+   11812 WT1  8364 TIP3 H1   HT     0.417000        1.0080           0
+   11813 WT1  8364 TIP3 H2   HT     0.417000        1.0080           0
+   11814 WT1  8366 TIP3 OH2  OT    -0.834000       15.9994           0
+   11815 WT1  8366 TIP3 H1   HT     0.417000        1.0080           0
+   11816 WT1  8366 TIP3 H2   HT     0.417000        1.0080           0
+   11817 WT1  8368 TIP3 OH2  OT    -0.834000       15.9994           0
+   11818 WT1  8368 TIP3 H1   HT     0.417000        1.0080           0
+   11819 WT1  8368 TIP3 H2   HT     0.417000        1.0080           0
+   11820 WT1  8370 TIP3 OH2  OT    -0.834000       15.9994           0
+   11821 WT1  8370 TIP3 H1   HT     0.417000        1.0080           0
+   11822 WT1  8370 TIP3 H2   HT     0.417000        1.0080           0
+   11823 WT1  8387 TIP3 OH2  OT    -0.834000       15.9994           0
+   11824 WT1  8387 TIP3 H1   HT     0.417000        1.0080           0
+   11825 WT1  8387 TIP3 H2   HT     0.417000        1.0080           0
+   11826 WT1  8393 TIP3 OH2  OT    -0.834000       15.9994           0
+   11827 WT1  8393 TIP3 H1   HT     0.417000        1.0080           0
+   11828 WT1  8393 TIP3 H2   HT     0.417000        1.0080           0
+   11829 WT1  8394 TIP3 OH2  OT    -0.834000       15.9994           0
+   11830 WT1  8394 TIP3 H1   HT     0.417000        1.0080           0
+   11831 WT1  8394 TIP3 H2   HT     0.417000        1.0080           0
+   11832 WT1  8403 TIP3 OH2  OT    -0.834000       15.9994           0
+   11833 WT1  8403 TIP3 H1   HT     0.417000        1.0080           0
+   11834 WT1  8403 TIP3 H2   HT     0.417000        1.0080           0
+   11835 WT1  8408 TIP3 OH2  OT    -0.834000       15.9994           0
+   11836 WT1  8408 TIP3 H1   HT     0.417000        1.0080           0
+   11837 WT1  8408 TIP3 H2   HT     0.417000        1.0080           0
+   11838 WT1  8409 TIP3 OH2  OT    -0.834000       15.9994           0
+   11839 WT1  8409 TIP3 H1   HT     0.417000        1.0080           0
+   11840 WT1  8409 TIP3 H2   HT     0.417000        1.0080           0
+   11841 WT1  8411 TIP3 OH2  OT    -0.834000       15.9994           0
+   11842 WT1  8411 TIP3 H1   HT     0.417000        1.0080           0
+   11843 WT1  8411 TIP3 H2   HT     0.417000        1.0080           0
+   11844 WT1  8412 TIP3 OH2  OT    -0.834000       15.9994           0
+   11845 WT1  8412 TIP3 H1   HT     0.417000        1.0080           0
+   11846 WT1  8412 TIP3 H2   HT     0.417000        1.0080           0
+   11847 WT1  8414 TIP3 OH2  OT    -0.834000       15.9994           0
+   11848 WT1  8414 TIP3 H1   HT     0.417000        1.0080           0
+   11849 WT1  8414 TIP3 H2   HT     0.417000        1.0080           0
+   11850 WT1  8415 TIP3 OH2  OT    -0.834000       15.9994           0
+   11851 WT1  8415 TIP3 H1   HT     0.417000        1.0080           0
+   11852 WT1  8415 TIP3 H2   HT     0.417000        1.0080           0
+   11853 WT1  8425 TIP3 OH2  OT    -0.834000       15.9994           0
+   11854 WT1  8425 TIP3 H1   HT     0.417000        1.0080           0
+   11855 WT1  8425 TIP3 H2   HT     0.417000        1.0080           0
+   11856 WT1  8436 TIP3 OH2  OT    -0.834000       15.9994           0
+   11857 WT1  8436 TIP3 H1   HT     0.417000        1.0080           0
+   11858 WT1  8436 TIP3 H2   HT     0.417000        1.0080           0
+   11859 WT1  8441 TIP3 OH2  OT    -0.834000       15.9994           0
+   11860 WT1  8441 TIP3 H1   HT     0.417000        1.0080           0
+   11861 WT1  8441 TIP3 H2   HT     0.417000        1.0080           0
+   11862 WT1  8448 TIP3 OH2  OT    -0.834000       15.9994           0
+   11863 WT1  8448 TIP3 H1   HT     0.417000        1.0080           0
+   11864 WT1  8448 TIP3 H2   HT     0.417000        1.0080           0
+   11865 WT1  8457 TIP3 OH2  OT    -0.834000       15.9994           0
+   11866 WT1  8457 TIP3 H1   HT     0.417000        1.0080           0
+   11867 WT1  8457 TIP3 H2   HT     0.417000        1.0080           0
+   11868 WT1  8462 TIP3 OH2  OT    -0.834000       15.9994           0
+   11869 WT1  8462 TIP3 H1   HT     0.417000        1.0080           0
+   11870 WT1  8462 TIP3 H2   HT     0.417000        1.0080           0
+   11871 WT1  8466 TIP3 OH2  OT    -0.834000       15.9994           0
+   11872 WT1  8466 TIP3 H1   HT     0.417000        1.0080           0
+   11873 WT1  8466 TIP3 H2   HT     0.417000        1.0080           0
+   11874 WT1  8468 TIP3 OH2  OT    -0.834000       15.9994           0
+   11875 WT1  8468 TIP3 H1   HT     0.417000        1.0080           0
+   11876 WT1  8468 TIP3 H2   HT     0.417000        1.0080           0
+   11877 WT1  8488 TIP3 OH2  OT    -0.834000       15.9994           0
+   11878 WT1  8488 TIP3 H1   HT     0.417000        1.0080           0
+   11879 WT1  8488 TIP3 H2   HT     0.417000        1.0080           0
+   11880 WT1  8491 TIP3 OH2  OT    -0.834000       15.9994           0
+   11881 WT1  8491 TIP3 H1   HT     0.417000        1.0080           0
+   11882 WT1  8491 TIP3 H2   HT     0.417000        1.0080           0
+   11883 WT1  8492 TIP3 OH2  OT    -0.834000       15.9994           0
+   11884 WT1  8492 TIP3 H1   HT     0.417000        1.0080           0
+   11885 WT1  8492 TIP3 H2   HT     0.417000        1.0080           0
+   11886 WT1  8509 TIP3 OH2  OT    -0.834000       15.9994           0
+   11887 WT1  8509 TIP3 H1   HT     0.417000        1.0080           0
+   11888 WT1  8509 TIP3 H2   HT     0.417000        1.0080           0
+   11889 WT1  8520 TIP3 OH2  OT    -0.834000       15.9994           0
+   11890 WT1  8520 TIP3 H1   HT     0.417000        1.0080           0
+   11891 WT1  8520 TIP3 H2   HT     0.417000        1.0080           0
+   11892 WT1  8528 TIP3 OH2  OT    -0.834000       15.9994           0
+   11893 WT1  8528 TIP3 H1   HT     0.417000        1.0080           0
+   11894 WT1  8528 TIP3 H2   HT     0.417000        1.0080           0
+   11895 WT1  8534 TIP3 OH2  OT    -0.834000       15.9994           0
+   11896 WT1  8534 TIP3 H1   HT     0.417000        1.0080           0
+   11897 WT1  8534 TIP3 H2   HT     0.417000        1.0080           0
+   11898 WT1  8536 TIP3 OH2  OT    -0.834000       15.9994           0
+   11899 WT1  8536 TIP3 H1   HT     0.417000        1.0080           0
+   11900 WT1  8536 TIP3 H2   HT     0.417000        1.0080           0
+   11901 WT1  8548 TIP3 OH2  OT    -0.834000       15.9994           0
+   11902 WT1  8548 TIP3 H1   HT     0.417000        1.0080           0
+   11903 WT1  8548 TIP3 H2   HT     0.417000        1.0080           0
+   11904 WT1  8549 TIP3 OH2  OT    -0.834000       15.9994           0
+   11905 WT1  8549 TIP3 H1   HT     0.417000        1.0080           0
+   11906 WT1  8549 TIP3 H2   HT     0.417000        1.0080           0
+   11907 WT1  8551 TIP3 OH2  OT    -0.834000       15.9994           0
+   11908 WT1  8551 TIP3 H1   HT     0.417000        1.0080           0
+   11909 WT1  8551 TIP3 H2   HT     0.417000        1.0080           0
+   11910 WT1  8555 TIP3 OH2  OT    -0.834000       15.9994           0
+   11911 WT1  8555 TIP3 H1   HT     0.417000        1.0080           0
+   11912 WT1  8555 TIP3 H2   HT     0.417000        1.0080           0
+   11913 WT1  8556 TIP3 OH2  OT    -0.834000       15.9994           0
+   11914 WT1  8556 TIP3 H1   HT     0.417000        1.0080           0
+   11915 WT1  8556 TIP3 H2   HT     0.417000        1.0080           0
+   11916 WT1  8558 TIP3 OH2  OT    -0.834000       15.9994           0
+   11917 WT1  8558 TIP3 H1   HT     0.417000        1.0080           0
+   11918 WT1  8558 TIP3 H2   HT     0.417000        1.0080           0
+   11919 WT1  8564 TIP3 OH2  OT    -0.834000       15.9994           0
+   11920 WT1  8564 TIP3 H1   HT     0.417000        1.0080           0
+   11921 WT1  8564 TIP3 H2   HT     0.417000        1.0080           0
+   11922 WT1  8566 TIP3 OH2  OT    -0.834000       15.9994           0
+   11923 WT1  8566 TIP3 H1   HT     0.417000        1.0080           0
+   11924 WT1  8566 TIP3 H2   HT     0.417000        1.0080           0
+   11925 WT1  8574 TIP3 OH2  OT    -0.834000       15.9994           0
+   11926 WT1  8574 TIP3 H1   HT     0.417000        1.0080           0
+   11927 WT1  8574 TIP3 H2   HT     0.417000        1.0080           0
+   11928 WT1  8576 TIP3 OH2  OT    -0.834000       15.9994           0
+   11929 WT1  8576 TIP3 H1   HT     0.417000        1.0080           0
+   11930 WT1  8576 TIP3 H2   HT     0.417000        1.0080           0
+   11931 WT1  8577 TIP3 OH2  OT    -0.834000       15.9994           0
+   11932 WT1  8577 TIP3 H1   HT     0.417000        1.0080           0
+   11933 WT1  8577 TIP3 H2   HT     0.417000        1.0080           0
+   11934 WT1  8578 TIP3 OH2  OT    -0.834000       15.9994           0
+   11935 WT1  8578 TIP3 H1   HT     0.417000        1.0080           0
+   11936 WT1  8578 TIP3 H2   HT     0.417000        1.0080           0
+   11937 WT1  8579 TIP3 OH2  OT    -0.834000       15.9994           0
+   11938 WT1  8579 TIP3 H1   HT     0.417000        1.0080           0
+   11939 WT1  8579 TIP3 H2   HT     0.417000        1.0080           0
+   11940 WT1  8589 TIP3 OH2  OT    -0.834000       15.9994           0
+   11941 WT1  8589 TIP3 H1   HT     0.417000        1.0080           0
+   11942 WT1  8589 TIP3 H2   HT     0.417000        1.0080           0
+   11943 WT1  8599 TIP3 OH2  OT    -0.834000       15.9994           0
+   11944 WT1  8599 TIP3 H1   HT     0.417000        1.0080           0
+   11945 WT1  8599 TIP3 H2   HT     0.417000        1.0080           0
+   11946 WT1  8600 TIP3 OH2  OT    -0.834000       15.9994           0
+   11947 WT1  8600 TIP3 H1   HT     0.417000        1.0080           0
+   11948 WT1  8600 TIP3 H2   HT     0.417000        1.0080           0
+   11949 WT1  8607 TIP3 OH2  OT    -0.834000       15.9994           0
+   11950 WT1  8607 TIP3 H1   HT     0.417000        1.0080           0
+   11951 WT1  8607 TIP3 H2   HT     0.417000        1.0080           0
+   11952 WT1  8613 TIP3 OH2  OT    -0.834000       15.9994           0
+   11953 WT1  8613 TIP3 H1   HT     0.417000        1.0080           0
+   11954 WT1  8613 TIP3 H2   HT     0.417000        1.0080           0
+   11955 WT1  8617 TIP3 OH2  OT    -0.834000       15.9994           0
+   11956 WT1  8617 TIP3 H1   HT     0.417000        1.0080           0
+   11957 WT1  8617 TIP3 H2   HT     0.417000        1.0080           0
+   11958 WT1  8621 TIP3 OH2  OT    -0.834000       15.9994           0
+   11959 WT1  8621 TIP3 H1   HT     0.417000        1.0080           0
+   11960 WT1  8621 TIP3 H2   HT     0.417000        1.0080           0
+   11961 WT1  8622 TIP3 OH2  OT    -0.834000       15.9994           0
+   11962 WT1  8622 TIP3 H1   HT     0.417000        1.0080           0
+   11963 WT1  8622 TIP3 H2   HT     0.417000        1.0080           0
+   11964 WT1  8624 TIP3 OH2  OT    -0.834000       15.9994           0
+   11965 WT1  8624 TIP3 H1   HT     0.417000        1.0080           0
+   11966 WT1  8624 TIP3 H2   HT     0.417000        1.0080           0
+   11967 WT1  8628 TIP3 OH2  OT    -0.834000       15.9994           0
+   11968 WT1  8628 TIP3 H1   HT     0.417000        1.0080           0
+   11969 WT1  8628 TIP3 H2   HT     0.417000        1.0080           0
+   11970 WT1  8642 TIP3 OH2  OT    -0.834000       15.9994           0
+   11971 WT1  8642 TIP3 H1   HT     0.417000        1.0080           0
+   11972 WT1  8642 TIP3 H2   HT     0.417000        1.0080           0
+   11973 WT1  8645 TIP3 OH2  OT    -0.834000       15.9994           0
+   11974 WT1  8645 TIP3 H1   HT     0.417000        1.0080           0
+   11975 WT1  8645 TIP3 H2   HT     0.417000        1.0080           0
+   11976 WT1  8653 TIP3 OH2  OT    -0.834000       15.9994           0
+   11977 WT1  8653 TIP3 H1   HT     0.417000        1.0080           0
+   11978 WT1  8653 TIP3 H2   HT     0.417000        1.0080           0
+   11979 WT1  8658 TIP3 OH2  OT    -0.834000       15.9994           0
+   11980 WT1  8658 TIP3 H1   HT     0.417000        1.0080           0
+   11981 WT1  8658 TIP3 H2   HT     0.417000        1.0080           0
+   11982 WT1  8662 TIP3 OH2  OT    -0.834000       15.9994           0
+   11983 WT1  8662 TIP3 H1   HT     0.417000        1.0080           0
+   11984 WT1  8662 TIP3 H2   HT     0.417000        1.0080           0
+   11985 WT1  8668 TIP3 OH2  OT    -0.834000       15.9994           0
+   11986 WT1  8668 TIP3 H1   HT     0.417000        1.0080           0
+   11987 WT1  8668 TIP3 H2   HT     0.417000        1.0080           0
+   11988 WT1  8675 TIP3 OH2  OT    -0.834000       15.9994           0
+   11989 WT1  8675 TIP3 H1   HT     0.417000        1.0080           0
+   11990 WT1  8675 TIP3 H2   HT     0.417000        1.0080           0
+   11991 WT1  8677 TIP3 OH2  OT    -0.834000       15.9994           0
+   11992 WT1  8677 TIP3 H1   HT     0.417000        1.0080           0
+   11993 WT1  8677 TIP3 H2   HT     0.417000        1.0080           0
+   11994 WT1  8679 TIP3 OH2  OT    -0.834000       15.9994           0
+   11995 WT1  8679 TIP3 H1   HT     0.417000        1.0080           0
+   11996 WT1  8679 TIP3 H2   HT     0.417000        1.0080           0
+   11997 WT1  8680 TIP3 OH2  OT    -0.834000       15.9994           0
+   11998 WT1  8680 TIP3 H1   HT     0.417000        1.0080           0
+   11999 WT1  8680 TIP3 H2   HT     0.417000        1.0080           0
+   12000 WT1  8683 TIP3 OH2  OT    -0.834000       15.9994           0
+   12001 WT1  8683 TIP3 H1   HT     0.417000        1.0080           0
+   12002 WT1  8683 TIP3 H2   HT     0.417000        1.0080           0
+   12003 WT1  8687 TIP3 OH2  OT    -0.834000       15.9994           0
+   12004 WT1  8687 TIP3 H1   HT     0.417000        1.0080           0
+   12005 WT1  8687 TIP3 H2   HT     0.417000        1.0080           0
+   12006 WT1  8689 TIP3 OH2  OT    -0.834000       15.9994           0
+   12007 WT1  8689 TIP3 H1   HT     0.417000        1.0080           0
+   12008 WT1  8689 TIP3 H2   HT     0.417000        1.0080           0
+   12009 WT1  8690 TIP3 OH2  OT    -0.834000       15.9994           0
+   12010 WT1  8690 TIP3 H1   HT     0.417000        1.0080           0
+   12011 WT1  8690 TIP3 H2   HT     0.417000        1.0080           0
+   12012 WT1  8691 TIP3 OH2  OT    -0.834000       15.9994           0
+   12013 WT1  8691 TIP3 H1   HT     0.417000        1.0080           0
+   12014 WT1  8691 TIP3 H2   HT     0.417000        1.0080           0
+   12015 WT1  8695 TIP3 OH2  OT    -0.834000       15.9994           0
+   12016 WT1  8695 TIP3 H1   HT     0.417000        1.0080           0
+   12017 WT1  8695 TIP3 H2   HT     0.417000        1.0080           0
+   12018 WT1  8699 TIP3 OH2  OT    -0.834000       15.9994           0
+   12019 WT1  8699 TIP3 H1   HT     0.417000        1.0080           0
+   12020 WT1  8699 TIP3 H2   HT     0.417000        1.0080           0
+   12021 WT1  8705 TIP3 OH2  OT    -0.834000       15.9994           0
+   12022 WT1  8705 TIP3 H1   HT     0.417000        1.0080           0
+   12023 WT1  8705 TIP3 H2   HT     0.417000        1.0080           0
+   12024 WT1  8721 TIP3 OH2  OT    -0.834000       15.9994           0
+   12025 WT1  8721 TIP3 H1   HT     0.417000        1.0080           0
+   12026 WT1  8721 TIP3 H2   HT     0.417000        1.0080           0
+   12027 WT1  8722 TIP3 OH2  OT    -0.834000       15.9994           0
+   12028 WT1  8722 TIP3 H1   HT     0.417000        1.0080           0
+   12029 WT1  8722 TIP3 H2   HT     0.417000        1.0080           0
+   12030 WT1  8723 TIP3 OH2  OT    -0.834000       15.9994           0
+   12031 WT1  8723 TIP3 H1   HT     0.417000        1.0080           0
+   12032 WT1  8723 TIP3 H2   HT     0.417000        1.0080           0
+   12033 WT1  8724 TIP3 OH2  OT    -0.834000       15.9994           0
+   12034 WT1  8724 TIP3 H1   HT     0.417000        1.0080           0
+   12035 WT1  8724 TIP3 H2   HT     0.417000        1.0080           0
+   12036 WT1  8727 TIP3 OH2  OT    -0.834000       15.9994           0
+   12037 WT1  8727 TIP3 H1   HT     0.417000        1.0080           0
+   12038 WT1  8727 TIP3 H2   HT     0.417000        1.0080           0
+   12039 WT1  8732 TIP3 OH2  OT    -0.834000       15.9994           0
+   12040 WT1  8732 TIP3 H1   HT     0.417000        1.0080           0
+   12041 WT1  8732 TIP3 H2   HT     0.417000        1.0080           0
+   12042 WT1  8746 TIP3 OH2  OT    -0.834000       15.9994           0
+   12043 WT1  8746 TIP3 H1   HT     0.417000        1.0080           0
+   12044 WT1  8746 TIP3 H2   HT     0.417000        1.0080           0
+   12045 WT1  8748 TIP3 OH2  OT    -0.834000       15.9994           0
+   12046 WT1  8748 TIP3 H1   HT     0.417000        1.0080           0
+   12047 WT1  8748 TIP3 H2   HT     0.417000        1.0080           0
+   12048 WT1  8760 TIP3 OH2  OT    -0.834000       15.9994           0
+   12049 WT1  8760 TIP3 H1   HT     0.417000        1.0080           0
+   12050 WT1  8760 TIP3 H2   HT     0.417000        1.0080           0
+   12051 WT1  8761 TIP3 OH2  OT    -0.834000       15.9994           0
+   12052 WT1  8761 TIP3 H1   HT     0.417000        1.0080           0
+   12053 WT1  8761 TIP3 H2   HT     0.417000        1.0080           0
+   12054 WT1  8769 TIP3 OH2  OT    -0.834000       15.9994           0
+   12055 WT1  8769 TIP3 H1   HT     0.417000        1.0080           0
+   12056 WT1  8769 TIP3 H2   HT     0.417000        1.0080           0
+   12057 WT1  8774 TIP3 OH2  OT    -0.834000       15.9994           0
+   12058 WT1  8774 TIP3 H1   HT     0.417000        1.0080           0
+   12059 WT1  8774 TIP3 H2   HT     0.417000        1.0080           0
+   12060 WT1  8780 TIP3 OH2  OT    -0.834000       15.9994           0
+   12061 WT1  8780 TIP3 H1   HT     0.417000        1.0080           0
+   12062 WT1  8780 TIP3 H2   HT     0.417000        1.0080           0
+   12063 WT1  8784 TIP3 OH2  OT    -0.834000       15.9994           0
+   12064 WT1  8784 TIP3 H1   HT     0.417000        1.0080           0
+   12065 WT1  8784 TIP3 H2   HT     0.417000        1.0080           0
+   12066 WT1  8791 TIP3 OH2  OT    -0.834000       15.9994           0
+   12067 WT1  8791 TIP3 H1   HT     0.417000        1.0080           0
+   12068 WT1  8791 TIP3 H2   HT     0.417000        1.0080           0
+   12069 WT1  8794 TIP3 OH2  OT    -0.834000       15.9994           0
+   12070 WT1  8794 TIP3 H1   HT     0.417000        1.0080           0
+   12071 WT1  8794 TIP3 H2   HT     0.417000        1.0080           0
+   12072 WT1  8796 TIP3 OH2  OT    -0.834000       15.9994           0
+   12073 WT1  8796 TIP3 H1   HT     0.417000        1.0080           0
+   12074 WT1  8796 TIP3 H2   HT     0.417000        1.0080           0
+   12075 WT1  8800 TIP3 OH2  OT    -0.834000       15.9994           0
+   12076 WT1  8800 TIP3 H1   HT     0.417000        1.0080           0
+   12077 WT1  8800 TIP3 H2   HT     0.417000        1.0080           0
+   12078 WT1  8801 TIP3 OH2  OT    -0.834000       15.9994           0
+   12079 WT1  8801 TIP3 H1   HT     0.417000        1.0080           0
+   12080 WT1  8801 TIP3 H2   HT     0.417000        1.0080           0
+   12081 WT1  8809 TIP3 OH2  OT    -0.834000       15.9994           0
+   12082 WT1  8809 TIP3 H1   HT     0.417000        1.0080           0
+   12083 WT1  8809 TIP3 H2   HT     0.417000        1.0080           0
+   12084 WT1  8813 TIP3 OH2  OT    -0.834000       15.9994           0
+   12085 WT1  8813 TIP3 H1   HT     0.417000        1.0080           0
+   12086 WT1  8813 TIP3 H2   HT     0.417000        1.0080           0
+   12087 WT1  8814 TIP3 OH2  OT    -0.834000       15.9994           0
+   12088 WT1  8814 TIP3 H1   HT     0.417000        1.0080           0
+   12089 WT1  8814 TIP3 H2   HT     0.417000        1.0080           0
+   12090 WT1  8822 TIP3 OH2  OT    -0.834000       15.9994           0
+   12091 WT1  8822 TIP3 H1   HT     0.417000        1.0080           0
+   12092 WT1  8822 TIP3 H2   HT     0.417000        1.0080           0
+   12093 WT1  8826 TIP3 OH2  OT    -0.834000       15.9994           0
+   12094 WT1  8826 TIP3 H1   HT     0.417000        1.0080           0
+   12095 WT1  8826 TIP3 H2   HT     0.417000        1.0080           0
+   12096 WT1  8829 TIP3 OH2  OT    -0.834000       15.9994           0
+   12097 WT1  8829 TIP3 H1   HT     0.417000        1.0080           0
+   12098 WT1  8829 TIP3 H2   HT     0.417000        1.0080           0
+   12099 WT1  8833 TIP3 OH2  OT    -0.834000       15.9994           0
+   12100 WT1  8833 TIP3 H1   HT     0.417000        1.0080           0
+   12101 WT1  8833 TIP3 H2   HT     0.417000        1.0080           0
+   12102 WT1  8836 TIP3 OH2  OT    -0.834000       15.9994           0
+   12103 WT1  8836 TIP3 H1   HT     0.417000        1.0080           0
+   12104 WT1  8836 TIP3 H2   HT     0.417000        1.0080           0
+   12105 WT1  8843 TIP3 OH2  OT    -0.834000       15.9994           0
+   12106 WT1  8843 TIP3 H1   HT     0.417000        1.0080           0
+   12107 WT1  8843 TIP3 H2   HT     0.417000        1.0080           0
+   12108 WT1  8845 TIP3 OH2  OT    -0.834000       15.9994           0
+   12109 WT1  8845 TIP3 H1   HT     0.417000        1.0080           0
+   12110 WT1  8845 TIP3 H2   HT     0.417000        1.0080           0
+   12111 WT1  8848 TIP3 OH2  OT    -0.834000       15.9994           0
+   12112 WT1  8848 TIP3 H1   HT     0.417000        1.0080           0
+   12113 WT1  8848 TIP3 H2   HT     0.417000        1.0080           0
+   12114 WT1  8851 TIP3 OH2  OT    -0.834000       15.9994           0
+   12115 WT1  8851 TIP3 H1   HT     0.417000        1.0080           0
+   12116 WT1  8851 TIP3 H2   HT     0.417000        1.0080           0
+   12117 WT1  8852 TIP3 OH2  OT    -0.834000       15.9994           0
+   12118 WT1  8852 TIP3 H1   HT     0.417000        1.0080           0
+   12119 WT1  8852 TIP3 H2   HT     0.417000        1.0080           0
+   12120 WT1  8865 TIP3 OH2  OT    -0.834000       15.9994           0
+   12121 WT1  8865 TIP3 H1   HT     0.417000        1.0080           0
+   12122 WT1  8865 TIP3 H2   HT     0.417000        1.0080           0
+   12123 WT1  8869 TIP3 OH2  OT    -0.834000       15.9994           0
+   12124 WT1  8869 TIP3 H1   HT     0.417000        1.0080           0
+   12125 WT1  8869 TIP3 H2   HT     0.417000        1.0080           0
+   12126 WT1  8870 TIP3 OH2  OT    -0.834000       15.9994           0
+   12127 WT1  8870 TIP3 H1   HT     0.417000        1.0080           0
+   12128 WT1  8870 TIP3 H2   HT     0.417000        1.0080           0
+   12129 WT1  8872 TIP3 OH2  OT    -0.834000       15.9994           0
+   12130 WT1  8872 TIP3 H1   HT     0.417000        1.0080           0
+   12131 WT1  8872 TIP3 H2   HT     0.417000        1.0080           0
+   12132 WT1  8877 TIP3 OH2  OT    -0.834000       15.9994           0
+   12133 WT1  8877 TIP3 H1   HT     0.417000        1.0080           0
+   12134 WT1  8877 TIP3 H2   HT     0.417000        1.0080           0
+   12135 WT1  8886 TIP3 OH2  OT    -0.834000       15.9994           0
+   12136 WT1  8886 TIP3 H1   HT     0.417000        1.0080           0
+   12137 WT1  8886 TIP3 H2   HT     0.417000        1.0080           0
+   12138 WT1  8887 TIP3 OH2  OT    -0.834000       15.9994           0
+   12139 WT1  8887 TIP3 H1   HT     0.417000        1.0080           0
+   12140 WT1  8887 TIP3 H2   HT     0.417000        1.0080           0
+   12141 WT1  8890 TIP3 OH2  OT    -0.834000       15.9994           0
+   12142 WT1  8890 TIP3 H1   HT     0.417000        1.0080           0
+   12143 WT1  8890 TIP3 H2   HT     0.417000        1.0080           0
+   12144 WT1  8893 TIP3 OH2  OT    -0.834000       15.9994           0
+   12145 WT1  8893 TIP3 H1   HT     0.417000        1.0080           0
+   12146 WT1  8893 TIP3 H2   HT     0.417000        1.0080           0
+   12147 WT1  8894 TIP3 OH2  OT    -0.834000       15.9994           0
+   12148 WT1  8894 TIP3 H1   HT     0.417000        1.0080           0
+   12149 WT1  8894 TIP3 H2   HT     0.417000        1.0080           0
+   12150 WT1  8895 TIP3 OH2  OT    -0.834000       15.9994           0
+   12151 WT1  8895 TIP3 H1   HT     0.417000        1.0080           0
+   12152 WT1  8895 TIP3 H2   HT     0.417000        1.0080           0
+   12153 WT1  8896 TIP3 OH2  OT    -0.834000       15.9994           0
+   12154 WT1  8896 TIP3 H1   HT     0.417000        1.0080           0
+   12155 WT1  8896 TIP3 H2   HT     0.417000        1.0080           0
+   12156 WT1  8898 TIP3 OH2  OT    -0.834000       15.9994           0
+   12157 WT1  8898 TIP3 H1   HT     0.417000        1.0080           0
+   12158 WT1  8898 TIP3 H2   HT     0.417000        1.0080           0
+   12159 WT1  8903 TIP3 OH2  OT    -0.834000       15.9994           0
+   12160 WT1  8903 TIP3 H1   HT     0.417000        1.0080           0
+   12161 WT1  8903 TIP3 H2   HT     0.417000        1.0080           0
+   12162 WT1  8905 TIP3 OH2  OT    -0.834000       15.9994           0
+   12163 WT1  8905 TIP3 H1   HT     0.417000        1.0080           0
+   12164 WT1  8905 TIP3 H2   HT     0.417000        1.0080           0
+   12165 WT1  8906 TIP3 OH2  OT    -0.834000       15.9994           0
+   12166 WT1  8906 TIP3 H1   HT     0.417000        1.0080           0
+   12167 WT1  8906 TIP3 H2   HT     0.417000        1.0080           0
+   12168 WT1  8908 TIP3 OH2  OT    -0.834000       15.9994           0
+   12169 WT1  8908 TIP3 H1   HT     0.417000        1.0080           0
+   12170 WT1  8908 TIP3 H2   HT     0.417000        1.0080           0
+   12171 WT1  8918 TIP3 OH2  OT    -0.834000       15.9994           0
+   12172 WT1  8918 TIP3 H1   HT     0.417000        1.0080           0
+   12173 WT1  8918 TIP3 H2   HT     0.417000        1.0080           0
+   12174 WT1  8919 TIP3 OH2  OT    -0.834000       15.9994           0
+   12175 WT1  8919 TIP3 H1   HT     0.417000        1.0080           0
+   12176 WT1  8919 TIP3 H2   HT     0.417000        1.0080           0
+   12177 WT1  8926 TIP3 OH2  OT    -0.834000       15.9994           0
+   12178 WT1  8926 TIP3 H1   HT     0.417000        1.0080           0
+   12179 WT1  8926 TIP3 H2   HT     0.417000        1.0080           0
+   12180 WT1  8927 TIP3 OH2  OT    -0.834000       15.9994           0
+   12181 WT1  8927 TIP3 H1   HT     0.417000        1.0080           0
+   12182 WT1  8927 TIP3 H2   HT     0.417000        1.0080           0
+   12183 WT1  8928 TIP3 OH2  OT    -0.834000       15.9994           0
+   12184 WT1  8928 TIP3 H1   HT     0.417000        1.0080           0
+   12185 WT1  8928 TIP3 H2   HT     0.417000        1.0080           0
+   12186 WT1  8931 TIP3 OH2  OT    -0.834000       15.9994           0
+   12187 WT1  8931 TIP3 H1   HT     0.417000        1.0080           0
+   12188 WT1  8931 TIP3 H2   HT     0.417000        1.0080           0
+   12189 WT1  8932 TIP3 OH2  OT    -0.834000       15.9994           0
+   12190 WT1  8932 TIP3 H1   HT     0.417000        1.0080           0
+   12191 WT1  8932 TIP3 H2   HT     0.417000        1.0080           0
+   12192 WT1  8935 TIP3 OH2  OT    -0.834000       15.9994           0
+   12193 WT1  8935 TIP3 H1   HT     0.417000        1.0080           0
+   12194 WT1  8935 TIP3 H2   HT     0.417000        1.0080           0
+   12195 WT1  8936 TIP3 OH2  OT    -0.834000       15.9994           0
+   12196 WT1  8936 TIP3 H1   HT     0.417000        1.0080           0
+   12197 WT1  8936 TIP3 H2   HT     0.417000        1.0080           0
+   12198 WT1  8937 TIP3 OH2  OT    -0.834000       15.9994           0
+   12199 WT1  8937 TIP3 H1   HT     0.417000        1.0080           0
+   12200 WT1  8937 TIP3 H2   HT     0.417000        1.0080           0
+   12201 WT1  8938 TIP3 OH2  OT    -0.834000       15.9994           0
+   12202 WT1  8938 TIP3 H1   HT     0.417000        1.0080           0
+   12203 WT1  8938 TIP3 H2   HT     0.417000        1.0080           0
+   12204 WT1  8939 TIP3 OH2  OT    -0.834000       15.9994           0
+   12205 WT1  8939 TIP3 H1   HT     0.417000        1.0080           0
+   12206 WT1  8939 TIP3 H2   HT     0.417000        1.0080           0
+   12207 WT1  8940 TIP3 OH2  OT    -0.834000       15.9994           0
+   12208 WT1  8940 TIP3 H1   HT     0.417000        1.0080           0
+   12209 WT1  8940 TIP3 H2   HT     0.417000        1.0080           0
+   12210 WT1  8949 TIP3 OH2  OT    -0.834000       15.9994           0
+   12211 WT1  8949 TIP3 H1   HT     0.417000        1.0080           0
+   12212 WT1  8949 TIP3 H2   HT     0.417000        1.0080           0
+   12213 WT1  8952 TIP3 OH2  OT    -0.834000       15.9994           0
+   12214 WT1  8952 TIP3 H1   HT     0.417000        1.0080           0
+   12215 WT1  8952 TIP3 H2   HT     0.417000        1.0080           0
+   12216 WT1  8954 TIP3 OH2  OT    -0.834000       15.9994           0
+   12217 WT1  8954 TIP3 H1   HT     0.417000        1.0080           0
+   12218 WT1  8954 TIP3 H2   HT     0.417000        1.0080           0
+   12219 WT1  8956 TIP3 OH2  OT    -0.834000       15.9994           0
+   12220 WT1  8956 TIP3 H1   HT     0.417000        1.0080           0
+   12221 WT1  8956 TIP3 H2   HT     0.417000        1.0080           0
+   12222 WT1  8960 TIP3 OH2  OT    -0.834000       15.9994           0
+   12223 WT1  8960 TIP3 H1   HT     0.417000        1.0080           0
+   12224 WT1  8960 TIP3 H2   HT     0.417000        1.0080           0
+   12225 WT1  8961 TIP3 OH2  OT    -0.834000       15.9994           0
+   12226 WT1  8961 TIP3 H1   HT     0.417000        1.0080           0
+   12227 WT1  8961 TIP3 H2   HT     0.417000        1.0080           0
+   12228 WT1  8972 TIP3 OH2  OT    -0.834000       15.9994           0
+   12229 WT1  8972 TIP3 H1   HT     0.417000        1.0080           0
+   12230 WT1  8972 TIP3 H2   HT     0.417000        1.0080           0
+   12231 WT1  8973 TIP3 OH2  OT    -0.834000       15.9994           0
+   12232 WT1  8973 TIP3 H1   HT     0.417000        1.0080           0
+   12233 WT1  8973 TIP3 H2   HT     0.417000        1.0080           0
+   12234 WT1  8976 TIP3 OH2  OT    -0.834000       15.9994           0
+   12235 WT1  8976 TIP3 H1   HT     0.417000        1.0080           0
+   12236 WT1  8976 TIP3 H2   HT     0.417000        1.0080           0
+   12237 WT1  8977 TIP3 OH2  OT    -0.834000       15.9994           0
+   12238 WT1  8977 TIP3 H1   HT     0.417000        1.0080           0
+   12239 WT1  8977 TIP3 H2   HT     0.417000        1.0080           0
+   12240 WT1  8978 TIP3 OH2  OT    -0.834000       15.9994           0
+   12241 WT1  8978 TIP3 H1   HT     0.417000        1.0080           0
+   12242 WT1  8978 TIP3 H2   HT     0.417000        1.0080           0
+   12243 WT1  8988 TIP3 OH2  OT    -0.834000       15.9994           0
+   12244 WT1  8988 TIP3 H1   HT     0.417000        1.0080           0
+   12245 WT1  8988 TIP3 H2   HT     0.417000        1.0080           0
+   12246 WT1  8994 TIP3 OH2  OT    -0.834000       15.9994           0
+   12247 WT1  8994 TIP3 H1   HT     0.417000        1.0080           0
+   12248 WT1  8994 TIP3 H2   HT     0.417000        1.0080           0
+   12249 WT1  9001 TIP3 OH2  OT    -0.834000       15.9994           0
+   12250 WT1  9001 TIP3 H1   HT     0.417000        1.0080           0
+   12251 WT1  9001 TIP3 H2   HT     0.417000        1.0080           0
+   12252 WT1  9013 TIP3 OH2  OT    -0.834000       15.9994           0
+   12253 WT1  9013 TIP3 H1   HT     0.417000        1.0080           0
+   12254 WT1  9013 TIP3 H2   HT     0.417000        1.0080           0
+   12255 WT1  9015 TIP3 OH2  OT    -0.834000       15.9994           0
+   12256 WT1  9015 TIP3 H1   HT     0.417000        1.0080           0
+   12257 WT1  9015 TIP3 H2   HT     0.417000        1.0080           0
+   12258 WT1  9017 TIP3 OH2  OT    -0.834000       15.9994           0
+   12259 WT1  9017 TIP3 H1   HT     0.417000        1.0080           0
+   12260 WT1  9017 TIP3 H2   HT     0.417000        1.0080           0
+   12261 WT1  9034 TIP3 OH2  OT    -0.834000       15.9994           0
+   12262 WT1  9034 TIP3 H1   HT     0.417000        1.0080           0
+   12263 WT1  9034 TIP3 H2   HT     0.417000        1.0080           0
+   12264 WT1  9035 TIP3 OH2  OT    -0.834000       15.9994           0
+   12265 WT1  9035 TIP3 H1   HT     0.417000        1.0080           0
+   12266 WT1  9035 TIP3 H2   HT     0.417000        1.0080           0
+   12267 WT1  9037 TIP3 OH2  OT    -0.834000       15.9994           0
+   12268 WT1  9037 TIP3 H1   HT     0.417000        1.0080           0
+   12269 WT1  9037 TIP3 H2   HT     0.417000        1.0080           0
+   12270 WT1  9039 TIP3 OH2  OT    -0.834000       15.9994           0
+   12271 WT1  9039 TIP3 H1   HT     0.417000        1.0080           0
+   12272 WT1  9039 TIP3 H2   HT     0.417000        1.0080           0
+   12273 WT1  9044 TIP3 OH2  OT    -0.834000       15.9994           0
+   12274 WT1  9044 TIP3 H1   HT     0.417000        1.0080           0
+   12275 WT1  9044 TIP3 H2   HT     0.417000        1.0080           0
+   12276 WT1  9047 TIP3 OH2  OT    -0.834000       15.9994           0
+   12277 WT1  9047 TIP3 H1   HT     0.417000        1.0080           0
+   12278 WT1  9047 TIP3 H2   HT     0.417000        1.0080           0
+   12279 WT1  9054 TIP3 OH2  OT    -0.834000       15.9994           0
+   12280 WT1  9054 TIP3 H1   HT     0.417000        1.0080           0
+   12281 WT1  9054 TIP3 H2   HT     0.417000        1.0080           0
+   12282 WT1  9055 TIP3 OH2  OT    -0.834000       15.9994           0
+   12283 WT1  9055 TIP3 H1   HT     0.417000        1.0080           0
+   12284 WT1  9055 TIP3 H2   HT     0.417000        1.0080           0
+   12285 WT1  9056 TIP3 OH2  OT    -0.834000       15.9994           0
+   12286 WT1  9056 TIP3 H1   HT     0.417000        1.0080           0
+   12287 WT1  9056 TIP3 H2   HT     0.417000        1.0080           0
+   12288 WT1  9057 TIP3 OH2  OT    -0.834000       15.9994           0
+   12289 WT1  9057 TIP3 H1   HT     0.417000        1.0080           0
+   12290 WT1  9057 TIP3 H2   HT     0.417000        1.0080           0
+   12291 WT1  9058 TIP3 OH2  OT    -0.834000       15.9994           0
+   12292 WT1  9058 TIP3 H1   HT     0.417000        1.0080           0
+   12293 WT1  9058 TIP3 H2   HT     0.417000        1.0080           0
+   12294 WT1  9073 TIP3 OH2  OT    -0.834000       15.9994           0
+   12295 WT1  9073 TIP3 H1   HT     0.417000        1.0080           0
+   12296 WT1  9073 TIP3 H2   HT     0.417000        1.0080           0
+   12297 WT1  9079 TIP3 OH2  OT    -0.834000       15.9994           0
+   12298 WT1  9079 TIP3 H1   HT     0.417000        1.0080           0
+   12299 WT1  9079 TIP3 H2   HT     0.417000        1.0080           0
+   12300 WT1  9080 TIP3 OH2  OT    -0.834000       15.9994           0
+   12301 WT1  9080 TIP3 H1   HT     0.417000        1.0080           0
+   12302 WT1  9080 TIP3 H2   HT     0.417000        1.0080           0
+   12303 WT1  9082 TIP3 OH2  OT    -0.834000       15.9994           0
+   12304 WT1  9082 TIP3 H1   HT     0.417000        1.0080           0
+   12305 WT1  9082 TIP3 H2   HT     0.417000        1.0080           0
+   12306 WT1  9084 TIP3 OH2  OT    -0.834000       15.9994           0
+   12307 WT1  9084 TIP3 H1   HT     0.417000        1.0080           0
+   12308 WT1  9084 TIP3 H2   HT     0.417000        1.0080           0
+   12309 WT1  9085 TIP3 OH2  OT    -0.834000       15.9994           0
+   12310 WT1  9085 TIP3 H1   HT     0.417000        1.0080           0
+   12311 WT1  9085 TIP3 H2   HT     0.417000        1.0080           0
+   12312 WT1  9093 TIP3 OH2  OT    -0.834000       15.9994           0
+   12313 WT1  9093 TIP3 H1   HT     0.417000        1.0080           0
+   12314 WT1  9093 TIP3 H2   HT     0.417000        1.0080           0
+   12315 WT1  9096 TIP3 OH2  OT    -0.834000       15.9994           0
+   12316 WT1  9096 TIP3 H1   HT     0.417000        1.0080           0
+   12317 WT1  9096 TIP3 H2   HT     0.417000        1.0080           0
+   12318 WT1  9097 TIP3 OH2  OT    -0.834000       15.9994           0
+   12319 WT1  9097 TIP3 H1   HT     0.417000        1.0080           0
+   12320 WT1  9097 TIP3 H2   HT     0.417000        1.0080           0
+   12321 WT1  9102 TIP3 OH2  OT    -0.834000       15.9994           0
+   12322 WT1  9102 TIP3 H1   HT     0.417000        1.0080           0
+   12323 WT1  9102 TIP3 H2   HT     0.417000        1.0080           0
+   12324 WT1  9105 TIP3 OH2  OT    -0.834000       15.9994           0
+   12325 WT1  9105 TIP3 H1   HT     0.417000        1.0080           0
+   12326 WT1  9105 TIP3 H2   HT     0.417000        1.0080           0
+   12327 WT1  9106 TIP3 OH2  OT    -0.834000       15.9994           0
+   12328 WT1  9106 TIP3 H1   HT     0.417000        1.0080           0
+   12329 WT1  9106 TIP3 H2   HT     0.417000        1.0080           0
+   12330 WT1  9108 TIP3 OH2  OT    -0.834000       15.9994           0
+   12331 WT1  9108 TIP3 H1   HT     0.417000        1.0080           0
+   12332 WT1  9108 TIP3 H2   HT     0.417000        1.0080           0
+   12333 WT1  9116 TIP3 OH2  OT    -0.834000       15.9994           0
+   12334 WT1  9116 TIP3 H1   HT     0.417000        1.0080           0
+   12335 WT1  9116 TIP3 H2   HT     0.417000        1.0080           0
+   12336 WT1  9124 TIP3 OH2  OT    -0.834000       15.9994           0
+   12337 WT1  9124 TIP3 H1   HT     0.417000        1.0080           0
+   12338 WT1  9124 TIP3 H2   HT     0.417000        1.0080           0
+   12339 WT1  9125 TIP3 OH2  OT    -0.834000       15.9994           0
+   12340 WT1  9125 TIP3 H1   HT     0.417000        1.0080           0
+   12341 WT1  9125 TIP3 H2   HT     0.417000        1.0080           0
+   12342 WT1  9127 TIP3 OH2  OT    -0.834000       15.9994           0
+   12343 WT1  9127 TIP3 H1   HT     0.417000        1.0080           0
+   12344 WT1  9127 TIP3 H2   HT     0.417000        1.0080           0
+   12345 WT1  9128 TIP3 OH2  OT    -0.834000       15.9994           0
+   12346 WT1  9128 TIP3 H1   HT     0.417000        1.0080           0
+   12347 WT1  9128 TIP3 H2   HT     0.417000        1.0080           0
+   12348 WT1  9129 TIP3 OH2  OT    -0.834000       15.9994           0
+   12349 WT1  9129 TIP3 H1   HT     0.417000        1.0080           0
+   12350 WT1  9129 TIP3 H2   HT     0.417000        1.0080           0
+   12351 WT1  9134 TIP3 OH2  OT    -0.834000       15.9994           0
+   12352 WT1  9134 TIP3 H1   HT     0.417000        1.0080           0
+   12353 WT1  9134 TIP3 H2   HT     0.417000        1.0080           0
+   12354 WT1  9136 TIP3 OH2  OT    -0.834000       15.9994           0
+   12355 WT1  9136 TIP3 H1   HT     0.417000        1.0080           0
+   12356 WT1  9136 TIP3 H2   HT     0.417000        1.0080           0
+   12357 WT1  9142 TIP3 OH2  OT    -0.834000       15.9994           0
+   12358 WT1  9142 TIP3 H1   HT     0.417000        1.0080           0
+   12359 WT1  9142 TIP3 H2   HT     0.417000        1.0080           0
+   12360 WT1  9144 TIP3 OH2  OT    -0.834000       15.9994           0
+   12361 WT1  9144 TIP3 H1   HT     0.417000        1.0080           0
+   12362 WT1  9144 TIP3 H2   HT     0.417000        1.0080           0
+   12363 WT1  9157 TIP3 OH2  OT    -0.834000       15.9994           0
+   12364 WT1  9157 TIP3 H1   HT     0.417000        1.0080           0
+   12365 WT1  9157 TIP3 H2   HT     0.417000        1.0080           0
+   12366 WT1  9158 TIP3 OH2  OT    -0.834000       15.9994           0
+   12367 WT1  9158 TIP3 H1   HT     0.417000        1.0080           0
+   12368 WT1  9158 TIP3 H2   HT     0.417000        1.0080           0
+   12369 WT1  9161 TIP3 OH2  OT    -0.834000       15.9994           0
+   12370 WT1  9161 TIP3 H1   HT     0.417000        1.0080           0
+   12371 WT1  9161 TIP3 H2   HT     0.417000        1.0080           0
+   12372 WT1  9162 TIP3 OH2  OT    -0.834000       15.9994           0
+   12373 WT1  9162 TIP3 H1   HT     0.417000        1.0080           0
+   12374 WT1  9162 TIP3 H2   HT     0.417000        1.0080           0
+   12375 WT1  9165 TIP3 OH2  OT    -0.834000       15.9994           0
+   12376 WT1  9165 TIP3 H1   HT     0.417000        1.0080           0
+   12377 WT1  9165 TIP3 H2   HT     0.417000        1.0080           0
+   12378 WT1  9171 TIP3 OH2  OT    -0.834000       15.9994           0
+   12379 WT1  9171 TIP3 H1   HT     0.417000        1.0080           0
+   12380 WT1  9171 TIP3 H2   HT     0.417000        1.0080           0
+   12381 WT1  9174 TIP3 OH2  OT    -0.834000       15.9994           0
+   12382 WT1  9174 TIP3 H1   HT     0.417000        1.0080           0
+   12383 WT1  9174 TIP3 H2   HT     0.417000        1.0080           0
+   12384 WT1  9180 TIP3 OH2  OT    -0.834000       15.9994           0
+   12385 WT1  9180 TIP3 H1   HT     0.417000        1.0080           0
+   12386 WT1  9180 TIP3 H2   HT     0.417000        1.0080           0
+   12387 WT1  9181 TIP3 OH2  OT    -0.834000       15.9994           0
+   12388 WT1  9181 TIP3 H1   HT     0.417000        1.0080           0
+   12389 WT1  9181 TIP3 H2   HT     0.417000        1.0080           0
+   12390 WT1  9182 TIP3 OH2  OT    -0.834000       15.9994           0
+   12391 WT1  9182 TIP3 H1   HT     0.417000        1.0080           0
+   12392 WT1  9182 TIP3 H2   HT     0.417000        1.0080           0
+   12393 WT1  9183 TIP3 OH2  OT    -0.834000       15.9994           0
+   12394 WT1  9183 TIP3 H1   HT     0.417000        1.0080           0
+   12395 WT1  9183 TIP3 H2   HT     0.417000        1.0080           0
+   12396 WT1  9184 TIP3 OH2  OT    -0.834000       15.9994           0
+   12397 WT1  9184 TIP3 H1   HT     0.417000        1.0080           0
+   12398 WT1  9184 TIP3 H2   HT     0.417000        1.0080           0
+   12399 WT1  9185 TIP3 OH2  OT    -0.834000       15.9994           0
+   12400 WT1  9185 TIP3 H1   HT     0.417000        1.0080           0
+   12401 WT1  9185 TIP3 H2   HT     0.417000        1.0080           0
+   12402 WT1  9186 TIP3 OH2  OT    -0.834000       15.9994           0
+   12403 WT1  9186 TIP3 H1   HT     0.417000        1.0080           0
+   12404 WT1  9186 TIP3 H2   HT     0.417000        1.0080           0
+   12405 WT1  9187 TIP3 OH2  OT    -0.834000       15.9994           0
+   12406 WT1  9187 TIP3 H1   HT     0.417000        1.0080           0
+   12407 WT1  9187 TIP3 H2   HT     0.417000        1.0080           0
+   12408 WT1  9188 TIP3 OH2  OT    -0.834000       15.9994           0
+   12409 WT1  9188 TIP3 H1   HT     0.417000        1.0080           0
+   12410 WT1  9188 TIP3 H2   HT     0.417000        1.0080           0
+   12411 WT1  9189 TIP3 OH2  OT    -0.834000       15.9994           0
+   12412 WT1  9189 TIP3 H1   HT     0.417000        1.0080           0
+   12413 WT1  9189 TIP3 H2   HT     0.417000        1.0080           0
+   12414 WT1  9196 TIP3 OH2  OT    -0.834000       15.9994           0
+   12415 WT1  9196 TIP3 H1   HT     0.417000        1.0080           0
+   12416 WT1  9196 TIP3 H2   HT     0.417000        1.0080           0
+   12417 WT1  9198 TIP3 OH2  OT    -0.834000       15.9994           0
+   12418 WT1  9198 TIP3 H1   HT     0.417000        1.0080           0
+   12419 WT1  9198 TIP3 H2   HT     0.417000        1.0080           0
+   12420 WT1  9206 TIP3 OH2  OT    -0.834000       15.9994           0
+   12421 WT1  9206 TIP3 H1   HT     0.417000        1.0080           0
+   12422 WT1  9206 TIP3 H2   HT     0.417000        1.0080           0
+   12423 WT1  9211 TIP3 OH2  OT    -0.834000       15.9994           0
+   12424 WT1  9211 TIP3 H1   HT     0.417000        1.0080           0
+   12425 WT1  9211 TIP3 H2   HT     0.417000        1.0080           0
+   12426 WT1  9212 TIP3 OH2  OT    -0.834000       15.9994           0
+   12427 WT1  9212 TIP3 H1   HT     0.417000        1.0080           0
+   12428 WT1  9212 TIP3 H2   HT     0.417000        1.0080           0
+   12429 WT1  9213 TIP3 OH2  OT    -0.834000       15.9994           0
+   12430 WT1  9213 TIP3 H1   HT     0.417000        1.0080           0
+   12431 WT1  9213 TIP3 H2   HT     0.417000        1.0080           0
+   12432 WT1  9222 TIP3 OH2  OT    -0.834000       15.9994           0
+   12433 WT1  9222 TIP3 H1   HT     0.417000        1.0080           0
+   12434 WT1  9222 TIP3 H2   HT     0.417000        1.0080           0
+   12435 WT1  9223 TIP3 OH2  OT    -0.834000       15.9994           0
+   12436 WT1  9223 TIP3 H1   HT     0.417000        1.0080           0
+   12437 WT1  9223 TIP3 H2   HT     0.417000        1.0080           0
+   12438 WT1  9226 TIP3 OH2  OT    -0.834000       15.9994           0
+   12439 WT1  9226 TIP3 H1   HT     0.417000        1.0080           0
+   12440 WT1  9226 TIP3 H2   HT     0.417000        1.0080           0
+   12441 WT1  9228 TIP3 OH2  OT    -0.834000       15.9994           0
+   12442 WT1  9228 TIP3 H1   HT     0.417000        1.0080           0
+   12443 WT1  9228 TIP3 H2   HT     0.417000        1.0080           0
+   12444 WT1  9229 TIP3 OH2  OT    -0.834000       15.9994           0
+   12445 WT1  9229 TIP3 H1   HT     0.417000        1.0080           0
+   12446 WT1  9229 TIP3 H2   HT     0.417000        1.0080           0
+   12447 WT1  9232 TIP3 OH2  OT    -0.834000       15.9994           0
+   12448 WT1  9232 TIP3 H1   HT     0.417000        1.0080           0
+   12449 WT1  9232 TIP3 H2   HT     0.417000        1.0080           0
+   12450 WT1  9234 TIP3 OH2  OT    -0.834000       15.9994           0
+   12451 WT1  9234 TIP3 H1   HT     0.417000        1.0080           0
+   12452 WT1  9234 TIP3 H2   HT     0.417000        1.0080           0
+   12453 WT1  9235 TIP3 OH2  OT    -0.834000       15.9994           0
+   12454 WT1  9235 TIP3 H1   HT     0.417000        1.0080           0
+   12455 WT1  9235 TIP3 H2   HT     0.417000        1.0080           0
+   12456 WT1  9241 TIP3 OH2  OT    -0.834000       15.9994           0
+   12457 WT1  9241 TIP3 H1   HT     0.417000        1.0080           0
+   12458 WT1  9241 TIP3 H2   HT     0.417000        1.0080           0
+   12459 WT1  9244 TIP3 OH2  OT    -0.834000       15.9994           0
+   12460 WT1  9244 TIP3 H1   HT     0.417000        1.0080           0
+   12461 WT1  9244 TIP3 H2   HT     0.417000        1.0080           0
+   12462 WT1  9250 TIP3 OH2  OT    -0.834000       15.9994           0
+   12463 WT1  9250 TIP3 H1   HT     0.417000        1.0080           0
+   12464 WT1  9250 TIP3 H2   HT     0.417000        1.0080           0
+   12465 WT1  9251 TIP3 OH2  OT    -0.834000       15.9994           0
+   12466 WT1  9251 TIP3 H1   HT     0.417000        1.0080           0
+   12467 WT1  9251 TIP3 H2   HT     0.417000        1.0080           0
+   12468 WT1  9254 TIP3 OH2  OT    -0.834000       15.9994           0
+   12469 WT1  9254 TIP3 H1   HT     0.417000        1.0080           0
+   12470 WT1  9254 TIP3 H2   HT     0.417000        1.0080           0
+   12471 ION  1    SOD  SOD  SOD    1.000000       22.9898           0
+   12472 ION  2    SOD  SOD  SOD    1.000000       22.9898           0
+   12473 ION  3    SOD  SOD  SOD    1.000000       22.9898           0
+   12474 ION  4    SOD  SOD  SOD    1.000000       22.9898           0
+   12475 ION  5    SOD  SOD  SOD    1.000000       22.9898           0
+   12476 ION  6    SOD  SOD  SOD    1.000000       22.9898           0
+   12477 ION  7    SOD  SOD  SOD    1.000000       22.9898           0
+   12478 ION  8    SOD  SOD  SOD    1.000000       22.9898           0
+   12479 ION  9    SOD  SOD  SOD    1.000000       22.9898           0
+   12480 ION  10   SOD  SOD  SOD    1.000000       22.9898           0
+   12481 ION  11   SOD  SOD  SOD    1.000000       22.9898           0
+   12482 ION  12   CLA  CLA  CLA   -1.000000       35.4500           0
+   12483 ION  13   CLA  CLA  CLA   -1.000000       35.4500           0
+   12484 ION  14   CLA  CLA  CLA   -1.000000       35.4500           0
+   12485 ION  15   CLA  CLA  CLA   -1.000000       35.4500           0
+   12486 ION  16   CLA  CLA  CLA   -1.000000       35.4500           0
+   12487 ION  17   CLA  CLA  CLA   -1.000000       35.4500           0
+   12488 ION  18   CLA  CLA  CLA   -1.000000       35.4500           0
+   12489 ION  19   CLA  CLA  CLA   -1.000000       35.4500           0
+   12490 ION  20   CLA  CLA  CLA   -1.000000       35.4500           0
+   12491 ION  21   CLA  CLA  CLA   -1.000000       35.4500           0
+   12492 ION  22   CLA  CLA  CLA   -1.000000       35.4500           0
+   12493 ION  23   CLA  CLA  CLA   -1.000000       35.4500           0
+   12494 ION  24   CLA  CLA  CLA   -1.000000       35.4500           0
+   12495 ION  25   CLA  CLA  CLA   -1.000000       35.4500           0
+   12496 ION  26   CLA  CLA  CLA   -1.000000       35.4500           0
+
+    8432 !NBOND: bonds
+       1       5       2       1       3       1       4       1
+       5       6       7       5       7       8       7       9
+      10       7      10      11      10      12      13      10
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+      18       5      18      20      19      18      20      21
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+      33      34      35      33      35      36      37      35
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+
+     930 !NPHI: dihedrals
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+     143     142     144     145     143     142     144     146
+     144     146     148     151     144     146     148     149
+     144     146     148     150     144     146     162     164
+     144     146     162     163     145     144     146     148
+     145     144     146     162     145     144     146     147
+     146     162     164     165     146     162     164     166
+     146     148     151     158     146     148     151     152
+     147     146     148     151     147     146     148     149
+     147     146     148     150     147     146     162     164
+     147     146     162     163     148     151     158     159
+     148     151     158     160     148     151     152     154
+     148     151     152     153     148     146     162     164
+     148     146     162     163     149     148     146     162
+     149     148     151     158     149     148     151     152
+     150     148     146     162     150     148     151     158
+     150     148     151     152     151     158     160     156
+     151     158     160     161     151     152     154     155
+     151     152     154     156     151     148     146     162
+     152     154     156     160     152     154     156     157
+     152     151     158     159     152     151     158     160
+     153     152     154     155     153     152     154     156
+     153     152     151     158     154     156     160     158
+     154     156     160     161     154     152     151     158
+     155     154     156     160     155     154     156     157
+     156     160     158     159     157     156     160     158
+     157     156     160     161     159     158     160     161
+     162     164     166     168     162     164     166     179
+     162     164     166     167     163     162     164     165
+     163     162     164     166     164     166     168     173
+     164     166     168     169     164     166     168     170
+     164     166     179     181     164     166     179     180
+     165     164     166     168     165     164     166     179
+     165     164     166     167     166     179     181     182
+     166     179     181     183     166     168     173     171
+     166     168     173     177     167     166     168     173
+     167     166     168     169     167     166     168     170
+     167     166     179     181     167     166     179     180
+     168     173     171     174     168     173     171     172
+     168     173     177     176     168     173     177     178
+     168     166     179     181     168     166     179     180
+     169     168     166     179     169     168     173     171
+     169     168     173     177     170     168     166     179
+     170     168     173     171     170     168     173     177
+     171     174     176     177     171     173     177     176
+     171     173     177     178     172     171     173     177
+     172     171     174     175     172     171     174     176
+     173     177     176     174     173     171     174     175
+     173     171     174     176     173     168     166     179
+     174     176     177     178     174     171     173     177
+     175     174     176     177     179     181     183     185
+     179     181     183     201     179     181     183     184
+     180     179     181     182     180     179     181     183
+     181     183     185     188     181     183     185     186
+     181     183     185     187     181     183     201     203
+     181     183     201     202     182     181     183     185
+     182     181     183     201     182     181     183     184
+     183     201     203     204     183     201     203     205
+     183     185     188     191     183     185     188     189
+     183     185     188     190     184     183     185     188
+     184     183     185     186     184     183     185     187
+     184     183     201     203     184     183     201     202
+     185     188     191     194     185     188     191     192
+     185     188     191     193     185     183     201     203
+     185     183     201     202     186     185     183     201
+     186     185     188     191     186     185     188     189
+     186     185     188     190     187     185     183     201
+     187     185     188     191     187     185     188     189
+     187     185     188     190     188     191     194     197
+     188     191     194     195     188     191     194     196
+     188     185     183     201     189     188     191     194
+     189     188     191     192     189     188     191     193
+     190     188     191     194     190     188     191     192
+     190     188     191     193     191     194     197     198
+     191     194     197     199     191     194     197     200
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+     204     203     205     207     204     203     205     211
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+     211     213     215     225     211     213     215     216
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+     213     215     217     219     213     215     217     221
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+     213     215     225     226     214     213     215     217
+     214     213     215     225     214     213     215     216
+     215     225     227     228     215     225     227     229
+     215     217     219     220     215     217     221     222
+     215     217     221     223     215     217     221     224
+     216     215     217     219     216     215     217     221
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+     216     215     225     226     217     215     225     227
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+     218     217     219     220     218     217     221     222
+     218     217     221     223     218     217     221     224
+     219     217     215     225     219     217     221     222
+     219     217     221     223     219     217     221     224
+     220     219     217     221     221     217     215     225
+     225     227     229     231     225     227     229     242
+     225     227     229     230     226     225     227     228
+     226     225     227     229     227     229     231     234
+     227     229     231     232     227     229     231     233
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+     229     231     234     235     229     231     234     236
+     230     229     231     234     230     229     231     232
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+     231     234     237     238     231     229     242     244
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+     232     231     234     237     232     231     234     235
+     232     231     234     236     233     231     229     242
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+     235     234     237     239     235     234     237     238
+     236     234     237     239     236     234     237     238
+     238     237     239     240     238     237     239     241
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+     242     244     246     247     243     242     244     245
+     243     242     244     246     244     246     248     251
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+     245     244     246     248     245     244     246     264
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+     246     248     251     252     246     248     251     253
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+     249     248     246     264     249     248     251     254
+     249     248     251     252     249     248     251     253
+     250     248     246     264     250     248     251     254
+     250     248     251     252     250     248     251     253
+     251     254     257     260     251     254     257     258
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+     252     251     254     257     252     251     254     255
+     252     251     254     256     253     251     254     257
+     253     251     254     255     253     251     254     256
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+     265     264     266     267     265     264     266     268
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+     266     268     270     271     266     268     280     282
+     266     268     280     281     267     266     268     270
+     267     266     268     280     267     266     268     269
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+     268     270     276     278     268     270     276     279
+     269     268     270     272     269     268     270     276
+     269     268     270     271     269     268     280     282
+     269     268     280     281     270     268     280     282
+     270     268     280     281     271     270     268     280
+     271     270     272     273     271     270     272     274
+     271     270     272     275     271     270     276     277
+     271     270     276     278     271     270     276     279
+     272     270     268     280     272     270     276     277
+     272     270     276     278     272     270     276     279
+     273     272     270     276     274     272     270     276
+     275     272     270     276     276     270     268     280
+     280     282     284     286     280     282     284     291
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+     282     284     286     287     282     284     286     288
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+     286     284     291     292     287     286     284     291
+     287     286     289     290     288     286     284     291
+     288     286     289     290     289     286     284     291
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+     291     293     295     296     292     291     293     294
+     292     291     293     295     293     295     297     300
+     293     295     297     298     293     295     297     299
+     293     295     306     308     293     295     306     307
+     294     293     295     297     294     293     295     306
+     294     293     295     296     295     306     308     309
+     295     306     308     310     295     297     300     303
+     295     297     300     301     295     297     300     302
+     296     295     297     300     296     295     297     298
+     296     295     297     299     296     295     306     308
+     296     295     306     307     297     300     303     305
+     297     300     303     304     297     295     306     308
+     297     295     306     307     298     297     295     306
+     298     297     300     303     298     297     300     301
+     298     297     300     302     299     297     295     306
+     299     297     300     303     299     297     300     301
+     299     297     300     302     300     297     295     306
+     301     300     303     305     301     300     303     304
+     302     300     303     305     302     300     303     304
+     306     308     310     312     306     308     310     328
+     306     308     310     311     307     306     308     309
+     307     306     308     310     308     310     312     315
+     308     310     312     313     308     310     312     314
+     308     310     328     330     308     310     328     329
+     309     308     310     312     309     308     310     328
+     309     308     310     311     310     328     330     331
+     310     328     330     332     310     312     315     318
+     310     312     315     316     310     312     315     317
+     311     310     312     315     311     310     312     313
+     311     310     312     314     311     310     328     330
+     311     310     328     329     312     315     318     321
+     312     315     318     319     312     315     318     320
+     312     310     328     330     312     310     328     329
+     313     312     310     328     313     312     315     318
+     313     312     315     316     313     312     315     317
+     314     312     310     328     314     312     315     318
+     314     312     315     316     314     312     315     317
+     315     318     321     324     315     318     321     322
+     315     318     321     323     315     312     310     328
+     316     315     318     321     316     315     318     319
+     316     315     318     320     317     315     318     321
+     317     315     318     319     317     315     318     320
+     318     321     324     325     318     321     324     326
+     318     321     324     327     319     318     321     324
+     319     318     321     322     319     318     321     323
+     320     318     321     324     320     318     321     322
+     320     318     321     323     322     321     324     325
+     322     321     324     326     322     321     324     327
+     323     321     324     325     323     321     324     326
+     323     321     324     327     328     330     332     334
+     328     330     332     344     328     330     332     333
+     329     328     330     331     329     328     330     332
+     330     332     334     336     330     332     334     340
+     330     332     334     335     330     332     344     349
+     330     332     344     345     331     330     332     334
+     331     330     332     344     331     330     332     333
+     332     344     349     350     332     344     349     351
+     332     334     336     337     332     334     336     338
+     332     334     336     339     332     334     340     341
+     332     334     340     342     332     334     340     343
+     333     332     334     336     333     332     334     340
+     333     332     334     335     333     332     344     349
+     333     332     344     345     334     332     344     349
+     334     332     344     345     335     334     332     344
+     335     334     336     337     335     334     336     338
+     335     334     336     339     335     334     340     341
+     335     334     340     342     335     334     340     343
+     336     334     332     344     336     334     340     341
+     336     334     340     342     336     334     340     343
+     337     336     334     340     338     336     334     340
+     339     336     334     340     340     334     332     344
+     344     349     351     346     344     349     351     352
+     344     349     351     353     345     344     349     350
+     345     344     349     351     346     351     349     350
+     347     346     351     349     347     346     351     352
+     347     346     351     353     348     346     351     349
+     348     346     351     352     348     346     351     353
+     350     349     351     352     350     349     351     353
+
+      58 !NIMPHI: impropers
+      18       5      20      19      20      18      22      21
+      29      22      31      30      31      29      33      32
+      45      33      47      46      47      45      49      48
+      55      49      57      56      57      55      59      58
+      62      59      64      63      64      62      66      65
+      81      66      83      82      83      81      85      84
+     103      85     105     104     105     103     107     106
+     125     107     127     126     127     125     129     128
+     137     139     134     138     137     134     139     138
+     139     137     140     141     139     137     141     140
+     142     129     144     143     144     142     146     145
+     162     146     164     163     164     162     166     165
+     171     173     174     172     171     174     173     172
+     174     171     176     175     174     176     171     175
+     177     173     176     178     177     176     173     178
+     179     166     181     180     181     179     183     182
+     201     183     203     202     203     201     205     204
+     211     205     213     212     213     211     215     214
+     225     215     227     226     227     225     229     228
+     237     239     234     238     237     234     239     238
+     239     237     240     241     239     237     241     240
+     242     229     244     243     244     242     246     245
+     264     246     266     265     266     264     268     267
+     280     268     282     281     282     280     284     283
+     291     284     293     292     293     291     295     294
+     303     300     305     304     306     295     308     307
+     308     306     310     309     328     310     330     329
+     330     328     332     331     344     332     349     345
+     346     351     348     347     349     344     351     350
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
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+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+
+
+       1       0 !NGRP
+       0       0       0
+
+      20 !NCRTERM: cross-terms
+      18      20      22      29      20      22      29      31
+      29      31      33      45      31      33      45      47
+      45      47      49      55      47      49      55      57
+      55      57      59      62      57      59      62      64
+      62      64      66      81      64      66      81      83
+      81      83      85     103      83      85     103     105
+     103     105     107     125     105     107     125     127
+     125     127     129     142     127     129     142     144
+     142     144     146     162     144     146     162     164
+     162     164     166     179     164     166     179     181
+     179     181     183     201     181     183     201     203
+     201     203     205     211     203     205     211     213
+     211     213     215     225     213     215     225     227
+     225     227     229     242     227     229     242     244
+     242     244     246     264     244     246     264     266
+     264     266     268     280     266     268     280     282
+     280     282     284     291     282     284     291     293
+     291     293     295     306     293     295     306     308
+     306     308     310     328     308     310     328     330
+     328     330     332     344     330     332     344     349
+



From davidk at ci.uchicago.edu  Thu Sep 20 10:45:33 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Thu, 20 Sep 2012 15:45:33 -0000
Subject: [Swift-commit] r5935 - in SwiftApps/CMTS/scaling: . conf input_files
Message-ID: <20120920154529.CF9EE9CC9C@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-20 10:45:29 -0500 (Thu, 20 Sep 2012)
New Revision: 5935

Added:
   SwiftApps/CMTS/scaling/conf/fusion.cf
   SwiftApps/CMTS/scaling/conf/fusion.xml
   SwiftApps/CMTS/scaling/input_files/par_all22_prot.inp
   SwiftApps/CMTS/scaling/plot.sh
Modified:
   SwiftApps/CMTS/scaling/conf/local.cf
   SwiftApps/CMTS/scaling/input_files/h0_eq.conf
   SwiftApps/CMTS/scaling/namd_wrapper.sh
   SwiftApps/CMTS/scaling/runscaling.sh
   SwiftApps/CMTS/scaling/scaling.swift
Log:
Various updates to scaling scripts


Added: SwiftApps/CMTS/scaling/conf/fusion.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/fusion.cf	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/fusion.cf	2012-09-20 15:45:29 UTC (rev 5935)
@@ -0,0 +1,11 @@
+wrapperlog.always.transfer=true
+sitedir.keep=true
+execution.retries=0
+lazy.errors=true
+status.mode=provider
+use.provider.staging=false
+provider.staging.pin.swiftfiles=false
+use.wrapper.staging=false
+
+#app namd_wrapper=$PWD/../namd_wrapper.sh
+#app plot=$PWD/../plot.sh

Added: SwiftApps/CMTS/scaling/conf/fusion.xml
===================================================================
--- SwiftApps/CMTS/scaling/conf/fusion.xml	                        (rev 0)
+++ SwiftApps/CMTS/scaling/conf/fusion.xml	2012-09-20 15:45:29 UTC (rev 5935)
@@ -0,0 +1,18 @@
+<config>
+<pool handle="grotthuss">
+  <execution jobmanager="local:pbs" provider="pbs" url="none"/>
+  <filesystem provider="local" url="none" />
+  <profile namespace="globus" key="maxWallTime">01:00:00</profile>
+  <profile namespace="globus" key="maxTime">3600</profile>
+  <profile key="jobsPerNode" namespace="globus">8</profile>
+  <profile key="slots" namespace="globus">1</profile>
+  <profile key="maxNodes" namespace="globus">1</profile>
+  <profile key="jobThrottle" namespace="karajan">5.99</profile>
+  <profile key="initialScore" namespace="karajan">10000</profile>
+  <profile key="count" namespace="globus">1</profile>
+  <profile key="jobType" namespace="globus">single</profile>
+  <profile key="ppn" namespace="globus">8</profile>
+  <workdirectory>_WORK_</workdirectory>
+</pool>
+</config>
+

Modified: SwiftApps/CMTS/scaling/conf/local.cf
===================================================================
--- SwiftApps/CMTS/scaling/conf/local.cf	2012-09-19 04:24:57 UTC (rev 5934)
+++ SwiftApps/CMTS/scaling/conf/local.cf	2012-09-20 15:45:29 UTC (rev 5935)
@@ -7,4 +7,5 @@
 provider.staging.pin.swiftfiles=false
 use.wrapper.staging=false
 
-#app rmsd=$PWD/../rmsd.sh
+#app namd_wrapper=$PWD/../namd_wrapper.sh
+#app plot=$PWD/../plot.sh

Modified: SwiftApps/CMTS/scaling/input_files/h0_eq.conf
===================================================================
--- SwiftApps/CMTS/scaling/input_files/h0_eq.conf	2012-09-19 04:24:57 UTC (rev 5934)
+++ SwiftApps/CMTS/scaling/input_files/h0_eq.conf	2012-09-20 15:45:29 UTC (rev 5935)
@@ -5,32 +5,30 @@
 # Minimization and equilibration of waters with 
 # protein held fixed to reduce artifacts
 
-set WORK	   _WORK_
-
 #############################################################
 ## ADJUSTABLE PARAMETERS                                   ##
 #############################################################
 
-structure          $WORK/h0_solvion.psf
-coordinates        $WORK/h0_solvion.pdb
+structure          h0_solvion.psf
+coordinates        h0_solvion.pdb
 
 #############################################################
 # Output Names                                             ##
 #############################################################
-set basename       h0_eq.JOB
-outputName         $WORK/OUT/$basename
-DCDfile            $WORK/OUT/$basename.dcd
-restartname        $WORK/RESTART/$basename.restart
+set basename       h0_eq._JOB_
+outputName         $basename
+DCDfile            $basename.dcd
+restartname        $basename.restart
 
 # Initial temperature
 set temperature    310
 
 # Continuing a job from the restart files
 if {1} {
-set inputname      h0_eq.0 
-binCoordinates     $WORK/RESTART/$inputname.restart.coor
-binVelocities      $WORK/RESTART/$inputname.restart.vel  
-extendedSystem     $WORK/RESTART/$inputname.restart.xsc
+set inputname      h0_eq.0
+binCoordinates     $inputname.restart.coor
+binVelocities      $inputname.restart.vel  
+extendedSystem     $inputname.restart.xsc
 }
 
 firsttimestep 	  0  		      
@@ -41,7 +39,7 @@
 
 # Input
 paraTypeCharmm      on
-parameters          $WORK/par_all22_prot.inp
+parameters          par_all22_prot.inp
 
 # Periodic Boundary Conditions from extended system cell (.xsc) 
 wrapWater           on
@@ -106,4 +104,4 @@
 ## EXECUTION SCRIPT                                        ##
 #############################################################
 
-run 5000
+run 500

Added: SwiftApps/CMTS/scaling/input_files/par_all22_prot.inp
===================================================================
--- SwiftApps/CMTS/scaling/input_files/par_all22_prot.inp	                        (rev 0)
+++ SwiftApps/CMTS/scaling/input_files/par_all22_prot.inp	2012-09-20 15:45:29 UTC (rev 5935)
@@ -0,0 +1,3330 @@
+*>>>>> CHARMM22 All-Hydrogen Parameter File for Proteins <<<<<<<<
+*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<
+*>>>>>>>>>>>>>>>>>>>>>> December, 2003 <<<<<<<<<<<<<<<<<<<<<<<<<<
+* All comments to ADM jr. via the CHARMM web site: www.charmm.org
+*               parameter set discussion forum
+*
+
+! references
+!
+!PROTEINS
+!
+!MacKerell, A.D., Jr,. Feig, M., Brooks, C.L., III, Extending the
+!treatment of backbone energetics in protein force fields: limitations
+!of gas-phase quantum mechanics in reproducing protein conformational
+!distributions in molecular dynamics simulations, Journal of
+!Computational Chemistry, 25: 1400-1415, 2004.
+!
+!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.;
+!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.;
+!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos,
+!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III,
+!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.;
+!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M.  All-atom
+!empirical potential for molecular modeling and dynamics Studies of
+!proteins.  Journal of Physical Chemistry B, 1998, 102, 3586-3616.
+!
+!IONS (see lipid and nucleic acid topology and parameter files for
+!additional ions
+!
+!ZINC
+!
+!Roland H. Stote and Martin Karplus, Zinc Binding in Proteins and
+!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS:
+!Structure, Function, and Genetics 23:12-31 (1995)
+!
+
+BONDS
+!
+!V(bond) = Kb(b - b0)**2
+!
+!Kb: kcal/mole/A**2
+!b0: A
+!
+!atom type Kb          b0
+!
+NH2   CT1   240.00      1.455  ! From LSN NH2-CT2
+!Carbon Dioxide
+CST  OST   937.96      1.1600 ! JES
+!Heme to Sulfate (PSUL) link
+SS   FE    250.0       2.3200 !force constant a guess
+           !equilbrium bond length optimized to reproduce 
+           !CSD survey values of
+           !2.341pm0.01 (mean, standard error)
+           !adm jr., 7/01
+C    C     600.000     1.3350 ! ALLOW ARO HEM
+                ! Heme vinyl substituent (KK, from propene (JCS))
+CA   CA    305.000     1.3750 ! ALLOW   ARO
+                ! benzene, JES 8/25/89
+CE1  CE1   440.000     1.3400   ! 
+		! for butene; from propene, yin/adm jr., 12/95
+CE1  CE2   500.000     1.3420   ! 
+		! for propene, yin/adm jr., 12/95
+CE1  CT2   365.000     1.5020   ! 
+		! for butene; from propene, yin/adm jr., 12/95
+CE1  CT3   383.000     1.5040   ! 
+		! for butene, yin/adm jr., 12/95
+CE2  CE2   510.000     1.3300   ! 
+		! for ethene, yin/adm jr., 12/95
+CP1  C     250.000     1.4900 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1  CC    250.000     1.4900 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1  CD    200.000     1.4900 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1   222.500     1.5270 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP2   222.500     1.5370 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  CP2   222.500     1.5370 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPB  CE1   450.000     1.3800 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPB  CPA   299.800     1.4432 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB  CPB   340.700     1.3464 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPH1 CPH1  410.000     1.3600 ! ALLOW ARO
+                ! histidine, adm jr., 6/27/90
+CPM  CPA   360.000     1.3716 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPT  CA    305.000     1.3680 ! ALLOW   ARO
+                ! adm jr., 12/30/91, for jwk
+CPT  CPT   360.000     1.4000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CT1  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
+                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT1  CC    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1  CD    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT1  CT1   222.500     1.5000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
+                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT2  CA    230.000     1.4900 ! ALLOW   ALI ARO
+                ! phe,tyr, JES 8/25/89
+CT2  CC    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2  CD    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT2  CPB   230.000     1.4900 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CPH1  229.630     1.5000 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
+CT2  CT1   222.500     1.5380 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  CT2   222.500     1.5300 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
+                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT3  CA    230.000     1.4900 ! ALLOW   ALI ARO
+                ! toluene, adm jr. 3/7/92
+CT3  CC    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT3  CD    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT3  CPB   230.000     1.4900 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  CPH1  229.630     1.5000 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
+CT3  CS    190.000     1.5310 ! ALLOW   SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+CT3  CT1   222.500     1.5380 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT2   222.500     1.5280 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT3   222.500     1.5300 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CY   CA    350.000     1.3650 ! ALLOW   ARO
+                !adm jr., 5/08/91, indole CCDB structure search
+CY   CPT   350.000     1.4400 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CY   CT2   230.000     1.5100 ! ALLOW ARO
+                !JWK  Kb from alkane freq.. b0 from TRP crystal
+FE   CM    258.000     1.9000 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand (KK 05/13/91)
+FE   CPM     0.000     3.3814 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only (KK 05/13/91)
+H    CD    330.000     1.1100 ! ALLOW   PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+!HA   C     330.000     1.1000 ! ALLOW ARO HEM
+                ! Heme vinyl substituent (KK, from propene (JCS))
+HA   CA    340.000     1.0830 ! ALLOW ARO
+                ! trp, adm jr., 10/02/89
+HA   CC    317.130     1.1000 ! ALLOW POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+HA   CP2   309.000     1.1110 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3   309.000     1.1110 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CPM   367.600     1.0900 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+HA   CS    300.000     1.1110 ! ALLOW   SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT1   309.000     1.1110 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT2   309.000     1.1110 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3   322.000     1.1110 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CY    330.000     1.0800 ! ALLOW   ARO
+                ! JWK 05/14/91 new r0 from indole
+HE1  CE1   360.500     1.1000   ! 
+		! for propene, yin/adm jr., 12/95
+HE2  CE2   365.000     1.1000   ! 
+		! for ethene, yin/adm jr., 12/95
+HB   CP1   330.000     1.0800 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CT1   330.000     1.0800 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2   330.000     1.0800 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3   330.000     1.0800 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HP   CA    340.000     1.0800 ! ALLOW   ARO
+                ! phe,tyr JES 8/25/89
+HP   CY    350.000     1.0800 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HR1  CPH1  375.000     1.0830 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2  340.000     1.0900 ! ALLOW ARO
+                ! his, adm jr., 6/28/29
+HR2  CPH2  333.000     1.0700 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR3  CPH1  365.000     1.0830 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HT   HT      0.000     1.5139 ! ALLOW WAT
+                ! FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM)
+N    C     260.000     1.3000 ! ALLOW PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1   320.000     1.4340 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP3   320.000     1.4550 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2  C     463.000     1.3650 ! ALLOW   PEP POL ARO
+                ! 403.0->463.0, 1.305->1.365 guanidinium (KK)
+NC2  CT2   261.000     1.4900 ! ALLOW   ALI POL
+                ! arg, (DS)
+NC2  CT3   261.000     1.4900 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+NC2  HC    455.000     1.0000 ! ALLOW   POL
+                ! 405.0->455.0 GUANIDINIUM (KK)
+NH1  C     370.000     1.3450 ! ALLOW   PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
+                ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1  CT2   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
+                ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1  CT3   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
+                ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1  H     440.000     0.9970 ! ALLOW   PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  HC    405.000     0.9800 ! ALLOW   PEP POL ARO
+                ! (DS)
+NH2  CC    430.000     1.3600 ! ALLOW   PEP POL ARO
+                ! adm jr. 4/10/91, acetamide
+NH2  CT2   240.000     1.4550
+                ! from NH2  CT3, neutral glycine, adm jr.
+NH2  CT3   240.000     1.4550 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+NH2  H     480.000     1.0000 ! ALLOW   POL
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  HC    460.000     1.0000 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+NH3  CT1   200.000     1.4800 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  CT2   200.000     1.4800 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  CT3   200.000     1.4800 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  HC    403.000     1.0400 ! ALLOW   POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NP   CP1   320.000     1.4850 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP3   320.000     1.5020 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   HC    460.000     1.0060 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NPH  CPA   377.200     1.3757 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  FE    270.200     1.9580 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1  CPH1  400.000     1.3800 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR1  CPH2  400.000     1.3600 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR1  H     466.000     1.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1  400.000     1.3800 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH2  400.000     1.3200 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  FE     65.000     2.2000 ! ALLOW HEM
+                ! Heme (6-liganded): His ligand (KK 05/13/91)
+NR3  CPH1  380.000     1.3700 ! ALLOW ARO
+                ! his, adm jr., 6/28/90
+NR3  CPH2  380.000     1.3200 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  H     453.000     1.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NY   CA    270.000     1.3700 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   CPT   270.000     1.3750 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   H     465.000     0.9760 ! ALLOW   ARO
+                ! indole JWK   08/28/89
+O    C     620.000     1.2300 ! ALLOW   PEP POL ARO
+                ! Peptide geometry, condensed phase (LK)
+O    CC    650.000     1.2300 ! ALLOW   PEP POL ARO
+                ! adm jr. 4/10/91, acetamide
+OB   CC    750.000     1.2200 ! ALLOW   PEP POL ARO
+                ! adm jr., 10/17/90, acetic acid vibrations and geom.
+OB   CD    750.000     1.2200 ! ALLOW   PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OC   CA    525.000     1.2600 ! ALLOW   PEP POL ARO ION
+                ! adm jr. 8/27/91, phenoxide
+OC   CC    525.000     1.2600 ! ALLOW   PEP POL ARO ION
+                ! adm jr. 7/23/91, acetic acid
+OC   CT2   450.000     1.3300 ! ALLOW   ALC
+                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC   CT3   450.000     1.3300 ! ALLOW   ALC
+                ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OH1  CA    334.300     1.4110 ! ALLOW   ARO ALC
+                ! MeOH, EMB 10/10/89,
+OH1  CD    230.000     1.4000 ! ALLOW   PEP POL ARO ALC
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OH1  CT1   428.000     1.4200 ! ALLOW   ALI ALC ARO
+                ! methanol vib fit EMB 11/21/89
+OH1  CT2   428.000     1.4200 ! ALLOW   ALI ALC ARO
+                ! methanol vib fit EMB 11/21/89
+OH1  CT3   428.000     1.4200 ! ALLOW   ALI ALC ARO
+                ! methanol vib fit EMB 11/21/89
+OH1  H     545.000     0.9600 ! ALLOW   ALC ARO
+                ! EMB 11/21/89 methanol vib fit
+OM   CM   1115.000     1.1280 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand (KK 05/13/91)
+OM   FE    250.000     1.8000 ! ALLOW HEM
+                ! Heme (6-liganded): O2 ligand (KK 05/13/91)
+OM   OM    600.000     1.2300 ! ALLOW HEM
+                ! Heme (6-liganded): O2 ligand (KK 05/13/91)
+OS   CD    150.000     1.3340 ! ALLOW POL PEP
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OS   CT3   340.000     1.4300 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OT   HT    450.000     0.9572 ! ALLOW   WAT
+                ! FROM TIPS3P GEOM
+S    CT2   198.000     1.8180 ! ALLOW   ALI SUL ION
+                ! fitted to C-S s   9/26/92 (FL)
+S    CT3   240.000     1.8160 ! ALLOW   ALI SUL ION
+                ! fitted to C-S s   9/26/92 (FL)
+S    HS    275.000     1.3250 ! ALLOW   SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+SM   CT2   214.000     1.8160 ! ALLOW   SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+SM   CT3   214.000     1.8160 ! ALLOW   SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+SM   SM    173.000     2.0290 ! ALLOW   SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+SS   CS    205.000     1.8360 ! ALLOW   SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+
+ANGLES
+!
+!V(angle) = Ktheta(Theta - Theta0)**2
+!
+!V(Urey-Bradley) = Kub(S - S0)**2
+!
+!Ktheta: kcal/mole/rad**2
+!Theta0: degrees
+!Kub: kcal/mole/A**2 (Urey-Bradley)
+!S0: A
+!
+!atom types     Ktheta    Theta0   Kub     S0
+!
+H    NH2  CT1   50.000    111.00              ! From LSN HC-NH2-CT2
+NH2  CT1  CT2   67.700    110.00              ! From LSN NH2-CT2-CT2
+NH2  CT1  CT3   67.700    110.00              ! From LSN NH2-CT2-CT2
+CT1  CD   OH1   55.000    110.50              ! From ASPP CT2-CD-OH1
+CT3  CT1  CD    52.000    108.00              ! Ala cter
+NH2  CT1  HB    38.000    109.50   50.00   2.1400 ! From LSN NH2-CT2-HA
+NH2  CT1  C     50.000    107.00              ! From ALA Dipep. NH1-CT2-C
+!Carbon Dioxide, JES
+OST  CST  OST    3000.00  180.0000 ! CO2, JES
+!Heme to Sulfate (PSUL) link
+CS   SS   FE    50.0      100.6    !force constant a guess
+                !equilibrium angle optimized to reproduce
+                !CSD survey values
+                !107.5pm0.6 (mean, standard error)
+                !adm jr., 7/01
+SS   FE   NPH   100.0       90.0    !force constant a guess
+                !adm jr., 7/01
+!
+CA   CA   CA    40.000    120.00   35.00   2.41620 ! ALLOW   ARO
+                ! JES 8/25/89
+CE1  CE1  CT2    48.00    123.50   !
+                ! for 2-butene, yin/adm jr., 12/95
+CE1  CE1  CT3    48.00    123.50   ! 
+		! for 2-butene, yin/adm jr., 12/95
+CE1  CT2  CT3    32.00    112.20   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+CE2  CE1  CT2    48.00    126.00   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+CE2  CE1  CT3    47.00    125.20   ! 
+		! for propene, yin/adm jr., 12/95
+CP1  N    C      60.000   117.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  C      52.000   112.3000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  CC     52.000   112.3000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  CD     50.000   112.3000 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP2  CP1    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  CP2  CP2    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    C      60.000   117.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1   100.000   114.2000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1   100.000   111.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPA  CPB  CE1    70.000   126.7400 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPA  CPM  CPA    94.200   125.1200 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPA  NPH  CPA   139.300   103.9000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB  CE1  CE2    70.000   121.5000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPB  CPB  CE1    70.000   126.7500 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPB  CPB  CPA    30.800   106.5100 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPH2 NR1  CPH1  130.000   107.5000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+CPH2 NR2  CPH1  130.000   104.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+CPH2 NR3  CPH1  145.000   108.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPM  CPA  CPB    61.600   124.0700 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPT  CA   CA     60.000   118.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CPT  CPT  CA     60.000   122.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CPT  CY   CA   120.000    107.40   25.00   2.26100 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CPT  NY   CA    110.000   108.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CT1  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+CT1  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1  CT1  CT1   53.350    111.00    8.00   2.56100 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92
+CT1  CT2  CA     51.800   107.5000 ! ALLOW   ALI ARO
+                ! PARALLH19 (JES)
+CT1  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1  CT2  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT1  CT2  CPH1   58.350   113.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
+CT1  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT1  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+CT2  CA   CA     45.800   122.3000 ! ALLOW   ALI ARO
+                ! PARALLH19 (JES)
+CT2  CPB  CPA    65.000   126.7400 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CPB  CPB    65.000   126.7500 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CPH1 CPH1   45.800   130.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
+CT2  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+CT2  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2  CT1  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT2  CT1  CT1   53.350    111.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  CT2  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! from CT2  CT1  C, for lactams, adm jr.
+CT2  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT3  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2  CT2  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT2  CT2  CPB    70.000   113.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT2  CT2  CT2   58.350    113.60   11.16   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  CT3  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT2  CY   CA     45.800   129.4000 ! ALLOW ARO
+                !adm jr., 5/08/91,  indole CCDB structure search
+CT2  CY   CPT    45.800   124.0000 ! ALLOW ARO
+                !adm jr., 5/08/91,  indole CCDB structure search
+CT2  NC2  C      62.300   120.0000 ! ALLOW   ALI POL PEP ARO
+                ! 107.5->120.0 to make planar Arg (KK)
+CT2  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+CT2  OS   CD    40.000    109.60   30.00   2.26510 ! ALLOW  POL PEP
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT3  CA   CA     45.800   122.3000 ! ALLOW   ALI ARO
+                ! toluene, adm jr., 3/7/92
+CT3  CPB  CPA    65.000   126.7400 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  CPB  CPB    65.000   126.7500 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  CPH1 CPH1   45.800   130.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
+CT3  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+CT3  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/09/92, for ALA cter
+CT3  CT1  CT1   53.350    108.50    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT1  CT2   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT1  CT3   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT2  CA     51.800   107.5000 ! ALLOW   ALI ARO
+                ! ethylbenzene, adm jr., 3/7/92
+CT3  CT2  CPH1   58.350   113.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
+CT3  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT3  CT2  CT2   58.000    115.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT2  CT3   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  NC2  C      62.300   120.0000 ! ALLOW   ALI POL PEP ARO
+                ! methylguanidinium, adm jr., 3/26/92
+CT3  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+CT3  OS   CD    40.000    109.60   30.00   2.26510 ! ALLOW  POL PEP
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT3  S    CT2    34.000    95.0000 ! ALLOW   ALI SUL ION
+                ! expt. MeEtS,    3/26/92 (FL)
+CY   CPT  CA    160.000   130.6000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CY   CPT  CPT   110.000   107.4000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CY   CT2  CT1    58.350   114.0000 ! ALLOW ARO
+                ! from TRP crystal, JWK
+CY   CT2  CT3    58.350   114.0000 ! ALLOW ARO
+                ! from TRP crystal, JWK
+FE   NPH  CPA    96.150   128.0500 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+FE   NR2  CPH1   30.000   133.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+FE   NR2  CPH2   30.000   123.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+H    NH1  C      34.000   123.0000 ! ALLOW   PEP POL ARO
+                ! NMA Vib Modes (LK)
+H    NH1  CT1    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
+                ! NMA Vibrational Modes (LK)
+H    NH1  CT2    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
+                ! NMA Vibrational Modes (LK)
+H    NH1  CT3    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
+                ! NMA Vibrational Modes (LK)
+H    NH2  CC     50.000   120.0000 ! ALLOW   POL PEP ARO
+                ! his, adm jr. 8/13/90 acetamide geometry and vibrations
+H    NH2  H      23.000   120.0000 ! ALLOW   POL
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+H    NR1  CPH1  30.000    125.50   20.00   2.15000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR1  CPH2  30.000    127.00   20.00   2.14000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR3  CPH1  25.000    126.00   15.00   2.13000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR3  CPH2  25.000    126.00   15.00   2.09000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NY   CA     28.000   126.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    NY   CPT    28.000   126.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    OH1  CA     65.000   108.0000 ! ALLOW   ALC ARO
+                ! JES 8/25/89 phenol
+H    OH1  CD     55.000   115.0000 ! ALLOW   ALC ARO PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+H    OH1  CT1    57.500   106.0000 ! ALLOW   ALC ARO ALI
+                ! methanol vib fit EMB 11/21/89
+H    OH1  CT2    57.500   106.0000 ! ALLOW   ALC ARO ALI
+                ! methanol vib fit EMB 11/21/89
+H    OH1  CT3    57.500   106.0000 ! ALLOW   ALC ARO ALI
+                ! methanol vib fit EMB 11/21/89
+!HA   C    C      50.000   120.5000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK from propene (JCS))
+!HA   C    CPB    50.000   120.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+!HA   C    HA     50.000   118.0000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK from propene (JCS))
+HA   CA   CA    29.000    120.00   25.00   2.15250 ! ALLOW ARO
+                ! trp, adm jr., 10/02/89
+HA   CA   CPT    41.000   122.0000 ! ALLOW   ARO
+                !adm jr., 5/08/91, indole CCDB structure search
+HA   CA   CY    32.000    125.00   25.00   2.17300 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HA   CP2  CP1   33.430    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP2  CP2   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP2  CP3   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP2  HA    35.500    109.00    5.40   1.80200 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  CP2   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  HA    35.500    109.00    5.40   1.80200 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CPM  CPA    12.700   117.4400 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+HA   CPM  FE      0.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only (KK 05/13/91)
+HA   CS   CT3   34.600    110.10   22.53   2.17900 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CS   HA    35.500    108.40   14.00   1.77500 ! ALLOW SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT1  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA   CT1  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HA   CT1  CT1   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT1  CT2   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT1  CT3   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT1  HA    35.500    109.00    5.40   1.80200 ! TEST for test cpd
+                ! based on HA   CT2  HA
+HA   CT2  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA   CT2  CA     49.300   107.5000 ! ALLOW   ALI ARO
+                ! PARALLH19 (JES)
+HA   CT2  CC    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HA   CT2  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HA   CT2  CE1    45.00    111.50   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+HA   CT2  CPB    50.000   109.5000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+HA   CT2  CPH1   33.430   109.5000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
+HA   CT2  CT1   33.430    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+HA   CT2  CT2   26.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT2  CT3   34.600    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT2  CY     33.430   109.5000 ! ALLOW ARO
+                ! ADM JR., 10/02/89, from CT2CT2HA (U-B OMITTED), FOR JOANNA
+HA   CT2  HA    35.500    109.00    5.40   1.80200 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA   CT3  CA     49.300   107.5000 ! ALLOW   ALI ARO
+                ! toluene, adm jr. 3/7/92
+HA   CT3  CC    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HA   CT3  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HA   CT3  CE1    42.00    111.50   ! 
+		! for 2-butene, yin/adm jr., 12/95
+HA   CT3  CPB    50.000   109.5000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+HA   CT3  CPH1   33.430   109.5000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
+HA   CT3  CS    34.600    110.10   22.53   2.17900 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT3  CT1   33.430    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+HA   CT3  CT2   34.600    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3  CT3   37.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3  HA    35.500    108.40    5.40   1.80200 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CY   CA    20.000    126.40   25.00   2.18600 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HA   CY   CPT   32.000    126.40   25.00   2.25500 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HE1  CE1  CE1    52.00    119.50   ! 
+		! for 2-butene, yin/adm jr., 12/95
+HE1  CE1  CE2    42.00    118.00   ! 
+		! for propene, yin/adm jr., 12/95
+HE1  CE1  CT2    40.00    116.00   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+HE1  CE1  CT3    22.00    117.00   ! 
+		! for propene, yin/adm jr., 12/95
+HE1  CE1  CPB    50.000   120.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+HE2  CE2  CE1    45.00    120.50   ! 
+		! for propene, yin/adm jr., 12/95
+HE2  CE2  CE2    55.50    120.50   ! 
+		! for ethene, yin/adm jr., 12/95
+HE2  CE2  HE2    19.00    119.00   ! 
+		! for propene, yin/adm jr., 12/95
+HB   CP1  C      50.000   112.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  CC     50.000   112.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  CD     50.000   112.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  CP2    35.000   118.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CT1  C      50.000   109.5000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  CC     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HB   CT1  CD     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HB   CT1  CT1    35.000   111.0000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  CT2    35.000   111.0000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  CT3    35.000   111.0000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  C      50.000   109.5000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  CC     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HB   CT2  CD     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HB   CT2  HB     36.000   115.0000 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3  C      50.000   109.5000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HC   NC2  C      49.000   120.0000 ! ALLOW   POL PEP ARO
+                ! 35.3->49.0 GUANIDINIUM (KK)
+HC   NC2  CT2    40.400   120.0000 ! ALLOW   POL ALI
+                ! 107.5->120.0 to make planar Arg (KK)
+HC   NC2  CT3    40.400   120.0000 ! ALLOW   POL ALI
+                ! methylguanidinium, adm jr., 3/26/92
+HC   NC2  HC     25.000   120.0000 ! ALLOW   POL
+                ! 40.0->25.0 GUANIDINIUM (KK)
+HC   NH2  CT2    50.000   111.0000 ! ALLOW   POL
+                ! from HC NH2 CT3, neutral glycine, adm jr.
+HC   NH2  CT3    50.000   111.0000 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+HC   NH2  HC     39.000   106.5000 ! ALLOW   POL
+                ! 40.0->25.0 GUANIDINIUM (KK)
+HC   NH3  CT1   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NH3  CT2   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NH3  CT3   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NH3  HC     44.000   109.5000 ! ALLOW   POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NP   CP1   33.000    109.50    4.00   2.05600 ! ALLOW POL ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP3   33.000    109.50    4.00   2.05600 ! ALLOW POL ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   HC     51.000   107.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HP   CA   CA    30.000    120.00   22.00   2.15250 ! ALLOW   ARO
+                ! JES 8/25/89 benzene
+HP   CA   CPT   30.000    122.00   22.00   2.14600 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HP   CA   CY    32.000    125.00   25.00   2.17300 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HP   CY   CA    32.000    126.40   25.00   2.18600 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HP   CY   CPT   32.000    126.40   25.00   2.25500 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HR1  CPH1 CPH1  22.000    130.00   15.00   2.21500 ! ALLOW ARO
+                ! adm jr., 6/27/90, his
+HR3  CPH1 CPH1  25.000    130.00   20.00   2.20000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS   S    CT2    38.800    95.0000 ! ALLOW   SUL ION ALI
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT3    43.000    95.0000 ! ALLOW   SUL ION ALI
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HT   OT   HT     55.000   104.5200 ! ALLOW WAT
+                ! TIP3P GEOMETRY, ADM JR.
+N    C    CP1    20.000   112.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT2    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT3    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  C      50.000   108.2000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  CC     50.000   108.2000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  CD     50.000   108.2000 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  CP2    70.000   110.8000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  HB     48.000   112.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP3  CP2    70.000   110.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP3  HA     48.000   108.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2  C    NC2   52.000    120.00   90.00   2.36420 ! ALLOW   POL PEP ARO
+                ! changed from 60.0/120.3 for guanidinium (KK)
+NC2  CT2  CT2    67.700   107.5000 ! ALLOW   ALI POL
+                ! arg, (DS)
+NC2  CT2  HA     51.500   107.5000 ! ALLOW   ALI POL
+                ! arg, (DS)
+NC2  CT3  HA     51.500   107.5000 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+NH1  C    CP1    80.000   116.5000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CT1    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+NH1  C    CT2    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+NH1  C    CT3    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+NH1  CT1  C      50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  CC     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH1  CT1  CD     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/02/91, acetic acid pure solvent
+NH1  CT1  CT1    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  CT2    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  CT3    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  HB     48.000   108.0000 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT2  C      50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT2  CC     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/20/92, for asn,asp,gln,glu and cters
+NH1  CT2  CD     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/02/91, acetic acid pure solvent
+NH1  CT2  CT2    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! from NH1  CT1  CT2, for lactams, adm jr.
+NH1  CT2  HA     51.500   109.5000 ! ALLOW   ALI PEP POL ARO
+                ! from NH1  CT3  HA, for lactams, adm jr.
+NH1  CT2  HB     48.000   108.0000 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT3  HA     51.500   109.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA crystal (JCS)
+NH2  CC   CP1    80.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CT1   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  CC   CT2   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  CC   CT3   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  CC   HA    44.000    111.00   50.00   1.98000 ! ALLOW POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+NH2  CT2  HA    38.000    109.50   50.00   2.14000
+                !from NH2  CT3  HA, neutral lysine
+NH2  CT2  HB    38.000    109.50   50.00   2.14000
+                !from NH2  CT3  HA, neutral glycine, adm jr.
+NH2  CT2  CD    52.000   108.0000
+                !from CT2 CT2 CD, neutral glycine, adm jr.
+NH2  CT2  CT2    67.700   110.0000 ! ALLOW   ALI POL
+                !from NH3  CT2  CT2, neutral lysine
+NH2  CT3  HA    38.000    109.50   50.00   2.14000 ! ALLOW POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+NH3  CT1  C      43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  CC     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH3  CT1  CT1    67.700   110.0000 ! ALLOW   ALI POL
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  CT2    67.700   110.0000 ! ALLOW   ALI POL
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  CT3    67.700   110.0000 ! ALLOW   ALI POL
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  HB     51.500   107.5000 ! ALLOW   ALI POL PEP
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT2  C      43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! alanine (JCS)
+NH3  CT2  CC     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH3  CT2  CD     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/02/91, acetic acid pure solvent
+NH3  CT2  CT2    67.700   110.0000 ! ALLOW   ALI POL
+                ! alanine (JCS)
+NH3  CT2  CT3    67.700   110.0000 ! ALLOW   ALI POL
+                ! alanine (JCS)
+NH3  CT2  HA    45.000    107.50   35.00   2.10100 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  CT2  HB     51.500   107.5000 ! ALLOW   ALI POL PEP
+                ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK)
+NH3  CT3  HA    45.000    107.50   35.00   2.10100 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NP   CP1  C      50.000   106.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CC     50.000   106.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CD     50.000   106.0000 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CP2    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  HB     51.500   107.5000 ! ALLOW ALI POL PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP3  CP2    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP3  HA     51.500   109.1500 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NPH  CPA  CPB   122.000   111.5400 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPA  CPM    88.000   124.3900 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  FE   CM     50.000    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+NPH  FE   CPM     0.000    45.0000 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only  (KK 05/13/91)
+NPH  FE   NPH    14.390    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1  CPH1 CPH1  130.000   106.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR1  CPH1 CT2    45.800   124.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR1  CPH1 CT3    45.800   124.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR1  CPH1 HR3   25.000    124.00   20.00   2.14000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR1  CPH2 HR1   25.000    122.50   20.00   2.14000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR2  CPH1 CPH1  130.000   110.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1 CT2    45.800   120.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR2  CPH1 HR3   25.000    120.00   20.00   2.14000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR2  CPH2 HR1   25.000    125.00   20.00   2.12000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR2  CPH2 NR1   130.000   112.5000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR2  FE   CM     50.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+NR2  FE   NPH    50.000    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+NR3  CPH1 CPH1  145.000   108.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR3  CPH1 CT2    45.800   122.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR3  CPH1 HR1   22.000    122.00   15.00   2.18000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH2 HR2   32.000    126.00   25.00   2.14000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH2 NR3   145.000   108.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NY   CA   CY   120.000    110.00   25.00   2.24000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   CA   HA    32.000    125.00   25.00   2.17700 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+NY   CA   HP    32.000    125.00   25.00   2.17700 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+NY   CPT  CA    160.000   130.6000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   CPT  CPT   110.000   107.4000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+O    C    CP1    80.000   118.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CT1    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT2    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT3    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    H      50.000   121.7000 ! ALLOW   PEP POL ARO
+                ! acetaldehyde (JCS)
+O    C    N      80.000   122.5000 ! ALLOW PRO PEP POL ARO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    NH1    80.000   122.5000 ! ALLOW   PEP POL ARO
+                ! NMA Vib Modes (LK)
+O    CC   CP1    80.000   118.0000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CT1   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/10/91, acetamide update
+O    CC   CT2   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/10/91, acetamide update
+O    CC   CT3   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/10/91, acetamide update
+O    CC   HA     44.000   122.0000 ! ALLOW POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+O    CC   NH2   75.000    122.50   50.00   2.37000 ! ALLOW   POL PEP ARO
+                ! adm jr. 4/10/91, acetamide update
+OB   CD   CP1   70.000    125.00   20.00   2.44200 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OB   CD   CT1   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OB   CD   CT2   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OB   CD   CT3   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OC   CA   CA     40.000   120.0000 ! ALLOW  POL ARO
+                ! adm jr. 8/27/91, phenoxide
+OC   CC   CP1   40.000    118.00   50.00   2.38800 ! ALLOW ALI PEP POL ARO ION PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CT1   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CC   CT2   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CC   CT3   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CC   OC   100.000    124.00   70.00   2.22500 ! ALLOW   POL ION PEP ARO
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CT2  CT3    65.000   122.0000 ! ALLOW  ALC
+                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC   CT2  HA     65.000   118.3000 ! ALLOW  ALC
+                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC   CT3  HA     65.000   118.3000 ! ALLOW  ALC
+                ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OH1  CA   CA     45.200   120.0000 ! ALLOW   ARO ALC
+                ! PARALLH19 WITH [122.3] (JES)
+OH1  CD   CT2    55.000   110.5000 ! ALLOW   ALI PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid vibrations
+OH1  CD   CT3    55.000   110.5000 ! ALLOW   ALI PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid vibrations
+OH1  CD   OB    50.000    123.00  210.00   2.26200 ! ALLOW   PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid vibrations
+OH1  CT1  CT1    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT1  CT3    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT1  HA     45.900   108.8900 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  CT1    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  CT2    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  CT3    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  HA     45.900   108.8900 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT3  HA     45.900   108.8900 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OM   CM   FE     35.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+OM   FE   NPH     5.000    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+OM   OM   FE      0.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+OS   CD   CP1   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OS   CD   CT1   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS   CD   CT2   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS   CD   CT3   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS   CD   OB    90.000    125.90  160.00   2.25760 ! ALLOW  PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OS   CT2  HA     60.000   109.5000 ! ALLOW PEP POL
+                ! adm jr. 4/05/91, for PRES CT1 from methyl acetate
+OS   CT3  HA     60.000   109.5000 ! ALLOW PEP POL
+                ! adm jr. 4/05/91, for PRES CT1 from methyl acetate
+S    CT2  CT1    58.000   112.5000 ! ALLOW   ALI SUL ION
+                ! as in expt.MeEtS & DALC crystal,  5/15/92
+S    CT2  CT2    58.000   114.5000 ! ALLOW   ALI SUL ION
+                ! expt. MeEtS,     3/26/92 (FL)
+S    CT2  CT3    58.000   114.5000 ! ALLOW   ALI SUL ION
+                ! expt. MeEtS,     3/26/92 (FL)
+S    CT2  HA     46.100   111.3000 ! ALLOW   ALI SUL ION
+                ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
+S    CT3  HA     46.100   111.3000 ! ALLOW   ALI SUL ION
+                ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
+SM   CT2  CT1    58.000   112.5000 ! ALLOW   ALI SUL ION
+                ! as in expt.MeEtS & DALC crystal,  5/15/92
+SM   CT2  CT2    58.000   112.5000 ! ALLOW   ALI SUL ION
+                ! as in expt.MeEtS & DALC crystal,  5/15/92
+SM   CT2  CT3    58.000   112.5000 ! ALLOW   ALI SUL ION
+                ! as in expt.MeEtS & DALC crystal,  5/15/92
+SM   CT2  HA     38.000   111.0000 ! ALLOW   ALI SUL ION
+                ! new S-S atom type 8/24/90
+SM   CT3  HA     38.000   111.0000 ! ALLOW   ALI SUL ION
+                ! new S-S atom type 8/24/90
+SM   SM   CT2    72.500   103.3000 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SM   SM   CT3    72.500   103.3000 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SS   CS   CT3    55.000   118.0000 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+SS   CS   HA     40.000   112.3000 ! ALLOW SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+
+DIHEDRALS
+!
+!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
+!
+!Kchi: kcal/mole
+!n: multiplicity
+!delta: degrees
+!
+!atom types             Kchi    n   delta
+!
+!Neutral N terminus
+NH2  CT1  C    O        0.0000  1     0.00
+NH2  CT1  C    NH1      0.0000  1     0.00 
+H    NH2  CT1  CT1      0.0000  1     0.00
+H    NH2  CT1  C        0.000   1     0.00
+H    NH2  CT1  HB       0.110   3     0.00   ! From LSN HC-NH2-CT2-HA
+H    NH2  CT1  CT2      0.110   3     0.00   ! From LSN HC-NH2-CT2-CT2
+H    NH2  CT1  CT3      0.110   3     0.00   ! From LSN HC-NH2-CT2-CT2
+!Heme to Sulfate (PSUL) link
+X    FE   SS   X        0.0000  4     0.00 ! guess
+                !adm jr., 7/01
+X    CS   SS   X        0.0000  3     0.20 ! guess
+                !from methanethiol, HS S CT3 HA
+                !adm jr., 7/01
+
+C    CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+C    CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+C    N    CP1  C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CA   CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89
+CA   CPT  CPT  CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CA   CT2  CT1  C        0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+CA   CY   CPT  CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+CA   NY   CPT  CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CC   CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CC   CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+CC   CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CC   CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c
+CD   CP1  N    C        0.0000  1   180.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CD   CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CD   CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c
+CE1  CE1  CT3  HA       0.0300  3     0.00 ! 
+		! for butene, yin/adm jr., 12/95
+CE2  CE1  CT2  CT3      0.5000  1   180.00 !
+                ! 1-butene, adm jr., 2/00 update
+CE2  CE1  CT2  CT3      1.3000  3   180.00 !
+		! 1-butene, adm jr., 2/00 update
+CE2  CE1  CT2  HA       0.1200  3     0.00 ! 
+		! for butene, yin/adm jr., 12/95
+CE2  CE1  CT3  HA       0.0500  3   180.00 ! 
+		! for propene, yin/adm jr., 12/95
+CP1  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP3  N    C        0.0000  3   180.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP3  N    CP1      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP3  NP   CP1      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    C    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    C    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1  C        0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1  CC       0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1  CP2      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  C        0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  CC       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  CD       0.0800  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  CP2      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPH2 NR1  CPH1 CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPH2 NR2  CPH1 CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPH2 NR3  CPH1 CPH1    12.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPT  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CPT  CPT  CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CPT  CPT  CY   CA       4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CPT  CPT  NY   CA       5.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CT1  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT1  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT1  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT1  CT2  CA   CA       0.2300  2   180.00 ! ALLOW   ARO ALI
+                ! ethylbenzene ethyl rotation, adm jr. 3/7/92
+CT1  CT2  CPH1 CPH1     0.2000  1     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT1  CT2  CPH1 CPH1     0.2700  2     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT1  CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT1  CT2  CY   CA       0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT1  CT2  CY   CPT      0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT1  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2  C    NH1  CT2      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2  C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2  C    NH1  CT3      1.6000  1     0.00 !  ALLOW PEP
+                ! from CT2  C    NH1  CT2, adm jr. 10/21/96
+CT2  C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! from CT2  C    NH1  CT2, adm jr. 10/21/96
+CT2  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 toluene and ethylbenzene
+CT2  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
+CT2  CPH1 NR2  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2
+CT2  CPH1 NR3  CPH2     2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+CT2  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT2  CT2  CPH1 CPH1     0.4000  1     0.00 ! ALLOW ARO
+                ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89
+CT2  CT2  CT2  CT2      0.1500  1     0.00 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92, butane trans/gauche
+CT2  CT2  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! from CT2  CT1  NH1  C, for lactams, adm jr.
+CT2  CY   CPT  CA       3.0000  2   180.00 ! ALLOW ARO
+                ! JWK
+CT2  CY   CPT  CPT      3.0000  2   180.00 ! ALLOW ARO
+                !JWK
+CT2  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  NH1  C    CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2  NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2  SM   SM   CT2      1.0000  1     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CT2  SM   SM   CT2      4.1000  2     0.00 ! ALLOW   ALI SUL ION
+                ! mp 6-311G** dimethyldisulfide,  3/26/92 (FL)
+CT2  SM   SM   CT2      0.9000  3     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CT3  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3  C    NH1  CT2      1.6000  1     0.00 !  ALLOW PEP
+                ! for acetylated GLY N-terminus, adm jr.
+CT3  C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! for acetylated GLY N-terminus, adm jr.
+CT3  C    NH1  CT3      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3  C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! toluene, adm jr., 3/7/92
+CT3  CE1  CE2  HE2      5.2000  2   180.00 ! 
+		! for propene, yin/adm jr., 12/95
+CT3  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
+CT3  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT3  CT2  CA   CA       0.2300  2   180.00 ! ALLOW   ARO ALI
+                ! ethylbenzene ethyl rotation, adm jr. 3/7/92
+CT3  CT2  CPH1 CPH1     0.2000  1     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3  CT2  CPH1 CPH1     0.2700  2     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3  CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3  CT2  CT2  CT2      0.1500  1     0.00 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92, butane trans/gauche
+CT3  CT2  CT2  CT3      0.1500  1     0.00 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92, butane trans/gauche
+CT3  CT2  CY   CA       0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT3  CT2  CY   CPT      0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT3  CT2  S    CT3      0.2400  1   180.00 ! ALOW    ALI SUL ION
+                ! expt. MeEtS,      3/26/92 (FL)
+CT3  CT2  S    CT3      0.3700  3     0.00 ! ALOW    ALI SUL ION
+                ! DTN 8/24/90
+CT3  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  NH1  C    CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3  NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3  S    CT2  CT2      0.2400  1   180.00 ! ALOW    ALI SUL ION
+                ! expt. MeEtS,      3/26/92 (FL)
+CT3  S    CT2  CT2      0.3700  3     0.00 ! ALOW    ALI SUL ION
+                ! expt. MeEtS,      3/26/92 (FL)
+CT3  SM   SM   CT3      1.0000  1     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CT3  SM   SM   CT3      4.1000  2     0.00 ! ALLOW   ALI SUL ION
+                ! mp 6-311G** dimethyldisulfide,   3/26/92 (FL)
+CT3  SM   SM   CT3      0.9000  3     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CY   CA   NY   CPT      5.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CY   CPT  CA   CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CY   CPT  CPT  CA      10.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+H    NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+H    NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+H    NH1  C    CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+H    NH1  C    CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+H    NH1  CT1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT1  CC       0.0000  1     0.00 ! ALLOW PEP POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+H    NH1  CT1  CD       0.0000  1     0.00 ! ALLOW PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+H    NH1  CT1  CT1      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT1  CT2      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT1  CT3      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT2  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT2  CC       0.0000  1     0.00 ! ALLOW PEP POL
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+H    NH1  CT2  CD       0.0000  1     0.00 ! ALLOW PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+H    NH1  CT2  CT2      0.0000  1     0.00 ! ALLOW PEP
+                ! from H    NH1  CT2  CT3, for lactams, adm jr.
+H    NH1  CT2  CT3      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH2  CC   CT1      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+H    NH2  CC   CT2      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+H    NH2  CC   CT3      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+H    NH2  CC   CP1      2.5000  2   180.00 ! ALLOW PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+H    NR1  CPH1 CPH1     1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/20/89
+H    NR1  CPH1 CT2      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
+H    NR1  CPH1 CT3      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
+H    NR3  CPH1 CPH1     1.4000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR3  CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
+H    NR3  CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
+H    NY   CA   CY       0.8000  2   180.00 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    NY   CPT  CA       0.8000  2   180.00 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    NY   CPT  CPT      0.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+H    OH1  CA   CA       0.9900  2   180.00 ! ALLOW   ARO ALC
+                ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92
+H    OH1  CT1  CT1      1.3300  1     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT1      0.1800  2     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT1      0.3200  3     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT3      1.3300  1     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT3      0.1800  2     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT3      0.3200  3     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT1      1.3000  1     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT1      0.3000  2     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT1      0.4200  3     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT2      1.3000  1     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT2      0.3000  2     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT2      0.4200  3     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT3      1.3000  1     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT3      0.3000  2     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT3      0.4200  3     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+HA   CA   CA   CA       3.5000  2   180.00 ! ALLOW ARO
+                ! adm jr., 10/02/89
+HA   CA   CA   CPT      3.5000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CA   CA   HA       2.5000  2   180.00 ! ALLOW ARO
+                ! ADM JR., 10/02/89
+HA   CA   CPT  CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! TRP (JES)
+HA   CA   CPT  CY       4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CA   CY   CPT      1.2000  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CA   CY   CT2      1.2000  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CA   NY   CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CA   NY   H        1.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CC   NH2  H        1.4000  2   180.00 !  ALLOW PEP POL
+                ! adm jr. 4/10/91, acetamide update
+HA   CP3  N    C        0.0000  3   180.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  N    CP1      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  NP   CP1      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+HA   CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
+HA   CT2  CY   CA       0.2500  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CT2  CY   CPT      0.2500  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CT2  NH1  C        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT2  NH1  H        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT2  S    CT3      0.2800  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+HA   CT3  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
+HA   CT3  CS   HA       0.1600  3     0.00 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT3  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+HA   CT3  NH1  C        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT3  NH1  H        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT3  S    CT2      0.2800  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+HA   CY   CA   CPT      1.2000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CY   CA   HA       1.2000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CY   CPT  CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CY   CPT  CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HE1  CE1  CE1  HE1      1.0000  2   180.00 ! 
+                ! 2-butene, adm jr., 8/98 update
+CT3  CE1  CE1  HE1      1.0000  2   180.00 !
+                ! 2-butene, adm jr., 8/98 update
+HE1  CE1  CE2  HE2      5.2000  2   180.00 ! 
+		! for propene, yin/adm jr., 12/95
+HE1  CE1  CT2  HA       0.0000  3     0.00
+		! butene, adm jr., 2/00 update
+HE1  CE1  CT2  CT3      0.1200  3     0.00 ! 
+		! for butene, yin/adm jr., 12/95
+HE1  CE1  CT3  HA       0.0000  3     0.00
+		! butene, adm jr., 2/00 update
+HE2  CE2  CE1  CT2      5.2000  2   180.00 ! 
+		! for butene, yin/adm jr., 12/95
+HE2  CE2  CE1  CPB      5.2000  2   180.00 !
+                ! for vinyl, from butene, yin/adm jr., 12/95
+HB   CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  N    CP3      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  NP   CP3      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CT1  NH1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  NH1  H        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  NH1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  NH1  H        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3  NH1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3  NH1  H        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HC   NH2  CT2  CT2       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral lysine
+HC   NH2  CT2  HA       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral lysine
+HC   NH2  CT2  HB       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral glycine, adm jr.
+HC   NH2  CT2  CD       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral glycine, adm jr.
+HC   NP   CP1  C        0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  CC       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  CD       0.0800  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  CP2      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  HB       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP3  CP2      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP3  HA       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HP   CA   CA   CA       4.2000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 benzene
+HP   CA   CA   CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CA   CA   CT2      4.2000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 toluene and ethylbenzene
+HP   CA   CA   CT3      4.2000  2   180.00 ! ALLOW   ARO
+                ! toluene, adm jr., 3/7/92
+HP   CA   CA   HP       2.4000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 benzene
+HP   CA   CPT  CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK indole 05/14/91
+HP   CA   CPT  CY       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CA   CY   CPT      2.0000  2   180.00 ! ALLOW ARO
+                !adm jr., 12/30/91, for jwk
+HP   CA   CY   CT2      1.2000  2   180.00 ! ALLOW ARO
+                ! JWK indole 05/14/91
+HP   CA   NY   CPT      2.0000  2   180.00 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HP   CA   NY   H        0.4000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CY   CA   HP       1.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CY   CPT  CA       2.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CY   CPT  CPT      2.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HR1  CPH1 CPH1 CT2      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH1 CPH1 CT3      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH1 CPH1 HR1      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90, his
+HR1  CPH1 NR3  CPH2     2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH1 NR3  H        3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2 NR1  CPH1     3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2 NR1  H        1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2 NR2  CPH1     3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR2  CPH2 NR3  CPH1     3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR2  CPH2 NR3  H        0.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90, YES, 0.0
+HR3  CPH1 CPH1 CT2      2.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 CPH1 CT3      2.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 CPH1 HR3      2.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR1  H        1.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR2  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS   S    CT2  CT1      0.2400  1     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT2  CT1      0.1500  2     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT2  CT1      0.2700  3     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT2  CT3      0.2400  1     0.00 ! ALLOW   ALI SUL ION
+                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS   S    CT2  CT3      0.1500  2     0.00 ! ALLOW   ALI SUL ION
+                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS   S    CT2  CT3      0.2700  3     0.00 ! ALLOW   ALI SUL ION
+                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS   S    CT2  HA       0.2000  3     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT3  HA       0.2000  3     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+N    C    CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  HB       0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  CT1      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  CT2      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  CT3      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  HB       0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT2  HB       0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT3  HA       0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+NH1  C    CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  HB       0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CT1  CT1      0.0000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1  C    CT1  CT2      0.0000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1  C    CT1  CT3      0.0000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1  C    CT1  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  C    CT1  NH1      0.6000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH1  C    CT2  CT2      0.0000  1     0.00 !   ALLOW PEP
+                ! from NH1  C    CT1  CT2, for lactams, adm jr.
+NH1  C    CT2  HA       0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+NH1  C    CT2  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  C    CT2  NH1      0.6000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH1  C    CT3  HA       0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+NH1  CT1  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  CT2  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  HB       0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CT2  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+NH3  CT1  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH3  CT1  C    NH1      0.6000  1     0.00 ! ALLOW PEP PRO
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH3  CT1  CC   NH2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+NH3  CT2  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH3  CT2  C    NH1      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! adm jr. 3/24/92, for PRES GLYP
+NH3  CT2  CC   NH2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+NP   CP1  C    N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  C    NH1      0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CC   NH2      0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NR1  CPH1 CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
+NR1  CPH1 CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
+NR1  CPH1 CPH1 HR3      3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR1  CPH1 CT2  CT1      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT2  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT3  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH2 NR2  CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1 CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
+NR2  CPH1 CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
+NR2  CPH1 CPH1 HR3      3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR2  CPH1 CPH1 NR1     14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1 CT2  CT1      0.1900  3     0.00 ! ALLOW ARO
+                ! HIS CB-CG TORSION,
+NR2  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
+                ! HIS CB-CG TORSION,
+NR2  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
+                ! HIS CB-CG TORSION,
+NR2  CPH1 CT2  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR2  CPH1 CT3  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR2  CPH2 NR1  CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH2 NR1  H        1.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR3  CPH1 CPH1 CT2      2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CPH1 CT3      2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CPH1 HR1      2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CPH1 NR3     12.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CT2  CT1      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT2  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT3  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH2 NR3  CPH1    12.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR3  CPH2 NR3  H        1.4000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NY   CA   CY   CPT      4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CA   CY   CT2      3.5000  2   180.00 ! ALLOW ARO
+                ! JWK
+NY   CA   CY   HA       3.5000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+NY   CA   CY   HP       3.5000  2   180.00 ! ALLOW   ARO
+                ! JWK indole 05/14/91
+NY   CPT  CA   CA       2.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CPT  CA   HA       4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+NY   CPT  CA   HP       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CPT  CPT  CA      10.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CPT  CPT  CY       5.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+O    C    CP1  CP2      0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  HB       0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CT1  CT1      1.4000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O    C    CT1  CT2      1.4000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O    C    CT1  CT3      1.4000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O    C    CT1  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT1  NH1      0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT1  NH3      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! Backbone parameter set made complete RLD 8/8/90
+O    C    CT2  CT2      1.4000  1     0.00 !   ALLOW PEP
+                ! from O    C    CT1  CT2, for lactams, adm jr.
+O    C    CT2  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    C    CT2  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT2  NH1      0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT2  NH3      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! Backbone parameter set made complete RLD 8/8/90
+O    C    CT3  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    C    NH1  H        2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    CC   CP1  CP2      0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  HB       0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CT2  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+O    CC   NH2  H        1.4000  2   180.00 !  ALLOW PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+OB   CD   OS   CT2      0.9650  1   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OB   CD   OS   CT2      3.8500  2   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OB   CD   OS   CT3      0.9650  1   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OB   CD   OS   CT3      3.8500  2   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OC   CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! adm jr. 8/27/91, phenoxide
+OC   CA   CA   HP       4.2000  2   180.00 ! ALLOW   ARO
+                ! adm jr. 8/27/91, phenoxide
+OC   CC   CP1  CP2      0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CP1  HB       0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CP1  N        0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CP1  NP       0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CT1  NH3      3.2000  2   180.00 ! ALLOW PEP PRO
+                ! adm jr. 4/17/94, zwitterionic glycine
+OC   CC   CT2  NH3      3.2000  2   180.00 ! ALLOW PEP PRO
+                ! adm jr. 4/17/94, zwitterionic glycine
+OH1  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 phenol
+OH1  CA   CA   HP       4.2000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 phenol
+S    CT2  CT2  HA       0.0100  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+SM   CT2  CT2  HA       0.0100  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+SM   SM   CT2  CT1      0.3100  3     0.00 ! ALLOW  SUL ALI
+                ! S-S for cys-cys, dummy parameter for now ... DTN  9/04/90
+SM   SM   CT2  CT2      0.3100  3     0.00 ! ALLOW  SUL ALI
+                ! S-S for cys-cys, dummy parameter for now ... DTN  9/04/90
+SM   SM   CT2  HA       0.1580  3     0.00 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SM   SM   CT3  HA       0.1580  3     0.00 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SS   CS   CT3  HA       0.1500  3     0.00 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+!X    C    C    X        4.0000  2   180.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    C    NC2  X        2.2500  2   180.00 ! ALLOW   PEP POL ARO
+                ! 9.0->2.25 GUANIDINIUM (KK)
+X    CD   OH1  X        2.0500  2   180.00 ! ALLOW   PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier
+X    CD   OS   X        2.0500  2   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CE1  CE1  X        0.1500  1     0.00
+                ! 2-butene, adm jr., 2/00 update
+X    CE1  CE1  X        8.5000  2   180.00
+                ! 2-butene, adm jr., 2/00 update
+X    CE2  CE2  X        4.9000  2   180.00 ! 
+		! for ethene, yin/adm jr., 12/95
+X    CP1  C    X        0.0000  6   180.00 ! ALLOW   POL PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CP1  CC   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! changed to 0.0 RLD 5/19/92
+X    CP1  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+X    CP1  CP2  X        0.1400  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CP2  CP2  X        0.1600  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CP3  CP2  X        0.1400  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CPA  CPB  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+X    CPA  CPM  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+X    CPB  CE1  X        3.0000  2   180.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    CPB  CPB  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+X    CPB  CT2  X        0.0000  6     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    CPB  CT3  X        0.0000  6     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    CPT  CPT  X        0.0000  2   180.00 ! ALLOW   ARO
+                ! JWK indole 05/14/91
+X    CT1  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
+                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X    CT1  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT1  CT1  X        0.2000  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT1  CT2  X        0.2000  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT1  CT3  X        0.2000  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT1  NH3  X        0.1000  3     0.00 ! ALLOW   ALI POL
+                ! 0.715->0.10 METHYLAMMONIUM (KK)
+X    CT1  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
+                ! EMB  11/21/89 methanol vib fit
+X    CT1  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT2  CA   X        0.0000  6     0.00 ! ALLOW   ALI ARO
+                ! toluene, adm jr., 3/7/92
+X    CT2  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
+                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X    CT2  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT2  CT2  X        0.1950  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT2  CT3  X        0.1600  3     0.00 ! ALLOW   ALI
+                ! rotation barrier in Ethane (SF)
+X    CT2  NC2  X        0.0000  6   180.00 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+X    CT2  NH3  X        0.1000  3     0.00 ! ALLOW   ALI POL
+                ! 0.715->0.10 METHYLAMMONIUM (KK)
+X    CT2  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
+                ! EMB  11/21/89 methanol vib fit
+X    CT2  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT3  CA   X        0.0000  6     0.00 ! ALLOW   ALI ARO
+                ! toluene, adm jr., 3/7/92
+X    CT3  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
+                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X    CT3  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT3  CT3  X        0.1550  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT3  NC2  X        0.0000  6   180.00 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+X    CT3  NH2  X        0.1100  3     0.00 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+X    CT3  NH3  X        0.0900  3     0.00 ! ALLOW   ALI POL
+                ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92
+X    CT3  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
+                ! EMB  11/21/89 methanol vib fit
+X    CT3  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    FE   CM   X        0.0500  4     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): ligands (KK 05/13/91)
+X    FE   NPH  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only (KK 05/13/91)
+X    FE   NR2  X        0.0500  4     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): from param19.inp
+X    FE   OM   X        0.0000  4     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): ligands (KK 05/13/91)
+X    NPH  CPA  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+
+IMPROPER
+!
+!V(improper) = Kpsi(psi - psi0)**2
+!
+!Kpsi: kcal/mole/rad**2
+!psi0: degrees
+!note that the second column of numbers (0) is ignored
+!
+!atom types           Kpsi                   psi0
+!
+CPB  CPA  NPH  CPA    20.8000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB  X    X    CE1    90.0000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  X    X    CPB    90.0000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  X    X    CPB    90.0000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+!HA   C    C    HA     20.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK, from propene (JCS))
+HA   CPA  CPA  CPM    29.4000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+!HA   CPB  C    C      20.0000         0      0.0000 ! ALLOW HEM ARO
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+!HA   HA   C    C      20.0000         0    180.0000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK, from propene (JCS))
+HE2  HE2  CE2  CE2     3.0            0      0.00   ! 
+		! for ethene, yin/adm jr., 12/95
+HR1  NR1  NR2  CPH2    0.5000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+HR1  NR2  NR1  CPH2    0.5000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+HR3  CPH1 NR1  CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR2  CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR3  CPH1    1.0000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  NR1  CPH1 CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  NR2  CPH1 CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+N    C    CP1  CP3     0.0000         0      0.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+NC2  X    X    C      40.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! 5.75->40.0 GUANIDINIUM (KK)
+NH1  X    X    H      20.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! NMA Vibrational Modes (LK)
+NH2  X    X    H       4.0000         0      0.0000 ! ALLOW   POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+NPH  CPA  CPA  FE    137.4000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPA  CPB  CPB    40.6000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPA  CPM  CPA    18.3000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPM  CPB  CPA    32.7000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1  CPH1 CPH2 H       0.4500         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+NR1  CPH2 CPH1 H       0.4500         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+NR3  CPH1 CPH2 H       1.2000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH2 CPH1 H       1.2000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NY   CA   CY   CPT   100.0000         0      0.0000 ! ALLOW ARO
+                !adm jr., 5/15/91,  indole 3-21G HE1 out-of-plane surf.
+O    CP1  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+O    CT1  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    CT2  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    CT3  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    HA   NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+O    N    CT2  CC    120.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+O    NH2  CP1  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+O    NH2  CT1  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    NH2  CT2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    NH2  CT3  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    NH2  HA   CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+O    X    X    C     120.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! NMA Vibrational Modes (LK)
+OB   X    X    CD    100.0000         0      0.0000 ! ALLOW   ALC ARO POL
+                ! adm jr., 10/17/90, acetic acid vibrations
+OC   X    X    CC     96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+CC   X    X    CT1    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+CC   X    X    CT2    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+CC   X    X    CT3    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+
+CMAP
+! 2D grid correction data.  The following surfaces are the correction
+! to the CHARMM22 phi, psi alanine, proline and glycine dipeptide surfaces.
+! Use of CMAP requires generation with the topology file containing the
+! CMAP specifications along with version 31 or later of CHARMM.  Note that
+! use of "skip CMAP" yields the charmm22 energy surfaces.
+!
+! references
+!MacKerell, A.D., Jr., Feig, M., Brooks, C.L., III, Accurate Treatment of
+!Protein Backbone Conformational Energetics in Empirical Force Fields, Submitted
+!for publication.
+
+!MacKerell, A.D., Jr., Feig, M., Brooks, C.L., III, Improved Treatment of the 
+!Protein Backbone in Empirical Force Fields, Journal of the American Chemical
+!Society, In Press.
+
+
+! alanine map
+C    NH1  CT1  C    NH1  CT1  C    NH1   24
+
+!-180
+0.126790 0.768700 0.971260 1.250970 2.121010
+2.695430 2.064440 1.764790 0.755870 -0.713470
+0.976130 -2.475520 -5.455650 -5.096450 -5.305850
+-3.975630 -3.088580 -2.784200 -2.677120 -2.646060
+-2.335350 -2.010440 -1.608040 -0.482250
+
+!-165
+-0.802290 1.377090 1.577020 1.872290 2.398990
+2.461630 2.333840 1.904070 1.061460 0.518400
+-0.116320 -3.575440 -5.284480 -5.160310 -4.196010
+-3.276210 -2.715340 -1.806200 -1.101780 -1.210320
+-1.008810 -0.637100 -1.603360 -1.776870
+
+!-150
+-0.634810 1.156210 1.624350 2.047200 2.653910
+2.691410 2.296420 1.960450 1.324930 2.038290
+-1.151510 -3.148610 -4.058280 -4.531850 -3.796370
+-2.572090 -1.727250 -0.961410 -0.282910 -0.479120
+-1.039340 -1.618060 -1.725460 -1.376360
+
+!-135
+0.214000 1.521370 1.977440 2.377950 2.929470
+2.893410 2.435810 2.162970 1.761500 1.190090
+-1.218610 -2.108900 -2.976100 -3.405340 -2.768440
+-1.836030 -0.957950 0.021790 -0.032760 -0.665880
+-1.321170 -1.212320 -0.893170 -0.897040
+
+!-120
+0.873950 1.959160 2.508990 2.841100 3.698960
+3.309330 2.614300 2.481720 2.694660 1.082440
+-0.398320 -1.761800 -2.945110 -3.294690 -2.308300
+-0.855480 -0.087320 0.439040 0.691880 -0.586330
+-1.027210 -0.976640 -0.467580 0.104020
+
+!-105
+1.767380 2.286650 2.818030 3.065500 3.370620
+3.397440 2.730310 2.878790 2.542010 1.545240
+-0.092150 -1.694440 -2.812310 -2.802430 -1.856360
+-0.306240 -0.122440 0.444680 0.810150 -0.058630
+-0.270290 -0.178830 0.202360 0.493810
+
+!-90
+1.456010 2.743180 2.589450 3.046230 3.451510
+3.319160 3.052900 3.873720 2.420650 0.949100
+0.008370 -1.382980 -2.138930 -2.087380 -1.268300
+-0.494370 0.267580 0.908250 0.537520 0.306260
+0.069540 0.097460 0.263060 0.603220
+
+!-75
+1.396790 3.349090 2.180920 2.942960 3.814070
+3.675800 3.555310 3.887290 2.101260 -0.190940
+-0.732240 -1.382040 -0.673880 -0.817390 -0.826980
+-0.111800 0.053710 0.296400 0.692240 0.428960
+-0.036100 -0.033820 -0.194300 0.400210
+
+!-60
+0.246650 1.229980 1.716960 3.168570 4.208190
+4.366860 4.251080 3.348110 0.997540 -1.287540
+-1.179900 -0.684300 -0.853660 -1.158760 -0.347550
+0.114810 0.242800 0.322420 0.370140 -0.374950
+-0.676940 -1.323430 -1.366650 -0.218770
+
+!-45
+-1.196730 0.078060 2.347410 4.211350 5.376000
+5.364940 4.355200 2.436510 0.408470 -0.590840
+-0.435960 -0.501210 -0.822230 -0.607210 0.057910
+0.246580 -0.070570 0.379430 0.247770 -0.571680
+-1.282910 -1.715770 -1.839820 -1.987110
+
+!-30
+-1.174720 1.067030 4.180460 6.741610 6.070770
+4.781470 2.758340 1.295810 0.571150 -0.196480
+0.251860 -0.732140 1.289360 1.497590 1.890550
+2.198490 0.169290 0.534000 0.331780 -1.276320
+-2.550070 -3.312150 -3.136670 -2.642260
+
+!-15
+0.293590 5.588070 3.732620 3.217620 3.272450
+2.492320 1.563700 1.356760 0.831410 0.630170
+1.591970 0.821920 0.486070 0.715760 0.996020
+1.591580 -0.367400 0.181770 -0.613920 -2.267900
+-3.516460 -3.597700 -3.043340 -1.765020
+
+!0
+2.832310 0.787990 0.323280 0.479230 0.628600
+0.976330 1.238750 1.671950 1.645480 2.520340
+1.606970 0.776350 0.119780 0.070390 0.121170
+-1.569230 -1.213010 -1.846360 -2.744510 -3.792530
+-3.934880 -3.615930 -2.675750 -0.924170
+
+!15
+-0.778340 -1.912680 -2.052140 -1.846280 -1.047430
+0.183400 1.682950 2.223500 1.358370 2.448660
+1.436920 0.678570 -0.237060 -0.535320 -0.790380
+-2.182580 -3.251140 -4.195110 -4.269270 -3.908210
+-3.455620 -2.773970 1.755370 0.313410
+
+!30
+-2.963810 -3.483730 -3.517080 -2.724860 -1.405510
+0.336200 1.428450 1.394630 0.970370 2.462720
+1.522430 0.553620 -0.407380 -1.482950 -3.613920
+-4.159810 -4.945580 -4.784040 -3.764540 -2.959140
+-1.963850 -1.071260 -1.599580 -2.445320
+
+!45
+-4.029070 -3.932660 -3.558480 -2.513980 -1.037320
+0.362000 0.814380 0.754110 0.502370 1.903420
+0.770220 -0.416420 -3.286310 -3.875270 -4.907800
+-5.704430 -5.645660 -4.396040 -2.865450 -2.368170
+-2.860490 -3.416560 -3.666490 -3.859070
+
+!60
+-3.338270 -2.960220 -2.311700 -1.272890 -0.246470
+0.722610 0.668070 0.438130 2.395330 1.632470
+-2.041450 -3.218100 -3.915080 -4.852510 -5.696500
+-6.314370 -5.683690 -4.170620 -3.141000 -3.508820
+-3.756430 -3.640810 -3.640430 -3.550690
+
+!75
+-2.244860 -1.632100 -1.000640 -0.170440 0.526440
+0.823710 0.517140 -0.013120 -0.370910 -1.213720
+-2.305650 -3.420580 -4.484960 -5.693140 -6.199150
+-6.253870 -5.211310 -4.174380 -3.685150 -4.151360
+-4.161970 -3.725150 -3.715310 -2.606760
+
+!90
+-1.720840 -1.177830 -0.428430 0.277730 0.807900
+0.803260 0.482510 -0.336900 -0.786270 -1.774070
+-2.793220 -3.828560 -5.211800 -6.636850 -6.989940
+-6.108800 -5.452410 -3.911450 -4.321000 -4.587240
+-4.102610 -3.772820 -3.157300 -2.648390
+
+!105
+-1.850640 -1.092420 -0.445020 0.128490 1.005520
+0.884820 0.485850 -0.218470 -0.857670 -1.682330
+-3.014400 -4.481110 -6.053510 -6.865400 -6.871130
+-5.728240 -3.912230 -4.802110 -5.034640 -4.715990
+-4.601080 -4.086220 -3.274630 -2.410940
+
+!120
+-1.969230 -1.116650 -0.540250 -0.150330 0.763520
+1.038890 0.758480 0.313530 -0.333050 -1.872770
+-3.366270 -5.008260 -6.124810 -7.034830 -6.724320
+-3.700200 -4.510620 -5.185650 -5.361620 -4.847490
+-4.444320 -4.004260 -3.415720 -2.751230
+
+!135
+-2.111250 -1.168960 -0.322790 -0.006920 0.316660
+1.086270 0.939170 0.625340 -0.166360 -1.830310
+-3.469470 -4.946030 -6.112560 -1.915580 -4.047310
+-4.996740 -4.996730 -4.842690 -4.886620 -4.300540
+-4.494620 -4.442210 -4.163570 -3.183510
+
+!150
+-1.757590 -0.403620 0.023920 0.362390 0.634520
+1.264920 1.361360 0.948420 -0.073680 -1.483560
+-3.152820 1.835120 -1.762860 -5.093660 -5.744830
+-5.390070 -4.783930 -4.190630 -4.115420 -4.042280
+-4.125570 -4.028550 -4.026100 -2.937910
+
+!165
+-0.810590 -0.071500 0.378890 0.543310 1.277880
+1.641310 1.698840 1.519950 0.631950 -1.088670
+-2.736530 -0.735240 -4.563830 -6.408350 -5.889450
+-5.141750 -4.194970 -3.666490 -3.843450 -3.818830
+-3.826180 -3.596820 -2.994790 -2.231020
+
+! alanine before proline map
+C    NH1  CT1  C    NH1  CT1  C    N     24
+
+!-180
+0.126790 0.768700 0.971260 1.250970 2.121010
+2.695430 2.064440 1.764790 0.755870 -0.713470
+0.976130 -2.475520 -5.455650 -5.096450 -5.305850
+-3.975630 -3.088580 -2.784200 -2.677120 -2.646060
+-2.335350 -2.010440 -1.608040 -0.482250
+
+!-165
+-0.802290 1.377090 1.577020 1.872290 2.398990
+2.461630 2.333840 1.904070 1.061460 0.518400
+-0.116320 -3.575440 -5.284480 -5.160310 -4.196010
+-3.276210 -2.715340 -1.806200 -1.101780 -1.210320
+-1.008810 -0.637100 -1.603360 -1.776870
+
+!-150
+-0.634810 1.156210 1.624350 2.047200 2.653910
+2.691410 2.296420 1.960450 1.324930 2.038290
+-1.151510 -3.148610 -4.058280 -4.531850 -3.796370
+-2.572090 -1.727250 -0.961410 -0.282910 -0.479120
+-1.039340 -1.618060 -1.725460 -1.376360
+
+!-135
+0.214000 1.521370 1.977440 2.377950 2.929470
+2.893410 2.435810 2.162970 1.761500 1.190090
+-1.218610 -2.108900 -2.976100 -3.405340 -2.768440
+-1.836030 -0.957950 0.021790 -0.032760 -0.665880
+-1.321170 -1.212320 -0.893170 -0.897040
+
+!-120
+0.873950 1.959160 2.508990 2.841100 3.698960
+3.309330 2.614300 2.481720 2.694660 1.082440
+-0.398320 -1.761800 -2.945110 -3.294690 -2.308300
+-0.855480 -0.087320 0.439040 0.691880 -0.586330
+-1.027210 -0.976640 -0.467580 0.104020
+
+!-105
+1.767380 2.286650 2.818030 3.065500 3.370620
+3.397440 2.730310 2.878790 2.542010 1.545240
+-0.092150 -1.694440 -2.812310 -2.802430 -1.856360
+-0.306240 -0.122440 0.444680 0.810150 -0.058630
+-0.270290 -0.178830 0.202360 0.493810
+
+!-90
+1.456010 2.743180 2.589450 3.046230 3.451510
+3.319160 3.052900 3.873720 2.420650 0.949100
+0.008370 -1.382980 -2.138930 -2.087380 -1.268300
+-0.494370 0.267580 0.908250 0.537520 0.306260
+0.069540 0.097460 0.263060 0.603220
+
+!-75
+1.396790 3.349090 2.180920 2.942960 3.814070
+3.675800 3.555310 3.887290 2.101260 -0.190940
+-0.732240 -1.382040 -0.673880 -0.817390 -0.826980
+-0.111800 0.053710 0.296400 0.692240 0.428960
+-0.036100 -0.033820 -0.194300 0.400210
+
+!-60
+0.246650 1.229980 1.716960 3.168570 4.208190
+4.366860 4.251080 3.348110 0.997540 -1.287540
+-1.179900 -0.684300 -0.853660 -1.158760 -0.347550
+0.114810 0.242800 0.322420 0.370140 -0.374950
+-0.676940 -1.323430 -1.366650 -0.218770
+
+!-45
+-1.196730 0.078060 2.347410 4.211350 5.376000
+5.364940 4.355200 2.436510 0.408470 -0.590840
+-0.435960 -0.501210 -0.822230 -0.607210 0.057910
+0.246580 -0.070570 0.379430 0.247770 -0.571680
+-1.282910 -1.715770 -1.839820 -1.987110
+
+!-30
+-1.174720 1.067030 4.180460 6.741610 6.070770
+4.781470 2.758340 1.295810 0.571150 -0.196480
+0.251860 -0.732140 1.289360 1.497590 1.890550
+2.198490 0.169290 0.534000 0.331780 -1.276320
+-2.550070 -3.312150 -3.136670 -2.642260
+
+!-15
+0.293590 5.588070 3.732620 3.217620 3.272450
+2.492320 1.563700 1.356760 0.831410 0.630170
+1.591970 0.821920 0.486070 0.715760 0.996020
+1.591580 -0.367400 0.181770 -0.613920 -2.267900
+-3.516460 -3.597700 -3.043340 -1.765020
+
+!0
+2.832310 0.787990 0.323280 0.479230 0.628600
+0.976330 1.238750 1.671950 1.645480 2.520340
+1.606970 0.776350 0.119780 0.070390 0.121170
+-1.569230 -1.213010 -1.846360 -2.744510 -3.792530
+-3.934880 -3.615930 -2.675750 -0.924170
+
+!15
+-0.778340 -1.912680 -2.052140 -1.846280 -1.047430
+0.183400 1.682950 2.223500 1.358370 2.448660
+1.436920 0.678570 -0.237060 -0.535320 -0.790380
+-2.182580 -3.251140 -4.195110 -4.269270 -3.908210
+-3.455620 -2.773970 1.755370 0.313410
+
+!30
+-2.963810 -3.483730 -3.517080 -2.724860 -1.405510
+0.336200 1.428450 1.394630 0.970370 2.462720
+1.522430 0.553620 -0.407380 -1.482950 -3.613920
+-4.159810 -4.945580 -4.784040 -3.764540 -2.959140
+-1.963850 -1.071260 -1.599580 -2.445320
+
+!45
+-4.029070 -3.932660 -3.558480 -2.513980 -1.037320
+0.362000 0.814380 0.754110 0.502370 1.903420
+0.770220 -0.416420 -3.286310 -3.875270 -4.907800
+-5.704430 -5.645660 -4.396040 -2.865450 -2.368170
+-2.860490 -3.416560 -3.666490 -3.859070
+
+!60
+-3.338270 -2.960220 -2.311700 -1.272890 -0.246470
+0.722610 0.668070 0.438130 2.395330 1.632470
+-2.041450 -3.218100 -3.915080 -4.852510 -5.696500
+-6.314370 -5.683690 -4.170620 -3.141000 -3.508820
+-3.756430 -3.640810 -3.640430 -3.550690
+
+!75
+-2.244860 -1.632100 -1.000640 -0.170440 0.526440
+0.823710 0.517140 -0.013120 -0.370910 -1.213720
+-2.305650 -3.420580 -4.484960 -5.693140 -6.199150
+-6.253870 -5.211310 -4.174380 -3.685150 -4.151360
+-4.161970 -3.725150 -3.715310 -2.606760
+
+!90
+-1.720840 -1.177830 -0.428430 0.277730 0.807900
+0.803260 0.482510 -0.336900 -0.786270 -1.774070
+-2.793220 -3.828560 -5.211800 -6.636850 -6.989940
+-6.108800 -5.452410 -3.911450 -4.321000 -4.587240
+-4.102610 -3.772820 -3.157300 -2.648390
+
+!105
+-1.850640 -1.092420 -0.445020 0.128490 1.005520
+0.884820 0.485850 -0.218470 -0.857670 -1.682330
+-3.014400 -4.481110 -6.053510 -6.865400 -6.871130
+-5.728240 -3.912230 -4.802110 -5.034640 -4.715990
+-4.601080 -4.086220 -3.274630 -2.410940
+
+!120
+-1.969230 -1.116650 -0.540250 -0.150330 0.763520
+1.038890 0.758480 0.313530 -0.333050 -1.872770
+-3.366270 -5.008260 -6.124810 -7.034830 -6.724320
+-3.700200 -4.510620 -5.185650 -5.361620 -4.847490
+-4.444320 -4.004260 -3.415720 -2.751230
+
+!135
+-2.111250 -1.168960 -0.322790 -0.006920 0.316660
+1.086270 0.939170 0.625340 -0.166360 -1.830310
+-3.469470 -4.946030 -6.112560 -1.915580 -4.047310
+-4.996740 -4.996730 -4.842690 -4.886620 -4.300540
+-4.494620 -4.442210 -4.163570 -3.183510
+
+!150
+-1.757590 -0.403620 0.023920 0.362390 0.634520
+1.264920 1.361360 0.948420 -0.073680 -1.483560
+-3.152820 1.835120 -1.762860 -5.093660 -5.744830
+-5.390070 -4.783930 -4.190630 -4.115420 -4.042280
+-4.125570 -4.028550 -4.026100 -2.937910
+
+!165
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+-0.741980 -1.115010 -1.229250 -1.103680 -0.742430
+-1.973970 -1.070020 -1.802220 -2.712770 -3.624130
+-4.537100 -4.619970 -4.310890 -3.318290
+
+!15
+-3.997710 -5.408360 -5.588080 -5.992270 -5.330320
+-3.602550 -1.818040 -0.484520 -0.914150 -1.735900
+-0.348980 -0.871900 -1.231660 -1.164620 -3.086210
+-2.405980 -2.312640 -3.011480 -2.843330 -2.596640
+-2.828500 -2.676110 0.082550 -2.046000
+
+!30
+-5.710850 -6.424880 -6.428460 -5.844860 -4.731110
+-3.040880 -1.346820 -0.837700 -0.909150 -1.222610
+0.128810 -0.603790 -1.231370 -3.594720 -3.181640
+-3.336010 -3.313450 -3.017700 -1.833540 -0.904940
+-0.729200 -0.974400 -2.788600 -4.434060
+
+!45
+-6.754940 -6.613030 -6.128530 -5.207530 -4.094860
+-2.751370 -1.561900 -1.121840 -0.925490 -1.455400
+-2.112940 -3.009910 -3.688580 -3.735160 -4.237410
+-4.558570 -3.892650 -2.037170 -0.536700 -0.526660
+-1.708710 -2.714090 -4.362190 -5.850030
+
+!60
+-6.188070 -5.565810 -4.821040 -4.008100 -2.948140
+-2.431360 -1.337310 -1.002930 -0.877560 -1.453990
+-2.495430 -3.374140 -3.796280 -4.666260 -4.993340
+-3.687830 -2.962910 -1.119790 -1.094850 -2.067520
+-2.683230 -4.000820 -4.878940 -5.456080
+
+!75
+-4.986080 -3.970600 -3.347950 -2.659400 -1.892510
+-1.607440 -1.312730 -1.269930 -0.756620 -1.859410
+-2.986660 -3.675410 -5.708500 -5.536170 -4.492140
+-3.715530 -1.945510 -1.105500 -1.664160 -2.345360
+-3.228630 -3.892550 -4.485310 -4.995210
+
+!90
+-3.879190 -2.939990 -2.420970 -1.794480 -1.141350
+-1.020680 -1.065550 -0.971340 -1.139090 -1.898510
+-2.864390 -4.359900 -5.446890 -4.981430 -4.181160
+-2.808170 -0.971860 -1.452040 -1.975250 -2.406460
+-3.040850 -3.611370 -3.902110 -3.713610
+
+!105
+-2.793280 -2.412680 -1.959970 -1.401500 -0.950190
+-0.540540 -0.467320 -0.633810 -0.893140 -1.695490
+-2.776760 -4.255190 -4.662850 -4.448210 -3.332800
+-2.567680 -1.195390 -1.681850 -1.951490 -2.266680
+-2.626630 -3.013710 -3.178150 -3.079570
+
+!120
+-2.330190 -1.914850 -1.601800 -1.068330 -0.661220
+-0.297950 -0.173830 -0.158900 -0.553910 -1.455320
+-2.394430 -3.215190 -3.975820 -3.783210 -3.014390
+-0.975570 -1.358170 -1.289220 -1.435540 -1.705860
+-1.970070 -2.364070 -2.596140 -2.593790
+
+!135
+-1.796120 -1.465530 -1.267450 -0.880610 -0.288370
+-0.055650 0.100910 -0.207560 -0.758950 -1.718060
+-2.220710 -2.435890 -4.372310 0.338010 -1.062570
+-1.337360 -1.020630 -0.851590 -0.801350 -0.886880
+-1.567160 -1.803720 -2.143020 -2.117750
+
+!150
+-1.263610 -0.710760 -0.794980 -0.563330 -0.339050
+-0.092820 0.033160 0.000490 -0.628990 -1.664160
+-2.225630 -2.949180 0.753400 -1.546500 -2.165440
+-1.626260 -0.887080 -0.290670 -0.054220 -1.642540
+-1.119780 -1.656770 -1.665900 -1.482430
+
+!165
+-0.684660 -0.477660 -0.348750 -0.462500 -0.271890
+-0.000430 0.196710 0.180860 -0.410680 -1.810120
+-2.675640 1.822690 -1.636020 -3.153350 -2.780320
+-1.715700 -0.534910 0.258100 0.329180 -0.126160
+-0.940260 -1.319240 -0.990850 -0.896700
+
+! glycine before proline map: use glycine map
+C    NH1  CT2  C    NH1  CT2  C    N   24
+
+!-180
+-0.549160 -0.535500 -0.588110 -0.754620 -0.679290
+-0.038150 0.298460 0.326040 -0.375610 -1.704360
+-3.061280 -3.956460 -3.576280 -1.038930 2.012450
+-1.714610 -0.377660 0.317310 0.294580 -0.042920
+-0.676620 -0.744600 -0.586590 -0.554770
+
+!-165
+-0.709450 -0.896700 -0.990850 -1.319240 -0.940260
+-0.126160 0.329180 0.258100 -0.534910 -1.715700
+-2.780320 -3.153350 -1.636020 1.822690 -2.675640
+-1.810120 -0.410680 0.180860 0.196710 -0.000430
+-0.271890 -0.462500 -0.348750 -0.477660
+
+!-150
+-1.224850 -1.482430 -1.665900 -1.656770 -1.119780
+-1.642540 -0.054220 -0.290670 -0.887080 -1.626260
+-2.165440 -1.546500 0.753400 -2.949180 -2.225630
+-1.664160 -0.628990 0.000490 0.033160 -0.092820
+-0.339050 -0.563330 -0.794980 -0.710760
+
+!-135
+-1.787640 -2.117750 -2.143020 -1.803720 -1.567160
+-0.886880 -0.801350 -0.851590 -1.020630 -1.337360
+-1.062570 0.338010 -4.372310 -2.435890 -2.220710
+-1.718060 -0.758950 -0.207560 0.100910 -0.055650
+-0.288370 -0.880610 -1.267450 -1.465530
+
+!-120
+-2.348270 -2.593790 -2.596140 -2.364070 -1.970070
+-1.705860 -1.435540 -1.289220 -1.358170 -0.975570
+-3.514390 -4.283210 -3.975820 -3.215190 -2.394430
+-1.455320 -0.553910 -0.158900 -0.173830 -0.297950
+-0.661220 -1.068330 -1.601800 -1.914850
+
+!-105
+-2.788800 -3.079570 -3.178150 -3.013710 -2.626630
+-2.266680 -1.951490 -1.681850 -1.195390 -2.567680
+-3.632800 -4.748210 -4.662850 -4.255190 -2.776760
+-1.695490 -0.893140 -0.633810 -0.467320 -0.540540
+-0.950190 -1.401500 -1.959970 -2.412680
+
+!-90
+-3.857170 -3.713610 -3.902110 -3.611370 -3.040850
+-2.406460 -1.975250 -1.452040 -0.971860 -2.808170
+-4.181160 -4.981430 -5.446890 -4.359900 -2.864390
+-1.898510 -1.139090 -0.971340 -1.065550 -1.020680
+-1.141350 -1.794480 -2.420970 -2.939990
+
+!-75
+-4.987770 -4.995210 -4.485310 -3.892550 -3.228630
+-2.345360 -1.664160 -1.105500 -1.945510 -3.715530
+-4.492140 -5.536170 -5.708500 -3.675410 -2.986660
+-1.859410 -0.756620 -1.269930 -1.312730 -1.607440
+-1.892510 -2.659400 -3.347950 -3.970600
+
+!-60
+-6.183650 -5.456080 -4.878940 -4.000820 -2.683230
+-2.067520 -1.094850 -1.119790 -2.962910 -3.687830
+-4.993340 -4.666260 -3.796280 -3.374140 -2.495430
+-1.453990 -0.877560 -1.002930 -1.337310 -2.431360
+-2.948140 -4.008100 -4.821040 -5.565810
+
+!-45
+-6.755760 -5.850030 -4.362190 -2.714090 -1.708710
+-0.526660 -0.536700 -2.037170 -3.892650 -4.558570
+-4.237410 -3.735160 -3.688580 -3.009910 -2.112940
+-1.455400 -0.925490 -1.121840 -1.561900 -2.751370
+-4.094860 -5.207530 -6.128530 -6.613030
+
+!-30
+-5.716250 -4.434060 -2.788600 -0.974400 -0.729200
+-0.904940 -1.833540 -3.017700 -3.313450 -3.336010
+-3.181640 -3.594720 -1.231370 -0.603790 0.128810
+-1.222610 -0.909150 -0.837700 -1.346820 -3.040880
+-4.731110 -5.844860 -6.428460 -6.424880
+
+!-15
+-3.991110 -2.046000 0.082550 -2.676110 -2.828500
+-2.596640 -2.843330 -3.011480 -2.312640 -2.405980
+-3.086210 -1.164620 -1.231660 -0.871900 -0.348980
+-1.735900 -0.914150 -0.484520 -1.818040 -3.602550
+-5.330320 -5.992270 -5.588080 -5.408360
+
+!0
+-1.147060 -3.317730 -4.305100 -4.615200 -4.533780
+-3.622950 -2.832800 -1.872810 -1.144300 -1.994070
+-0.741980 -1.115010 -1.229250 -1.103680 -0.742430
+-1.973970 -1.070020 -1.802220 -2.712770 -3.624130
+-4.537100 -4.619970 -4.310890 -3.318290
+
+!15
+-3.997710 -5.408360 -5.588080 -5.992270 -5.330320
+-3.602550 -1.818040 -0.484520 -0.914150 -1.735900
+-0.348980 -0.871900 -1.231660 -1.164620 -3.086210
+-2.405980 -2.312640 -3.011480 -2.843330 -2.596640
+-2.828500 -2.676110 0.082550 -2.046000
+
+!30
+-5.710850 -6.424880 -6.428460 -5.844860 -4.731110
+-3.040880 -1.346820 -0.837700 -0.909150 -1.222610
+0.128810 -0.603790 -1.231370 -3.594720 -3.181640
+-3.336010 -3.313450 -3.017700 -1.833540 -0.904940
+-0.729200 -0.974400 -2.788600 -4.434060
+
+!45
+-6.754940 -6.613030 -6.128530 -5.207530 -4.094860
+-2.751370 -1.561900 -1.121840 -0.925490 -1.455400
+-2.112940 -3.009910 -3.688580 -3.735160 -4.237410
+-4.558570 -3.892650 -2.037170 -0.536700 -0.526660
+-1.708710 -2.714090 -4.362190 -5.850030
+
+!60
+-6.188070 -5.565810 -4.821040 -4.008100 -2.948140
+-2.431360 -1.337310 -1.002930 -0.877560 -1.453990
+-2.495430 -3.374140 -3.796280 -4.666260 -4.993340
+-3.687830 -2.962910 -1.119790 -1.094850 -2.067520
+-2.683230 -4.000820 -4.878940 -5.456080
+
+!75
+-4.986080 -3.970600 -3.347950 -2.659400 -1.892510
+-1.607440 -1.312730 -1.269930 -0.756620 -1.859410
+-2.986660 -3.675410 -5.708500 -5.536170 -4.492140
+-3.715530 -1.945510 -1.105500 -1.664160 -2.345360
+-3.228630 -3.892550 -4.485310 -4.995210
+
+!90
+-3.879190 -2.939990 -2.420970 -1.794480 -1.141350
+-1.020680 -1.065550 -0.971340 -1.139090 -1.898510
+-2.864390 -4.359900 -5.446890 -4.981430 -4.181160
+-2.808170 -0.971860 -1.452040 -1.975250 -2.406460
+-3.040850 -3.611370 -3.902110 -3.713610
+
+!105
+-2.793280 -2.412680 -1.959970 -1.401500 -0.950190
+-0.540540 -0.467320 -0.633810 -0.893140 -1.695490
+-2.776760 -4.255190 -4.662850 -4.448210 -3.332800
+-2.567680 -1.195390 -1.681850 -1.951490 -2.266680
+-2.626630 -3.013710 -3.178150 -3.079570
+
+!120
+-2.330190 -1.914850 -1.601800 -1.068330 -0.661220
+-0.297950 -0.173830 -0.158900 -0.553910 -1.455320
+-2.394430 -3.215190 -3.975820 -3.783210 -3.014390
+-0.975570 -1.358170 -1.289220 -1.435540 -1.705860
+-1.970070 -2.364070 -2.596140 -2.593790
+
+!135
+-1.796120 -1.465530 -1.267450 -0.880610 -0.288370
+-0.055650 0.100910 -0.207560 -0.758950 -1.718060
+-2.220710 -2.435890 -4.372310 0.338010 -1.062570
+-1.337360 -1.020630 -0.851590 -0.801350 -0.886880
+-1.567160 -1.803720 -2.143020 -2.117750
+
+!150
+-1.263610 -0.710760 -0.794980 -0.563330 -0.339050
+-0.092820 0.033160 0.000490 -0.628990 -1.664160
+-2.225630 -2.949180 0.753400 -1.546500 -2.165440
+-1.626260 -0.887080 -0.290670 -0.054220 -1.642540
+-1.119780 -1.656770 -1.665900 -1.482430
+
+!165
+-0.684660 -0.477660 -0.348750 -0.462500 -0.271890
+-0.000430 0.196710 0.180860 -0.410680 -1.810120
+-2.675640 1.822690 -1.636020 -3.153350 -2.780320
+-1.715700 -0.534910 0.258100 0.329180 -0.126160
+-0.940260 -1.319240 -0.990850 -0.896700
+
+NONBONDED nbxmod  5 atom cdiel shift vatom vdistance vswitch -
+cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 
+                !adm jr., 5/08/91, suggested cutoff scheme
+!
+!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
+!
+!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
+!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
+!
+!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
+!
+!carbons
+C      0.000000  -0.110000     2.000000 ! ALLOW   PEP POL ARO
+                ! NMA pure solvent, adm jr., 3/3/93
+CA     0.000000  -0.070000     1.992400 ! ALLOW   ARO
+                ! benzene (JES)
+CC     0.000000  -0.070000     2.000000 ! ALLOW   PEP POL ARO
+                ! adm jr. 3/3/92, acetic acid heat of solvation
+CD     0.000000  -0.070000     2.000000 ! ALLOW  POL
+                ! adm jr. 3/19/92, acetate a.i. and dH of solvation
+CE1    0.000000  -0.068000     2.090000 ! 
+		! for propene, yin/adm jr., 12/95
+CE2    0.000000  -0.064000     2.080000 ! 
+		! for ethene, yin/adm jr., 12/95
+CM     0.000000  -0.110000     2.100000 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand carbon (KK 05/13/91)
+CP1    0.000000  -0.020000     2.275000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CP2    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CP3    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CPA    0.000000  -0.090000     1.800000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB    0.000000  -0.090000     1.800000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPH1   0.000000  -0.050000     1.800000 ! ALLOW ARO
+                ! adm jr., 10/23/91, imidazole solvation and sublimation
+CPH2   0.000000  -0.050000     1.800000 ! ALLOW ARO
+                ! adm jr., 10/23/91, imidazole solvation and sublimation
+CPM    0.000000  -0.090000     1.800000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPT    0.000000  -0.090000     1.800000   0.000000  -0.090000     1.900000 ! ALLOW   ARO
+                ! benzene (JES)
+CS     0.000000  -0.110000     2.200000 ! ALLOW SUL
+                ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
+CST    0.000000  -0.058000     1.563000 ! 
+                ! carbon dioxide, JES
+CT1    0.000000  -0.020000     2.275000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! isobutane pure solvent properties, adm jr, 2/3/92
+CT2    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! propane pure solvent properties, adm jr, 2/3/92
+CT3    0.000000  -0.080000     2.060000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+CY     0.000000  -0.070000     1.992400 ! ALLOW   ARO
+                ! TRP, JWK 08/29/89
+!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
+CT       0.0       -0.0200    2.275 0.0 -0.01 1.9 ! from CT1x: needs work
+CT1x     0.0       -0.0200    2.275 0.0 -0.01 1.9 ! alkane, 3/92: needs work
+CT2x     0.0       -0.0560    2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+CT3x     0.0       -0.0780    2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+! hydrogens
+H      0.000000  -0.046000     0.224500 ! ALLOW PEP POL SUL ARO ALC
+                ! same as TIP3P hydrogen, adm jr., 7/20/89
+HA     0.000000  -0.022000     1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
+                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+HE1    0.000000  -0.031000     1.250000 ! 
+		! for propene, yin/adm jr., 12/95
+HE2    0.000000  -0.026000     1.260000 ! 
+		! for ethene, yin/adm jr., 12/95
+HB     0.000000  -0.022000     1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
+                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+HC     0.000000  -0.046000     0.224500 ! ALLOW POL
+                ! new, small polar Hydrogen, see also adm jr. JG 8/27/89
+HP     0.000000  -0.030000     1.358200   0.000000  -0.030000     1.358200 ! ALLOW ARO
+                ! JES 8/25/89 values from Jorgensen fit to hydration energy
+HR1    0.000000  -0.046000     0.900000 ! ALLOW ARO
+                ! adm jr., 6/27/90, his
+HR2    0.000000  -0.046000     0.700000 ! ALLOW ARO
+                ! adm jr., 6/27/90, his
+HR3    0.000000  -0.007800     1.468000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS     0.000000  -0.100000     0.450000 ! ALLOW SUL
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HT     0.000000  -0.046000     0.224500 ! ALLOW WAT
+                !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete
+!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
+HA1     0.0       -0.022     1.3200 ! alkane, 3/92
+HA2     0.0       -0.028     1.3400 ! alkane, yin and mackerell, 4/98
+HA3     0.0       -0.024     1.3400 ! alkane, yin and mackerell, 4/98
+!nitrogens
+N      0.000000  -0.200000     1.850000   0.000000  -0.000100     1.850000 ! ALLOW   PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2    0.000000  -0.200000     1.850000 ! ALLOW   POL
+                ! JG 8/27/89; note: NH1 in ARG was changed to NC2.
+NH1    0.000000  -0.200000     1.850000   0.000000  -0.200000     1.550000 ! ALLOW   PEP POL ARO
+                ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
+NH2    0.000000  -0.200000     1.850000 ! ALLOW   POL
+                ! adm jr.
+NH3    0.000000  -0.200000     1.850000 ! ALLOW   POL
+                ! adm jr.
+NP     0.000000  -0.200000     1.850000 ! ALLOW  PRO
+                ! N-terminal proline; from 6-31g* +ProNH2  RLD 9/28/90
+NPH    0.000000  -0.200000     1.850000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1    0.000000  -0.200000     1.850000 ! ALLOW ARO
+                ! His, adm jr., 9/4/89
+NR2    0.000000  -0.200000     1.850000 ! ALLOW ARO
+                ! His, adm jr., 9/4/89
+NR3    0.000000  -0.200000     1.850000 ! ALLOW ARO
+                ! His, adm jr., 9/4/89
+NY     0.000000  -0.200000     1.850000 ! ALLOW   ARO
+                ! trp, JWK
+! oxygens
+O      0.000000  -0.120000     1.700000   0.000000  -0.120000     1.400000 ! ALLOW   PEP POL
+                ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
+OB     0.000000  -0.120000     1.700000   0.000000  -0.120000     1.400000 ! ALLOW   PEP POL ARO
+                ! adm jr., 10/17/90, acetic acid carbonyl O
+OC     0.000000  -0.120000     1.700000 ! ALLOW   POL ION
+                ! JG 8/27/89
+OH1    0.000000  -0.152100     1.770000 ! ALLOW   ALC ARO
+                ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P)
+OM     0.000000  -0.120000     1.700000 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand oxygen (KK 05/13/91)
+OS     0.000000  -0.152100     1.770000 ! ALLOW   ALC ARO
+                ! adm jr. 9/17/90, avoid O* wildcard
+OST    0.000000  -0.165000     1.692000 ! 
+                ! carbon dioxide, JES
+OT     0.000000  -0.152100     1.768200 ! ALLOW   WAT
+                !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete
+! sulfurs
+S      0.000000  -0.450000     2.000000 ! ALLOW   SUL ION
+                ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
+SM     0.000000  -0.380000     1.975000 ! ALLOW  SUL  ION
+                ! adm jr., 3/3/92, dimethyldisulphide pure solvent
+SS     0.000000  -0.470000     2.200000 ! ALLOW  SUL
+                ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
+! ions and miscellaneous types
+SOD      0.0     -0.0469    1.36375   ! sodium
+                   ! D. Beglovd and B. Roux, dA=-100.8 kcal/mol
+POT      0.0     -0.0870    1.76375   ! potassium
+                   ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol
+CLA      0.0     -0.150     2.27      ! chloride
+                   ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol
+CAL      0.0     -0.120     1.367     ! Calcium
+                   ! S. Marchand and B. Roux, dA = -384.8 kcal/mol
+!CAL      0.000000  -0.120000     1.710000 ! Calcium (BP) in proteins prior
+                   ! to 2003; not recommended due to need for NBFIX terms
+MG       0.0     -0.0150    1.18500   ! Magnesium
+                   ! B. Roux dA = -441.65
+CES      0.0     -0.1900    2.100
+                   ! Cesium, so far untested.
+ZN     0.000000  -0.250000     1.090000 ! ALLOW  ION
+                ! RHS March 18, 1990
+FE     0.010000   0.000000     0.650000 ! ALLOW HEM
+                ! Heme (6-liganded): Iron atom (KK 05/13/91)
+HE     0.000000  -0.021270     1.4800   !
+                ! helium, experimental pot. energy surface, adm jr., 12/95
+NE     0.000000  -0.086000     1.5300
+                ! neon, semiempirical pot. energy surface, adm jr., 12/95
+CLAL   0.000000  -0.030000     1.908200 ! chlorine from Jorgensen/BOSS
+                ! for choroacetaldehyde
+DUM    0.000000  -0.000000     0.000000 !
+                ! dummy atom
+!pyridine series LJ parametes (see toppar_pyridines.str)
+CAP    0.000000  -0.070000     1.992400 !
+FA     0.000000  -0.12000      1.700000
+                ! from 1,3-difluorobenzene pure solvent
+CN     0.000000  -0.200000     1.750000 ! cyanopyridine
+NC     0.000000  -0.600000     1.850000 ! cyanopyridine
+OCA    0.000000  -0.120000     1.700000   0.000000  -0.120000 1.400000 ! 3acp
+COA    0.000000  -0.110000     2.000000 ! 3acp
+!fluorinated alkanes LJ parameters (see toppar_fluoro_alkanes.str)
+CF1    0.000000  -0.060000     1.900000
+CF2    0.000000  -0.042000     2.050000
+CF3    0.000000  -0.020000     2.300000
+HF1    0.000000  -0.028000     1.3200
+HF2    0.000000  -0.030000     1.3000
+F1     0.0       -0.135        1.63
+F2     0.0       -0.105        1.63
+F3     0.0       -0.097        1.60
+!protein model compounds (see toppar_all22_prot_model.str)
+C3     0.000000  -0.020000     2.275000 ! cyclopropane, JMW and CBP 4/04
+!retinol model compounds
+CC1A   0.0   -0.0680     2.0900 !
+CC1B   0.0   -0.0680     2.0900 !
+CC2    0.0   -0.0640     2.0800 !
+NS1    0.000000  -0.200000     1.850000 !N for deprotonated Schiff's base
+NS2    0.000000  -0.200000     1.850000 !N for protonated Schiff's base
+
+HBOND CUTHB 0.5  ! If you want to do hbond analysis (only), then use
+                 ! READ PARAM APPEND CARD
+                 ! to append hbond parameters from the file: par_hbond.inp
+
+END

Modified: SwiftApps/CMTS/scaling/namd_wrapper.sh
===================================================================
--- SwiftApps/CMTS/scaling/namd_wrapper.sh	2012-09-19 04:24:57 UTC (rev 5934)
+++ SwiftApps/CMTS/scaling/namd_wrapper.sh	2012-09-20 15:45:29 UTC (rev 5935)
@@ -1,10 +1,8 @@
-#!/bin/bash
+#!/bin/bash -x
 
-echo Args are: $@
-echo Node file is: $PBS_NODEFILE
-echo Contents of nodefile: $( cat $PBS_NODEFILE )
+numNodes=$1
+namdConf=h0_eq.$numNodes.conf
 
-sed -ei 's/_WORK_/$PWD/g' h0_eq.conf
-
-mpiexec namd2 h0_eq.conf
-
+echo Arguments are: $@
+sed -e "s/_JOB_/$numNodes/g" h0_eq.conf > $namdConf
+mpiexec namd2 $namdConf

Added: SwiftApps/CMTS/scaling/plot.sh
===================================================================
--- SwiftApps/CMTS/scaling/plot.sh	                        (rev 0)
+++ SwiftApps/CMTS/scaling/plot.sh	2012-09-20 15:45:29 UTC (rev 5935)
@@ -0,0 +1,3 @@
+# Get scaling results and plot them
+# CPUS vs days per ns
+grep -m 1 "Bench" logs/*.out | gawk -F" " '{print $4,$8}' > scale.dat

Modified: SwiftApps/CMTS/scaling/runscaling.sh
===================================================================
--- SwiftApps/CMTS/scaling/runscaling.sh	2012-09-19 04:24:57 UTC (rev 5934)
+++ SwiftApps/CMTS/scaling/runscaling.sh	2012-09-20 15:45:29 UTC (rev 5935)
@@ -66,6 +66,9 @@
 export WORK=$PWD/swiftwork
 mkdir -p $PWD/swiftwork/workers
 
+# Create CDM config
+# echo "rule .* DIRECT $PWD" >> fs.data
+
 # Use start-coaster-service if the site uses a .conf file
 if [ "$USE_SCS" == "1" ]; then
    cp ../conf/$execsite.conf coaster-service.conf

Modified: SwiftApps/CMTS/scaling/scaling.swift
===================================================================
--- SwiftApps/CMTS/scaling/scaling.swift	2012-09-19 04:24:57 UTC (rev 5934)
+++ SwiftApps/CMTS/scaling/scaling.swift	2012-09-20 15:45:29 UTC (rev 5935)
@@ -1,15 +1,23 @@
 type file;
 
-app (file out, file err) namd_wrapper (int numnodes, file psf_file, file pdb_file, file coord_restart_file, 
-                                       file velocity_restart_file, file system_restart_file)
+// Namd wrapper
+app (file out, file err) namd_wrapper (int numnodes, file psf_file, file pdb_file, 
+                                       file coord_restart_file, file velocity_restart_file, 
+                                       file system_restart_file, file namd_conf, file charmm_params)
 {
    profile "count" = numnodes;
-   namd_wrapper @psf_file @pdb_file @coord_restart_file @velocity_restart_file @system_restart_file stdout=@out stderr=@err; 
+   namd_wrapper numnodes @namd_conf stdout=@out stderr=@err; 
 }
 
+// Plotting script
+app (file png) plot (file[] namdlogs)
+{
+    plot @png @namdlogs;
+}
+
 # Range of nodes to test on
 int minNodes=1;
-int maxNodes=2;
+int maxNodes=4;
 int delta=1;
 
 # Files
@@ -18,10 +26,20 @@
 file coord_restart <"h0_eq.0.restart.coor">;
 file velocity_restart <"h0_eq.0.restart.vel">;
 file system_restart <"h0_eq.0.restart.xsc">;
+file namd_config <"h0_eq.conf">;
+file charmm_parameters <"par_all22_prot.inp">;
+file logs[];
 
+// Run scaling tests
 foreach nodes in [minNodes:maxNodes:delta] {
-   file output <single_file_mapper; file=@strcat("logs/h0scale.", nodes, ".out")>;
-   file error <single_file_mapper; file=@strcat("logs/h0scale.", nodes, ".err")>;
-   (output, error) = namd_wrapper(nodes, psf, pdb, coord_restart, velocity_restart, system_restart);
+   file namd_output <single_file_mapper; file=@strcat("logs/h0scale.", nodes, ".out")>;
+   file namd_error <single_file_mapper; file=@strcat("logs/h0scale.", nodes, ".err")>;
+   (namd_output, namd_error) = namd_wrapper(nodes, psf, pdb, coord_restart, velocity_restart, 
+                                            system_restart, namd_config, charmm_parameters);
+   logs[nodes] = namd_output;
 }
 
+// Plot output
+file plot_output <"scale.dat">;
+plot_output = plot(logs);
+



From davidk at ci.uchicago.edu  Tue Sep 25 15:14:56 2012
From: davidk at ci.uchicago.edu (davidk at ci.uchicago.edu)
Date: Tue, 25 Sep 2012 20:14:56 -0000
Subject: [Swift-commit] r5948 - in SwiftApps/CMTS/trajectory: . input_files
Message-ID: <20120925201306.8749A9CC9E@svn.ci.uchicago.edu>

Author: davidk
Date: 2012-09-25 15:13:06 -0500 (Tue, 25 Sep 2012)
New Revision: 5948

Added:
   SwiftApps/CMTS/trajectory/input_files/
   SwiftApps/CMTS/trajectory/input_files/h0_eq.0.restart.coor
   SwiftApps/CMTS/trajectory/input_files/h0_eq.0.restart.vel
   SwiftApps/CMTS/trajectory/input_files/h0_eq.0.restart.xsc
   SwiftApps/CMTS/trajectory/input_files/h0_eq.conf
   SwiftApps/CMTS/trajectory/input_files/h0_solvion.pdb
   SwiftApps/CMTS/trajectory/input_files/h0_solvion.psf
   SwiftApps/CMTS/trajectory/input_files/par_all22_prot.inp
   SwiftApps/CMTS/trajectory/scaling.swift
Log:
Input files


Added: SwiftApps/CMTS/trajectory/input_files/h0_eq.0.restart.coor
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/trajectory/input_files/h0_eq.0.restart.coor
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/trajectory/input_files/h0_eq.0.restart.vel
===================================================================
(Binary files differ)


Property changes on: SwiftApps/CMTS/trajectory/input_files/h0_eq.0.restart.vel
___________________________________________________________________
Added: svn:mime-type
   + application/octet-stream

Added: SwiftApps/CMTS/trajectory/input_files/h0_eq.0.restart.xsc
===================================================================
--- SwiftApps/CMTS/trajectory/input_files/h0_eq.0.restart.xsc	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/input_files/h0_eq.0.restart.xsc	2012-09-25 20:13:06 UTC (rev 5948)
@@ -0,0 +1,3 @@
+# NAMD extended system configuration restart file
+#$LABELS step a_x a_y a_z b_x b_y b_z c_x c_y c_z o_x o_y o_z s_x s_y s_z s_u s_v s_w
+420000 44.1952 0 0 0 62.4498 0 0 0 45.156 0 0 0 -5.46818e-07 -5.46818e-07 -5.46818e-07 0 0 0

Added: SwiftApps/CMTS/trajectory/input_files/h0_eq.conf
===================================================================
--- SwiftApps/CMTS/trajectory/input_files/h0_eq.conf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/input_files/h0_eq.conf	2012-09-25 20:13:06 UTC (rev 5948)
@@ -0,0 +1,112 @@
+############################################################
+## JOB DESCRIPTION                                         ##
+#############################################################
+
+# Minimization and equilibration of waters with 
+# protein held fixed to reduce artifacts
+
+set WORK	  /home/fxv/CGMEMB/SOLV
+set SCRATCH	  /home/fxv/scratch-midway/CGMEMB/SOLV
+
+#############################################################
+## ADJUSTABLE PARAMETERS                                   ##
+#############################################################
+
+structure          $WORK/h0_solvion.psf
+coordinates        $WORK/h0_solvion.pdb
+
+#############################################################
+# Output Names                                             ##
+#############################################################
+set basename       h0_eq.JOB
+outputName         $WORK/OUT/$basename
+DCDfile            $SCRATCH/$basename.dcd
+forceDCDfile	   $SCRATCH/$basename.forces.dcd
+restartname        $WORK/RESTART/$basename.restart
+
+# Initial temperature
+set temperature    310
+
+# Continuing a job from the restart files
+if {1} {
+set inputname      h0_eq.OLDJOB 
+binCoordinates     $WORK/RESTART/$inputname.restart.coor
+binVelocities      $WORK/RESTART/$inputname.restart.vel  
+extendedSystem     $WORK/RESTART/$inputname.restart.xsc
+}
+
+firsttimestep 	  0  		      
+
+#############################################################
+## SIMULATION PARAMETERS                                   ##
+#############################################################
+
+# Input
+paraTypeCharmm      on
+parameters          $WORK/par_all22_prot.inp
+
+# Periodic Boundary Conditions from extended system cell (.xsc) 
+wrapWater           on
+wrapAll             on
+
+
+# Force-Field Parameters
+exclude             scaled1-4
+1-4scaling          1.0
+cutoff              12.0
+switching           on
+switchdist          10.0
+pairlistdist        13.5
+
+# Integrator Parameters
+timestep            2.0  ;# 2fs/step
+rigidBonds          all  ;# needed for 2fs steps
+nonbondedFreq       2
+fullElectFrequency  2
+stepspercycle       20
+
+PME                 yes
+PMEPencils          16
+PMETolerance     1.0e-6
+PMEInterpOrder   4
+PMEGridSpacing   1.0
+
+# Constant Temperature Control
+langevin            on    ;# do langevin dynamics
+langevinDamping     .5     ;# damping coefficient (gamma) of 5/ps
+langevinTemp        $temperature
+langevinHydrogen    off
+
+# Constant Pressure Control (variable volume)
+if {0} {
+useGroupPressure      yes ;# needed for 2fs steps
+useFlexibleCell       no  ;# no for water box, yes for membrane
+useConstantArea       no  ;# no for water box, yes for membrane
+
+langevinPiston        on
+langevinPistonTarget  1.01325 ;#  in bar -> 1 atm
+langevinPistonPeriod  2000.0
+langevinPistonDecay   2000.0
+langevinPistonTemp    $temperature
+}
+
+restartfreq        1000     ;# 1000steps =  every 2ps
+dcdfreq            1000
+forcedcdfreq	   1000
+xstFreq            1000
+outputEnergies     1000
+outputPressure     1000
+
+
+#############################################################
+## EXTRA PARAMETERS                                        ##
+#############################################################
+
+# Put here any custom parameters that are specific to 
+# this job (e.g., SMD, TclForces, etc...)
+
+#############################################################
+## EXECUTION SCRIPT                                        ##
+#############################################################
+
+run 100000000

Added: SwiftApps/CMTS/trajectory/input_files/h0_solvion.pdb
===================================================================
--- SwiftApps/CMTS/trajectory/input_files/h0_solvion.pdb	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/input_files/h0_solvion.pdb	2012-09-25 20:13:06 UTC (rev 5948)
@@ -0,0 +1,12498 @@
+CRYST1   45.123   64.578   46.400  90.00  90.00  90.00 P 1           1
+ATOM      1  N   MET P   1      -5.502 -13.586   4.774  1.00  0.00      P1   N
+ATOM      2  HT1 MET P   1      -6.279 -12.923   4.968  1.00  0.00      P1   H
+ATOM      3  HT2 MET P   1      -5.586 -14.461   5.329  1.00  0.00      P1   H
+ATOM      4  HT3 MET P   1      -4.666 -13.182   5.243  1.00  0.00      P1   H
+ATOM      5  CA  MET P   1      -5.442 -13.757   3.329  1.00  0.00      P1   C
+ATOM      6  HA  MET P   1      -6.160 -14.442   2.906  1.00  0.00      P1   H
+ATOM      7  CB  MET P   1      -5.472 -12.304   2.616  1.00  0.00      P1   C
+ATOM      8  HB1 MET P   1      -5.694 -12.418   1.534  1.00  0.00      P1   H
+ATOM      9  HB2 MET P   1      -6.379 -11.827   3.044  1.00  0.00      P1   H
+ATOM     10  CG  MET P   1      -4.206 -11.438   2.906  1.00  0.00      P1   C
+ATOM     11  HG1 MET P   1      -3.939 -11.713   3.949  1.00  0.00      P1   H
+ATOM     12  HG2 MET P   1      -3.424 -11.757   2.185  1.00  0.00      P1   H
+ATOM     13  SD  MET P   1      -4.559  -9.767   2.738  1.00  0.00      P1   S
+ATOM     14  CE  MET P   1      -5.217  -9.419   4.397  1.00  0.00      P1   C
+ATOM     15  HE1 MET P   1      -4.449  -8.884   4.995  1.00  0.00      P1   H
+ATOM     16  HE2 MET P   1      -6.244  -8.994   4.375  1.00  0.00      P1   H
+ATOM     17  HE3 MET P   1      -5.423 -10.274   5.075  1.00  0.00      P1   H
+ATOM     18  C   MET P   1      -4.206 -14.543   2.935  1.00  0.00      P1   C
+ATOM     19  O   MET P   1      -3.386 -14.967   3.768  1.00  0.00      P1   O
+ATOM     20  N   SER P   2      -3.963 -14.797   1.645  1.00  0.00      P1   N
+ATOM     21  HN  SER P   2      -4.653 -14.639   0.943  1.00  0.00      P1   H
+ATOM     22  CA  SER P   2      -2.668 -15.281   1.125  1.00  0.00      P1   C
+ATOM     23  HA  SER P   2      -2.524 -16.273   1.528  1.00  0.00      P1   H
+ATOM     24  CB  SER P   2      -2.743 -15.566  -0.426  1.00  0.00      P1   C
+ATOM     25  HB1 SER P   2      -1.903 -16.247  -0.682  1.00  0.00      P1   H
+ATOM     26  HB2 SER P   2      -3.609 -16.241  -0.597  1.00  0.00      P1   H
+ATOM     27  OG  SER P   2      -2.829 -14.408  -1.272  1.00  0.00      P1   O
+ATOM     28  HG1 SER P   2      -2.816 -14.716  -2.180  1.00  0.00      P1   H
+ATOM     29  C   SER P   2      -1.380 -14.550   1.590  1.00  0.00      P1   C
+ATOM     30  O   SER P   2      -1.538 -13.383   1.895  1.00  0.00      P1   O
+ATOM     31  N   VAL P   3      -0.191 -15.178   1.570  1.00  0.00      P1   N
+ATOM     32  HN  VAL P   3      -0.253 -16.148   1.348  1.00  0.00      P1   H
+ATOM     33  CA  VAL P   3       1.099 -14.602   1.716  1.00  0.00      P1   C
+ATOM     34  HA  VAL P   3       1.121 -14.149   2.697  1.00  0.00      P1   H
+ATOM     35  CB  VAL P   3       2.225 -15.633   1.734  1.00  0.00      P1   C
+ATOM     36  HB  VAL P   3       2.167 -16.168   0.761  1.00  0.00      P1   H
+ATOM     37  CG1 VAL P   3       3.596 -14.949   1.850  1.00  0.00      P1   C
+ATOM     38 HG11 VAL P   3       4.400 -15.712   1.931  1.00  0.00      P1   H
+ATOM     39 HG12 VAL P   3       3.793 -14.257   1.004  1.00  0.00      P1   H
+ATOM     40 HG13 VAL P   3       3.695 -14.356   2.784  1.00  0.00      P1   H
+ATOM     41  CG2 VAL P   3       2.017 -16.532   2.914  1.00  0.00      P1   C
+ATOM     42 HG21 VAL P   3       2.300 -15.947   3.815  1.00  0.00      P1   H
+ATOM     43 HG22 VAL P   3       1.032 -17.044   2.963  1.00  0.00      P1   H
+ATOM     44 HG23 VAL P   3       2.666 -17.407   3.131  1.00  0.00      P1   H
+ATOM     45  C   VAL P   3       1.472 -13.486   0.755  1.00  0.00      P1   C
+ATOM     46  O   VAL P   3       1.738 -12.339   1.174  1.00  0.00      P1   O
+ATOM     47  N   ALA P   4       1.301 -13.668  -0.603  1.00  0.00      P1   N
+ATOM     48  HN  ALA P   4       1.167 -14.601  -0.928  1.00  0.00      P1   H
+ATOM     49  CA  ALA P   4       1.419 -12.704  -1.695  1.00  0.00      P1   C
+ATOM     50  HA  ALA P   4       2.338 -12.173  -1.491  1.00  0.00      P1   H
+ATOM     51  CB  ALA P   4       1.620 -13.354  -3.086  1.00  0.00      P1   C
+ATOM     52  HB1 ALA P   4       1.577 -12.547  -3.849  1.00  0.00      P1   H
+ATOM     53  HB2 ALA P   4       2.666 -13.719  -3.163  1.00  0.00      P1   H
+ATOM     54  HB3 ALA P   4       0.945 -14.189  -3.376  1.00  0.00      P1   H
+ATOM     55  C   ALA P   4       0.323 -11.649  -1.680  1.00  0.00      P1   C
+ATOM     56  O   ALA P   4       0.618 -10.484  -1.958  1.00  0.00      P1   O
+ATOM     57  N   GLY P   5      -0.985 -11.950  -1.330  1.00  0.00      P1   N
+ATOM     58  HN  GLY P   5      -1.137 -12.935  -1.371  1.00  0.00      P1   H
+ATOM     59  CA  GLY P   5      -2.145 -11.021  -1.230  1.00  0.00      P1   C
+ATOM     60  HA1 GLY P   5      -3.107 -11.510  -1.207  1.00  0.00      P1   H
+ATOM     61  HA2 GLY P   5      -2.077 -10.411  -2.119  1.00  0.00      P1   H
+ATOM     62  C   GLY P   5      -2.028 -10.102  -0.010  1.00  0.00      P1   C
+ATOM     63  O   GLY P   5      -2.339  -8.940  -0.111  1.00  0.00      P1   O
+ATOM     64  N   LEU P   6      -1.378 -10.596   1.107  1.00  0.00      P1   N
+ATOM     65  HN  LEU P   6      -1.160 -11.568   1.137  1.00  0.00      P1   H
+ATOM     66  CA  LEU P   6      -1.039  -9.699   2.231  1.00  0.00      P1   C
+ATOM     67  HA  LEU P   6      -1.923  -9.108   2.421  1.00  0.00      P1   H
+ATOM     68  CB  LEU P   6      -0.719 -10.761   3.454  1.00  0.00      P1   C
+ATOM     69  HB1 LEU P   6      -1.615 -11.362   3.717  1.00  0.00      P1   H
+ATOM     70  HB2 LEU P   6       0.011 -11.501   3.064  1.00  0.00      P1   H
+ATOM     71  CG  LEU P   6      -0.149 -10.086   4.710  1.00  0.00      P1   C
+ATOM     72  HG  LEU P   6       0.693  -9.484   4.306  1.00  0.00      P1   H
+ATOM     73  CD1 LEU P   6      -1.161  -9.156   5.318  1.00  0.00      P1   C
+ATOM     74 HD11 LEU P   6      -1.020  -8.974   6.404  1.00  0.00      P1   H
+ATOM     75 HD12 LEU P   6      -0.983  -8.154   4.874  1.00  0.00      P1   H
+ATOM     76 HD13 LEU P   6      -2.120  -9.595   4.968  1.00  0.00      P1   H
+ATOM     77  CD2 LEU P   6       0.264 -11.162   5.718  1.00  0.00      P1   C
+ATOM     78 HD21 LEU P   6       1.059 -11.715   5.174  1.00  0.00      P1   H
+ATOM     79 HD22 LEU P   6       0.758 -10.754   6.626  1.00  0.00      P1   H
+ATOM     80 HD23 LEU P   6      -0.452 -11.875   6.179  1.00  0.00      P1   H
+ATOM     81  C   LEU P   6       0.115  -8.697   1.938  1.00  0.00      P1   C
+ATOM     82  O   LEU P   6       0.067  -7.531   2.337  1.00  0.00      P1   O
+ATOM     83  N   LYS P   7       1.152  -9.198   1.263  1.00  0.00      P1   N
+ATOM     84  HN  LYS P   7       1.134 -10.165   1.018  1.00  0.00      P1   H
+ATOM     85  CA  LYS P   7       2.122  -8.222   0.826  1.00  0.00      P1   C
+ATOM     86  HA  LYS P   7       2.473  -7.651   1.673  1.00  0.00      P1   H
+ATOM     87  CB  LYS P   7       3.306  -8.952   0.139  1.00  0.00      P1   C
+ATOM     88  HB1 LYS P   7       3.104  -9.579  -0.756  1.00  0.00      P1   H
+ATOM     89  HB2 LYS P   7       3.988  -8.150  -0.215  1.00  0.00      P1   H
+ATOM     90  CG  LYS P   7       4.230  -9.726   1.155  1.00  0.00      P1   C
+ATOM     91  HG1 LYS P   7       4.614  -8.973   1.876  1.00  0.00      P1   H
+ATOM     92  HG2 LYS P   7       3.620 -10.445   1.741  1.00  0.00      P1   H
+ATOM     93  CD  LYS P   7       5.286 -10.461   0.425  1.00  0.00      P1   C
+ATOM     94  HD1 LYS P   7       4.770 -10.928  -0.441  1.00  0.00      P1   H
+ATOM     95  HD2 LYS P   7       6.076  -9.723   0.173  1.00  0.00      P1   H
+ATOM     96  CE  LYS P   7       5.772 -11.599   1.297  1.00  0.00      P1   C
+ATOM     97  HE1 LYS P   7       6.248 -11.303   2.257  1.00  0.00      P1   H
+ATOM     98  HE2 LYS P   7       5.039 -12.351   1.659  1.00  0.00      P1   H
+ATOM     99  NZ  LYS P   7       6.815 -12.277   0.489  1.00  0.00      P1   N
+ATOM    100  HZ1 LYS P   7       7.198 -12.955   1.179  1.00  0.00      P1   H
+ATOM    101  HZ2 LYS P   7       6.424 -12.760  -0.343  1.00  0.00      P1   H
+ATOM    102  HZ3 LYS P   7       7.537 -11.637   0.102  1.00  0.00      P1   H
+ATOM    103  C   LYS P   7       1.583  -7.289  -0.243  1.00  0.00      P1   C
+ATOM    104  O   LYS P   7       1.861  -6.147  -0.146  1.00  0.00      P1   O
+ATOM    105  N   LYS P   8       0.795  -7.709  -1.207  1.00  0.00      P1   N
+ATOM    106  HN  LYS P   8       0.585  -8.674  -1.342  1.00  0.00      P1   H
+ATOM    107  CA  LYS P   8       0.033  -6.883  -2.157  1.00  0.00      P1   C
+ATOM    108  HA  LYS P   8       0.632  -6.349  -2.879  1.00  0.00      P1   H
+ATOM    109  CB  LYS P   8      -0.847  -7.895  -3.062  1.00  0.00      P1   C
+ATOM    110  HB1 LYS P   8      -0.170  -8.656  -3.506  1.00  0.00      P1   H
+ATOM    111  HB2 LYS P   8      -1.537  -8.497  -2.432  1.00  0.00      P1   H
+ATOM    112  CG  LYS P   8      -1.622  -7.161  -4.171  1.00  0.00      P1   C
+ATOM    113  HG1 LYS P   8      -2.472  -6.621  -3.702  1.00  0.00      P1   H
+ATOM    114  HG2 LYS P   8      -1.020  -6.423  -4.740  1.00  0.00      P1   H
+ATOM    115  CD  LYS P   8      -2.198  -8.200  -5.177  1.00  0.00      P1   C
+ATOM    116  HD1 LYS P   8      -1.332  -8.763  -5.588  1.00  0.00      P1   H
+ATOM    117  HD2 LYS P   8      -2.910  -8.891  -4.677  1.00  0.00      P1   H
+ATOM    118  CE  LYS P   8      -2.851  -7.388  -6.321  1.00  0.00      P1   C
+ATOM    119  HE1 LYS P   8      -3.834  -6.952  -6.041  1.00  0.00      P1   H
+ATOM    120  HE2 LYS P   8      -2.292  -6.626  -6.908  1.00  0.00      P1   H
+ATOM    121  NZ  LYS P   8      -3.262  -8.374  -7.346  1.00  0.00      P1   N
+ATOM    122  HZ1 LYS P   8      -4.068  -9.017  -7.209  1.00  0.00      P1   H
+ATOM    123  HZ2 LYS P   8      -3.500  -7.821  -8.194  1.00  0.00      P1   H
+ATOM    124  HZ3 LYS P   8      -2.449  -8.945  -7.653  1.00  0.00      P1   H
+ATOM    125  C   LYS P   8      -0.810  -5.764  -1.463  1.00  0.00      P1   C
+ATOM    126  O   LYS P   8      -0.952  -4.621  -1.906  1.00  0.00      P1   O
+ATOM    127  N   GLN P   9      -1.444  -6.117  -0.310  1.00  0.00      P1   N
+ATOM    128  HN  GLN P   9      -1.528  -7.032   0.075  1.00  0.00      P1   H
+ATOM    129  CA  GLN P   9      -2.212  -5.109   0.438  1.00  0.00      P1   C
+ATOM    130  HA  GLN P   9      -2.778  -4.536  -0.281  1.00  0.00      P1   H
+ATOM    131  CB  GLN P   9      -3.230  -5.864   1.385  1.00  0.00      P1   C
+ATOM    132  HB1 GLN P   9      -3.673  -6.804   0.995  1.00  0.00      P1   H
+ATOM    133  HB2 GLN P   9      -2.714  -6.298   2.267  1.00  0.00      P1   H
+ATOM    134  CG  GLN P   9      -4.427  -4.905   1.738  1.00  0.00      P1   C
+ATOM    135  HG1 GLN P   9      -4.001  -4.168   2.451  1.00  0.00      P1   H
+ATOM    136  HG2 GLN P   9      -4.826  -4.437   0.812  1.00  0.00      P1   H
+ATOM    137  CD  GLN P   9      -5.395  -5.677   2.609  1.00  0.00      P1   C
+ATOM    138  OE1 GLN P   9      -6.388  -6.081   1.958  1.00  0.00      P1   O
+ATOM    139  NE2 GLN P   9      -5.177  -5.779   3.913  1.00  0.00      P1   N
+ATOM    140 HE21 GLN P   9      -5.852  -6.300   4.436  1.00  0.00      P1   H
+ATOM    141 HE22 GLN P   9      -4.396  -5.318   4.333  1.00  0.00      P1   H
+ATOM    142  C   GLN P   9      -1.386  -4.067   1.182  1.00  0.00      P1   C
+ATOM    143  O   GLN P   9      -1.680  -2.858   1.275  1.00  0.00      P1   O
+ATOM    144  N   PHE P  10      -0.274  -4.510   1.762  1.00  0.00      P1   N
+ATOM    145  HN  PHE P  10      -0.165  -5.484   1.940  1.00  0.00      P1   H
+ATOM    146  CA  PHE P  10       0.821  -3.634   2.238  1.00  0.00      P1   C
+ATOM    147  HA  PHE P  10       0.355  -2.998   2.975  1.00  0.00      P1   H
+ATOM    148  CB  PHE P  10       1.975  -4.494   2.869  1.00  0.00      P1   C
+ATOM    149  HB1 PHE P  10       1.881  -5.478   2.360  1.00  0.00      P1   H
+ATOM    150  HB2 PHE P  10       2.969  -4.079   2.597  1.00  0.00      P1   H
+ATOM    151  CG  PHE P  10       1.911  -4.537   4.346  1.00  0.00      P1   C
+ATOM    152  CD1 PHE P  10       1.222  -5.688   4.959  1.00  0.00      P1   C
+ATOM    153  HD1 PHE P  10       0.756  -6.432   4.329  1.00  0.00      P1   H
+ATOM    154  CE1 PHE P  10       1.176  -5.889   6.303  1.00  0.00      P1   C
+ATOM    155  HE1 PHE P  10       0.701  -6.754   6.742  1.00  0.00      P1   H
+ATOM    156  CZ  PHE P  10       1.689  -4.900   7.131  1.00  0.00      P1   C
+ATOM    157  HZ  PHE P  10       1.631  -4.988   8.206  1.00  0.00      P1   H
+ATOM    158  CD2 PHE P  10       2.549  -3.647   5.265  1.00  0.00      P1   C
+ATOM    159  HD2 PHE P  10       3.183  -2.835   4.941  1.00  0.00      P1   H
+ATOM    160  CE2 PHE P  10       2.440  -3.857   6.683  1.00  0.00      P1   C
+ATOM    161  HE2 PHE P  10       2.948  -3.142   7.312  1.00  0.00      P1   H
+ATOM    162  C   PHE P  10       1.458  -2.681   1.204  1.00  0.00      P1   C
+ATOM    163  O   PHE P  10       1.682  -1.519   1.507  1.00  0.00      P1   O
+ATOM    164  N   HSD P  11       1.667  -3.164  -0.040  1.00  0.00      P1   N
+ATOM    165  HN  HSD P  11       1.372  -4.087  -0.274  1.00  0.00      P1   H
+ATOM    166  CA  HSD P  11       2.186  -2.380  -1.153  1.00  0.00      P1   C
+ATOM    167  HA  HSD P  11       3.167  -1.967  -0.966  1.00  0.00      P1   H
+ATOM    168  CB  HSD P  11       2.335  -3.436  -2.282  1.00  0.00      P1   C
+ATOM    169  HB1 HSD P  11       3.405  -3.735  -2.322  1.00  0.00      P1   H
+ATOM    170  HB2 HSD P  11       1.733  -4.359  -2.133  1.00  0.00      P1   H
+ATOM    171  ND1 HSD P  11       2.802  -2.053  -4.407  1.00  0.00      P1   N
+ATOM    172  HD1 HSD P  11       3.571  -1.465  -4.156  1.00  0.00      P1   H
+ATOM    173  CG  HSD P  11       2.072  -2.978  -3.685  1.00  0.00      P1   C
+ATOM    174  CE1 HSD P  11       2.114  -1.931  -5.576  1.00  0.00      P1   C
+ATOM    175  HE1 HSD P  11       2.389  -1.180  -6.317  1.00  0.00      P1   H
+ATOM    176  NE2 HSD P  11       1.032  -2.671  -5.608  1.00  0.00      P1   N
+ATOM    177  CD2 HSD P  11       1.006  -3.368  -4.400  1.00  0.00      P1   C
+ATOM    178  HD2 HSD P  11       0.265  -4.123  -4.166  1.00  0.00      P1   H
+ATOM    179  C   HSD P  11       1.224  -1.266  -1.463  1.00  0.00      P1   C
+ATOM    180  O   HSD P  11       1.692  -0.139  -1.778  1.00  0.00      P1   O
+ATOM    181  N   LYS P  12      -0.099  -1.606  -1.537  1.00  0.00      P1   N
+ATOM    182  HN  LYS P  12      -0.537  -2.484  -1.362  1.00  0.00      P1   H
+ATOM    183  CA  LYS P  12      -1.063  -0.686  -2.020  1.00  0.00      P1   C
+ATOM    184  HA  LYS P  12      -0.610  -0.246  -2.897  1.00  0.00      P1   H
+ATOM    185  CB  LYS P  12      -2.410  -1.365  -2.314  1.00  0.00      P1   C
+ATOM    186  HB1 LYS P  12      -2.633  -2.209  -1.626  1.00  0.00      P1   H
+ATOM    187  HB2 LYS P  12      -3.203  -0.597  -2.185  1.00  0.00      P1   H
+ATOM    188  CG  LYS P  12      -2.465  -1.976  -3.754  1.00  0.00      P1   C
+ATOM    189  HG1 LYS P  12      -2.670  -1.124  -4.438  1.00  0.00      P1   H
+ATOM    190  HG2 LYS P  12      -1.501  -2.522  -3.841  1.00  0.00      P1   H
+ATOM    191  CD  LYS P  12      -3.657  -2.899  -4.051  1.00  0.00      P1   C
+ATOM    192  HD1 LYS P  12      -3.608  -3.597  -3.188  1.00  0.00      P1   H
+ATOM    193  HD2 LYS P  12      -4.629  -2.364  -3.987  1.00  0.00      P1   H
+ATOM    194  CE  LYS P  12      -3.406  -3.819  -5.280  1.00  0.00      P1   C
+ATOM    195  HE1 LYS P  12      -2.344  -4.106  -5.432  1.00  0.00      P1   H
+ATOM    196  HE2 LYS P  12      -4.178  -4.592  -5.484  1.00  0.00      P1   H
+ATOM    197  NZ  LYS P  12      -3.552  -2.956  -6.464  1.00  0.00      P1   N
+ATOM    198  HZ1 LYS P  12      -2.797  -2.241  -6.477  1.00  0.00      P1   H
+ATOM    199  HZ2 LYS P  12      -3.374  -3.533  -7.311  1.00  0.00      P1   H
+ATOM    200  HZ3 LYS P  12      -4.457  -2.450  -6.543  1.00  0.00      P1   H
+ATOM    201  C   LYS P  12      -1.226   0.520  -1.131  1.00  0.00      P1   C
+ATOM    202  O   LYS P  12      -1.322   1.667  -1.638  1.00  0.00      P1   O
+ATOM    203  N   ALA P  13      -1.268   0.248   0.248  1.00  0.00      P1   N
+ATOM    204  HN  ALA P  13      -1.191  -0.704   0.534  1.00  0.00      P1   H
+ATOM    205  CA  ALA P  13      -1.285   1.165   1.390  1.00  0.00      P1   C
+ATOM    206  HA  ALA P  13      -2.214   1.693   1.241  1.00  0.00      P1   H
+ATOM    207  CB  ALA P  13      -1.097   0.304   2.630  1.00  0.00      P1   C
+ATOM    208  HB1 ALA P  13      -0.237  -0.399   2.622  1.00  0.00      P1   H
+ATOM    209  HB2 ALA P  13      -1.170   1.021   3.476  1.00  0.00      P1   H
+ATOM    210  HB3 ALA P  13      -1.898  -0.404   2.932  1.00  0.00      P1   H
+ATOM    211  C   ALA P  13      -0.153   2.216   1.312  1.00  0.00      P1   C
+ATOM    212  O   ALA P  13      -0.399   3.446   1.296  1.00  0.00      P1   O
+ATOM    213  N   THR P  14       1.111   1.701   1.377  1.00  0.00      P1   N
+ATOM    214  HN  THR P  14       1.294   0.741   1.579  1.00  0.00      P1   H
+ATOM    215  CA  THR P  14       2.268   2.562   1.205  1.00  0.00      P1   C
+ATOM    216  HA  THR P  14       2.218   3.213   2.065  1.00  0.00      P1   H
+ATOM    217  CB  THR P  14       3.580   1.868   1.349  1.00  0.00      P1   C
+ATOM    218  HB  THR P  14       4.360   2.651   1.240  1.00  0.00      P1   H
+ATOM    219  OG1 THR P  14       3.843   0.769   0.549  1.00  0.00      P1   O
+ATOM    220  HG1 THR P  14       3.203   0.100   0.802  1.00  0.00      P1   H
+ATOM    221  CG2 THR P  14       3.758   1.391   2.785  1.00  0.00      P1   C
+ATOM    222 HG21 THR P  14       3.086   0.524   2.958  1.00  0.00      P1   H
+ATOM    223 HG22 THR P  14       4.781   0.976   2.918  1.00  0.00      P1   H
+ATOM    224 HG23 THR P  14       3.477   2.169   3.526  1.00  0.00      P1   H
+ATOM    225  C   THR P  14       2.406   3.403  -0.140  1.00  0.00      P1   C
+ATOM    226  O   THR P  14       2.773   4.567  -0.084  1.00  0.00      P1   O
+ATOM    227  N   GLN P  15       1.911   2.903  -1.229  1.00  0.00      P1   N
+ATOM    228  HN  GLN P  15       1.558   1.970  -1.242  1.00  0.00      P1   H
+ATOM    229  CA  GLN P  15       1.762   3.603  -2.538  1.00  0.00      P1   C
+ATOM    230  HA  GLN P  15       2.676   4.135  -2.754  1.00  0.00      P1   H
+ATOM    231  CB  GLN P  15       1.323   2.455  -3.553  1.00  0.00      P1   C
+ATOM    232  HB1 GLN P  15       2.100   1.662  -3.505  1.00  0.00      P1   H
+ATOM    233  HB2 GLN P  15       0.383   2.007  -3.164  1.00  0.00      P1   H
+ATOM    234  CG  GLN P  15       0.930   3.061  -4.880  1.00  0.00      P1   C
+ATOM    235  HG1 GLN P  15       0.026   3.694  -4.758  1.00  0.00      P1   H
+ATOM    236  HG2 GLN P  15       1.830   3.630  -5.198  1.00  0.00      P1   H
+ATOM    237  CD  GLN P  15       0.595   2.056  -5.968  1.00  0.00      P1   C
+ATOM    238  OE1 GLN P  15       0.083   0.953  -5.730  1.00  0.00      P1   O
+ATOM    239  NE2 GLN P  15       0.804   2.482  -7.241  1.00  0.00      P1   N
+ATOM    240 HE21 GLN P  15       1.355   3.309  -7.351  1.00  0.00      P1   H
+ATOM    241 HE22 GLN P  15       0.922   1.719  -7.876  1.00  0.00      P1   H
+ATOM    242  C   GLN P  15       0.760   4.744  -2.456  1.00  0.00      P1   C
+ATOM    243  O   GLN P  15       1.024   5.874  -3.006  1.00  0.00      P1   O
+ATOM    244  N   LYS P  16      -0.374   4.481  -1.872  1.00  0.00      P1   N
+ATOM    245  HN  LYS P  16      -0.478   3.537  -1.569  1.00  0.00      P1   H
+ATOM    246  CA  LYS P  16      -1.397   5.428  -1.491  1.00  0.00      P1   C
+ATOM    247  HA  LYS P  16      -1.785   6.014  -2.311  1.00  0.00      P1   H
+ATOM    248  CB  LYS P  16      -2.755   4.704  -0.907  1.00  0.00      P1   C
+ATOM    249  HB1 LYS P  16      -2.493   3.997  -0.091  1.00  0.00      P1   H
+ATOM    250  HB2 LYS P  16      -3.333   5.478  -0.358  1.00  0.00      P1   H
+ATOM    251  CG  LYS P  16      -3.661   4.003  -1.971  1.00  0.00      P1   C
+ATOM    252  HG1 LYS P  16      -4.057   4.738  -2.704  1.00  0.00      P1   H
+ATOM    253  HG2 LYS P  16      -3.027   3.421  -2.674  1.00  0.00      P1   H
+ATOM    254  CD  LYS P  16      -4.731   3.232  -1.204  1.00  0.00      P1   C
+ATOM    255  HD1 LYS P  16      -4.274   2.341  -0.724  1.00  0.00      P1   H
+ATOM    256  HD2 LYS P  16      -5.150   3.761  -0.321  1.00  0.00      P1   H
+ATOM    257  CE  LYS P  16      -5.826   2.648  -2.141  1.00  0.00      P1   C
+ATOM    258  HE1 LYS P  16      -6.333   3.537  -2.574  1.00  0.00      P1   H
+ATOM    259  HE2 LYS P  16      -5.447   1.938  -2.906  1.00  0.00      P1   H
+ATOM    260  NZ  LYS P  16      -6.809   1.955  -1.314  1.00  0.00      P1   N
+ATOM    261  HZ1 LYS P  16      -7.586   1.656  -1.938  1.00  0.00      P1   H
+ATOM    262  HZ2 LYS P  16      -6.363   1.111  -0.904  1.00  0.00      P1   H
+ATOM    263  HZ3 LYS P  16      -7.250   2.540  -0.575  1.00  0.00      P1   H
+ATOM    264  C   LYS P  16      -1.070   6.543  -0.575  1.00  0.00      P1   C
+ATOM    265  O   LYS P  16      -1.436   7.705  -0.780  1.00  0.00      P1   O
+ATOM    266  N   VAL P  17      -0.161   6.317   0.390  1.00  0.00      P1   N
+ATOM    267  HN  VAL P  17       0.092   5.395   0.672  1.00  0.00      P1   H
+ATOM    268  CA  VAL P  17       0.449   7.381   1.198  1.00  0.00      P1   C
+ATOM    269  HA  VAL P  17      -0.344   8.094   1.365  1.00  0.00      P1   H
+ATOM    270  CB  VAL P  17       0.982   6.716   2.408  1.00  0.00      P1   C
+ATOM    271  HB  VAL P  17       1.669   5.866   2.204  1.00  0.00      P1   H
+ATOM    272  CG1 VAL P  17       1.851   7.733   3.208  1.00  0.00      P1   C
+ATOM    273 HG11 VAL P  17       1.262   8.672   3.281  1.00  0.00      P1   H
+ATOM    274 HG12 VAL P  17       1.917   7.342   4.245  1.00  0.00      P1   H
+ATOM    275 HG13 VAL P  17       2.909   7.921   2.927  1.00  0.00      P1   H
+ATOM    276  CG2 VAL P  17      -0.178   6.191   3.217  1.00  0.00      P1   C
+ATOM    277 HG21 VAL P  17      -0.585   5.359   2.604  1.00  0.00      P1   H
+ATOM    278 HG22 VAL P  17       0.093   5.667   4.159  1.00  0.00      P1   H
+ATOM    279 HG23 VAL P  17      -0.986   6.932   3.391  1.00  0.00      P1   H
+ATOM    280  C   VAL P  17       1.407   8.192   0.390  1.00  0.00      P1   C
+ATOM    281  O   VAL P  17       1.523   9.388   0.564  1.00  0.00      P1   O
+ATOM    282  N   SER P  18       2.184   7.703  -0.522  1.00  0.00      P1   N
+ATOM    283  HN  SER P  18       2.461   6.748  -0.473  1.00  0.00      P1   H
+ATOM    284  CA  SER P  18       2.907   8.486  -1.522  1.00  0.00      P1   C
+ATOM    285  HA  SER P  18       3.525   9.195  -0.990  1.00  0.00      P1   H
+ATOM    286  CB  SER P  18       3.938   7.616  -2.415  1.00  0.00      P1   C
+ATOM    287  HB1 SER P  18       3.488   6.912  -3.148  1.00  0.00      P1   H
+ATOM    288  HB2 SER P  18       4.496   8.308  -3.081  1.00  0.00      P1   H
+ATOM    289  OG  SER P  18       4.768   6.733  -1.670  1.00  0.00      P1   O
+ATOM    290  HG1 SER P  18       4.636   5.841  -1.999  1.00  0.00      P1   H
+ATOM    291  C   SER P  18       1.970   9.348  -2.410  1.00  0.00      P1   C
+ATOM    292  O   SER P  18       2.277  10.508  -2.660  1.00  0.00      P1   O
+ATOM    293  N   GLU P  19       0.858   8.783  -2.784  1.00  0.00      P1   N
+ATOM    294  HN  GLU P  19       0.793   7.801  -2.625  1.00  0.00      P1   H
+ATOM    295  CA  GLU P  19      -0.134   9.388  -3.611  1.00  0.00      P1   C
+ATOM    296  HA  GLU P  19       0.326   9.620  -4.559  1.00  0.00      P1   H
+ATOM    297  CB  GLU P  19      -1.087   8.315  -4.148  1.00  0.00      P1   C
+ATOM    298  HB1 GLU P  19      -0.548   7.350  -4.260  1.00  0.00      P1   H
+ATOM    299  HB2 GLU P  19      -1.928   8.298  -3.422  1.00  0.00      P1   H
+ATOM    300  CG  GLU P  19      -1.585   8.608  -5.557  1.00  0.00      P1   C
+ATOM    301  HG1 GLU P  19      -1.826   9.678  -5.733  1.00  0.00      P1   H
+ATOM    302  HG2 GLU P  19      -0.696   8.658  -6.223  1.00  0.00      P1   H
+ATOM    303  CD  GLU P  19      -2.651   7.670  -6.147  1.00  0.00      P1   C
+ATOM    304  OE1 GLU P  19      -3.257   6.765  -5.531  1.00  0.00      P1   O
+ATOM    305  OE2 GLU P  19      -2.691   7.775  -7.448  1.00  0.00      P1   O
+ATOM    306  C   GLU P  19      -0.938  10.588  -3.140  1.00  0.00      P1   C
+ATOM    307  O   GLU P  19      -1.118  11.595  -3.753  1.00  0.00      P1   O
+ATOM    308  N   LYS P  20      -1.531  10.577  -1.926  1.00  0.00      P1   N
+ATOM    309  HN  LYS P  20      -1.417   9.773  -1.349  1.00  0.00      P1   H
+ATOM    310  CA  LYS P  20      -2.415  11.613  -1.446  1.00  0.00      P1   C
+ATOM    311  HA  LYS P  20      -2.986  11.946  -2.301  1.00  0.00      P1   H
+ATOM    312  CB  LYS P  20      -3.377  11.040  -0.387  1.00  0.00      P1   C
+ATOM    313  HB1 LYS P  20      -2.747  10.842   0.507  1.00  0.00      P1   H
+ATOM    314  HB2 LYS P  20      -3.991  11.908  -0.067  1.00  0.00      P1   H
+ATOM    315  CG  LYS P  20      -4.198   9.895  -0.916  1.00  0.00      P1   C
+ATOM    316  HG1 LYS P  20      -4.664  10.207  -1.874  1.00  0.00      P1   H
+ATOM    317  HG2 LYS P  20      -3.475   9.088  -1.163  1.00  0.00      P1   H
+ATOM    318  CD  LYS P  20      -5.378   9.408   0.003  1.00  0.00      P1   C
+ATOM    319  HD1 LYS P  20      -5.026   9.316   1.053  1.00  0.00      P1   H
+ATOM    320  HD2 LYS P  20      -6.166  10.185  -0.089  1.00  0.00      P1   H
+ATOM    321  CE  LYS P  20      -5.976   8.028  -0.202  1.00  0.00      P1   C
+ATOM    322  HE1 LYS P  20      -5.394   7.089  -0.091  1.00  0.00      P1   H
+ATOM    323  HE2 LYS P  20      -6.811   7.941   0.526  1.00  0.00      P1   H
+ATOM    324  NZ  LYS P  20      -6.640   7.978  -1.517  1.00  0.00      P1   N
+ATOM    325  HZ1 LYS P  20      -5.922   7.834  -2.255  1.00  0.00      P1   H
+ATOM    326  HZ2 LYS P  20      -7.249   7.146  -1.654  1.00  0.00      P1   H
+ATOM    327  HZ3 LYS P  20      -7.229   8.779  -1.820  1.00  0.00      P1   H
+ATOM    328  C   LYS P  20      -1.618  12.806  -0.896  1.00  0.00      P1   C
+ATOM    329  O   LYS P  20      -0.542  12.843  -0.339  1.00  0.00      P1   O
+ATOM    330  N   VAL P  21      -2.125  14.040  -0.997  1.00  0.00      P1   N
+ATOM    331  HN  VAL P  21      -1.589  14.757  -0.557  1.00  0.00      P1   H
+ATOM    332  CA  VAL P  21      -3.341  14.644  -1.614  1.00  0.00      P1   C
+ATOM    333  HA  VAL P  21      -4.030  13.843  -1.835  1.00  0.00      P1   H
+ATOM    334  CB  VAL P  21      -4.011  15.609  -0.669  1.00  0.00      P1   C
+ATOM    335  HB  VAL P  21      -3.257  16.407  -0.499  1.00  0.00      P1   H
+ATOM    336  CG1 VAL P  21      -5.212  16.342  -1.292  1.00  0.00      P1   C
+ATOM    337 HG11 VAL P  21      -5.977  15.564  -1.503  1.00  0.00      P1   H
+ATOM    338 HG12 VAL P  21      -5.593  17.171  -0.658  1.00  0.00      P1   H
+ATOM    339 HG13 VAL P  21      -4.935  16.791  -2.269  1.00  0.00      P1   H
+ATOM    340  CG2 VAL P  21      -4.323  14.775   0.580  1.00  0.00      P1   C
+ATOM    341 HG21 VAL P  21      -4.865  15.497   1.228  1.00  0.00      P1   H
+ATOM    342 HG22 VAL P  21      -5.069  13.998   0.307  1.00  0.00      P1   H
+ATOM    343 HG23 VAL P  21      -3.539  14.330   1.230  1.00  0.00      P1   H
+ATOM    344  C   VAL P  21      -3.010  15.272  -2.959  1.00  0.00      P1   C
+ATOM    345  O   VAL P  21      -3.839  15.319  -3.860  1.00  0.00      P1   O
+ATOM    346  C   GLY P  22      -1.397  15.470  -5.620  1.00  0.00      P1   C
+ATOM    347  OT1 GLY P  22      -2.148  14.836  -5.435  1.00  0.00      P1   O
+ATOM    348  OT2 GLY P  22      -0.850  15.846  -6.368  1.00  0.00      P1   O
+ATOM    349  N   GLY P  22      -1.649  15.599  -3.086  1.00  0.00      P1   N
+ATOM    350  HN  GLY P  22      -1.161  15.595  -2.216  1.00  0.00      P1   H
+ATOM    351  CA  GLY P  22      -0.894  16.102  -4.234  1.00  0.00      P1   C
+ATOM    352  HA1 GLY P  22       0.165  15.890  -4.210  1.00  0.00      P1   H
+ATOM    353  HA2 GLY P  22      -1.082  17.164  -4.273  1.00  0.00      P1   H
+ATOM    354  OH2 TIP3W   2     -18.446  29.454 -17.866  1.00  0.00      WT1  O
+ATOM    355  H1  TIP3W   2     -18.264  28.553 -17.877  1.00  0.00      WT1  H
+ATOM    356  H2  TIP3W   2     -19.283  29.515 -18.282  1.00  0.00      WT1  H
+ATOM    357  OH2 TIP3W   3      -9.830  20.937 -19.338  1.00  0.00      WT1  O
+ATOM    358  H1  TIP3W   3     -10.059  20.959 -18.361  1.00  0.00      WT1  H
+ATOM    359  H2  TIP3W   3     -10.547  21.340 -19.740  1.00  0.00      WT1  H
+ATOM    360  OH2 TIP3W   5     -18.918 -22.325  -7.290  1.00  0.00      WT1  O
+ATOM    361  H1  TIP3W   5     -19.362 -21.956  -8.093  1.00  0.00      WT1  H
+ATOM    362  H2  TIP3W   5     -19.494 -22.028  -6.567  1.00  0.00      WT1  H
+ATOM    363  OH2 TIP3W   7     -16.553 -27.531  -2.303  1.00  0.00      WT1  O
+ATOM    364  H1  TIP3W   7     -16.508 -27.183  -1.396  1.00  0.00      WT1  H
+ATOM    365  H2  TIP3W   7     -15.994 -28.319  -2.233  1.00  0.00      WT1  H
+ATOM    366  OH2 TIP3W   8     -18.017 -28.447   6.693  1.00  0.00      WT1  O
+ATOM    367  H1  TIP3W   8     -18.627 -29.247   6.786  1.00  0.00      WT1  H
+ATOM    368  H2  TIP3W   8     -18.591 -27.752   6.228  1.00  0.00      WT1  H
+ATOM    369  OH2 TIP3W  15     -21.611 -18.400  15.373  1.00  0.00      WT1  O
+ATOM    370  H1  TIP3W  15     -21.449 -19.144  14.772  1.00  0.00      WT1  H
+ATOM    371  H2  TIP3W  15     -21.967 -18.868  16.166  1.00  0.00      WT1  H
+ATOM    372  OH2 TIP3W  21     -17.400 -15.711 -11.122  1.00  0.00      WT1  O
+ATOM    373  H1  TIP3W  21     -16.503 -15.428 -11.378  1.00  0.00      WT1  H
+ATOM    374  H2  TIP3W  21     -17.249 -16.575 -10.704  1.00  0.00      WT1  H
+ATOM    375  OH2 TIP3W  26      -8.149 -26.613   7.362  1.00  0.00      WT1  O
+ATOM    376  H1  TIP3W  26      -9.062 -27.088   7.338  1.00  0.00      WT1  H
+ATOM    377  H2  TIP3W  26      -7.602 -27.294   7.779  1.00  0.00      WT1  H
+ATOM    378  OH2 TIP3W  29     -14.262 -18.596  -1.862  1.00  0.00      WT1  O
+ATOM    379  H1  TIP3W  29     -13.953 -19.059  -1.082  1.00  0.00      WT1  H
+ATOM    380  H2  TIP3W  29     -14.080 -19.291  -2.549  1.00  0.00      WT1  H
+ATOM    381  OH2 TIP3W  30     -11.124  -6.381   8.179  1.00  0.00      WT1  O
+ATOM    382  H1  TIP3W  30     -11.200  -5.712   8.882  1.00  0.00      WT1  H
+ATOM    383  H2  TIP3W  30     -11.967  -6.327   7.742  1.00  0.00      WT1  H
+ATOM    384  OH2 TIP3W  44     -18.800 -16.089 -21.884  1.00  0.00      WT1  O
+ATOM    385  H1  TIP3W  44     -18.805 -17.019 -21.998  1.00  0.00      WT1  H
+ATOM    386  H2  TIP3W  44     -18.058 -15.827 -22.413  1.00  0.00      WT1  H
+ATOM    387  OH2 TIP3W  46     -16.381 -25.416  -4.752  1.00  0.00      WT1  O
+ATOM    388  H1  TIP3W  46     -15.804 -25.060  -4.042  1.00  0.00      WT1  H
+ATOM    389  H2  TIP3W  46     -17.277 -25.345  -4.394  1.00  0.00      WT1  H
+ATOM    390  OH2 TIP3W  47      -6.460 -17.706 -18.617  1.00  0.00      WT1  O
+ATOM    391  H1  TIP3W  47      -6.516 -18.135 -19.468  1.00  0.00      WT1  H
+ATOM    392  H2  TIP3W  47      -5.781 -16.953 -18.749  1.00  0.00      WT1  H
+ATOM    393  OH2 TIP3W  48     -19.836 -23.563 -13.565  1.00  0.00      WT1  O
+ATOM    394  H1  TIP3W  48     -20.476 -24.117 -13.196  1.00  0.00      WT1  H
+ATOM    395  H2  TIP3W  48     -20.422 -23.162 -14.232  1.00  0.00      WT1  H
+ATOM    396  OH2 TIP3W  52     -18.651 -16.212  -1.085  1.00  0.00      WT1  O
+ATOM    397  H1  TIP3W  52     -17.716 -16.373  -1.209  1.00  0.00      WT1  H
+ATOM    398  H2  TIP3W  52     -18.931 -17.040  -0.613  1.00  0.00      WT1  H
+ATOM    399  OH2 TIP3W  53     -19.595 -21.245   4.666  1.00  0.00      WT1  O
+ATOM    400  H1  TIP3W  53     -18.992 -21.439   3.935  1.00  0.00      WT1  H
+ATOM    401  H2  TIP3W  53     -20.172 -20.632   4.236  1.00  0.00      WT1  H
+ATOM    402  OH2 TIP3W  55     -18.346 -25.370   3.887  1.00  0.00      WT1  O
+ATOM    403  H1  TIP3W  55     -17.930 -24.576   3.464  1.00  0.00      WT1  H
+ATOM    404  H2  TIP3W  55     -18.800 -24.979   4.618  1.00  0.00      WT1  H
+ATOM    405  OH2 TIP3W  56     -15.414 -25.408  15.387  1.00  0.00      WT1  O
+ATOM    406  H1  TIP3W  56     -15.546 -24.857  16.133  1.00  0.00      WT1  H
+ATOM    407  H2  TIP3W  56     -16.342 -25.651  15.069  1.00  0.00      WT1  H
+ATOM    408  OH2 TIP3W  64     -11.912 -23.498 -18.208  1.00  0.00      WT1  O
+ATOM    409  H1  TIP3W  64     -11.588 -23.536 -17.262  1.00  0.00      WT1  H
+ATOM    410  H2  TIP3W  64     -12.838 -23.137 -18.119  1.00  0.00      WT1  H
+ATOM    411  OH2 TIP3W  65     -17.561  30.304 -14.283  1.00  0.00      WT1  O
+ATOM    412  H1  TIP3W  65     -17.267  29.393 -14.381  1.00  0.00      WT1  H
+ATOM    413  H2  TIP3W  65     -17.142  30.710 -15.073  1.00  0.00      WT1  H
+ATOM    414  OH2 TIP3W  67     -22.584 -26.740  -8.603  1.00  0.00      WT1  O
+ATOM    415  H1  TIP3W  67     -22.103 -26.417  -9.364  1.00  0.00      WT1  H
+ATOM    416  H2  TIP3W  67     -21.978 -26.626  -7.847  1.00  0.00      WT1  H
+ATOM    417  OH2 TIP3W  68     -12.704 -23.251  -8.278  1.00  0.00      WT1  O
+ATOM    418  H1  TIP3W  68     -13.012 -22.654  -7.597  1.00  0.00      WT1  H
+ATOM    419  H2  TIP3W  68     -12.565 -24.143  -7.905  1.00  0.00      WT1  H
+ATOM    420  OH2 TIP3W  71     -14.622 -26.300   6.259  1.00  0.00      WT1  O
+ATOM    421  H1  TIP3W  71     -14.344 -27.201   6.405  1.00  0.00      WT1  H
+ATOM    422  H2  TIP3W  71     -14.164 -25.862   7.043  1.00  0.00      WT1  H
+ATOM    423  OH2 TIP3W  75       1.591 -18.136  14.932  1.00  0.00      WT1  O
+ATOM    424  H1  TIP3W  75       0.948 -18.465  14.265  1.00  0.00      WT1  H
+ATOM    425  H2  TIP3W  75       2.476 -18.325  14.488  1.00  0.00      WT1  H
+ATOM    426  OH2 TIP3W  76     -16.270 -27.119   4.301  1.00  0.00      WT1  O
+ATOM    427  H1  TIP3W  76     -15.946 -26.776   5.169  1.00  0.00      WT1  H
+ATOM    428  H2  TIP3W  76     -17.023 -26.555   4.086  1.00  0.00      WT1  H
+ATOM    429  OH2 TIP3W  85     -13.663  31.072 -18.928  1.00  0.00      WT1  O
+ATOM    430  H1  TIP3W  85     -13.910  31.813 -19.439  1.00  0.00      WT1  H
+ATOM    431  H2  TIP3W  85     -12.688  31.119 -19.065  1.00  0.00      WT1  H
+ATOM    432  OH2 TIP3W  86      -9.697  -2.747 -14.107  1.00  0.00      WT1  O
+ATOM    433  H1  TIP3W  86     -10.008  -2.611 -13.219  1.00  0.00      WT1  H
+ATOM    434  H2  TIP3W  86      -8.822  -3.070 -13.982  1.00  0.00      WT1  H
+ATOM    435  OH2 TIP3W  87     -20.925 -25.726 -21.251  1.00  0.00      WT1  O
+ATOM    436  H1  TIP3W  87     -20.643 -26.668 -21.213  1.00  0.00      WT1  H
+ATOM    437  H2  TIP3W  87     -21.808 -25.808 -21.711  1.00  0.00      WT1  H
+ATOM    438  OH2 TIP3W  88     -17.765 -11.804 -11.955  1.00  0.00      WT1  O
+ATOM    439  H1  TIP3W  88     -17.120 -11.625 -11.231  1.00  0.00      WT1  H
+ATOM    440  H2  TIP3W  88     -17.202 -11.493 -12.738  1.00  0.00      WT1  H
+ATOM    441  OH2 TIP3W  90      -7.564 -11.552 -10.363  1.00  0.00      WT1  O
+ATOM    442  H1  TIP3W  90      -8.364 -11.598  -9.902  1.00  0.00      WT1  H
+ATOM    443  H2  TIP3W  90      -7.913 -11.350 -11.276  1.00  0.00      WT1  H
+ATOM    444  OH2 TIP3W  94     -21.247 -28.625  -0.380  1.00  0.00      WT1  O
+ATOM    445  H1  TIP3W  94     -21.747 -28.982  -1.107  1.00  0.00      WT1  H
+ATOM    446  H2  TIP3W  94     -20.811 -29.330  -0.056  1.00  0.00      WT1  H
+ATOM    447  OH2 TIP3W  95     -22.101 -17.270  -0.718  1.00  0.00      WT1  O
+ATOM    448  H1  TIP3W  95     -21.942 -16.982   0.155  1.00  0.00      WT1  H
+ATOM    449  H2  TIP3W  95     -22.274 -16.446  -1.219  1.00  0.00      WT1  H
+ATOM    450  OH2 TIP3W  96     -15.619  24.364  11.873  1.00  0.00      WT1  O
+ATOM    451  H1  TIP3W  96     -15.548  24.917  11.050  1.00  0.00      WT1  H
+ATOM    452  H2  TIP3W  96     -16.371  23.765  11.727  1.00  0.00      WT1  H
+ATOM    453  OH2 TIP3W  97      -9.443 -18.612  10.285  1.00  0.00      WT1  O
+ATOM    454  H1  TIP3W  97      -9.655 -18.854  11.162  1.00  0.00      WT1  H
+ATOM    455  H2  TIP3W  97      -9.063 -17.745  10.325  1.00  0.00      WT1  H
+ATOM    456  OH2 TIP3W  98     -10.165 -11.812   8.149  1.00  0.00      WT1  O
+ATOM    457  H1  TIP3W  98     -10.256 -11.786   9.109  1.00  0.00      WT1  H
+ATOM    458  H2  TIP3W  98     -10.305 -10.881   7.869  1.00  0.00      WT1  H
+ATOM    459  OH2 TIP3W  99     -12.631 -14.774  18.013  1.00  0.00      WT1  O
+ATOM    460  H1  TIP3W  99     -13.545 -14.546  18.173  1.00  0.00      WT1  H
+ATOM    461  H2  TIP3W  99     -12.381 -15.444  18.754  1.00  0.00      WT1  H
+ATOM    462  OH2 TIP3W 108     -16.978  -8.489 -10.235  1.00  0.00      WT1  O
+ATOM    463  H1  TIP3W 108     -17.746  -8.785 -10.649  1.00  0.00      WT1  H
+ATOM    464  H2  TIP3W 108     -16.549  -8.071 -10.986  1.00  0.00      WT1  H
+ATOM    465  OH2 TIP3W 111     -12.160 -24.803 -20.790  1.00  0.00      WT1  O
+ATOM    466  H1  TIP3W 111     -11.825 -24.006 -21.200  1.00  0.00      WT1  H
+ATOM    467  H2  TIP3W 111     -12.338 -24.518 -19.886  1.00  0.00      WT1  H
+ATOM    468  OH2 TIP3W 112     -14.017  -6.723 -10.983  1.00  0.00      WT1  O
+ATOM    469  H1  TIP3W 112     -13.463  -6.865 -10.179  1.00  0.00      WT1  H
+ATOM    470  H2  TIP3W 112     -13.781  -5.812 -11.267  1.00  0.00      WT1  H
+ATOM    471  OH2 TIP3W 113     -18.317  -9.655  -6.929  1.00  0.00      WT1  O
+ATOM    472  H1  TIP3W 113     -18.437  -8.727  -7.306  1.00  0.00      WT1  H
+ATOM    473  H2  TIP3W 113     -17.525  -9.611  -6.418  1.00  0.00      WT1  H
+ATOM    474  OH2 TIP3W 115     -18.987 -18.718   0.389  1.00  0.00      WT1  O
+ATOM    475  H1  TIP3W 115     -19.156 -19.531   0.868  1.00  0.00      WT1  H
+ATOM    476  H2  TIP3W 115     -18.025 -18.638   0.467  1.00  0.00      WT1  H
+ATOM    477  OH2 TIP3W 116      -2.634 -30.446   2.970  1.00  0.00      WT1  O
+ATOM    478  H1  TIP3W 116      -2.172 -31.328   2.885  1.00  0.00      WT1  H
+ATOM    479  H2  TIP3W 116      -1.919 -29.754   2.819  1.00  0.00      WT1  H
+ATOM    480  OH2 TIP3W 123       0.931 -21.368  19.590  1.00  0.00      WT1  O
+ATOM    481  H1  TIP3W 123       0.101 -21.835  19.700  1.00  0.00      WT1  H
+ATOM    482  H2  TIP3W 123       1.424 -21.901  20.167  1.00  0.00      WT1  H
+ATOM    483  OH2 TIP3W 125      -0.014 -26.165 -19.716  1.00  0.00      WT1  O
+ATOM    484  H1  TIP3W 125      -0.881 -26.562 -19.364  1.00  0.00      WT1  H
+ATOM    485  H2  TIP3W 125       0.365 -26.748 -20.336  1.00  0.00      WT1  H
+ATOM    486  OH2 TIP3W 129     -14.804  -4.061  -2.553  1.00  0.00      WT1  O
+ATOM    487  H1  TIP3W 129     -13.931  -4.173  -2.080  1.00  0.00      WT1  H
+ATOM    488  H2  TIP3W 129     -14.917  -3.112  -2.750  1.00  0.00      WT1  H
+ATOM    489  OH2 TIP3W 130     -11.660 -27.042 -22.176  1.00  0.00      WT1  O
+ATOM    490  H1  TIP3W 130     -11.448 -27.638 -21.440  1.00  0.00      WT1  H
+ATOM    491  H2  TIP3W 130     -11.929 -26.195 -21.701  1.00  0.00      WT1  H
+ATOM    492  OH2 TIP3W 131      16.094  -7.762   2.562  1.00  0.00      WT1  O
+ATOM    493  H1  TIP3W 131      16.035  -7.023   1.941  1.00  0.00      WT1  H
+ATOM    494  H2  TIP3W 131      16.474  -7.433   3.386  1.00  0.00      WT1  H
+ATOM    495  OH2 TIP3W 133     -13.939 -28.093  -3.916  1.00  0.00      WT1  O
+ATOM    496  H1  TIP3W 133     -14.622 -28.796  -3.868  1.00  0.00      WT1  H
+ATOM    497  H2  TIP3W 133     -14.543 -27.343  -4.041  1.00  0.00      WT1  H
+ATOM    498  OH2 TIP3W 134     -14.205 -15.088   0.081  1.00  0.00      WT1  O
+ATOM    499  H1  TIP3W 134     -15.070 -15.067   0.501  1.00  0.00      WT1  H
+ATOM    500  H2  TIP3W 134     -14.155 -14.144  -0.185  1.00  0.00      WT1  H
+ATOM    501  OH2 TIP3W 135     -18.244 -21.019   2.077  1.00  0.00      WT1  O
+ATOM    502  H1  TIP3W 135     -17.744 -21.710   2.484  1.00  0.00      WT1  H
+ATOM    503  H2  TIP3W 135     -17.683 -20.259   2.384  1.00  0.00      WT1  H
+ATOM    504  OH2 TIP3W 137     -20.916 -16.732   5.972  1.00  0.00      WT1  O
+ATOM    505  H1  TIP3W 137     -20.466 -16.457   6.780  1.00  0.00      WT1  H
+ATOM    506  H2  TIP3W 137     -21.823 -16.890   6.274  1.00  0.00      WT1  H
+ATOM    507  OH2 TIP3W 145      -6.116  -4.318 -21.013  1.00  0.00      WT1  O
+ATOM    508  H1  TIP3W 145      -5.732  -5.177 -20.695  1.00  0.00      WT1  H
+ATOM    509  H2  TIP3W 145      -7.053  -4.551 -21.106  1.00  0.00      WT1  H
+ATOM    510  OH2 TIP3W 146     -14.210   0.507 -14.458  1.00  0.00      WT1  O
+ATOM    511  H1  TIP3W 146     -13.486  -0.124 -14.460  1.00  0.00      WT1  H
+ATOM    512  H2  TIP3W 146     -13.779   1.388 -14.626  1.00  0.00      WT1  H
+ATOM    513  OH2 TIP3W 149     -21.784  -7.323 -17.671  1.00  0.00      WT1  O
+ATOM    514  H1  TIP3W 149     -22.007  -6.342 -17.689  1.00  0.00      WT1  H
+ATOM    515  H2  TIP3W 149     -20.791  -7.244 -17.749  1.00  0.00      WT1  H
+ATOM    516  OH2 TIP3W 150     -18.287 -14.633 -16.025  1.00  0.00      WT1  O
+ATOM    517  H1  TIP3W 150     -19.283 -14.604 -15.872  1.00  0.00      WT1  H
+ATOM    518  H2  TIP3W 150     -18.053 -13.652 -16.270  1.00  0.00      WT1  H
+ATOM    519  OH2 TIP3W 152     -13.694 -19.430 -17.873  1.00  0.00      WT1  O
+ATOM    520  H1  TIP3W 152     -14.467 -19.929 -17.751  1.00  0.00      WT1  H
+ATOM    521  H2  TIP3W 152     -13.244 -19.850 -18.658  1.00  0.00      WT1  H
+ATOM    522  OH2 TIP3W 153     -19.878 -11.438   1.310  1.00  0.00      WT1  O
+ATOM    523  H1  TIP3W 153     -19.997 -11.462   0.362  1.00  0.00      WT1  H
+ATOM    524  H2  TIP3W 153     -19.463 -10.572   1.355  1.00  0.00      WT1  H
+ATOM    525  OH2 TIP3W 155     -20.158 -19.676   7.293  1.00  0.00      WT1  O
+ATOM    526  H1  TIP3W 155     -19.867 -20.334   6.636  1.00  0.00      WT1  H
+ATOM    527  H2  TIP3W 155     -20.004 -18.865   6.814  1.00  0.00      WT1  H
+ATOM    528  OH2 TIP3W 156     -11.305  -0.821   1.032  1.00  0.00      WT1  O
+ATOM    529  H1  TIP3W 156     -11.439  -1.769   0.854  1.00  0.00      WT1  H
+ATOM    530  H2  TIP3W 156     -10.455  -0.846   1.508  1.00  0.00      WT1  H
+ATOM    531  OH2 TIP3W 163     -11.894   3.444  19.950  1.00  0.00      WT1  O
+ATOM    532  H1  TIP3W 163     -11.797   3.194  19.043  1.00  0.00      WT1  H
+ATOM    533  H2  TIP3W 163     -11.883   2.626  20.449  1.00  0.00      WT1  H
+ATOM    534  OH2 TIP3W 167     -20.412 -13.939 -20.982  1.00  0.00      WT1  O
+ATOM    535  H1  TIP3W 167     -19.954 -14.779 -20.991  1.00  0.00      WT1  H
+ATOM    536  H2  TIP3W 167     -19.655 -13.287 -20.913  1.00  0.00      WT1  H
+ATOM    537  OH2 TIP3W 174     -20.774   8.221 -18.700  1.00  0.00      WT1  O
+ATOM    538  H1  TIP3W 174     -20.357   9.134 -18.800  1.00  0.00      WT1  H
+ATOM    539  H2  TIP3W 174     -20.882   8.110 -17.758  1.00  0.00      WT1  H
+ATOM    540  OH2 TIP3W 177     -17.538 -23.361  13.384  1.00  0.00      WT1  O
+ATOM    541  H1  TIP3W 177     -17.522 -22.518  13.865  1.00  0.00      WT1  H
+ATOM    542  H2  TIP3W 177     -17.964 -23.183  12.549  1.00  0.00      WT1  H
+ATOM    543  OH2 TIP3W 178     -17.768   4.451  -5.407  1.00  0.00      WT1  O
+ATOM    544  H1  TIP3W 178     -18.440   3.813  -5.727  1.00  0.00      WT1  H
+ATOM    545  H2  TIP3W 178     -17.602   4.193  -4.509  1.00  0.00      WT1  H
+ATOM    546  OH2 TIP3W 179     -13.000   2.898  13.069  1.00  0.00      WT1  O
+ATOM    547  H1  TIP3W 179     -12.633   3.419  13.815  1.00  0.00      WT1  H
+ATOM    548  H2  TIP3W 179     -12.323   3.104  12.337  1.00  0.00      WT1  H
+ATOM    549  OH2 TIP3W 180     -10.196  -5.100  14.166  1.00  0.00      WT1  O
+ATOM    550  H1  TIP3W 180     -10.741  -4.294  14.099  1.00  0.00      WT1  H
+ATOM    551  H2  TIP3W 180     -10.541  -5.487  14.981  1.00  0.00      WT1  H
+ATOM    552  OH2 TIP3W 190     -13.252  10.899 -17.191  1.00  0.00      WT1  O
+ATOM    553  H1  TIP3W 190     -12.731  10.287 -17.773  1.00  0.00      WT1  H
+ATOM    554  H2  TIP3W 190     -13.916  11.186 -17.829  1.00  0.00      WT1  H
+ATOM    555  OH2 TIP3W 191     -21.255   3.735 -20.493  1.00  0.00      WT1  O
+ATOM    556  H1  TIP3W 191     -22.221   3.724 -20.231  1.00  0.00      WT1  H
+ATOM    557  H2  TIP3W 191     -20.914   2.877 -20.161  1.00  0.00      WT1  H
+ATOM    558  OH2 TIP3W 195     -19.670  -0.494 -14.216  1.00  0.00      WT1  O
+ATOM    559  H1  TIP3W 195     -18.813  -0.020 -14.178  1.00  0.00      WT1  H
+ATOM    560  H2  TIP3W 195     -20.361   0.172 -14.166  1.00  0.00      WT1  H
+ATOM    561  OH2 TIP3W 196     -19.726   8.571 -11.239  1.00  0.00      WT1  O
+ATOM    562  H1  TIP3W 196     -20.217   8.906 -10.442  1.00  0.00      WT1  H
+ATOM    563  H2  TIP3W 196     -20.185   8.967 -11.993  1.00  0.00      WT1  H
+ATOM    564  OH2 TIP3W 198     -16.507   0.949   2.403  1.00  0.00      WT1  O
+ATOM    565  H1  TIP3W 198     -16.103   1.530   3.071  1.00  0.00      WT1  H
+ATOM    566  H2  TIP3W 198     -17.404   1.384   2.302  1.00  0.00      WT1  H
+ATOM    567  OH2 TIP3W 201     -19.064  -2.713   4.081  1.00  0.00      WT1  O
+ATOM    568  H1  TIP3W 201     -19.607  -3.168   4.841  1.00  0.00      WT1  H
+ATOM    569  H2  TIP3W 201     -19.696  -2.157   3.693  1.00  0.00      WT1  H
+ATOM    570  OH2 TIP3W 202      -7.242   2.331   9.537  1.00  0.00      WT1  O
+ATOM    571  H1  TIP3W 202      -7.060   3.138   9.966  1.00  0.00      WT1  H
+ATOM    572  H2  TIP3W 202      -7.673   2.618   8.690  1.00  0.00      WT1  H
+ATOM    573  OH2 TIP3W 212     -13.522  -1.961  -5.498  1.00  0.00      WT1  O
+ATOM    574  H1  TIP3W 212     -12.690  -2.215  -5.113  1.00  0.00      WT1  H
+ATOM    575  H2  TIP3W 212     -14.088  -1.776  -4.703  1.00  0.00      WT1  H
+ATOM    576  OH2 TIP3W 222      -8.216   3.763  12.816  1.00  0.00      WT1  O
+ATOM    577  H1  TIP3W 222      -7.796   4.346  12.110  1.00  0.00      WT1  H
+ATOM    578  H2  TIP3W 222      -7.517   3.076  12.850  1.00  0.00      WT1  H
+ATOM    579  OH2 TIP3W 224       1.582  19.145   5.551  1.00  0.00      WT1  O
+ATOM    580  H1  TIP3W 224       2.253  18.571   5.999  1.00  0.00      WT1  H
+ATOM    581  H2  TIP3W 224       0.905  18.484   5.408  1.00  0.00      WT1  H
+ATOM    582  OH2 TIP3W 225     -20.457 -10.967  22.426  1.00  0.00      WT1  O
+ATOM    583  H1  TIP3W 225     -20.057 -10.124  22.717  1.00  0.00      WT1  H
+ATOM    584  H2  TIP3W 225     -21.196 -10.998  23.040  1.00  0.00      WT1  H
+ATOM    585  OH2 TIP3W 231     -10.914   0.744  18.281  1.00  0.00      WT1  O
+ATOM    586  H1  TIP3W 231     -11.429  -0.072  18.377  1.00  0.00      WT1  H
+ATOM    587  H2  TIP3W 231     -10.477   0.888  19.128  1.00  0.00      WT1  H
+ATOM    588  OH2 TIP3W 237     -22.021  -3.155 -21.611  1.00  0.00      WT1  O
+ATOM    589  H1  TIP3W 237     -21.123  -2.845 -21.458  1.00  0.00      WT1  H
+ATOM    590  H2  TIP3W 237     -22.000  -4.072 -21.406  1.00  0.00      WT1  H
+ATOM    591  OH2 TIP3W 238      -8.847   1.109  14.344  1.00  0.00      WT1  O
+ATOM    592  H1  TIP3W 238      -9.244   0.957  13.469  1.00  0.00      WT1  H
+ATOM    593  H2  TIP3W 238      -9.457   0.556  14.869  1.00  0.00      WT1  H
+ATOM    594  OH2 TIP3W 239      -8.974 -14.727  -4.572  1.00  0.00      WT1  O
+ATOM    595  H1  TIP3W 239      -8.842 -14.993  -3.686  1.00  0.00      WT1  H
+ATOM    596  H2  TIP3W 239      -8.060 -14.576  -4.847  1.00  0.00      WT1  H
+ATOM    597  OH2 TIP3W 242     -12.471  17.534   6.130  1.00  0.00      WT1  O
+ATOM    598  H1  TIP3W 242     -11.973  16.801   5.792  1.00  0.00      WT1  H
+ATOM    599  H2  TIP3W 242     -12.084  17.685   6.961  1.00  0.00      WT1  H
+ATOM    600  OH2 TIP3W 252     -12.728   5.987 -17.638  1.00  0.00      WT1  O
+ATOM    601  H1  TIP3W 252     -13.500   5.725 -17.202  1.00  0.00      WT1  H
+ATOM    602  H2  TIP3W 252     -12.301   6.596 -17.111  1.00  0.00      WT1  H
+ATOM    603  OH2 TIP3W 253     -12.504   2.267 -11.260  1.00  0.00      WT1  O
+ATOM    604  H1  TIP3W 253     -12.378   2.716 -10.399  1.00  0.00      WT1  H
+ATOM    605  H2  TIP3W 253     -13.138   2.881 -11.649  1.00  0.00      WT1  H
+ATOM    606  OH2 TIP3W 255     -15.352  13.221 -20.999  1.00  0.00      WT1  O
+ATOM    607  H1  TIP3W 255     -14.769  12.848 -21.666  1.00  0.00      WT1  H
+ATOM    608  H2  TIP3W 255     -14.775  13.895 -20.637  1.00  0.00      WT1  H
+ATOM    609  OH2 TIP3W 257     -16.701   2.805 -15.631  1.00  0.00      WT1  O
+ATOM    610  H1  TIP3W 257     -17.077   3.442 -16.303  1.00  0.00      WT1  H
+ATOM    611  H2  TIP3W 257     -15.784   2.672 -15.882  1.00  0.00      WT1  H
+ATOM    612  OH2 TIP3W 258     -12.266  11.390 -13.289  1.00  0.00      WT1  O
+ATOM    613  H1  TIP3W 258     -12.300  11.315 -12.295  1.00  0.00      WT1  H
+ATOM    614  H2  TIP3W 258     -12.866  12.188 -13.479  1.00  0.00      WT1  H
+ATOM    615  OH2 TIP3W 259     -13.101  12.437   5.335  1.00  0.00      WT1  O
+ATOM    616  H1  TIP3W 259     -13.624  12.156   4.531  1.00  0.00      WT1  H
+ATOM    617  H2  TIP3W 259     -13.472  13.262   5.468  1.00  0.00      WT1  H
+ATOM    618  OH2 TIP3W 261     -21.299  -8.275   0.543  1.00  0.00      WT1  O
+ATOM    619  H1  TIP3W 261     -21.351  -8.483   1.537  1.00  0.00      WT1  H
+ATOM    620  H2  TIP3W 261     -20.498  -7.698   0.445  1.00  0.00      WT1  H
+ATOM    621  OH2 TIP3W 267     -18.983  13.005  19.245  1.00  0.00      WT1  O
+ATOM    622  H1  TIP3W 267     -18.227  13.493  18.846  1.00  0.00      WT1  H
+ATOM    623  H2  TIP3W 267     -19.426  13.751  19.725  1.00  0.00      WT1  H
+ATOM    624  OH2 TIP3W 281     -16.004   5.373   4.206  1.00  0.00      WT1  O
+ATOM    625  H1  TIP3W 281     -15.746   4.497   4.021  1.00  0.00      WT1  H
+ATOM    626  H2  TIP3W 281     -15.403   5.635   4.946  1.00  0.00      WT1  H
+ATOM    627  OH2 TIP3W 283     -19.301  21.579  12.385  1.00  0.00      WT1  O
+ATOM    628  H1  TIP3W 283     -18.904  22.398  12.772  1.00  0.00      WT1  H
+ATOM    629  H2  TIP3W 283     -18.538  21.138  11.934  1.00  0.00      WT1  H
+ATOM    630  OH2 TIP3W 284     -14.930   8.605  14.180  1.00  0.00      WT1  O
+ATOM    631  H1  TIP3W 284     -14.206   7.938  14.238  1.00  0.00      WT1  H
+ATOM    632  H2  TIP3W 284     -14.477   9.385  13.959  1.00  0.00      WT1  H
+ATOM    633  OH2 TIP3W 285     -17.365  13.642   3.168  1.00  0.00      WT1  O
+ATOM    634  H1  TIP3W 285     -17.633  13.212   4.009  1.00  0.00      WT1  H
+ATOM    635  H2  TIP3W 285     -16.654  13.085   2.809  1.00  0.00      WT1  H
+ATOM    636  OH2 TIP3W 295     -14.502   0.469  -7.370  1.00  0.00      WT1  O
+ATOM    637  H1  TIP3W 295     -15.443   0.548  -7.413  1.00  0.00      WT1  H
+ATOM    638  H2  TIP3W 295     -14.309  -0.173  -6.697  1.00  0.00      WT1  H
+ATOM    639  OH2 TIP3W 302     -12.680  12.461  -3.931  1.00  0.00      WT1  O
+ATOM    640  H1  TIP3W 302     -12.897  12.119  -4.810  1.00  0.00      WT1  H
+ATOM    641  H2  TIP3W 302     -11.707  12.337  -3.903  1.00  0.00      WT1  H
+ATOM    642  OH2 TIP3W 303     -20.408  17.919  -1.856  1.00  0.00      WT1  O
+ATOM    643  H1  TIP3W 303     -19.509  17.565  -1.784  1.00  0.00      WT1  H
+ATOM    644  H2  TIP3W 303     -20.473  18.193  -2.752  1.00  0.00      WT1  H
+ATOM    645  OH2 TIP3W 305      -8.325  19.172   2.107  1.00  0.00      WT1  O
+ATOM    646  H1  TIP3W 305      -9.110  18.660   2.238  1.00  0.00      WT1  H
+ATOM    647  H2  TIP3W 305      -8.196  19.396   3.031  1.00  0.00      WT1  H
+ATOM    648  OH2 TIP3W 306     -19.700  15.512  12.126  1.00  0.00      WT1  O
+ATOM    649  H1  TIP3W 306     -19.444  16.181  12.809  1.00  0.00      WT1  H
+ATOM    650  H2  TIP3W 306     -20.594  15.229  12.303  1.00  0.00      WT1  H
+ATOM    651  OH2 TIP3W 307     -18.062  23.923  13.624  1.00  0.00      WT1  O
+ATOM    652  H1  TIP3W 307     -18.346  23.306  14.295  1.00  0.00      WT1  H
+ATOM    653  H2  TIP3W 307     -17.171  24.024  13.866  1.00  0.00      WT1  H
+ATOM    654  OH2 TIP3W 309     -20.577  19.614  15.622  1.00  0.00      WT1  O
+ATOM    655  H1  TIP3W 309     -21.199  20.265  15.887  1.00  0.00      WT1  H
+ATOM    656  H2  TIP3W 309     -20.003  19.439  16.457  1.00  0.00      WT1  H
+ATOM    657  OH2 TIP3W 316       0.760  13.079 -17.903  1.00  0.00      WT1  O
+ATOM    658  H1  TIP3W 316       0.069  12.976 -18.540  1.00  0.00      WT1  H
+ATOM    659  H2  TIP3W 316       1.155  12.158 -17.780  1.00  0.00      WT1  H
+ATOM    660  OH2 TIP3W 317     -15.267  19.818  -5.351  1.00  0.00      WT1  O
+ATOM    661  H1  TIP3W 317     -14.932  20.571  -5.901  1.00  0.00      WT1  H
+ATOM    662  H2  TIP3W 317     -15.288  20.244  -4.423  1.00  0.00      WT1  H
+ATOM    663  OH2 TIP3W 322     -10.304  12.277  -9.565  1.00  0.00      WT1  O
+ATOM    664  H1  TIP3W 322     -10.939  12.330  -8.848  1.00  0.00      WT1  H
+ATOM    665  H2  TIP3W 322      -9.418  12.064  -9.184  1.00  0.00      WT1  H
+ATOM    666  OH2 TIP3W 325     -19.856  16.189   8.618  1.00  0.00      WT1  O
+ATOM    667  H1  TIP3W 325     -19.386  15.718   9.293  1.00  0.00      WT1  H
+ATOM    668  H2  TIP3W 325     -19.695  15.651   7.814  1.00  0.00      WT1  H
+ATOM    669  OH2 TIP3W 326     -16.564  29.835   3.550  1.00  0.00      WT1  O
+ATOM    670  H1  TIP3W 326     -16.677  29.675   2.544  1.00  0.00      WT1  H
+ATOM    671  H2  TIP3W 326     -17.076  30.633   3.799  1.00  0.00      WT1  H
+ATOM    672  OH2 TIP3W 327     -17.693   5.365  20.654  1.00  0.00      WT1  O
+ATOM    673  H1  TIP3W 327     -17.684   4.395  20.756  1.00  0.00      WT1  H
+ATOM    674  H2  TIP3W 327     -17.657   5.542  19.698  1.00  0.00      WT1  H
+ATOM    675  OH2 TIP3W 329     -21.984  20.493  17.893  1.00  0.00      WT1  O
+ATOM    676  H1  TIP3W 329     -21.127  20.842  18.200  1.00  0.00      WT1  H
+ATOM    677  H2  TIP3W 329     -22.574  21.335  17.913  1.00  0.00      WT1  H
+ATOM    678  OH2 TIP3W 332     -14.815  14.657  21.991  1.00  0.00      WT1  O
+ATOM    679  H1  TIP3W 332     -15.368  13.900  21.794  1.00  0.00      WT1  H
+ATOM    680  H2  TIP3W 332     -14.074  14.214  22.479  1.00  0.00      WT1  H
+ATOM    681  OH2 TIP3W 335     -13.980  26.051 -21.795  1.00  0.00      WT1  O
+ATOM    682  H1  TIP3W 335     -13.645  26.974 -21.717  1.00  0.00      WT1  H
+ATOM    683  H2  TIP3W 335     -13.795  25.895 -22.709  1.00  0.00      WT1  H
+ATOM    684  OH2 TIP3W 338     -18.943  13.061 -16.961  1.00  0.00      WT1  O
+ATOM    685  H1  TIP3W 338     -18.860  13.733 -16.308  1.00  0.00      WT1  H
+ATOM    686  H2  TIP3W 338     -18.137  12.550 -16.889  1.00  0.00      WT1  H
+ATOM    687  OH2 TIP3W 344     -20.980  14.927 -17.854  1.00  0.00      WT1  O
+ATOM    688  H1  TIP3W 344     -20.514  14.073 -18.017  1.00  0.00      WT1  H
+ATOM    689  H2  TIP3W 344     -20.269  15.565 -17.881  1.00  0.00      WT1  H
+ATOM    690  OH2 TIP3W 346      19.559  20.525  -1.971  1.00  0.00      WT1  O
+ATOM    691  H1  TIP3W 346      19.251  21.034  -1.217  1.00  0.00      WT1  H
+ATOM    692  H2  TIP3W 346      20.453  20.268  -1.655  1.00  0.00      WT1  H
+ATOM    693  OH2 TIP3W 347     -19.855  22.090  18.854  1.00  0.00      WT1  O
+ATOM    694  H1  TIP3W 347     -20.041  22.446  19.775  1.00  0.00      WT1  H
+ATOM    695  H2  TIP3W 347     -19.564  22.933  18.412  1.00  0.00      WT1  H
+ATOM    696  OH2 TIP3W 349     -16.605  25.439  20.500  1.00  0.00      WT1  O
+ATOM    697  H1  TIP3W 349     -17.058  25.200  21.328  1.00  0.00      WT1  H
+ATOM    698  H2  TIP3W 349     -16.334  24.511  20.144  1.00  0.00      WT1  H
+ATOM    699  OH2 TIP3W 361      19.885  12.313 -14.478  1.00  0.00      WT1  O
+ATOM    700  H1  TIP3W 361      20.309  12.944 -13.823  1.00  0.00      WT1  H
+ATOM    701  H2  TIP3W 361      19.033  12.697 -14.619  1.00  0.00      WT1  H
+ATOM    702  OH2 TIP3W 362     -10.512  28.853  -9.032  1.00  0.00      WT1  O
+ATOM    703  H1  TIP3W 362     -11.024  28.094  -8.855  1.00  0.00      WT1  H
+ATOM    704  H2  TIP3W 362     -10.073  28.973  -8.148  1.00  0.00      WT1  H
+ATOM    705  OH2 TIP3W 364      -8.152  27.054 -18.703  1.00  0.00      WT1  O
+ATOM    706  H1  TIP3W 364      -8.601  26.148 -18.767  1.00  0.00      WT1  H
+ATOM    707  H2  TIP3W 364      -7.716  27.080 -19.513  1.00  0.00      WT1  H
+ATOM    708  OH2 TIP3W 365     -16.221 -29.733   4.865  1.00  0.00      WT1  O
+ATOM    709  H1  TIP3W 365     -16.787 -28.970   4.655  1.00  0.00      WT1  H
+ATOM    710  H2  TIP3W 365     -15.411 -29.352   5.209  1.00  0.00      WT1  H
+ATOM    711  OH2 TIP3W 366      -9.892  31.547  11.133  1.00  0.00      WT1  O
+ATOM    712  H1  TIP3W 366     -10.767  32.037  11.237  1.00  0.00      WT1  H
+ATOM    713  H2  TIP3W 366     -10.055  30.837  11.711  1.00  0.00      WT1  H
+ATOM    714  OH2 TIP3W 367      -9.040   1.430  20.244  1.00  0.00      WT1  O
+ATOM    715  H1  TIP3W 367      -9.448   1.826  21.033  1.00  0.00      WT1  H
+ATOM    716  H2  TIP3W 367      -8.530   0.735  20.650  1.00  0.00      WT1  H
+ATOM    717  OH2 TIP3W 368     -17.813  11.854   5.137  1.00  0.00      WT1  O
+ATOM    718  H1  TIP3W 368     -18.240  10.986   5.318  1.00  0.00      WT1  H
+ATOM    719  H2  TIP3W 368     -16.931  11.773   5.539  1.00  0.00      WT1  H
+ATOM    720  OH2 TIP3W 369     -16.455  11.840  16.189  1.00  0.00      WT1  O
+ATOM    721  H1  TIP3W 369     -17.095  11.456  16.840  1.00  0.00      WT1  H
+ATOM    722  H2  TIP3W 369     -17.012  12.376  15.578  1.00  0.00      WT1  H
+ATOM    723  OH2 TIP3W 371     -16.603  20.075  15.808  1.00  0.00      WT1  O
+ATOM    724  H1  TIP3W 371     -17.366  20.628  16.002  1.00  0.00      WT1  H
+ATOM    725  H2  TIP3W 371     -16.241  20.001  16.719  1.00  0.00      WT1  H
+ATOM    726  OH2 TIP3W 372     -18.558  24.428  17.492  1.00  0.00      WT1  O
+ATOM    727  H1  TIP3W 372     -18.030  23.783  16.968  1.00  0.00      WT1  H
+ATOM    728  H2  TIP3W 372     -18.213  25.266  17.220  1.00  0.00      WT1  H
+ATOM    729  OH2 TIP3W 378      -3.363  22.903 -20.745  1.00  0.00      WT1  O
+ATOM    730  H1  TIP3W 378      -3.909  22.501 -19.990  1.00  0.00      WT1  H
+ATOM    731  H2  TIP3W 378      -2.655  23.377 -20.272  1.00  0.00      WT1  H
+ATOM    732  OH2 TIP3W 384     -17.620  20.550 -12.289  1.00  0.00      WT1  O
+ATOM    733  H1  TIP3W 384     -18.196  20.002 -11.745  1.00  0.00      WT1  H
+ATOM    734  H2  TIP3W 384     -18.292  21.118 -12.694  1.00  0.00      WT1  H
+ATOM    735  OH2 TIP3W 387      -9.189  25.986  -1.847  1.00  0.00      WT1  O
+ATOM    736  H1  TIP3W 387      -9.085  25.034  -1.895  1.00  0.00      WT1  H
+ATOM    737  H2  TIP3W 387      -9.731  26.192  -1.106  1.00  0.00      WT1  H
+ATOM    738  OH2 TIP3W 388     -14.969  18.136   5.652  1.00  0.00      WT1  O
+ATOM    739  H1  TIP3W 388     -15.586  17.689   6.241  1.00  0.00      WT1  H
+ATOM    740  H2  TIP3W 388     -14.161  17.729   5.929  1.00  0.00      WT1  H
+ATOM    741  OH2 TIP3W 389     -21.164  26.714  12.066  1.00  0.00      WT1  O
+ATOM    742  H1  TIP3W 389     -21.882  26.320  11.626  1.00  0.00      WT1  H
+ATOM    743  H2  TIP3W 389     -20.305  26.295  11.701  1.00  0.00      WT1  H
+ATOM    744  OH2 TIP3W 390     -17.023  26.922  11.092  1.00  0.00      WT1  O
+ATOM    745  H1  TIP3W 390     -16.062  26.977  10.940  1.00  0.00      WT1  H
+ATOM    746  H2  TIP3W 390     -17.028  26.637  11.998  1.00  0.00      WT1  H
+ATOM    747  OH2 TIP3W 391     -21.240  13.943  21.940  1.00  0.00      WT1  O
+ATOM    748  H1  TIP3W 391     -20.458  13.526  22.401  1.00  0.00      WT1  H
+ATOM    749  H2  TIP3W 391     -21.974  13.860  22.591  1.00  0.00      WT1  H
+ATOM    750  OH2 TIP3W 393     -15.638  19.046  13.541  1.00  0.00      WT1  O
+ATOM    751  H1  TIP3W 393     -15.805  19.630  14.295  1.00  0.00      WT1  H
+ATOM    752  H2  TIP3W 393     -14.737  18.817  13.796  1.00  0.00      WT1  H
+ATOM    753  OH2 TIP3W 397     -14.810  18.014  21.919  1.00  0.00      WT1  O
+ATOM    754  H1  TIP3W 397     -14.928  17.763  22.877  1.00  0.00      WT1  H
+ATOM    755  H2  TIP3W 397     -14.274  18.808  22.007  1.00  0.00      WT1  H
+ATOM    756  OH2 TIP3W 401     -21.067  20.913 -11.315  1.00  0.00      WT1  O
+ATOM    757  H1  TIP3W 401     -21.693  21.188 -12.070  1.00  0.00      WT1  H
+ATOM    758  H2  TIP3W 401     -21.612  21.066 -10.508  1.00  0.00      WT1  H
+ATOM    759  OH2 TIP3W 403     -10.922  17.115 -18.869  1.00  0.00      WT1  O
+ATOM    760  H1  TIP3W 403     -10.910  16.207 -18.624  1.00  0.00      WT1  H
+ATOM    761  H2  TIP3W 403     -10.183  17.457 -18.437  1.00  0.00      WT1  H
+ATOM    762  OH2 TIP3W 404      -4.152  32.164 -17.454  1.00  0.00      WT1  O
+ATOM    763  H1  TIP3W 404      -4.336  31.922 -18.395  1.00  0.00      WT1  H
+ATOM    764  H2  TIP3W 404      -3.977  31.213 -17.014  1.00  0.00      WT1  H
+ATOM    765  OH2 TIP3W 409     -18.768  15.740   1.766  1.00  0.00      WT1  O
+ATOM    766  H1  TIP3W 409     -18.619  15.200   2.529  1.00  0.00      WT1  H
+ATOM    767  H2  TIP3W 409     -18.473  16.579   2.064  1.00  0.00      WT1  H
+ATOM    768  OH2 TIP3W 411     -13.247 -25.669   8.707  1.00  0.00      WT1  O
+ATOM    769  H1  TIP3W 411     -13.682 -25.171   9.440  1.00  0.00      WT1  H
+ATOM    770  H2  TIP3W 411     -13.182 -26.569   9.028  1.00  0.00      WT1  H
+ATOM    771  OH2 TIP3W 424      -7.172 -25.838 -20.693  1.00  0.00      WT1  O
+ATOM    772  H1  TIP3W 424      -6.362 -25.549 -21.066  1.00  0.00      WT1  H
+ATOM    773  H2  TIP3W 424      -7.778 -25.707 -21.523  1.00  0.00      WT1  H
+ATOM    774  OH2 TIP3W 425     -22.062  20.819 -17.923  1.00  0.00      WT1  O
+ATOM    775  H1  TIP3W 425     -22.207  21.787 -18.055  1.00  0.00      WT1  H
+ATOM    776  H2  TIP3W 425     -21.142  20.731 -17.825  1.00  0.00      WT1  H
+ATOM    777  OH2 TIP3W 427     -17.685  23.812 -11.768  1.00  0.00      WT1  O
+ATOM    778  H1  TIP3W 427     -17.836  24.675 -12.203  1.00  0.00      WT1  H
+ATOM    779  H2  TIP3W 427     -16.851  23.932 -11.336  1.00  0.00      WT1  H
+ATOM    780  OH2 TIP3W 431     -19.983  28.385   3.005  1.00  0.00      WT1  O
+ATOM    781  H1  TIP3W 431     -19.243  28.240   3.636  1.00  0.00      WT1  H
+ATOM    782  H2  TIP3W 431     -19.793  29.222   2.561  1.00  0.00      WT1  H
+ATOM    783  OH2 TIP3W 432     -15.015 -28.609  10.901  1.00  0.00      WT1  O
+ATOM    784  H1  TIP3W 432     -15.620 -28.003  10.300  1.00  0.00      WT1  H
+ATOM    785  H2  TIP3W 432     -15.140 -28.312  11.834  1.00  0.00      WT1  H
+ATOM    786  OH2 TIP3W 433     -20.081  22.242   5.951  1.00  0.00      WT1  O
+ATOM    787  H1  TIP3W 433     -20.313  22.981   5.507  1.00  0.00      WT1  H
+ATOM    788  H2  TIP3W 433     -19.966  22.576   6.850  1.00  0.00      WT1  H
+ATOM    789  OH2 TIP3W 443     -12.651 -19.531 -13.003  1.00  0.00      WT1  O
+ATOM    790  H1  TIP3W 443     -12.877 -20.309 -13.560  1.00  0.00      WT1  H
+ATOM    791  H2  TIP3W 443     -13.114 -19.641 -12.176  1.00  0.00      WT1  H
+ATOM    792  OH2 TIP3W 446     -17.474  15.882 -11.234  1.00  0.00      WT1  O
+ATOM    793  H1  TIP3W 446     -17.149  14.957 -11.143  1.00  0.00      WT1  H
+ATOM    794  H2  TIP3W 446     -16.895  16.513 -10.770  1.00  0.00      WT1  H
+ATOM    795  OH2 TIP3W 448      -8.508  30.325   8.522  1.00  0.00      WT1  O
+ATOM    796  H1  TIP3W 448      -8.840  29.409   8.607  1.00  0.00      WT1  H
+ATOM    797  H2  TIP3W 448      -8.826  30.800   9.347  1.00  0.00      WT1  H
+ATOM    798  OH2 TIP3W 450     -15.526 -30.333  -3.364  1.00  0.00      WT1  O
+ATOM    799  H1  TIP3W 450     -14.936 -30.788  -2.666  1.00  0.00      WT1  H
+ATOM    800  H2  TIP3W 450     -16.438 -30.611  -3.159  1.00  0.00      WT1  H
+ATOM    801  OH2 TIP3W 452     -11.691 -13.082  15.870  1.00  0.00      WT1  O
+ATOM    802  H1  TIP3W 452     -12.219 -13.639  16.475  1.00  0.00      WT1  H
+ATOM    803  H2  TIP3W 452     -10.800 -13.449  16.035  1.00  0.00      WT1  H
+ATOM    804  OH2 TIP3W 460     -18.413  24.780 -22.318  1.00  0.00      WT1  O
+ATOM    805  H1  TIP3W 460     -18.253  25.394 -23.027  1.00  0.00      WT1  H
+ATOM    806  H2  TIP3W 460     -17.557  24.471 -21.919  1.00  0.00      WT1  H
+ATOM    807  OH2 TIP3W 465      -8.695 -30.488 -20.202  1.00  0.00      WT1  O
+ATOM    808  H1  TIP3W 465      -8.388 -29.726 -19.772  1.00  0.00      WT1  H
+ATOM    809  H2  TIP3W 465      -9.374 -30.830 -19.616  1.00  0.00      WT1  H
+ATOM    810  OH2 TIP3W 466     -13.763 -21.826 -14.367  1.00  0.00      WT1  O
+ATOM    811  H1  TIP3W 466     -14.403 -21.654 -15.046  1.00  0.00      WT1  H
+ATOM    812  H2  TIP3W 466     -14.197 -22.346 -13.660  1.00  0.00      WT1  H
+ATOM    813  OH2 TIP3W 468     -12.922  19.960 -19.863  1.00  0.00      WT1  O
+ATOM    814  H1  TIP3W 468     -12.383  19.372 -20.375  1.00  0.00      WT1  H
+ATOM    815  H2  TIP3W 468     -13.179  19.452 -19.084  1.00  0.00      WT1  H
+ATOM    816  OH2 TIP3W 469     -13.508 -20.440 -10.460  1.00  0.00      WT1  O
+ATOM    817  H1  TIP3W 469     -14.358 -20.846 -10.201  1.00  0.00      WT1  H
+ATOM    818  H2  TIP3W 469     -13.074 -20.213  -9.634  1.00  0.00      WT1  H
+ATOM    819  OH2 TIP3W 470     -19.461  26.694  -3.384  1.00  0.00      WT1  O
+ATOM    820  H1  TIP3W 470     -20.252  26.372  -3.020  1.00  0.00      WT1  H
+ATOM    821  H2  TIP3W 470     -19.769  26.977  -4.292  1.00  0.00      WT1  H
+ATOM    822  OH2 TIP3W 472     -21.671  26.488 -12.959  1.00  0.00      WT1  O
+ATOM    823  H1  TIP3W 472     -22.240  26.882 -13.607  1.00  0.00      WT1  H
+ATOM    824  H2  TIP3W 472     -21.329  25.688 -13.398  1.00  0.00      WT1  H
+ATOM    825  OH2 TIP3W 480     -20.789  24.939  14.590  1.00  0.00      WT1  O
+ATOM    826  H1  TIP3W 480     -21.418  25.430  14.039  1.00  0.00      WT1  H
+ATOM    827  H2  TIP3W 480     -19.945  25.127  14.215  1.00  0.00      WT1  H
+ATOM    828  OH2 TIP3W 481     -17.756  29.984  13.353  1.00  0.00      WT1  O
+ATOM    829  H1  TIP3W 481     -17.267  29.554  12.646  1.00  0.00      WT1  H
+ATOM    830  H2  TIP3W 481     -18.643  29.482  13.244  1.00  0.00      WT1  H
+ATOM    831  OH2 TIP3W 483     -12.240  27.205 -16.232  1.00  0.00      WT1  O
+ATOM    832  H1  TIP3W 483     -11.429  27.686 -16.300  1.00  0.00      WT1  H
+ATOM    833  H2  TIP3W 483     -12.017  26.450 -15.746  1.00  0.00      WT1  H
+ATOM    834  OH2 TIP3W 484     -12.304 -31.767 -21.141  1.00  0.00      WT1  O
+ATOM    835  H1  TIP3W 484     -12.219 -31.448 -20.178  1.00  0.00      WT1  H
+ATOM    836  H2  TIP3W 484     -12.843 -31.084 -21.527  1.00  0.00      WT1  H
+ATOM    837  OH2 TIP3W 485     -17.968 -24.282 -15.417  1.00  0.00      WT1  O
+ATOM    838  H1  TIP3W 485     -17.181 -24.488 -14.880  1.00  0.00      WT1  H
+ATOM    839  H2  TIP3W 485     -18.584 -23.949 -14.772  1.00  0.00      WT1  H
+ATOM    840  OH2 TIP3W 486     -19.183 -27.720 -13.379  1.00  0.00      WT1  O
+ATOM    841  H1  TIP3W 486     -19.477 -27.135 -14.097  1.00  0.00      WT1  H
+ATOM    842  H2  TIP3W 486     -18.769 -28.434 -13.867  1.00  0.00      WT1  H
+ATOM    843  OH2 TIP3W 489     -19.310 -24.942  -3.869  1.00  0.00      WT1  O
+ATOM    844  H1  TIP3W 489     -19.814 -25.416  -3.230  1.00  0.00      WT1  H
+ATOM    845  H2  TIP3W 489     -18.982 -24.119  -3.441  1.00  0.00      WT1  H
+ATOM    846  OH2 TIP3W 490     -19.695 -27.363   9.419  1.00  0.00      WT1  O
+ATOM    847  H1  TIP3W 490     -20.326 -27.887   9.956  1.00  0.00      WT1  H
+ATOM    848  H2  TIP3W 490     -20.283 -26.897   8.826  1.00  0.00      WT1  H
+ATOM    849  OH2 TIP3W 491     -20.746 -24.142   5.468  1.00  0.00      WT1  O
+ATOM    850  H1  TIP3W 491     -20.906 -24.363   4.553  1.00  0.00      WT1  H
+ATOM    851  H2  TIP3W 491     -20.752 -23.196   5.539  1.00  0.00      WT1  H
+ATOM    852  OH2 TIP3W 494     -21.849 -14.505  13.896  1.00  0.00      WT1  O
+ATOM    853  H1  TIP3W 494     -22.127 -13.615  14.158  1.00  0.00      WT1  H
+ATOM    854  H2  TIP3W 494     -21.720 -14.458  12.953  1.00  0.00      WT1  H
+ATOM    855  OH2 TIP3W 495     -12.608 -24.532   1.754  1.00  0.00      WT1  O
+ATOM    856  H1  TIP3W 495     -12.997 -24.781   2.651  1.00  0.00      WT1  H
+ATOM    857  H2  TIP3W 495     -12.150 -23.751   1.993  1.00  0.00      WT1  H
+ATOM    858  OH2 TIP3W 496     -18.427  30.975  16.693  1.00  0.00      WT1  O
+ATOM    859  H1  TIP3W 496     -18.220  30.445  15.933  1.00  0.00      WT1  H
+ATOM    860  H2  TIP3W 496     -17.779  30.576  17.367  1.00  0.00      WT1  H
+ATOM    861  OH2 TIP3W 498     -12.659 -28.222   9.611  1.00  0.00      WT1  O
+ATOM    862  H1  TIP3W 498     -13.530 -28.472  10.008  1.00  0.00      WT1  H
+ATOM    863  H2  TIP3W 498     -12.226 -29.082   9.471  1.00  0.00      WT1  H
+ATOM    864  OH2 TIP3W 503     -19.467 -22.082 -10.036  1.00  0.00      WT1  O
+ATOM    865  H1  TIP3W 503     -18.988 -21.507 -10.682  1.00  0.00      WT1  H
+ATOM    866  H2  TIP3W 503     -19.146 -22.977 -10.232  1.00  0.00      WT1  H
+ATOM    867  OH2 TIP3W 506     -20.208 -26.601  -6.941  1.00  0.00      WT1  O
+ATOM    868  H1  TIP3W 506     -20.429 -26.246  -6.095  1.00  0.00      WT1  H
+ATOM    869  H2  TIP3W 506     -19.285 -26.375  -7.068  1.00  0.00      WT1  H
+ATOM    870  OH2 TIP3W 507     -16.204 -10.136 -20.875  1.00  0.00      WT1  O
+ATOM    871  H1  TIP3W 507     -17.036 -10.372 -21.347  1.00  0.00      WT1  H
+ATOM    872  H2  TIP3W 507     -15.727 -10.935 -21.002  1.00  0.00      WT1  H
+ATOM    873  OH2 TIP3W 508       9.218 -19.651 -16.142  1.00  0.00      WT1  O
+ATOM    874  H1  TIP3W 508       8.957 -18.765 -16.463  1.00  0.00      WT1  H
+ATOM    875  H2  TIP3W 508       9.705 -19.477 -15.327  1.00  0.00      WT1  H
+ATOM    876  OH2 TIP3W 509     -18.569 -28.502  -3.776  1.00  0.00      WT1  O
+ATOM    877  H1  TIP3W 509     -19.444 -28.365  -4.062  1.00  0.00      WT1  H
+ATOM    878  H2  TIP3W 509     -18.004 -27.680  -3.899  1.00  0.00      WT1  H
+ATOM    879  OH2 TIP3W 511     -20.242 -11.935  -1.563  1.00  0.00      WT1  O
+ATOM    880  H1  TIP3W 511     -19.654 -11.586  -2.249  1.00  0.00      WT1  H
+ATOM    881  H2  TIP3W 511     -21.119 -11.859  -2.056  1.00  0.00      WT1  H
+ATOM    882  OH2 TIP3W 512      -1.973 -18.791 -12.128  1.00  0.00      WT1  O
+ATOM    883  H1  TIP3W 512      -1.847 -18.448 -12.976  1.00  0.00      WT1  H
+ATOM    884  H2  TIP3W 512      -2.967 -18.591 -11.944  1.00  0.00      WT1  H
+ATOM    885  OH2 TIP3W 514     -11.094 -26.859  11.652  1.00  0.00      WT1  O
+ATOM    886  H1  TIP3W 514     -11.423 -27.203  10.846  1.00  0.00      WT1  H
+ATOM    887  H2  TIP3W 514     -11.200 -25.928  11.665  1.00  0.00      WT1  H
+ATOM    888  OH2 TIP3W 515     -20.799 -22.889   1.321  1.00  0.00      WT1  O
+ATOM    889  H1  TIP3W 515     -20.454 -22.832   0.452  1.00  0.00      WT1  H
+ATOM    890  H2  TIP3W 515     -20.726 -22.001   1.593  1.00  0.00      WT1  H
+ATOM    891  OH2 TIP3W 516     -18.459 -30.537   9.567  1.00  0.00      WT1  O
+ATOM    892  H1  TIP3W 516     -18.756 -30.135   8.795  1.00  0.00      WT1  H
+ATOM    893  H2  TIP3W 516     -17.856 -29.845   9.904  1.00  0.00      WT1  H
+ATOM    894  OH2 TIP3W 517      -8.060 -21.875  -3.057  1.00  0.00      WT1  O
+ATOM    895  H1  TIP3W 517      -8.424 -22.674  -2.691  1.00  0.00      WT1  H
+ATOM    896  H2  TIP3W 517      -8.120 -21.987  -4.000  1.00  0.00      WT1  H
+ATOM    897  OH2 TIP3W 528       3.538 -15.813  -6.387  1.00  0.00      WT1  O
+ATOM    898  H1  TIP3W 528       4.362 -15.543  -5.950  1.00  0.00      WT1  H
+ATOM    899  H2  TIP3W 528       3.551 -15.359  -7.294  1.00  0.00      WT1  H
+ATOM    900  OH2 TIP3W 529     -13.710  -3.970 -17.615  1.00  0.00      WT1  O
+ATOM    901  H1  TIP3W 529     -13.359  -4.830 -17.836  1.00  0.00      WT1  H
+ATOM    902  H2  TIP3W 529     -13.796  -4.009 -16.661  1.00  0.00      WT1  H
+ATOM    903  OH2 TIP3W 533     -17.013 -17.603  -4.104  1.00  0.00      WT1  O
+ATOM    904  H1  TIP3W 533     -16.627 -17.068  -3.386  1.00  0.00      WT1  H
+ATOM    905  H2  TIP3W 533     -16.717 -16.994  -4.863  1.00  0.00      WT1  H
+ATOM    906  OH2 TIP3W 534      -6.303 -25.053  -0.413  1.00  0.00      WT1  O
+ATOM    907  H1  TIP3W 534      -6.946 -24.349  -0.745  1.00  0.00      WT1  H
+ATOM    908  H2  TIP3W 534      -6.613 -25.847  -0.815  1.00  0.00      WT1  H
+ATOM    909  OH2 TIP3W 535       0.286 -13.966  -6.406  1.00  0.00      WT1  O
+ATOM    910  H1  TIP3W 535      -0.385 -14.543  -6.815  1.00  0.00      WT1  H
+ATOM    911  H2  TIP3W 535      -0.251 -13.426  -5.769  1.00  0.00      WT1  H
+ATOM    912  OH2 TIP3W 538     -12.481 -31.566  15.917  1.00  0.00      WT1  O
+ATOM    913  H1  TIP3W 538     -13.098 -30.957  15.437  1.00  0.00      WT1  H
+ATOM    914  H2  TIP3W 538     -11.954 -30.989  16.511  1.00  0.00      WT1  H
+ATOM    915  OH2 TIP3W 540     -21.844 -11.760  14.230  1.00  0.00      WT1  O
+ATOM    916  H1  TIP3W 540     -22.423 -11.205  13.661  1.00  0.00      WT1  H
+ATOM    917  H2  TIP3W 540     -21.054 -11.997  13.643  1.00  0.00      WT1  H
+ATOM    918  OH2 TIP3W 543     -17.128 -19.310 -18.605  1.00  0.00      WT1  O
+ATOM    919  H1  TIP3W 543     -16.913 -19.388 -19.582  1.00  0.00      WT1  H
+ATOM    920  H2  TIP3W 543     -17.687 -18.513 -18.537  1.00  0.00      WT1  H
+ATOM    921  OH2 TIP3W 549       5.263 -22.539  -4.021  1.00  0.00      WT1  O
+ATOM    922  H1  TIP3W 549       4.584 -22.687  -3.331  1.00  0.00      WT1  H
+ATOM    923  H2  TIP3W 549       4.817 -21.988  -4.705  1.00  0.00      WT1  H
+ATOM    924  OH2 TIP3W 550     -18.034 -31.037  -2.864  1.00  0.00      WT1  O
+ATOM    925  H1  TIP3W 550     -18.312 -30.213  -3.241  1.00  0.00      WT1  H
+ATOM    926  H2  TIP3W 550     -18.351 -31.606  -3.623  1.00  0.00      WT1  H
+ATOM    927  OH2 TIP3W 551     -17.992  -7.141  -7.994  1.00  0.00      WT1  O
+ATOM    928  H1  TIP3W 551     -18.948  -6.907  -7.998  1.00  0.00      WT1  H
+ATOM    929  H2  TIP3W 551     -17.828  -7.510  -8.882  1.00  0.00      WT1  H
+ATOM    930  OH2 TIP3W 552     -11.620 -31.920   4.470  1.00  0.00      WT1  O
+ATOM    931  H1  TIP3W 552     -11.751 -30.984   4.281  1.00  0.00      WT1  H
+ATOM    932  H2  TIP3W 552     -12.028 -32.315   3.689  1.00  0.00      WT1  H
+ATOM    933  OH2 TIP3W 553     -16.006 -19.415   6.497  1.00  0.00      WT1  O
+ATOM    934  H1  TIP3W 553     -16.156 -18.521   6.778  1.00  0.00      WT1  H
+ATOM    935  H2  TIP3W 553     -16.157 -19.908   7.287  1.00  0.00      WT1  H
+ATOM    936  OH2 TIP3W 554     -17.426 -18.663 -15.240  1.00  0.00      WT1  O
+ATOM    937  H1  TIP3W 554     -16.538 -18.985 -14.987  1.00  0.00      WT1  H
+ATOM    938  H2  TIP3W 554     -17.578 -17.914 -14.666  1.00  0.00      WT1  H
+ATOM    939  OH2 TIP3W 555     -21.098 -24.653   8.644  1.00  0.00      WT1  O
+ATOM    940  H1  TIP3W 555     -21.808 -24.084   9.001  1.00  0.00      WT1  H
+ATOM    941  H2  TIP3W 555     -21.043 -24.364   7.727  1.00  0.00      WT1  H
+ATOM    942  OH2 TIP3W 556     -19.238  -5.320  21.175  1.00  0.00      WT1  O
+ATOM    943  H1  TIP3W 556     -18.739  -5.152  22.031  1.00  0.00      WT1  H
+ATOM    944  H2  TIP3W 556     -19.773  -6.072  21.467  1.00  0.00      WT1  H
+ATOM    945  OH2 TIP3W 558     -12.196 -26.021  -4.366  1.00  0.00      WT1  O
+ATOM    946  H1  TIP3W 558     -11.898 -25.923  -3.463  1.00  0.00      WT1  H
+ATOM    947  H2  TIP3W 558     -12.742 -26.818  -4.273  1.00  0.00      WT1  H
+ATOM    948  OH2 TIP3W 562     -20.908 -10.465 -22.159  1.00  0.00      WT1  O
+ATOM    949  H1  TIP3W 562     -21.314 -11.127 -21.602  1.00  0.00      WT1  H
+ATOM    950  H2  TIP3W 562     -21.088  -9.598 -21.701  1.00  0.00      WT1  H
+ATOM    951  OH2 TIP3W 568     -12.956 -10.860 -20.194  1.00  0.00      WT1  O
+ATOM    952  H1  TIP3W 568     -12.985  -9.936 -20.551  1.00  0.00      WT1  H
+ATOM    953  H2  TIP3W 568     -13.299 -11.453 -20.882  1.00  0.00      WT1  H
+ATOM    954  OH2 TIP3W 570     -21.831   1.637 -10.271  1.00  0.00      WT1  O
+ATOM    955  H1  TIP3W 570     -21.208   1.793  -9.538  1.00  0.00      WT1  H
+ATOM    956  H2  TIP3W 570     -22.255   0.814  -9.965  1.00  0.00      WT1  H
+ATOM    957  OH2 TIP3W 573     -18.195  -2.984  -2.074  1.00  0.00      WT1  O
+ATOM    958  H1  TIP3W 573     -18.823  -3.608  -1.683  1.00  0.00      WT1  H
+ATOM    959  H2  TIP3W 573     -17.992  -3.363  -2.986  1.00  0.00      WT1  H
+ATOM    960  OH2 TIP3W 575     -20.242 -21.836 -20.570  1.00  0.00      WT1  O
+ATOM    961  H1  TIP3W 575     -20.464 -21.654 -19.641  1.00  0.00      WT1  H
+ATOM    962  H2  TIP3W 575     -19.639 -22.616 -20.577  1.00  0.00      WT1  H
+ATOM    963  OH2 TIP3W 576     -20.004  -4.772  -1.131  1.00  0.00      WT1  O
+ATOM    964  H1  TIP3W 576     -20.760  -5.073  -0.584  1.00  0.00      WT1  H
+ATOM    965  H2  TIP3W 576     -20.445  -4.534  -1.967  1.00  0.00      WT1  H
+ATOM    966  OH2 TIP3W 578     -19.967  -4.360  14.626  1.00  0.00      WT1  O
+ATOM    967  H1  TIP3W 578     -20.117  -3.413  14.417  1.00  0.00      WT1  H
+ATOM    968  H2  TIP3W 578     -20.615  -4.651  15.306  1.00  0.00      WT1  H
+ATOM    969  OH2 TIP3W 579     -14.463 -24.517  10.911  1.00  0.00      WT1  O
+ATOM    970  H1  TIP3W 579     -14.303 -24.868  11.845  1.00  0.00      WT1  H
+ATOM    971  H2  TIP3W 579     -13.857 -23.773  10.806  1.00  0.00      WT1  H
+ATOM    972  OH2 TIP3W 580      -9.201 -22.638   6.259  1.00  0.00      WT1  O
+ATOM    973  H1  TIP3W 580      -8.730 -22.016   6.868  1.00  0.00      WT1  H
+ATOM    974  H2  TIP3W 580      -9.987 -22.894   6.771  1.00  0.00      WT1  H
+ATOM    975  OH2 TIP3W 584     -21.763  -8.739 -20.306  1.00  0.00      WT1  O
+ATOM    976  H1  TIP3W 584     -20.950  -9.091 -19.854  1.00  0.00      WT1  H
+ATOM    977  H2  TIP3W 584     -22.333  -8.429 -19.554  1.00  0.00      WT1  H
+ATOM    978  OH2 TIP3W 588      -7.792   7.775 -21.670  1.00  0.00      WT1  O
+ATOM    979  H1  TIP3W 588      -7.709   8.507 -22.273  1.00  0.00      WT1  H
+ATOM    980  H2  TIP3W 588      -6.943   7.311 -21.779  1.00  0.00      WT1  H
+ATOM    981  OH2 TIP3W 591     -20.503  -4.075 -15.868  1.00  0.00      WT1  O
+ATOM    982  H1  TIP3W 591     -21.028  -3.893 -15.079  1.00  0.00      WT1  H
+ATOM    983  H2  TIP3W 591     -21.090  -4.670 -16.383  1.00  0.00      WT1  H
+ATOM    984  OH2 TIP3W 592      -9.366  -7.913 -10.102  1.00  0.00      WT1  O
+ATOM    985  H1  TIP3W 592      -9.695  -7.024  -9.907  1.00  0.00      WT1  H
+ATOM    986  H2  TIP3W 592      -9.530  -8.489  -9.341  1.00  0.00      WT1  H
+ATOM    987  OH2 TIP3W 593     -21.591  -4.386 -13.179  1.00  0.00      WT1  O
+ATOM    988  H1  TIP3W 593     -22.573  -4.426 -13.151  1.00  0.00      WT1  H
+ATOM    989  H2  TIP3W 593     -21.288  -5.288 -12.931  1.00  0.00      WT1  H
+ATOM    990  OH2 TIP3W 594     -19.876 -26.222 -15.654  1.00  0.00      WT1  O
+ATOM    991  H1  TIP3W 594     -20.119 -26.171 -16.633  1.00  0.00      WT1  H
+ATOM    992  H2  TIP3W 594     -19.176 -25.552 -15.614  1.00  0.00      WT1  H
+ATOM    993  OH2 TIP3W 595     -15.675 -12.949  -5.859  1.00  0.00      WT1  O
+ATOM    994  H1  TIP3W 595     -15.069 -12.289  -6.237  1.00  0.00      WT1  H
+ATOM    995  H2  TIP3W 595     -16.271 -13.271  -6.606  1.00  0.00      WT1  H
+ATOM    996  OH2 TIP3W 598      -9.250  -7.946  13.591  1.00  0.00      WT1  O
+ATOM    997  H1  TIP3W 598      -9.347  -7.243  14.240  1.00  0.00      WT1  H
+ATOM    998  H2  TIP3W 598      -8.893  -8.694  14.050  1.00  0.00      WT1  H
+ATOM    999  OH2 TIP3W 599     -19.752 -17.364  11.180  1.00  0.00      WT1  O
+ATOM   1000  H1  TIP3W 599     -20.307 -17.600  11.929  1.00  0.00      WT1  H
+ATOM   1001  H2  TIP3W 599     -18.979 -17.858  11.309  1.00  0.00      WT1  H
+ATOM   1002  OH2 TIP3W 600     -19.501   2.879  17.456  1.00  0.00      WT1  O
+ATOM   1003  H1  TIP3W 600     -18.642   2.829  17.815  1.00  0.00      WT1  H
+ATOM   1004  H2  TIP3W 600     -20.063   2.408  18.070  1.00  0.00      WT1  H
+ATOM   1005  OH2 TIP3W 601       0.538 -11.778  22.430  1.00  0.00      WT1  O
+ATOM   1006  H1  TIP3W 601      -0.476 -11.821  22.177  1.00  0.00      WT1  H
+ATOM   1007  H2  TIP3W 601       0.709 -12.744  22.635  1.00  0.00      WT1  H
+ATOM   1008  OH2 TIP3W 602     -17.407 -11.517   4.193  1.00  0.00      WT1  O
+ATOM   1009  H1  TIP3W 602     -17.968 -10.801   4.452  1.00  0.00      WT1  H
+ATOM   1010  H2  TIP3W 602     -17.390 -12.196   4.913  1.00  0.00      WT1  H
+ATOM   1011  OH2 TIP3W 611     -13.247   6.006  -5.171  1.00  0.00      WT1  O
+ATOM   1012  H1  TIP3W 611     -13.295   5.318  -4.485  1.00  0.00      WT1  H
+ATOM   1013  H2  TIP3W 611     -12.481   5.707  -5.683  1.00  0.00      WT1  H
+ATOM   1014  OH2 TIP3W 612      -6.394 -10.004 -19.412  1.00  0.00      WT1  O
+ATOM   1015  H1  TIP3W 612      -6.223  -9.526 -18.572  1.00  0.00      WT1  H
+ATOM   1016  H2  TIP3W 612      -6.159  -9.342 -20.108  1.00  0.00      WT1  H
+ATOM   1017  OH2 TIP3W 613      -9.046 -10.187 -20.446  1.00  0.00      WT1  O
+ATOM   1018  H1  TIP3W 613      -9.621  -9.932 -19.732  1.00  0.00      WT1  H
+ATOM   1019  H2  TIP3W 613      -8.158 -10.003 -20.120  1.00  0.00      WT1  H
+ATOM   1020  OH2 TIP3W 615     -13.061  -3.866   6.957  1.00  0.00      WT1  O
+ATOM   1021  H1  TIP3W 615     -12.171  -3.989   6.492  1.00  0.00      WT1  H
+ATOM   1022  H2  TIP3W 615     -13.389  -4.736   7.045  1.00  0.00      WT1  H
+ATOM   1023  OH2 TIP3W 616     -19.581   1.562  -8.445  1.00  0.00      WT1  O
+ATOM   1024  H1  TIP3W 616     -18.837   1.801  -9.035  1.00  0.00      WT1  H
+ATOM   1025  H2  TIP3W 616     -19.483   0.635  -8.269  1.00  0.00      WT1  H
+ATOM   1026  OH2 TIP3W 618     -14.197 -14.242   7.798  1.00  0.00      WT1  O
+ATOM   1027  H1  TIP3W 618     -14.618 -14.637   7.016  1.00  0.00      WT1  H
+ATOM   1028  H2  TIP3W 618     -14.169 -14.956   8.447  1.00  0.00      WT1  H
+ATOM   1029  OH2 TIP3W 619     -17.389   5.333  -2.682  1.00  0.00      WT1  O
+ATOM   1030  H1  TIP3W 619     -17.069   6.081  -3.166  1.00  0.00      WT1  H
+ATOM   1031  H2  TIP3W 619     -18.348   5.545  -2.421  1.00  0.00      WT1  H
+ATOM   1032  OH2 TIP3W 623     -12.148 -11.170  17.815  1.00  0.00      WT1  O
+ATOM   1033  H1  TIP3W 623     -11.740 -11.667  17.074  1.00  0.00      WT1  H
+ATOM   1034  H2  TIP3W 623     -13.009 -10.927  17.518  1.00  0.00      WT1  H
+ATOM   1035  OH2 TIP3W 624      -7.260  -5.439   8.208  1.00  0.00      WT1  O
+ATOM   1036  H1  TIP3W 624      -8.133  -5.671   7.734  1.00  0.00      WT1  H
+ATOM   1037  H2  TIP3W 624      -7.518  -4.787   8.839  1.00  0.00      WT1  H
+ATOM   1038  OH2 TIP3W 626     -19.315 -13.433  19.993  1.00  0.00      WT1  O
+ATOM   1039  H1  TIP3W 626     -19.128 -14.334  19.794  1.00  0.00      WT1  H
+ATOM   1040  H2  TIP3W 626     -19.266 -12.978  19.119  1.00  0.00      WT1  H
+ATOM   1041  OH2 TIP3W 632     -14.405  -8.942 -15.557  1.00  0.00      WT1  O
+ATOM   1042  H1  TIP3W 632     -13.579  -8.470 -15.491  1.00  0.00      WT1  H
+ATOM   1043  H2  TIP3W 632     -15.069  -8.290 -15.882  1.00  0.00      WT1  H
+ATOM   1044  OH2 TIP3W 634     -11.657 -17.657 -17.476  1.00  0.00      WT1  O
+ATOM   1045  H1  TIP3W 634     -12.536 -17.866 -17.786  1.00  0.00      WT1  H
+ATOM   1046  H2  TIP3W 634     -11.185 -18.528 -17.477  1.00  0.00      WT1  H
+ATOM   1047  OH2 TIP3W 636     -15.602   1.750  -0.146  1.00  0.00      WT1  O
+ATOM   1048  H1  TIP3W 636     -16.368   1.678  -0.737  1.00  0.00      WT1  H
+ATOM   1049  H2  TIP3W 636     -15.870   1.201   0.606  1.00  0.00      WT1  H
+ATOM   1050  OH2 TIP3W 637     -15.589   2.348  12.148  1.00  0.00      WT1  O
+ATOM   1051  H1  TIP3W 637     -14.986   2.584  12.801  1.00  0.00      WT1  H
+ATOM   1052  H2  TIP3W 637     -15.651   1.397  12.270  1.00  0.00      WT1  H
+ATOM   1053  OH2 TIP3W 638     -20.500  -6.955  -5.000  1.00  0.00      WT1  O
+ATOM   1054  H1  TIP3W 638     -20.412  -6.484  -5.800  1.00  0.00      WT1  H
+ATOM   1055  H2  TIP3W 638     -21.314  -6.538  -4.590  1.00  0.00      WT1  H
+ATOM   1056  OH2 TIP3W 639     -20.903  -6.740   3.138  1.00  0.00      WT1  O
+ATOM   1057  H1  TIP3W 639     -20.006  -6.500   3.232  1.00  0.00      WT1  H
+ATOM   1058  H2  TIP3W 639     -21.101  -7.180   3.932  1.00  0.00      WT1  H
+ATOM   1059  OH2 TIP3W 642     -20.832   2.210  11.214  1.00  0.00      WT1  O
+ATOM   1060  H1  TIP3W 642     -20.795   2.255  12.226  1.00  0.00      WT1  H
+ATOM   1061  H2  TIP3W 642     -20.018   2.604  10.985  1.00  0.00      WT1  H
+ATOM   1062  OH2 TIP3W 643      -7.886  -3.230   9.881  1.00  0.00      WT1  O
+ATOM   1063  H1  TIP3W 643      -8.011  -3.520  10.802  1.00  0.00      WT1  H
+ATOM   1064  H2  TIP3W 643      -8.817  -3.224   9.554  1.00  0.00      WT1  H
+ATOM   1065  OH2 TIP3W 653     -17.029   8.677 -12.228  1.00  0.00      WT1  O
+ATOM   1066  H1  TIP3W 653     -17.945   8.532 -11.828  1.00  0.00      WT1  H
+ATOM   1067  H2  TIP3W 653     -16.734   9.542 -11.816  1.00  0.00      WT1  H
+ATOM   1068  OH2 TIP3W 657     -13.500   5.221 -12.333  1.00  0.00      WT1  O
+ATOM   1069  H1  TIP3W 657     -13.985   6.056 -12.527  1.00  0.00      WT1  H
+ATOM   1070  H2  TIP3W 657     -13.391   5.276 -11.330  1.00  0.00      WT1  H
+ATOM   1071  OH2 TIP3W 659      -6.079 -15.237  -2.188  1.00  0.00      WT1  O
+ATOM   1072  H1  TIP3W 659      -5.360 -15.401  -2.899  1.00  0.00      WT1  H
+ATOM   1073  H2  TIP3W 659      -6.556 -16.110  -2.112  1.00  0.00      WT1  H
+ATOM   1074  OH2 TIP3W 661     -10.655   4.128   9.192  1.00  0.00      WT1  O
+ATOM   1075  H1  TIP3W 661     -11.147   3.766   9.954  1.00  0.00      WT1  H
+ATOM   1076  H2  TIP3W 661     -10.343   3.316   8.651  1.00  0.00      WT1  H
+ATOM   1077  OH2 TIP3W 662     -18.796  -9.089   2.873  1.00  0.00      WT1  O
+ATOM   1078  H1  TIP3W 662     -18.475  -8.723   3.707  1.00  0.00      WT1  H
+ATOM   1079  H2  TIP3W 662     -19.751  -9.211   3.054  1.00  0.00      WT1  H
+ATOM   1080  OH2 TIP3W 666     -20.961  -2.307  13.164  1.00  0.00      WT1  O
+ATOM   1081  H1  TIP3W 666     -20.858  -1.695  12.424  1.00  0.00      WT1  H
+ATOM   1082  H2  TIP3W 666     -21.674  -1.858  13.649  1.00  0.00      WT1  H
+ATOM   1083  OH2 TIP3W 674     -17.372   3.321 -21.298  1.00  0.00      WT1  O
+ATOM   1084  H1  TIP3W 674     -16.839   3.326 -22.096  1.00  0.00      WT1  H
+ATOM   1085  H2  TIP3W 674     -17.997   4.055 -21.526  1.00  0.00      WT1  H
+ATOM   1086  OH2 TIP3W 675     -15.595   8.262 -18.045  1.00  0.00      WT1  O
+ATOM   1087  H1  TIP3W 675     -15.679   8.479 -17.113  1.00  0.00      WT1  H
+ATOM   1088  H2  TIP3W 675     -16.344   8.753 -18.470  1.00  0.00      WT1  H
+ATOM   1089  OH2 TIP3W 676      -0.631  -0.262 -11.074  1.00  0.00      WT1  O
+ATOM   1090  H1  TIP3W 676      -0.558   0.350 -10.368  1.00  0.00      WT1  H
+ATOM   1091  H2  TIP3W 676       0.116  -0.007 -11.695  1.00  0.00      WT1  H
+ATOM   1092  OH2 TIP3W 677     -18.379  12.133  -5.644  1.00  0.00      WT1  O
+ATOM   1093  H1  TIP3W 677     -18.281  11.534  -4.926  1.00  0.00      WT1  H
+ATOM   1094  H2  TIP3W 677     -18.347  13.015  -5.229  1.00  0.00      WT1  H
+ATOM   1095  OH2 TIP3W 679     -15.100  -2.665   8.777  1.00  0.00      WT1  O
+ATOM   1096  H1  TIP3W 679     -14.470  -3.252   8.298  1.00  0.00      WT1  H
+ATOM   1097  H2  TIP3W 679     -15.808  -3.311   8.870  1.00  0.00      WT1  H
+ATOM   1098  OH2 TIP3W 680      -7.402  11.287  -5.498  1.00  0.00      WT1  O
+ATOM   1099  H1  TIP3W 680      -6.413  11.324  -5.324  1.00  0.00      WT1  H
+ATOM   1100  H2  TIP3W 680      -7.586  10.360  -5.359  1.00  0.00      WT1  H
+ATOM   1101  OH2 TIP3W 682     -15.151  -1.291  -3.094  1.00  0.00      WT1  O
+ATOM   1102  H1  TIP3W 682     -16.008  -1.143  -3.528  1.00  0.00      WT1  H
+ATOM   1103  H2  TIP3W 682     -15.272  -0.865  -2.180  1.00  0.00      WT1  H
+ATOM   1104  OH2 TIP3W 684     -20.429   4.093   2.161  1.00  0.00      WT1  O
+ATOM   1105  H1  TIP3W 684     -19.695   3.638   1.741  1.00  0.00      WT1  H
+ATOM   1106  H2  TIP3W 684     -20.183   5.029   2.005  1.00  0.00      WT1  H
+ATOM   1107  OH2 TIP3W 686     -13.440   6.151  15.297  1.00  0.00      WT1  O
+ATOM   1108  H1  TIP3W 686     -12.695   5.557  15.302  1.00  0.00      WT1  H
+ATOM   1109  H2  TIP3W 686     -13.104   6.949  15.750  1.00  0.00      WT1  H
+ATOM   1110  OH2 TIP3W 687     -12.514   1.031  20.769  1.00  0.00      WT1  O
+ATOM   1111  H1  TIP3W 687     -12.087   0.155  20.979  1.00  0.00      WT1  H
+ATOM   1112  H2  TIP3W 687     -13.171   0.686  20.116  1.00  0.00      WT1  H
+ATOM   1113  OH2 TIP3W 699     -11.149   1.388  -3.245  1.00  0.00      WT1  O
+ATOM   1114  H1  TIP3W 699     -11.694   1.222  -4.028  1.00  0.00      WT1  H
+ATOM   1115  H2  TIP3W 699     -11.710   1.314  -2.435  1.00  0.00      WT1  H
+ATOM   1116  OH2 TIP3W 700     -10.636   2.915  11.706  1.00  0.00      WT1  O
+ATOM   1117  H1  TIP3W 700     -10.514   1.990  11.593  1.00  0.00      WT1  H
+ATOM   1118  H2  TIP3W 700      -9.768   3.244  12.025  1.00  0.00      WT1  H
+ATOM   1119  OH2 TIP3W 701     -15.786   4.709  -0.542  1.00  0.00      WT1  O
+ATOM   1120  H1  TIP3W 701     -15.683   3.731  -0.367  1.00  0.00      WT1  H
+ATOM   1121  H2  TIP3W 701     -16.357   4.762  -1.286  1.00  0.00      WT1  H
+ATOM   1122  OH2 TIP3W 702      -9.009   2.285  16.860  1.00  0.00      WT1  O
+ATOM   1123  H1  TIP3W 702      -9.487   1.765  17.522  1.00  0.00      WT1  H
+ATOM   1124  H2  TIP3W 702      -8.890   1.688  16.058  1.00  0.00      WT1  H
+ATOM   1125  OH2 TIP3W 704     -19.576   8.302  15.149  1.00  0.00      WT1  O
+ATOM   1126  H1  TIP3W 704     -19.939   8.283  15.973  1.00  0.00      WT1  H
+ATOM   1127  H2  TIP3W 704     -19.883   9.192  14.770  1.00  0.00      WT1  H
+ATOM   1128  OH2 TIP3W 706      -3.594  12.528  10.152  1.00  0.00      WT1  O
+ATOM   1129  H1  TIP3W 706      -4.347  12.159   9.648  1.00  0.00      WT1  H
+ATOM   1130  H2  TIP3W 706      -3.619  13.484   9.764  1.00  0.00      WT1  H
+ATOM   1131  OH2 TIP3W 707     -16.455   2.892  16.396  1.00  0.00      WT1  O
+ATOM   1132  H1  TIP3W 707     -17.087   3.008  15.714  1.00  0.00      WT1  H
+ATOM   1133  H2  TIP3W 707     -16.224   1.980  16.325  1.00  0.00      WT1  H
+ATOM   1134  OH2 TIP3W 708      -6.576   5.306   8.009  1.00  0.00      WT1  O
+ATOM   1135  H1  TIP3W 708      -5.622   5.118   7.754  1.00  0.00      WT1  H
+ATOM   1136  H2  TIP3W 708      -6.879   5.860   7.238  1.00  0.00      WT1  H
+ATOM   1137  OH2 TIP3W 710     -16.546   4.567  11.089  1.00  0.00      WT1  O
+ATOM   1138  H1  TIP3W 710     -16.148   4.946  11.867  1.00  0.00      WT1  H
+ATOM   1139  H2  TIP3W 710     -15.783   4.462  10.489  1.00  0.00      WT1  H
+ATOM   1140  OH2 TIP3W 715     -19.873  18.502 -12.355  1.00  0.00      WT1  O
+ATOM   1141  H1  TIP3W 715     -20.288  19.242 -11.904  1.00  0.00      WT1  H
+ATOM   1142  H2  TIP3W 715     -20.557  18.285 -13.030  1.00  0.00      WT1  H
+ATOM   1143  OH2 TIP3W 717     -18.704  16.226 -17.150  1.00  0.00      WT1  O
+ATOM   1144  H1  TIP3W 717     -17.855  15.709 -17.212  1.00  0.00      WT1  H
+ATOM   1145  H2  TIP3W 717     -18.507  16.835 -16.456  1.00  0.00      WT1  H
+ATOM   1146  OH2 TIP3W 721     -18.635   0.085  -3.095  1.00  0.00      WT1  O
+ATOM   1147  H1  TIP3W 721     -18.631  -0.637  -3.801  1.00  0.00      WT1  H
+ATOM   1148  H2  TIP3W 721     -19.469  -0.125  -2.648  1.00  0.00      WT1  H
+ATOM   1149  OH2 TIP3W 722     -18.726   9.313   5.788  1.00  0.00      WT1  O
+ATOM   1150  H1  TIP3W 722     -18.516   9.437   6.721  1.00  0.00      WT1  H
+ATOM   1151  H2  TIP3W 722     -18.676   8.349   5.671  1.00  0.00      WT1  H
+ATOM   1152  OH2 TIP3W 725     -12.318   8.738  16.328  1.00  0.00      WT1  O
+ATOM   1153  H1  TIP3W 725     -12.866   9.439  16.728  1.00  0.00      WT1  H
+ATOM   1154  H2  TIP3W 725     -11.440   9.076  16.421  1.00  0.00      WT1  H
+ATOM   1155  OH2 TIP3W 726     -16.711   9.191  12.156  1.00  0.00      WT1  O
+ATOM   1156  H1  TIP3W 726     -16.060   8.937  12.849  1.00  0.00      WT1  H
+ATOM   1157  H2  TIP3W 726     -17.195   8.404  11.937  1.00  0.00      WT1  H
+ATOM   1158  OH2 TIP3W 733     -20.388   3.957  21.159  1.00  0.00      WT1  O
+ATOM   1159  H1  TIP3W 733     -20.484   4.550  21.930  1.00  0.00      WT1  H
+ATOM   1160  H2  TIP3W 733     -21.174   4.087  20.538  1.00  0.00      WT1  H
+ATOM   1161  OH2 TIP3W 737     -16.252   0.415   7.406  1.00  0.00      WT1  O
+ATOM   1162  H1  TIP3W 737     -15.393   0.435   7.903  1.00  0.00      WT1  H
+ATOM   1163  H2  TIP3W 737     -15.956   0.116   6.510  1.00  0.00      WT1  H
+ATOM   1164  OH2 TIP3W 738     -18.524   1.353 -17.552  1.00  0.00      WT1  O
+ATOM   1165  H1  TIP3W 738     -18.902   1.901 -16.831  1.00  0.00      WT1  H
+ATOM   1166  H2  TIP3W 738     -19.292   0.846 -17.812  1.00  0.00      WT1  H
+ATOM   1167  OH2 TIP3W 740     -14.117  17.959 -14.063  1.00  0.00      WT1  O
+ATOM   1168  H1  TIP3W 740     -13.772  17.188 -14.494  1.00  0.00      WT1  H
+ATOM   1169  H2  TIP3W 740     -14.946  17.704 -13.668  1.00  0.00      WT1  H
+ATOM   1170  OH2 TIP3W 741     -10.973   2.425  -7.248  1.00  0.00      WT1  O
+ATOM   1171  H1  TIP3W 741     -10.917   1.468  -6.989  1.00  0.00      WT1  H
+ATOM   1172  H2  TIP3W 741     -11.738   2.700  -6.808  1.00  0.00      WT1  H
+ATOM   1173  OH2 TIP3W 743      -7.678  24.278   4.542  1.00  0.00      WT1  O
+ATOM   1174  H1  TIP3W 743      -8.588  23.884   4.690  1.00  0.00      WT1  H
+ATOM   1175  H2  TIP3W 743      -7.342  24.177   5.414  1.00  0.00      WT1  H
+ATOM   1176  OH2 TIP3W 744     -10.702  21.939 -12.698  1.00  0.00      WT1  O
+ATOM   1177  H1  TIP3W 744     -11.265  21.209 -13.031  1.00  0.00      WT1  H
+ATOM   1178  H2  TIP3W 744     -11.214  22.288 -12.029  1.00  0.00      WT1  H
+ATOM   1179  OH2 TIP3W 745     -11.936  22.970   1.983  1.00  0.00      WT1  O
+ATOM   1180  H1  TIP3W 745     -12.112  22.297   1.345  1.00  0.00      WT1  H
+ATOM   1181  H2  TIP3W 745     -10.965  22.873   2.124  1.00  0.00      WT1  H
+ATOM   1182  OH2 TIP3W 746     -19.146  10.295 -17.704  1.00  0.00      WT1  O
+ATOM   1183  H1  TIP3W 746     -18.887  10.127 -16.807  1.00  0.00      WT1  H
+ATOM   1184  H2  TIP3W 746     -19.087  11.292 -17.752  1.00  0.00      WT1  H
+ATOM   1185  OH2 TIP3W 747      -3.186   7.009   7.837  1.00  0.00      WT1  O
+ATOM   1186  H1  TIP3W 747      -3.204   6.041   8.154  1.00  0.00      WT1  H
+ATOM   1187  H2  TIP3W 747      -2.691   6.951   7.026  1.00  0.00      WT1  H
+ATOM   1188  OH2 TIP3W 748     -14.250   3.478  17.999  1.00  0.00      WT1  O
+ATOM   1189  H1  TIP3W 748     -13.970   4.363  18.270  1.00  0.00      WT1  H
+ATOM   1190  H2  TIP3W 748     -15.015   3.789  17.379  1.00  0.00      WT1  H
+ATOM   1191  OH2 TIP3W 749     -16.964  15.094  18.490  1.00  0.00      WT1  O
+ATOM   1192  H1  TIP3W 749     -17.276  15.762  19.110  1.00  0.00      WT1  H
+ATOM   1193  H2  TIP3W 749     -17.800  15.066  17.982  1.00  0.00      WT1  H
+ATOM   1194  OH2 TIP3W 750     -11.225  20.117  19.627  1.00  0.00      WT1  O
+ATOM   1195  H1  TIP3W 750     -11.393  20.935  20.044  1.00  0.00      WT1  H
+ATOM   1196  H2  TIP3W 750     -11.859  20.046  18.861  1.00  0.00      WT1  H
+ATOM   1197  OH2 TIP3W 757      -5.296  22.060  -7.134  1.00  0.00      WT1  O
+ATOM   1198  H1  TIP3W 757      -5.329  21.203  -7.546  1.00  0.00      WT1  H
+ATOM   1199  H2  TIP3W 757      -4.985  21.896  -6.194  1.00  0.00      WT1  H
+ATOM   1200  OH2 TIP3W 759     -15.983   4.661  -9.537  1.00  0.00      WT1  O
+ATOM   1201  H1  TIP3W 759     -15.738   4.263  -8.744  1.00  0.00      WT1  H
+ATOM   1202  H2  TIP3W 759     -15.872   5.629  -9.329  1.00  0.00      WT1  H
+ATOM   1203  OH2 TIP3W 761     -21.120  15.063   0.589  1.00  0.00      WT1  O
+ATOM   1204  H1  TIP3W 761     -21.335  15.957   0.272  1.00  0.00      WT1  H
+ATOM   1205  H2  TIP3W 761     -20.157  15.200   0.927  1.00  0.00      WT1  H
+ATOM   1206  OH2 TIP3W 763     -16.125  17.543   2.969  1.00  0.00      WT1  O
+ATOM   1207  H1  TIP3W 763     -15.540  16.988   2.518  1.00  0.00      WT1  H
+ATOM   1208  H2  TIP3W 763     -15.520  17.829   3.686  1.00  0.00      WT1  H
+ATOM   1209  OH2 TIP3W 765     -14.926  13.874  -5.224  1.00  0.00      WT1  O
+ATOM   1210  H1  TIP3W 765     -14.638  13.113  -4.783  1.00  0.00      WT1  H
+ATOM   1211  H2  TIP3W 765     -15.357  13.560  -6.051  1.00  0.00      WT1  H
+ATOM   1212  OH2 TIP3W 766     -19.290  21.111  -9.158  1.00  0.00      WT1  O
+ATOM   1213  H1  TIP3W 766     -19.840  21.215  -9.948  1.00  0.00      WT1  H
+ATOM   1214  H2  TIP3W 766     -19.273  22.045  -8.842  1.00  0.00      WT1  H
+ATOM   1215  OH2 TIP3W 767     -11.481  20.969   5.821  1.00  0.00      WT1  O
+ATOM   1216  H1  TIP3W 767     -11.722  20.615   6.700  1.00  0.00      WT1  H
+ATOM   1217  H2  TIP3W 767     -10.819  20.341   5.603  1.00  0.00      WT1  H
+ATOM   1218  OH2 TIP3W 768     -19.973  25.574   4.622  1.00  0.00      WT1  O
+ATOM   1219  H1  TIP3W 768     -20.107  25.430   5.603  1.00  0.00      WT1  H
+ATOM   1220  H2  TIP3W 768     -19.538  26.458   4.600  1.00  0.00      WT1  H
+ATOM   1221  OH2 TIP3W 778     -20.821   7.125 -15.435  1.00  0.00      WT1  O
+ATOM   1222  H1  TIP3W 778     -21.825   7.192 -15.474  1.00  0.00      WT1  H
+ATOM   1223  H2  TIP3W 778     -20.650   6.557 -14.652  1.00  0.00      WT1  H
+ATOM   1224  OH2 TIP3W 781     -16.614  26.782 -18.067  1.00  0.00      WT1  O
+ATOM   1225  H1  TIP3W 781     -15.691  27.015 -17.963  1.00  0.00      WT1  H
+ATOM   1226  H2  TIP3W 781     -16.618  26.486 -18.944  1.00  0.00      WT1  H
+ATOM   1227  OH2 TIP3W 782     -16.493  28.858  -2.421  1.00  0.00      WT1  O
+ATOM   1228  H1  TIP3W 782     -17.445  29.075  -2.308  1.00  0.00      WT1  H
+ATOM   1229  H2  TIP3W 782     -16.326  29.392  -3.219  1.00  0.00      WT1  H
+ATOM   1230  OH2 TIP3W 783     -15.493  21.261  -2.896  1.00  0.00      WT1  O
+ATOM   1231  H1  TIP3W 783     -14.957  21.978  -2.499  1.00  0.00      WT1  H
+ATOM   1232  H2  TIP3W 783     -16.440  21.636  -2.860  1.00  0.00      WT1  H
+ATOM   1233  OH2 TIP3W 785     -16.243  11.545  -3.339  1.00  0.00      WT1  O
+ATOM   1234  H1  TIP3W 785     -16.821  11.509  -2.601  1.00  0.00      WT1  H
+ATOM   1235  H2  TIP3W 785     -15.430  11.937  -2.971  1.00  0.00      WT1  H
+ATOM   1236  OH2 TIP3W 786     -10.485  26.381   0.541  1.00  0.00      WT1  O
+ATOM   1237  H1  TIP3W 786     -10.703  25.975   1.412  1.00  0.00      WT1  H
+ATOM   1238  H2  TIP3W 786     -10.103  27.225   0.839  1.00  0.00      WT1  H
+ATOM   1239  OH2 TIP3W 788      -1.019  17.218   6.947  1.00  0.00      WT1  O
+ATOM   1240  H1  TIP3W 788      -1.642  16.601   7.370  1.00  0.00      WT1  H
+ATOM   1241  H2  TIP3W 788      -1.506  17.526   6.159  1.00  0.00      WT1  H
+ATOM   1242  OH2 TIP3W 792     -19.099  19.339  17.859  1.00  0.00      WT1  O
+ATOM   1243  H1  TIP3W 792     -19.143  20.215  18.252  1.00  0.00      WT1  H
+ATOM   1244  H2  TIP3W 792     -18.342  18.904  18.296  1.00  0.00      WT1  H
+ATOM   1245  OH2 TIP3W 796     -12.420   8.717  19.238  1.00  0.00      WT1  O
+ATOM   1246  H1  TIP3W 796     -12.350   7.840  18.818  1.00  0.00      WT1  H
+ATOM   1247  H2  TIP3W 796     -11.692   9.208  18.859  1.00  0.00      WT1  H
+ATOM   1248  OH2 TIP3W 801     -16.178  24.499 -20.775  1.00  0.00      WT1  O
+ATOM   1249  H1  TIP3W 801     -15.472  25.029 -21.222  1.00  0.00      WT1  H
+ATOM   1250  H2  TIP3W 801     -15.721  23.886 -20.133  1.00  0.00      WT1  H
+ATOM   1251  OH2 TIP3W 803     -11.554  22.749  -8.397  1.00  0.00      WT1  O
+ATOM   1252  H1  TIP3W 803     -12.534  22.524  -8.310  1.00  0.00      WT1  H
+ATOM   1253  H2  TIP3W 803     -11.398  23.491  -7.718  1.00  0.00      WT1  H
+ATOM   1254  OH2 TIP3W 804     -10.864  26.005 -11.901  1.00  0.00      WT1  O
+ATOM   1255  H1  TIP3W 804     -10.758  26.997 -11.892  1.00  0.00      WT1  H
+ATOM   1256  H2  TIP3W 804     -10.736  25.812 -12.835  1.00  0.00      WT1  H
+ATOM   1257  OH2 TIP3W 806     -15.104  11.610   3.526  1.00  0.00      WT1  O
+ATOM   1258  H1  TIP3W 806     -15.534  10.780   3.597  1.00  0.00      WT1  H
+ATOM   1259  H2  TIP3W 806     -14.896  11.585   2.588  1.00  0.00      WT1  H
+ATOM   1260  OH2 TIP3W 807     -18.159  23.723 -14.965  1.00  0.00      WT1  O
+ATOM   1261  H1  TIP3W 807     -17.473  23.037 -14.634  1.00  0.00      WT1  H
+ATOM   1262  H2  TIP3W 807     -17.599  24.476 -15.010  1.00  0.00      WT1  H
+ATOM   1263  OH2 TIP3W 808     -18.145  27.879   8.629  1.00  0.00      WT1  O
+ATOM   1264  H1  TIP3W 808     -17.675  27.457   9.381  1.00  0.00      WT1  H
+ATOM   1265  H2  TIP3W 808     -17.956  28.850   8.722  1.00  0.00      WT1  H
+ATOM   1266  OH2 TIP3W 809     -14.514  13.243  -2.213  1.00  0.00      WT1  O
+ATOM   1267  H1  TIP3W 809     -14.110  13.726  -1.496  1.00  0.00      WT1  H
+ATOM   1268  H2  TIP3W 809     -13.698  12.999  -2.656  1.00  0.00      WT1  H
+ATOM   1269  OH2 TIP3W 810     -12.203  24.902   9.580  1.00  0.00      WT1  O
+ATOM   1270  H1  TIP3W 810     -12.427  24.264  10.272  1.00  0.00      WT1  H
+ATOM   1271  H2  TIP3W 810     -11.401  24.564   9.265  1.00  0.00      WT1  H
+ATOM   1272  OH2 TIP3W 811      -3.574  17.531  15.581  1.00  0.00      WT1  O
+ATOM   1273  H1  TIP3W 811      -3.045  16.835  15.102  1.00  0.00      WT1  H
+ATOM   1274  H2  TIP3W 811      -3.414  17.253  16.545  1.00  0.00      WT1  H
+ATOM   1275  OH2 TIP3W 813      -4.002  11.457  12.712  1.00  0.00      WT1  O
+ATOM   1276  H1  TIP3W 813      -3.873  11.806  11.837  1.00  0.00      WT1  H
+ATOM   1277  H2  TIP3W 813      -3.818  10.542  12.637  1.00  0.00      WT1  H
+ATOM   1278  OH2 TIP3W 817       5.300  13.350 -19.496  1.00  0.00      WT1  O
+ATOM   1279  H1  TIP3W 817       4.872  13.348 -18.623  1.00  0.00      WT1  H
+ATOM   1280  H2  TIP3W 817       6.153  13.749 -19.319  1.00  0.00      WT1  H
+ATOM   1281  OH2 TIP3W 822     -21.839 -27.938 -12.615  1.00  0.00      WT1  O
+ATOM   1282  H1  TIP3W 822     -22.160 -28.839 -12.855  1.00  0.00      WT1  H
+ATOM   1283  H2  TIP3W 822     -21.081 -27.822 -13.204  1.00  0.00      WT1  H
+ATOM   1284  OH2 TIP3W 827     -18.408  25.211   0.756  1.00  0.00      WT1  O
+ATOM   1285  H1  TIP3W 827     -18.090  25.403   1.625  1.00  0.00      WT1  H
+ATOM   1286  H2  TIP3W 827     -18.410  26.085   0.316  1.00  0.00      WT1  H
+ATOM   1287  OH2 TIP3W 828     -12.446  26.416  -1.651  1.00  0.00      WT1  O
+ATOM   1288  H1  TIP3W 828     -11.884  26.459  -0.823  1.00  0.00      WT1  H
+ATOM   1289  H2  TIP3W 828     -13.309  26.596  -1.309  1.00  0.00      WT1  H
+ATOM   1290  OH2 TIP3W 829     -18.569  27.944   5.506  1.00  0.00      WT1  O
+ATOM   1291  H1  TIP3W 829     -18.916  27.935   6.371  1.00  0.00      WT1  H
+ATOM   1292  H2  TIP3W 829     -17.588  27.828   5.482  1.00  0.00      WT1  H
+ATOM   1293  OH2 TIP3W 830     -11.759  25.115   6.821  1.00  0.00      WT1  O
+ATOM   1294  H1  TIP3W 830     -12.592  25.012   6.297  1.00  0.00      WT1  H
+ATOM   1295  H2  TIP3W 830     -12.095  25.126   7.735  1.00  0.00      WT1  H
+ATOM   1296  OH2 TIP3W 831     -17.673  22.702  10.052  1.00  0.00      WT1  O
+ATOM   1297  H1  TIP3W 831     -16.952  23.077   9.570  1.00  0.00      WT1  H
+ATOM   1298  H2  TIP3W 831     -18.063  22.147   9.421  1.00  0.00      WT1  H
+ATOM   1299  OH2 TIP3W 835      -6.865 -29.423  21.840  1.00  0.00      WT1  O
+ATOM   1300  H1  TIP3W 835      -6.669 -29.122  22.792  1.00  0.00      WT1  H
+ATOM   1301  H2  TIP3W 835      -7.638 -28.937  21.582  1.00  0.00      WT1  H
+ATOM   1302  OH2 TIP3W 843     -18.550  26.283 -12.773  1.00  0.00      WT1  O
+ATOM   1303  H1  TIP3W 843     -18.494  27.042 -12.134  1.00  0.00      WT1  H
+ATOM   1304  H2  TIP3W 843     -18.390  26.796 -13.657  1.00  0.00      WT1  H
+ATOM   1305  OH2 TIP3W 846     -21.524  25.043 -17.554  1.00  0.00      WT1  O
+ATOM   1306  H1  TIP3W 846     -22.005  24.498 -18.188  1.00  0.00      WT1  H
+ATOM   1307  H2  TIP3W 846     -22.210  25.788 -17.391  1.00  0.00      WT1  H
+ATOM   1308  OH2 TIP3W 847     -12.367  24.480  -4.014  1.00  0.00      WT1  O
+ATOM   1309  H1  TIP3W 847     -13.285  24.265  -3.899  1.00  0.00      WT1  H
+ATOM   1310  H2  TIP3W 847     -12.207  25.166  -3.298  1.00  0.00      WT1  H
+ATOM   1311  OH2 TIP3W 849     -17.230 -27.019  -7.148  1.00  0.00      WT1  O
+ATOM   1312  H1  TIP3W 849     -16.702 -26.343  -6.733  1.00  0.00      WT1  H
+ATOM   1313  H2  TIP3W 849     -16.994 -27.785  -6.657  1.00  0.00      WT1  H
+ATOM   1314  OH2 TIP3W 851      -6.621  29.882   4.698  1.00  0.00      WT1  O
+ATOM   1315  H1  TIP3W 851      -6.848  29.977   3.751  1.00  0.00      WT1  H
+ATOM   1316  H2  TIP3W 851      -5.691  29.714   4.664  1.00  0.00      WT1  H
+ATOM   1317  OH2 TIP3W 852     -20.697 -26.822   6.347  1.00  0.00      WT1  O
+ATOM   1318  H1  TIP3W 852     -20.648 -25.905   6.069  1.00  0.00      WT1  H
+ATOM   1319  H2  TIP3W 852     -21.571 -27.095   5.951  1.00  0.00      WT1  H
+ATOM   1320  OH2 TIP3W 854     -19.905 -29.859  17.958  1.00  0.00      WT1  O
+ATOM   1321  H1  TIP3W 854     -19.988 -30.817  17.800  1.00  0.00      WT1  H
+ATOM   1322  H2  TIP3W 854     -19.216 -29.750  18.676  1.00  0.00      WT1  H
+ATOM   1323  OH2 TIP3W 865      -7.258  20.822 -10.225  1.00  0.00      WT1  O
+ATOM   1324  H1  TIP3W 865      -7.168  21.680  -9.804  1.00  0.00      WT1  H
+ATOM   1325  H2  TIP3W 865      -6.751  20.968 -11.055  1.00  0.00      WT1  H
+ATOM   1326  OH2 TIP3W 867     -11.882 -25.686  -7.311  1.00  0.00      WT1  O
+ATOM   1327  H1  TIP3W 867     -11.685 -25.495  -6.358  1.00  0.00      WT1  H
+ATOM   1328  H2  TIP3W 867     -12.459 -26.435  -7.196  1.00  0.00      WT1  H
+ATOM   1329  OH2 TIP3W 870      -7.765  25.176   9.873  1.00  0.00      WT1  O
+ATOM   1330  H1  TIP3W 870      -7.581  25.081   8.921  1.00  0.00      WT1  H
+ATOM   1331  H2  TIP3W 870      -8.585  24.590   9.963  1.00  0.00      WT1  H
+ATOM   1332  OH2 TIP3W 873      -9.338  26.195  13.124  1.00  0.00      WT1  O
+ATOM   1333  H1  TIP3W 873      -9.975  26.565  13.793  1.00  0.00      WT1  H
+ATOM   1334  H2  TIP3W 873      -8.471  26.720  13.228  1.00  0.00      WT1  H
+ATOM   1335  OH2 TIP3W 875     -15.358  30.574   6.841  1.00  0.00      WT1  O
+ATOM   1336  H1  TIP3W 875     -16.216  30.315   6.929  1.00  0.00      WT1  H
+ATOM   1337  H2  TIP3W 875     -15.511  31.441   6.420  1.00  0.00      WT1  H
+ATOM   1338  OH2 TIP3W 878     -22.472  15.020  18.319  1.00  0.00      WT1  O
+ATOM   1339  H1  TIP3W 878     -22.240  15.984  18.482  1.00  0.00      WT1  H
+ATOM   1340  H2  TIP3W 878     -22.526  14.929  17.361  1.00  0.00      WT1  H
+ATOM   1341  OH2 TIP3W 880     -21.471  22.640  15.738  1.00  0.00      WT1  O
+ATOM   1342  H1  TIP3W 880     -22.381  22.604  15.567  1.00  0.00      WT1  H
+ATOM   1343  H2  TIP3W 880     -21.211  23.514  15.373  1.00  0.00      WT1  H
+ATOM   1344  OH2 TIP3W 883     -13.640  15.830 -21.986  1.00  0.00      WT1  O
+ATOM   1345  H1  TIP3W 883     -13.271  15.345 -21.231  1.00  0.00      WT1  H
+ATOM   1346  H2  TIP3W 883     -13.900  16.676 -21.564  1.00  0.00      WT1  H
+ATOM   1347  OH2 TIP3W 885     -15.561  22.572 -16.959  1.00  0.00      WT1  O
+ATOM   1348  H1  TIP3W 885     -16.445  23.084 -17.012  1.00  0.00      WT1  H
+ATOM   1349  H2  TIP3W 885     -15.721  22.036 -16.143  1.00  0.00      WT1  H
+ATOM   1350  OH2 TIP3W 887       4.311 -20.313 -22.515  1.00  0.00      WT1  O
+ATOM   1351  H1  TIP3W 887       3.928 -21.127 -22.890  1.00  0.00      WT1  H
+ATOM   1352  H2  TIP3W 887       5.289 -20.480 -22.641  1.00  0.00      WT1  H
+ATOM   1353  OH2 TIP3W 889     -20.397 -30.701   1.684  1.00  0.00      WT1  O
+ATOM   1354  H1  TIP3W 889     -21.122 -31.316   1.516  1.00  0.00      WT1  H
+ATOM   1355  H2  TIP3W 889     -20.461 -30.602   2.706  1.00  0.00      WT1  H
+ATOM   1356  OH2 TIP3W 891     -10.823 -12.793 -13.236  1.00  0.00      WT1  O
+ATOM   1357  H1  TIP3W 891     -10.307 -12.002 -13.328  1.00  0.00      WT1  H
+ATOM   1358  H2  TIP3W 891     -10.151 -13.502 -13.293  1.00  0.00      WT1  H
+ATOM   1359  OH2 TIP3W 894     -14.722 -21.804   5.756  1.00  0.00      WT1  O
+ATOM   1360  H1  TIP3W 894     -15.117 -21.132   6.313  1.00  0.00      WT1  H
+ATOM   1361  H2  TIP3W 894     -15.432 -22.415   5.589  1.00  0.00      WT1  H
+ATOM   1362  OH2 TIP3W 895     -17.939 -25.775  14.340  1.00  0.00      WT1  O
+ATOM   1363  H1  TIP3W 895     -18.744 -26.231  14.004  1.00  0.00      WT1  H
+ATOM   1364  H2  TIP3W 895     -17.956 -24.921  13.896  1.00  0.00      WT1  H
+ATOM   1365  OH2 TIP3W 897     -11.693 -23.991   7.121  1.00  0.00      WT1  O
+ATOM   1366  H1  TIP3W 897     -11.847 -24.620   6.344  1.00  0.00      WT1  H
+ATOM   1367  H2  TIP3W 897     -12.225 -24.436   7.780  1.00  0.00      WT1  H
+ATOM   1368  OH2 TIP3W 899     -15.501 -20.084  21.707  1.00  0.00      WT1  O
+ATOM   1369  H1  TIP3W 899     -15.558 -20.892  22.286  1.00  0.00      WT1  H
+ATOM   1370  H2  TIP3W 899     -14.589 -20.045  21.449  1.00  0.00      WT1  H
+ATOM   1371  OH2 TIP3W 902     -12.267  24.924  13.767  1.00  0.00      WT1  O
+ATOM   1372  H1  TIP3W 902     -11.569  24.456  14.332  1.00  0.00      WT1  H
+ATOM   1373  H2  TIP3W 902     -12.633  24.290  13.136  1.00  0.00      WT1  H
+ATOM   1374  OH2 TIP3W 905      -2.514  29.262 -18.755  1.00  0.00      WT1  O
+ATOM   1375  H1  TIP3W 905      -1.600  29.098 -18.796  1.00  0.00      WT1  H
+ATOM   1376  H2  TIP3W 905      -2.810  28.904 -19.560  1.00  0.00      WT1  H
+ATOM   1377  OH2 TIP3W 906     -15.559 -30.183  -9.783  1.00  0.00      WT1  O
+ATOM   1378  H1  TIP3W 906     -16.401 -29.606  -9.659  1.00  0.00      WT1  H
+ATOM   1379  H2  TIP3W 906     -15.894 -31.004  -9.452  1.00  0.00      WT1  H
+ATOM   1380  OH2 TIP3W 907      -4.774 -26.636 -17.318  1.00  0.00      WT1  O
+ATOM   1381  H1  TIP3W 907      -5.366 -26.091 -17.814  1.00  0.00      WT1  H
+ATOM   1382  H2  TIP3W 907      -5.035 -27.538 -17.525  1.00  0.00      WT1  H
+ATOM   1383  OH2 TIP3W 908     -18.558 -24.708 -10.418  1.00  0.00      WT1  O
+ATOM   1384  H1  TIP3W 908     -18.009 -25.214 -11.056  1.00  0.00      WT1  H
+ATOM   1385  H2  TIP3W 908     -19.415 -25.087 -10.650  1.00  0.00      WT1  H
+ATOM   1386  OH2 TIP3W 910     -17.108  25.179  -2.834  1.00  0.00      WT1  O
+ATOM   1387  H1  TIP3W 910     -17.626  24.307  -2.756  1.00  0.00      WT1  H
+ATOM   1388  H2  TIP3W 910     -17.833  25.720  -3.287  1.00  0.00      WT1  H
+ATOM   1389  OH2 TIP3W 911     -11.537 -22.527   3.688  1.00  0.00      WT1  O
+ATOM   1390  H1  TIP3W 911     -11.191 -22.926   4.461  1.00  0.00      WT1  H
+ATOM   1391  H2  TIP3W 911     -10.681 -22.312   3.189  1.00  0.00      WT1  H
+ATOM   1392  OH2 TIP3W 912      -0.453 -29.521  -3.351  1.00  0.00      WT1  O
+ATOM   1393  H1  TIP3W 912       0.343 -29.811  -2.932  1.00  0.00      WT1  H
+ATOM   1394  H2  TIP3W 912      -1.100 -29.579  -2.633  1.00  0.00      WT1  H
+ATOM   1395  OH2 TIP3W 913     -11.245  28.325  -3.327  1.00  0.00      WT1  O
+ATOM   1396  H1  TIP3W 913     -11.907  28.882  -3.736  1.00  0.00      WT1  H
+ATOM   1397  H2  TIP3W 913     -11.710  27.708  -2.763  1.00  0.00      WT1  H
+ATOM   1398  OH2 TIP3W 915      -5.954  19.933  -1.038  1.00  0.00      WT1  O
+ATOM   1399  H1  TIP3W 915      -5.028  20.098  -1.317  1.00  0.00      WT1  H
+ATOM   1400  H2  TIP3W 915      -6.144  20.696  -0.511  1.00  0.00      WT1  H
+ATOM   1401  OH2 TIP3W 916      -1.611 -25.107   7.382  1.00  0.00      WT1  O
+ATOM   1402  H1  TIP3W 916      -0.805 -25.677   7.225  1.00  0.00      WT1  H
+ATOM   1403  H2  TIP3W 916      -1.297 -24.588   8.111  1.00  0.00      WT1  H
+ATOM   1404  OH2 TIP3W 924     -10.093 -22.956 -20.979  1.00  0.00      WT1  O
+ATOM   1405  H1  TIP3W 924      -9.678 -22.567 -20.207  1.00  0.00      WT1  H
+ATOM   1406  H2  TIP3W 924      -9.604 -23.766 -21.155  1.00  0.00      WT1  H
+ATOM   1407  OH2 TIP3W 926     -15.953  30.130 -20.995  1.00  0.00      WT1  O
+ATOM   1408  H1  TIP3W 926     -16.323  29.244 -21.035  1.00  0.00      WT1  H
+ATOM   1409  H2  TIP3W 926     -15.235  29.996 -20.347  1.00  0.00      WT1  H
+ATOM   1410  OH2 TIP3W 927     -11.409 -22.797 -15.266  1.00  0.00      WT1  O
+ATOM   1411  H1  TIP3W 927     -12.143 -22.235 -15.141  1.00  0.00      WT1  H
+ATOM   1412  H2  TIP3W 927     -11.720 -23.619 -14.896  1.00  0.00      WT1  H
+ATOM   1413  OH2 TIP3W 928     -20.748 -29.201  -7.796  1.00  0.00      WT1  O
+ATOM   1414  H1  TIP3W 928     -20.385 -28.326  -7.649  1.00  0.00      WT1  H
+ATOM   1415  H2  TIP3W 928     -20.469 -29.408  -8.772  1.00  0.00      WT1  H
+ATOM   1416  OH2 TIP3W 929      -6.453 -19.814  -6.286  1.00  0.00      WT1  O
+ATOM   1417  H1  TIP3W 929      -7.234 -19.638  -6.803  1.00  0.00      WT1  H
+ATOM   1418  H2  TIP3W 929      -6.699 -20.531  -5.683  1.00  0.00      WT1  H
+ATOM   1419  OH2 TIP3W 930     -20.687 -20.783  -5.301  1.00  0.00      WT1  O
+ATOM   1420  H1  TIP3W 930     -21.447 -20.729  -5.889  1.00  0.00      WT1  H
+ATOM   1421  H2  TIP3W 930     -20.328 -19.872  -5.339  1.00  0.00      WT1  H
+ATOM   1422  OH2 TIP3W 931      -6.777  30.411   1.795  1.00  0.00      WT1  O
+ATOM   1423  H1  TIP3W 931      -7.573  30.843   1.563  1.00  0.00      WT1  H
+ATOM   1424  H2  TIP3W 931      -6.269  30.700   1.073  1.00  0.00      WT1  H
+ATOM   1425  OH2 TIP3W 932     -13.366 -18.503  -5.854  1.00  0.00      WT1  O
+ATOM   1426  H1  TIP3W 932     -12.524 -18.209  -5.456  1.00  0.00      WT1  H
+ATOM   1427  H2  TIP3W 932     -13.192 -19.408  -6.092  1.00  0.00      WT1  H
+ATOM   1428  OH2 TIP3W 933     -19.128 -22.539  -0.775  1.00  0.00      WT1  O
+ATOM   1429  H1  TIP3W 933     -18.188 -22.391  -0.540  1.00  0.00      WT1  H
+ATOM   1430  H2  TIP3W 933     -19.138 -22.218  -1.699  1.00  0.00      WT1  H
+ATOM   1431  OH2 TIP3W 934     -18.492  31.803   3.733  1.00  0.00      WT1  O
+ATOM   1432  H1  TIP3W 934     -19.031  31.489   4.490  1.00  0.00      WT1  H
+ATOM   1433  H2  TIP3W 934     -19.066  31.605   2.954  1.00  0.00      WT1  H
+ATOM   1434  OH2 TIP3W 935     -17.182  30.348   0.689  1.00  0.00      WT1  O
+ATOM   1435  H1  TIP3W 935     -18.112  30.568   0.764  1.00  0.00      WT1  H
+ATOM   1436  H2  TIP3W 935     -17.020  29.982  -0.210  1.00  0.00      WT1  H
+ATOM   1437  OH2 TIP3W 936     -19.662 -28.264   3.765  1.00  0.00      WT1  O
+ATOM   1438  H1  TIP3W 936     -19.028 -27.861   3.182  1.00  0.00      WT1  H
+ATOM   1439  H2  TIP3W 936     -19.921 -27.577   4.398  1.00  0.00      WT1  H
+ATOM   1440  OH2 TIP3W 940     -21.836 -29.469  10.267  1.00  0.00      WT1  O
+ATOM   1441  H1  TIP3W 940     -21.842 -29.898  11.121  1.00  0.00      WT1  H
+ATOM   1442  H2  TIP3W 940     -22.195 -28.598  10.549  1.00  0.00      WT1  H
+ATOM   1443  OH2 TIP3W 941     -11.919 -19.973  12.309  1.00  0.00      WT1  O
+ATOM   1444  H1  TIP3W 941     -12.712 -19.459  12.033  1.00  0.00      WT1  H
+ATOM   1445  H2  TIP3W 941     -11.647 -19.462  13.020  1.00  0.00      WT1  H
+ATOM   1446  OH2 TIP3W 942      -4.145 -16.273 -19.354  1.00  0.00      WT1  O
+ATOM   1447  H1  TIP3W 942      -3.976 -15.919 -20.226  1.00  0.00      WT1  H
+ATOM   1448  H2  TIP3W 942      -3.473 -17.000 -19.233  1.00  0.00      WT1  H
+ATOM   1449  OH2 TIP3W 947      -7.156 -29.133 -15.787  1.00  0.00      WT1  O
+ATOM   1450  H1  TIP3W 947      -7.128 -29.666 -15.037  1.00  0.00      WT1  H
+ATOM   1451  H2  TIP3W 947      -6.653 -29.667 -16.424  1.00  0.00      WT1  H
+ATOM   1452  OH2 TIP3W 948      -9.452 -27.872 -16.635  1.00  0.00      WT1  O
+ATOM   1453  H1  TIP3W 948     -10.152 -28.475 -16.256  1.00  0.00      WT1  H
+ATOM   1454  H2  TIP3W 948      -8.627 -28.245 -16.229  1.00  0.00      WT1  H
+ATOM   1455  OH2 TIP3W 949     -16.878 -27.981   1.224  1.00  0.00      WT1  O
+ATOM   1456  H1  TIP3W 949     -16.584 -27.704   2.106  1.00  0.00      WT1  H
+ATOM   1457  H2  TIP3W 949     -17.429 -27.239   0.950  1.00  0.00      WT1  H
+ATOM   1458  OH2 TIP3W 950      -6.265 -12.912  -7.324  1.00  0.00      WT1  O
+ATOM   1459  H1  TIP3W 950      -5.626 -13.248  -8.002  1.00  0.00      WT1  H
+ATOM   1460  H2  TIP3W 950      -5.732 -12.275  -6.806  1.00  0.00      WT1  H
+ATOM   1461  OH2 TIP3W 951     -12.291 -18.341  -8.874  1.00  0.00      WT1  O
+ATOM   1462  H1  TIP3W 951     -11.994 -18.340  -7.968  1.00  0.00      WT1  H
+ATOM   1463  H2  TIP3W 951     -13.264 -18.181  -8.844  1.00  0.00      WT1  H
+ATOM   1464  OH2 TIP3W 952      -6.578 -14.610 -11.784  1.00  0.00      WT1  O
+ATOM   1465  H1  TIP3W 952      -5.891 -14.705 -12.510  1.00  0.00      WT1  H
+ATOM   1466  H2  TIP3W 952      -7.400 -14.886 -12.252  1.00  0.00      WT1  H
+ATOM   1467  OH2 TIP3W 953      -7.188 -30.855  -4.948  1.00  0.00      WT1  O
+ATOM   1468  H1  TIP3W 953      -6.570 -30.456  -5.628  1.00  0.00      WT1  H
+ATOM   1469  H2  TIP3W 953      -8.012 -30.396  -5.085  1.00  0.00      WT1  H
+ATOM   1470  OH2 TIP3W 954     -19.531 -20.305  19.502  1.00  0.00      WT1  O
+ATOM   1471  H1  TIP3W 954     -19.952 -20.213  20.357  1.00  0.00      WT1  H
+ATOM   1472  H2  TIP3W 954     -19.942 -19.630  18.996  1.00  0.00      WT1  H
+ATOM   1473  OH2 TIP3W 955     -15.528  30.101  10.979  1.00  0.00      WT1  O
+ATOM   1474  H1  TIP3W 955     -14.741  29.845  11.422  1.00  0.00      WT1  H
+ATOM   1475  H2  TIP3W 955     -15.253  30.953  10.564  1.00  0.00      WT1  H
+ATOM   1476  OH2 TIP3W 961     -15.283 -17.045  21.836  1.00  0.00      WT1  O
+ATOM   1477  H1  TIP3W 961     -15.962 -16.595  22.435  1.00  0.00      WT1  H
+ATOM   1478  H2  TIP3W 961     -15.726 -17.812  21.484  1.00  0.00      WT1  H
+ATOM   1479  OH2 TIP3W 962     -10.817 -16.905  22.404  1.00  0.00      WT1  O
+ATOM   1480  H1  TIP3W 962     -10.424 -17.787  22.586  1.00  0.00      WT1  H
+ATOM   1481  H2  TIP3W 962     -10.667 -16.414  23.185  1.00  0.00      WT1  H
+ATOM   1482  OH2 TIP3W 964     -14.756 -12.656 -21.199  1.00  0.00      WT1  O
+ATOM   1483  H1  TIP3W 964     -15.329 -12.537 -21.947  1.00  0.00      WT1  H
+ATOM   1484  H2  TIP3W 964     -14.257 -13.484 -21.309  1.00  0.00      WT1  H
+ATOM   1485  OH2 TIP3W 969     -18.010  27.490 -15.245  1.00  0.00      WT1  O
+ATOM   1486  H1  TIP3W 969     -18.628  27.425 -16.015  1.00  0.00      WT1  H
+ATOM   1487  H2  TIP3W 969     -17.248  27.098 -15.584  1.00  0.00      WT1  H
+ATOM   1488  OH2 TIP3W 970      -8.923  -5.975 -16.665  1.00  0.00      WT1  O
+ATOM   1489  H1  TIP3W 970      -8.735  -6.146 -15.712  1.00  0.00      WT1  H
+ATOM   1490  H2  TIP3W 970      -9.231  -5.032 -16.662  1.00  0.00      WT1  H
+ATOM   1491  OH2 TIP3W 972      -7.559 -21.158 -13.388  1.00  0.00      WT1  O
+ATOM   1492  H1  TIP3W 972      -6.950 -21.454 -14.090  1.00  0.00      WT1  H
+ATOM   1493  H2  TIP3W 972      -7.657 -20.213 -13.649  1.00  0.00      WT1  H
+ATOM   1494  OH2 TIP3W 974     -12.312 -20.959  -2.235  1.00  0.00      WT1  O
+ATOM   1495  H1  TIP3W 974     -11.693 -21.334  -1.540  1.00  0.00      WT1  H
+ATOM   1496  H2  TIP3W 974     -12.242 -21.516  -2.956  1.00  0.00      WT1  H
+ATOM   1497  OH2 TIP3W 975     -11.113 -26.332  -1.492  1.00  0.00      WT1  O
+ATOM   1498  H1  TIP3W 975     -10.540 -26.740  -0.763  1.00  0.00      WT1  H
+ATOM   1499  H2  TIP3W 975     -12.032 -26.468  -1.094  1.00  0.00      WT1  H
+ATOM   1500  OH2 TIP3W 977     -14.268 -17.123   1.956  1.00  0.00      WT1  O
+ATOM   1501  H1  TIP3W 977     -13.596 -17.328   2.542  1.00  0.00      WT1  H
+ATOM   1502  H2  TIP3W 977     -13.850 -16.454   1.370  1.00  0.00      WT1  H
+ATOM   1503  OH2 TIP3W 978     -19.039  -9.841  19.951  1.00  0.00      WT1  O
+ATOM   1504  H1  TIP3W 978     -19.924  -9.797  20.290  1.00  0.00      WT1  H
+ATOM   1505  H2  TIP3W 978     -19.121  -9.703  18.983  1.00  0.00      WT1  H
+ATOM   1506  OH2 TIP3W 985       8.282  -3.673 -20.463  1.00  0.00      WT1  O
+ATOM   1507  H1  TIP3W 985       8.405  -2.985 -21.175  1.00  0.00      WT1  H
+ATOM   1508  H2  TIP3W 985       8.929  -4.364 -20.710  1.00  0.00      WT1  H
+ATOM   1509  OH2 TIP3W 988      -8.674  -5.945 -20.908  1.00  0.00      WT1  O
+ATOM   1510  H1  TIP3W 988      -8.919  -5.019 -20.655  1.00  0.00      WT1  H
+ATOM   1511  H2  TIP3W 988      -9.098  -6.491 -20.194  1.00  0.00      WT1  H
+ATOM   1512  OH2 TIP3W 989     -11.421   0.453 -21.858  1.00  0.00      WT1  O
+ATOM   1513  H1  TIP3W 989     -11.203  -0.372 -22.220  1.00  0.00      WT1  H
+ATOM   1514  H2  TIP3W 989     -11.680   0.262 -20.953  1.00  0.00      WT1  H
+ATOM   1515  OH2 TIP3W 990       1.863   3.993 -15.310  1.00  0.00      WT1  O
+ATOM   1516  H1  TIP3W 990       2.848   4.144 -15.337  1.00  0.00      WT1  H
+ATOM   1517  H2  TIP3W 990       1.556   3.925 -16.252  1.00  0.00      WT1  H
+ATOM   1518  OH2 TIP3W 991      -8.251   2.590  -7.535  1.00  0.00      WT1  O
+ATOM   1519  H1  TIP3W 991      -9.222   2.461  -7.455  1.00  0.00      WT1  H
+ATOM   1520  H2  TIP3W 991      -8.176   2.823  -8.473  1.00  0.00      WT1  H
+ATOM   1521  OH2 TIP3W 992      -1.578 -29.137  -8.021  1.00  0.00      WT1  O
+ATOM   1522  H1  TIP3W 992      -2.196 -28.371  -8.110  1.00  0.00      WT1  H
+ATOM   1523  H2  TIP3W 992      -0.818 -28.815  -8.445  1.00  0.00      WT1  H
+ATOM   1524  OH2 TIP3W 994      -5.276 -19.682   7.123  1.00  0.00      WT1  O
+ATOM   1525  H1  TIP3W 994      -6.105 -19.246   7.397  1.00  0.00      WT1  H
+ATOM   1526  H2  TIP3W 994      -5.529 -20.551   6.745  1.00  0.00      WT1  H
+ATOM   1527  OH2 TIP3W 995     -15.786 -15.748  -6.010  1.00  0.00      WT1  O
+ATOM   1528  H1  TIP3W 995     -15.443 -15.758  -6.867  1.00  0.00      WT1  H
+ATOM   1529  H2  TIP3W 995     -15.477 -14.905  -5.626  1.00  0.00      WT1  H
+ATOM   1530  OH2 TIP3W 996     -16.806 -14.891   0.830  1.00  0.00      WT1  O
+ATOM   1531  H1  TIP3W 996     -17.480 -15.081   0.147  1.00  0.00      WT1  H
+ATOM   1532  H2  TIP3W 996     -16.836 -13.922   0.900  1.00  0.00      WT1  H
+ATOM   1533  OH2 TIP3W1007      -7.983 -14.297 -19.981  1.00  0.00      WT1  O
+ATOM   1534  H1  TIP3W1007      -8.311 -14.752 -19.231  1.00  0.00      WT1  H
+ATOM   1535  H2  TIP3W1007      -8.744 -13.801 -20.316  1.00  0.00      WT1  H
+ATOM   1536  OH2 TIP3W1011     -17.833 -12.268 -17.719  1.00  0.00      WT1  O
+ATOM   1537  H1  TIP3W1011     -17.817 -11.354 -17.348  1.00  0.00      WT1  H
+ATOM   1538  H2  TIP3W1011     -16.923 -12.376 -17.993  1.00  0.00      WT1  H
+ATOM   1539  OH2 TIP3W1012     -13.336 -10.004   5.210  1.00  0.00      WT1  O
+ATOM   1540  H1  TIP3W1012     -14.162  -9.555   5.111  1.00  0.00      WT1  H
+ATOM   1541  H2  TIP3W1012     -13.443 -10.481   6.059  1.00  0.00      WT1  H
+ATOM   1542  OH2 TIP3W1013     -20.971 -15.052  -8.839  1.00  0.00      WT1  O
+ATOM   1543  H1  TIP3W1013     -21.361 -15.927  -8.774  1.00  0.00      WT1  H
+ATOM   1544  H2  TIP3W1013     -21.727 -14.423  -9.143  1.00  0.00      WT1  H
+ATOM   1545  OH2 TIP3W1014     -11.499 -16.620  -3.044  1.00  0.00      WT1  O
+ATOM   1546  H1  TIP3W1014     -11.365 -17.530  -3.496  1.00  0.00      WT1  H
+ATOM   1547  H2  TIP3W1014     -10.650 -16.467  -2.603  1.00  0.00      WT1  H
+ATOM   1548  OH2 TIP3W1017     -12.802 -14.347  -6.755  1.00  0.00      WT1  O
+ATOM   1549  H1  TIP3W1017     -12.010 -14.241  -7.272  1.00  0.00      WT1  H
+ATOM   1550  H2  TIP3W1017     -12.645 -13.823  -5.960  1.00  0.00      WT1  H
+ATOM   1551  OH2 TIP3W1018     -20.217 -12.787 -12.356  1.00  0.00      WT1  O
+ATOM   1552  H1  TIP3W1018     -20.535 -12.982 -11.493  1.00  0.00      WT1  H
+ATOM   1553  H2  TIP3W1018     -19.239 -12.690 -12.271  1.00  0.00      WT1  H
+ATOM   1554  OH2 TIP3W1020     -10.387 -21.053   8.771  1.00  0.00      WT1  O
+ATOM   1555  H1  TIP3W1020     -10.306 -20.137   8.955  1.00  0.00      WT1  H
+ATOM   1556  H2  TIP3W1020     -11.201 -21.053   8.292  1.00  0.00      WT1  H
+ATOM   1557  OH2 TIP3W1022     -15.489 -14.696  17.524  1.00  0.00      WT1  O
+ATOM   1558  H1  TIP3W1022     -15.339 -15.554  17.990  1.00  0.00      WT1  H
+ATOM   1559  H2  TIP3W1022     -16.351 -14.794  17.048  1.00  0.00      WT1  H
+ATOM   1560  OH2 TIP3W1027      -7.428 -17.189 -21.741  1.00  0.00      WT1  O
+ATOM   1561  H1  TIP3W1027      -7.300 -16.284 -22.034  1.00  0.00      WT1  H
+ATOM   1562  H2  TIP3W1027      -8.411 -17.188 -21.607  1.00  0.00      WT1  H
+ATOM   1563  OH2 TIP3W1032     -14.657 -22.806 -18.872  1.00  0.00      WT1  O
+ATOM   1564  H1  TIP3W1032     -15.222 -22.067 -19.282  1.00  0.00      WT1  H
+ATOM   1565  H2  TIP3W1032     -15.268 -23.396 -18.374  1.00  0.00      WT1  H
+ATOM   1566  OH2 TIP3W1033     -12.377  -5.472 -21.221  1.00  0.00      WT1  O
+ATOM   1567  H1  TIP3W1033     -13.189  -5.119 -21.674  1.00  0.00      WT1  H
+ATOM   1568  H2  TIP3W1033     -12.063  -4.735 -20.570  1.00  0.00      WT1  H
+ATOM   1569  OH2 TIP3W1039     -13.527   0.975   8.404  1.00  0.00      WT1  O
+ATOM   1570  H1  TIP3W1039     -13.288   0.141   7.927  1.00  0.00      WT1  H
+ATOM   1571  H2  TIP3W1039     -13.400   0.707   9.329  1.00  0.00      WT1  H
+ATOM   1572  OH2 TIP3W1040     -15.461  -6.399  -6.989  1.00  0.00      WT1  O
+ATOM   1573  H1  TIP3W1040     -15.281  -5.495  -7.200  1.00  0.00      WT1  H
+ATOM   1574  H2  TIP3W1040     -16.301  -6.518  -7.460  1.00  0.00      WT1  H
+ATOM   1575  OH2 TIP3W1042      -8.411 -19.029  18.251  1.00  0.00      WT1  O
+ATOM   1576  H1  TIP3W1042      -8.510 -18.848  17.292  1.00  0.00      WT1  H
+ATOM   1577  H2  TIP3W1042      -7.728 -18.417  18.551  1.00  0.00      WT1  H
+ATOM   1578  OH2 TIP3W1043     -19.802  -6.499  18.377  1.00  0.00      WT1  O
+ATOM   1579  H1  TIP3W1043     -20.059  -6.288  19.296  1.00  0.00      WT1  H
+ATOM   1580  H2  TIP3W1043     -18.856  -6.241  18.310  1.00  0.00      WT1  H
+ATOM   1581  OH2 TIP3W1053     -11.001  -9.286  -3.739  1.00  0.00      WT1  O
+ATOM   1582  H1  TIP3W1053     -10.173  -9.202  -3.212  1.00  0.00      WT1  H
+ATOM   1583  H2  TIP3W1053     -11.770  -9.141  -3.099  1.00  0.00      WT1  H
+ATOM   1584  OH2 TIP3W1055     -14.129  -1.396 -22.334  1.00  0.00      WT1  O
+ATOM   1585  H1  TIP3W1055     -14.342  -0.743 -21.680  1.00  0.00      WT1  H
+ATOM   1586  H2  TIP3W1055     -14.777  -2.102 -22.127  1.00  0.00      WT1  H
+ATOM   1587  OH2 TIP3W1057     -12.663   6.503  -0.681  1.00  0.00      WT1  O
+ATOM   1588  H1  TIP3W1057     -12.831   6.099   0.263  1.00  0.00      WT1  H
+ATOM   1589  H2  TIP3W1057     -13.439   6.310  -1.246  1.00  0.00      WT1  H
+ATOM   1590  OH2 TIP3W1058     -16.337  -4.672  -9.526  1.00  0.00      WT1  O
+ATOM   1591  H1  TIP3W1058     -16.123  -4.049 -10.196  1.00  0.00      WT1  H
+ATOM   1592  H2  TIP3W1058     -15.496  -5.164  -9.346  1.00  0.00      WT1  H
+ATOM   1593  OH2 TIP3W1059      -8.831  -6.613 -13.674  1.00  0.00      WT1  O
+ATOM   1594  H1  TIP3W1059      -9.760  -6.738 -13.427  1.00  0.00      WT1  H
+ATOM   1595  H2  TIP3W1059      -8.438  -6.656 -12.820  1.00  0.00      WT1  H
+ATOM   1596  OH2 TIP3W1060     -11.166 -12.376  11.136  1.00  0.00      WT1  O
+ATOM   1597  H1  TIP3W1060     -11.843 -11.672  11.301  1.00  0.00      WT1  H
+ATOM   1598  H2  TIP3W1060     -11.403 -13.072  11.753  1.00  0.00      WT1  H
+ATOM   1599  OH2 TIP3W1061     -19.190 -12.413  13.309  1.00  0.00      WT1  O
+ATOM   1600  H1  TIP3W1061     -19.232 -13.312  12.947  1.00  0.00      WT1  H
+ATOM   1601  H2  TIP3W1061     -19.061 -11.853  12.428  1.00  0.00      WT1  H
+ATOM   1602  OH2 TIP3W1062      -7.088  -6.096  14.522  1.00  0.00      WT1  O
+ATOM   1603  H1  TIP3W1062      -7.477  -5.261  14.489  1.00  0.00      WT1  H
+ATOM   1604  H2  TIP3W1062      -7.137  -6.432  13.640  1.00  0.00      WT1  H
+ATOM   1605  OH2 TIP3W1063      -8.960  -1.563  12.818  1.00  0.00      WT1  O
+ATOM   1606  H1  TIP3W1063      -9.625  -1.806  13.447  1.00  0.00      WT1  H
+ATOM   1607  H2  TIP3W1063      -8.177  -1.668  13.350  1.00  0.00      WT1  H
+ATOM   1608  OH2 TIP3W1065      -6.251   5.833  15.660  1.00  0.00      WT1  O
+ATOM   1609  H1  TIP3W1065      -6.393   5.000  16.181  1.00  0.00      WT1  H
+ATOM   1610  H2  TIP3W1065      -7.082   6.121  15.319  1.00  0.00      WT1  H
+ATOM   1611  OH2 TIP3W1066     -18.845   0.861   8.326  1.00  0.00      WT1  O
+ATOM   1612  H1  TIP3W1066     -17.889   0.700   8.196  1.00  0.00      WT1  H
+ATOM   1613  H2  TIP3W1066     -18.916   1.513   8.999  1.00  0.00      WT1  H
+ATOM   1614  OH2 TIP3W1072      -8.876  18.712 -11.076  1.00  0.00      WT1  O
+ATOM   1615  H1  TIP3W1072      -8.341  19.482 -10.863  1.00  0.00      WT1  H
+ATOM   1616  H2  TIP3W1072      -9.805  19.060 -10.887  1.00  0.00      WT1  H
+ATOM   1617  OH2 TIP3W1076     -20.066  -1.737 -16.937  1.00  0.00      WT1  O
+ATOM   1618  H1  TIP3W1076     -19.914  -2.656 -16.757  1.00  0.00      WT1  H
+ATOM   1619  H2  TIP3W1076     -20.170  -1.257 -16.049  1.00  0.00      WT1  H
+ATOM   1620  OH2 TIP3W1077     -21.507   9.631 -13.506  1.00  0.00      WT1  O
+ATOM   1621  H1  TIP3W1077     -22.207  10.311 -13.772  1.00  0.00      WT1  H
+ATOM   1622  H2  TIP3W1077     -22.108   8.894 -13.256  1.00  0.00      WT1  H
+ATOM   1623  OH2 TIP3W1078     -11.872  11.514  -0.846  1.00  0.00      WT1  O
+ATOM   1624  H1  TIP3W1078     -11.819  12.470  -0.491  1.00  0.00      WT1  H
+ATOM   1625  H2  TIP3W1078     -12.417  11.585  -1.603  1.00  0.00      WT1  H
+ATOM   1626  OH2 TIP3W1080     -16.606  -4.859   0.277  1.00  0.00      WT1  O
+ATOM   1627  H1  TIP3W1080     -16.309  -4.107  -0.162  1.00  0.00      WT1  H
+ATOM   1628  H2  TIP3W1080     -16.589  -4.663   1.181  1.00  0.00      WT1  H
+ATOM   1629  OH2 TIP3W1081     -14.895   2.518   3.942  1.00  0.00      WT1  O
+ATOM   1630  H1  TIP3W1081     -14.138   2.446   3.305  1.00  0.00      WT1  H
+ATOM   1631  H2  TIP3W1081     -14.396   2.596   4.793  1.00  0.00      WT1  H
+ATOM   1632  OH2 TIP3W1082      -2.762  -8.545  14.694  1.00  0.00      WT1  O
+ATOM   1633  H1  TIP3W1082      -2.188  -9.190  14.190  1.00  0.00      WT1  H
+ATOM   1634  H2  TIP3W1082      -2.063  -8.152  15.236  1.00  0.00      WT1  H
+ATOM   1635  OH2 TIP3W1083       8.251   6.962  19.282  1.00  0.00      WT1  O
+ATOM   1636  H1  TIP3W1083       7.539   7.462  18.851  1.00  0.00      WT1  H
+ATOM   1637  H2  TIP3W1083       8.245   7.373  20.133  1.00  0.00      WT1  H
+ATOM   1638  OH2 TIP3W1085     -14.605  -4.501  16.937  1.00  0.00      WT1  O
+ATOM   1639  H1  TIP3W1085     -14.634  -4.387  15.966  1.00  0.00      WT1  H
+ATOM   1640  H2  TIP3W1085     -15.242  -3.786  17.231  1.00  0.00      WT1  H
+ATOM   1641  OH2 TIP3W1087      -6.838 -15.460  21.767  1.00  0.00      WT1  O
+ATOM   1642  H1  TIP3W1087      -6.970 -14.743  21.110  1.00  0.00      WT1  H
+ATOM   1643  H2  TIP3W1087      -7.416 -15.105  22.493  1.00  0.00      WT1  H
+ATOM   1644  OH2 TIP3W1090      -9.856  -7.868  17.439  1.00  0.00      WT1  O
+ATOM   1645  H1  TIP3W1090      -9.880  -8.845  17.440  1.00  0.00      WT1  H
+ATOM   1646  H2  TIP3W1090      -8.921  -7.718  17.784  1.00  0.00      WT1  H
+ATOM   1647  OH2 TIP3W1096      -2.754  -2.615 -17.674  1.00  0.00      WT1  O
+ATOM   1648  H1  TIP3W1096      -2.313  -2.045 -17.001  1.00  0.00      WT1  H
+ATOM   1649  H2  TIP3W1096      -3.219  -3.224 -17.145  1.00  0.00      WT1  H
+ATOM   1650  OH2 TIP3W1097     -12.851   0.426  11.162  1.00  0.00      WT1  O
+ATOM   1651  H1  TIP3W1097     -11.919   0.554  11.220  1.00  0.00      WT1  H
+ATOM   1652  H2  TIP3W1097     -13.106  -0.113  11.980  1.00  0.00      WT1  H
+ATOM   1653  OH2 TIP3W1098     -19.327  -2.652 -12.716  1.00  0.00      WT1  O
+ATOM   1654  H1  TIP3W1098     -19.209  -2.093 -13.471  1.00  0.00      WT1  H
+ATOM   1655  H2  TIP3W1098     -20.088  -3.183 -13.051  1.00  0.00      WT1  H
+ATOM   1656  OH2 TIP3W1099      -9.737   2.968   3.459  1.00  0.00      WT1  O
+ATOM   1657  H1  TIP3W1099      -9.010   2.460   3.156  1.00  0.00      WT1  H
+ATOM   1658  H2  TIP3W1099     -10.343   2.301   3.810  1.00  0.00      WT1  H
+ATOM   1659  OH2 TIP3W1100     -15.848  -8.695   2.984  1.00  0.00      WT1  O
+ATOM   1660  H1  TIP3W1100     -15.503  -8.187   2.247  1.00  0.00      WT1  H
+ATOM   1661  H2  TIP3W1100     -16.679  -9.026   2.649  1.00  0.00      WT1  H
+ATOM   1662  OH2 TIP3W1101     -10.757   5.191  -1.885  1.00  0.00      WT1  O
+ATOM   1663  H1  TIP3W1101     -11.389   5.222  -1.120  1.00  0.00      WT1  H
+ATOM   1664  H2  TIP3W1101     -10.972   5.992  -2.354  1.00  0.00      WT1  H
+ATOM   1665  OH2 TIP3W1102     -14.892  -7.633  20.671  1.00  0.00      WT1  O
+ATOM   1666  H1  TIP3W1102     -15.724  -7.996  20.944  1.00  0.00      WT1  H
+ATOM   1667  H2  TIP3W1102     -15.033  -6.725  20.818  1.00  0.00      WT1  H
+ATOM   1668  OH2 TIP3W1103     -12.994  -1.752  16.223  1.00  0.00      WT1  O
+ATOM   1669  H1  TIP3W1103     -12.244  -1.755  16.830  1.00  0.00      WT1  H
+ATOM   1670  H2  TIP3W1103     -13.415  -2.557  16.477  1.00  0.00      WT1  H
+ATOM   1671  OH2 TIP3W1104     -21.208  -0.689   7.933  1.00  0.00      WT1  O
+ATOM   1672  H1  TIP3W1104     -20.436  -0.235   8.360  1.00  0.00      WT1  H
+ATOM   1673  H2  TIP3W1104     -21.529  -1.346   8.580  1.00  0.00      WT1  H
+ATOM   1674  OH2 TIP3W1105     -12.706   6.759  11.980  1.00  0.00      WT1  O
+ATOM   1675  H1  TIP3W1105     -13.306   6.439  12.697  1.00  0.00      WT1  H
+ATOM   1676  H2  TIP3W1105     -11.852   6.690  12.383  1.00  0.00      WT1  H
+ATOM   1677  OH2 TIP3W1107     -15.703  -5.580  11.938  1.00  0.00      WT1  O
+ATOM   1678  H1  TIP3W1107     -15.921  -5.906  11.004  1.00  0.00      WT1  H
+ATOM   1679  H2  TIP3W1107     -16.576  -5.687  12.395  1.00  0.00      WT1  H
+ATOM   1680  OH2 TIP3W1112     -15.883  -5.814 -18.346  1.00  0.00      WT1  O
+ATOM   1681  H1  TIP3W1112     -15.179  -5.200 -18.433  1.00  0.00      WT1  H
+ATOM   1682  H2  TIP3W1112     -15.870  -6.339 -19.181  1.00  0.00      WT1  H
+ATOM   1683  OH2 TIP3W1113       2.761  10.981 -10.224  1.00  0.00      WT1  O
+ATOM   1684  H1  TIP3W1113       3.162  10.075 -10.243  1.00  0.00      WT1  H
+ATOM   1685  H2  TIP3W1113       1.853  10.723 -10.305  1.00  0.00      WT1  H
+ATOM   1686  OH2 TIP3W1115      -1.215 -14.522 -17.319  1.00  0.00      WT1  O
+ATOM   1687  H1  TIP3W1115      -1.855 -15.217 -16.993  1.00  0.00      WT1  H
+ATOM   1688  H2  TIP3W1115      -0.429 -14.636 -16.815  1.00  0.00      WT1  H
+ATOM   1689  OH2 TIP3W1116      -5.190   7.913   4.724  1.00  0.00      WT1  O
+ATOM   1690  H1  TIP3W1116      -5.158   8.608   5.360  1.00  0.00      WT1  H
+ATOM   1691  H2  TIP3W1116      -4.303   7.625   4.712  1.00  0.00      WT1  H
+ATOM   1692  OH2 TIP3W1117      -1.534 -17.917 -18.902  1.00  0.00      WT1  O
+ATOM   1693  H1  TIP3W1117      -1.922 -18.382 -18.185  1.00  0.00      WT1  H
+ATOM   1694  H2  TIP3W1117      -0.795 -17.401 -18.447  1.00  0.00      WT1  H
+ATOM   1695  OH2 TIP3W1118     -11.521  -3.591   1.334  1.00  0.00      WT1  O
+ATOM   1696  H1  TIP3W1118     -12.273  -3.882   1.807  1.00  0.00      WT1  H
+ATOM   1697  H2  TIP3W1118     -10.866  -4.328   1.409  1.00  0.00      WT1  H
+ATOM   1698  OH2 TIP3W1120     -14.479  -3.050   1.985  1.00  0.00      WT1  O
+ATOM   1699  H1  TIP3W1120     -15.005  -2.678   2.701  1.00  0.00      WT1  H
+ATOM   1700  H2  TIP3W1120     -14.158  -3.993   2.352  1.00  0.00      WT1  H
+ATOM   1701  OH2 TIP3W1121     -11.512   4.815   4.073  1.00  0.00      WT1  O
+ATOM   1702  H1  TIP3W1121     -11.355   5.142   5.027  1.00  0.00      WT1  H
+ATOM   1703  H2  TIP3W1121     -10.833   4.044   3.878  1.00  0.00      WT1  H
+ATOM   1704  OH2 TIP3W1123     -12.540   1.988  16.267  1.00  0.00      WT1  O
+ATOM   1705  H1  TIP3W1123     -13.231   2.425  16.804  1.00  0.00      WT1  H
+ATOM   1706  H2  TIP3W1123     -12.274   1.275  16.871  1.00  0.00      WT1  H
+ATOM   1707  OH2 TIP3W1125     -20.031  12.833  16.454  1.00  0.00      WT1  O
+ATOM   1708  H1  TIP3W1125     -19.709  13.340  17.259  1.00  0.00      WT1  H
+ATOM   1709  H2  TIP3W1125     -20.946  12.489  16.709  1.00  0.00      WT1  H
+ATOM   1710  OH2 TIP3W1128      -0.299   7.612  14.279  1.00  0.00      WT1  O
+ATOM   1711  H1  TIP3W1128       0.197   8.414  14.360  1.00  0.00      WT1  H
+ATOM   1712  H2  TIP3W1128      -0.509   7.420  15.163  1.00  0.00      WT1  H
+ATOM   1713  OH2 TIP3W1134      -1.628  10.308 -19.597  1.00  0.00      WT1  O
+ATOM   1714  H1  TIP3W1134      -1.425  11.264 -19.843  1.00  0.00      WT1  H
+ATOM   1715  H2  TIP3W1134      -2.602  10.352 -19.666  1.00  0.00      WT1  H
+ATOM   1716  OH2 TIP3W1135     -12.327  16.796 -11.617  1.00  0.00      WT1  O
+ATOM   1717  H1  TIP3W1135     -11.976  17.382 -12.343  1.00  0.00      WT1  H
+ATOM   1718  H2  TIP3W1135     -11.565  16.186 -11.482  1.00  0.00      WT1  H
+ATOM   1719  OH2 TIP3W1137      22.306  -2.653  -9.507  1.00  0.00      WT1  O
+ATOM   1720  H1  TIP3W1137      21.939  -1.896  -8.981  1.00  0.00      WT1  H
+ATOM   1721  H2  TIP3W1137      22.405  -3.438  -8.882  1.00  0.00      WT1  H
+ATOM   1722  OH2 TIP3W1139     -14.768  14.936  -8.759  1.00  0.00      WT1  O
+ATOM   1723  H1  TIP3W1139     -15.324  15.692  -8.681  1.00  0.00      WT1  H
+ATOM   1724  H2  TIP3W1139     -14.138  15.090  -8.013  1.00  0.00      WT1  H
+ATOM   1725  OH2 TIP3W1140     -12.408   9.931 -10.563  1.00  0.00      WT1  O
+ATOM   1726  H1  TIP3W1140     -12.971   9.644  -9.810  1.00  0.00      WT1  H
+ATOM   1727  H2  TIP3W1140     -12.936   9.545 -11.317  1.00  0.00      WT1  H
+ATOM   1728  OH2 TIP3W1143     -15.322   8.285   6.724  1.00  0.00      WT1  O
+ATOM   1729  H1  TIP3W1143     -14.428   7.995   6.438  1.00  0.00      WT1  H
+ATOM   1730  H2  TIP3W1143     -15.714   8.721   5.962  1.00  0.00      WT1  H
+ATOM   1731  OH2 TIP3W1144     -12.308  12.023   9.858  1.00  0.00      WT1  O
+ATOM   1732  H1  TIP3W1144     -11.812  11.190   9.602  1.00  0.00      WT1  H
+ATOM   1733  H2  TIP3W1144     -13.185  11.943   9.326  1.00  0.00      WT1  H
+ATOM   1734  OH2 TIP3W1145       0.057  -2.456   9.371  1.00  0.00      WT1  O
+ATOM   1735  H1  TIP3W1145      -0.787  -2.914   9.320  1.00  0.00      WT1  H
+ATOM   1736  H2  TIP3W1145       0.639  -3.241   9.634  1.00  0.00      WT1  H
+ATOM   1737  OH2 TIP3W1147      -8.442  -4.695  12.123  1.00  0.00      WT1  O
+ATOM   1738  H1  TIP3W1147      -9.073  -4.764  12.868  1.00  0.00      WT1  H
+ATOM   1739  H2  TIP3W1147      -8.647  -5.396  11.533  1.00  0.00      WT1  H
+ATOM   1740  OH2 TIP3W1148     -15.496  -9.794  14.420  1.00  0.00      WT1  O
+ATOM   1741  H1  TIP3W1148     -16.480  -9.972  14.438  1.00  0.00      WT1  H
+ATOM   1742  H2  TIP3W1148     -15.186 -10.416  15.113  1.00  0.00      WT1  H
+ATOM   1743  OH2 TIP3W1150      -1.698   9.835  17.348  1.00  0.00      WT1  O
+ATOM   1744  H1  TIP3W1150      -1.071  10.205  16.650  1.00  0.00      WT1  H
+ATOM   1745  H2  TIP3W1150      -1.054   9.411  17.965  1.00  0.00      WT1  H
+ATOM   1746  OH2 TIP3W1155     -14.763  18.023 -20.869  1.00  0.00      WT1  O
+ATOM   1747  H1  TIP3W1155     -14.823  18.000 -19.891  1.00  0.00      WT1  H
+ATOM   1748  H2  TIP3W1155     -14.937  18.946 -21.079  1.00  0.00      WT1  H
+ATOM   1749  OH2 TIP3W1157     -14.338  22.057  -6.675  1.00  0.00      WT1  O
+ATOM   1750  H1  TIP3W1157     -15.158  21.982  -7.300  1.00  0.00      WT1  H
+ATOM   1751  H2  TIP3W1157     -14.484  22.961  -6.333  1.00  0.00      WT1  H
+ATOM   1752  OH2 TIP3W1158     -15.475   4.644  -6.714  1.00  0.00      WT1  O
+ATOM   1753  H1  TIP3W1158     -16.327   4.326  -6.443  1.00  0.00      WT1  H
+ATOM   1754  H2  TIP3W1158     -15.389   5.553  -6.426  1.00  0.00      WT1  H
+ATOM   1755  OH2 TIP3W1160      -9.567  16.694  -9.241  1.00  0.00      WT1  O
+ATOM   1756  H1  TIP3W1160      -9.051  17.152  -9.901  1.00  0.00      WT1  H
+ATOM   1757  H2  TIP3W1160      -9.155  16.773  -8.361  1.00  0.00      WT1  H
+ATOM   1758  OH2 TIP3W1161     -12.248  28.321   5.066  1.00  0.00      WT1  O
+ATOM   1759  H1  TIP3W1161     -12.713  29.119   4.828  1.00  0.00      WT1  H
+ATOM   1760  H2  TIP3W1161     -12.841  28.053   5.791  1.00  0.00      WT1  H
+ATOM   1761  OH2 TIP3W1162      -3.064  18.027 -13.589  1.00  0.00      WT1  O
+ATOM   1762  H1  TIP3W1162      -2.319  18.578 -13.922  1.00  0.00      WT1  H
+ATOM   1763  H2  TIP3W1162      -3.087  18.189 -12.621  1.00  0.00      WT1  H
+ATOM   1764  OH2 TIP3W1163     -19.259  15.017  -4.082  1.00  0.00      WT1  O
+ATOM   1765  H1  TIP3W1163     -19.569  15.860  -3.759  1.00  0.00      WT1  H
+ATOM   1766  H2  TIP3W1163     -18.341  14.978  -3.908  1.00  0.00      WT1  H
+ATOM   1767  OH2 TIP3W1164      -6.806 -11.333  11.712  1.00  0.00      WT1  O
+ATOM   1768  H1  TIP3W1164      -6.907 -11.545  12.603  1.00  0.00      WT1  H
+ATOM   1769  H2  TIP3W1164      -5.836 -11.098  11.597  1.00  0.00      WT1  H
+ATOM   1770  OH2 TIP3W1166      -4.147  16.241  13.149  1.00  0.00      WT1  O
+ATOM   1771  H1  TIP3W1166      -4.368  15.319  13.146  1.00  0.00      WT1  H
+ATOM   1772  H2  TIP3W1166      -4.353  16.597  14.073  1.00  0.00      WT1  H
+ATOM   1773  OH2 TIP3W1167     -17.326   5.526  17.742  1.00  0.00      WT1  O
+ATOM   1774  H1  TIP3W1167     -16.809   6.280  17.473  1.00  0.00      WT1  H
+ATOM   1775  H2  TIP3W1167     -16.988   4.807  17.202  1.00  0.00      WT1  H
+ATOM   1776  OH2 TIP3W1168     -18.051   2.296  21.552  1.00  0.00      WT1  O
+ATOM   1777  H1  TIP3W1168     -17.576   1.954  20.774  1.00  0.00      WT1  H
+ATOM   1778  H2  TIP3W1168     -18.863   2.674  21.155  1.00  0.00      WT1  H
+ATOM   1779  OH2 TIP3W1177       2.384  14.038 -11.038  1.00  0.00      WT1  O
+ATOM   1780  H1  TIP3W1177       2.124  14.387 -10.230  1.00  0.00      WT1  H
+ATOM   1781  H2  TIP3W1177       2.232  13.044 -10.931  1.00  0.00      WT1  H
+ATOM   1782  OH2 TIP3W1178     -14.353   6.365 -19.858  1.00  0.00      WT1  O
+ATOM   1783  H1  TIP3W1178     -13.787   5.868 -19.307  1.00  0.00      WT1  H
+ATOM   1784  H2  TIP3W1178     -14.668   7.064 -19.238  1.00  0.00      WT1  H
+ATOM   1785  OH2 TIP3W1179     -13.698   9.795 -14.832  1.00  0.00      WT1  O
+ATOM   1786  H1  TIP3W1179     -13.691  10.258 -15.740  1.00  0.00      WT1  H
+ATOM   1787  H2  TIP3W1179     -13.030  10.344 -14.395  1.00  0.00      WT1  H
+ATOM   1788  OH2 TIP3W1180     -14.454  13.142 -13.506  1.00  0.00      WT1  O
+ATOM   1789  H1  TIP3W1180     -15.307  13.318 -13.949  1.00  0.00      WT1  H
+ATOM   1790  H2  TIP3W1180     -14.383  13.873 -12.861  1.00  0.00      WT1  H
+ATOM   1791  OH2 TIP3W1181     -13.548  12.014  -6.948  1.00  0.00      WT1  O
+ATOM   1792  H1  TIP3W1181     -12.736  12.483  -6.937  1.00  0.00      WT1  H
+ATOM   1793  H2  TIP3W1181     -13.168  11.207  -7.298  1.00  0.00      WT1  H
+ATOM   1794  OH2 TIP3W1182     -18.252   6.671   5.772  1.00  0.00      WT1  O
+ATOM   1795  H1  TIP3W1182     -17.481   6.757   5.273  1.00  0.00      WT1  H
+ATOM   1796  H2  TIP3W1182     -18.666   5.894   5.386  1.00  0.00      WT1  H
+ATOM   1797  OH2 TIP3W1183     -16.435   3.717 -12.037  1.00  0.00      WT1  O
+ATOM   1798  H1  TIP3W1183     -16.334   4.144 -11.161  1.00  0.00      WT1  H
+ATOM   1799  H2  TIP3W1183     -15.949   4.289 -12.683  1.00  0.00      WT1  H
+ATOM   1800  OH2 TIP3W1184     -15.713  22.959  16.553  1.00  0.00      WT1  O
+ATOM   1801  H1  TIP3W1184     -15.024  22.320  16.238  1.00  0.00      WT1  H
+ATOM   1802  H2  TIP3W1184     -15.380  23.798  16.396  1.00  0.00      WT1  H
+ATOM   1803  OH2 TIP3W1186     -16.642  -2.402  14.361  1.00  0.00      WT1  O
+ATOM   1804  H1  TIP3W1186     -17.151  -2.686  15.118  1.00  0.00      WT1  H
+ATOM   1805  H2  TIP3W1186     -16.087  -3.144  14.128  1.00  0.00      WT1  H
+ATOM   1806  OH2 TIP3W1187      -0.303   6.905  17.034  1.00  0.00      WT1  O
+ATOM   1807  H1  TIP3W1187      -0.045   6.022  17.352  1.00  0.00      WT1  H
+ATOM   1808  H2  TIP3W1187      -0.835   7.305  17.746  1.00  0.00      WT1  H
+ATOM   1809  OH2 TIP3W1188     -13.083   7.307   5.463  1.00  0.00      WT1  O
+ATOM   1810  H1  TIP3W1188     -12.596   7.144   4.587  1.00  0.00      WT1  H
+ATOM   1811  H2  TIP3W1188     -12.384   7.584   6.140  1.00  0.00      WT1  H
+ATOM   1812  OH2 TIP3W1194     -17.660   6.284  14.389  1.00  0.00      WT1  O
+ATOM   1813  H1  TIP3W1194     -18.112   7.110  14.694  1.00  0.00      WT1  H
+ATOM   1814  H2  TIP3W1194     -18.375   5.733  14.015  1.00  0.00      WT1  H
+ATOM   1815  OH2 TIP3W1197     -10.693   1.099 -12.753  1.00  0.00      WT1  O
+ATOM   1816  H1  TIP3W1197     -11.487   1.220 -12.284  1.00  0.00      WT1  H
+ATOM   1817  H2  TIP3W1197     -10.234   1.962 -12.743  1.00  0.00      WT1  H
+ATOM   1818  OH2 TIP3W1200     -15.950   6.101 -13.887  1.00  0.00      WT1  O
+ATOM   1819  H1  TIP3W1200     -16.620   5.776 -14.371  1.00  0.00      WT1  H
+ATOM   1820  H2  TIP3W1200     -16.248   6.946 -13.439  1.00  0.00      WT1  H
+ATOM   1821  OH2 TIP3W1201     -17.245  -2.449 -11.011  1.00  0.00      WT1  O
+ATOM   1822  H1  TIP3W1201     -18.075  -2.601 -11.461  1.00  0.00      WT1  H
+ATOM   1823  H2  TIP3W1201     -16.829  -1.767 -11.578  1.00  0.00      WT1  H
+ATOM   1824  OH2 TIP3W1204     -17.678   8.771   1.455  1.00  0.00      WT1  O
+ATOM   1825  H1  TIP3W1204     -17.254   7.928   1.715  1.00  0.00      WT1  H
+ATOM   1826  H2  TIP3W1204     -18.356   8.522   0.788  1.00  0.00      WT1  H
+ATOM   1827  OH2 TIP3W1206     -16.754  12.109   0.644  1.00  0.00      WT1  O
+ATOM   1828  H1  TIP3W1206     -16.305  11.314   0.440  1.00  0.00      WT1  H
+ATOM   1829  H2  TIP3W1206     -17.588  11.828   0.975  1.00  0.00      WT1  H
+ATOM   1830  OH2 TIP3W1207     -21.563  22.803   3.577  1.00  0.00      WT1  O
+ATOM   1831  H1  TIP3W1207     -21.554  23.531   2.998  1.00  0.00      WT1  H
+ATOM   1832  H2  TIP3W1207     -20.821  22.239   3.308  1.00  0.00      WT1  H
+ATOM   1833  OH2 TIP3W1211     -14.948   9.095   9.944  1.00  0.00      WT1  O
+ATOM   1834  H1  TIP3W1211     -14.626   8.269   9.533  1.00  0.00      WT1  H
+ATOM   1835  H2  TIP3W1211     -15.085   8.857  10.844  1.00  0.00      WT1  H
+ATOM   1836  OH2 TIP3W1212     -10.614  17.288   8.068  1.00  0.00      WT1  O
+ATOM   1837  H1  TIP3W1212     -10.704  16.317   8.083  1.00  0.00      WT1  H
+ATOM   1838  H2  TIP3W1212     -10.017  17.533   7.362  1.00  0.00      WT1  H
+ATOM   1839  OH2 TIP3W1214     -11.330  12.538  17.289  1.00  0.00      WT1  O
+ATOM   1840  H1  TIP3W1214     -12.065  12.383  16.698  1.00  0.00      WT1  H
+ATOM   1841  H2  TIP3W1214     -11.186  11.679  17.705  1.00  0.00      WT1  H
+ATOM   1842  OH2 TIP3W1215     -10.136   9.936  18.213  1.00  0.00      WT1  O
+ATOM   1843  H1  TIP3W1215      -9.533   9.392  17.653  1.00  0.00      WT1  H
+ATOM   1844  H2  TIP3W1215      -9.603  10.142  18.959  1.00  0.00      WT1  H
+ATOM   1845  OH2 TIP3W1217     -18.210  11.687  11.912  1.00  0.00      WT1  O
+ATOM   1846  H1  TIP3W1217     -17.962  10.976  12.486  1.00  0.00      WT1  H
+ATOM   1847  H2  TIP3W1217     -18.872  12.122  12.470  1.00  0.00      WT1  H
+ATOM   1848  OH2 TIP3W1219     -13.570  24.378 -12.348  1.00  0.00      WT1  O
+ATOM   1849  H1  TIP3W1219     -14.292  24.392 -11.673  1.00  0.00      WT1  H
+ATOM   1850  H2  TIP3W1219     -12.946  25.048 -12.034  1.00  0.00      WT1  H
+ATOM   1851  OH2 TIP3W1220      -7.304  21.284 -21.235  1.00  0.00      WT1  O
+ATOM   1852  H1  TIP3W1220      -7.264  20.926 -22.173  1.00  0.00      WT1  H
+ATOM   1853  H2  TIP3W1220      -7.817  20.670 -20.765  1.00  0.00      WT1  H
+ATOM   1854  OH2 TIP3W1222     -11.130  13.459  -6.899  1.00  0.00      WT1  O
+ATOM   1855  H1  TIP3W1222     -11.284  14.437  -6.927  1.00  0.00      WT1  H
+ATOM   1856  H2  TIP3W1222     -10.323  13.383  -6.371  1.00  0.00      WT1  H
+ATOM   1857  OH2 TIP3W1223      -6.865  11.604 -19.009  1.00  0.00      WT1  O
+ATOM   1858  H1  TIP3W1223      -6.274  12.302 -18.639  1.00  0.00      WT1  H
+ATOM   1859  H2  TIP3W1223      -7.036  12.012 -19.860  1.00  0.00      WT1  H
+ATOM   1860  OH2 TIP3W1224      -4.854  13.369  -9.951  1.00  0.00      WT1  O
+ATOM   1861  H1  TIP3W1224      -4.026  13.348 -10.449  1.00  0.00      WT1  H
+ATOM   1862  H2  TIP3W1224      -5.561  13.507 -10.556  1.00  0.00      WT1  H
+ATOM   1863  OH2 TIP3W1225     -14.098  27.867  -4.426  1.00  0.00      WT1  O
+ATOM   1864  H1  TIP3W1225     -14.301  27.247  -5.088  1.00  0.00      WT1  H
+ATOM   1865  H2  TIP3W1225     -14.330  27.412  -3.533  1.00  0.00      WT1  H
+ATOM   1866  OH2 TIP3W1226     -12.022  26.375  -9.269  1.00  0.00      WT1  O
+ATOM   1867  H1  TIP3W1226     -11.882  25.667  -8.656  1.00  0.00      WT1  H
+ATOM   1868  H2  TIP3W1226     -11.770  25.950 -10.114  1.00  0.00      WT1  H
+ATOM   1869  OH2 TIP3W1229      -4.115  22.013   9.844  1.00  0.00      WT1  O
+ATOM   1870  H1  TIP3W1229      -3.884  22.523   9.059  1.00  0.00      WT1  H
+ATOM   1871  H2  TIP3W1229      -4.770  22.621  10.241  1.00  0.00      WT1  H
+ATOM   1872  OH2 TIP3W1230     -14.914  16.652  16.703  1.00  0.00      WT1  O
+ATOM   1873  H1  TIP3W1230     -15.812  16.326  16.553  1.00  0.00      WT1  H
+ATOM   1874  H2  TIP3W1230     -14.909  17.093  17.576  1.00  0.00      WT1  H
+ATOM   1875  OH2 TIP3W1234     -10.165   5.651  20.848  1.00  0.00      WT1  O
+ATOM   1876  H1  TIP3W1234     -10.598   4.940  20.312  1.00  0.00      WT1  H
+ATOM   1877  H2  TIP3W1234     -10.743   5.541  21.684  1.00  0.00      WT1  H
+ATOM   1878  OH2 TIP3W1240     -19.134  30.642 -10.832  1.00  0.00      WT1  O
+ATOM   1879  H1  TIP3W1240     -19.485  30.326 -11.652  1.00  0.00      WT1  H
+ATOM   1880  H2  TIP3W1240     -19.869  31.139 -10.447  1.00  0.00      WT1  H
+ATOM   1881  OH2 TIP3W1242      -6.348  17.945 -19.513  1.00  0.00      WT1  O
+ATOM   1882  H1  TIP3W1242      -7.066  18.373 -19.988  1.00  0.00      WT1  H
+ATOM   1883  H2  TIP3W1242      -6.153  18.585 -18.808  1.00  0.00      WT1  H
+ATOM   1884  OH2 TIP3W1244      -7.188  28.012  -1.321  1.00  0.00      WT1  O
+ATOM   1885  H1  TIP3W1244      -7.854  27.305  -1.140  1.00  0.00      WT1  H
+ATOM   1886  H2  TIP3W1244      -6.367  27.700  -0.890  1.00  0.00      WT1  H
+ATOM   1887  OH2 TIP3W1247     -16.345  30.774  -4.240  1.00  0.00      WT1  O
+ATOM   1888  H1  TIP3W1247     -15.684  31.487  -4.415  1.00  0.00      WT1  H
+ATOM   1889  H2  TIP3W1247     -17.264  31.219  -4.281  1.00  0.00      WT1  H
+ATOM   1890  OH2 TIP3W1248     -16.652  14.955  -0.295  1.00  0.00      WT1  O
+ATOM   1891  H1  TIP3W1248     -17.314  15.311   0.188  1.00  0.00      WT1  H
+ATOM   1892  H2  TIP3W1248     -16.583  14.003  -0.065  1.00  0.00      WT1  H
+ATOM   1893  OH2 TIP3W1249     -17.041  19.830  11.509  1.00  0.00      WT1  O
+ATOM   1894  H1  TIP3W1249     -16.675  19.547  12.381  1.00  0.00      WT1  H
+ATOM   1895  H2  TIP3W1249     -16.590  19.130  10.993  1.00  0.00      WT1  H
+ATOM   1896  OH2 TIP3W1251      -5.973  25.405  20.901  1.00  0.00      WT1  O
+ATOM   1897  H1  TIP3W1251      -6.942  25.378  20.983  1.00  0.00      WT1  H
+ATOM   1898  H2  TIP3W1251      -5.807  25.747  19.994  1.00  0.00      WT1  H
+ATOM   1899  OH2 TIP3W1256     -15.927  31.637  14.563  1.00  0.00      WT1  O
+ATOM   1900  H1  TIP3W1256     -16.675  31.103  14.177  1.00  0.00      WT1  H
+ATOM   1901  H2  TIP3W1256     -15.261  31.516  13.888  1.00  0.00      WT1  H
+ATOM   1902  OH2 TIP3W1258     -20.510  28.468 -20.046  1.00  0.00      WT1  O
+ATOM   1903  H1  TIP3W1258     -21.465  28.590 -20.348  1.00  0.00      WT1  H
+ATOM   1904  H2  TIP3W1258     -19.974  28.223 -20.870  1.00  0.00      WT1  H
+ATOM   1905  OH2 TIP3W1263      -4.842  15.739 -11.739  1.00  0.00      WT1  O
+ATOM   1906  H1  TIP3W1263      -5.497  16.443 -11.711  1.00  0.00      WT1  H
+ATOM   1907  H2  TIP3W1263      -4.346  15.768 -10.881  1.00  0.00      WT1  H
+ATOM   1908  OH2 TIP3W1265     -15.933  21.156 -14.653  1.00  0.00      WT1  O
+ATOM   1909  H1  TIP3W1265     -16.345  21.016 -13.794  1.00  0.00      WT1  H
+ATOM   1910  H2  TIP3W1265     -15.089  21.632 -14.436  1.00  0.00      WT1  H
+ATOM   1911  OH2 TIP3W1266     -14.987  24.790  -5.316  1.00  0.00      WT1  O
+ATOM   1912  H1  TIP3W1266     -15.752  24.864  -4.753  1.00  0.00      WT1  H
+ATOM   1913  H2  TIP3W1266     -15.145  25.371  -6.026  1.00  0.00      WT1  H
+ATOM   1914  OH2 TIP3W1267     -11.158  14.460 -18.464  1.00  0.00      WT1  O
+ATOM   1915  H1  TIP3W1267     -10.697  14.276 -17.631  1.00  0.00      WT1  H
+ATOM   1916  H2  TIP3W1267     -10.522  14.231 -19.136  1.00  0.00      WT1  H
+ATOM   1917  OH2 TIP3W1269     -18.935  27.351  -0.777  1.00  0.00      WT1  O
+ATOM   1918  H1  TIP3W1269     -18.867  28.247  -1.070  1.00  0.00      WT1  H
+ATOM   1919  H2  TIP3W1269     -19.226  26.840  -1.571  1.00  0.00      WT1  H
+ATOM   1920  OH2 TIP3W1270     -15.230  24.369   6.592  1.00  0.00      WT1  O
+ATOM   1921  H1  TIP3W1270     -14.968  25.135   6.115  1.00  0.00      WT1  H
+ATOM   1922  H2  TIP3W1270     -15.680  23.783   6.021  1.00  0.00      WT1  H
+ATOM   1923  OH2 TIP3W1272     -13.798 -29.113   1.433  1.00  0.00      WT1  O
+ATOM   1924  H1  TIP3W1272     -14.712 -28.837   1.556  1.00  0.00      WT1  H
+ATOM   1925  H2  TIP3W1272     -13.415 -28.498   0.825  1.00  0.00      WT1  H
+ATOM   1926  OH2 TIP3W1274     -15.147 -31.347  11.566  1.00  0.00      WT1  O
+ATOM   1927  H1  TIP3W1274     -14.729 -30.491  11.320  1.00  0.00      WT1  H
+ATOM   1928  H2  TIP3W1274     -15.138 -31.861  10.782  1.00  0.00      WT1  H
+ATOM   1929  OH2 TIP3W1278     -19.494  15.893  19.403  1.00  0.00      WT1  O
+ATOM   1930  H1  TIP3W1278     -19.007  16.320  20.128  1.00  0.00      WT1  H
+ATOM   1931  H2  TIP3W1278     -20.323  16.361  19.256  1.00  0.00      WT1  H
+ATOM   1932  OH2 TIP3W1281     -19.385  21.222 -14.851  1.00  0.00      WT1  O
+ATOM   1933  H1  TIP3W1281     -19.580  21.886 -14.228  1.00  0.00      WT1  H
+ATOM   1934  H2  TIP3W1281     -19.425  21.675 -15.700  1.00  0.00      WT1  H
+ATOM   1935  OH2 TIP3W1284     -11.389  22.689 -21.203  1.00  0.00      WT1  O
+ATOM   1936  H1  TIP3W1284     -11.841  23.215 -20.580  1.00  0.00      WT1  H
+ATOM   1937  H2  TIP3W1284     -10.673  23.290 -21.504  1.00  0.00      WT1  H
+ATOM   1938  OH2 TIP3W1285     -18.062  24.295 -18.175  1.00  0.00      WT1  O
+ATOM   1939  H1  TIP3W1285     -18.085  24.259 -19.165  1.00  0.00      WT1  H
+ATOM   1940  H2  TIP3W1285     -17.998  25.271 -18.036  1.00  0.00      WT1  H
+ATOM   1941  OH2 TIP3W1287     -17.143  17.117   7.286  1.00  0.00      WT1  O
+ATOM   1942  H1  TIP3W1287     -17.289  16.858   6.368  1.00  0.00      WT1  H
+ATOM   1943  H2  TIP3W1287     -17.873  16.834   7.732  1.00  0.00      WT1  H
+ATOM   1944  OH2 TIP3W1289      -1.432  24.317   5.129  1.00  0.00      WT1  O
+ATOM   1945  H1  TIP3W1289      -0.563  23.952   5.279  1.00  0.00      WT1  H
+ATOM   1946  H2  TIP3W1289      -1.670  23.893   4.298  1.00  0.00      WT1  H
+ATOM   1947  OH2 TIP3W1290     -10.024  29.346   1.027  1.00  0.00      WT1  O
+ATOM   1948  H1  TIP3W1290     -10.758  29.952   1.082  1.00  0.00      WT1  H
+ATOM   1949  H2  TIP3W1290      -9.622  29.652   0.184  1.00  0.00      WT1  H
+ATOM   1950  OH2 TIP3W1291     -15.053  27.850   1.537  1.00  0.00      WT1  O
+ATOM   1951  H1  TIP3W1291     -14.622  27.009   1.598  1.00  0.00      WT1  H
+ATOM   1952  H2  TIP3W1291     -15.894  27.567   1.877  1.00  0.00      WT1  H
+ATOM   1953  OH2 TIP3W1293      -1.638  25.587   7.849  1.00  0.00      WT1  O
+ATOM   1954  H1  TIP3W1293      -1.298  26.327   7.398  1.00  0.00      WT1  H
+ATOM   1955  H2  TIP3W1293      -1.046  24.927   7.612  1.00  0.00      WT1  H
+ATOM   1956  OH2 TIP3W1295     -17.680  16.884  16.187  1.00  0.00      WT1  O
+ATOM   1957  H1  TIP3W1295     -17.191  17.687  16.084  1.00  0.00      WT1  H
+ATOM   1958  H2  TIP3W1295     -17.506  16.415  15.414  1.00  0.00      WT1  H
+ATOM   1959  OH2 TIP3W1297     -13.640 -22.136  20.499  1.00  0.00      WT1  O
+ATOM   1960  H1  TIP3W1297     -14.479 -22.522  20.844  1.00  0.00      WT1  H
+ATOM   1961  H2  TIP3W1297     -13.158 -22.907  20.235  1.00  0.00      WT1  H
+ATOM   1962  OH2 TIP3W1298     -21.734 -28.230  14.559  1.00  0.00      WT1  O
+ATOM   1963  H1  TIP3W1298     -20.862 -28.629  14.799  1.00  0.00      WT1  H
+ATOM   1964  H2  TIP3W1298     -22.354 -28.962  14.691  1.00  0.00      WT1  H
+ATOM   1965  OH2 TIP3W1301     -19.266 -30.968 -19.501  1.00  0.00      WT1  O
+ATOM   1966  H1  TIP3W1301     -19.568 -31.144 -20.399  1.00  0.00      WT1  H
+ATOM   1967  H2  TIP3W1301     -18.368 -30.670 -19.661  1.00  0.00      WT1  H
+ATOM   1968  OH2 TIP3W1303     -20.523  30.429 -15.420  1.00  0.00      WT1  O
+ATOM   1969  H1  TIP3W1303     -19.789  30.054 -14.913  1.00  0.00      WT1  H
+ATOM   1970  H2  TIP3W1303     -20.060  30.818 -16.164  1.00  0.00      WT1  H
+ATOM   1971  OH2 TIP3W1306     -12.886  30.367  -5.365  1.00  0.00      WT1  O
+ATOM   1972  H1  TIP3W1306     -13.290  29.522  -5.234  1.00  0.00      WT1  H
+ATOM   1973  H2  TIP3W1306     -13.229  30.920  -4.606  1.00  0.00      WT1  H
+ATOM   1974  OH2 TIP3W1307      -6.490 -24.002 -12.566  1.00  0.00      WT1  O
+ATOM   1975  H1  TIP3W1307      -6.501 -23.017 -12.479  1.00  0.00      WT1  H
+ATOM   1976  H2  TIP3W1307      -6.509 -24.059 -13.573  1.00  0.00      WT1  H
+ATOM   1977  OH2 TIP3W1308     -14.208  -9.571  -9.120  1.00  0.00      WT1  O
+ATOM   1978  H1  TIP3W1308     -13.459  -9.322  -9.716  1.00  0.00      WT1  H
+ATOM   1979  H2  TIP3W1308     -14.780  -8.755  -9.082  1.00  0.00      WT1  H
+ATOM   1980  OH2 TIP3W1309       1.848 -27.633   9.877  1.00  0.00      WT1  O
+ATOM   1981  H1  TIP3W1309       2.663 -27.652   9.371  1.00  0.00      WT1  H
+ATOM   1982  H2  TIP3W1309       1.711 -28.592  10.019  1.00  0.00      WT1  H
+ATOM   1983  OH2 TIP3W1311     -10.731 -27.885   6.645  1.00  0.00      WT1  O
+ATOM   1984  H1  TIP3W1311     -10.250 -28.683   6.329  1.00  0.00      WT1  H
+ATOM   1985  H2  TIP3W1311     -11.254 -28.171   7.373  1.00  0.00      WT1  H
+ATOM   1986  OH2 TIP3W1312     -17.852  30.506   9.014  1.00  0.00      WT1  O
+ATOM   1987  H1  TIP3W1312     -17.534  30.819   9.912  1.00  0.00      WT1  H
+ATOM   1988  H2  TIP3W1312     -18.441  31.279   8.816  1.00  0.00      WT1  H
+ATOM   1989  OH2 TIP3W1313     -12.160 -12.865   3.870  1.00  0.00      WT1  O
+ATOM   1990  H1  TIP3W1313     -13.118 -13.019   4.141  1.00  0.00      WT1  H
+ATOM   1991  H2  TIP3W1313     -11.933 -13.604   3.235  1.00  0.00      WT1  H
+ATOM   1992  OH2 TIP3W1316     -15.894  27.465   5.256  1.00  0.00      WT1  O
+ATOM   1993  H1  TIP3W1316     -15.837  28.316   4.714  1.00  0.00      WT1  H
+ATOM   1994  H2  TIP3W1316     -15.502  27.628   6.127  1.00  0.00      WT1  H
+ATOM   1995  OH2 TIP3W1317     -13.507 -27.625  19.977  1.00  0.00      WT1  O
+ATOM   1996  H1  TIP3W1317     -12.677 -27.200  19.734  1.00  0.00      WT1  H
+ATOM   1997  H2  TIP3W1317     -13.302 -28.362  20.480  1.00  0.00      WT1  H
+ATOM   1998  OH2 TIP3W1324      -9.304  22.822 -15.181  1.00  0.00      WT1  O
+ATOM   1999  H1  TIP3W1324      -9.142  23.750 -15.437  1.00  0.00      WT1  H
+ATOM   2000  H2  TIP3W1324      -9.493  22.814 -14.181  1.00  0.00      WT1  H
+ATOM   2001  OH2 TIP3W1326      -4.107 -29.318 -21.816  1.00  0.00      WT1  O
+ATOM   2002  H1  TIP3W1326      -5.050 -29.199 -21.620  1.00  0.00      WT1  H
+ATOM   2003  H2  TIP3W1326      -3.984 -30.267 -21.997  1.00  0.00      WT1  H
+ATOM   2004  OH2 TIP3W1327      -7.057 -26.425 -14.675  1.00  0.00      WT1  O
+ATOM   2005  H1  TIP3W1327      -6.188 -26.775 -14.382  1.00  0.00      WT1  H
+ATOM   2006  H2  TIP3W1327      -7.363 -27.074 -15.327  1.00  0.00      WT1  H
+ATOM   2007  OH2 TIP3W1328     -18.047 -29.802 -14.899  1.00  0.00      WT1  O
+ATOM   2008  H1  TIP3W1328     -17.126 -29.705 -15.071  1.00  0.00      WT1  H
+ATOM   2009  H2  TIP3W1328     -18.152 -30.791 -14.831  1.00  0.00      WT1  H
+ATOM   2010  OH2 TIP3W1329      -2.558 -25.327 -14.172  1.00  0.00      WT1  O
+ATOM   2011  H1  TIP3W1329      -1.911 -24.692 -14.112  1.00  0.00      WT1  H
+ATOM   2012  H2  TIP3W1329      -3.201 -24.834 -14.667  1.00  0.00      WT1  H
+ATOM   2013  OH2 TIP3W1330      -0.576 -21.379  -4.747  1.00  0.00      WT1  O
+ATOM   2014  H1  TIP3W1330       0.133 -21.346  -5.493  1.00  0.00      WT1  H
+ATOM   2015  H2  TIP3W1330       0.004 -21.267  -3.974  1.00  0.00      WT1  H
+ATOM   2016  OH2 TIP3W1332      -7.909 -29.619   6.107  1.00  0.00      WT1  O
+ATOM   2017  H1  TIP3W1332      -7.926 -28.777   5.617  1.00  0.00      WT1  H
+ATOM   2018  H2  TIP3W1332      -8.045 -30.205   5.359  1.00  0.00      WT1  H
+ATOM   2019  OH2 TIP3W1333      -4.236 -25.429  -5.579  1.00  0.00      WT1  O
+ATOM   2020  H1  TIP3W1333      -4.171 -25.116  -6.492  1.00  0.00      WT1  H
+ATOM   2021  H2  TIP3W1333      -5.188 -25.248  -5.410  1.00  0.00      WT1  H
+ATOM   2022  OH2 TIP3W1334      -3.914 -24.545  20.416  1.00  0.00      WT1  O
+ATOM   2023  H1  TIP3W1334      -2.976 -24.606  20.255  1.00  0.00      WT1  H
+ATOM   2024  H2  TIP3W1334      -4.360 -24.219  19.630  1.00  0.00      WT1  H
+ATOM   2025  OH2 TIP3W1335     -14.686  25.278  15.085  1.00  0.00      WT1  O
+ATOM   2026  H1  TIP3W1335     -14.243  25.557  15.896  1.00  0.00      WT1  H
+ATOM   2027  H2  TIP3W1335     -14.041  25.113  14.431  1.00  0.00      WT1  H
+ATOM   2028  OH2 TIP3W1336     -19.023  28.151  19.994  1.00  0.00      WT1  O
+ATOM   2029  H1  TIP3W1336     -18.208  28.449  19.492  1.00  0.00      WT1  H
+ATOM   2030  H2  TIP3W1336     -19.617  28.851  19.888  1.00  0.00      WT1  H
+ATOM   2031  OH2 TIP3W1337     -10.995 -23.904  20.007  1.00  0.00      WT1  O
+ATOM   2032  H1  TIP3W1337     -11.253 -24.856  20.070  1.00  0.00      WT1  H
+ATOM   2033  H2  TIP3W1337     -10.120 -23.958  20.340  1.00  0.00      WT1  H
+ATOM   2034  OH2 TIP3W1344     -13.703 -10.826 -17.434  1.00  0.00      WT1  O
+ATOM   2035  H1  TIP3W1344     -13.881 -10.175 -16.748  1.00  0.00      WT1  H
+ATOM   2036  H2  TIP3W1344     -13.229 -10.399 -18.117  1.00  0.00      WT1  H
+ATOM   2037  OH2 TIP3W1346      -3.187 -20.043 -21.214  1.00  0.00      WT1  O
+ATOM   2038  H1  TIP3W1346      -2.871 -20.908 -21.596  1.00  0.00      WT1  H
+ATOM   2039  H2  TIP3W1346      -3.495 -20.348 -20.348  1.00  0.00      WT1  H
+ATOM   2040  OH2 TIP3W1347       1.579 -25.588 -17.419  1.00  0.00      WT1  O
+ATOM   2041  H1  TIP3W1347       1.281 -25.797 -18.321  1.00  0.00      WT1  H
+ATOM   2042  H2  TIP3W1347       0.776 -25.230 -16.943  1.00  0.00      WT1  H
+ATOM   2043  OH2 TIP3W1349      -9.793 -19.043 -11.026  1.00  0.00      WT1  O
+ATOM   2044  H1  TIP3W1349      -9.799 -18.859 -11.971  1.00  0.00      WT1  H
+ATOM   2045  H2  TIP3W1349     -10.591 -18.613 -10.795  1.00  0.00      WT1  H
+ATOM   2046  OH2 TIP3W1352     -15.919 -24.860 -13.548  1.00  0.00      WT1  O
+ATOM   2047  H1  TIP3W1352     -16.483 -25.432 -12.898  1.00  0.00      WT1  H
+ATOM   2048  H2  TIP3W1352     -15.028 -25.115 -13.148  1.00  0.00      WT1  H
+ATOM   2049  OH2 TIP3W1353       0.477  29.601  -5.161  1.00  0.00      WT1  O
+ATOM   2050  H1  TIP3W1353       0.015  30.074  -4.491  1.00  0.00      WT1  H
+ATOM   2051  H2  TIP3W1353      -0.025  29.689  -5.989  1.00  0.00      WT1  H
+ATOM   2052  OH2 TIP3W1354     -22.404  -9.004  -1.833  1.00  0.00      WT1  O
+ATOM   2053  H1  TIP3W1354     -22.285  -8.822  -0.848  1.00  0.00      WT1  H
+ATOM   2054  H2  TIP3W1354     -21.585  -9.540  -1.974  1.00  0.00      WT1  H
+ATOM   2055  OH2 TIP3W1355     -11.239 -16.400  -0.046  1.00  0.00      WT1  O
+ATOM   2056  H1  TIP3W1355     -10.807 -17.281  -0.107  1.00  0.00      WT1  H
+ATOM   2057  H2  TIP3W1355     -12.000 -16.484  -0.613  1.00  0.00      WT1  H
+ATOM   2058  OH2 TIP3W1356     -16.805 -23.437   2.742  1.00  0.00      WT1  O
+ATOM   2059  H1  TIP3W1356     -16.407 -23.230   1.859  1.00  0.00      WT1  H
+ATOM   2060  H2  TIP3W1356     -16.115 -23.974   3.169  1.00  0.00      WT1  H
+ATOM   2061  OH2 TIP3W1357      -9.158 -23.768  17.493  1.00  0.00      WT1  O
+ATOM   2062  H1  TIP3W1357      -9.686 -23.805  16.685  1.00  0.00      WT1  H
+ATOM   2063  H2  TIP3W1357      -9.785 -23.541  18.230  1.00  0.00      WT1  H
+ATOM   2064  OH2 TIP3W1361      -5.329  -2.726  10.482  1.00  0.00      WT1  O
+ATOM   2065  H1  TIP3W1361      -5.388  -1.776  10.172  1.00  0.00      WT1  H
+ATOM   2066  H2  TIP3W1361      -6.234  -2.990  10.190  1.00  0.00      WT1  H
+ATOM   2067  OH2 TIP3W1367     -12.457 -14.922 -16.644  1.00  0.00      WT1  O
+ATOM   2068  H1  TIP3W1367     -13.355 -14.940 -16.274  1.00  0.00      WT1  H
+ATOM   2069  H2  TIP3W1367     -12.478 -15.705 -17.209  1.00  0.00      WT1  H
+ATOM   2070  OH2 TIP3W1368      -0.174 -24.801 -10.529  1.00  0.00      WT1  O
+ATOM   2071  H1  TIP3W1368      -0.734 -24.427  -9.806  1.00  0.00      WT1  H
+ATOM   2072  H2  TIP3W1368      -0.628 -25.638 -10.701  1.00  0.00      WT1  H
+ATOM   2073  OH2 TIP3W1370     -17.932 -26.690 -18.171  1.00  0.00      WT1  O
+ATOM   2074  H1  TIP3W1370     -17.527 -27.281 -18.799  1.00  0.00      WT1  H
+ATOM   2075  H2  TIP3W1370     -17.177 -26.622 -17.560  1.00  0.00      WT1  H
+ATOM   2076  OH2 TIP3W1371     -10.250 -17.502 -13.844  1.00  0.00      WT1  O
+ATOM   2077  H1  TIP3W1371     -10.737 -16.819 -14.311  1.00  0.00      WT1  H
+ATOM   2078  H2  TIP3W1371     -11.018 -18.032 -13.424  1.00  0.00      WT1  H
+ATOM   2079  OH2 TIP3W1372     -17.399 -30.708   1.494  1.00  0.00      WT1  O
+ATOM   2080  H1  TIP3W1372     -17.090 -29.814   1.545  1.00  0.00      WT1  H
+ATOM   2081  H2  TIP3W1372     -18.417 -30.534   1.573  1.00  0.00      WT1  H
+ATOM   2082  OH2 TIP3W1373     -20.965  30.445  -3.713  1.00  0.00      WT1  O
+ATOM   2083  H1  TIP3W1373     -20.688  29.866  -4.439  1.00  0.00      WT1  H
+ATOM   2084  H2  TIP3W1373     -21.897  30.565  -3.933  1.00  0.00      WT1  H
+ATOM   2085  OH2 TIP3W1374     -17.098 -18.152  -9.982  1.00  0.00      WT1  O
+ATOM   2086  H1  TIP3W1374     -16.307 -18.281  -9.485  1.00  0.00      WT1  H
+ATOM   2087  H2  TIP3W1374     -17.722 -18.416  -9.316  1.00  0.00      WT1  H
+ATOM   2088  OH2 TIP3W1376      -9.988 -19.249  -0.013  1.00  0.00      WT1  O
+ATOM   2089  H1  TIP3W1376     -10.417 -19.201   0.875  1.00  0.00      WT1  H
+ATOM   2090  H2  TIP3W1376      -9.070 -19.384   0.269  1.00  0.00      WT1  H
+ATOM   2091  OH2 TIP3W1379     -11.122 -29.606  17.378  1.00  0.00      WT1  O
+ATOM   2092  H1  TIP3W1379     -11.362 -28.684  17.444  1.00  0.00      WT1  H
+ATOM   2093  H2  TIP3W1379     -10.197 -29.574  17.806  1.00  0.00      WT1  H
+ATOM   2094  OH2 TIP3W1380     -16.179 -14.402  20.551  1.00  0.00      WT1  O
+ATOM   2095  H1  TIP3W1380     -15.406 -14.456  20.032  1.00  0.00      WT1  H
+ATOM   2096  H2  TIP3W1380     -16.482 -13.440  20.421  1.00  0.00      WT1  H
+ATOM   2097  OH2 TIP3W1387     -18.900 -24.054 -19.793  1.00  0.00      WT1  O
+ATOM   2098  H1  TIP3W1387     -18.092 -24.477 -20.110  1.00  0.00      WT1  H
+ATOM   2099  H2  TIP3W1387     -19.545 -24.680 -19.997  1.00  0.00      WT1  H
+ATOM   2100  OH2 TIP3W1388      -7.581 -17.881  -4.061  1.00  0.00      WT1  O
+ATOM   2101  H1  TIP3W1388      -6.844 -18.466  -3.956  1.00  0.00      WT1  H
+ATOM   2102  H2  TIP3W1388      -7.840 -17.954  -5.006  1.00  0.00      WT1  H
+ATOM   2103  OH2 TIP3W1389      -7.159 -18.508  -9.776  1.00  0.00      WT1  O
+ATOM   2104  H1  TIP3W1389      -6.988 -17.704  -9.279  1.00  0.00      WT1  H
+ATOM   2105  H2  TIP3W1389      -8.017 -18.375 -10.200  1.00  0.00      WT1  H
+ATOM   2106  OH2 TIP3W1392      -7.469 -16.065  -7.874  1.00  0.00      WT1  O
+ATOM   2107  H1  TIP3W1392      -8.396 -15.749  -7.959  1.00  0.00      WT1  H
+ATOM   2108  H2  TIP3W1392      -6.861 -15.327  -8.244  1.00  0.00      WT1  H
+ATOM   2109  OH2 TIP3W1394      -8.621 -25.077   5.084  1.00  0.00      WT1  O
+ATOM   2110  H1  TIP3W1394      -8.959 -24.205   5.460  1.00  0.00      WT1  H
+ATOM   2111  H2  TIP3W1394      -8.452 -25.699   5.835  1.00  0.00      WT1  H
+ATOM   2112  OH2 TIP3W1395     -18.851 -23.908  17.472  1.00  0.00      WT1  O
+ATOM   2113  H1  TIP3W1395     -19.488 -24.405  16.909  1.00  0.00      WT1  H
+ATOM   2114  H2  TIP3W1395     -19.266 -23.990  18.346  1.00  0.00      WT1  H
+ATOM   2115  OH2 TIP3W1396     -14.122 -11.481   7.449  1.00  0.00      WT1  O
+ATOM   2116  H1  TIP3W1396     -13.867 -11.094   8.304  1.00  0.00      WT1  H
+ATOM   2117  H2  TIP3W1396     -14.109 -12.445   7.616  1.00  0.00      WT1  H
+ATOM   2118  OH2 TIP3W1398      -6.958 -28.519   8.755  1.00  0.00      WT1  O
+ATOM   2119  H1  TIP3W1398      -6.891 -29.004   7.973  1.00  0.00      WT1  H
+ATOM   2120  H2  TIP3W1398      -6.899 -29.180   9.428  1.00  0.00      WT1  H
+ATOM   2121  OH2 TIP3W1401     -21.059 -25.678  16.691  1.00  0.00      WT1  O
+ATOM   2122  H1  TIP3W1401     -20.702 -26.426  16.196  1.00  0.00      WT1  H
+ATOM   2123  H2  TIP3W1401     -21.538 -26.144  17.399  1.00  0.00      WT1  H
+ATOM   2124  OH2 TIP3W1405      -8.791  30.641  21.415  1.00  0.00      WT1  O
+ATOM   2125  H1  TIP3W1405      -7.908  30.315  21.228  1.00  0.00      WT1  H
+ATOM   2126  H2  TIP3W1405      -9.355  30.207  20.727  1.00  0.00      WT1  H
+ATOM   2127  OH2 TIP3W1407      -9.323  -8.894 -15.868  1.00  0.00      WT1  O
+ATOM   2128  H1  TIP3W1407      -8.503  -8.507 -15.505  1.00  0.00      WT1  H
+ATOM   2129  H2  TIP3W1407      -8.917  -9.604 -16.455  1.00  0.00      WT1  H
+ATOM   2130  OH2 TIP3W1408     -18.297  -6.732 -21.719  1.00  0.00      WT1  O
+ATOM   2131  H1  TIP3W1408     -17.572  -7.110 -21.285  1.00  0.00      WT1  H
+ATOM   2132  H2  TIP3W1408     -18.958  -7.380 -21.681  1.00  0.00      WT1  H
+ATOM   2133  OH2 TIP3W1411     -12.556 -20.966 -19.760  1.00  0.00      WT1  O
+ATOM   2134  H1  TIP3W1411     -13.312 -21.580 -19.772  1.00  0.00      WT1  H
+ATOM   2135  H2  TIP3W1411     -12.053 -21.045 -20.533  1.00  0.00      WT1  H
+ATOM   2136  OH2 TIP3W1412     -12.036 -22.863 -11.879  1.00  0.00      WT1  O
+ATOM   2137  H1  TIP3W1412     -12.531 -22.064 -11.798  1.00  0.00      WT1  H
+ATOM   2138  H2  TIP3W1412     -11.126 -22.561 -11.857  1.00  0.00      WT1  H
+ATOM   2139  OH2 TIP3W1413      -5.390 -14.369  -9.417  1.00  0.00      WT1  O
+ATOM   2140  H1  TIP3W1413      -5.094 -15.322  -9.444  1.00  0.00      WT1  H
+ATOM   2141  H2  TIP3W1413      -5.718 -14.325 -10.339  1.00  0.00      WT1  H
+ATOM   2142  OH2 TIP3W1414     -20.581 -14.611  -2.072  1.00  0.00      WT1  O
+ATOM   2143  H1  TIP3W1414     -19.813 -15.082  -1.596  1.00  0.00      WT1  H
+ATOM   2144  H2  TIP3W1414     -20.413 -13.649  -1.929  1.00  0.00      WT1  H
+ATOM   2145  OH2 TIP3W1415      -9.033 -17.167  -1.759  1.00  0.00      WT1  O
+ATOM   2146  H1  TIP3W1415      -8.483 -17.448  -2.468  1.00  0.00      WT1  H
+ATOM   2147  H2  TIP3W1415      -9.164 -17.937  -1.215  1.00  0.00      WT1  H
+ATOM   2148  OH2 TIP3W1416     -14.590 -15.501   5.403  1.00  0.00      WT1  O
+ATOM   2149  H1  TIP3W1416     -15.198 -15.716   4.662  1.00  0.00      WT1  H
+ATOM   2150  H2  TIP3W1416     -14.315 -14.569   5.116  1.00  0.00      WT1  H
+ATOM   2151  OH2 TIP3W1418     -11.130 -30.057  -3.609  1.00  0.00      WT1  O
+ATOM   2152  H1  TIP3W1418     -11.855 -29.476  -3.464  1.00  0.00      WT1  H
+ATOM   2153  H2  TIP3W1418     -11.040 -30.545  -2.793  1.00  0.00      WT1  H
+ATOM   2154  OH2 TIP3W1419      -9.014 -10.732  16.829  1.00  0.00      WT1  O
+ATOM   2155  H1  TIP3W1419      -8.295 -10.239  16.354  1.00  0.00      WT1  H
+ATOM   2156  H2  TIP3W1419      -9.157 -11.589  16.414  1.00  0.00      WT1  H
+ATOM   2157  OH2 TIP3W1421      -6.946  -9.504  15.421  1.00  0.00      WT1  O
+ATOM   2158  H1  TIP3W1421      -6.343  -8.746  15.471  1.00  0.00      WT1  H
+ATOM   2159  H2  TIP3W1421      -6.332 -10.259  15.463  1.00  0.00      WT1  H
+ATOM   2160  OH2 TIP3W1428      -9.518 -29.493 -13.045  1.00  0.00      WT1  O
+ATOM   2161  H1  TIP3W1428      -9.783 -29.934 -13.899  1.00  0.00      WT1  H
+ATOM   2162  H2  TIP3W1428      -8.576 -29.558 -13.082  1.00  0.00      WT1  H
+ATOM   2163  OH2 TIP3W1429     -17.136 -23.340 -17.857  1.00  0.00      WT1  O
+ATOM   2164  H1  TIP3W1429     -17.864 -23.567 -18.483  1.00  0.00      WT1  H
+ATOM   2165  H2  TIP3W1429     -17.647 -23.637 -17.077  1.00  0.00      WT1  H
+ATOM   2166  OH2 TIP3W1430     -12.773  -6.788  -8.464  1.00  0.00      WT1  O
+ATOM   2167  H1  TIP3W1430     -11.930  -6.531  -8.030  1.00  0.00      WT1  H
+ATOM   2168  H2  TIP3W1430     -13.390  -6.262  -7.919  1.00  0.00      WT1  H
+ATOM   2169  OH2 TIP3W1431       6.371 -10.685 -17.691  1.00  0.00      WT1  O
+ATOM   2170  H1  TIP3W1431       5.549 -11.004 -18.131  1.00  0.00      WT1  H
+ATOM   2171  H2  TIP3W1431       6.075  -9.914 -17.119  1.00  0.00      WT1  H
+ATOM   2172  OH2 TIP3W1433     -19.289 -13.636  -5.891  1.00  0.00      WT1  O
+ATOM   2173  H1  TIP3W1433     -18.673 -13.135  -5.369  1.00  0.00      WT1  H
+ATOM   2174  H2  TIP3W1433     -18.970 -13.472  -6.786  1.00  0.00      WT1  H
+ATOM   2175  OH2 TIP3W1435     -15.989 -16.453  -1.731  1.00  0.00      WT1  O
+ATOM   2176  H1  TIP3W1435     -15.429 -17.247  -1.994  1.00  0.00      WT1  H
+ATOM   2177  H2  TIP3W1435     -15.381 -15.956  -1.173  1.00  0.00      WT1  H
+ATOM   2178  OH2 TIP3W1436     -18.202  -6.031  13.015  1.00  0.00      WT1  O
+ATOM   2179  H1  TIP3W1436     -18.076  -6.578  13.813  1.00  0.00      WT1  H
+ATOM   2180  H2  TIP3W1436     -18.842  -5.358  13.262  1.00  0.00      WT1  H
+ATOM   2181  OH2 TIP3W1437      -7.668 -27.397   4.266  1.00  0.00      WT1  O
+ATOM   2182  H1  TIP3W1437      -7.994 -26.473   4.316  1.00  0.00      WT1  H
+ATOM   2183  H2  TIP3W1437      -6.757 -27.332   3.946  1.00  0.00      WT1  H
+ATOM   2184  OH2 TIP3W1439     -16.024  -3.251   5.909  1.00  0.00      WT1  O
+ATOM   2185  H1  TIP3W1439     -15.029  -3.280   6.053  1.00  0.00      WT1  H
+ATOM   2186  H2  TIP3W1439     -16.079  -2.666   5.102  1.00  0.00      WT1  H
+ATOM   2187  OH2 TIP3W1440     -21.143 -28.427  -4.567  1.00  0.00      WT1  O
+ATOM   2188  H1  TIP3W1440     -21.050 -29.357  -4.947  1.00  0.00      WT1  H
+ATOM   2189  H2  TIP3W1440     -21.997 -28.125  -4.938  1.00  0.00      WT1  H
+ATOM   2190  OH2 TIP3W1442     -16.338 -18.902   1.038  1.00  0.00      WT1  O
+ATOM   2191  H1  TIP3W1442     -15.529 -18.585   0.677  1.00  0.00      WT1  H
+ATOM   2192  H2  TIP3W1442     -16.335 -18.606   1.938  1.00  0.00      WT1  H
+ATOM   2193  OH2 TIP3W1443     -14.553   0.366  18.704  1.00  0.00      WT1  O
+ATOM   2194  H1  TIP3W1443     -14.528   1.300  18.498  1.00  0.00      WT1  H
+ATOM   2195  H2  TIP3W1443     -14.563  -0.081  17.833  1.00  0.00      WT1  H
+ATOM   2196  OH2 TIP3W1450      -2.331  -6.424 -20.065  1.00  0.00      WT1  O
+ATOM   2197  H1  TIP3W1450      -2.114  -5.996 -19.240  1.00  0.00      WT1  H
+ATOM   2198  H2  TIP3W1450      -2.718  -7.309 -19.868  1.00  0.00      WT1  H
+ATOM   2199  OH2 TIP3W1451     -19.338  -9.531 -19.493  1.00  0.00      WT1  O
+ATOM   2200  H1  TIP3W1451     -19.924 -10.073 -18.946  1.00  0.00      WT1  H
+ATOM   2201  H2  TIP3W1451     -18.480  -9.997 -19.413  1.00  0.00      WT1  H
+ATOM   2202  OH2 TIP3W1453      -4.681  -4.264 -16.746  1.00  0.00      WT1  O
+ATOM   2203  H1  TIP3W1453      -5.412  -3.901 -17.232  1.00  0.00      WT1  H
+ATOM   2204  H2  TIP3W1453      -5.112  -4.935 -16.214  1.00  0.00      WT1  H
+ATOM   2205  OH2 TIP3W1454     -13.643 -12.800 -13.801  1.00  0.00      WT1  O
+ATOM   2206  H1  TIP3W1454     -12.696 -12.741 -14.020  1.00  0.00      WT1  H
+ATOM   2207  H2  TIP3W1454     -14.035 -13.205 -14.608  1.00  0.00      WT1  H
+ATOM   2208  OH2 TIP3W1455     -15.052  -9.094  -1.184  1.00  0.00      WT1  O
+ATOM   2209  H1  TIP3W1455     -15.277  -9.630  -0.456  1.00  0.00      WT1  H
+ATOM   2210  H2  TIP3W1455     -15.889  -9.004  -1.662  1.00  0.00      WT1  H
+ATOM   2211  OH2 TIP3W1456     -15.298 -17.194  18.521  1.00  0.00      WT1  O
+ATOM   2212  H1  TIP3W1456     -14.601 -17.692  18.991  1.00  0.00      WT1  H
+ATOM   2213  H2  TIP3W1456     -16.118 -17.449  18.943  1.00  0.00      WT1  H
+ATOM   2214  OH2 TIP3W1457      -9.246 -18.847  -6.717  1.00  0.00      WT1  O
+ATOM   2215  H1  TIP3W1457      -9.186 -18.839  -7.652  1.00  0.00      WT1  H
+ATOM   2216  H2  TIP3W1457      -9.734 -18.001  -6.561  1.00  0.00      WT1  H
+ATOM   2217  OH2 TIP3W1458     -14.242 -24.562  -2.765  1.00  0.00      WT1  O
+ATOM   2218  H1  TIP3W1458     -14.107 -24.115  -1.958  1.00  0.00      WT1  H
+ATOM   2219  H2  TIP3W1458     -13.484 -24.348  -3.294  1.00  0.00      WT1  H
+ATOM   2220  OH2 TIP3W1459     -17.148  -0.853  -0.375  1.00  0.00      WT1  O
+ATOM   2221  H1  TIP3W1459     -17.963  -0.619   0.141  1.00  0.00      WT1  H
+ATOM   2222  H2  TIP3W1459     -17.575  -1.493  -1.015  1.00  0.00      WT1  H
+ATOM   2223  OH2 TIP3W1460      -0.921  -7.087  16.784  1.00  0.00      WT1  O
+ATOM   2224  H1  TIP3W1460      -1.534  -7.408  17.410  1.00  0.00      WT1  H
+ATOM   2225  H2  TIP3W1460      -0.135  -6.870  17.318  1.00  0.00      WT1  H
+ATOM   2226  OH2 TIP3W1461     -10.274 -23.614  14.907  1.00  0.00      WT1  O
+ATOM   2227  H1  TIP3W1461     -11.071 -23.361  14.345  1.00  0.00      WT1  H
+ATOM   2228  H2  TIP3W1461      -9.672 -23.890  14.193  1.00  0.00      WT1  H
+ATOM   2229  OH2 TIP3W1463     -15.390  -8.497  18.042  1.00  0.00      WT1  O
+ATOM   2230  H1  TIP3W1463     -15.099  -7.923  18.835  1.00  0.00      WT1  H
+ATOM   2231  H2  TIP3W1463     -14.854  -8.185  17.320  1.00  0.00      WT1  H
+ATOM   2232  OH2 TIP3W1464     -12.569 -13.110  22.697  1.00  0.00      WT1  O
+ATOM   2233  H1  TIP3W1464     -12.458 -13.219  21.766  1.00  0.00      WT1  H
+ATOM   2234  H2  TIP3W1464     -13.479 -12.713  22.831  1.00  0.00      WT1  H
+ATOM   2235  OH2 TIP3W1465      -4.301  -1.773  20.348  1.00  0.00      WT1  O
+ATOM   2236  H1  TIP3W1465      -4.027  -1.239  19.673  1.00  0.00      WT1  H
+ATOM   2237  H2  TIP3W1465      -3.546  -1.961  20.901  1.00  0.00      WT1  H
+ATOM   2238  OH2 TIP3W1466     -18.704   0.710 -21.925  1.00  0.00      WT1  O
+ATOM   2239  H1  TIP3W1466     -18.289   1.513 -21.563  1.00  0.00      WT1  H
+ATOM   2240  H2  TIP3W1466     -17.956   0.069 -21.935  1.00  0.00      WT1  H
+ATOM   2241  OH2 TIP3W1471      -0.694 -22.917 -20.240  1.00  0.00      WT1  O
+ATOM   2242  H1  TIP3W1471       0.076 -23.442 -20.187  1.00  0.00      WT1  H
+ATOM   2243  H2  TIP3W1471      -1.307 -23.497 -20.636  1.00  0.00      WT1  H
+ATOM   2244  OH2 TIP3W1474     -15.685 -10.850 -13.868  1.00  0.00      WT1  O
+ATOM   2245  H1  TIP3W1474     -15.176 -11.663 -13.810  1.00  0.00      WT1  H
+ATOM   2246  H2  TIP3W1474     -15.112 -10.330 -14.435  1.00  0.00      WT1  H
+ATOM   2247  OH2 TIP3W1475      -6.325 -10.618  -1.042  1.00  0.00      WT1  O
+ATOM   2248  H1  TIP3W1475      -5.902 -11.534  -1.316  1.00  0.00      WT1  H
+ATOM   2249  H2  TIP3W1475      -5.798 -10.397  -0.321  1.00  0.00      WT1  H
+ATOM   2250  OH2 TIP3W1476     -18.528 -14.201   5.691  1.00  0.00      WT1  O
+ATOM   2251  H1  TIP3W1476     -19.311 -14.807   5.686  1.00  0.00      WT1  H
+ATOM   2252  H2  TIP3W1476     -17.750 -14.754   6.060  1.00  0.00      WT1  H
+ATOM   2253  OH2 TIP3W1477     -18.057   2.160  -1.301  1.00  0.00      WT1  O
+ATOM   2254  H1  TIP3W1477     -18.236   1.396  -1.855  1.00  0.00      WT1  H
+ATOM   2255  H2  TIP3W1477     -18.578   2.912  -1.748  1.00  0.00      WT1  H
+ATOM   2256  OH2 TIP3W1478      -6.508  -4.188  -6.731  1.00  0.00      WT1  O
+ATOM   2257  H1  TIP3W1478      -7.316  -3.801  -7.004  1.00  0.00      WT1  H
+ATOM   2258  H2  TIP3W1478      -6.099  -4.300  -7.613  1.00  0.00      WT1  H
+ATOM   2259  OH2 TIP3W1479     -12.525  -7.181  13.167  1.00  0.00      WT1  O
+ATOM   2260  H1  TIP3W1479     -12.395  -6.322  12.660  1.00  0.00      WT1  H
+ATOM   2261  H2  TIP3W1479     -11.536  -7.410  13.316  1.00  0.00      WT1  H
+ATOM   2262  OH2 TIP3W1480     -20.745  -3.851  -3.713  1.00  0.00      WT1  O
+ATOM   2263  H1  TIP3W1480     -20.000  -4.255  -4.123  1.00  0.00      WT1  H
+ATOM   2264  H2  TIP3W1480     -21.348  -3.684  -4.453  1.00  0.00      WT1  H
+ATOM   2265  OH2 TIP3W1481      -2.358  -7.852  10.145  1.00  0.00      WT1  O
+ATOM   2266  H1  TIP3W1481      -2.818  -8.487   9.525  1.00  0.00      WT1  H
+ATOM   2267  H2  TIP3W1481      -3.134  -7.609  10.773  1.00  0.00      WT1  H
+ATOM   2268  OH2 TIP3W1483     -20.327   8.782  17.715  1.00  0.00      WT1  O
+ATOM   2269  H1  TIP3W1483     -21.202   8.696  18.101  1.00  0.00      WT1  H
+ATOM   2270  H2  TIP3W1483     -19.744   8.257  18.315  1.00  0.00      WT1  H
+ATOM   2271  OH2 TIP3W1485      -7.614   3.562  19.290  1.00  0.00      WT1  O
+ATOM   2272  H1  TIP3W1485      -8.270   2.860  19.368  1.00  0.00      WT1  H
+ATOM   2273  H2  TIP3W1485      -6.831   3.094  19.614  1.00  0.00      WT1  H
+ATOM   2274  OH2 TIP3W1492     -18.057   8.661 -21.826  1.00  0.00      WT1  O
+ATOM   2275  H1  TIP3W1492     -17.787   7.760 -22.101  1.00  0.00      WT1  H
+ATOM   2276  H2  TIP3W1492     -19.067   8.591 -22.002  1.00  0.00      WT1  H
+ATOM   2277  OH2 TIP3W1493     -16.990  -8.527  -4.432  1.00  0.00      WT1  O
+ATOM   2278  H1  TIP3W1493     -16.859  -7.645  -4.009  1.00  0.00      WT1  H
+ATOM   2279  H2  TIP3W1493     -16.082  -8.803  -4.763  1.00  0.00      WT1  H
+ATOM   2280  OH2 TIP3W1494      -8.183 -24.592  -7.982  1.00  0.00      WT1  O
+ATOM   2281  H1  TIP3W1494      -9.054 -24.201  -8.283  1.00  0.00      WT1  H
+ATOM   2282  H2  TIP3W1494      -7.701 -24.726  -8.821  1.00  0.00      WT1  H
+ATOM   2283  OH2 TIP3W1497     -15.729 -21.269 -16.365  1.00  0.00      WT1  O
+ATOM   2284  H1  TIP3W1497     -16.479 -20.657 -16.394  1.00  0.00      WT1  H
+ATOM   2285  H2  TIP3W1497     -16.106 -22.020 -16.841  1.00  0.00      WT1  H
+ATOM   2286  OH2 TIP3W1498     -12.123  20.931   0.386  1.00  0.00      WT1  O
+ATOM   2287  H1  TIP3W1498     -11.742  21.061  -0.532  1.00  0.00      WT1  H
+ATOM   2288  H2  TIP3W1498     -13.053  20.677   0.156  1.00  0.00      WT1  H
+ATOM   2289  OH2 TIP3W1499     -10.829  -5.638  -2.846  1.00  0.00      WT1  O
+ATOM   2290  H1  TIP3W1499     -11.122  -4.911  -2.320  1.00  0.00      WT1  H
+ATOM   2291  H2  TIP3W1499     -11.600  -6.186  -2.907  1.00  0.00      WT1  H
+ATOM   2292  OH2 TIP3W1500      -6.383   0.654  13.091  1.00  0.00      WT1  O
+ATOM   2293  H1  TIP3W1500      -7.246   0.401  13.405  1.00  0.00      WT1  H
+ATOM   2294  H2  TIP3W1500      -5.942   1.231  13.733  1.00  0.00      WT1  H
+ATOM   2295  OH2 TIP3W1501     -17.179 -18.444  11.672  1.00  0.00      WT1  O
+ATOM   2296  H1  TIP3W1501     -16.931 -17.844  12.459  1.00  0.00      WT1  H
+ATOM   2297  H2  TIP3W1501     -17.383 -19.261  12.062  1.00  0.00      WT1  H
+ATOM   2298  OH2 TIP3W1502     -12.203  -4.643  18.943  1.00  0.00      WT1  O
+ATOM   2299  H1  TIP3W1502     -12.818  -3.889  18.855  1.00  0.00      WT1  H
+ATOM   2300  H2  TIP3W1502     -12.811  -5.302  18.622  1.00  0.00      WT1  H
+ATOM   2301  OH2 TIP3W1506      -5.119   0.610  15.781  1.00  0.00      WT1  O
+ATOM   2302  H1  TIP3W1506      -5.038  -0.260  15.475  1.00  0.00      WT1  H
+ATOM   2303  H2  TIP3W1506      -4.199   0.891  16.012  1.00  0.00      WT1  H
+ATOM   2304  OH2 TIP3W1507      -4.248  14.369  16.146  1.00  0.00      WT1  O
+ATOM   2305  H1  TIP3W1507      -3.338  14.358  15.759  1.00  0.00      WT1  H
+ATOM   2306  H2  TIP3W1507      -4.169  14.910  16.962  1.00  0.00      WT1  H
+ATOM   2307  OH2 TIP3W1512     -12.277 -10.907 -11.713  1.00  0.00      WT1  O
+ATOM   2308  H1  TIP3W1512     -11.572 -11.479 -12.009  1.00  0.00      WT1  H
+ATOM   2309  H2  TIP3W1512     -12.991 -11.446 -12.011  1.00  0.00      WT1  H
+ATOM   2310  OH2 TIP3W1514     -17.353   0.779 -10.375  1.00  0.00      WT1  O
+ATOM   2311  H1  TIP3W1514     -16.480   1.029 -10.488  1.00  0.00      WT1  H
+ATOM   2312  H2  TIP3W1514     -17.803   0.854 -11.240  1.00  0.00      WT1  H
+ATOM   2313  OH2 TIP3W1515      -5.897  -6.178 -14.905  1.00  0.00      WT1  O
+ATOM   2314  H1  TIP3W1515      -5.394  -6.616 -14.194  1.00  0.00      WT1  H
+ATOM   2315  H2  TIP3W1515      -6.584  -5.733 -14.342  1.00  0.00      WT1  H
+ATOM   2316  OH2 TIP3W1518     -18.257  -5.401   3.337  1.00  0.00      WT1  O
+ATOM   2317  H1  TIP3W1518     -18.493  -4.482   3.223  1.00  0.00      WT1  H
+ATOM   2318  H2  TIP3W1518     -17.823  -5.364   4.199  1.00  0.00      WT1  H
+ATOM   2319  OH2 TIP3W1519     -10.215  -2.754 -11.304  1.00  0.00      WT1  O
+ATOM   2320  H1  TIP3W1519      -9.276  -2.516 -11.209  1.00  0.00      WT1  H
+ATOM   2321  H2  TIP3W1519     -10.608  -2.026 -10.787  1.00  0.00      WT1  H
+ATOM   2322  OH2 TIP3W1520     -12.097  -2.995  13.473  1.00  0.00      WT1  O
+ATOM   2323  H1  TIP3W1520     -12.263  -2.059  13.605  1.00  0.00      WT1  H
+ATOM   2324  H2  TIP3W1520     -12.668  -3.195  12.676  1.00  0.00      WT1  H
+ATOM   2325  OH2 TIP3W1522     -17.314  -1.362  10.150  1.00  0.00      WT1  O
+ATOM   2326  H1  TIP3W1522     -16.549  -1.379   9.490  1.00  0.00      WT1  H
+ATOM   2327  H2  TIP3W1522     -17.921  -2.026   9.747  1.00  0.00      WT1  H
+ATOM   2328  OH2 TIP3W1523      -5.544  -2.775   6.486  1.00  0.00      WT1  O
+ATOM   2329  H1  TIP3W1523      -5.886  -1.964   6.989  1.00  0.00      WT1  H
+ATOM   2330  H2  TIP3W1523      -5.773  -3.502   7.164  1.00  0.00      WT1  H
+ATOM   2331  OH2 TIP3W1524     -21.239  -2.237  17.783  1.00  0.00      WT1  O
+ATOM   2332  H1  TIP3W1524     -21.202  -3.085  17.361  1.00  0.00      WT1  H
+ATOM   2333  H2  TIP3W1524     -22.029  -1.884  17.400  1.00  0.00      WT1  H
+ATOM   2334  OH2 TIP3W1526       3.830   0.308  18.504  1.00  0.00      WT1  O
+ATOM   2335  H1  TIP3W1526       4.325   1.041  18.077  1.00  0.00      WT1  H
+ATOM   2336  H2  TIP3W1526       4.438  -0.044  19.198  1.00  0.00      WT1  H
+ATOM   2337  OH2 TIP3W1527     -21.573   1.090  19.251  1.00  0.00      WT1  O
+ATOM   2338  H1  TIP3W1527     -22.229   0.407  19.263  1.00  0.00      WT1  H
+ATOM   2339  H2  TIP3W1527     -22.043   1.890  19.607  1.00  0.00      WT1  H
+ATOM   2340  OH2 TIP3W1531      -9.208   3.610 -13.103  1.00  0.00      WT1  O
+ATOM   2341  H1  TIP3W1531      -8.742   4.216 -12.593  1.00  0.00      WT1  H
+ATOM   2342  H2  TIP3W1531      -9.628   4.160 -13.789  1.00  0.00      WT1  H
+ATOM   2343  OH2 TIP3W1532      -9.351  -9.464  -7.561  1.00  0.00      WT1  O
+ATOM   2344  H1  TIP3W1532      -9.973  -9.882  -7.000  1.00  0.00      WT1  H
+ATOM   2345  H2  TIP3W1532      -8.559  -9.426  -7.014  1.00  0.00      WT1  H
+ATOM   2346  OH2 TIP3W1534      -3.350   0.412 -13.303  1.00  0.00      WT1  O
+ATOM   2347  H1  TIP3W1534      -3.479  -0.322 -13.840  1.00  0.00      WT1  H
+ATOM   2348  H2  TIP3W1534      -3.499   0.072 -12.437  1.00  0.00      WT1  H
+ATOM   2349  OH2 TIP3W1536      -7.293  13.162 -21.413  1.00  0.00      WT1  O
+ATOM   2350  H1  TIP3W1536      -6.588  13.784 -21.694  1.00  0.00      WT1  H
+ATOM   2351  H2  TIP3W1536      -7.868  13.783 -20.907  1.00  0.00      WT1  H
+ATOM   2352  OH2 TIP3W1537      -7.000   3.502 -10.270  1.00  0.00      WT1  O
+ATOM   2353  H1  TIP3W1537      -6.894   4.381 -10.634  1.00  0.00      WT1  H
+ATOM   2354  H2  TIP3W1537      -6.912   2.860 -11.044  1.00  0.00      WT1  H
+ATOM   2355  OH2 TIP3W1538      -7.585   0.103  -9.668  1.00  0.00      WT1  O
+ATOM   2356  H1  TIP3W1538      -7.509   0.730 -10.429  1.00  0.00      WT1  H
+ATOM   2357  H2  TIP3W1538      -6.730   0.200  -9.231  1.00  0.00      WT1  H
+ATOM   2358  OH2 TIP3W1542      -9.012  -8.047   1.426  1.00  0.00      WT1  O
+ATOM   2359  H1  TIP3W1542      -8.421  -7.595   0.765  1.00  0.00      WT1  H
+ATOM   2360  H2  TIP3W1542      -8.784  -8.999   1.239  1.00  0.00      WT1  H
+ATOM   2361  OH2 TIP3W1543       3.905   7.360  12.258  1.00  0.00      WT1  O
+ATOM   2362  H1  TIP3W1543       4.613   7.372  12.929  1.00  0.00      WT1  H
+ATOM   2363  H2  TIP3W1543       3.097   7.131  12.798  1.00  0.00      WT1  H
+ATOM   2364  OH2 TIP3W1544      -0.402 -24.594  14.887  1.00  0.00      WT1  O
+ATOM   2365  H1  TIP3W1544      -1.093 -24.654  14.140  1.00  0.00      WT1  H
+ATOM   2366  H2  TIP3W1544       0.294 -24.104  14.479  1.00  0.00      WT1  H
+ATOM   2367  OH2 TIP3W1545      -5.871  -0.041  10.454  1.00  0.00      WT1  O
+ATOM   2368  H1  TIP3W1545      -6.235   0.016  11.398  1.00  0.00      WT1  H
+ATOM   2369  H2  TIP3W1545      -6.206   0.863  10.093  1.00  0.00      WT1  H
+ATOM   2370  OH2 TIP3W1546     -20.919   2.308   6.588  1.00  0.00      WT1  O
+ATOM   2371  H1  TIP3W1546     -21.407   1.533   6.287  1.00  0.00      WT1  H
+ATOM   2372  H2  TIP3W1546     -20.336   1.940   7.284  1.00  0.00      WT1  H
+ATOM   2373  OH2 TIP3W1547       3.685  -7.454  16.786  1.00  0.00      WT1  O
+ATOM   2374  H1  TIP3W1547       4.672  -7.255  16.699  1.00  0.00      WT1  H
+ATOM   2375  H2  TIP3W1547       3.288  -6.671  17.078  1.00  0.00      WT1  H
+ATOM   2376  OH2 TIP3W1548     -12.183  -7.969  20.444  1.00  0.00      WT1  O
+ATOM   2377  H1  TIP3W1548     -13.041  -7.615  20.227  1.00  0.00      WT1  H
+ATOM   2378  H2  TIP3W1548     -12.250  -7.982  21.407  1.00  0.00      WT1  H
+ATOM   2379  OH2 TIP3W1552     -16.586  -0.102 -16.139  1.00  0.00      WT1  O
+ATOM   2380  H1  TIP3W1552     -17.163   0.589 -16.461  1.00  0.00      WT1  H
+ATOM   2381  H2  TIP3W1552     -15.780   0.400 -15.827  1.00  0.00      WT1  H
+ATOM   2382  OH2 TIP3W1555      -8.269   8.592  -7.036  1.00  0.00      WT1  O
+ATOM   2383  H1  TIP3W1555      -8.639   8.788  -7.908  1.00  0.00      WT1  H
+ATOM   2384  H2  TIP3W1555      -8.253   7.604  -7.049  1.00  0.00      WT1  H
+ATOM   2385  OH2 TIP3W1557     -20.552   6.700   1.607  1.00  0.00      WT1  O
+ATOM   2386  H1  TIP3W1557     -21.297   7.001   1.058  1.00  0.00      WT1  H
+ATOM   2387  H2  TIP3W1557     -20.277   7.539   2.086  1.00  0.00      WT1  H
+ATOM   2388  OH2 TIP3W1559     -15.768 -12.341  -3.044  1.00  0.00      WT1  O
+ATOM   2389  H1  TIP3W1559     -14.900 -12.340  -2.568  1.00  0.00      WT1  H
+ATOM   2390  H2  TIP3W1559     -15.617 -12.538  -3.982  1.00  0.00      WT1  H
+ATOM   2391  OH2 TIP3W1562     -13.757  19.577   3.304  1.00  0.00      WT1  O
+ATOM   2392  H1  TIP3W1562     -13.367  18.927   3.879  1.00  0.00      WT1  H
+ATOM   2393  H2  TIP3W1562     -13.421  20.415   3.565  1.00  0.00      WT1  H
+ATOM   2394  OH2 TIP3W1565     -11.293   9.070  10.346  1.00  0.00      WT1  O
+ATOM   2395  H1  TIP3W1565     -12.107   8.627  10.745  1.00  0.00      WT1  H
+ATOM   2396  H2  TIP3W1565     -10.719   8.309  10.225  1.00  0.00      WT1  H
+ATOM   2397  OH2 TIP3W1566      -8.142   4.257  22.865  1.00  0.00      WT1  O
+ATOM   2398  H1  TIP3W1566      -8.676   3.417  22.769  1.00  0.00      WT1  H
+ATOM   2399  H2  TIP3W1566      -8.656   4.859  22.355  1.00  0.00      WT1  H
+ATOM   2400  OH2 TIP3W1568      17.559  12.337  23.027  1.00  0.00      WT1  O
+ATOM   2401  H1  TIP3W1568      18.536  12.353  23.158  1.00  0.00      WT1  H
+ATOM   2402  H2  TIP3W1568      17.429  12.890  22.272  1.00  0.00      WT1  H
+ATOM   2403  OH2 TIP3W1569     -11.721  12.997  20.767  1.00  0.00      WT1  O
+ATOM   2404  H1  TIP3W1569     -10.955  12.642  20.357  1.00  0.00      WT1  H
+ATOM   2405  H2  TIP3W1569     -12.405  13.150  20.056  1.00  0.00      WT1  H
+ATOM   2406  OH2 TIP3W1570     -15.811  12.384  20.992  1.00  0.00      WT1  O
+ATOM   2407  H1  TIP3W1570     -16.534  12.245  20.363  1.00  0.00      WT1  H
+ATOM   2408  H2  TIP3W1570     -15.177  11.680  20.725  1.00  0.00      WT1  H
+ATOM   2409  OH2 TIP3W1576     -11.094   8.429  -2.521  1.00  0.00      WT1  O
+ATOM   2410  H1  TIP3W1576     -11.490   8.570  -1.689  1.00  0.00      WT1  H
+ATOM   2411  H2  TIP3W1576     -10.283   8.919  -2.453  1.00  0.00      WT1  H
+ATOM   2412  OH2 TIP3W1577      -7.829   9.452 -17.075  1.00  0.00      WT1  O
+ATOM   2413  H1  TIP3W1577      -7.548  10.187 -17.687  1.00  0.00      WT1  H
+ATOM   2414  H2  TIP3W1577      -8.313   8.906 -17.683  1.00  0.00      WT1  H
+ATOM   2415  OH2 TIP3W1578      -4.139  17.206 -20.899  1.00  0.00      WT1  O
+ATOM   2416  H1  TIP3W1578      -4.834  17.452 -20.222  1.00  0.00      WT1  H
+ATOM   2417  H2  TIP3W1578      -3.348  17.746 -20.569  1.00  0.00      WT1  H
+ATOM   2418  OH2 TIP3W1579       8.775  21.099  -9.957  1.00  0.00      WT1  O
+ATOM   2419  H1  TIP3W1579       8.230  21.519 -10.641  1.00  0.00      WT1  H
+ATOM   2420  H2  TIP3W1579       8.864  20.202 -10.308  1.00  0.00      WT1  H
+ATOM   2421  OH2 TIP3W1580       2.438  14.666  -2.868  1.00  0.00      WT1  O
+ATOM   2422  H1  TIP3W1580       2.925  15.366  -3.276  1.00  0.00      WT1  H
+ATOM   2423  H2  TIP3W1580       3.106  14.224  -2.359  1.00  0.00      WT1  H
+ATOM   2424  OH2 TIP3W1581     -11.011   9.521   0.849  1.00  0.00      WT1  O
+ATOM   2425  H1  TIP3W1581     -10.101   9.749   0.993  1.00  0.00      WT1  H
+ATOM   2426  H2  TIP3W1581     -11.327  10.324   0.361  1.00  0.00      WT1  H
+ATOM   2427  OH2 TIP3W1582      -5.535   3.372  -7.608  1.00  0.00      WT1  O
+ATOM   2428  H1  TIP3W1582      -6.414   3.002  -7.495  1.00  0.00      WT1  H
+ATOM   2429  H2  TIP3W1582      -4.988   2.904  -6.940  1.00  0.00      WT1  H
+ATOM   2430  OH2 TIP3W1583       4.854   2.574 -11.448  1.00  0.00      WT1  O
+ATOM   2431  H1  TIP3W1583       4.152   3.217 -11.769  1.00  0.00      WT1  H
+ATOM   2432  H2  TIP3W1583       4.481   2.130 -10.688  1.00  0.00      WT1  H
+ATOM   2433  OH2 TIP3W1586     -11.999   8.317   7.638  1.00  0.00      WT1  O
+ATOM   2434  H1  TIP3W1586     -12.351   9.172   7.806  1.00  0.00      WT1  H
+ATOM   2435  H2  TIP3W1586     -11.629   7.966   8.445  1.00  0.00      WT1  H
+ATOM   2436  OH2 TIP3W1587     -10.050  -2.968   6.228  1.00  0.00      WT1  O
+ATOM   2437  H1  TIP3W1587     -10.339  -3.607   5.525  1.00  0.00      WT1  H
+ATOM   2438  H2  TIP3W1587      -9.225  -2.752   5.874  1.00  0.00      WT1  H
+ATOM   2439  OH2 TIP3W1589     -20.988   4.648  15.394  1.00  0.00      WT1  O
+ATOM   2440  H1  TIP3W1589     -20.608   5.392  14.867  1.00  0.00      WT1  H
+ATOM   2441  H2  TIP3W1589     -20.252   4.460  16.052  1.00  0.00      WT1  H
+ATOM   2442  OH2 TIP3W1590      -9.149   4.915  16.774  1.00  0.00      WT1  O
+ATOM   2443  H1  TIP3W1590      -8.708   5.295  17.544  1.00  0.00      WT1  H
+ATOM   2444  H2  TIP3W1590      -9.047   3.941  16.888  1.00  0.00      WT1  H
+ATOM   2445  OH2 TIP3W1592     -21.422  -9.510   6.924  1.00  0.00      WT1  O
+ATOM   2446  H1  TIP3W1592     -20.594 -10.016   6.795  1.00  0.00      WT1  H
+ATOM   2447  H2  TIP3W1592     -22.080  -9.821   6.264  1.00  0.00      WT1  H
+ATOM   2448  OH2 TIP3W1593       0.341  -1.311  19.412  1.00  0.00      WT1  O
+ATOM   2449  H1  TIP3W1593       0.364  -0.988  18.502  1.00  0.00      WT1  H
+ATOM   2450  H2  TIP3W1593      -0.323  -2.082  19.390  1.00  0.00      WT1  H
+ATOM   2451  OH2 TIP3W1598      -9.698   7.981   4.206  1.00  0.00      WT1  O
+ATOM   2452  H1  TIP3W1598     -10.479   7.440   3.864  1.00  0.00      WT1  H
+ATOM   2453  H2  TIP3W1598      -9.865   8.925   3.929  1.00  0.00      WT1  H
+ATOM   2454  OH2 TIP3W1599     -18.530  12.058 -10.698  1.00  0.00      WT1  O
+ATOM   2455  H1  TIP3W1599     -18.170  12.509  -9.968  1.00  0.00      WT1  H
+ATOM   2456  H2  TIP3W1599     -17.690  11.946 -11.251  1.00  0.00      WT1  H
+ATOM   2457  OH2 TIP3W1600     -19.497   8.687  -0.614  1.00  0.00      WT1  O
+ATOM   2458  H1  TIP3W1600     -19.330   9.546  -1.074  1.00  0.00      WT1  H
+ATOM   2459  H2  TIP3W1600     -20.485   8.608  -0.589  1.00  0.00      WT1  H
+ATOM   2460  OH2 TIP3W1602      -7.785  14.777  11.808  1.00  0.00      WT1  O
+ATOM   2461  H1  TIP3W1602      -8.520  14.174  11.739  1.00  0.00      WT1  H
+ATOM   2462  H2  TIP3W1602      -7.314  14.454  12.660  1.00  0.00      WT1  H
+ATOM   2463  OH2 TIP3W1603      -8.790   0.381   5.355  1.00  0.00      WT1  O
+ATOM   2464  H1  TIP3W1603      -9.498   0.613   4.700  1.00  0.00      WT1  H
+ATOM   2465  H2  TIP3W1603      -8.375  -0.418   4.990  1.00  0.00      WT1  H
+ATOM   2466  OH2 TIP3W1604     -12.065  16.180  -7.807  1.00  0.00      WT1  O
+ATOM   2467  H1  TIP3W1604     -12.477  17.025  -7.519  1.00  0.00      WT1  H
+ATOM   2468  H2  TIP3W1604     -11.629  16.488  -8.634  1.00  0.00      WT1  H
+ATOM   2469  OH2 TIP3W1605     -14.143  18.159 -18.245  1.00  0.00      WT1  O
+ATOM   2470  H1  TIP3W1605     -14.766  18.290 -17.542  1.00  0.00      WT1  H
+ATOM   2471  H2  TIP3W1605     -13.507  17.492 -17.860  1.00  0.00      WT1  H
+ATOM   2472  OH2 TIP3W1607     -14.173  28.057  12.382  1.00  0.00      WT1  O
+ATOM   2473  H1  TIP3W1607     -13.193  27.975  12.683  1.00  0.00      WT1  H
+ATOM   2474  H2  TIP3W1607     -14.304  27.389  11.658  1.00  0.00      WT1  H
+ATOM   2475  OH2 TIP3W1608      -1.858   7.996  10.177  1.00  0.00      WT1  O
+ATOM   2476  H1  TIP3W1608      -0.941   7.681  10.092  1.00  0.00      WT1  H
+ATOM   2477  H2  TIP3W1608      -2.326   7.393   9.560  1.00  0.00      WT1  H
+ATOM   2478  OH2 TIP3W1609     -11.445  -1.923  18.474  1.00  0.00      WT1  O
+ATOM   2479  H1  TIP3W1609     -11.209  -1.622  19.388  1.00  0.00      WT1  H
+ATOM   2480  H2  TIP3W1609     -11.105  -2.816  18.454  1.00  0.00      WT1  H
+ATOM   2481  OH2 TIP3W1610       0.994   9.828  15.949  1.00  0.00      WT1  O
+ATOM   2482  H1  TIP3W1610       1.995   9.915  15.699  1.00  0.00      WT1  H
+ATOM   2483  H2  TIP3W1610       0.976   8.998  16.498  1.00  0.00      WT1  H
+ATOM   2484  OH2 TIP3W1611     -14.611 -12.377  -0.449  1.00  0.00      WT1  O
+ATOM   2485  H1  TIP3W1611     -13.954 -11.753  -0.759  1.00  0.00      WT1  H
+ATOM   2486  H2  TIP3W1611     -15.145 -11.917   0.307  1.00  0.00      WT1  H
+ATOM   2487  OH2 TIP3W1612     -18.920   3.373   9.799  1.00  0.00      WT1  O
+ATOM   2488  H1  TIP3W1612     -17.979   3.541  10.125  1.00  0.00      WT1  H
+ATOM   2489  H2  TIP3W1612     -19.111   4.129   9.219  1.00  0.00      WT1  H
+ATOM   2490  OH2 TIP3W1616     -11.333  10.066 -19.614  1.00  0.00      WT1  O
+ATOM   2491  H1  TIP3W1616     -12.081   9.490 -19.888  1.00  0.00      WT1  H
+ATOM   2492  H2  TIP3W1616     -11.396  10.847 -20.145  1.00  0.00      WT1  H
+ATOM   2493  OH2 TIP3W1617       3.576  14.041 -21.605  1.00  0.00      WT1  O
+ATOM   2494  H1  TIP3W1617       4.097  14.521 -22.301  1.00  0.00      WT1  H
+ATOM   2495  H2  TIP3W1617       4.269  13.830 -20.903  1.00  0.00      WT1  H
+ATOM   2496  OH2 TIP3W1618     -18.742  -1.027  -8.280  1.00  0.00      WT1  O
+ATOM   2497  H1  TIP3W1618     -18.073  -0.692  -8.893  1.00  0.00      WT1  H
+ATOM   2498  H2  TIP3W1618     -18.604  -1.969  -8.302  1.00  0.00      WT1  H
+ATOM   2499  OH2 TIP3W1620     -10.666  20.213  -9.499  1.00  0.00      WT1  O
+ATOM   2500  H1  TIP3W1620     -10.975  21.087  -9.429  1.00  0.00      WT1  H
+ATOM   2501  H2  TIP3W1620     -10.172  20.129  -8.718  1.00  0.00      WT1  H
+ATOM   2502  OH2 TIP3W1622     -15.595  21.763 -10.985  1.00  0.00      WT1  O
+ATOM   2503  H1  TIP3W1622     -16.473  21.624 -11.406  1.00  0.00      WT1  H
+ATOM   2504  H2  TIP3W1622     -15.387  20.894 -10.657  1.00  0.00      WT1  H
+ATOM   2505  OH2 TIP3W1623      -9.624  11.997  -4.018  1.00  0.00      WT1  O
+ATOM   2506  H1  TIP3W1623      -9.775  11.004  -4.136  1.00  0.00      WT1  H
+ATOM   2507  H2  TIP3W1623      -8.664  12.079  -4.361  1.00  0.00      WT1  H
+ATOM   2508  OH2 TIP3W1625     -19.702  11.114  -1.996  1.00  0.00      WT1  O
+ATOM   2509  H1  TIP3W1625     -20.158  11.281  -2.842  1.00  0.00      WT1  H
+ATOM   2510  H2  TIP3W1625     -20.217  11.657  -1.376  1.00  0.00      WT1  H
+ATOM   2511  OH2 TIP3W1626     -15.261   5.460  13.170  1.00  0.00      WT1  O
+ATOM   2512  H1  TIP3W1626     -16.090   5.850  13.499  1.00  0.00      WT1  H
+ATOM   2513  H2  TIP3W1626     -14.701   5.510  13.982  1.00  0.00      WT1  H
+ATOM   2514  OH2 TIP3W1627     -19.300  25.021  10.552  1.00  0.00      WT1  O
+ATOM   2515  H1  TIP3W1627     -18.526  25.578  10.522  1.00  0.00      WT1  H
+ATOM   2516  H2  TIP3W1627     -19.059  24.212  10.127  1.00  0.00      WT1  H
+ATOM   2517  OH2 TIP3W1628     -13.215  18.254  -6.459  1.00  0.00      WT1  O
+ATOM   2518  H1  TIP3W1628     -12.483  17.899  -5.887  1.00  0.00      WT1  H
+ATOM   2519  H2  TIP3W1628     -13.934  18.445  -5.835  1.00  0.00      WT1  H
+ATOM   2520  OH2 TIP3W1629     -22.037   4.967  11.079  1.00  0.00      WT1  O
+ATOM   2521  H1  TIP3W1629     -22.205   5.365  10.226  1.00  0.00      WT1  H
+ATOM   2522  H2  TIP3W1629     -21.951   4.059  10.923  1.00  0.00      WT1  H
+ATOM   2523  OH2 TIP3W1632      -7.196  21.666   8.714  1.00  0.00      WT1  O
+ATOM   2524  H1  TIP3W1632      -6.976  22.062   9.521  1.00  0.00      WT1  H
+ATOM   2525  H2  TIP3W1632      -7.925  21.052   8.875  1.00  0.00      WT1  H
+ATOM   2526  OH2 TIP3W1638       5.545   1.286 -17.782  1.00  0.00      WT1  O
+ATOM   2527  H1  TIP3W1638       5.453   0.414 -17.439  1.00  0.00      WT1  H
+ATOM   2528  H2  TIP3W1638       4.895   1.259 -18.526  1.00  0.00      WT1  H
+ATOM   2529  OH2 TIP3W1639      -6.318  18.202  -9.221  1.00  0.00      WT1  O
+ATOM   2530  H1  TIP3W1639      -5.477  17.904  -9.604  1.00  0.00      WT1  H
+ATOM   2531  H2  TIP3W1639      -6.513  19.040  -9.667  1.00  0.00      WT1  H
+ATOM   2532  OH2 TIP3W1641       5.511  16.962  -5.997  1.00  0.00      WT1  O
+ATOM   2533  H1  TIP3W1641       6.474  17.085  -6.002  1.00  0.00      WT1  H
+ATOM   2534  H2  TIP3W1641       5.263  17.393  -6.838  1.00  0.00      WT1  H
+ATOM   2535  OH2 TIP3W1642     -20.584   0.282   3.663  1.00  0.00      WT1  O
+ATOM   2536  H1  TIP3W1642     -19.936   0.849   4.243  1.00  0.00      WT1  H
+ATOM   2537  H2  TIP3W1642     -20.802   0.885   2.954  1.00  0.00      WT1  H
+ATOM   2538  OH2 TIP3W1643     -17.012   0.725  -6.480  1.00  0.00      WT1  O
+ATOM   2539  H1  TIP3W1643     -17.462  -0.078  -6.181  1.00  0.00      WT1  H
+ATOM   2540  H2  TIP3W1643     -17.507   1.379  -5.988  1.00  0.00      WT1  H
+ATOM   2541  OH2 TIP3W1644      12.143  26.520   2.661  1.00  0.00      WT1  O
+ATOM   2542  H1  TIP3W1644      12.656  27.045   3.264  1.00  0.00      WT1  H
+ATOM   2543  H2  TIP3W1644      12.745  26.203   1.984  1.00  0.00      WT1  H
+ATOM   2544  OH2 TIP3W1645     -12.565  20.251 -13.944  1.00  0.00      WT1  O
+ATOM   2545  H1  TIP3W1645     -13.233  19.514 -14.081  1.00  0.00      WT1  H
+ATOM   2546  H2  TIP3W1645     -11.710  19.840 -13.970  1.00  0.00      WT1  H
+ATOM   2547  OH2 TIP3W1646     -13.944  14.912   7.202  1.00  0.00      WT1  O
+ATOM   2548  H1  TIP3W1646     -14.065  15.578   6.531  1.00  0.00      WT1  H
+ATOM   2549  H2  TIP3W1646     -14.900  14.711   7.394  1.00  0.00      WT1  H
+ATOM   2550  OH2 TIP3W1647     -16.607  14.544  -3.289  1.00  0.00      WT1  O
+ATOM   2551  H1  TIP3W1647     -16.024  14.283  -3.992  1.00  0.00      WT1  H
+ATOM   2552  H2  TIP3W1647     -16.251  14.165  -2.559  1.00  0.00      WT1  H
+ATOM   2553  OH2 TIP3W1648     -18.988  30.131  -1.680  1.00  0.00      WT1  O
+ATOM   2554  H1  TIP3W1648     -18.788  31.076  -1.437  1.00  0.00      WT1  H
+ATOM   2555  H2  TIP3W1648     -19.766  30.234  -2.276  1.00  0.00      WT1  H
+ATOM   2556  OH2 TIP3W1649      -9.364  27.800   8.899  1.00  0.00      WT1  O
+ATOM   2557  H1  TIP3W1649      -9.319  27.333   8.045  1.00  0.00      WT1  H
+ATOM   2558  H2  TIP3W1649      -9.089  27.140   9.528  1.00  0.00      WT1  H
+ATOM   2559  OH2 TIP3W1651     -19.107  14.811   6.489  1.00  0.00      WT1  O
+ATOM   2560  H1  TIP3W1651     -19.436  14.027   6.151  1.00  0.00      WT1  H
+ATOM   2561  H2  TIP3W1651     -18.594  15.236   5.763  1.00  0.00      WT1  H
+ATOM   2562  OH2 TIP3W1653     -16.654  27.201  13.918  1.00  0.00      WT1  O
+ATOM   2563  H1  TIP3W1653     -16.003  27.767  13.567  1.00  0.00      WT1  H
+ATOM   2564  H2  TIP3W1653     -16.123  26.660  14.539  1.00  0.00      WT1  H
+ATOM   2565  OH2 TIP3W1655     -13.306   2.852  22.975  1.00  0.00      WT1  O
+ATOM   2566  H1  TIP3W1655     -14.181   3.064  22.810  1.00  0.00      WT1  H
+ATOM   2567  H2  TIP3W1655     -13.058   2.161  22.326  1.00  0.00      WT1  H
+ATOM   2568  OH2 TIP3W1656     -20.920  17.388 -19.909  1.00  0.00      WT1  O
+ATOM   2569  H1  TIP3W1656     -20.050  17.615 -19.605  1.00  0.00      WT1  H
+ATOM   2570  H2  TIP3W1656     -20.820  16.653 -20.549  1.00  0.00      WT1  H
+ATOM   2571  OH2 TIP3W1658      -5.059   8.469 -21.599  1.00  0.00      WT1  O
+ATOM   2572  H1  TIP3W1658      -5.858   9.011 -21.854  1.00  0.00      WT1  H
+ATOM   2573  H2  TIP3W1658      -4.391   8.615 -22.276  1.00  0.00      WT1  H
+ATOM   2574  OH2 TIP3W1659      -4.261  23.981 -14.352  1.00  0.00      WT1  O
+ATOM   2575  H1  TIP3W1659      -3.787  24.894 -14.399  1.00  0.00      WT1  H
+ATOM   2576  H2  TIP3W1659      -4.647  24.029 -13.496  1.00  0.00      WT1  H
+ATOM   2577  OH2 TIP3W1661     -10.762  31.054 -19.062  1.00  0.00      WT1  O
+ATOM   2578  H1  TIP3W1661     -10.355  30.471 -18.392  1.00  0.00      WT1  H
+ATOM   2579  H2  TIP3W1661     -10.802  31.900 -18.635  1.00  0.00      WT1  H
+ATOM   2580  OH2 TIP3W1663      -7.464  26.072  -4.085  1.00  0.00      WT1  O
+ATOM   2581  H1  TIP3W1663      -8.151  26.045  -3.381  1.00  0.00      WT1  H
+ATOM   2582  H2  TIP3W1663      -7.344  25.103  -4.334  1.00  0.00      WT1  H
+ATOM   2583  OH2 TIP3W1664     -18.070  21.982  -2.832  1.00  0.00      WT1  O
+ATOM   2584  H1  TIP3W1664     -18.474  21.869  -2.000  1.00  0.00      WT1  H
+ATOM   2585  H2  TIP3W1664     -18.847  21.879  -3.404  1.00  0.00      WT1  H
+ATOM   2586  OH2 TIP3W1666       9.195   8.132  -4.524  1.00  0.00      WT1  O
+ATOM   2587  H1  TIP3W1666      10.121   8.046  -4.877  1.00  0.00      WT1  H
+ATOM   2588  H2  TIP3W1666       8.625   7.961  -5.281  1.00  0.00      WT1  H
+ATOM   2589  OH2 TIP3W1667      -8.973  19.934  -6.914  1.00  0.00      WT1  O
+ATOM   2590  H1  TIP3W1667      -8.849  18.970  -7.091  1.00  0.00      WT1  H
+ATOM   2591  H2  TIP3W1667      -8.149  20.239  -6.530  1.00  0.00      WT1  H
+ATOM   2592  OH2 TIP3W1668     -12.095  19.835   8.190  1.00  0.00      WT1  O
+ATOM   2593  H1  TIP3W1668     -11.845  18.961   8.433  1.00  0.00      WT1  H
+ATOM   2594  H2  TIP3W1668     -12.859  20.079   8.821  1.00  0.00      WT1  H
+ATOM   2595  OH2 TIP3W1670     -11.669 -25.768   5.173  1.00  0.00      WT1  O
+ATOM   2596  H1  TIP3W1670     -10.945 -25.932   4.514  1.00  0.00      WT1  H
+ATOM   2597  H2  TIP3W1670     -11.447 -26.391   5.862  1.00  0.00      WT1  H
+ATOM   2598  OH2 TIP3W1671     -11.355  14.572  13.871  1.00  0.00      WT1  O
+ATOM   2599  H1  TIP3W1671     -10.597  14.920  14.374  1.00  0.00      WT1  H
+ATOM   2600  H2  TIP3W1671     -12.002  14.363  14.579  1.00  0.00      WT1  H
+ATOM   2601  OH2 TIP3W1681       1.509  15.721 -16.252  1.00  0.00      WT1  O
+ATOM   2602  H1  TIP3W1681       0.865  16.407 -16.247  1.00  0.00      WT1  H
+ATOM   2603  H2  TIP3W1681       1.035  15.045 -16.697  1.00  0.00      WT1  H
+ATOM   2604  OH2 TIP3W1683     -11.014  17.383  -4.979  1.00  0.00      WT1  O
+ATOM   2605  H1  TIP3W1683     -10.877  17.922  -4.165  1.00  0.00      WT1  H
+ATOM   2606  H2  TIP3W1683     -10.663  16.470  -4.806  1.00  0.00      WT1  H
+ATOM   2607  OH2 TIP3W1686      -7.706  12.603  -7.845  1.00  0.00      WT1  O
+ATOM   2608  H1  TIP3W1686      -6.848  12.498  -8.122  1.00  0.00      WT1  H
+ATOM   2609  H2  TIP3W1686      -7.695  12.050  -7.057  1.00  0.00      WT1  H
+ATOM   2610  OH2 TIP3W1687     -15.163  26.618  -1.785  1.00  0.00      WT1  O
+ATOM   2611  H1  TIP3W1687     -15.793  25.860  -2.095  1.00  0.00      WT1  H
+ATOM   2612  H2  TIP3W1687     -15.703  27.388  -1.857  1.00  0.00      WT1  H
+ATOM   2613  OH2 TIP3W1688      -5.396  24.610 -18.634  1.00  0.00      WT1  O
+ATOM   2614  H1  TIP3W1688      -5.385  25.186 -19.395  1.00  0.00      WT1  H
+ATOM   2615  H2  TIP3W1688      -5.965  23.844 -18.947  1.00  0.00      WT1  H
+ATOM   2616  OH2 TIP3W1689     -10.369  31.806  -4.707  1.00  0.00      WT1  O
+ATOM   2617  H1  TIP3W1689     -11.281  31.768  -4.418  1.00  0.00      WT1  H
+ATOM   2618  H2  TIP3W1689     -10.000  31.877  -3.809  1.00  0.00      WT1  H
+ATOM   2619  OH2 TIP3W1691     -17.956  16.880  -2.199  1.00  0.00      WT1  O
+ATOM   2620  H1  TIP3W1691     -17.464  16.083  -1.919  1.00  0.00      WT1  H
+ATOM   2621  H2  TIP3W1691     -17.498  17.087  -3.020  1.00  0.00      WT1  H
+ATOM   2622  OH2 TIP3W1692      -9.893 -31.077  12.268  1.00  0.00      WT1  O
+ATOM   2623  H1  TIP3W1692      -9.232 -30.530  11.821  1.00  0.00      WT1  H
+ATOM   2624  H2  TIP3W1692      -9.451 -31.332  13.123  1.00  0.00      WT1  H
+ATOM   2625  OH2 TIP3W1693     -13.627  16.951   9.403  1.00  0.00      WT1  O
+ATOM   2626  H1  TIP3W1693     -13.379  16.317   8.764  1.00  0.00      WT1  H
+ATOM   2627  H2  TIP3W1693     -13.012  16.638  10.103  1.00  0.00      WT1  H
+ATOM   2628  OH2 TIP3W1695       2.037  14.389  16.054  1.00  0.00      WT1  O
+ATOM   2629  H1  TIP3W1695       2.263  14.503  15.126  1.00  0.00      WT1  H
+ATOM   2630  H2  TIP3W1695       2.629  14.946  16.466  1.00  0.00      WT1  H
+ATOM   2631  OH2 TIP3W1701     -10.112  18.777 -14.152  1.00  0.00      WT1  O
+ATOM   2632  H1  TIP3W1701      -9.272  19.245 -14.175  1.00  0.00      WT1  H
+ATOM   2633  H2  TIP3W1701      -9.841  17.877 -14.354  1.00  0.00      WT1  H
+ATOM   2634  OH2 TIP3W1702     -15.888  25.156 -14.402  1.00  0.00      WT1  O
+ATOM   2635  H1  TIP3W1702     -15.079  24.884 -14.835  1.00  0.00      WT1  H
+ATOM   2636  H2  TIP3W1702     -15.614  25.554 -13.587  1.00  0.00      WT1  H
+ATOM   2637  OH2 TIP3W1704      -6.578  23.883 -22.048  1.00  0.00      WT1  O
+ATOM   2638  H1  TIP3W1704      -6.501  23.259 -22.853  1.00  0.00      WT1  H
+ATOM   2639  H2  TIP3W1704      -6.824  23.241 -21.339  1.00  0.00      WT1  H
+ATOM   2640  OH2 TIP3W1706     -20.429  19.159  -6.920  1.00  0.00      WT1  O
+ATOM   2641  H1  TIP3W1706     -20.327  18.201  -7.353  1.00  0.00      WT1  H
+ATOM   2642  H2  TIP3W1706     -20.014  19.748  -7.512  1.00  0.00      WT1  H
+ATOM   2643  OH2 TIP3W1707     -10.473 -31.486 -18.252  1.00  0.00      WT1  O
+ATOM   2644  H1  TIP3W1707      -9.767 -31.772 -17.632  1.00  0.00      WT1  H
+ATOM   2645  H2  TIP3W1707     -10.772 -30.511 -17.971  1.00  0.00      WT1  H
+ATOM   2646  OH2 TIP3W1708      11.054  18.650 -10.088  1.00  0.00      WT1  O
+ATOM   2647  H1  TIP3W1708      10.768  18.451 -11.014  1.00  0.00      WT1  H
+ATOM   2648  H2  TIP3W1708      11.854  19.215 -10.166  1.00  0.00      WT1  H
+ATOM   2649  OH2 TIP3W1709      -2.167  29.278  13.871  1.00  0.00      WT1  O
+ATOM   2650  H1  TIP3W1709      -2.670  28.479  14.246  1.00  0.00      WT1  H
+ATOM   2651  H2  TIP3W1709      -1.414  29.435  14.535  1.00  0.00      WT1  H
+ATOM   2652  OH2 TIP3W1711     -15.984 -26.591  20.803  1.00  0.00      WT1  O
+ATOM   2653  H1  TIP3W1711     -15.465 -25.980  21.299  1.00  0.00      WT1  H
+ATOM   2654  H2  TIP3W1711     -15.405 -27.338  20.532  1.00  0.00      WT1  H
+ATOM   2655  OH2 TIP3W1713     -11.440  27.472  14.735  1.00  0.00      WT1  O
+ATOM   2656  H1  TIP3W1713     -11.202  27.550  15.715  1.00  0.00      WT1  H
+ATOM   2657  H2  TIP3W1713     -12.008  26.703  14.601  1.00  0.00      WT1  H
+ATOM   2658  OH2 TIP3W1718     -17.071 -27.878   9.276  1.00  0.00      WT1  O
+ATOM   2659  H1  TIP3W1718     -17.983 -27.543   9.365  1.00  0.00      WT1  H
+ATOM   2660  H2  TIP3W1718     -17.104 -28.152   8.403  1.00  0.00      WT1  H
+ATOM   2661  OH2 TIP3W1719      -8.710  20.033  16.510  1.00  0.00      WT1  O
+ATOM   2662  H1  TIP3W1719      -8.241  19.211  16.274  1.00  0.00      WT1  H
+ATOM   2663  H2  TIP3W1719      -9.415  20.159  15.784  1.00  0.00      WT1  H
+ATOM   2664  OH2 TIP3W1722      -5.781 -23.701  18.507  1.00  0.00      WT1  O
+ATOM   2665  H1  TIP3W1722      -6.190 -22.853  18.490  1.00  0.00      WT1  H
+ATOM   2666  H2  TIP3W1722      -5.614 -23.917  17.558  1.00  0.00      WT1  H
+ATOM   2667  OH2 TIP3W1723     -13.389 -28.032  -7.230  1.00  0.00      WT1  O
+ATOM   2668  H1  TIP3W1723     -13.423 -28.817  -7.807  1.00  0.00      WT1  H
+ATOM   2669  H2  TIP3W1723     -14.070 -28.240  -6.590  1.00  0.00      WT1  H
+ATOM   2670  OH2 TIP3W1725     -20.165 -28.632 -18.136  1.00  0.00      WT1  O
+ATOM   2671  H1  TIP3W1725     -19.902 -29.473 -18.542  1.00  0.00      WT1  H
+ATOM   2672  H2  TIP3W1725     -19.367 -28.067 -18.146  1.00  0.00      WT1  H
+ATOM   2673  OH2 TIP3W1727      -4.212 -25.836   1.110  1.00  0.00      WT1  O
+ATOM   2674  H1  TIP3W1727      -4.956 -25.582   0.516  1.00  0.00      WT1  H
+ATOM   2675  H2  TIP3W1727      -4.613 -26.576   1.666  1.00  0.00      WT1  H
+ATOM   2676  OH2 TIP3W1728     -17.650  28.165 -11.104  1.00  0.00      WT1  O
+ATOM   2677  H1  TIP3W1728     -17.622  29.122 -10.983  1.00  0.00      WT1  H
+ATOM   2678  H2  TIP3W1728     -16.724  28.057 -11.503  1.00  0.00      WT1  H
+ATOM   2679  OH2 TIP3W1729     -15.792 -25.532  -0.197  1.00  0.00      WT1  O
+ATOM   2680  H1  TIP3W1729     -15.420 -24.592  -0.101  1.00  0.00      WT1  H
+ATOM   2681  H2  TIP3W1729     -16.752 -25.378  -0.158  1.00  0.00      WT1  H
+ATOM   2682  OH2 TIP3W1730     -11.068 -30.266  -8.359  1.00  0.00      WT1  O
+ATOM   2683  H1  TIP3W1730     -11.230 -29.638  -9.093  1.00  0.00      WT1  H
+ATOM   2684  H2  TIP3W1730     -10.241 -30.680  -8.611  1.00  0.00      WT1  H
+ATOM   2685  OH2 TIP3W1731      -4.885  28.869  -3.339  1.00  0.00      WT1  O
+ATOM   2686  H1  TIP3W1731      -5.537  28.285  -2.983  1.00  0.00      WT1  H
+ATOM   2687  H2  TIP3W1731      -4.917  28.603  -4.289  1.00  0.00      WT1  H
+ATOM   2688  OH2 TIP3W1732     -15.707  26.983  18.366  1.00  0.00      WT1  O
+ATOM   2689  H1  TIP3W1732     -16.467  26.921  17.655  1.00  0.00      WT1  H
+ATOM   2690  H2  TIP3W1732     -16.044  26.320  19.018  1.00  0.00      WT1  H
+ATOM   2691  OH2 TIP3W1733     -19.412 -30.823  -6.218  1.00  0.00      WT1  O
+ATOM   2692  H1  TIP3W1733     -20.216 -30.330  -6.384  1.00  0.00      WT1  H
+ATOM   2693  H2  TIP3W1733     -19.316 -31.446  -6.942  1.00  0.00      WT1  H
+ATOM   2694  OH2 TIP3W1734       0.488  26.001   2.270  1.00  0.00      WT1  O
+ATOM   2695  H1  TIP3W1734       0.688  25.257   1.657  1.00  0.00      WT1  H
+ATOM   2696  H2  TIP3W1734      -0.450  26.033   2.379  1.00  0.00      WT1  H
+ATOM   2697  OH2 TIP3W1735       0.997 -22.731  13.373  1.00  0.00      WT1  O
+ATOM   2698  H1  TIP3W1735       0.537 -22.209  12.731  1.00  0.00      WT1  H
+ATOM   2699  H2  TIP3W1735       1.440 -23.358  12.846  1.00  0.00      WT1  H
+ATOM   2700  OH2 TIP3W1737     -19.949  17.432  14.415  1.00  0.00      WT1  O
+ATOM   2701  H1  TIP3W1737     -19.262  17.120  15.004  1.00  0.00      WT1  H
+ATOM   2702  H2  TIP3W1737     -20.219  18.305  14.818  1.00  0.00      WT1  H
+ATOM   2703  OH2 TIP3W1738      -7.941  29.402  -4.956  1.00  0.00      WT1  O
+ATOM   2704  H1  TIP3W1738      -8.331  30.065  -5.508  1.00  0.00      WT1  H
+ATOM   2705  H2  TIP3W1738      -8.388  29.558  -4.104  1.00  0.00      WT1  H
+ATOM   2706  OH2 TIP3W1744      -2.767 -31.222 -16.773  1.00  0.00      WT1  O
+ATOM   2707  H1  TIP3W1744      -2.232 -30.764 -17.442  1.00  0.00      WT1  H
+ATOM   2708  H2  TIP3W1744      -2.819 -32.175 -17.095  1.00  0.00      WT1  H
+ATOM   2709  OH2 TIP3W1746     -11.738 -22.336  -4.563  1.00  0.00      WT1  O
+ATOM   2710  H1  TIP3W1746     -12.241 -21.930  -5.287  1.00  0.00      WT1  H
+ATOM   2711  H2  TIP3W1746     -10.923 -21.856  -4.556  1.00  0.00      WT1  H
+ATOM   2712  OH2 TIP3W1749      -4.716  23.546  -3.682  1.00  0.00      WT1  O
+ATOM   2713  H1  TIP3W1749      -4.426  22.647  -3.973  1.00  0.00      WT1  H
+ATOM   2714  H2  TIP3W1749      -5.659  23.454  -3.896  1.00  0.00      WT1  H
+ATOM   2715  OH2 TIP3W1750     -15.525  -7.435 -20.651  1.00  0.00      WT1  O
+ATOM   2716  H1  TIP3W1750     -14.601  -7.147 -20.757  1.00  0.00      WT1  H
+ATOM   2717  H2  TIP3W1750     -15.435  -8.404 -20.749  1.00  0.00      WT1  H
+ATOM   2718  OH2 TIP3W1751     -18.485  18.384 -22.194  1.00  0.00      WT1  O
+ATOM   2719  H1  TIP3W1751     -18.276  18.005 -21.352  1.00  0.00      WT1  H
+ATOM   2720  H2  TIP3W1751     -18.641  17.625 -22.798  1.00  0.00      WT1  H
+ATOM   2721  OH2 TIP3W1752     -10.517 -23.641  -0.112  1.00  0.00      WT1  O
+ATOM   2722  H1  TIP3W1752     -10.563 -23.117   0.694  1.00  0.00      WT1  H
+ATOM   2723  H2  TIP3W1752     -10.996 -24.451   0.206  1.00  0.00      WT1  H
+ATOM   2724  OH2 TIP3W1755      -1.502 -29.139  11.161  1.00  0.00      WT1  O
+ATOM   2725  H1  TIP3W1755      -2.154 -29.641  10.650  1.00  0.00      WT1  H
+ATOM   2726  H2  TIP3W1755      -1.721 -29.316  12.031  1.00  0.00      WT1  H
+ATOM   2727  OH2 TIP3W1757     -13.872 -21.553   3.146  1.00  0.00      WT1  O
+ATOM   2728  H1  TIP3W1757     -12.895 -21.847   3.170  1.00  0.00      WT1  H
+ATOM   2729  H2  TIP3W1757     -14.187 -21.596   4.093  1.00  0.00      WT1  H
+ATOM   2730  OH2 TIP3W1764     -17.445 -30.796 -22.695  1.00  0.00      WT1  O
+ATOM   2731  H1  TIP3W1764     -17.889 -31.297 -21.960  1.00  0.00      WT1  H
+ATOM   2732  H2  TIP3W1764     -16.555 -31.105 -22.608  1.00  0.00      WT1  H
+ATOM   2733  OH2 TIP3W1766      -4.655 -18.035 -11.600  1.00  0.00      WT1  O
+ATOM   2734  H1  TIP3W1766      -5.576 -17.983 -11.907  1.00  0.00      WT1  H
+ATOM   2735  H2  TIP3W1766      -4.660 -17.451 -10.795  1.00  0.00      WT1  H
+ATOM   2736  OH2 TIP3W1767      -0.161  26.638 -17.722  1.00  0.00      WT1  O
+ATOM   2737  H1  TIP3W1767      -1.093  26.686 -17.805  1.00  0.00      WT1  H
+ATOM   2738  H2  TIP3W1767       0.126  27.399 -18.175  1.00  0.00      WT1  H
+ATOM   2739  OH2 TIP3W1769     -22.018  30.996  -8.775  1.00  0.00      WT1  O
+ATOM   2740  H1  TIP3W1769     -22.365  30.283  -9.333  1.00  0.00      WT1  H
+ATOM   2741  H2  TIP3W1769     -21.481  30.534  -8.102  1.00  0.00      WT1  H
+ATOM   2742  OH2 TIP3W1770      -5.918  31.394  -2.707  1.00  0.00      WT1  O
+ATOM   2743  H1  TIP3W1770      -5.599  30.465  -2.827  1.00  0.00      WT1  H
+ATOM   2744  H2  TIP3W1770      -5.939  31.530  -1.780  1.00  0.00      WT1  H
+ATOM   2745  OH2 TIP3W1771     -20.077 -28.902 -10.284  1.00  0.00      WT1  O
+ATOM   2746  H1  TIP3W1771     -20.472 -28.269 -10.879  1.00  0.00      WT1  H
+ATOM   2747  H2  TIP3W1771     -19.871 -29.695 -10.811  1.00  0.00      WT1  H
+ATOM   2748  OH2 TIP3W1772      -8.686 -31.141   8.431  1.00  0.00      WT1  O
+ATOM   2749  H1  TIP3W1772      -7.954 -31.738   8.648  1.00  0.00      WT1  H
+ATOM   2750  H2  TIP3W1772      -8.319 -30.665   7.637  1.00  0.00      WT1  H
+ATOM   2751  OH2 TIP3W1773      -8.232 -31.055  -9.190  1.00  0.00      WT1  O
+ATOM   2752  H1  TIP3W1773      -7.892 -31.784  -8.629  1.00  0.00      WT1  H
+ATOM   2753  H2  TIP3W1773      -8.013 -30.212  -8.768  1.00  0.00      WT1  H
+ATOM   2754  OH2 TIP3W1774      -4.057  29.097   4.640  1.00  0.00      WT1  O
+ATOM   2755  H1  TIP3W1774      -3.272  28.615   4.358  1.00  0.00      WT1  H
+ATOM   2756  H2  TIP3W1774      -3.745  30.052   4.612  1.00  0.00      WT1  H
+ATOM   2757  OH2 TIP3W1775     -20.673 -31.001   4.474  1.00  0.00      WT1  O
+ATOM   2758  H1  TIP3W1775     -20.865 -30.980   5.443  1.00  0.00      WT1  H
+ATOM   2759  H2  TIP3W1775     -20.247 -30.108   4.380  1.00  0.00      WT1  H
+ATOM   2760  OH2 TIP3W1776     -15.578 -27.883  13.567  1.00  0.00      WT1  O
+ATOM   2761  H1  TIP3W1776     -16.316 -27.347  13.894  1.00  0.00      WT1  H
+ATOM   2762  H2  TIP3W1776     -14.841 -27.396  13.941  1.00  0.00      WT1  H
+ATOM   2763  OH2 TIP3W1777     -20.239  31.227   5.958  1.00  0.00      WT1  O
+ATOM   2764  H1  TIP3W1777     -19.751  31.594   6.692  1.00  0.00      WT1  H
+ATOM   2765  H2  TIP3W1777     -20.882  30.665   6.382  1.00  0.00      WT1  H
+ATOM   2766  OH2 TIP3W1778     -20.148 -26.403  12.906  1.00  0.00      WT1  O
+ATOM   2767  H1  TIP3W1778     -20.617 -26.882  13.559  1.00  0.00      WT1  H
+ATOM   2768  H2  TIP3W1778     -20.854 -26.389  12.197  1.00  0.00      WT1  H
+ATOM   2769  OH2 TIP3W1780      -3.803  30.158  17.116  1.00  0.00      WT1  O
+ATOM   2770  H1  TIP3W1780      -3.664  30.257  18.093  1.00  0.00      WT1  H
+ATOM   2771  H2  TIP3W1780      -3.013  30.624  16.769  1.00  0.00      WT1  H
+ATOM   2772  OH2 TIP3W1784      -9.282  24.571 -21.600  1.00  0.00      WT1  O
+ATOM   2773  H1  TIP3W1784      -8.563  24.528 -22.276  1.00  0.00      WT1  H
+ATOM   2774  H2  TIP3W1784      -9.313  25.471 -21.328  1.00  0.00      WT1  H
+ATOM   2775  OH2 TIP3W1785     -16.815  22.218  -7.723  1.00  0.00      WT1  O
+ATOM   2776  H1  TIP3W1785     -17.288  22.018  -8.488  1.00  0.00      WT1  H
+ATOM   2777  H2  TIP3W1785     -17.508  22.425  -7.115  1.00  0.00      WT1  H
+ATOM   2778  OH2 TIP3W1788      -8.008  -8.918  -5.344  1.00  0.00      WT1  O
+ATOM   2779  H1  TIP3W1788      -7.110  -9.140  -5.333  1.00  0.00      WT1  H
+ATOM   2780  H2  TIP3W1788      -8.227  -8.923  -4.423  1.00  0.00      WT1  H
+ATOM   2781  OH2 TIP3W1789     -17.125 -25.653 -21.251  1.00  0.00      WT1  O
+ATOM   2782  H1  TIP3W1789     -16.174 -25.780 -21.176  1.00  0.00      WT1  H
+ATOM   2783  H2  TIP3W1789     -17.377 -26.451 -21.760  1.00  0.00      WT1  H
+ATOM   2784  OH2 TIP3W1790      -4.523 -17.970  -6.282  1.00  0.00      WT1  O
+ATOM   2785  H1  TIP3W1790      -3.847 -18.519  -5.821  1.00  0.00      WT1  H
+ATOM   2786  H2  TIP3W1790      -5.402 -18.430  -6.236  1.00  0.00      WT1  H
+ATOM   2787  OH2 TIP3W1791     -12.859  31.558 -15.489  1.00  0.00      WT1  O
+ATOM   2788  H1  TIP3W1791     -13.630  30.980 -15.426  1.00  0.00      WT1  H
+ATOM   2789  H2  TIP3W1791     -13.081  32.066 -16.235  1.00  0.00      WT1  H
+ATOM   2790  OH2 TIP3W1793      -5.759  27.613  -5.740  1.00  0.00      WT1  O
+ATOM   2791  H1  TIP3W1793      -6.392  27.005  -5.283  1.00  0.00      WT1  H
+ATOM   2792  H2  TIP3W1793      -6.230  28.461  -5.870  1.00  0.00      WT1  H
+ATOM   2793  OH2 TIP3W1794      -7.287 -31.036   1.537  1.00  0.00      WT1  O
+ATOM   2794  H1  TIP3W1794      -7.730 -30.692   0.755  1.00  0.00      WT1  H
+ATOM   2795  H2  TIP3W1794      -6.358 -30.880   1.333  1.00  0.00      WT1  H
+ATOM   2796  OH2 TIP3W1795      -8.485 -30.505  -0.878  1.00  0.00      WT1  O
+ATOM   2797  H1  TIP3W1795      -7.700 -30.009  -1.192  1.00  0.00      WT1  H
+ATOM   2798  H2  TIP3W1795      -8.478 -31.366  -1.381  1.00  0.00      WT1  H
+ATOM   2799  OH2 TIP3W1796      -1.578 -27.346  -4.737  1.00  0.00      WT1  O
+ATOM   2800  H1  TIP3W1796      -2.202 -27.386  -3.987  1.00  0.00      WT1  H
+ATOM   2801  H2  TIP3W1796      -1.078 -28.197  -4.567  1.00  0.00      WT1  H
+ATOM   2802  OH2 TIP3W1797     -11.926  28.904   9.033  1.00  0.00      WT1  O
+ATOM   2803  H1  TIP3W1797     -11.133  28.513   8.631  1.00  0.00      WT1  H
+ATOM   2804  H2  TIP3W1797     -11.741  28.811   9.972  1.00  0.00      WT1  H
+ATOM   2805  OH2 TIP3W1798      -8.466 -13.410  10.707  1.00  0.00      WT1  O
+ATOM   2806  H1  TIP3W1798      -9.311 -13.219  11.133  1.00  0.00      WT1  H
+ATOM   2807  H2  TIP3W1798      -7.898 -12.610  10.964  1.00  0.00      WT1  H
+ATOM   2808  OH2 TIP3W1799      -6.221  26.571   4.147  1.00  0.00      WT1  O
+ATOM   2809  H1  TIP3W1799      -6.875  25.867   4.289  1.00  0.00      WT1  H
+ATOM   2810  H2  TIP3W1799      -5.583  26.391   4.845  1.00  0.00      WT1  H
+ATOM   2811  OH2 TIP3W1808       2.348 -22.288   0.394  1.00  0.00      WT1  O
+ATOM   2812  H1  TIP3W1808       2.538 -23.028   0.931  1.00  0.00      WT1  H
+ATOM   2813  H2  TIP3W1808       1.671 -21.868   0.875  1.00  0.00      WT1  H
+ATOM   2814  OH2 TIP3W1810       8.081 -10.930 -21.762  1.00  0.00      WT1  O
+ATOM   2815  H1  TIP3W1810       8.014 -10.324 -20.975  1.00  0.00      WT1  H
+ATOM   2816  H2  TIP3W1810       7.142 -11.164 -21.920  1.00  0.00      WT1  H
+ATOM   2817  OH2 TIP3W1811       8.081 -27.405 -15.305  1.00  0.00      WT1  O
+ATOM   2818  H1  TIP3W1811       7.421 -26.755 -15.636  1.00  0.00      WT1  H
+ATOM   2819  H2  TIP3W1811       8.818 -27.277 -15.948  1.00  0.00      WT1  H
+ATOM   2820  OH2 TIP3W1812     -17.143 -22.951   5.607  1.00  0.00      WT1  O
+ATOM   2821  H1  TIP3W1812     -17.957 -22.464   5.447  1.00  0.00      WT1  H
+ATOM   2822  H2  TIP3W1812     -17.459 -23.694   6.102  1.00  0.00      WT1  H
+ATOM   2823  OH2 TIP3W1813     -16.444 -20.549  -7.142  1.00  0.00      WT1  O
+ATOM   2824  H1  TIP3W1813     -16.824 -19.765  -7.519  1.00  0.00      WT1  H
+ATOM   2825  H2  TIP3W1813     -17.020 -21.261  -7.533  1.00  0.00      WT1  H
+ATOM   2826  OH2 TIP3W1814     -11.399 -13.303  -4.513  1.00  0.00      WT1  O
+ATOM   2827  H1  TIP3W1814     -10.557 -13.841  -4.331  1.00  0.00      WT1  H
+ATOM   2828  H2  TIP3W1814     -12.012 -13.634  -3.830  1.00  0.00      WT1  H
+ATOM   2829  OH2 TIP3W1815     -14.655 -12.672   4.811  1.00  0.00      WT1  O
+ATOM   2830  H1  TIP3W1815     -15.356 -12.450   4.197  1.00  0.00      WT1  H
+ATOM   2831  H2  TIP3W1815     -14.743 -12.011   5.559  1.00  0.00      WT1  H
+ATOM   2832  OH2 TIP3W1816     -12.681  -7.959  -2.010  1.00  0.00      WT1  O
+ATOM   2833  H1  TIP3W1816     -12.132  -8.038  -1.180  1.00  0.00      WT1  H
+ATOM   2834  H2  TIP3W1816     -13.490  -8.420  -1.826  1.00  0.00      WT1  H
+ATOM   2835  OH2 TIP3W1817      -3.435 -20.640  13.417  1.00  0.00      WT1  O
+ATOM   2836  H1  TIP3W1817      -4.217 -20.820  14.005  1.00  0.00      WT1  H
+ATOM   2837  H2  TIP3W1817      -3.870 -20.633  12.537  1.00  0.00      WT1  H
+ATOM   2838  OH2 TIP3W1818     -15.326 -27.799  17.810  1.00  0.00      WT1  O
+ATOM   2839  H1  TIP3W1818     -15.120 -27.338  16.987  1.00  0.00      WT1  H
+ATOM   2840  H2  TIP3W1818     -14.577 -27.486  18.344  1.00  0.00      WT1  H
+ATOM   2841  OH2 TIP3W1819     -16.095 -22.785  22.160  1.00  0.00      WT1  O
+ATOM   2842  H1  TIP3W1819     -16.715 -22.609  22.922  1.00  0.00      WT1  H
+ATOM   2843  H2  TIP3W1819     -16.717 -23.272  21.520  1.00  0.00      WT1  H
+ATOM   2844  OH2 TIP3W1820     -13.785 -29.073   6.415  1.00  0.00      WT1  O
+ATOM   2845  H1  TIP3W1820     -13.804 -30.022   6.594  1.00  0.00      WT1  H
+ATOM   2846  H2  TIP3W1820     -13.073 -28.990   5.799  1.00  0.00      WT1  H
+ATOM   2847  OH2 TIP3W1821      -6.646 -21.371  12.830  1.00  0.00      WT1  O
+ATOM   2848  H1  TIP3W1821      -6.173 -21.744  12.053  1.00  0.00      WT1  H
+ATOM   2849  H2  TIP3W1821      -6.237 -21.904  13.478  1.00  0.00      WT1  H
+ATOM   2850  OH2 TIP3W1824      -0.063 -30.249 -21.696  1.00  0.00      WT1  O
+ATOM   2851  H1  TIP3W1824      -0.154 -30.335 -22.648  1.00  0.00      WT1  H
+ATOM   2852  H2  TIP3W1824      -0.468 -31.086 -21.333  1.00  0.00      WT1  H
+ATOM   2853  OH2 TIP3W1829     -10.806 -18.898 -22.211  1.00  0.00      WT1  O
+ATOM   2854  H1  TIP3W1829     -10.275 -18.985 -21.400  1.00  0.00      WT1  H
+ATOM   2855  H2  TIP3W1829     -10.207 -18.591 -22.894  1.00  0.00      WT1  H
+ATOM   2856  OH2 TIP3W1830      -9.176 -18.611 -19.988  1.00  0.00      WT1  O
+ATOM   2857  H1  TIP3W1830      -9.726 -19.065 -19.242  1.00  0.00      WT1  H
+ATOM   2858  H2  TIP3W1830      -8.208 -18.783 -19.708  1.00  0.00      WT1  H
+ATOM   2859  OH2 TIP3W1831     -15.272 -32.179 -14.042  1.00  0.00      WT1  O
+ATOM   2860  H1  TIP3W1831     -15.139 -32.211 -15.037  1.00  0.00      WT1  H
+ATOM   2861  H2  TIP3W1831     -14.367 -32.071 -13.768  1.00  0.00      WT1  H
+ATOM   2862  OH2 TIP3W1832      -4.155 -22.549  -2.054  1.00  0.00      WT1  O
+ATOM   2863  H1  TIP3W1832      -4.366 -22.487  -3.034  1.00  0.00      WT1  H
+ATOM   2864  H2  TIP3W1832      -3.583 -23.369  -2.008  1.00  0.00      WT1  H
+ATOM   2865  OH2 TIP3W1833     -12.647 -22.214  13.856  1.00  0.00      WT1  O
+ATOM   2866  H1  TIP3W1833     -12.481 -21.653  14.686  1.00  0.00      WT1  H
+ATOM   2867  H2  TIP3W1833     -12.418 -21.573  13.170  1.00  0.00      WT1  H
+ATOM   2868  OH2 TIP3W1835     -10.980  -4.698  -5.587  1.00  0.00      WT1  O
+ATOM   2869  H1  TIP3W1835     -10.890  -5.623  -5.639  1.00  0.00      WT1  H
+ATOM   2870  H2  TIP3W1835     -10.740  -4.557  -4.676  1.00  0.00      WT1  H
+ATOM   2871  OH2 TIP3W1836      -6.655 -22.267  -0.715  1.00  0.00      WT1  O
+ATOM   2872  H1  TIP3W1836      -5.782 -22.456  -1.007  1.00  0.00      WT1  H
+ATOM   2873  H2  TIP3W1836      -7.133 -21.980  -1.549  1.00  0.00      WT1  H
+ATOM   2874  OH2 TIP3W1837     -13.323  -4.133 -10.771  1.00  0.00      WT1  O
+ATOM   2875  H1  TIP3W1837     -13.640  -3.521 -10.146  1.00  0.00      WT1  H
+ATOM   2876  H2  TIP3W1837     -13.789  -3.875 -11.609  1.00  0.00      WT1  H
+ATOM   2877  OH2 TIP3W1838      -1.388 -21.055  -1.032  1.00  0.00      WT1  O
+ATOM   2878  H1  TIP3W1838      -1.153 -21.757  -0.440  1.00  0.00      WT1  H
+ATOM   2879  H2  TIP3W1838      -2.105 -21.348  -1.604  1.00  0.00      WT1  H
+ATOM   2880  OH2 TIP3W1839      -8.183 -25.569  10.434  1.00  0.00      WT1  O
+ATOM   2881  H1  TIP3W1839      -8.972 -25.889  10.079  1.00  0.00      WT1  H
+ATOM   2882  H2  TIP3W1839      -7.699 -26.401  10.584  1.00  0.00      WT1  H
+ATOM   2883  OH2 TIP3W1840       3.131 -15.360   8.390  1.00  0.00      WT1  O
+ATOM   2884  H1  TIP3W1840       3.278 -14.472   8.189  1.00  0.00      WT1  H
+ATOM   2885  H2  TIP3W1840       3.981 -15.818   8.413  1.00  0.00      WT1  H
+ATOM   2886  OH2 TIP3W1841      -9.112 -18.221  15.587  1.00  0.00      WT1  O
+ATOM   2887  H1  TIP3W1841      -9.820 -17.614  15.937  1.00  0.00      WT1  H
+ATOM   2888  H2  TIP3W1841      -8.598 -17.556  15.145  1.00  0.00      WT1  H
+ATOM   2889  OH2 TIP3W1842     -10.760 -23.134  23.059  1.00  0.00      WT1  O
+ATOM   2890  H1  TIP3W1842     -10.079 -23.711  22.888  1.00  0.00      WT1  H
+ATOM   2891  H2  TIP3W1842     -11.226 -23.066  22.193  1.00  0.00      WT1  H
+ATOM   2892  OH2 TIP3W1844      -7.142 -21.733  17.191  1.00  0.00      WT1  O
+ATOM   2893  H1  TIP3W1844      -7.623 -20.940  17.390  1.00  0.00      WT1  H
+ATOM   2894  H2  TIP3W1844      -7.749 -22.243  16.707  1.00  0.00      WT1  H
+ATOM   2895  OH2 TIP3W1847      -9.206  -3.377 -20.384  1.00  0.00      WT1  O
+ATOM   2896  H1  TIP3W1847      -9.916  -3.274 -19.708  1.00  0.00      WT1  H
+ATOM   2897  H2  TIP3W1847      -9.392  -2.612 -21.011  1.00  0.00      WT1  H
+ATOM   2898  OH2 TIP3W1850     -11.885  -7.585 -15.655  1.00  0.00      WT1  O
+ATOM   2899  H1  TIP3W1850     -10.961  -7.899 -15.578  1.00  0.00      WT1  H
+ATOM   2900  H2  TIP3W1850     -12.209  -7.689 -14.718  1.00  0.00      WT1  H
+ATOM   2901  OH2 TIP3W1851      -1.740 -12.045 -18.453  1.00  0.00      WT1  O
+ATOM   2902  H1  TIP3W1851      -1.776 -11.561 -17.550  1.00  0.00      WT1  H
+ATOM   2903  H2  TIP3W1851      -1.746 -13.018 -18.259  1.00  0.00      WT1  H
+ATOM   2904  OH2 TIP3W1852     -12.558  -8.379 -13.187  1.00  0.00      WT1  O
+ATOM   2905  H1  TIP3W1852     -12.511  -9.275 -12.770  1.00  0.00      WT1  H
+ATOM   2906  H2  TIP3W1852     -12.546  -7.780 -12.409  1.00  0.00      WT1  H
+ATOM   2907  OH2 TIP3W1853     -22.297 -21.869  -9.726  1.00  0.00      WT1  O
+ATOM   2908  H1  TIP3W1853     -22.300 -21.470 -10.592  1.00  0.00      WT1  H
+ATOM   2909  H2  TIP3W1853     -21.324 -22.050  -9.525  1.00  0.00      WT1  H
+ATOM   2910  OH2 TIP3W1854      -6.372 -24.560 -18.428  1.00  0.00      WT1  O
+ATOM   2911  H1  TIP3W1854      -7.332 -24.415 -18.033  1.00  0.00      WT1  H
+ATOM   2912  H2  TIP3W1854      -6.681 -25.015 -19.198  1.00  0.00      WT1  H
+ATOM   2913  OH2 TIP3W1856     -10.146 -20.000 -17.824  1.00  0.00      WT1  O
+ATOM   2914  H1  TIP3W1856     -10.934 -20.520 -18.089  1.00  0.00      WT1  H
+ATOM   2915  H2  TIP3W1856      -9.693 -20.540 -17.217  1.00  0.00      WT1  H
+ATOM   2916  OH2 TIP3W1857       0.854 -14.031  19.843  1.00  0.00      WT1  O
+ATOM   2917  H1  TIP3W1857       0.175 -14.451  19.234  1.00  0.00      WT1  H
+ATOM   2918  H2  TIP3W1857       0.765 -14.451  20.710  1.00  0.00      WT1  H
+ATOM   2919  OH2 TIP3W1858     -19.250 -24.645  10.950  1.00  0.00      WT1  O
+ATOM   2920  H1  TIP3W1858     -20.030 -24.771  10.392  1.00  0.00      WT1  H
+ATOM   2921  H2  TIP3W1858     -19.381 -25.289  11.639  1.00  0.00      WT1  H
+ATOM   2922  OH2 TIP3W1859     -18.235 -24.627   7.543  1.00  0.00      WT1  O
+ATOM   2923  H1  TIP3W1859     -19.167 -24.676   7.847  1.00  0.00      WT1  H
+ATOM   2924  H2  TIP3W1859     -17.836 -25.313   8.077  1.00  0.00      WT1  H
+ATOM   2925  OH2 TIP3W1860     -11.250 -14.980   2.275  1.00  0.00      WT1  O
+ATOM   2926  H1  TIP3W1860     -10.467 -15.359   2.656  1.00  0.00      WT1  H
+ATOM   2927  H2  TIP3W1860     -11.343 -15.521   1.421  1.00  0.00      WT1  H
+ATOM   2928  OH2 TIP3W1862      12.531 -28.025  10.498  1.00  0.00      WT1  O
+ATOM   2929  H1  TIP3W1862      12.345 -28.916  10.288  1.00  0.00      WT1  H
+ATOM   2930  H2  TIP3W1862      13.297 -28.108  11.060  1.00  0.00      WT1  H
+ATOM   2931  OH2 TIP3W1864     -18.105 -15.982  19.405  1.00  0.00      WT1  O
+ATOM   2932  H1  TIP3W1864     -18.126 -16.884  19.894  1.00  0.00      WT1  H
+ATOM   2933  H2  TIP3W1864     -17.268 -15.576  19.704  1.00  0.00      WT1  H
+ATOM   2934  OH2 TIP3W1866      -9.749 -16.973   6.562  1.00  0.00      WT1  O
+ATOM   2935  H1  TIP3W1866      -9.922 -15.983   6.633  1.00  0.00      WT1  H
+ATOM   2936  H2  TIP3W1866     -10.644 -17.346   6.757  1.00  0.00      WT1  H
+ATOM   2937  OH2 TIP3W1870      -3.774  -3.067 -20.445  1.00  0.00      WT1  O
+ATOM   2938  H1  TIP3W1870      -3.703  -3.013 -19.517  1.00  0.00      WT1  H
+ATOM   2939  H2  TIP3W1870      -4.655  -3.548 -20.647  1.00  0.00      WT1  H
+ATOM   2940  OH2 TIP3W1871     -15.618 -20.778 -20.841  1.00  0.00      WT1  O
+ATOM   2941  H1  TIP3W1871     -16.011 -21.511 -21.387  1.00  0.00      WT1  H
+ATOM   2942  H2  TIP3W1871     -15.503 -20.117 -21.604  1.00  0.00      WT1  H
+ATOM   2943  OH2 TIP3W1872       8.211 -17.089 -16.411  1.00  0.00      WT1  O
+ATOM   2944  H1  TIP3W1872       8.570 -16.359 -15.955  1.00  0.00      WT1  H
+ATOM   2945  H2  TIP3W1872       7.548 -16.760 -16.984  1.00  0.00      WT1  H
+ATOM   2946  OH2 TIP3W1873      -9.053 -21.857 -16.034  1.00  0.00      WT1  O
+ATOM   2947  H1  TIP3W1873      -9.978 -22.098 -15.704  1.00  0.00      WT1  H
+ATOM   2948  H2  TIP3W1873      -8.578 -21.467 -15.269  1.00  0.00      WT1  H
+ATOM   2949  OH2 TIP3W1874      -9.543 -13.576  -0.261  1.00  0.00      WT1  O
+ATOM   2950  H1  TIP3W1874      -9.147 -14.471  -0.208  1.00  0.00      WT1  H
+ATOM   2951  H2  TIP3W1874     -10.447 -13.643  -0.049  1.00  0.00      WT1  H
+ATOM   2952  OH2 TIP3W1875      -9.718  -7.528 -18.868  1.00  0.00      WT1  O
+ATOM   2953  H1  TIP3W1875      -9.408  -7.017 -18.077  1.00  0.00      WT1  H
+ATOM   2954  H2  TIP3W1875      -9.397  -8.398 -18.691  1.00  0.00      WT1  H
+ATOM   2955  OH2 TIP3W1876     -12.455  -3.554  -1.250  1.00  0.00      WT1  O
+ATOM   2956  H1  TIP3W1876     -13.153  -2.871  -1.043  1.00  0.00      WT1  H
+ATOM   2957  H2  TIP3W1876     -12.236  -3.925  -0.393  1.00  0.00      WT1  H
+ATOM   2958  OH2 TIP3W1878       0.720 -24.596  -1.118  1.00  0.00      WT1  O
+ATOM   2959  H1  TIP3W1878       0.049 -24.521  -0.405  1.00  0.00      WT1  H
+ATOM   2960  H2  TIP3W1878       1.374 -25.241  -0.784  1.00  0.00      WT1  H
+ATOM   2961  OH2 TIP3W1879     -18.574 -12.485  17.358  1.00  0.00      WT1  O
+ATOM   2962  H1  TIP3W1879     -18.358 -13.411  17.039  1.00  0.00      WT1  H
+ATOM   2963  H2  TIP3W1879     -17.771 -12.240  17.810  1.00  0.00      WT1  H
+ATOM   2964  OH2 TIP3W1880     -22.250 -18.928  10.110  1.00  0.00      WT1  O
+ATOM   2965  H1  TIP3W1880     -22.522 -18.684   9.212  1.00  0.00      WT1  H
+ATOM   2966  H2  TIP3W1880     -21.274 -18.890  10.090  1.00  0.00      WT1  H
+ATOM   2967  OH2 TIP3W1881      -4.878 -11.637 -10.325  1.00  0.00      WT1  O
+ATOM   2968  H1  TIP3W1881      -5.882 -11.626 -10.414  1.00  0.00      WT1  H
+ATOM   2969  H2  TIP3W1881      -4.692 -12.459  -9.871  1.00  0.00      WT1  H
+ATOM   2970  OH2 TIP3W1882     -17.472 -11.974  21.777  1.00  0.00      WT1  O
+ATOM   2971  H1  TIP3W1882     -17.853 -12.327  22.587  1.00  0.00      WT1  H
+ATOM   2972  H2  TIP3W1882     -18.226 -11.686  21.201  1.00  0.00      WT1  H
+ATOM   2973  OH2 TIP3W1883     -14.723  -8.793  11.978  1.00  0.00      WT1  O
+ATOM   2974  H1  TIP3W1883     -15.250  -9.196  12.698  1.00  0.00      WT1  H
+ATOM   2975  H2  TIP3W1883     -14.206  -8.037  12.382  1.00  0.00      WT1  H
+ATOM   2976  OH2 TIP3W1885       2.378 -18.531 -20.325  1.00  0.00      WT1  O
+ATOM   2977  H1  TIP3W1885       1.625 -19.208 -20.321  1.00  0.00      WT1  H
+ATOM   2978  H2  TIP3W1885       2.571 -18.351 -21.284  1.00  0.00      WT1  H
+ATOM   2979  OH2 TIP3W1891     -11.524  -3.133 -19.008  1.00  0.00      WT1  O
+ATOM   2980  H1  TIP3W1891     -12.353  -3.303 -18.522  1.00  0.00      WT1  H
+ATOM   2981  H2  TIP3W1891     -10.850  -3.396 -18.355  1.00  0.00      WT1  H
+ATOM   2982  OH2 TIP3W1892     -17.707   1.638 -13.197  1.00  0.00      WT1  O
+ATOM   2983  H1  TIP3W1892     -17.403   2.003 -14.057  1.00  0.00      WT1  H
+ATOM   2984  H2  TIP3W1892     -17.231   2.289 -12.560  1.00  0.00      WT1  H
+ATOM   2985  OH2 TIP3W1894     -10.880 -16.596  -6.365  1.00  0.00      WT1  O
+ATOM   2986  H1  TIP3W1894     -11.694 -16.060  -6.604  1.00  0.00      WT1  H
+ATOM   2987  H2  TIP3W1894     -10.242 -15.941  -6.032  1.00  0.00      WT1  H
+ATOM   2988  OH2 TIP3W1895       3.951 -18.503  -7.702  1.00  0.00      WT1  O
+ATOM   2989  H1  TIP3W1895       3.779 -17.905  -7.017  1.00  0.00      WT1  H
+ATOM   2990  H2  TIP3W1895       4.823 -18.925  -7.501  1.00  0.00      WT1  H
+ATOM   2991  OH2 TIP3W1896       0.608 -12.196 -12.781  1.00  0.00      WT1  O
+ATOM   2992  H1  TIP3W1896       0.701 -12.545 -11.854  1.00  0.00      WT1  H
+ATOM   2993  H2  TIP3W1896       1.317 -11.538 -12.921  1.00  0.00      WT1  H
+ATOM   2994  OH2 TIP3W1897     -19.587  -8.570  -3.147  1.00  0.00      WT1  O
+ATOM   2995  H1  TIP3W1897     -20.001  -7.840  -3.575  1.00  0.00      WT1  H
+ATOM   2996  H2  TIP3W1897     -18.619  -8.446  -3.331  1.00  0.00      WT1  H
+ATOM   2997  OH2 TIP3W1898     -18.862  -6.823   0.349  1.00  0.00      WT1  O
+ATOM   2998  H1  TIP3W1898     -18.651  -5.943   0.028  1.00  0.00      WT1  H
+ATOM   2999  H2  TIP3W1898     -18.276  -6.899   1.120  1.00  0.00      WT1  H
+ATOM   3000  OH2 TIP3W1899      -6.325 -14.628  12.470  1.00  0.00      WT1  O
+ATOM   3001  H1  TIP3W1899      -5.522 -14.416  12.013  1.00  0.00      WT1  H
+ATOM   3002  H2  TIP3W1899      -6.979 -14.143  11.963  1.00  0.00      WT1  H
+ATOM   3003  OH2 TIP3W1900      -8.065 -15.811   0.862  1.00  0.00      WT1  O
+ATOM   3004  H1  TIP3W1900      -8.212 -16.407   1.614  1.00  0.00      WT1  H
+ATOM   3005  H2  TIP3W1900      -8.531 -16.275   0.153  1.00  0.00      WT1  H
+ATOM   3006  OH2 TIP3W1901     -11.045 -16.079  11.141  1.00  0.00      WT1  O
+ATOM   3007  H1  TIP3W1901     -11.279 -15.565  11.949  1.00  0.00      WT1  H
+ATOM   3008  H2  TIP3W1901     -10.074 -16.197  11.243  1.00  0.00      WT1  H
+ATOM   3009  OH2 TIP3W1902     -13.157 -10.516  10.039  1.00  0.00      WT1  O
+ATOM   3010  H1  TIP3W1902     -13.538  -9.930  10.720  1.00  0.00      WT1  H
+ATOM   3011  H2  TIP3W1902     -12.642  -9.877   9.519  1.00  0.00      WT1  H
+ATOM   3012  OH2 TIP3W1906     -13.411 -23.260  17.207  1.00  0.00      WT1  O
+ATOM   3013  H1  TIP3W1906     -13.881 -23.024  16.448  1.00  0.00      WT1  H
+ATOM   3014  H2  TIP3W1906     -14.163 -23.568  17.799  1.00  0.00      WT1  H
+ATOM   3015  OH2 TIP3W1907      -1.854 -16.840  14.751  1.00  0.00      WT1  O
+ATOM   3016  H1  TIP3W1907      -2.245 -16.768  13.854  1.00  0.00      WT1  H
+ATOM   3017  H2  TIP3W1907      -1.569 -17.743  14.725  1.00  0.00      WT1  H
+ATOM   3018  OH2 TIP3W1911     -10.944 -13.377 -18.328  1.00  0.00      WT1  O
+ATOM   3019  H1  TIP3W1911     -11.834 -13.621 -17.985  1.00  0.00      WT1  H
+ATOM   3020  H2  TIP3W1911     -11.052 -13.260 -19.297  1.00  0.00      WT1  H
+ATOM   3021  OH2 TIP3W1912      -9.036 -10.885 -13.629  1.00  0.00      WT1  O
+ATOM   3022  H1  TIP3W1912      -9.307 -10.663 -14.539  1.00  0.00      WT1  H
+ATOM   3023  H2  TIP3W1912      -8.727  -9.988 -13.280  1.00  0.00      WT1  H
+ATOM   3024  OH2 TIP3W1913      -1.489   0.453 -18.494  1.00  0.00      WT1  O
+ATOM   3025  H1  TIP3W1913      -1.733   1.371 -18.589  1.00  0.00      WT1  H
+ATOM   3026  H2  TIP3W1913      -2.310  -0.052 -18.585  1.00  0.00      WT1  H
+ATOM   3027  OH2 TIP3W1914     -10.585 -11.530  -9.086  1.00  0.00      WT1  O
+ATOM   3028  H1  TIP3W1914     -10.526 -10.841  -8.420  1.00  0.00      WT1  H
+ATOM   3029  H2  TIP3W1914     -11.400 -11.303  -9.565  1.00  0.00      WT1  H
+ATOM   3030  OH2 TIP3W1915      -9.772 -14.501 -15.811  1.00  0.00      WT1  O
+ATOM   3031  H1  TIP3W1915      -9.207 -14.997 -16.506  1.00  0.00      WT1  H
+ATOM   3032  H2  TIP3W1915     -10.623 -14.413 -16.240  1.00  0.00      WT1  H
+ATOM   3033  OH2 TIP3W1916     -13.423   2.070   1.654  1.00  0.00      WT1  O
+ATOM   3034  H1  TIP3W1916     -12.792   1.312   1.460  1.00  0.00      WT1  H
+ATOM   3035  H2  TIP3W1916     -14.085   1.944   0.913  1.00  0.00      WT1  H
+ATOM   3036  OH2 TIP3W1918     -21.222   1.694 -13.818  1.00  0.00      WT1  O
+ATOM   3037  H1  TIP3W1918     -22.164   1.830 -13.889  1.00  0.00      WT1  H
+ATOM   3038  H2  TIP3W1918     -20.833   2.290 -14.501  1.00  0.00      WT1  H
+ATOM   3039  OH2 TIP3W1919      -8.577  -6.730  -1.465  1.00  0.00      WT1  O
+ATOM   3040  H1  TIP3W1919      -8.317  -7.468  -1.993  1.00  0.00      WT1  H
+ATOM   3041  H2  TIP3W1919      -9.414  -6.515  -1.922  1.00  0.00      WT1  H
+ATOM   3042  OH2 TIP3W1920     -12.090 -14.139  13.080  1.00  0.00      WT1  O
+ATOM   3043  H1  TIP3W1920     -12.120 -13.674  13.944  1.00  0.00      WT1  H
+ATOM   3044  H2  TIP3W1920     -12.869 -14.706  13.085  1.00  0.00      WT1  H
+ATOM   3045  OH2 TIP3W1921     -17.312  -6.155  17.326  1.00  0.00      WT1  O
+ATOM   3046  H1  TIP3W1921     -16.423  -5.912  17.003  1.00  0.00      WT1  H
+ATOM   3047  H2  TIP3W1921     -17.423  -7.027  16.936  1.00  0.00      WT1  H
+ATOM   3048  OH2 TIP3W1922      -0.403 -19.338   7.657  1.00  0.00      WT1  O
+ATOM   3049  H1  TIP3W1922       0.029 -18.484   7.725  1.00  0.00      WT1  H
+ATOM   3050  H2  TIP3W1922       0.220 -19.793   7.071  1.00  0.00      WT1  H
+ATOM   3051  OH2 TIP3W1923     -14.476  -1.664  -0.202  1.00  0.00      WT1  O
+ATOM   3052  H1  TIP3W1923     -15.418  -1.504  -0.225  1.00  0.00      WT1  H
+ATOM   3053  H2  TIP3W1923     -14.380  -2.156   0.622  1.00  0.00      WT1  H
+ATOM   3054  OH2 TIP3W1924      -5.229   0.168   2.157  1.00  0.00      WT1  O
+ATOM   3055  H1  TIP3W1924      -5.885   0.794   1.800  1.00  0.00      WT1  H
+ATOM   3056  H2  TIP3W1924      -4.561   0.742   2.578  1.00  0.00      WT1  H
+ATOM   3057  OH2 TIP3W1925     -18.161 -10.517  14.932  1.00  0.00      WT1  O
+ATOM   3058  H1  TIP3W1925     -18.337 -10.768  15.912  1.00  0.00      WT1  H
+ATOM   3059  H2  TIP3W1925     -18.665 -11.288  14.481  1.00  0.00      WT1  H
+ATOM   3060  OH2 TIP3W1926     -10.069  -5.329  20.381  1.00  0.00      WT1  O
+ATOM   3061  H1  TIP3W1926     -10.172  -6.141  19.939  1.00  0.00      WT1  H
+ATOM   3062  H2  TIP3W1926     -10.481  -4.733  19.737  1.00  0.00      WT1  H
+ATOM   3063  OH2 TIP3W1934      -5.153   2.434 -19.049  1.00  0.00      WT1  O
+ATOM   3064  H1  TIP3W1934      -5.835   3.095 -18.737  1.00  0.00      WT1  H
+ATOM   3065  H2  TIP3W1934      -5.614   1.988 -19.790  1.00  0.00      WT1  H
+ATOM   3066  OH2 TIP3W1935      -4.591  -7.205 -12.771  1.00  0.00      WT1  O
+ATOM   3067  H1  TIP3W1935      -3.733  -6.859 -12.933  1.00  0.00      WT1  H
+ATOM   3068  H2  TIP3W1935      -4.428  -7.965 -12.120  1.00  0.00      WT1  H
+ATOM   3069  OH2 TIP3W1936      -6.898  -6.788  -8.168  1.00  0.00      WT1  O
+ATOM   3070  H1  TIP3W1936      -7.878  -6.632  -8.281  1.00  0.00      WT1  H
+ATOM   3071  H2  TIP3W1936      -6.860  -7.719  -8.497  1.00  0.00      WT1  H
+ATOM   3072  OH2 TIP3W1937     -11.142  -2.949  -7.726  1.00  0.00      WT1  O
+ATOM   3073  H1  TIP3W1937     -10.897  -3.403  -6.922  1.00  0.00      WT1  H
+ATOM   3074  H2  TIP3W1937     -12.072  -3.136  -7.745  1.00  0.00      WT1  H
+ATOM   3075  OH2 TIP3W1938      -6.575 -27.302  -2.132  1.00  0.00      WT1  O
+ATOM   3076  H1  TIP3W1938      -6.497 -28.240  -2.095  1.00  0.00      WT1  H
+ATOM   3077  H2  TIP3W1938      -7.452 -27.255  -2.500  1.00  0.00      WT1  H
+ATOM   3078  OH2 TIP3W1939     -19.908  -0.414   0.581  1.00  0.00      WT1  O
+ATOM   3079  H1  TIP3W1939     -20.405  -1.108   1.052  1.00  0.00      WT1  H
+ATOM   3080  H2  TIP3W1939     -20.650   0.120   0.148  1.00  0.00      WT1  H
+ATOM   3081  OH2 TIP3W1940      -3.509 -16.170   8.606  1.00  0.00      WT1  O
+ATOM   3082  H1  TIP3W1940      -4.078 -16.340   7.767  1.00  0.00      WT1  H
+ATOM   3083  H2  TIP3W1940      -2.681 -15.855   8.158  1.00  0.00      WT1  H
+ATOM   3084  OH2 TIP3W1942      -5.294   3.763  13.697  1.00  0.00      WT1  O
+ATOM   3085  H1  TIP3W1942      -5.310   3.913  14.674  1.00  0.00      WT1  H
+ATOM   3086  H2  TIP3W1942      -6.157   4.219  13.461  1.00  0.00      WT1  H
+ATOM   3087  OH2 TIP3W1943      -3.028  -4.079  15.742  1.00  0.00      WT1  O
+ATOM   3088  H1  TIP3W1943      -3.450  -4.126  14.892  1.00  0.00      WT1  H
+ATOM   3089  H2  TIP3W1943      -3.772  -3.834  16.347  1.00  0.00      WT1  H
+ATOM   3090  OH2 TIP3W1944      -2.689  -8.148  18.721  1.00  0.00      WT1  O
+ATOM   3091  H1  TIP3W1944      -3.490  -8.733  18.760  1.00  0.00      WT1  H
+ATOM   3092  H2  TIP3W1944      -2.173  -8.520  19.427  1.00  0.00      WT1  H
+ATOM   3093  OH2 TIP3W1945      -5.981  -9.436  20.085  1.00  0.00      WT1  O
+ATOM   3094  H1  TIP3W1945      -6.600 -10.115  19.734  1.00  0.00      WT1  H
+ATOM   3095  H2  TIP3W1945      -6.169  -9.302  21.010  1.00  0.00      WT1  H
+ATOM   3096  OH2 TIP3W1946     -13.843   6.212   9.527  1.00  0.00      WT1  O
+ATOM   3097  H1  TIP3W1946     -13.644   6.516  10.383  1.00  0.00      WT1  H
+ATOM   3098  H2  TIP3W1946     -13.588   5.254   9.523  1.00  0.00      WT1  H
+ATOM   3099  OH2 TIP3W1947     -10.699 -16.144  19.730  1.00  0.00      WT1  O
+ATOM   3100  H1  TIP3W1947     -10.474 -16.479  20.609  1.00  0.00      WT1  H
+ATOM   3101  H2  TIP3W1947     -10.394 -15.208  19.828  1.00  0.00      WT1  H
+ATOM   3102  OH2 TIP3W1948     -11.396 -20.041  15.993  1.00  0.00      WT1  O
+ATOM   3103  H1  TIP3W1948     -11.385 -20.593  16.762  1.00  0.00      WT1  H
+ATOM   3104  H2  TIP3W1948     -10.466 -19.716  15.938  1.00  0.00      WT1  H
+ATOM   3105  OH2 TIP3W1949     -19.715 -11.754   6.221  1.00  0.00      WT1  O
+ATOM   3106  H1  TIP3W1949     -19.471 -12.628   5.941  1.00  0.00      WT1  H
+ATOM   3107  H2  TIP3W1949     -20.469 -11.997   6.700  1.00  0.00      WT1  H
+ATOM   3108  OH2 TIP3W1950      -6.854  -3.567 -18.240  1.00  0.00      WT1  O
+ATOM   3109  H1  TIP3W1950      -7.794  -3.384 -18.382  1.00  0.00      WT1  H
+ATOM   3110  H2  TIP3W1950      -6.681  -4.196 -18.951  1.00  0.00      WT1  H
+ATOM   3111  OH2 TIP3W1952      -6.597 -12.656 -18.332  1.00  0.00      WT1  O
+ATOM   3112  H1  TIP3W1952      -6.634 -11.775 -18.734  1.00  0.00      WT1  H
+ATOM   3113  H2  TIP3W1952      -7.029 -13.197 -19.006  1.00  0.00      WT1  H
+ATOM   3114  OH2 TIP3W1953     -11.452   0.223 -19.200  1.00  0.00      WT1  O
+ATOM   3115  H1  TIP3W1953     -12.128  -0.112 -18.471  1.00  0.00      WT1  H
+ATOM   3116  H2  TIP3W1953     -11.419   1.170 -19.073  1.00  0.00      WT1  H
+ATOM   3117  OH2 TIP3W1954     -12.381  -1.744 -14.593  1.00  0.00      WT1  O
+ATOM   3118  H1  TIP3W1954     -12.357  -1.457 -13.646  1.00  0.00      WT1  H
+ATOM   3119  H2  TIP3W1954     -11.642  -2.356 -14.685  1.00  0.00      WT1  H
+ATOM   3120  OH2 TIP3W1955     -16.201  -6.752 -15.711  1.00  0.00      WT1  O
+ATOM   3121  H1  TIP3W1955     -16.001  -6.568 -16.655  1.00  0.00      WT1  H
+ATOM   3122  H2  TIP3W1955     -16.861  -6.070 -15.464  1.00  0.00      WT1  H
+ATOM   3123  OH2 TIP3W1960     -18.214  -3.557  16.498  1.00  0.00      WT1  O
+ATOM   3124  H1  TIP3W1960     -18.200  -4.309  17.116  1.00  0.00      WT1  H
+ATOM   3125  H2  TIP3W1960     -18.849  -3.885  15.875  1.00  0.00      WT1  H
+ATOM   3126  OH2 TIP3W1961     -11.569  -8.607   0.402  1.00  0.00      WT1  O
+ATOM   3127  H1  TIP3W1961     -11.822  -9.044   1.277  1.00  0.00      WT1  H
+ATOM   3128  H2  TIP3W1961     -10.618  -8.375   0.569  1.00  0.00      WT1  H
+ATOM   3129  OH2 TIP3W1963      -0.626   1.562  10.716  1.00  0.00      WT1  O
+ATOM   3130  H1  TIP3W1963      -0.042   0.934  11.178  1.00  0.00      WT1  H
+ATOM   3131  H2  TIP3W1963      -1.531   1.465  11.104  1.00  0.00      WT1  H
+ATOM   3132  OH2 TIP3W1965     -20.468 -19.984  12.590  1.00  0.00      WT1  O
+ATOM   3133  H1  TIP3W1965     -21.229 -20.576  12.619  1.00  0.00      WT1  H
+ATOM   3134  H2  TIP3W1965     -20.146 -20.136  11.643  1.00  0.00      WT1  H
+ATOM   3135  OH2 TIP3W1966      -3.989 -14.720  20.720  1.00  0.00      WT1  O
+ATOM   3136  H1  TIP3W1966      -4.427 -13.920  21.056  1.00  0.00      WT1  H
+ATOM   3137  H2  TIP3W1966      -4.488 -15.428  21.076  1.00  0.00      WT1  H
+ATOM   3138  OH2 TIP3W1967     -16.668 -16.573   6.736  1.00  0.00      WT1  O
+ATOM   3139  H1  TIP3W1967     -15.979 -15.850   6.490  1.00  0.00      WT1  H
+ATOM   3140  H2  TIP3W1967     -16.758 -16.598   7.723  1.00  0.00      WT1  H
+ATOM   3141  OH2 TIP3W1968     -15.529   7.976  21.250  1.00  0.00      WT1  O
+ATOM   3142  H1  TIP3W1968     -16.419   7.802  21.542  1.00  0.00      WT1  H
+ATOM   3143  H2  TIP3W1968     -15.057   7.357  21.715  1.00  0.00      WT1  H
+ATOM   3144  OH2 TIP3W1969     -16.557  -0.793  21.346  1.00  0.00      WT1  O
+ATOM   3145  H1  TIP3W1969     -17.461  -0.723  21.338  1.00  0.00      WT1  H
+ATOM   3146  H2  TIP3W1969     -16.399  -1.694  21.117  1.00  0.00      WT1  H
+ATOM   3147  OH2 TIP3W1976      -2.293   2.449 -21.655  1.00  0.00      WT1  O
+ATOM   3148  H1  TIP3W1976      -2.584   2.364 -22.587  1.00  0.00      WT1  H
+ATOM   3149  H2  TIP3W1976      -2.657   1.661 -21.228  1.00  0.00      WT1  H
+ATOM   3150  OH2 TIP3W1977       1.102  -9.205 -19.091  1.00  0.00      WT1  O
+ATOM   3151  H1  TIP3W1977       0.817 -10.013 -19.643  1.00  0.00      WT1  H
+ATOM   3152  H2  TIP3W1977       1.207  -8.540 -19.815  1.00  0.00      WT1  H
+ATOM   3153  OH2 TIP3W1978     -20.742   8.839 -22.794  1.00  0.00      WT1  O
+ATOM   3154  H1  TIP3W1978     -21.612   9.120 -22.741  1.00  0.00      WT1  H
+ATOM   3155  H2  TIP3W1978     -20.798   7.983 -22.358  1.00  0.00      WT1  H
+ATOM   3156  OH2 TIP3W1980      -9.805   0.186   8.499  1.00  0.00      WT1  O
+ATOM   3157  H1  TIP3W1980     -10.656  -0.054   7.974  1.00  0.00      WT1  H
+ATOM   3158  H2  TIP3W1980      -9.510   1.031   8.158  1.00  0.00      WT1  H
+ATOM   3159  OH2 TIP3W1981      -3.384  12.480   5.459  1.00  0.00      WT1  O
+ATOM   3160  H1  TIP3W1981      -3.586  11.840   4.768  1.00  0.00      WT1  H
+ATOM   3161  H2  TIP3W1981      -3.435  12.003   6.262  1.00  0.00      WT1  H
+ATOM   3162  OH2 TIP3W1982      -3.619  -5.936  13.616  1.00  0.00      WT1  O
+ATOM   3163  H1  TIP3W1982      -3.450  -6.758  14.034  1.00  0.00      WT1  H
+ATOM   3164  H2  TIP3W1982      -3.876  -6.178  12.757  1.00  0.00      WT1  H
+ATOM   3165  OH2 TIP3W1984     -12.630  -0.488  13.900  1.00  0.00      WT1  O
+ATOM   3166  H1  TIP3W1984     -12.425   0.476  14.063  1.00  0.00      WT1  H
+ATOM   3167  H2  TIP3W1984     -12.702  -0.795  14.848  1.00  0.00      WT1  H
+ATOM   3168  OH2 TIP3W1986     -14.673   5.241   6.646  1.00  0.00      WT1  O
+ATOM   3169  H1  TIP3W1986     -14.131   5.967   6.237  1.00  0.00      WT1  H
+ATOM   3170  H2  TIP3W1986     -14.605   5.476   7.562  1.00  0.00      WT1  H
+ATOM   3171  OH2 TIP3W1988      -0.356  -4.212  16.435  1.00  0.00      WT1  O
+ATOM   3172  H1  TIP3W1988       0.028  -5.068  16.162  1.00  0.00      WT1  H
+ATOM   3173  H2  TIP3W1988      -1.249  -4.141  15.970  1.00  0.00      WT1  H
+ATOM   3174  OH2 TIP3W1989      -2.851   5.183  12.582  1.00  0.00      WT1  O
+ATOM   3175  H1  TIP3W1989      -3.562   4.624  12.153  1.00  0.00      WT1  H
+ATOM   3176  H2  TIP3W1989      -3.322   5.838  13.087  1.00  0.00      WT1  H
+ATOM   3177  OH2 TIP3W1993       0.105  -3.334 -17.044  1.00  0.00      WT1  O
+ATOM   3178  H1  TIP3W1993       0.663  -3.769 -17.656  1.00  0.00      WT1  H
+ATOM   3179  H2  TIP3W1993       0.108  -3.966 -16.275  1.00  0.00      WT1  H
+ATOM   3180  OH2 TIP3W1994     -17.375  -8.318  21.491  1.00  0.00      WT1  O
+ATOM   3181  H1  TIP3W1994     -18.069  -8.617  20.894  1.00  0.00      WT1  H
+ATOM   3182  H2  TIP3W1994     -17.460  -8.918  22.216  1.00  0.00      WT1  H
+ATOM   3183  OH2 TIP3W1998     -12.844   3.019 -14.957  1.00  0.00      WT1  O
+ATOM   3184  H1  TIP3W1998     -12.353   3.208 -14.146  1.00  0.00      WT1  H
+ATOM   3185  H2  TIP3W1998     -12.163   2.763 -15.677  1.00  0.00      WT1  H
+ATOM   3186  OH2 TIP3W1999     -13.107   0.775  -1.426  1.00  0.00      WT1  O
+ATOM   3187  H1  TIP3W1999     -13.893   1.318  -1.433  1.00  0.00      WT1  H
+ATOM   3188  H2  TIP3W1999     -13.400  -0.068  -1.063  1.00  0.00      WT1  H
+ATOM   3189  OH2 TIP3W2000     -18.944   9.385 -15.212  1.00  0.00      WT1  O
+ATOM   3190  H1  TIP3W2000     -19.648   9.565 -14.609  1.00  0.00      WT1  H
+ATOM   3191  H2  TIP3W2000     -18.785   8.433 -15.090  1.00  0.00      WT1  H
+ATOM   3192  OH2 TIP3W2001      10.597  15.095  -5.909  1.00  0.00      WT1  O
+ATOM   3193  H1  TIP3W2001      10.541  15.554  -6.699  1.00  0.00      WT1  H
+ATOM   3194  H2  TIP3W2001       9.668  14.909  -5.728  1.00  0.00      WT1  H
+ATOM   3195  OH2 TIP3W2002      -7.239  -2.237 -11.165  1.00  0.00      WT1  O
+ATOM   3196  H1  TIP3W2002      -6.851  -2.759 -11.895  1.00  0.00      WT1  H
+ATOM   3197  H2  TIP3W2002      -6.504  -2.009 -10.612  1.00  0.00      WT1  H
+ATOM   3198  OH2 TIP3W2003     -12.847  -0.971   3.384  1.00  0.00      WT1  O
+ATOM   3199  H1  TIP3W2003     -13.405  -1.754   3.460  1.00  0.00      WT1  H
+ATOM   3200  H2  TIP3W2003     -12.448  -1.031   2.469  1.00  0.00      WT1  H
+ATOM   3201  OH2 TIP3W2005      -4.272   9.376   7.043  1.00  0.00      WT1  O
+ATOM   3202  H1  TIP3W2005      -4.800   9.767   7.796  1.00  0.00      WT1  H
+ATOM   3203  H2  TIP3W2005      -3.803   8.545   7.374  1.00  0.00      WT1  H
+ATOM   3204  OH2 TIP3W2007      -7.299  10.467  19.662  1.00  0.00      WT1  O
+ATOM   3205  H1  TIP3W2007      -6.422  10.413  19.904  1.00  0.00      WT1  H
+ATOM   3206  H2  TIP3W2007      -7.608  11.195  20.091  1.00  0.00      WT1  H
+ATOM   3207  OH2 TIP3W2009      -2.017 -12.756  15.594  1.00  0.00      WT1  O
+ATOM   3208  H1  TIP3W2009      -1.639 -13.573  16.011  1.00  0.00      WT1  H
+ATOM   3209  H2  TIP3W2009      -1.893 -12.892  14.653  1.00  0.00      WT1  H
+ATOM   3210  OH2 TIP3W2011      -0.325  15.738  20.860  1.00  0.00      WT1  O
+ATOM   3211  H1  TIP3W2011      -0.243  14.992  21.480  1.00  0.00      WT1  H
+ATOM   3212  H2  TIP3W2011      -0.262  15.268  19.977  1.00  0.00      WT1  H
+ATOM   3213  OH2 TIP3W2014      -5.905   1.224 -21.394  1.00  0.00      WT1  O
+ATOM   3214  H1  TIP3W2014      -5.960   1.479 -22.309  1.00  0.00      WT1  H
+ATOM   3215  H2  TIP3W2014      -6.704   0.806 -21.190  1.00  0.00      WT1  H
+ATOM   3216  OH2 TIP3W2016     -13.983   8.616 -12.296  1.00  0.00      WT1  O
+ATOM   3217  H1  TIP3W2016     -14.945   8.637 -12.067  1.00  0.00      WT1  H
+ATOM   3218  H2  TIP3W2016     -13.881   9.200 -13.130  1.00  0.00      WT1  H
+ATOM   3219  OH2 TIP3W2018      -8.745   6.716 -12.704  1.00  0.00      WT1  O
+ATOM   3220  H1  TIP3W2018      -8.324   6.921 -13.531  1.00  0.00      WT1  H
+ATOM   3221  H2  TIP3W2018      -9.229   7.508 -12.468  1.00  0.00      WT1  H
+ATOM   3222  OH2 TIP3W2021      -8.736  -1.353  -7.260  1.00  0.00      WT1  O
+ATOM   3223  H1  TIP3W2021      -8.410  -0.874  -8.038  1.00  0.00      WT1  H
+ATOM   3224  H2  TIP3W2021      -9.278  -1.993  -7.744  1.00  0.00      WT1  H
+ATOM   3225  OH2 TIP3W2022     -18.927   4.538  -9.559  1.00  0.00      WT1  O
+ATOM   3226  H1  TIP3W2022     -19.217   4.287 -10.446  1.00  0.00      WT1  H
+ATOM   3227  H2  TIP3W2022     -17.975   4.461  -9.626  1.00  0.00      WT1  H
+ATOM   3228  OH2 TIP3W2023     -16.069  23.960   0.446  1.00  0.00      WT1  O
+ATOM   3229  H1  TIP3W2023     -16.915  24.432   0.499  1.00  0.00      WT1  H
+ATOM   3230  H2  TIP3W2023     -15.390  24.439   0.977  1.00  0.00      WT1  H
+ATOM   3231  OH2 TIP3W2024     -10.260  13.805  -1.339  1.00  0.00      WT1  O
+ATOM   3232  H1  TIP3W2024      -9.526  13.979  -1.880  1.00  0.00      WT1  H
+ATOM   3233  H2  TIP3W2024     -10.236  12.836  -1.305  1.00  0.00      WT1  H
+ATOM   3234  OH2 TIP3W2025     -18.860   2.146   1.281  1.00  0.00      WT1  O
+ATOM   3235  H1  TIP3W2025     -18.478   2.407   0.405  1.00  0.00      WT1  H
+ATOM   3236  H2  TIP3W2025     -19.219   1.289   1.009  1.00  0.00      WT1  H
+ATOM   3237  OH2 TIP3W2026       2.979   0.272  14.194  1.00  0.00      WT1  O
+ATOM   3238  H1  TIP3W2026       3.681  -0.372  13.881  1.00  0.00      WT1  H
+ATOM   3239  H2  TIP3W2026       2.905   0.845  13.397  1.00  0.00      WT1  H
+ATOM   3240  OH2 TIP3W2027       8.637   3.143  20.131  1.00  0.00      WT1  O
+ATOM   3241  H1  TIP3W2027       8.359   3.431  19.253  1.00  0.00      WT1  H
+ATOM   3242  H2  TIP3W2027       8.026   2.474  20.401  1.00  0.00      WT1  H
+ATOM   3243  OH2 TIP3W2028      -1.879  -2.873  18.275  1.00  0.00      WT1  O
+ATOM   3244  H1  TIP3W2028      -1.441  -3.582  17.780  1.00  0.00      WT1  H
+ATOM   3245  H2  TIP3W2028      -2.560  -3.357  18.749  1.00  0.00      WT1  H
+ATOM   3246  OH2 TIP3W2029       8.236   7.767  16.221  1.00  0.00      WT1  O
+ATOM   3247  H1  TIP3W2029       8.457   8.358  16.899  1.00  0.00      WT1  H
+ATOM   3248  H2  TIP3W2029       9.061   7.756  15.684  1.00  0.00      WT1  H
+ATOM   3249  OH2 TIP3W2031       6.852   3.966  15.799  1.00  0.00      WT1  O
+ATOM   3250  H1  TIP3W2031       7.390   4.397  15.149  1.00  0.00      WT1  H
+ATOM   3251  H2  TIP3W2031       7.489   3.992  16.547  1.00  0.00      WT1  H
+ATOM   3252  OH2 TIP3W2032      -8.419  18.189  14.126  1.00  0.00      WT1  O
+ATOM   3253  H1  TIP3W2032      -8.990  18.737  13.565  1.00  0.00      WT1  H
+ATOM   3254  H2  TIP3W2032      -7.637  18.125  13.578  1.00  0.00      WT1  H
+ATOM   3255  OH2 TIP3W2037     -10.056   5.268 -15.411  1.00  0.00      WT1  O
+ATOM   3256  H1  TIP3W2037      -9.344   5.956 -15.304  1.00  0.00      WT1  H
+ATOM   3257  H2  TIP3W2037     -10.910   5.873 -15.436  1.00  0.00      WT1  H
+ATOM   3258  OH2 TIP3W2038     -11.537   7.809 -15.703  1.00  0.00      WT1  O
+ATOM   3259  H1  TIP3W2038     -11.014   8.324 -15.071  1.00  0.00      WT1  H
+ATOM   3260  H2  TIP3W2038     -12.504   8.124 -15.534  1.00  0.00      WT1  H
+ATOM   3261  OH2 TIP3W2039      -0.085   6.399 -22.598  1.00  0.00      WT1  O
+ATOM   3262  H1  TIP3W2039      -0.941   6.017 -22.298  1.00  0.00      WT1  H
+ATOM   3263  H2  TIP3W2039      -0.128   7.259 -22.088  1.00  0.00      WT1  H
+ATOM   3264  OH2 TIP3W2040     -10.424   5.443 -19.203  1.00  0.00      WT1  O
+ATOM   3265  H1  TIP3W2040      -9.752   6.127 -18.858  1.00  0.00      WT1  H
+ATOM   3266  H2  TIP3W2040     -11.270   5.734 -18.753  1.00  0.00      WT1  H
+ATOM   3267  OH2 TIP3W2041     -11.590  13.917   2.618  1.00  0.00      WT1  O
+ATOM   3268  H1  TIP3W2041     -11.037  14.663   2.369  1.00  0.00      WT1  H
+ATOM   3269  H2  TIP3W2041     -11.710  13.986   3.575  1.00  0.00      WT1  H
+ATOM   3270  OH2 TIP3W2043      12.813   6.498 -11.683  1.00  0.00      WT1  O
+ATOM   3271  H1  TIP3W2043      13.248   5.667 -11.917  1.00  0.00      WT1  H
+ATOM   3272  H2  TIP3W2043      13.114   6.665 -10.769  1.00  0.00      WT1  H
+ATOM   3273  OH2 TIP3W2046      -4.508  20.988  -4.279  1.00  0.00      WT1  O
+ATOM   3274  H1  TIP3W2046      -5.063  20.304  -4.686  1.00  0.00      WT1  H
+ATOM   3275  H2  TIP3W2046      -3.785  20.497  -3.900  1.00  0.00      WT1  H
+ATOM   3276  OH2 TIP3W2047     -11.709  14.769   8.612  1.00  0.00      WT1  O
+ATOM   3277  H1  TIP3W2047     -11.379  14.128   9.194  1.00  0.00      WT1  H
+ATOM   3278  H2  TIP3W2047     -12.509  14.421   8.190  1.00  0.00      WT1  H
+ATOM   3279  OH2 TIP3W2048       4.960  13.570   9.131  1.00  0.00      WT1  O
+ATOM   3280  H1  TIP3W2048       4.292  13.985   9.659  1.00  0.00      WT1  H
+ATOM   3281  H2  TIP3W2048       5.500  13.104   9.826  1.00  0.00      WT1  H
+ATOM   3282  OH2 TIP3W2049     -15.898  -2.373  18.228  1.00  0.00      WT1  O
+ATOM   3283  H1  TIP3W2049     -16.686  -2.942  18.560  1.00  0.00      WT1  H
+ATOM   3284  H2  TIP3W2049     -16.277  -1.617  17.801  1.00  0.00      WT1  H
+ATOM   3285  OH2 TIP3W2050      -4.269   3.834  18.170  1.00  0.00      WT1  O
+ATOM   3286  H1  TIP3W2050      -3.755   3.058  18.426  1.00  0.00      WT1  H
+ATOM   3287  H2  TIP3W2050      -4.957   3.451  17.550  1.00  0.00      WT1  H
+ATOM   3288  OH2 TIP3W2052      -3.913   6.475  19.466  1.00  0.00      WT1  O
+ATOM   3289  H1  TIP3W2052      -4.412   6.913  18.807  1.00  0.00      WT1  H
+ATOM   3290  H2  TIP3W2052      -3.966   5.524  19.182  1.00  0.00      WT1  H
+ATOM   3291  OH2 TIP3W2053     -19.632  -0.962  20.331  1.00  0.00      WT1  O
+ATOM   3292  H1  TIP3W2053     -20.313  -0.969  20.938  1.00  0.00      WT1  H
+ATOM   3293  H2  TIP3W2053     -20.001  -0.461  19.597  1.00  0.00      WT1  H
+ATOM   3294  OH2 TIP3W2060     -16.013  11.261 -11.903  1.00  0.00      WT1  O
+ATOM   3295  H1  TIP3W2060     -15.281  11.629 -11.315  1.00  0.00      WT1  H
+ATOM   3296  H2  TIP3W2060     -15.859  11.773 -12.729  1.00  0.00      WT1  H
+ATOM   3297  OH2 TIP3W2061      -5.047   6.221  -7.801  1.00  0.00      WT1  O
+ATOM   3298  H1  TIP3W2061      -5.304   6.503  -8.645  1.00  0.00      WT1  H
+ATOM   3299  H2  TIP3W2061      -5.100   5.286  -7.894  1.00  0.00      WT1  H
+ATOM   3300  OH2 TIP3W2063     -16.861  14.330 -14.254  1.00  0.00      WT1  O
+ATOM   3301  H1  TIP3W2063     -16.657  15.284 -14.059  1.00  0.00      WT1  H
+ATOM   3302  H2  TIP3W2063     -17.785  14.201 -13.983  1.00  0.00      WT1  H
+ATOM   3303  OH2 TIP3W2064     -13.300  29.362 -10.372  1.00  0.00      WT1  O
+ATOM   3304  H1  TIP3W2064     -12.555  29.307  -9.776  1.00  0.00      WT1  H
+ATOM   3305  H2  TIP3W2064     -13.954  29.213  -9.662  1.00  0.00      WT1  H
+ATOM   3306  OH2 TIP3W2065       3.565  13.368  18.923  1.00  0.00      WT1  O
+ATOM   3307  H1  TIP3W2065       3.236  13.159  18.088  1.00  0.00      WT1  H
+ATOM   3308  H2  TIP3W2065       4.389  13.808  18.724  1.00  0.00      WT1  H
+ATOM   3309  OH2 TIP3W2066      -0.157  12.047  -6.124  1.00  0.00      WT1  O
+ATOM   3310  H1  TIP3W2066       0.632  12.517  -6.491  1.00  0.00      WT1  H
+ATOM   3311  H2  TIP3W2066      -0.496  11.699  -6.942  1.00  0.00      WT1  H
+ATOM   3312  OH2 TIP3W2067     -14.849  20.412   0.535  1.00  0.00      WT1  O
+ATOM   3313  H1  TIP3W2067     -14.524  20.592   1.436  1.00  0.00      WT1  H
+ATOM   3314  H2  TIP3W2067     -15.838  20.264   0.686  1.00  0.00      WT1  H
+ATOM   3315  OH2 TIP3W2068      -7.870  12.536   1.026  1.00  0.00      WT1  O
+ATOM   3316  H1  TIP3W2068      -7.572  13.024   0.237  1.00  0.00      WT1  H
+ATOM   3317  H2  TIP3W2068      -7.214  12.835   1.659  1.00  0.00      WT1  H
+ATOM   3318  OH2 TIP3W2069      -9.928  16.401   5.473  1.00  0.00      WT1  O
+ATOM   3319  H1  TIP3W2069      -9.409  16.275   4.663  1.00  0.00      WT1  H
+ATOM   3320  H2  TIP3W2069     -10.114  15.439   5.617  1.00  0.00      WT1  H
+ATOM   3321  OH2 TIP3W2070     -13.868   3.348   9.956  1.00  0.00      WT1  O
+ATOM   3322  H1  TIP3W2070     -14.316   2.902  10.681  1.00  0.00      WT1  H
+ATOM   3323  H2  TIP3W2070     -14.005   2.671   9.248  1.00  0.00      WT1  H
+ATOM   3324  OH2 TIP3W2072      -2.785  20.196  15.097  1.00  0.00      WT1  O
+ATOM   3325  H1  TIP3W2072      -2.846  19.200  15.061  1.00  0.00      WT1  H
+ATOM   3326  H2  TIP3W2072      -3.239  20.410  14.350  1.00  0.00      WT1  H
+ATOM   3327  OH2 TIP3W2073      -6.012  11.882  16.746  1.00  0.00      WT1  O
+ATOM   3328  H1  TIP3W2073      -6.855  12.079  16.353  1.00  0.00      WT1  H
+ATOM   3329  H2  TIP3W2073      -6.289  11.459  17.580  1.00  0.00      WT1  H
+ATOM   3330  OH2 TIP3W2079      -7.157   4.787 -20.117  1.00  0.00      WT1  O
+ATOM   3331  H1  TIP3W2079      -7.759   4.294 -20.590  1.00  0.00      WT1  H
+ATOM   3332  H2  TIP3W2079      -7.330   4.600 -19.131  1.00  0.00      WT1  H
+ATOM   3333  OH2 TIP3W2081      13.545  12.251 -18.332  1.00  0.00      WT1  O
+ATOM   3334  H1  TIP3W2081      13.110  12.081 -19.160  1.00  0.00      WT1  H
+ATOM   3335  H2  TIP3W2081      14.242  11.514 -18.421  1.00  0.00      WT1  H
+ATOM   3336  OH2 TIP3W2082      -0.323   6.381 -19.223  1.00  0.00      WT1  O
+ATOM   3337  H1  TIP3W2082       0.541   6.720 -19.361  1.00  0.00      WT1  H
+ATOM   3338  H2  TIP3W2082      -0.927   6.680 -20.029  1.00  0.00      WT1  H
+ATOM   3339  OH2 TIP3W2083     -21.065   5.164  -7.862  1.00  0.00      WT1  O
+ATOM   3340  H1  TIP3W2083     -20.344   5.079  -8.543  1.00  0.00      WT1  H
+ATOM   3341  H2  TIP3W2083     -20.646   5.774  -7.189  1.00  0.00      WT1  H
+ATOM   3342  OH2 TIP3W2084     -13.224   8.549 -20.962  1.00  0.00      WT1  O
+ATOM   3343  H1  TIP3W2084     -12.592   8.160 -21.568  1.00  0.00      WT1  H
+ATOM   3344  H2  TIP3W2084     -13.635   7.777 -20.611  1.00  0.00      WT1  H
+ATOM   3345  OH2 TIP3W2087      -0.078  28.534   9.036  1.00  0.00      WT1  O
+ATOM   3346  H1  TIP3W2087       0.509  28.108   8.453  1.00  0.00      WT1  H
+ATOM   3347  H2  TIP3W2087      -0.747  28.932   8.378  1.00  0.00      WT1  H
+ATOM   3348  OH2 TIP3W2088     -10.404  18.735  -2.721  1.00  0.00      WT1  O
+ATOM   3349  H1  TIP3W2088     -10.891  19.558  -2.627  1.00  0.00      WT1  H
+ATOM   3350  H2  TIP3W2088      -9.740  18.926  -2.016  1.00  0.00      WT1  H
+ATOM   3351  OH2 TIP3W2089      -9.398   9.833   8.452  1.00  0.00      WT1  O
+ATOM   3352  H1  TIP3W2089     -10.169   9.925   9.031  1.00  0.00      WT1  H
+ATOM   3353  H2  TIP3W2089      -8.722  10.342   8.905  1.00  0.00      WT1  H
+ATOM   3354  OH2 TIP3W2090     -14.648  15.462   1.526  1.00  0.00      WT1  O
+ATOM   3355  H1  TIP3W2090     -15.469  15.415   1.028  1.00  0.00      WT1  H
+ATOM   3356  H2  TIP3W2090     -14.113  14.767   1.034  1.00  0.00      WT1  H
+ATOM   3357  OH2 TIP3W2092     -15.595  12.742  13.107  1.00  0.00      WT1  O
+ATOM   3358  H1  TIP3W2092     -15.427  13.447  12.441  1.00  0.00      WT1  H
+ATOM   3359  H2  TIP3W2092     -16.347  12.270  12.750  1.00  0.00      WT1  H
+ATOM   3360  OH2 TIP3W2093     -13.969  20.697  22.396  1.00  0.00      WT1  O
+ATOM   3361  H1  TIP3W2093     -14.919  20.784  22.049  1.00  0.00      WT1  H
+ATOM   3362  H2  TIP3W2093     -13.620  21.634  22.237  1.00  0.00      WT1  H
+ATOM   3363  OH2 TIP3W2095     -15.920   7.868  17.011  1.00  0.00      WT1  O
+ATOM   3364  H1  TIP3W2095     -16.345   8.662  17.337  1.00  0.00      WT1  H
+ATOM   3365  H2  TIP3W2095     -15.404   8.225  16.312  1.00  0.00      WT1  H
+ATOM   3366  OH2 TIP3W2098     -14.280   5.660  21.803  1.00  0.00      WT1  O
+ATOM   3367  H1  TIP3W2098     -14.851   5.129  22.338  1.00  0.00      WT1  H
+ATOM   3368  H2  TIP3W2098     -13.730   4.995  21.333  1.00  0.00      WT1  H
+ATOM   3369  OH2 TIP3W2102      -5.491  18.770  -5.523  1.00  0.00      WT1  O
+ATOM   3370  H1  TIP3W2102      -4.737  18.483  -6.070  1.00  0.00      WT1  H
+ATOM   3371  H2  TIP3W2102      -5.386  18.256  -4.665  1.00  0.00      WT1  H
+ATOM   3372  OH2 TIP3W2103     -15.625   7.158  -8.575  1.00  0.00      WT1  O
+ATOM   3373  H1  TIP3W2103     -16.430   7.408  -8.254  1.00  0.00      WT1  H
+ATOM   3374  H2  TIP3W2103     -15.107   7.896  -8.190  1.00  0.00      WT1  H
+ATOM   3375  OH2 TIP3W2104     -13.153  22.729 -14.519  1.00  0.00      WT1  O
+ATOM   3376  H1  TIP3W2104     -12.911  21.852 -14.191  1.00  0.00      WT1  H
+ATOM   3377  H2  TIP3W2104     -13.215  23.296 -13.769  1.00  0.00      WT1  H
+ATOM   3378  OH2 TIP3W2105     -14.513  -4.021  -7.309  1.00  0.00      WT1  O
+ATOM   3379  H1  TIP3W2105     -14.715  -3.494  -8.097  1.00  0.00      WT1  H
+ATOM   3380  H2  TIP3W2105     -14.378  -3.299  -6.621  1.00  0.00      WT1  H
+ATOM   3381  OH2 TIP3W2106      14.781   9.527  -4.589  1.00  0.00      WT1  O
+ATOM   3382  H1  TIP3W2106      15.392   8.768  -4.468  1.00  0.00      WT1  H
+ATOM   3383  H2  TIP3W2106      14.601   9.423  -5.538  1.00  0.00      WT1  H
+ATOM   3384  OH2 TIP3W2107     -14.146  10.606   0.888  1.00  0.00      WT1  O
+ATOM   3385  H1  TIP3W2107     -13.653  11.125   0.242  1.00  0.00      WT1  H
+ATOM   3386  H2  TIP3W2107     -13.823   9.695   0.709  1.00  0.00      WT1  H
+ATOM   3387  OH2 TIP3W2108     -20.733  28.329  -5.531  1.00  0.00      WT1  O
+ATOM   3388  H1  TIP3W2108     -20.251  28.691  -6.342  1.00  0.00      WT1  H
+ATOM   3389  H2  TIP3W2108     -21.305  27.684  -5.948  1.00  0.00      WT1  H
+ATOM   3390  OH2 TIP3W2109      -5.707  14.024  13.864  1.00  0.00      WT1  O
+ATOM   3391  H1  TIP3W2109      -5.554  13.100  13.534  1.00  0.00      WT1  H
+ATOM   3392  H2  TIP3W2109      -5.377  14.068  14.798  1.00  0.00      WT1  H
+ATOM   3393  OH2 TIP3W2110       2.635  12.397   4.078  1.00  0.00      WT1  O
+ATOM   3394  H1  TIP3W2110       1.650  12.252   4.100  1.00  0.00      WT1  H
+ATOM   3395  H2  TIP3W2110       2.770  12.565   5.015  1.00  0.00      WT1  H
+ATOM   3396  OH2 TIP3W2111      12.497  28.367  18.511  1.00  0.00      WT1  O
+ATOM   3397  H1  TIP3W2111      12.817  27.533  18.922  1.00  0.00      WT1  H
+ATOM   3398  H2  TIP3W2111      12.592  28.233  17.531  1.00  0.00      WT1  H
+ATOM   3399  OH2 TIP3W2112     -10.877  26.618   3.224  1.00  0.00      WT1  O
+ATOM   3400  H1  TIP3W2112     -11.223  27.237   3.931  1.00  0.00      WT1  H
+ATOM   3401  H2  TIP3W2112      -9.976  26.939   3.031  1.00  0.00      WT1  H
+ATOM   3402  OH2 TIP3W2116     -17.298   9.263   8.201  1.00  0.00      WT1  O
+ATOM   3403  H1  TIP3W2116     -17.007   9.399   9.111  1.00  0.00      WT1  H
+ATOM   3404  H2  TIP3W2116     -16.621   8.712   7.770  1.00  0.00      WT1  H
+ATOM   3405  OH2 TIP3W2122     -11.951  29.797 -13.302  1.00  0.00      WT1  O
+ATOM   3406  H1  TIP3W2122     -12.422  29.745 -12.471  1.00  0.00      WT1  H
+ATOM   3407  H2  TIP3W2122     -12.484  30.429 -13.897  1.00  0.00      WT1  H
+ATOM   3408  OH2 TIP3W2123     -11.623 -30.670 -11.404  1.00  0.00      WT1  O
+ATOM   3409  H1  TIP3W2123     -12.267 -30.167 -11.860  1.00  0.00      WT1  H
+ATOM   3410  H2  TIP3W2123     -10.877 -30.240 -11.984  1.00  0.00      WT1  H
+ATOM   3411  OH2 TIP3W2124     -15.507  17.874 -10.027  1.00  0.00      WT1  O
+ATOM   3412  H1  TIP3W2124     -14.849  17.692 -10.716  1.00  0.00      WT1  H
+ATOM   3413  H2  TIP3W2124     -14.963  18.363  -9.392  1.00  0.00      WT1  H
+ATOM   3414  OH2 TIP3W2125     -14.902  24.319 -10.023  1.00  0.00      WT1  O
+ATOM   3415  H1  TIP3W2125     -14.926  23.331 -10.315  1.00  0.00      WT1  H
+ATOM   3416  H2  TIP3W2125     -15.266  24.372  -9.200  1.00  0.00      WT1  H
+ATOM   3417  OH2 TIP3W2126      -6.680  31.135 -15.554  1.00  0.00      WT1  O
+ATOM   3418  H1  TIP3W2126      -5.824  31.359 -15.081  1.00  0.00      WT1  H
+ATOM   3419  H2  TIP3W2126      -6.774  30.238 -15.319  1.00  0.00      WT1  H
+ATOM   3420  OH2 TIP3W2127     -21.604 -24.995   2.745  1.00  0.00      WT1  O
+ATOM   3421  H1  TIP3W2127     -21.344 -24.377   2.014  1.00  0.00      WT1  H
+ATOM   3422  H2  TIP3W2127     -21.626 -25.884   2.310  1.00  0.00      WT1  H
+ATOM   3423  OH2 TIP3W2128      -1.460  22.674  -3.769  1.00  0.00      WT1  O
+ATOM   3424  H1  TIP3W2128      -0.796  23.340  -3.519  1.00  0.00      WT1  H
+ATOM   3425  H2  TIP3W2128      -1.582  22.066  -3.006  1.00  0.00      WT1  H
+ATOM   3426  OH2 TIP3W2129     -17.157  16.317  -7.801  1.00  0.00      WT1  O
+ATOM   3427  H1  TIP3W2129     -17.235  17.112  -8.329  1.00  0.00      WT1  H
+ATOM   3428  H2  TIP3W2129     -16.950  16.683  -6.926  1.00  0.00      WT1  H
+ATOM   3429  OH2 TIP3W2131      -9.028  29.697  -2.452  1.00  0.00      WT1  O
+ATOM   3430  H1  TIP3W2131      -9.682  29.015  -2.514  1.00  0.00      WT1  H
+ATOM   3431  H2  TIP3W2131      -8.258  29.219  -2.093  1.00  0.00      WT1  H
+ATOM   3432  OH2 TIP3W2132     -21.764  17.708  18.590  1.00  0.00      WT1  O
+ATOM   3433  H1  TIP3W2132     -22.580  18.029  18.956  1.00  0.00      WT1  H
+ATOM   3434  H2  TIP3W2132     -21.541  18.449  18.036  1.00  0.00      WT1  H
+ATOM   3435  OH2 TIP3W2133      -7.793 -27.815  15.334  1.00  0.00      WT1  O
+ATOM   3436  H1  TIP3W2133      -8.136 -27.300  14.564  1.00  0.00      WT1  H
+ATOM   3437  H2  TIP3W2133      -7.752 -27.178  16.000  1.00  0.00      WT1  H
+ATOM   3438  OH2 TIP3W2135     -10.207   8.601  13.108  1.00  0.00      WT1  O
+ATOM   3439  H1  TIP3W2135      -9.680   9.382  12.688  1.00  0.00      WT1  H
+ATOM   3440  H2  TIP3W2135     -11.055   8.958  13.368  1.00  0.00      WT1  H
+ATOM   3441  OH2 TIP3W2136      -9.614  14.401  18.808  1.00  0.00      WT1  O
+ATOM   3442  H1  TIP3W2136      -8.675  14.544  18.596  1.00  0.00      WT1  H
+ATOM   3443  H2  TIP3W2136      -9.970  13.838  18.100  1.00  0.00      WT1  H
+ATOM   3444  OH2 TIP3W2138      -8.033  21.017   4.123  1.00  0.00      WT1  O
+ATOM   3445  H1  TIP3W2138      -7.541  21.757   4.558  1.00  0.00      WT1  H
+ATOM   3446  H2  TIP3W2138      -8.383  20.442   4.830  1.00  0.00      WT1  H
+ATOM   3447  OH2 TIP3W2143     -14.360  22.767 -19.451  1.00  0.00      WT1  O
+ATOM   3448  H1  TIP3W2143     -14.849  22.673 -18.563  1.00  0.00      WT1  H
+ATOM   3449  H2  TIP3W2143     -14.171  21.869 -19.659  1.00  0.00      WT1  H
+ATOM   3450  OH2 TIP3W2146     -14.744  27.828  -8.396  1.00  0.00      WT1  O
+ATOM   3451  H1  TIP3W2146     -15.116  27.221  -7.716  1.00  0.00      WT1  H
+ATOM   3452  H2  TIP3W2146     -14.689  27.240  -9.171  1.00  0.00      WT1  H
+ATOM   3453  OH2 TIP3W2147     -14.304 -24.599   4.014  1.00  0.00      WT1  O
+ATOM   3454  H1  TIP3W2147     -13.373 -24.250   4.374  1.00  0.00      WT1  H
+ATOM   3455  H2  TIP3W2147     -14.694 -24.946   4.819  1.00  0.00      WT1  H
+ATOM   3456  OH2 TIP3W2148     -11.661  23.949 -16.461  1.00  0.00      WT1  O
+ATOM   3457  H1  TIP3W2148     -11.051  23.520 -15.903  1.00  0.00      WT1  H
+ATOM   3458  H2  TIP3W2148     -12.522  23.589 -16.181  1.00  0.00      WT1  H
+ATOM   3459  OH2 TIP3W2150     -19.005  23.737  -6.709  1.00  0.00      WT1  O
+ATOM   3460  H1  TIP3W2150     -19.500  23.883  -5.843  1.00  0.00      WT1  H
+ATOM   3461  H2  TIP3W2150     -19.713  24.065  -7.330  1.00  0.00      WT1  H
+ATOM   3462  OH2 TIP3W2151      -3.880 -31.400  15.031  1.00  0.00      WT1  O
+ATOM   3463  H1  TIP3W2151      -4.611 -32.016  15.137  1.00  0.00      WT1  H
+ATOM   3464  H2  TIP3W2151      -4.165 -30.640  15.562  1.00  0.00      WT1  H
+ATOM   3465  OH2 TIP3W2152       2.483  31.306  -1.875  1.00  0.00      WT1  O
+ATOM   3466  H1  TIP3W2152       2.322  31.588  -0.966  1.00  0.00      WT1  H
+ATOM   3467  H2  TIP3W2152       1.485  31.198  -2.140  1.00  0.00      WT1  H
+ATOM   3468  OH2 TIP3W2153      -7.403  25.596   7.156  1.00  0.00      WT1  O
+ATOM   3469  H1  TIP3W2153      -7.019  26.496   7.246  1.00  0.00      WT1  H
+ATOM   3470  H2  TIP3W2153      -8.301  25.747   6.747  1.00  0.00      WT1  H
+ATOM   3471  OH2 TIP3W2154      -8.771  29.573  13.092  1.00  0.00      WT1  O
+ATOM   3472  H1  TIP3W2154      -9.070  29.415  14.033  1.00  0.00      WT1  H
+ATOM   3473  H2  TIP3W2154      -8.093  30.221  13.280  1.00  0.00      WT1  H
+ATOM   3474  OH2 TIP3W2155       5.459 -24.023   8.427  1.00  0.00      WT1  O
+ATOM   3475  H1  TIP3W2155       4.770 -23.446   7.998  1.00  0.00      WT1  H
+ATOM   3476  H2  TIP3W2155       4.873 -24.480   9.107  1.00  0.00      WT1  H
+ATOM   3477  OH2 TIP3W2156     -18.834  22.091  15.345  1.00  0.00      WT1  O
+ATOM   3478  H1  TIP3W2156     -19.133  21.450  14.750  1.00  0.00      WT1  H
+ATOM   3479  H2  TIP3W2156     -19.647  22.332  15.811  1.00  0.00      WT1  H
+ATOM   3480  OH2 TIP3W2158     -16.339  21.369  21.009  1.00  0.00      WT1  O
+ATOM   3481  H1  TIP3W2158     -17.228  21.518  21.349  1.00  0.00      WT1  H
+ATOM   3482  H2  TIP3W2158     -16.106  22.242  20.478  1.00  0.00      WT1  H
+ATOM   3483  OH2 TIP3W2163     -17.060 -24.038  -8.336  1.00  0.00      WT1  O
+ATOM   3484  H1  TIP3W2163     -17.636 -24.189  -9.122  1.00  0.00      WT1  H
+ATOM   3485  H2  TIP3W2163     -17.641 -23.488  -7.831  1.00  0.00      WT1  H
+ATOM   3486  OH2 TIP3W2165      -7.810 -27.468 -10.751  1.00  0.00      WT1  O
+ATOM   3487  H1  TIP3W2165      -7.950 -26.455 -10.942  1.00  0.00      WT1  H
+ATOM   3488  H2  TIP3W2165      -8.721 -27.695 -10.590  1.00  0.00      WT1  H
+ATOM   3489  OH2 TIP3W2166     -11.214  28.014 -19.583  1.00  0.00      WT1  O
+ATOM   3490  H1  TIP3W2166     -11.947  27.516 -19.141  1.00  0.00      WT1  H
+ATOM   3491  H2  TIP3W2166     -11.085  28.693 -18.954  1.00  0.00      WT1  H
+ATOM   3492  OH2 TIP3W2167     -15.057 -27.899 -21.798  1.00  0.00      WT1  O
+ATOM   3493  H1  TIP3W2167     -14.273 -27.825 -22.337  1.00  0.00      WT1  H
+ATOM   3494  H2  TIP3W2167     -15.803 -27.896 -22.426  1.00  0.00      WT1  H
+ATOM   3495  OH2 TIP3W2168      -5.211  14.849 -21.956  1.00  0.00      WT1  O
+ATOM   3496  H1  TIP3W2168      -5.339  15.235 -22.855  1.00  0.00      WT1  H
+ATOM   3497  H2  TIP3W2168      -4.742  15.588 -21.527  1.00  0.00      WT1  H
+ATOM   3498  OH2 TIP3W2169      -1.861  28.962  -3.174  1.00  0.00      WT1  O
+ATOM   3499  H1  TIP3W2169      -2.690  28.510  -2.945  1.00  0.00      WT1  H
+ATOM   3500  H2  TIP3W2169      -1.650  28.631  -4.019  1.00  0.00      WT1  H
+ATOM   3501  OH2 TIP3W2170      -2.867  26.260 -18.530  1.00  0.00      WT1  O
+ATOM   3502  H1  TIP3W2170      -3.512  26.805 -19.120  1.00  0.00      WT1  H
+ATOM   3503  H2  TIP3W2170      -3.428  25.721 -17.935  1.00  0.00      WT1  H
+ATOM   3504  OH2 TIP3W2171     -19.726  18.529   3.392  1.00  0.00      WT1  O
+ATOM   3505  H1  TIP3W2171     -19.531  19.048   4.205  1.00  0.00      WT1  H
+ATOM   3506  H2  TIP3W2171     -20.180  19.145   2.793  1.00  0.00      WT1  H
+ATOM   3507  OH2 TIP3W2172     -11.151 -31.571  -1.135  1.00  0.00      WT1  O
+ATOM   3508  H1  TIP3W2172     -10.728 -32.304  -1.537  1.00  0.00      WT1  H
+ATOM   3509  H2  TIP3W2172     -10.367 -31.126  -0.686  1.00  0.00      WT1  H
+ATOM   3510  OH2 TIP3W2173     -21.429  25.562  17.208  1.00  0.00      WT1  O
+ATOM   3511  H1  TIP3W2173     -21.301  26.568  17.160  1.00  0.00      WT1  H
+ATOM   3512  H2  TIP3W2173     -21.148  25.166  16.404  1.00  0.00      WT1  H
+ATOM   3513  OH2 TIP3W2174      -2.710  26.929  15.523  1.00  0.00      WT1  O
+ATOM   3514  H1  TIP3W2174      -2.510  27.257  16.423  1.00  0.00      WT1  H
+ATOM   3515  H2  TIP3W2174      -1.781  26.672  15.213  1.00  0.00      WT1  H
+ATOM   3516  OH2 TIP3W2176     -15.127  23.161  19.318  1.00  0.00      WT1  O
+ATOM   3517  H1  TIP3W2176     -14.292  22.662  19.176  1.00  0.00      WT1  H
+ATOM   3518  H2  TIP3W2176     -15.522  23.317  18.407  1.00  0.00      WT1  H
+ATOM   3519  OH2 TIP3W2177     -11.473  30.029  14.330  1.00  0.00      WT1  O
+ATOM   3520  H1  TIP3W2177     -11.426  29.050  14.330  1.00  0.00      WT1  H
+ATOM   3521  H2  TIP3W2177     -10.547  30.230  14.488  1.00  0.00      WT1  H
+ATOM   3522  OH2 TIP3W2178     -11.219  24.752  17.200  1.00  0.00      WT1  O
+ATOM   3523  H1  TIP3W2178     -11.945  25.423  17.102  1.00  0.00      WT1  H
+ATOM   3524  H2  TIP3W2178     -11.555  24.210  17.859  1.00  0.00      WT1  H
+ATOM   3525  OH2 TIP3W2183     -20.737  29.058 -12.779  1.00  0.00      WT1  O
+ATOM   3526  H1  TIP3W2183     -20.799  28.144 -12.858  1.00  0.00      WT1  H
+ATOM   3527  H2  TIP3W2183     -21.064  29.368 -13.676  1.00  0.00      WT1  H
+ATOM   3528  OH2 TIP3W2185      -3.578 -30.210  -3.333  1.00  0.00      WT1  O
+ATOM   3529  H1  TIP3W2185      -3.650 -29.321  -3.769  1.00  0.00      WT1  H
+ATOM   3530  H2  TIP3W2185      -3.054 -30.696  -4.033  1.00  0.00      WT1  H
+ATOM   3531  OH2 TIP3W2186       1.462 -27.019  -6.461  1.00  0.00      WT1  O
+ATOM   3532  H1  TIP3W2186       1.585 -26.546  -5.585  1.00  0.00      WT1  H
+ATOM   3533  H2  TIP3W2186       0.539 -27.036  -6.595  1.00  0.00      WT1  H
+ATOM   3534  OH2 TIP3W2187       1.626 -30.693 -11.061  1.00  0.00      WT1  O
+ATOM   3535  H1  TIP3W2187       0.996 -31.046 -10.395  1.00  0.00      WT1  H
+ATOM   3536  H2  TIP3W2187       1.755 -31.408 -11.669  1.00  0.00      WT1  H
+ATOM   3537  OH2 TIP3W2188      -8.664  18.913 -21.013  1.00  0.00      WT1  O
+ATOM   3538  H1  TIP3W2188      -8.863  19.043 -21.951  1.00  0.00      WT1  H
+ATOM   3539  H2  TIP3W2188      -9.349  19.472 -20.591  1.00  0.00      WT1  H
+ATOM   3540  OH2 TIP3W2189     -12.379  31.185  -8.070  1.00  0.00      WT1  O
+ATOM   3541  H1  TIP3W2189     -11.762  30.456  -8.107  1.00  0.00      WT1  H
+ATOM   3542  H2  TIP3W2189     -12.763  31.120  -7.154  1.00  0.00      WT1  H
+ATOM   3543  OH2 TIP3W2190     -20.796  24.452 -14.835  1.00  0.00      WT1  O
+ATOM   3544  H1  TIP3W2190     -21.042  24.542 -15.787  1.00  0.00      WT1  H
+ATOM   3545  H2  TIP3W2190     -19.831  24.210 -14.908  1.00  0.00      WT1  H
+ATOM   3546  OH2 TIP3W2193      -0.031  30.968  -2.379  1.00  0.00      WT1  O
+ATOM   3547  H1  TIP3W2193      -0.610  30.112  -2.445  1.00  0.00      WT1  H
+ATOM   3548  H2  TIP3W2193      -0.682  31.443  -1.803  1.00  0.00      WT1  H
+ATOM   3549  OH2 TIP3W2194     -13.517  10.591  12.702  1.00  0.00      WT1  O
+ATOM   3550  H1  TIP3W2194     -12.930  11.002  12.147  1.00  0.00      WT1  H
+ATOM   3551  H2  TIP3W2194     -14.162  11.268  12.839  1.00  0.00      WT1  H
+ATOM   3552  OH2 TIP3W2195       7.709 -24.787   6.648  1.00  0.00      WT1  O
+ATOM   3553  H1  TIP3W2195       7.004 -25.069   6.020  1.00  0.00      WT1  H
+ATOM   3554  H2  TIP3W2195       7.285 -24.546   7.423  1.00  0.00      WT1  H
+ATOM   3555  OH2 TIP3W2197     -15.612 -18.675  16.315  1.00  0.00      WT1  O
+ATOM   3556  H1  TIP3W2197     -15.334 -18.405  17.172  1.00  0.00      WT1  H
+ATOM   3557  H2  TIP3W2197     -15.904 -19.605  16.494  1.00  0.00      WT1  H
+ATOM   3558  OH2 TIP3W2198     -10.954 -26.825  19.931  1.00  0.00      WT1  O
+ATOM   3559  H1  TIP3W2198     -10.927 -26.830  18.965  1.00  0.00      WT1  H
+ATOM   3560  H2  TIP3W2198     -10.011 -26.765  20.149  1.00  0.00      WT1  H
+ATOM   3561  OH2 TIP3W2200     -13.756 -24.680  21.635  1.00  0.00      WT1  O
+ATOM   3562  H1  TIP3W2200     -13.478 -25.454  22.211  1.00  0.00      WT1  H
+ATOM   3563  H2  TIP3W2200     -14.316 -24.154  22.180  1.00  0.00      WT1  H
+ATOM   3564  OH2 TIP3W2204      -9.596  17.009  17.695  1.00  0.00      WT1  O
+ATOM   3565  H1  TIP3W2204      -9.581  16.167  18.177  1.00  0.00      WT1  H
+ATOM   3566  H2  TIP3W2204      -9.483  17.678  18.396  1.00  0.00      WT1  H
+ATOM   3567  OH2 TIP3W2205       3.605  27.494 -18.383  1.00  0.00      WT1  O
+ATOM   3568  H1  TIP3W2205       4.520  27.177 -18.225  1.00  0.00      WT1  H
+ATOM   3569  H2  TIP3W2205       3.172  26.672 -18.823  1.00  0.00      WT1  H
+ATOM   3570  OH2 TIP3W2206       3.187  25.532  -9.702  1.00  0.00      WT1  O
+ATOM   3571  H1  TIP3W2206       3.682  25.833  -8.932  1.00  0.00      WT1  H
+ATOM   3572  H2  TIP3W2206       2.498  26.220  -9.863  1.00  0.00      WT1  H
+ATOM   3573  OH2 TIP3W2207     -10.034  29.038 -16.717  1.00  0.00      WT1  O
+ATOM   3574  H1  TIP3W2207      -9.609  28.504 -17.390  1.00  0.00      WT1  H
+ATOM   3575  H2  TIP3W2207      -9.368  29.250 -16.094  1.00  0.00      WT1  H
+ATOM   3576  OH2 TIP3W2208       9.689 -15.969 -12.502  1.00  0.00      WT1  O
+ATOM   3577  H1  TIP3W2208      10.359 -16.649 -12.562  1.00  0.00      WT1  H
+ATOM   3578  H2  TIP3W2208       9.618 -15.694 -13.452  1.00  0.00      WT1  H
+ATOM   3579  OH2 TIP3W2209      -2.119  27.511 -10.150  1.00  0.00      WT1  O
+ATOM   3580  H1  TIP3W2209      -1.888  28.251  -9.627  1.00  0.00      WT1  H
+ATOM   3581  H2  TIP3W2209      -3.026  27.435  -9.843  1.00  0.00      WT1  H
+ATOM   3582  OH2 TIP3W2210      -0.858  28.478   0.732  1.00  0.00      WT1  O
+ATOM   3583  H1  TIP3W2210      -1.841  28.267   0.750  1.00  0.00      WT1  H
+ATOM   3584  H2  TIP3W2210      -0.867  29.214   0.095  1.00  0.00      WT1  H
+ATOM   3585  OH2 TIP3W2211      -4.662 -27.727   3.225  1.00  0.00      WT1  O
+ATOM   3586  H1  TIP3W2211      -3.724 -27.877   3.122  1.00  0.00      WT1  H
+ATOM   3587  H2  TIP3W2211      -4.755 -27.696   4.201  1.00  0.00      WT1  H
+ATOM   3588  OH2 TIP3W2212      -1.247 -15.384   7.183  1.00  0.00      WT1  O
+ATOM   3589  H1  TIP3W2212      -0.838 -15.781   6.496  1.00  0.00      WT1  H
+ATOM   3590  H2  TIP3W2212      -1.452 -14.477   6.874  1.00  0.00      WT1  H
+ATOM   3591  OH2 TIP3W2213      12.327 -17.352   2.457  1.00  0.00      WT1  O
+ATOM   3592  H1  TIP3W2213      11.652 -17.352   3.170  1.00  0.00      WT1  H
+ATOM   3593  H2  TIP3W2213      12.710 -16.432   2.576  1.00  0.00      WT1  H
+ATOM   3594  OH2 TIP3W2214       2.030  28.660   0.322  1.00  0.00      WT1  O
+ATOM   3595  H1  TIP3W2214       1.857  29.436  -0.248  1.00  0.00      WT1  H
+ATOM   3596  H2  TIP3W2214       1.162  28.153   0.256  1.00  0.00      WT1  H
+ATOM   3597  OH2 TIP3W2215       1.620  25.965   5.028  1.00  0.00      WT1  O
+ATOM   3598  H1  TIP3W2215       1.119  25.792   4.212  1.00  0.00      WT1  H
+ATOM   3599  H2  TIP3W2215       2.045  25.111   5.266  1.00  0.00      WT1  H
+ATOM   3600  OH2 TIP3W2216      -6.778  27.532  16.288  1.00  0.00      WT1  O
+ATOM   3601  H1  TIP3W2216      -6.488  28.439  16.383  1.00  0.00      WT1  H
+ATOM   3602  H2  TIP3W2216      -6.675  27.394  15.363  1.00  0.00      WT1  H
+ATOM   3603  OH2 TIP3W2217      -6.111 -23.241  10.661  1.00  0.00      WT1  O
+ATOM   3604  H1  TIP3W2217      -7.145 -23.191  10.637  1.00  0.00      WT1  H
+ATOM   3605  H2  TIP3W2217      -5.861 -23.313   9.703  1.00  0.00      WT1  H
+ATOM   3606  OH2 TIP3W2219      -9.037 -26.087  13.440  1.00  0.00      WT1  O
+ATOM   3607  H1  TIP3W2219      -8.557 -25.439  12.910  1.00  0.00      WT1  H
+ATOM   3608  H2  TIP3W2219      -9.571 -26.531  12.717  1.00  0.00      WT1  H
+ATOM   3609  OH2 TIP3W2220     -12.310  22.749  19.107  1.00  0.00      WT1  O
+ATOM   3610  H1  TIP3W2220     -12.752  22.940  19.976  1.00  0.00      WT1  H
+ATOM   3611  H2  TIP3W2220     -11.330  22.749  19.219  1.00  0.00      WT1  H
+ATOM   3612  OH2 TIP3W2227     -11.386 -28.256 -19.723  1.00  0.00      WT1  O
+ATOM   3613  H1  TIP3W2227     -10.533 -28.047 -19.266  1.00  0.00      WT1  H
+ATOM   3614  H2  TIP3W2227     -12.014 -27.981 -19.056  1.00  0.00      WT1  H
+ATOM   3615  OH2 TIP3W2228       1.777  23.180 -14.954  1.00  0.00      WT1  O
+ATOM   3616  H1  TIP3W2228       0.823  23.283 -14.819  1.00  0.00      WT1  H
+ATOM   3617  H2  TIP3W2228       2.020  23.292 -14.070  1.00  0.00      WT1  H
+ATOM   3618  OH2 TIP3W2229      -1.672 -14.119 -13.966  1.00  0.00      WT1  O
+ATOM   3619  H1  TIP3W2229      -0.867 -13.939 -13.375  1.00  0.00      WT1  H
+ATOM   3620  H2  TIP3W2229      -1.527 -13.532 -14.678  1.00  0.00      WT1  H
+ATOM   3621  OH2 TIP3W2231     -17.702 -28.326  -9.481  1.00  0.00      WT1  O
+ATOM   3622  H1  TIP3W2231     -17.616 -27.661  -8.821  1.00  0.00      WT1  H
+ATOM   3623  H2  TIP3W2231     -18.654 -28.432  -9.601  1.00  0.00      WT1  H
+ATOM   3624  OH2 TIP3W2232      -3.019 -18.627  -3.907  1.00  0.00      WT1  O
+ATOM   3625  H1  TIP3W2232      -2.555 -17.725  -3.801  1.00  0.00      WT1  H
+ATOM   3626  H2  TIP3W2232      -2.384 -19.171  -4.449  1.00  0.00      WT1  H
+ATOM   3627  OH2 TIP3W2234      -0.994 -24.246   3.776  1.00  0.00      WT1  O
+ATOM   3628  H1  TIP3W2234      -0.608 -25.140   3.854  1.00  0.00      WT1  H
+ATOM   3629  H2  TIP3W2234      -1.053 -23.899   4.687  1.00  0.00      WT1  H
+ATOM   3630  OH2 TIP3W2235       7.537 -24.537  13.884  1.00  0.00      WT1  O
+ATOM   3631  H1  TIP3W2235       8.320 -24.164  13.431  1.00  0.00      WT1  H
+ATOM   3632  H2  TIP3W2235       7.783 -24.676  14.803  1.00  0.00      WT1  H
+ATOM   3633  OH2 TIP3W2236     -20.790 -15.760   3.328  1.00  0.00      WT1  O
+ATOM   3634  H1  TIP3W2236     -20.148 -15.027   3.500  1.00  0.00      WT1  H
+ATOM   3635  H2  TIP3W2236     -20.655 -16.381   4.073  1.00  0.00      WT1  H
+ATOM   3636  OH2 TIP3W2237       3.778 -30.214  16.945  1.00  0.00      WT1  O
+ATOM   3637  H1  TIP3W2237       3.436 -31.020  17.431  1.00  0.00      WT1  H
+ATOM   3638  H2  TIP3W2237       3.977 -30.552  16.016  1.00  0.00      WT1  H
+ATOM   3639  OH2 TIP3W2238      -8.761 -25.217  21.443  1.00  0.00      WT1  O
+ATOM   3640  H1  TIP3W2238      -8.274 -25.874  20.903  1.00  0.00      WT1  H
+ATOM   3641  H2  TIP3W2238      -8.372 -25.414  22.291  1.00  0.00      WT1  H
+ATOM   3642  OH2 TIP3W2239       8.093  20.123  10.434  1.00  0.00      WT1  O
+ATOM   3643  H1  TIP3W2239       8.499  19.214  10.355  1.00  0.00      WT1  H
+ATOM   3644  H2  TIP3W2239       8.867  20.643  10.134  1.00  0.00      WT1  H
+ATOM   3645  OH2 TIP3W2240      -6.252 -30.144  10.715  1.00  0.00      WT1  O
+ATOM   3646  H1  TIP3W2240      -6.439 -30.949  11.315  1.00  0.00      WT1  H
+ATOM   3647  H2  TIP3W2240      -5.334 -30.326  10.447  1.00  0.00      WT1  H
+ATOM   3648  OH2 TIP3W2241      -5.364 -26.620  21.183  1.00  0.00      WT1  O
+ATOM   3649  H1  TIP3W2241      -4.851 -25.797  20.937  1.00  0.00      WT1  H
+ATOM   3650  H2  TIP3W2241      -5.357 -27.145  20.349  1.00  0.00      WT1  H
+ATOM   3651  OH2 TIP3W2244      -8.719 -27.783 -19.240  1.00  0.00      WT1  O
+ATOM   3652  H1  TIP3W2244      -8.519 -27.766 -18.290  1.00  0.00      WT1  H
+ATOM   3653  H2  TIP3W2244      -8.464 -26.913 -19.546  1.00  0.00      WT1  H
+ATOM   3654  OH2 TIP3W2250      -5.164 -29.007 -18.992  1.00  0.00      WT1  O
+ATOM   3655  H1  TIP3W2250      -4.391 -28.973 -19.596  1.00  0.00      WT1  H
+ATOM   3656  H2  TIP3W2250      -5.189 -29.982 -18.787  1.00  0.00      WT1  H
+ATOM   3657  OH2 TIP3W2251      -5.895 -14.491 -16.435  1.00  0.00      WT1  O
+ATOM   3658  H1  TIP3W2251      -6.180 -13.854 -17.102  1.00  0.00      WT1  H
+ATOM   3659  H2  TIP3W2251      -5.771 -13.881 -15.612  1.00  0.00      WT1  H
+ATOM   3660  OH2 TIP3W2252      -4.578  31.390  -7.828  1.00  0.00      WT1  O
+ATOM   3661  H1  TIP3W2252      -4.920  31.975  -7.078  1.00  0.00      WT1  H
+ATOM   3662  H2  TIP3W2252      -5.405  30.973  -8.193  1.00  0.00      WT1  H
+ATOM   3663  OH2 TIP3W2253      -4.393 -14.437 -13.444  1.00  0.00      WT1  O
+ATOM   3664  H1  TIP3W2253      -4.628 -13.496 -13.361  1.00  0.00      WT1  H
+ATOM   3665  H2  TIP3W2253      -3.435 -14.417 -13.547  1.00  0.00      WT1  H
+ATOM   3666  OH2 TIP3W2254      -5.159 -23.947  -8.132  1.00  0.00      WT1  O
+ATOM   3667  H1  TIP3W2254      -6.127 -23.884  -8.151  1.00  0.00      WT1  H
+ATOM   3668  H2  TIP3W2254      -4.949 -24.638  -8.806  1.00  0.00      WT1  H
+ATOM   3669  OH2 TIP3W2256      -7.241 -22.355   4.197  1.00  0.00      WT1  O
+ATOM   3670  H1  TIP3W2256      -6.440 -22.571   4.579  1.00  0.00      WT1  H
+ATOM   3671  H2  TIP3W2256      -7.935 -22.534   4.918  1.00  0.00      WT1  H
+ATOM   3672  OH2 TIP3W2257     -12.914 -31.819   1.664  1.00  0.00      WT1  O
+ATOM   3673  H1  TIP3W2257     -13.638 -32.113   2.183  1.00  0.00      WT1  H
+ATOM   3674  H2  TIP3W2257     -13.245 -31.001   1.324  1.00  0.00      WT1  H
+ATOM   3675  OH2 TIP3W2258      -0.166 -26.273  10.938  1.00  0.00      WT1  O
+ATOM   3676  H1  TIP3W2258      -0.693 -27.072  11.042  1.00  0.00      WT1  H
+ATOM   3677  H2  TIP3W2258       0.568 -26.639  10.338  1.00  0.00      WT1  H
+ATOM   3678  OH2 TIP3W2259       3.416 -19.405  20.409  1.00  0.00      WT1  O
+ATOM   3679  H1  TIP3W2259       2.973 -19.227  19.584  1.00  0.00      WT1  H
+ATOM   3680  H2  TIP3W2259       3.095 -18.675  20.931  1.00  0.00      WT1  H
+ATOM   3681  OH2 TIP3W2260     -10.839 -16.547  17.051  1.00  0.00      WT1  O
+ATOM   3682  H1  TIP3W2260     -10.512 -16.574  17.939  1.00  0.00      WT1  H
+ATOM   3683  H2  TIP3W2260     -11.646 -15.970  17.006  1.00  0.00      WT1  H
+ATOM   3684  OH2 TIP3W2261      -7.342 -25.757  17.115  1.00  0.00      WT1  O
+ATOM   3685  H1  TIP3W2261      -8.148 -25.276  17.126  1.00  0.00      WT1  H
+ATOM   3686  H2  TIP3W2261      -6.794 -25.234  17.707  1.00  0.00      WT1  H
+ATOM   3687  OH2 TIP3W2269      -1.946 -24.419  -2.556  1.00  0.00      WT1  O
+ATOM   3688  H1  TIP3W2269      -1.927 -24.463  -3.499  1.00  0.00      WT1  H
+ATOM   3689  H2  TIP3W2269      -1.051 -24.103  -2.283  1.00  0.00      WT1  H
+ATOM   3690  OH2 TIP3W2270     -19.412 -21.248 -17.240  1.00  0.00      WT1  O
+ATOM   3691  H1  TIP3W2270     -18.682 -21.334 -17.842  1.00  0.00      WT1  H
+ATOM   3692  H2  TIP3W2270     -19.382 -20.303 -17.065  1.00  0.00      WT1  H
+ATOM   3693  OH2 TIP3W2271       1.449 -20.970 -12.252  1.00  0.00      WT1  O
+ATOM   3694  H1  TIP3W2271       1.821 -20.060 -12.355  1.00  0.00      WT1  H
+ATOM   3695  H2  TIP3W2271       0.897 -21.065 -13.042  1.00  0.00      WT1  H
+ATOM   3696  OH2 TIP3W2272      -9.664 -29.496  -5.782  1.00  0.00      WT1  O
+ATOM   3697  H1  TIP3W2272     -10.165 -29.976  -5.105  1.00  0.00      WT1  H
+ATOM   3698  H2  TIP3W2272     -10.346 -29.411  -6.493  1.00  0.00      WT1  H
+ATOM   3699  OH2 TIP3W2273       6.986  -7.498  -4.378  1.00  0.00      WT1  O
+ATOM   3700  H1  TIP3W2273       7.621  -7.012  -3.882  1.00  0.00      WT1  H
+ATOM   3701  H2  TIP3W2273       7.438  -8.342  -4.450  1.00  0.00      WT1  H
+ATOM   3702  OH2 TIP3W2274      -8.831  -2.031  -4.534  1.00  0.00      WT1  O
+ATOM   3703  H1  TIP3W2274      -9.785  -2.077  -4.384  1.00  0.00      WT1  H
+ATOM   3704  H2  TIP3W2274      -8.702  -1.781  -5.416  1.00  0.00      WT1  H
+ATOM   3705  OH2 TIP3W2275      -1.743 -17.404 -14.602  1.00  0.00      WT1  O
+ATOM   3706  H1  TIP3W2275      -0.970 -16.752 -14.670  1.00  0.00      WT1  H
+ATOM   3707  H2  TIP3W2275      -2.538 -16.888 -14.639  1.00  0.00      WT1  H
+ATOM   3708  OH2 TIP3W2277      -8.942 -24.446  -2.248  1.00  0.00      WT1  O
+ATOM   3709  H1  TIP3W2277      -9.403 -25.249  -2.514  1.00  0.00      WT1  H
+ATOM   3710  H2  TIP3W2277      -9.568 -24.092  -1.507  1.00  0.00      WT1  H
+ATOM   3711  OH2 TIP3W2278       0.079 -26.777   3.757  1.00  0.00      WT1  O
+ATOM   3712  H1  TIP3W2278       0.070 -27.546   4.296  1.00  0.00      WT1  H
+ATOM   3713  H2  TIP3W2278       0.898 -26.915   3.226  1.00  0.00      WT1  H
+ATOM   3714  OH2 TIP3W2280     -15.974 -29.011  -6.152  1.00  0.00      WT1  O
+ATOM   3715  H1  TIP3W2280     -16.448 -29.420  -5.364  1.00  0.00      WT1  H
+ATOM   3716  H2  TIP3W2280     -16.338 -29.524  -6.888  1.00  0.00      WT1  H
+ATOM   3717  OH2 TIP3W2281     -12.668 -20.629   7.580  1.00  0.00      WT1  O
+ATOM   3718  H1  TIP3W2281     -12.834 -19.705   7.439  1.00  0.00      WT1  H
+ATOM   3719  H2  TIP3W2281     -13.282 -21.096   6.951  1.00  0.00      WT1  H
+ATOM   3720  OH2 TIP3W2282     -20.946 -22.924  19.632  1.00  0.00      WT1  O
+ATOM   3721  H1  TIP3W2282     -21.837 -23.029  19.289  1.00  0.00      WT1  H
+ATOM   3722  H2  TIP3W2282     -20.541 -22.131  19.232  1.00  0.00      WT1  H
+ATOM   3723  OH2 TIP3W2283     -16.791 -17.089  14.096  1.00  0.00      WT1  O
+ATOM   3724  H1  TIP3W2283     -17.747 -16.956  14.284  1.00  0.00      WT1  H
+ATOM   3725  H2  TIP3W2283     -16.533 -17.818  14.690  1.00  0.00      WT1  H
+ATOM   3726  OH2 TIP3W2284      -8.292 -16.008  10.788  1.00  0.00      WT1  O
+ATOM   3727  H1  TIP3W2284      -8.370 -15.098  10.415  1.00  0.00      WT1  H
+ATOM   3728  H2  TIP3W2284      -7.315 -16.184  10.725  1.00  0.00      WT1  H
+ATOM   3729  OH2 TIP3W2285       1.697 -27.448  18.341  1.00  0.00      WT1  O
+ATOM   3730  H1  TIP3W2285       1.411 -27.286  17.406  1.00  0.00      WT1  H
+ATOM   3731  H2  TIP3W2285       2.618 -27.750  18.260  1.00  0.00      WT1  H
+ATOM   3732  OH2 TIP3W2286     -14.244 -15.869  13.886  1.00  0.00      WT1  O
+ATOM   3733  H1  TIP3W2286     -13.719 -16.554  14.307  1.00  0.00      WT1  H
+ATOM   3734  H2  TIP3W2286     -15.165 -16.247  13.760  1.00  0.00      WT1  H
+ATOM   3735  OH2 TIP3W2288     -18.958 -16.954 -13.510  1.00  0.00      WT1  O
+ATOM   3736  H1  TIP3W2288     -18.982 -16.039 -13.829  1.00  0.00      WT1  H
+ATOM   3737  H2  TIP3W2288     -19.320 -16.929 -12.602  1.00  0.00      WT1  H
+ATOM   3738  OH2 TIP3W2290     -20.974   0.088 -18.660  1.00  0.00      WT1  O
+ATOM   3739  H1  TIP3W2290     -20.662  -0.579 -18.013  1.00  0.00      WT1  H
+ATOM   3740  H2  TIP3W2290     -21.908   0.150 -18.463  1.00  0.00      WT1  H
+ATOM   3741  OH2 TIP3W2292      -3.126 -26.816  -8.749  1.00  0.00      WT1  O
+ATOM   3742  H1  TIP3W2292      -2.390 -26.157  -8.549  1.00  0.00      WT1  H
+ATOM   3743  H2  TIP3W2292      -3.492 -26.532  -9.613  1.00  0.00      WT1  H
+ATOM   3744  OH2 TIP3W2293     -20.945 -14.143 -15.058  1.00  0.00      WT1  O
+ATOM   3745  H1  TIP3W2293     -21.831 -13.917 -15.186  1.00  0.00      WT1  H
+ATOM   3746  H2  TIP3W2293     -20.605 -13.404 -14.529  1.00  0.00      WT1  H
+ATOM   3747  OH2 TIP3W2294       6.909  -9.269  -7.304  1.00  0.00      WT1  O
+ATOM   3748  H1  TIP3W2294       6.553 -10.153  -7.035  1.00  0.00      WT1  H
+ATOM   3749  H2  TIP3W2294       7.852  -9.495  -7.402  1.00  0.00      WT1  H
+ATOM   3750  OH2 TIP3W2295     -13.870 -31.588  -1.623  1.00  0.00      WT1  O
+ATOM   3751  H1  TIP3W2295     -14.227 -32.008  -0.734  1.00  0.00      WT1  H
+ATOM   3752  H2  TIP3W2295     -12.964 -31.361  -1.504  1.00  0.00      WT1  H
+ATOM   3753  OH2 TIP3W2296       4.722 -21.766 -10.651  1.00  0.00      WT1  O
+ATOM   3754  H1  TIP3W2296       4.743 -22.123 -11.594  1.00  0.00      WT1  H
+ATOM   3755  H2  TIP3W2296       4.750 -20.810 -10.820  1.00  0.00      WT1  H
+ATOM   3756  OH2 TIP3W2298       0.626 -26.604   7.652  1.00  0.00      WT1  O
+ATOM   3757  H1  TIP3W2298       1.217 -26.893   8.363  1.00  0.00      WT1  H
+ATOM   3758  H2  TIP3W2298       1.222 -26.272   6.964  1.00  0.00      WT1  H
+ATOM   3759  OH2 TIP3W2299      -9.152  -7.070  10.196  1.00  0.00      WT1  O
+ATOM   3760  H1  TIP3W2299      -9.004  -8.043  10.336  1.00  0.00      WT1  H
+ATOM   3761  H2  TIP3W2299      -9.723  -6.958   9.394  1.00  0.00      WT1  H
+ATOM   3762  OH2 TIP3W2300      -8.117 -10.530   1.041  1.00  0.00      WT1  O
+ATOM   3763  H1  TIP3W2300      -7.262 -10.535   0.609  1.00  0.00      WT1  H
+ATOM   3764  H2  TIP3W2300      -8.161 -11.414   1.446  1.00  0.00      WT1  H
+ATOM   3765  OH2 TIP3W2301     -12.221 -22.696  10.265  1.00  0.00      WT1  O
+ATOM   3766  H1  TIP3W2301     -11.852 -22.701   9.358  1.00  0.00      WT1  H
+ATOM   3767  H2  TIP3W2301     -11.749 -21.981  10.715  1.00  0.00      WT1  H
+ATOM   3768  OH2 TIP3W2302      -7.477 -18.953   0.900  1.00  0.00      WT1  O
+ATOM   3769  H1  TIP3W2302      -7.053 -19.781   1.219  1.00  0.00      WT1  H
+ATOM   3770  H2  TIP3W2302      -6.804 -18.508   0.392  1.00  0.00      WT1  H
+ATOM   3771  OH2 TIP3W2305      -1.631 -30.430  21.228  1.00  0.00      WT1  O
+ATOM   3772  H1  TIP3W2305      -2.451 -30.832  21.328  1.00  0.00      WT1  H
+ATOM   3773  H2  TIP3W2305      -1.192 -30.683  22.037  1.00  0.00      WT1  H
+ATOM   3774  OH2 TIP3W2309      -8.317 -22.406 -18.825  1.00  0.00      WT1  O
+ATOM   3775  H1  TIP3W2309      -7.613 -21.879 -18.442  1.00  0.00      WT1  H
+ATOM   3776  H2  TIP3W2309      -8.896 -22.548 -18.102  1.00  0.00      WT1  H
+ATOM   3777  OH2 TIP3W2311      -7.895 -18.590 -14.144  1.00  0.00      WT1  O
+ATOM   3778  H1  TIP3W2311      -7.424 -18.035 -14.809  1.00  0.00      WT1  H
+ATOM   3779  H2  TIP3W2311      -8.765 -18.157 -14.081  1.00  0.00      WT1  H
+ATOM   3780  OH2 TIP3W2313       5.722 -24.656 -11.993  1.00  0.00      WT1  O
+ATOM   3781  H1  TIP3W2313       5.978 -25.582 -12.278  1.00  0.00      WT1  H
+ATOM   3782  H2  TIP3W2313       5.539 -24.756 -11.054  1.00  0.00      WT1  H
+ATOM   3783  OH2 TIP3W2316     -10.313 -26.983 -12.790  1.00  0.00      WT1  O
+ATOM   3784  H1  TIP3W2316     -10.202 -27.935 -12.984  1.00  0.00      WT1  H
+ATOM   3785  H2  TIP3W2316      -9.433 -26.693 -12.693  1.00  0.00      WT1  H
+ATOM   3786  OH2 TIP3W2317     -18.827 -19.154  -8.051  1.00  0.00      WT1  O
+ATOM   3787  H1  TIP3W2317     -19.034 -18.861  -7.135  1.00  0.00      WT1  H
+ATOM   3788  H2  TIP3W2317     -19.724 -19.086  -8.454  1.00  0.00      WT1  H
+ATOM   3789  OH2 TIP3W2318     -12.297  -8.371 -20.901  1.00  0.00      WT1  O
+ATOM   3790  H1  TIP3W2318     -12.239  -7.465 -21.176  1.00  0.00      WT1  H
+ATOM   3791  H2  TIP3W2318     -11.397  -8.543 -20.639  1.00  0.00      WT1  H
+ATOM   3792  OH2 TIP3W2321     -13.919  -6.506   7.558  1.00  0.00      WT1  O
+ATOM   3793  H1  TIP3W2321     -14.272  -7.204   6.893  1.00  0.00      WT1  H
+ATOM   3794  H2  TIP3W2321     -14.639  -6.519   8.236  1.00  0.00      WT1  H
+ATOM   3795  OH2 TIP3W2322       2.595 -18.440   5.414  1.00  0.00      WT1  O
+ATOM   3796  H1  TIP3W2322       2.625 -18.501   6.403  1.00  0.00      WT1  H
+ATOM   3797  H2  TIP3W2322       1.953 -19.196   5.260  1.00  0.00      WT1  H
+ATOM   3798  OH2 TIP3W2324     -18.056 -15.116  16.625  1.00  0.00      WT1  O
+ATOM   3799  H1  TIP3W2324     -18.442 -15.720  17.309  1.00  0.00      WT1  H
+ATOM   3800  H2  TIP3W2324     -18.691 -15.264  15.949  1.00  0.00      WT1  H
+ATOM   3801  OH2 TIP3W2325      -0.845 -15.341  16.892  1.00  0.00      WT1  O
+ATOM   3802  H1  TIP3W2325       0.052 -15.191  16.691  1.00  0.00      WT1  H
+ATOM   3803  H2  TIP3W2325      -1.172 -15.856  16.131  1.00  0.00      WT1  H
+ATOM   3804  OH2 TIP3W2326      -9.041 -19.783  12.974  1.00  0.00      WT1  O
+ATOM   3805  H1  TIP3W2326      -9.071 -19.387  13.861  1.00  0.00      WT1  H
+ATOM   3806  H2  TIP3W2326      -8.385 -20.534  13.053  1.00  0.00      WT1  H
+ATOM   3807  OH2 TIP3W2327     -18.504  -7.752  15.301  1.00  0.00      WT1  O
+ATOM   3808  H1  TIP3W2327     -18.223  -8.719  15.197  1.00  0.00      WT1  H
+ATOM   3809  H2  TIP3W2327     -19.446  -7.837  15.503  1.00  0.00      WT1  H
+ATOM   3810  OH2 TIP3W2328       1.934  -5.869  22.000  1.00  0.00      WT1  O
+ATOM   3811  H1  TIP3W2328       1.799  -5.265  21.251  1.00  0.00      WT1  H
+ATOM   3812  H2  TIP3W2328       1.913  -6.768  21.582  1.00  0.00      WT1  H
+ATOM   3813  OH2 TIP3W2329       2.989 -15.648 -21.252  1.00  0.00      WT1  O
+ATOM   3814  H1  TIP3W2329       2.858 -16.100 -20.374  1.00  0.00      WT1  H
+ATOM   3815  H2  TIP3W2329       3.178 -16.445 -21.839  1.00  0.00      WT1  H
+ATOM   3816  OH2 TIP3W2331       4.531 -19.003 -16.069  1.00  0.00      WT1  O
+ATOM   3817  H1  TIP3W2331       4.428 -19.065 -15.115  1.00  0.00      WT1  H
+ATOM   3818  H2  TIP3W2331       5.308 -19.534 -16.257  1.00  0.00      WT1  H
+ATOM   3819  OH2 TIP3W2332       3.464 -13.654 -12.748  1.00  0.00      WT1  O
+ATOM   3820  H1  TIP3W2332       3.314 -12.734 -12.829  1.00  0.00      WT1  H
+ATOM   3821  H2  TIP3W2332       3.869 -13.891 -13.647  1.00  0.00      WT1  H
+ATOM   3822  OH2 TIP3W2333      -9.484  -3.015 -16.880  1.00  0.00      WT1  O
+ATOM   3823  H1  TIP3W2333      -9.382  -2.171 -17.244  1.00  0.00      WT1  H
+ATOM   3824  H2  TIP3W2333      -9.313  -2.842 -15.933  1.00  0.00      WT1  H
+ATOM   3825  OH2 TIP3W2335     -15.267 -17.975  -8.179  1.00  0.00      WT1  O
+ATOM   3826  H1  TIP3W2335     -14.953 -17.088  -8.452  1.00  0.00      WT1  H
+ATOM   3827  H2  TIP3W2335     -14.884 -18.104  -7.261  1.00  0.00      WT1  H
+ATOM   3828  OH2 TIP3W2336       1.001   1.085 -17.618  1.00  0.00      WT1  O
+ATOM   3829  H1  TIP3W2336       0.364   0.819 -18.279  1.00  0.00      WT1  H
+ATOM   3830  H2  TIP3W2336       0.874   2.074 -17.523  1.00  0.00      WT1  H
+ATOM   3831  OH2 TIP3W2337      -3.425   3.222  -9.440  1.00  0.00      WT1  O
+ATOM   3832  H1  TIP3W2337      -4.074   3.324  -8.739  1.00  0.00      WT1  H
+ATOM   3833  H2  TIP3W2337      -2.560   3.392  -8.981  1.00  0.00      WT1  H
+ATOM   3834  OH2 TIP3W2338      -3.781   0.553 -10.674  1.00  0.00      WT1  O
+ATOM   3835  H1  TIP3W2338      -3.289  -0.240 -10.412  1.00  0.00      WT1  H
+ATOM   3836  H2  TIP3W2338      -3.031   1.203 -10.475  1.00  0.00      WT1  H
+ATOM   3837  OH2 TIP3W2339      -5.583 -10.172  -3.997  1.00  0.00      WT1  O
+ATOM   3838  H1  TIP3W2339      -5.192 -10.822  -4.622  1.00  0.00      WT1  H
+ATOM   3839  H2  TIP3W2339      -5.957 -10.594  -3.207  1.00  0.00      WT1  H
+ATOM   3840  OH2 TIP3W2340     -11.314  -9.122   7.734  1.00  0.00      WT1  O
+ATOM   3841  H1  TIP3W2340     -11.216  -8.217   8.029  1.00  0.00      WT1  H
+ATOM   3842  H2  TIP3W2340     -11.430  -9.064   6.770  1.00  0.00      WT1  H
+ATOM   3843  OH2 TIP3W2341      -8.150 -11.039  19.277  1.00  0.00      WT1  O
+ATOM   3844  H1  TIP3W2341      -8.524 -10.944  18.362  1.00  0.00      WT1  H
+ATOM   3845  H2  TIP3W2341      -8.903 -10.754  19.830  1.00  0.00      WT1  H
+ATOM   3846  OH2 TIP3W2342      -6.757 -12.868   7.887  1.00  0.00      WT1  O
+ATOM   3847  H1  TIP3W2342      -7.024 -11.894   7.813  1.00  0.00      WT1  H
+ATOM   3848  H2  TIP3W2342      -7.178 -13.192   8.737  1.00  0.00      WT1  H
+ATOM   3849  OH2 TIP3W2343      10.505   8.406   0.642  1.00  0.00      WT1  O
+ATOM   3850  H1  TIP3W2343       9.758   7.991   0.199  1.00  0.00      WT1  H
+ATOM   3851  H2  TIP3W2343      10.992   8.707  -0.122  1.00  0.00      WT1  H
+ATOM   3852  OH2 TIP3W2344      -7.837 -21.292  23.035  1.00  0.00      WT1  O
+ATOM   3853  H1  TIP3W2344      -7.910 -22.219  23.123  1.00  0.00      WT1  H
+ATOM   3854  H2  TIP3W2344      -6.935 -21.193  22.814  1.00  0.00      WT1  H
+ATOM   3855  OH2 TIP3W2345      -9.125 -16.639   3.547  1.00  0.00      WT1  O
+ATOM   3856  H1  TIP3W2345      -8.977 -16.041   4.316  1.00  0.00      WT1  H
+ATOM   3857  H2  TIP3W2345      -9.186 -17.536   3.971  1.00  0.00      WT1  H
+ATOM   3858  OH2 TIP3W2346       2.011 -21.828  10.013  1.00  0.00      WT1  O
+ATOM   3859  H1  TIP3W2346       1.636 -20.986  10.275  1.00  0.00      WT1  H
+ATOM   3860  H2  TIP3W2346       2.531 -22.098  10.780  1.00  0.00      WT1  H
+ATOM   3861  OH2 TIP3W2351      -5.296 -13.115 -20.835  1.00  0.00      WT1  O
+ATOM   3862  H1  TIP3W2351      -5.015 -13.994 -21.122  1.00  0.00      WT1  H
+ATOM   3863  H2  TIP3W2351      -5.338 -13.162 -19.848  1.00  0.00      WT1  H
+ATOM   3864  OH2 TIP3W2352      -3.820  -8.620 -19.210  1.00  0.00      WT1  O
+ATOM   3865  H1  TIP3W2352      -3.601  -9.400 -19.737  1.00  0.00      WT1  H
+ATOM   3866  H2  TIP3W2352      -4.150  -9.005 -18.412  1.00  0.00      WT1  H
+ATOM   3867  OH2 TIP3W2354      -5.723  -1.097 -15.851  1.00  0.00      WT1  O
+ATOM   3868  H1  TIP3W2354      -5.507  -0.135 -15.923  1.00  0.00      WT1  H
+ATOM   3869  H2  TIP3W2354      -4.875  -1.546 -15.975  1.00  0.00      WT1  H
+ATOM   3870  OH2 TIP3W2355      -3.520 -15.939 -16.397  1.00  0.00      WT1  O
+ATOM   3871  H1  TIP3W2355      -4.286 -15.477 -16.005  1.00  0.00      WT1  H
+ATOM   3872  H2  TIP3W2355      -3.842 -16.115 -17.311  1.00  0.00      WT1  H
+ATOM   3873  OH2 TIP3W2357     -19.469 -20.588 -13.124  1.00  0.00      WT1  O
+ATOM   3874  H1  TIP3W2357     -19.096 -19.911 -13.671  1.00  0.00      WT1  H
+ATOM   3875  H2  TIP3W2357     -18.649 -20.824 -12.655  1.00  0.00      WT1  H
+ATOM   3876  OH2 TIP3W2358     -22.037 -16.014 -12.828  1.00  0.00      WT1  O
+ATOM   3877  H1  TIP3W2358     -21.294 -16.085 -12.178  1.00  0.00      WT1  H
+ATOM   3878  H2  TIP3W2358     -21.921 -15.124 -13.222  1.00  0.00      WT1  H
+ATOM   3879  OH2 TIP3W2359      -1.182  -9.035  -9.771  1.00  0.00      WT1  O
+ATOM   3880  H1  TIP3W2359      -0.429  -8.575 -10.103  1.00  0.00      WT1  H
+ATOM   3881  H2  TIP3W2359      -0.884  -9.810  -9.258  1.00  0.00      WT1  H
+ATOM   3882  OH2 TIP3W2360     -12.093  -7.443   4.419  1.00  0.00      WT1  O
+ATOM   3883  H1  TIP3W2360     -11.446  -8.102   4.128  1.00  0.00      WT1  H
+ATOM   3884  H2  TIP3W2360     -12.870  -7.948   4.704  1.00  0.00      WT1  H
+ATOM   3885  OH2 TIP3W2361     -11.484  -4.688  10.610  1.00  0.00      WT1  O
+ATOM   3886  H1  TIP3W2361     -10.949  -3.906  10.298  1.00  0.00      WT1  H
+ATOM   3887  H2  TIP3W2361     -12.310  -4.234  10.883  1.00  0.00      WT1  H
+ATOM   3888  OH2 TIP3W2362      -4.963 -27.444   5.825  1.00  0.00      WT1  O
+ATOM   3889  H1  TIP3W2362      -4.122 -27.820   6.130  1.00  0.00      WT1  H
+ATOM   3890  H2  TIP3W2362      -5.368 -26.884   6.587  1.00  0.00      WT1  H
+ATOM   3891  OH2 TIP3W2363       4.120 -18.997  13.922  1.00  0.00      WT1  O
+ATOM   3892  H1  TIP3W2363       4.642 -18.528  13.278  1.00  0.00      WT1  H
+ATOM   3893  H2  TIP3W2363       4.467 -19.891  13.851  1.00  0.00      WT1  H
+ATOM   3894  OH2 TIP3W2364      -2.420   1.511  12.748  1.00  0.00      WT1  O
+ATOM   3895  H1  TIP3W2364      -1.567   1.508  13.339  1.00  0.00      WT1  H
+ATOM   3896  H2  TIP3W2364      -2.962   2.312  13.056  1.00  0.00      WT1  H
+ATOM   3897  OH2 TIP3W2365       7.663 -16.151   6.331  1.00  0.00      WT1  O
+ATOM   3898  H1  TIP3W2365       7.288 -15.400   5.938  1.00  0.00      WT1  H
+ATOM   3899  H2  TIP3W2365       6.976 -16.583   6.818  1.00  0.00      WT1  H
+ATOM   3900  OH2 TIP3W2367      -4.971  -1.905  13.224  1.00  0.00      WT1  O
+ATOM   3901  H1  TIP3W2367      -5.102  -2.261  12.362  1.00  0.00      WT1  H
+ATOM   3902  H2  TIP3W2367      -4.750  -0.951  13.104  1.00  0.00      WT1  H
+ATOM   3903  OH2 TIP3W2368       3.256 -16.761  18.893  1.00  0.00      WT1  O
+ATOM   3904  H1  TIP3W2368       2.624 -17.073  18.293  1.00  0.00      WT1  H
+ATOM   3905  H2  TIP3W2368       2.879 -15.848  19.072  1.00  0.00      WT1  H
+ATOM   3906  OH2 TIP3W2376      -5.650  -6.368 -19.243  1.00  0.00      WT1  O
+ATOM   3907  H1  TIP3W2376      -6.034  -6.892 -18.578  1.00  0.00      WT1  H
+ATOM   3908  H2  TIP3W2376      -4.855  -6.883 -19.510  1.00  0.00      WT1  H
+ATOM   3909  OH2 TIP3W2377      -5.239 -25.513 -10.484  1.00  0.00      WT1  O
+ATOM   3910  H1  TIP3W2377      -5.551 -25.126 -11.263  1.00  0.00      WT1  H
+ATOM   3911  H2  TIP3W2377      -4.898 -26.360 -10.808  1.00  0.00      WT1  H
+ATOM   3912  OH2 TIP3W2380      -6.775 -17.118 -15.994  1.00  0.00      WT1  O
+ATOM   3913  H1  TIP3W2380      -6.972 -17.438 -16.885  1.00  0.00      WT1  H
+ATOM   3914  H2  TIP3W2380      -6.562 -16.209 -16.207  1.00  0.00      WT1  H
+ATOM   3915  OH2 TIP3W2381      -3.652 -11.567  10.174  1.00  0.00      WT1  O
+ATOM   3916  H1  TIP3W2381      -3.815 -12.501  10.304  1.00  0.00      WT1  H
+ATOM   3917  H2  TIP3W2381      -3.674 -11.139  11.048  1.00  0.00      WT1  H
+ATOM   3918  OH2 TIP3W2383     -12.032  -0.631   6.774  1.00  0.00      WT1  O
+ATOM   3919  H1  TIP3W2383     -11.855  -1.543   6.449  1.00  0.00      WT1  H
+ATOM   3920  H2  TIP3W2383     -11.608  -0.058   6.129  1.00  0.00      WT1  H
+ATOM   3921  OH2 TIP3W2384      -7.108  -7.365  18.177  1.00  0.00      WT1  O
+ATOM   3922  H1  TIP3W2384      -6.660  -7.911  18.840  1.00  0.00      WT1  H
+ATOM   3923  H2  TIP3W2384      -6.433  -7.379  17.469  1.00  0.00      WT1  H
+ATOM   3924  OH2 TIP3W2385      -9.393   2.510   7.004  1.00  0.00      WT1  O
+ATOM   3925  H1  TIP3W2385      -9.374   1.746   6.479  1.00  0.00      WT1  H
+ATOM   3926  H2  TIP3W2385      -9.184   3.175   6.365  1.00  0.00      WT1  H
+ATOM   3927  OH2 TIP3W2392      -8.468  -0.698  22.176  1.00  0.00      WT1  O
+ATOM   3928  H1  TIP3W2392      -7.926   0.059  22.478  1.00  0.00      WT1  H
+ATOM   3929  H2  TIP3W2392      -7.754  -1.276  21.796  1.00  0.00      WT1  H
+ATOM   3930  OH2 TIP3W2395     -17.538  14.672 -22.422  1.00  0.00      WT1  O
+ATOM   3931  H1  TIP3W2395     -16.620  14.725 -22.102  1.00  0.00      WT1  H
+ATOM   3932  H2  TIP3W2395     -17.694  13.733 -22.471  1.00  0.00      WT1  H
+ATOM   3933  OH2 TIP3W2397     -15.292  -2.071 -18.762  1.00  0.00      WT1  O
+ATOM   3934  H1  TIP3W2397     -15.044  -1.345 -18.280  1.00  0.00      WT1  H
+ATOM   3935  H2  TIP3W2397     -14.466  -2.593 -18.779  1.00  0.00      WT1  H
+ATOM   3936  OH2 TIP3W2399     -11.032   5.918  -6.889  1.00  0.00      WT1  O
+ATOM   3937  H1  TIP3W2399     -10.638   5.525  -6.039  1.00  0.00      WT1  H
+ATOM   3938  H2  TIP3W2399     -10.194   6.262  -7.312  1.00  0.00      WT1  H
+ATOM   3939  OH2 TIP3W2400      -8.220   5.821  -7.233  1.00  0.00      WT1  O
+ATOM   3940  H1  TIP3W2400      -7.354   5.614  -7.524  1.00  0.00      WT1  H
+ATOM   3941  H2  TIP3W2400      -8.510   4.979  -6.846  1.00  0.00      WT1  H
+ATOM   3942  OH2 TIP3W2402     -11.968 -10.206   2.825  1.00  0.00      WT1  O
+ATOM   3943  H1  TIP3W2402     -12.637 -10.177   3.555  1.00  0.00      WT1  H
+ATOM   3944  H2  TIP3W2402     -11.643 -11.092   2.942  1.00  0.00      WT1  H
+ATOM   3945  OH2 TIP3W2404      -4.199   3.254  11.074  1.00  0.00      WT1  O
+ATOM   3946  H1  TIP3W2404      -4.767   2.592  11.518  1.00  0.00      WT1  H
+ATOM   3947  H2  TIP3W2404      -4.358   3.080  10.157  1.00  0.00      WT1  H
+ATOM   3948  OH2 TIP3W2405     -17.849  -5.509   6.059  1.00  0.00      WT1  O
+ATOM   3949  H1  TIP3W2405     -18.596  -4.895   6.057  1.00  0.00      WT1  H
+ATOM   3950  H2  TIP3W2405     -17.069  -4.940   5.915  1.00  0.00      WT1  H
+ATOM   3951  OH2 TIP3W2406      -4.087 -14.411  10.865  1.00  0.00      WT1  O
+ATOM   3952  H1  TIP3W2406      -3.545 -14.878  11.554  1.00  0.00      WT1  H
+ATOM   3953  H2  TIP3W2406      -4.050 -15.018  10.125  1.00  0.00      WT1  H
+ATOM   3954  OH2 TIP3W2407       5.593 -12.941  13.428  1.00  0.00      WT1  O
+ATOM   3955  H1  TIP3W2407       4.831 -13.276  13.073  1.00  0.00      WT1  H
+ATOM   3956  H2  TIP3W2407       5.883 -12.242  12.748  1.00  0.00      WT1  H
+ATOM   3957  OH2 TIP3W2416       9.500   4.237 -12.155  1.00  0.00      WT1  O
+ATOM   3958  H1  TIP3W2416       9.114   3.481 -11.615  1.00  0.00      WT1  H
+ATOM   3959  H2  TIP3W2416       8.807   4.360 -12.855  1.00  0.00      WT1  H
+ATOM   3960  OH2 TIP3W2417      -9.110  12.413 -17.265  1.00  0.00      WT1  O
+ATOM   3961  H1  TIP3W2417      -8.734  11.724 -16.726  1.00  0.00      WT1  H
+ATOM   3962  H2  TIP3W2417      -8.659  12.376 -18.112  1.00  0.00      WT1  H
+ATOM   3963  OH2 TIP3W2419      -3.441  -0.087 -21.145  1.00  0.00      WT1  O
+ATOM   3964  H1  TIP3W2419      -3.598  -1.020 -21.212  1.00  0.00      WT1  H
+ATOM   3965  H2  TIP3W2419      -4.334   0.262 -20.861  1.00  0.00      WT1  H
+ATOM   3966  OH2 TIP3W2420       6.964   3.049  -0.386  1.00  0.00      WT1  O
+ATOM   3967  H1  TIP3W2420       6.159   3.291  -0.826  1.00  0.00      WT1  H
+ATOM   3968  H2  TIP3W2420       7.358   3.943  -0.116  1.00  0.00      WT1  H
+ATOM   3969  OH2 TIP3W2421     -12.949  -0.704 -10.833  1.00  0.00      WT1  O
+ATOM   3970  H1  TIP3W2421     -13.035   0.223 -11.163  1.00  0.00      WT1  H
+ATOM   3971  H2  TIP3W2421     -12.209  -0.601 -10.167  1.00  0.00      WT1  H
+ATOM   3972  OH2 TIP3W2423      -9.828   9.115 -12.226  1.00  0.00      WT1  O
+ATOM   3973  H1  TIP3W2423      -9.094   9.473 -12.799  1.00  0.00      WT1  H
+ATOM   3974  H2  TIP3W2423     -10.431   9.883 -12.319  1.00  0.00      WT1  H
+ATOM   3975  OH2 TIP3W2424       4.859   4.126  12.925  1.00  0.00      WT1  O
+ATOM   3976  H1  TIP3W2424       4.641   4.918  13.409  1.00  0.00      WT1  H
+ATOM   3977  H2  TIP3W2424       4.138   3.512  13.251  1.00  0.00      WT1  H
+ATOM   3978  OH2 TIP3W2425      -9.191  11.533   6.042  1.00  0.00      WT1  O
+ATOM   3979  H1  TIP3W2425      -9.192  10.923   6.781  1.00  0.00      WT1  H
+ATOM   3980  H2  TIP3W2425      -9.579  10.994   5.279  1.00  0.00      WT1  H
+ATOM   3981  OH2 TIP3W2427       9.206  -7.339  14.207  1.00  0.00      WT1  O
+ATOM   3982  H1  TIP3W2427       9.631  -6.732  14.803  1.00  0.00      WT1  H
+ATOM   3983  H2  TIP3W2427       9.550  -8.191  14.552  1.00  0.00      WT1  H
+ATOM   3984  OH2 TIP3W2428      -0.208  12.809  15.798  1.00  0.00      WT1  O
+ATOM   3985  H1  TIP3W2428      -0.125  11.892  15.529  1.00  0.00      WT1  H
+ATOM   3986  H2  TIP3W2428       0.741  13.129  15.725  1.00  0.00      WT1  H
+ATOM   3987  OH2 TIP3W2430     -17.355   0.964  19.220  1.00  0.00      WT1  O
+ATOM   3988  H1  TIP3W2430     -16.572   0.366  19.468  1.00  0.00      WT1  H
+ATOM   3989  H2  TIP3W2430     -17.804   0.400  18.523  1.00  0.00      WT1  H
+ATOM   3990  OH2 TIP3W2431      -9.471  22.606  19.517  1.00  0.00      WT1  O
+ATOM   3991  H1  TIP3W2431      -8.831  22.594  18.847  1.00  0.00      WT1  H
+ATOM   3992  H2  TIP3W2431      -8.945  22.170  20.211  1.00  0.00      WT1  H
+ATOM   3993  OH2 TIP3W2436      -6.167  -1.028 -18.767  1.00  0.00      WT1  O
+ATOM   3994  H1  TIP3W2436      -6.083  -0.646 -17.910  1.00  0.00      WT1  H
+ATOM   3995  H2  TIP3W2436      -6.249  -1.983 -18.620  1.00  0.00      WT1  H
+ATOM   3996  OH2 TIP3W2440      -5.370  11.553 -13.815  1.00  0.00      WT1  O
+ATOM   3997  H1  TIP3W2440      -4.440  11.143 -13.906  1.00  0.00      WT1  H
+ATOM   3998  H2  TIP3W2440      -5.269  12.409 -14.229  1.00  0.00      WT1  H
+ATOM   3999  OH2 TIP3W2441     -11.675  13.073 -15.699  1.00  0.00      WT1  O
+ATOM   4000  H1  TIP3W2441     -10.799  13.050 -16.143  1.00  0.00      WT1  H
+ATOM   4001  H2  TIP3W2441     -12.234  12.565 -16.292  1.00  0.00      WT1  H
+ATOM   4002  OH2 TIP3W2443      -7.857   4.488   2.218  1.00  0.00      WT1  O
+ATOM   4003  H1  TIP3W2443      -7.808   5.328   1.750  1.00  0.00      WT1  H
+ATOM   4004  H2  TIP3W2443      -8.757   4.472   2.522  1.00  0.00      WT1  H
+ATOM   4005  OH2 TIP3W2446      -0.368   5.629  20.298  1.00  0.00      WT1  O
+ATOM   4006  H1  TIP3W2446       0.061   4.992  20.923  1.00  0.00      WT1  H
+ATOM   4007  H2  TIP3W2446       0.165   5.398  19.446  1.00  0.00      WT1  H
+ATOM   4008  OH2 TIP3W2447      -2.920  20.898  -8.907  1.00  0.00      WT1  O
+ATOM   4009  H1  TIP3W2447      -2.094  20.892  -8.442  1.00  0.00      WT1  H
+ATOM   4010  H2  TIP3W2447      -3.103  21.842  -9.087  1.00  0.00      WT1  H
+ATOM   4011  OH2 TIP3W2448       4.768  11.245  20.035  1.00  0.00      WT1  O
+ATOM   4012  H1  TIP3W2448       4.511  11.313  20.968  1.00  0.00      WT1  H
+ATOM   4013  H2  TIP3W2448       4.293  12.019  19.630  1.00  0.00      WT1  H
+ATOM   4014  OH2 TIP3W2449      -6.204 -12.490  14.219  1.00  0.00      WT1  O
+ATOM   4015  H1  TIP3W2449      -6.399 -13.343  13.761  1.00  0.00      WT1  H
+ATOM   4016  H2  TIP3W2449      -6.137 -12.728  15.135  1.00  0.00      WT1  H
+ATOM   4017  OH2 TIP3W2450      -2.099   4.202  15.113  1.00  0.00      WT1  O
+ATOM   4018  H1  TIP3W2450      -2.044   3.952  14.144  1.00  0.00      WT1  H
+ATOM   4019  H2  TIP3W2450      -2.665   4.999  15.034  1.00  0.00      WT1  H
+ATOM   4020  OH2 TIP3W2452      -1.519   2.810  22.649  1.00  0.00      WT1  O
+ATOM   4021  H1  TIP3W2452      -1.760   2.407  21.818  1.00  0.00      WT1  H
+ATOM   4022  H2  TIP3W2452      -1.854   3.760  22.538  1.00  0.00      WT1  H
+ATOM   4023  OH2 TIP3W2453       9.762 -13.662  20.899  1.00  0.00      WT1  O
+ATOM   4024  H1  TIP3W2453      10.008 -14.434  21.407  1.00  0.00      WT1  H
+ATOM   4025  H2  TIP3W2453       9.565 -13.080  21.582  1.00  0.00      WT1  H
+ATOM   4026  OH2 TIP3W2454      -5.762   8.525  21.594  1.00  0.00      WT1  O
+ATOM   4027  H1  TIP3W2454      -5.074   8.611  22.248  1.00  0.00      WT1  H
+ATOM   4028  H2  TIP3W2454      -5.355   8.114  20.805  1.00  0.00      WT1  H
+ATOM   4029  OH2 TIP3W2458       2.367   4.661 -20.279  1.00  0.00      WT1  O
+ATOM   4030  H1  TIP3W2458       3.029   4.560 -20.992  1.00  0.00      WT1  H
+ATOM   4031  H2  TIP3W2458       1.559   4.109 -20.627  1.00  0.00      WT1  H
+ATOM   4032  OH2 TIP3W2459      -3.323  15.246 -14.049  1.00  0.00      WT1  O
+ATOM   4033  H1  TIP3W2459      -3.830  14.929 -13.299  1.00  0.00      WT1  H
+ATOM   4034  H2  TIP3W2459      -3.216  16.215 -13.867  1.00  0.00      WT1  H
+ATOM   4035  OH2 TIP3W2460       0.806   3.742 -17.873  1.00  0.00      WT1  O
+ATOM   4036  H1  TIP3W2460      -0.132   3.846 -18.160  1.00  0.00      WT1  H
+ATOM   4037  H2  TIP3W2460       1.187   4.189 -18.637  1.00  0.00      WT1  H
+ATOM   4038  OH2 TIP3W2461      -1.116  24.881 -21.940  1.00  0.00      WT1  O
+ATOM   4039  H1  TIP3W2461      -1.598  24.627 -22.726  1.00  0.00      WT1  H
+ATOM   4040  H2  TIP3W2461      -0.520  25.562 -22.377  1.00  0.00      WT1  H
+ATOM   4041  OH2 TIP3W2462     -21.485  12.270  -0.012  1.00  0.00      WT1  O
+ATOM   4042  H1  TIP3W2462     -20.746  12.144   0.577  1.00  0.00      WT1  H
+ATOM   4043  H2  TIP3W2462     -21.618  13.262   0.051  1.00  0.00      WT1  H
+ATOM   4044  OH2 TIP3W2463     -12.949   3.924  -3.590  1.00  0.00      WT1  O
+ATOM   4045  H1  TIP3W2463     -12.118   3.779  -3.211  1.00  0.00      WT1  H
+ATOM   4046  H2  TIP3W2463     -12.934   3.273  -4.312  1.00  0.00      WT1  H
+ATOM   4047  OH2 TIP3W2464      -9.012  -0.913   2.595  1.00  0.00      WT1  O
+ATOM   4048  H1  TIP3W2464      -8.530  -0.789   1.806  1.00  0.00      WT1  H
+ATOM   4049  H2  TIP3W2464      -8.337  -1.364   3.120  1.00  0.00      WT1  H
+ATOM   4050  OH2 TIP3W2466       0.849   4.592  15.589  1.00  0.00      WT1  O
+ATOM   4051  H1  TIP3W2466      -0.015   4.387  15.247  1.00  0.00      WT1  H
+ATOM   4052  H2  TIP3W2466       1.358   4.392  14.824  1.00  0.00      WT1  H
+ATOM   4053  OH2 TIP3W2467      -6.985   5.509  10.655  1.00  0.00      WT1  O
+ATOM   4054  H1  TIP3W2467      -6.939   5.458   9.698  1.00  0.00      WT1  H
+ATOM   4055  H2  TIP3W2467      -6.623   6.403  10.800  1.00  0.00      WT1  H
+ATOM   4056  OH2 TIP3W2468     -20.429  26.547   7.506  1.00  0.00      WT1  O
+ATOM   4057  H1  TIP3W2468     -21.215  26.852   7.961  1.00  0.00      WT1  H
+ATOM   4058  H2  TIP3W2468     -19.637  26.865   8.041  1.00  0.00      WT1  H
+ATOM   4059  OH2 TIP3W2471     -20.276   6.845  19.864  1.00  0.00      WT1  O
+ATOM   4060  H1  TIP3W2471     -19.930   6.135  20.407  1.00  0.00      WT1  H
+ATOM   4061  H2  TIP3W2471     -21.161   6.559  19.592  1.00  0.00      WT1  H
+ATOM   4062  OH2 TIP3W2473      -2.922  -5.500  18.569  1.00  0.00      WT1  O
+ATOM   4063  H1  TIP3W2473      -3.015  -5.449  17.636  1.00  0.00      WT1  H
+ATOM   4064  H2  TIP3W2473      -2.874  -6.441  18.785  1.00  0.00      WT1  H
+ATOM   4065  OH2 TIP3W2479      -9.905   1.287  -0.182  1.00  0.00      WT1  O
+ATOM   4066  H1  TIP3W2479     -10.072   1.084  -1.117  1.00  0.00      WT1  H
+ATOM   4067  H2  TIP3W2479     -10.549   0.720   0.248  1.00  0.00      WT1  H
+ATOM   4068  OH2 TIP3W2480      -4.848  11.608  -4.949  1.00  0.00      WT1  O
+ATOM   4069  H1  TIP3W2480      -4.709  11.539  -5.886  1.00  0.00      WT1  H
+ATOM   4070  H2  TIP3W2480      -3.963  11.875  -4.579  1.00  0.00      WT1  H
+ATOM   4071  OH2 TIP3W2482     -14.613   5.050 -22.356  1.00  0.00      WT1  O
+ATOM   4072  H1  TIP3W2482     -14.631   5.554 -21.494  1.00  0.00      WT1  H
+ATOM   4073  H2  TIP3W2482     -15.451   5.325 -22.803  1.00  0.00      WT1  H
+ATOM   4074  OH2 TIP3W2483      -7.749  12.850 -11.487  1.00  0.00      WT1  O
+ATOM   4075  H1  TIP3W2483      -8.555  12.975 -10.977  1.00  0.00      WT1  H
+ATOM   4076  H2  TIP3W2483      -8.166  12.704 -12.368  1.00  0.00      WT1  H
+ATOM   4077  OH2 TIP3W2484     -15.178   7.759  -3.520  1.00  0.00      WT1  O
+ATOM   4078  H1  TIP3W2484     -14.466   7.130  -3.925  1.00  0.00      WT1  H
+ATOM   4079  H2  TIP3W2484     -15.043   8.546  -4.031  1.00  0.00      WT1  H
+ATOM   4080  OH2 TIP3W2485       1.731   2.383  19.287  1.00  0.00      WT1  O
+ATOM   4081  H1  TIP3W2485       2.067   1.825  18.596  1.00  0.00      WT1  H
+ATOM   4082  H2  TIP3W2485       2.147   2.092  20.060  1.00  0.00      WT1  H
+ATOM   4083  OH2 TIP3W2486       0.917  13.159   9.992  1.00  0.00      WT1  O
+ATOM   4084  H1  TIP3W2486       1.429  12.422  10.061  1.00  0.00      WT1  H
+ATOM   4085  H2  TIP3W2486       1.525  13.780   9.650  1.00  0.00      WT1  H
+ATOM   4086  OH2 TIP3W2487     -10.717  13.822   5.311  1.00  0.00      WT1  O
+ATOM   4087  H1  TIP3W2487     -11.484  13.312   5.438  1.00  0.00      WT1  H
+ATOM   4088  H2  TIP3W2487      -9.967  13.241   5.254  1.00  0.00      WT1  H
+ATOM   4089  OH2 TIP3W2488      -9.702   6.725  10.010  1.00  0.00      WT1  O
+ATOM   4090  H1  TIP3W2488     -10.200   5.999   9.529  1.00  0.00      WT1  H
+ATOM   4091  H2  TIP3W2488      -8.957   6.368  10.463  1.00  0.00      WT1  H
+ATOM   4092  OH2 TIP3W2489      -7.638  10.423  10.824  1.00  0.00      WT1  O
+ATOM   4093  H1  TIP3W2489      -8.050  10.503  11.693  1.00  0.00      WT1  H
+ATOM   4094  H2  TIP3W2489      -7.374   9.486  10.883  1.00  0.00      WT1  H
+ATOM   4095  OH2 TIP3W2491      -5.483  20.363  20.091  1.00  0.00      WT1  O
+ATOM   4096  H1  TIP3W2491      -4.698  20.008  19.620  1.00  0.00      WT1  H
+ATOM   4097  H2  TIP3W2491      -6.107  19.611  20.102  1.00  0.00      WT1  H
+ATOM   4098  OH2 TIP3W2492      -3.820   6.669  14.584  1.00  0.00      WT1  O
+ATOM   4099  H1  TIP3W2492      -4.768   6.480  14.787  1.00  0.00      WT1  H
+ATOM   4100  H2  TIP3W2492      -3.628   7.390  15.159  1.00  0.00      WT1  H
+ATOM   4101  OH2 TIP3W2494       4.069  18.082   1.955  1.00  0.00      WT1  O
+ATOM   4102  H1  TIP3W2494       4.428  17.329   2.580  1.00  0.00      WT1  H
+ATOM   4103  H2  TIP3W2494       4.058  18.889   2.493  1.00  0.00      WT1  H
+ATOM   4104  OH2 TIP3W2499      -0.635  19.455 -14.637  1.00  0.00      WT1  O
+ATOM   4105  H1  TIP3W2499      -1.273  20.179 -14.707  1.00  0.00      WT1  H
+ATOM   4106  H2  TIP3W2499       0.042  19.784 -14.007  1.00  0.00      WT1  H
+ATOM   4107  OH2 TIP3W2500     -20.430   9.414  -7.382  1.00  0.00      WT1  O
+ATOM   4108  H1  TIP3W2500     -20.916   9.410  -6.525  1.00  0.00      WT1  H
+ATOM   4109  H2  TIP3W2500     -19.673   8.788  -7.266  1.00  0.00      WT1  H
+ATOM   4110  OH2 TIP3W2501      12.155   6.272  -0.203  1.00  0.00      WT1  O
+ATOM   4111  H1  TIP3W2501      12.251   6.409  -1.144  1.00  0.00      WT1  H
+ATOM   4112  H2  TIP3W2501      11.262   6.585  -0.016  1.00  0.00      WT1  H
+ATOM   4113  OH2 TIP3W2503     -10.275  14.785 -11.056  1.00  0.00      WT1  O
+ATOM   4114  H1  TIP3W2503     -10.300  13.913 -10.752  1.00  0.00      WT1  H
+ATOM   4115  H2  TIP3W2503      -9.834  15.291 -10.296  1.00  0.00      WT1  H
+ATOM   4116  OH2 TIP3W2504       7.241   9.749  12.426  1.00  0.00      WT1  O
+ATOM   4117  H1  TIP3W2504       6.854   9.092  11.873  1.00  0.00      WT1  H
+ATOM   4118  H2  TIP3W2504       8.165   9.675  12.119  1.00  0.00      WT1  H
+ATOM   4119  OH2 TIP3W2507       6.556   1.365   8.458  1.00  0.00      WT1  O
+ATOM   4120  H1  TIP3W2507       6.286   0.706   9.081  1.00  0.00      WT1  H
+ATOM   4121  H2  TIP3W2507       5.862   1.359   7.804  1.00  0.00      WT1  H
+ATOM   4122  OH2 TIP3W2508     -11.382  -2.274  -3.750  1.00  0.00      WT1  O
+ATOM   4123  H1  TIP3W2508     -11.364  -1.330  -3.461  1.00  0.00      WT1  H
+ATOM   4124  H2  TIP3W2508     -11.359  -2.739  -2.886  1.00  0.00      WT1  H
+ATOM   4125  OH2 TIP3W2509      15.315  11.625   5.097  1.00  0.00      WT1  O
+ATOM   4126  H1  TIP3W2509      14.537  11.907   4.568  1.00  0.00      WT1  H
+ATOM   4127  H2  TIP3W2509      16.068  12.216   4.942  1.00  0.00      WT1  H
+ATOM   4128  OH2 TIP3W2510      -7.516  24.284  15.248  1.00  0.00      WT1  O
+ATOM   4129  H1  TIP3W2510      -7.396  23.377  15.420  1.00  0.00      WT1  H
+ATOM   4130  H2  TIP3W2510      -6.629  24.612  15.141  1.00  0.00      WT1  H
+ATOM   4131  OH2 TIP3W2511     -13.532  10.715   7.687  1.00  0.00      WT1  O
+ATOM   4132  H1  TIP3W2511     -13.383  11.418   6.940  1.00  0.00      WT1  H
+ATOM   4133  H2  TIP3W2511     -14.119  10.135   7.277  1.00  0.00      WT1  H
+ATOM   4134  OH2 TIP3W2512      -5.759  11.142   8.736  1.00  0.00      WT1  O
+ATOM   4135  H1  TIP3W2512      -6.249  11.828   8.311  1.00  0.00      WT1  H
+ATOM   4136  H2  TIP3W2512      -6.385  10.841   9.383  1.00  0.00      WT1  H
+ATOM   4137  OH2 TIP3W2513      -1.103  -5.735  20.684  1.00  0.00      WT1  O
+ATOM   4138  H1  TIP3W2513      -1.899  -5.660  20.136  1.00  0.00      WT1  H
+ATOM   4139  H2  TIP3W2513      -0.929  -4.788  20.960  1.00  0.00      WT1  H
+ATOM   4140  OH2 TIP3W2514      -5.694  13.248  20.745  1.00  0.00      WT1  O
+ATOM   4141  H1  TIP3W2514      -6.096  13.356  21.665  1.00  0.00      WT1  H
+ATOM   4142  H2  TIP3W2514      -4.918  13.868  20.873  1.00  0.00      WT1  H
+ATOM   4143  OH2 TIP3W2515      -6.368  10.413  14.428  1.00  0.00      WT1  O
+ATOM   4144  H1  TIP3W2515      -5.792  10.934  13.870  1.00  0.00      WT1  H
+ATOM   4145  H2  TIP3W2515      -6.072  10.610  15.357  1.00  0.00      WT1  H
+ATOM   4146  OH2 TIP3W2519     -16.243   8.795 -15.480  1.00  0.00      WT1  O
+ATOM   4147  H1  TIP3W2519     -16.894   9.274 -14.928  1.00  0.00      WT1  H
+ATOM   4148  H2  TIP3W2519     -15.381   8.786 -14.985  1.00  0.00      WT1  H
+ATOM   4149  OH2 TIP3W2521     -17.593  13.391  -8.556  1.00  0.00      WT1  O
+ATOM   4150  H1  TIP3W2521     -17.441  14.253  -8.193  1.00  0.00      WT1  H
+ATOM   4151  H2  TIP3W2521     -18.520  13.135  -8.264  1.00  0.00      WT1  H
+ATOM   4152  OH2 TIP3W2522       8.277  24.616 -21.580  1.00  0.00      WT1  O
+ATOM   4153  H1  TIP3W2522       8.314  25.594 -21.469  1.00  0.00      WT1  H
+ATOM   4154  H2  TIP3W2522       7.531  24.572 -22.203  1.00  0.00      WT1  H
+ATOM   4155  OH2 TIP3W2523      -7.148   9.520 -13.680  1.00  0.00      WT1  O
+ATOM   4156  H1  TIP3W2523      -7.188   8.982 -14.429  1.00  0.00      WT1  H
+ATOM   4157  H2  TIP3W2523      -6.456  10.209 -13.918  1.00  0.00      WT1  H
+ATOM   4158  OH2 TIP3W2525     -19.067  20.728 -20.434  1.00  0.00      WT1  O
+ATOM   4159  H1  TIP3W2525     -19.596  21.409 -20.907  1.00  0.00      WT1  H
+ATOM   4160  H2  TIP3W2525     -18.957  20.038 -21.120  1.00  0.00      WT1  H
+ATOM   4161  OH2 TIP3W2526      -9.550  16.107 -13.305  1.00  0.00      WT1  O
+ATOM   4162  H1  TIP3W2526      -8.674  16.420 -13.074  1.00  0.00      WT1  H
+ATOM   4163  H2  TIP3W2526      -9.768  15.631 -12.457  1.00  0.00      WT1  H
+ATOM   4164  OH2 TIP3W2527       3.421  22.589  -6.076  1.00  0.00      WT1  O
+ATOM   4165  H1  TIP3W2527       3.066  23.502  -6.076  1.00  0.00      WT1  H
+ATOM   4166  H2  TIP3W2527       4.279  22.651  -5.548  1.00  0.00      WT1  H
+ATOM   4167  OH2 TIP3W2528      -1.069   8.592  -9.879  1.00  0.00      WT1  O
+ATOM   4168  H1  TIP3W2528      -0.904   9.219 -10.560  1.00  0.00      WT1  H
+ATOM   4169  H2  TIP3W2528      -1.083   7.800 -10.362  1.00  0.00      WT1  H
+ATOM   4170  OH2 TIP3W2529     -13.328  19.792  -9.550  1.00  0.00      WT1  O
+ATOM   4171  H1  TIP3W2529     -12.428  19.868  -9.860  1.00  0.00      WT1  H
+ATOM   4172  H2  TIP3W2529     -13.202  19.569  -8.593  1.00  0.00      WT1  H
+ATOM   4173  OH2 TIP3W2531       4.923  15.476  12.591  1.00  0.00      WT1  O
+ATOM   4174  H1  TIP3W2531       5.278  15.269  13.409  1.00  0.00      WT1  H
+ATOM   4175  H2  TIP3W2531       4.596  14.644  12.311  1.00  0.00      WT1  H
+ATOM   4176  OH2 TIP3W2532     -10.588  26.758  21.317  1.00  0.00      WT1  O
+ATOM   4177  H1  TIP3W2532     -11.045  27.461  21.934  1.00  0.00      WT1  H
+ATOM   4178  H2  TIP3W2532     -10.634  27.236  20.438  1.00  0.00      WT1  H
+ATOM   4179  OH2 TIP3W2533      -6.485  22.942  11.585  1.00  0.00      WT1  O
+ATOM   4180  H1  TIP3W2533      -6.689  23.851  11.971  1.00  0.00      WT1  H
+ATOM   4181  H2  TIP3W2533      -7.136  22.382  11.956  1.00  0.00      WT1  H
+ATOM   4182  OH2 TIP3W2539     -13.844  22.100 -22.240  1.00  0.00      WT1  O
+ATOM   4183  H1  TIP3W2539     -14.063  22.550 -21.436  1.00  0.00      WT1  H
+ATOM   4184  H2  TIP3W2539     -12.912  22.071 -22.148  1.00  0.00      WT1  H
+ATOM   4185  OH2 TIP3W2540     -11.049  12.356 -21.080  1.00  0.00      WT1  O
+ATOM   4186  H1  TIP3W2540     -11.637  12.745 -21.714  1.00  0.00      WT1  H
+ATOM   4187  H2  TIP3W2540     -10.239  12.476 -21.501  1.00  0.00      WT1  H
+ATOM   4188  OH2 TIP3W2541     -14.290   2.386 -17.386  1.00  0.00      WT1  O
+ATOM   4189  H1  TIP3W2541     -14.958   2.295 -18.080  1.00  0.00      WT1  H
+ATOM   4190  H2  TIP3W2541     -13.674   3.080 -17.707  1.00  0.00      WT1  H
+ATOM   4191  OH2 TIP3W2544      -7.371  14.117  -3.584  1.00  0.00      WT1  O
+ATOM   4192  H1  TIP3W2544      -6.455  13.956  -3.829  1.00  0.00      WT1  H
+ATOM   4193  H2  TIP3W2544      -7.780  14.593  -4.260  1.00  0.00      WT1  H
+ATOM   4194  OH2 TIP3W2545       2.831  18.063  -7.366  1.00  0.00      WT1  O
+ATOM   4195  H1  TIP3W2545       3.044  18.940  -7.762  1.00  0.00      WT1  H
+ATOM   4196  H2  TIP3W2545       2.289  18.224  -6.572  1.00  0.00      WT1  H
+ATOM   4197  OH2 TIP3W2547       8.027  19.650 -16.174  1.00  0.00      WT1  O
+ATOM   4198  H1  TIP3W2547       7.768  20.016 -15.257  1.00  0.00      WT1  H
+ATOM   4199  H2  TIP3W2547       7.338  19.969 -16.752  1.00  0.00      WT1  H
+ATOM   4200  OH2 TIP3W2548      -9.930  22.681  -4.857  1.00  0.00      WT1  O
+ATOM   4201  H1  TIP3W2548     -10.455  23.221  -4.199  1.00  0.00      WT1  H
+ATOM   4202  H2  TIP3W2548     -10.461  21.831  -5.107  1.00  0.00      WT1  H
+ATOM   4203  OH2 TIP3W2549      -4.887  24.240   2.785  1.00  0.00      WT1  O
+ATOM   4204  H1  TIP3W2549      -4.468  23.516   3.282  1.00  0.00      WT1  H
+ATOM   4205  H2  TIP3W2549      -5.151  24.805   3.479  1.00  0.00      WT1  H
+ATOM   4206  OH2 TIP3W2550       0.412  23.820   8.087  1.00  0.00      WT1  O
+ATOM   4207  H1  TIP3W2550       1.000  23.125   7.704  1.00  0.00      WT1  H
+ATOM   4208  H2  TIP3W2550       0.374  23.664   9.054  1.00  0.00      WT1  H
+ATOM   4209  OH2 TIP3W2551       0.726  15.597   4.185  1.00  0.00      WT1  O
+ATOM   4210  H1  TIP3W2551       1.289  14.751   4.118  1.00  0.00      WT1  H
+ATOM   4211  H2  TIP3W2551       0.873  15.960   5.106  1.00  0.00      WT1  H
+ATOM   4212  OH2 TIP3W2552     -13.389  18.243  14.756  1.00  0.00      WT1  O
+ATOM   4213  H1  TIP3W2552     -12.939  18.617  15.447  1.00  0.00      WT1  H
+ATOM   4214  H2  TIP3W2552     -14.072  17.631  15.164  1.00  0.00      WT1  H
+ATOM   4215  OH2 TIP3W2553       3.018  20.353   3.286  1.00  0.00      WT1  O
+ATOM   4216  H1  TIP3W2553       2.427  21.094   3.020  1.00  0.00      WT1  H
+ATOM   4217  H2  TIP3W2553       2.520  19.841   3.922  1.00  0.00      WT1  H
+ATOM   4218  OH2 TIP3W2554     -11.255  27.960  11.707  1.00  0.00      WT1  O
+ATOM   4219  H1  TIP3W2554     -10.544  28.346  12.275  1.00  0.00      WT1  H
+ATOM   4220  H2  TIP3W2554     -11.311  27.083  12.111  1.00  0.00      WT1  H
+ATOM   4221  OH2 TIP3W2556      -8.232  27.556  22.810  1.00  0.00      WT1  O
+ATOM   4222  H1  TIP3W2556      -8.990  27.198  22.463  1.00  0.00      WT1  H
+ATOM   4223  H2  TIP3W2556      -7.776  28.028  22.115  1.00  0.00      WT1  H
+ATOM   4224  OH2 TIP3W2558       2.009  23.842  21.040  1.00  0.00      WT1  O
+ATOM   4225  H1  TIP3W2558       1.681  23.473  21.830  1.00  0.00      WT1  H
+ATOM   4226  H2  TIP3W2558       1.319  23.465  20.418  1.00  0.00      WT1  H
+ATOM   4227  OH2 TIP3W2562       0.406  11.432 -22.646  1.00  0.00      WT1  O
+ATOM   4228  H1  TIP3W2562       0.096  12.347 -22.996  1.00  0.00      WT1  H
+ATOM   4229  H2  TIP3W2562       0.836  11.667 -21.816  1.00  0.00      WT1  H
+ATOM   4230  OH2 TIP3W2563      -4.436   9.872 -19.151  1.00  0.00      WT1  O
+ATOM   4231  H1  TIP3W2563      -4.753   9.163 -19.694  1.00  0.00      WT1  H
+ATOM   4232  H2  TIP3W2563      -5.282  10.385 -18.997  1.00  0.00      WT1  H
+ATOM   4233  OH2 TIP3W2564      -5.276  21.699 -19.232  1.00  0.00      WT1  O
+ATOM   4234  H1  TIP3W2564      -5.748  21.609 -20.115  1.00  0.00      WT1  H
+ATOM   4235  H2  TIP3W2564      -5.972  21.967 -18.645  1.00  0.00      WT1  H
+ATOM   4236  OH2 TIP3W2565       0.432  18.360 -16.863  1.00  0.00      WT1  O
+ATOM   4237  H1  TIP3W2565       0.744  19.161 -17.349  1.00  0.00      WT1  H
+ATOM   4238  H2  TIP3W2565       0.129  18.786 -16.014  1.00  0.00      WT1  H
+ATOM   4239  OH2 TIP3W2567      -9.979  27.305  -6.200  1.00  0.00      WT1  O
+ATOM   4240  H1  TIP3W2567      -9.085  27.423  -5.800  1.00  0.00      WT1  H
+ATOM   4241  H2  TIP3W2567     -10.468  27.998  -5.731  1.00  0.00      WT1  H
+ATOM   4242  OH2 TIP3W2568     -20.225  30.700   1.511  1.00  0.00      WT1  O
+ATOM   4243  H1  TIP3W2568     -20.267  31.114   0.662  1.00  0.00      WT1  H
+ATOM   4244  H2  TIP3W2568     -21.164  30.696   1.788  1.00  0.00      WT1  H
+ATOM   4245  OH2 TIP3W2569     -12.232  31.016   0.738  1.00  0.00      WT1  O
+ATOM   4246  H1  TIP3W2569     -12.974  30.669   0.153  1.00  0.00      WT1  H
+ATOM   4247  H2  TIP3W2569     -12.530  31.967   0.921  1.00  0.00      WT1  H
+ATOM   4248  OH2 TIP3W2570     -18.388  26.333  -9.100  1.00  0.00      WT1  O
+ATOM   4249  H1  TIP3W2570     -18.983  25.831  -9.680  1.00  0.00      WT1  H
+ATOM   4250  H2  TIP3W2570     -17.999  27.039  -9.675  1.00  0.00      WT1  H
+ATOM   4251  OH2 TIP3W2571      -1.267  28.409   3.604  1.00  0.00      WT1  O
+ATOM   4252  H1  TIP3W2571      -0.400  27.951   3.599  1.00  0.00      WT1  H
+ATOM   4253  H2  TIP3W2571      -1.615  28.360   2.715  1.00  0.00      WT1  H
+ATOM   4254  OH2 TIP3W2572      -9.700  26.899   6.286  1.00  0.00      WT1  O
+ATOM   4255  H1  TIP3W2572     -10.419  26.199   6.305  1.00  0.00      WT1  H
+ATOM   4256  H2  TIP3W2572      -9.871  27.337   5.445  1.00  0.00      WT1  H
+ATOM   4257  OH2 TIP3W2574     -13.976  20.614  10.116  1.00  0.00      WT1  O
+ATOM   4258  H1  TIP3W2574     -14.383  21.487   9.905  1.00  0.00      WT1  H
+ATOM   4259  H2  TIP3W2574     -14.721  20.006  10.152  1.00  0.00      WT1  H
+ATOM   4260  OH2 TIP3W2575       0.695  22.556  18.784  1.00  0.00      WT1  O
+ATOM   4261  H1  TIP3W2575       0.248  23.376  18.593  1.00  0.00      WT1  H
+ATOM   4262  H2  TIP3W2575       0.607  22.053  18.007  1.00  0.00      WT1  H
+ATOM   4263  OH2 TIP3W2580       3.162  20.410 -20.202  1.00  0.00      WT1  O
+ATOM   4264  H1  TIP3W2580       3.669  20.949 -20.802  1.00  0.00      WT1  H
+ATOM   4265  H2  TIP3W2580       3.753  19.792 -19.835  1.00  0.00      WT1  H
+ATOM   4266  OH2 TIP3W2582      -9.281   4.561 -22.422  1.00  0.00      WT1  O
+ATOM   4267  H1  TIP3W2582     -10.237   4.670 -22.599  1.00  0.00      WT1  H
+ATOM   4268  H2  TIP3W2582      -8.853   5.384 -22.651  1.00  0.00      WT1  H
+ATOM   4269  OH2 TIP3W2584      -9.569  15.222 -16.232  1.00  0.00      WT1  O
+ATOM   4270  H1  TIP3W2584      -8.854  14.615 -16.521  1.00  0.00      WT1  H
+ATOM   4271  H2  TIP3W2584      -9.189  15.730 -15.526  1.00  0.00      WT1  H
+ATOM   4272  OH2 TIP3W2587       2.514 -26.664  -1.315  1.00  0.00      WT1  O
+ATOM   4273  H1  TIP3W2587       2.858 -27.319  -2.009  1.00  0.00      WT1  H
+ATOM   4274  H2  TIP3W2587       3.135 -26.831  -0.598  1.00  0.00      WT1  H
+ATOM   4275  OH2 TIP3W2588     -14.137  18.852  -1.687  1.00  0.00      WT1  O
+ATOM   4276  H1  TIP3W2588     -14.396  19.533  -0.995  1.00  0.00      WT1  H
+ATOM   4277  H2  TIP3W2588     -14.439  19.295  -2.432  1.00  0.00      WT1  H
+ATOM   4278  OH2 TIP3W2589     -17.103  17.373  -4.815  1.00  0.00      WT1  O
+ATOM   4279  H1  TIP3W2589     -16.312  16.792  -4.784  1.00  0.00      WT1  H
+ATOM   4280  H2  TIP3W2589     -16.613  18.252  -4.842  1.00  0.00      WT1  H
+ATOM   4281  OH2 TIP3W2590      -4.452 -31.058  21.855  1.00  0.00      WT1  O
+ATOM   4282  H1  TIP3W2590      -4.701 -31.790  21.318  1.00  0.00      WT1  H
+ATOM   4283  H2  TIP3W2590      -4.742 -30.297  21.320  1.00  0.00      WT1  H
+ATOM   4284  OH2 TIP3W2591     -13.071 -31.796   7.133  1.00  0.00      WT1  O
+ATOM   4285  H1  TIP3W2591     -12.579 -32.164   6.402  1.00  0.00      WT1  H
+ATOM   4286  H2  TIP3W2591     -12.276 -31.371   7.670  1.00  0.00      WT1  H
+ATOM   4287  OH2 TIP3W2592      -9.725  20.877   9.507  1.00  0.00      WT1  O
+ATOM   4288  H1  TIP3W2592     -10.282  20.283   9.004  1.00  0.00      WT1  H
+ATOM   4289  H2  TIP3W2592      -9.586  20.367  10.279  1.00  0.00      WT1  H
+ATOM   4290  OH2 TIP3W2593      -4.971  29.660  12.591  1.00  0.00      WT1  O
+ATOM   4291  H1  TIP3W2593      -4.524  29.106  11.978  1.00  0.00      WT1  H
+ATOM   4292  H2  TIP3W2593      -4.258  30.328  12.832  1.00  0.00      WT1  H
+ATOM   4293  OH2 TIP3W2594      -6.916  28.631   7.157  1.00  0.00      WT1  O
+ATOM   4294  H1  TIP3W2594      -7.096  28.958   6.263  1.00  0.00      WT1  H
+ATOM   4295  H2  TIP3W2594      -7.260  29.296   7.783  1.00  0.00      WT1  H
+ATOM   4296  OH2 TIP3W2595      -0.623  21.136  12.955  1.00  0.00      WT1  O
+ATOM   4297  H1  TIP3W2595      -1.378  20.541  12.831  1.00  0.00      WT1  H
+ATOM   4298  H2  TIP3W2595      -0.975  21.690  13.694  1.00  0.00      WT1  H
+ATOM   4299  OH2 TIP3W2596       2.931  24.586  17.005  1.00  0.00      WT1  O
+ATOM   4300  H1  TIP3W2596       2.374  24.839  17.767  1.00  0.00      WT1  H
+ATOM   4301  H2  TIP3W2596       2.299  24.131  16.442  1.00  0.00      WT1  H
+ATOM   4302  OH2 TIP3W2598     -14.264   6.260  18.690  1.00  0.00      WT1  O
+ATOM   4303  H1  TIP3W2598     -14.812   6.659  18.014  1.00  0.00      WT1  H
+ATOM   4304  H2  TIP3W2598     -14.605   6.538  19.518  1.00  0.00      WT1  H
+ATOM   4305  OH2 TIP3W2606      -4.259 -32.032 -11.736  1.00  0.00      WT1  O
+ATOM   4306  H1  TIP3W2606      -3.761 -32.266 -10.900  1.00  0.00      WT1  H
+ATOM   4307  H2  TIP3W2606      -4.183 -31.041 -11.814  1.00  0.00      WT1  H
+ATOM   4308  OH2 TIP3W2607     -12.536 -26.802 -17.436  1.00  0.00      WT1  O
+ATOM   4309  H1  TIP3W2607     -12.431 -25.853 -17.638  1.00  0.00      WT1  H
+ATOM   4310  H2  TIP3W2607     -11.789 -27.018 -16.885  1.00  0.00      WT1  H
+ATOM   4311  OH2 TIP3W2608     -14.705 -28.889 -17.494  1.00  0.00      WT1  O
+ATOM   4312  H1  TIP3W2608     -14.036 -28.182 -17.382  1.00  0.00      WT1  H
+ATOM   4313  H2  TIP3W2608     -15.516 -28.573 -17.025  1.00  0.00      WT1  H
+ATOM   4314  OH2 TIP3W2609      -4.768  26.066  -1.273  1.00  0.00      WT1  O
+ATOM   4315  H1  TIP3W2609      -5.217  25.392  -0.815  1.00  0.00      WT1  H
+ATOM   4316  H2  TIP3W2609      -4.442  25.621  -2.077  1.00  0.00      WT1  H
+ATOM   4317  OH2 TIP3W2610       3.003 -27.137 -10.657  1.00  0.00      WT1  O
+ATOM   4318  H1  TIP3W2610       3.229 -27.929 -11.076  1.00  0.00      WT1  H
+ATOM   4319  H2  TIP3W2610       3.638 -26.973  -9.937  1.00  0.00      WT1  H
+ATOM   4320  OH2 TIP3W2612      -8.796  19.795  -0.674  1.00  0.00      WT1  O
+ATOM   4321  H1  TIP3W2612      -8.645  19.916   0.261  1.00  0.00      WT1  H
+ATOM   4322  H2  TIP3W2612      -8.000  19.640  -1.047  1.00  0.00      WT1  H
+ATOM   4323  OH2 TIP3W2614      -6.492  27.646  13.495  1.00  0.00      WT1  O
+ATOM   4324  H1  TIP3W2614      -6.375  27.187  12.623  1.00  0.00      WT1  H
+ATOM   4325  H2  TIP3W2614      -6.233  28.519  13.287  1.00  0.00      WT1  H
+ATOM   4326  OH2 TIP3W2616      -8.258 -19.070   7.520  1.00  0.00      WT1  O
+ATOM   4327  H1  TIP3W2616      -8.574 -18.266   7.034  1.00  0.00      WT1  H
+ATOM   4328  H2  TIP3W2616      -8.360 -18.852   8.423  1.00  0.00      WT1  H
+ATOM   4329  OH2 TIP3W2617      -3.783 -26.431   8.505  1.00  0.00      WT1  O
+ATOM   4330  H1  TIP3W2617      -3.337 -27.179   8.887  1.00  0.00      WT1  H
+ATOM   4331  H2  TIP3W2617      -2.968 -25.841   8.319  1.00  0.00      WT1  H
+ATOM   4332  OH2 TIP3W2618     -12.329  16.030  21.128  1.00  0.00      WT1  O
+ATOM   4333  H1  TIP3W2618     -11.904  15.168  20.901  1.00  0.00      WT1  H
+ATOM   4334  H2  TIP3W2618     -13.150  15.780  21.566  1.00  0.00      WT1  H
+ATOM   4335  OH2 TIP3W2619      -1.397  31.484  16.331  1.00  0.00      WT1  O
+ATOM   4336  H1  TIP3W2619      -1.369  30.696  15.832  1.00  0.00      WT1  H
+ATOM   4337  H2  TIP3W2619      -0.765  32.083  15.932  1.00  0.00      WT1  H
+ATOM   4338  OH2 TIP3W2622      -6.449  29.210  21.097  1.00  0.00      WT1  O
+ATOM   4339  H1  TIP3W2622      -5.557  29.455  21.549  1.00  0.00      WT1  H
+ATOM   4340  H2  TIP3W2622      -6.143  28.512  20.437  1.00  0.00      WT1  H
+ATOM   4341  OH2 TIP3W2628       3.576 -22.880 -13.138  1.00  0.00      WT1  O
+ATOM   4342  H1  TIP3W2628       3.393 -23.774 -12.860  1.00  0.00      WT1  H
+ATOM   4343  H2  TIP3W2628       2.708 -22.384 -12.912  1.00  0.00      WT1  H
+ATOM   4344  OH2 TIP3W2631      -5.187  24.062 -11.502  1.00  0.00      WT1  O
+ATOM   4345  H1  TIP3W2631      -4.338  24.012 -11.023  1.00  0.00      WT1  H
+ATOM   4346  H2  TIP3W2631      -5.908  24.009 -10.865  1.00  0.00      WT1  H
+ATOM   4347  OH2 TIP3W2632       2.628 -13.339  -7.762  1.00  0.00      WT1  O
+ATOM   4348  H1  TIP3W2632       2.066 -13.677  -7.054  1.00  0.00      WT1  H
+ATOM   4349  H2  TIP3W2632       2.016 -13.263  -8.536  1.00  0.00      WT1  H
+ATOM   4350  OH2 TIP3W2634     -14.027 -28.892 -11.659  1.00  0.00      WT1  O
+ATOM   4351  H1  TIP3W2634     -14.151 -28.109 -11.039  1.00  0.00      WT1  H
+ATOM   4352  H2  TIP3W2634     -14.631 -29.508 -11.242  1.00  0.00      WT1  H
+ATOM   4353  OH2 TIP3W2635      10.648 -31.050  -1.440  1.00  0.00      WT1  O
+ATOM   4354  H1  TIP3W2635      11.375 -31.405  -1.903  1.00  0.00      WT1  H
+ATOM   4355  H2  TIP3W2635      10.263 -30.455  -2.114  1.00  0.00      WT1  H
+ATOM   4356  OH2 TIP3W2637      -3.853  27.881   7.414  1.00  0.00      WT1  O
+ATOM   4357  H1  TIP3W2637      -4.327  28.480   6.807  1.00  0.00      WT1  H
+ATOM   4358  H2  TIP3W2637      -3.033  28.347   7.502  1.00  0.00      WT1  H
+ATOM   4359  OH2 TIP3W2638     -15.851 -29.675  21.657  1.00  0.00      WT1  O
+ATOM   4360  H1  TIP3W2638     -15.759 -30.649  21.716  1.00  0.00      WT1  H
+ATOM   4361  H2  TIP3W2638     -16.267 -29.419  22.469  1.00  0.00      WT1  H
+ATOM   4362  OH2 TIP3W2640      -0.220  26.321  14.837  1.00  0.00      WT1  O
+ATOM   4363  H1  TIP3W2640      -0.013  25.932  13.975  1.00  0.00      WT1  H
+ATOM   4364  H2  TIP3W2640       0.515  26.855  15.101  1.00  0.00      WT1  H
+ATOM   4365  OH2 TIP3W2644     -17.203 -21.357  17.048  1.00  0.00      WT1  O
+ATOM   4366  H1  TIP3W2644     -17.883 -21.945  16.690  1.00  0.00      WT1  H
+ATOM   4367  H2  TIP3W2644     -17.765 -20.561  17.195  1.00  0.00      WT1  H
+ATOM   4368  OH2 TIP3W2648      -9.152  28.392 -21.524  1.00  0.00      WT1  O
+ATOM   4369  H1  TIP3W2648      -9.669  28.188 -20.776  1.00  0.00      WT1  H
+ATOM   4370  H2  TIP3W2648      -9.636  28.032 -22.311  1.00  0.00      WT1  H
+ATOM   4371  OH2 TIP3W2649       7.187 -22.782 -13.430  1.00  0.00      WT1  O
+ATOM   4372  H1  TIP3W2649       6.676 -23.153 -12.720  1.00  0.00      WT1  H
+ATOM   4373  H2  TIP3W2649       6.674 -21.966 -13.617  1.00  0.00      WT1  H
+ATOM   4374  OH2 TIP3W2650       3.083 -28.706 -14.160  1.00  0.00      WT1  O
+ATOM   4375  H1  TIP3W2650       3.251 -29.642 -14.305  1.00  0.00      WT1  H
+ATOM   4376  H2  TIP3W2650       3.553 -28.492 -13.339  1.00  0.00      WT1  H
+ATOM   4377  OH2 TIP3W2651      -2.676  25.435  -4.423  1.00  0.00      WT1  O
+ATOM   4378  H1  TIP3W2651      -3.126  24.546  -4.518  1.00  0.00      WT1  H
+ATOM   4379  H2  TIP3W2651      -1.781  25.150  -4.393  1.00  0.00      WT1  H
+ATOM   4380  OH2 TIP3W2653       0.235  30.160  -9.790  1.00  0.00      WT1  O
+ATOM   4381  H1  TIP3W2653      -0.563  29.977  -9.237  1.00  0.00      WT1  H
+ATOM   4382  H2  TIP3W2653       0.021  30.925 -10.316  1.00  0.00      WT1  H
+ATOM   4383  OH2 TIP3W2654       4.618 -22.730 -15.618  1.00  0.00      WT1  O
+ATOM   4384  H1  TIP3W2654       5.057 -22.011 -15.174  1.00  0.00      WT1  H
+ATOM   4385  H2  TIP3W2654       4.180 -23.154 -14.868  1.00  0.00      WT1  H
+ATOM   4386  OH2 TIP3W2656     -16.554 -16.064   3.728  1.00  0.00      WT1  O
+ATOM   4387  H1  TIP3W2656     -17.467 -16.238   3.752  1.00  0.00      WT1  H
+ATOM   4388  H2  TIP3W2656     -16.475 -15.842   2.789  1.00  0.00      WT1  H
+ATOM   4389  OH2 TIP3W2657      -5.872 -27.396  11.135  1.00  0.00      WT1  O
+ATOM   4390  H1  TIP3W2657      -5.893 -28.318  11.306  1.00  0.00      WT1  H
+ATOM   4391  H2  TIP3W2657      -5.455 -27.407  10.269  1.00  0.00      WT1  H
+ATOM   4392  OH2 TIP3W2658      -2.575  22.242   6.935  1.00  0.00      WT1  O
+ATOM   4393  H1  TIP3W2658      -1.751  22.417   7.415  1.00  0.00      WT1  H
+ATOM   4394  H2  TIP3W2658      -2.492  22.908   6.248  1.00  0.00      WT1  H
+ATOM   4395  OH2 TIP3W2659      -5.662 -23.421  14.374  1.00  0.00      WT1  O
+ATOM   4396  H1  TIP3W2659      -5.068 -23.774  15.144  1.00  0.00      WT1  H
+ATOM   4397  H2  TIP3W2659      -5.751 -24.187  13.765  1.00  0.00      WT1  H
+ATOM   4398  OH2 TIP3W2662      -2.477 -26.810  16.585  1.00  0.00      WT1  O
+ATOM   4399  H1  TIP3W2662      -1.516 -27.040  16.506  1.00  0.00      WT1  H
+ATOM   4400  H2  TIP3W2662      -2.831 -27.268  15.857  1.00  0.00      WT1  H
+ATOM   4401  OH2 TIP3W2667      10.365 -26.753  -3.785  1.00  0.00      WT1  O
+ATOM   4402  H1  TIP3W2667       9.618 -26.470  -3.206  1.00  0.00      WT1  H
+ATOM   4403  H2  TIP3W2667      10.146 -26.559  -4.745  1.00  0.00      WT1  H
+ATOM   4404  OH2 TIP3W2669      -9.547 -21.896 -11.417  1.00  0.00      WT1  O
+ATOM   4405  H1  TIP3W2669      -8.761 -21.818 -11.912  1.00  0.00      WT1  H
+ATOM   4406  H2  TIP3W2669      -9.703 -20.934 -11.278  1.00  0.00      WT1  H
+ATOM   4407  OH2 TIP3W2670       5.098 -22.705  -7.106  1.00  0.00      WT1  O
+ATOM   4408  H1  TIP3W2670       4.696 -23.618  -6.981  1.00  0.00      WT1  H
+ATOM   4409  H2  TIP3W2670       4.661 -22.163  -6.423  1.00  0.00      WT1  H
+ATOM   4410  OH2 TIP3W2672      12.712 -21.417  -7.193  1.00  0.00      WT1  O
+ATOM   4411  H1  TIP3W2672      12.709 -20.684  -7.740  1.00  0.00      WT1  H
+ATOM   4412  H2  TIP3W2672      11.698 -21.668  -7.106  1.00  0.00      WT1  H
+ATOM   4413  OH2 TIP3W2673      -4.397 -27.825  -4.345  1.00  0.00      WT1  O
+ATOM   4414  H1  TIP3W2673      -4.994 -27.635  -3.603  1.00  0.00      WT1  H
+ATOM   4415  H2  TIP3W2673      -4.124 -26.978  -4.676  1.00  0.00      WT1  H
+ATOM   4416  OH2 TIP3W2674      11.350 -30.577  -5.316  1.00  0.00      WT1  O
+ATOM   4417  H1  TIP3W2674      11.402 -29.979  -6.095  1.00  0.00      WT1  H
+ATOM   4418  H2  TIP3W2674      10.594 -31.209  -5.463  1.00  0.00      WT1  H
+ATOM   4419  OH2 TIP3W2675      -8.999 -30.555   3.796  1.00  0.00      WT1  O
+ATOM   4420  H1  TIP3W2675      -8.475 -30.636   2.948  1.00  0.00      WT1  H
+ATOM   4421  H2  TIP3W2675      -8.890 -31.442   4.186  1.00  0.00      WT1  H
+ATOM   4422  OH2 TIP3W2676       3.188 -28.523  -3.198  1.00  0.00      WT1  O
+ATOM   4423  H1  TIP3W2676       3.009 -29.411  -2.814  1.00  0.00      WT1  H
+ATOM   4424  H2  TIP3W2676       3.287 -28.770  -4.192  1.00  0.00      WT1  H
+ATOM   4425  OH2 TIP3W2677     -11.326 -19.168   2.317  1.00  0.00      WT1  O
+ATOM   4426  H1  TIP3W2677     -11.521 -18.406   2.796  1.00  0.00      WT1  H
+ATOM   4427  H2  TIP3W2677     -10.933 -19.817   2.981  1.00  0.00      WT1  H
+ATOM   4428  OH2 TIP3W2678       5.439 -18.628   5.894  1.00  0.00      WT1  O
+ATOM   4429  H1  TIP3W2678       6.118 -18.226   5.415  1.00  0.00      WT1  H
+ATOM   4430  H2  TIP3W2678       4.603 -18.219   5.549  1.00  0.00      WT1  H
+ATOM   4431  OH2 TIP3W2679     -11.321  20.740  14.551  1.00  0.00      WT1  O
+ATOM   4432  H1  TIP3W2679     -11.932  20.576  13.827  1.00  0.00      WT1  H
+ATOM   4433  H2  TIP3W2679     -11.138  21.671  14.503  1.00  0.00      WT1  H
+ATOM   4434  OH2 TIP3W2680      -2.255 -24.836  12.776  1.00  0.00      WT1  O
+ATOM   4435  H1  TIP3W2680      -3.182 -24.668  12.543  1.00  0.00      WT1  H
+ATOM   4436  H2  TIP3W2680      -1.789 -25.156  11.977  1.00  0.00      WT1  H
+ATOM   4437  OH2 TIP3W2681      -8.010 -27.286  19.821  1.00  0.00      WT1  O
+ATOM   4438  H1  TIP3W2681      -8.287 -28.150  19.391  1.00  0.00      WT1  H
+ATOM   4439  H2  TIP3W2681      -7.327 -26.978  19.259  1.00  0.00      WT1  H
+ATOM   4440  OH2 TIP3W2682      -3.507 -17.019  17.306  1.00  0.00      WT1  O
+ATOM   4441  H1  TIP3W2682      -3.292 -17.175  16.403  1.00  0.00      WT1  H
+ATOM   4442  H2  TIP3W2682      -3.414 -16.064  17.499  1.00  0.00      WT1  H
+ATOM   4443  OH2 TIP3W2683      -2.527 -31.436  12.560  1.00  0.00      WT1  O
+ATOM   4444  H1  TIP3W2683      -2.891 -31.567  13.439  1.00  0.00      WT1  H
+ATOM   4445  H2  TIP3W2683      -3.131 -31.982  12.058  1.00  0.00      WT1  H
+ATOM   4446  OH2 TIP3W2684     -16.537 -30.681  17.282  1.00  0.00      WT1  O
+ATOM   4447  H1  TIP3W2684     -16.455 -29.990  17.905  1.00  0.00      WT1  H
+ATOM   4448  H2  TIP3W2684     -15.992 -30.459  16.587  1.00  0.00      WT1  H
+ATOM   4449  OH2 TIP3W2689      -1.077 -27.477 -16.873  1.00  0.00      WT1  O
+ATOM   4450  H1  TIP3W2689      -0.916 -26.575 -16.916  1.00  0.00      WT1  H
+ATOM   4451  H2  TIP3W2689      -0.388 -27.820 -16.230  1.00  0.00      WT1  H
+ATOM   4452  OH2 TIP3W2690       0.627 -27.166 -14.366  1.00  0.00      WT1  O
+ATOM   4453  H1  TIP3W2690       1.464 -27.733 -14.079  1.00  0.00      WT1  H
+ATOM   4454  H2  TIP3W2690       0.874 -26.321 -14.020  1.00  0.00      WT1  H
+ATOM   4455  OH2 TIP3W2691      -7.270 -28.431  -8.161  1.00  0.00      WT1  O
+ATOM   4456  H1  TIP3W2691      -7.233 -28.142  -9.129  1.00  0.00      WT1  H
+ATOM   4457  H2  TIP3W2691      -8.001 -27.874  -7.734  1.00  0.00      WT1  H
+ATOM   4458  OH2 TIP3W2692       3.010 -25.674 -12.863  1.00  0.00      WT1  O
+ATOM   4459  H1  TIP3W2692       3.770 -26.266 -13.100  1.00  0.00      WT1  H
+ATOM   4460  H2  TIP3W2692       2.908 -25.856 -11.903  1.00  0.00      WT1  H
+ATOM   4461  OH2 TIP3W2693      -5.535 -30.917   7.339  1.00  0.00      WT1  O
+ATOM   4462  H1  TIP3W2693      -5.100 -30.687   6.474  1.00  0.00      WT1  H
+ATOM   4463  H2  TIP3W2693      -6.308 -31.480   7.043  1.00  0.00      WT1  H
+ATOM   4464  OH2 TIP3W2694     -14.186 -26.855  -9.637  1.00  0.00      WT1  O
+ATOM   4465  H1  TIP3W2694     -13.516 -27.167  -9.009  1.00  0.00      WT1  H
+ATOM   4466  H2  TIP3W2694     -14.847 -26.462  -9.031  1.00  0.00      WT1  H
+ATOM   4467  OH2 TIP3W2695      10.498 -23.645  -8.884  1.00  0.00      WT1  O
+ATOM   4468  H1  TIP3W2695      10.147 -22.863  -8.443  1.00  0.00      WT1  H
+ATOM   4469  H2  TIP3W2695       9.686 -24.150  -9.071  1.00  0.00      WT1  H
+ATOM   4470  OH2 TIP3W2696      10.068 -28.716   1.402  1.00  0.00      WT1  O
+ATOM   4471  H1  TIP3W2696      10.294 -28.523   2.319  1.00  0.00      WT1  H
+ATOM   4472  H2  TIP3W2696      10.158 -29.649   1.307  1.00  0.00      WT1  H
+ATOM   4473  OH2 TIP3W2697       1.156 -16.698  -5.098  1.00  0.00      WT1  O
+ATOM   4474  H1  TIP3W2697       1.965 -16.301  -5.373  1.00  0.00      WT1  H
+ATOM   4475  H2  TIP3W2697       0.827 -17.119  -5.963  1.00  0.00      WT1  H
+ATOM   4476  OH2 TIP3W2698      20.987 -17.558  16.575  1.00  0.00      WT1  O
+ATOM   4477  H1  TIP3W2698      21.018 -16.934  17.378  1.00  0.00      WT1  H
+ATOM   4478  H2  TIP3W2698      20.220 -17.394  16.195  1.00  0.00      WT1  H
+ATOM   4479  OH2 TIP3W2699       5.418 -14.761   5.718  1.00  0.00      WT1  O
+ATOM   4480  H1  TIP3W2699       4.848 -13.996   6.087  1.00  0.00      WT1  H
+ATOM   4481  H2  TIP3W2699       4.768 -15.363   5.365  1.00  0.00      WT1  H
+ATOM   4482  OH2 TIP3W2701     -10.792  -7.355  -5.548  1.00  0.00      WT1  O
+ATOM   4483  H1  TIP3W2701      -9.919  -7.603  -5.910  1.00  0.00      WT1  H
+ATOM   4484  H2  TIP3W2701     -10.980  -8.081  -4.912  1.00  0.00      WT1  H
+ATOM   4485  OH2 TIP3W2703       1.963 -25.399  12.544  1.00  0.00      WT1  O
+ATOM   4486  H1  TIP3W2703       1.211 -25.962  12.135  1.00  0.00      WT1  H
+ATOM   4487  H2  TIP3W2703       2.085 -25.831  13.427  1.00  0.00      WT1  H
+ATOM   4488  OH2 TIP3W2704      -5.939  25.340  17.988  1.00  0.00      WT1  O
+ATOM   4489  H1  TIP3W2704      -6.352  25.851  17.243  1.00  0.00      WT1  H
+ATOM   4490  H2  TIP3W2704      -6.176  24.427  17.772  1.00  0.00      WT1  H
+ATOM   4491  OH2 TIP3W2709      -3.332 -11.125 -20.536  1.00  0.00      WT1  O
+ATOM   4492  H1  TIP3W2709      -2.667 -11.646 -20.053  1.00  0.00      WT1  H
+ATOM   4493  H2  TIP3W2709      -3.905 -11.778 -20.870  1.00  0.00      WT1  H
+ATOM   4494  OH2 TIP3W2710       9.062 -16.169 -21.956  1.00  0.00      WT1  O
+ATOM   4495  H1  TIP3W2710       8.808 -15.277 -21.565  1.00  0.00      WT1  H
+ATOM   4496  H2  TIP3W2710       8.350 -16.764 -21.676  1.00  0.00      WT1  H
+ATOM   4497  OH2 TIP3W2712      -0.940  25.080  -7.104  1.00  0.00      WT1  O
+ATOM   4498  H1  TIP3W2712      -0.828  25.382  -8.034  1.00  0.00      WT1  H
+ATOM   4499  H2  TIP3W2712      -1.880  25.058  -6.949  1.00  0.00      WT1  H
+ATOM   4500  OH2 TIP3W2713      -6.472 -12.384 -14.346  1.00  0.00      WT1  O
+ATOM   4501  H1  TIP3W2713      -6.354 -11.444 -14.585  1.00  0.00      WT1  H
+ATOM   4502  H2  TIP3W2713      -7.329 -12.492 -13.894  1.00  0.00      WT1  H
+ATOM   4503  OH2 TIP3W2714     -18.305 -11.246  -4.128  1.00  0.00      WT1  O
+ATOM   4504  H1  TIP3W2714     -17.429 -11.349  -3.813  1.00  0.00      WT1  H
+ATOM   4505  H2  TIP3W2714     -18.417 -10.297  -4.290  1.00  0.00      WT1  H
+ATOM   4506  OH2 TIP3W2715      -1.081 -24.209 -17.049  1.00  0.00      WT1  O
+ATOM   4507  H1  TIP3W2715      -0.777 -23.336 -16.875  1.00  0.00      WT1  H
+ATOM   4508  H2  TIP3W2715      -1.258 -24.158 -17.997  1.00  0.00      WT1  H
+ATOM   4509  OH2 TIP3W2718       6.011  -9.998  15.681  1.00  0.00      WT1  O
+ATOM   4510  H1  TIP3W2718       5.503  -9.988  16.493  1.00  0.00      WT1  H
+ATOM   4511  H2  TIP3W2718       6.115 -10.972  15.605  1.00  0.00      WT1  H
+ATOM   4512  OH2 TIP3W2720      -5.042 -25.154  12.234  1.00  0.00      WT1  O
+ATOM   4513  H1  TIP3W2720      -5.503 -24.490  11.743  1.00  0.00      WT1  H
+ATOM   4514  H2  TIP3W2720      -5.405 -25.983  11.843  1.00  0.00      WT1  H
+ATOM   4515  OH2 TIP3W2721       6.000 -21.150  13.485  1.00  0.00      WT1  O
+ATOM   4516  H1  TIP3W2721       6.956 -21.036  13.803  1.00  0.00      WT1  H
+ATOM   4517  H2  TIP3W2721       6.106 -21.786  12.773  1.00  0.00      WT1  H
+ATOM   4518  OH2 TIP3W2722      10.671 -28.622  17.025  1.00  0.00      WT1  O
+ATOM   4519  H1  TIP3W2722       9.825 -28.926  17.416  1.00  0.00      WT1  H
+ATOM   4520  H2  TIP3W2722      11.137 -28.428  17.846  1.00  0.00      WT1  H
+ATOM   4521  OH2 TIP3W2723      -9.189 -18.817  20.778  1.00  0.00      WT1  O
+ATOM   4522  H1  TIP3W2723      -8.920 -18.775  19.879  1.00  0.00      WT1  H
+ATOM   4523  H2  TIP3W2723     -10.105 -18.564  20.693  1.00  0.00      WT1  H
+ATOM   4524  OH2 TIP3W2724     -11.199 -21.223  18.387  1.00  0.00      WT1  O
+ATOM   4525  H1  TIP3W2724     -11.903 -21.895  18.438  1.00  0.00      WT1  H
+ATOM   4526  H2  TIP3W2724     -10.581 -21.582  19.015  1.00  0.00      WT1  H
+ATOM   4527  OH2 TIP3W2732      -8.716 -24.933 -11.007  1.00  0.00      WT1  O
+ATOM   4528  H1  TIP3W2732      -9.377 -24.334 -10.561  1.00  0.00      WT1  H
+ATOM   4529  H2  TIP3W2732      -8.129 -24.378 -11.535  1.00  0.00      WT1  H
+ATOM   4530  OH2 TIP3W2734      -2.098 -19.234 -16.550  1.00  0.00      WT1  O
+ATOM   4531  H1  TIP3W2734      -2.952 -19.710 -16.263  1.00  0.00      WT1  H
+ATOM   4532  H2  TIP3W2734      -1.898 -18.673 -15.744  1.00  0.00      WT1  H
+ATOM   4533  OH2 TIP3W2735      -8.986 -15.160 -13.196  1.00  0.00      WT1  O
+ATOM   4534  H1  TIP3W2735      -9.330 -16.022 -13.087  1.00  0.00      WT1  H
+ATOM   4535  H2  TIP3W2735      -8.970 -15.070 -14.147  1.00  0.00      WT1  H
+ATOM   4536  OH2 TIP3W2736       6.615 -20.773 -15.440  1.00  0.00      WT1  O
+ATOM   4537  H1  TIP3W2736       7.288 -20.093 -15.317  1.00  0.00      WT1  H
+ATOM   4538  H2  TIP3W2736       6.801 -21.060 -16.384  1.00  0.00      WT1  H
+ATOM   4539  OH2 TIP3W2738     -13.352  -5.575   2.542  1.00  0.00      WT1  O
+ATOM   4540  H1  TIP3W2738     -12.840  -6.227   3.040  1.00  0.00      WT1  H
+ATOM   4541  H2  TIP3W2738     -13.702  -6.172   1.872  1.00  0.00      WT1  H
+ATOM   4542  OH2 TIP3W2739      11.438  -4.670   1.813  1.00  0.00      WT1  O
+ATOM   4543  H1  TIP3W2739      12.029  -5.386   1.892  1.00  0.00      WT1  H
+ATOM   4544  H2  TIP3W2739      12.003  -3.854   1.656  1.00  0.00      WT1  H
+ATOM   4545  OH2 TIP3W2741      -6.081 -10.188   8.424  1.00  0.00      WT1  O
+ATOM   4546  H1  TIP3W2741      -5.336 -10.776   8.660  1.00  0.00      WT1  H
+ATOM   4547  H2  TIP3W2741      -5.573  -9.430   8.081  1.00  0.00      WT1  H
+ATOM   4548  OH2 TIP3W2743      -4.110 -19.390   2.961  1.00  0.00      WT1  O
+ATOM   4549  H1  TIP3W2743      -4.710 -19.849   2.372  1.00  0.00      WT1  H
+ATOM   4550  H2  TIP3W2743      -4.229 -19.799   3.859  1.00  0.00      WT1  H
+ATOM   4551  OH2 TIP3W2744     -12.474  29.331  17.015  1.00  0.00      WT1  O
+ATOM   4552  H1  TIP3W2744     -12.419  29.643  16.048  1.00  0.00      WT1  H
+ATOM   4553  H2  TIP3W2744     -13.266  29.693  17.348  1.00  0.00      WT1  H
+ATOM   4554  OH2 TIP3W2746      -3.665 -17.967  20.435  1.00  0.00      WT1  O
+ATOM   4555  H1  TIP3W2746      -4.666 -18.209  20.378  1.00  0.00      WT1  H
+ATOM   4556  H2  TIP3W2746      -3.436 -17.952  19.511  1.00  0.00      WT1  H
+ATOM   4557  OH2 TIP3W2753      -2.280  -5.432 -17.057  1.00  0.00      WT1  O
+ATOM   4558  H1  TIP3W2753      -3.157  -5.097 -16.937  1.00  0.00      WT1  H
+ATOM   4559  H2  TIP3W2753      -1.748  -4.613 -17.175  1.00  0.00      WT1  H
+ATOM   4560  OH2 TIP3W2754       2.314 -21.503  -9.331  1.00  0.00      WT1  O
+ATOM   4561  H1  TIP3W2754       1.809 -21.396 -10.158  1.00  0.00      WT1  H
+ATOM   4562  H2  TIP3W2754       3.252 -21.620  -9.573  1.00  0.00      WT1  H
+ATOM   4563  OH2 TIP3W2755     -15.938  -5.998  -4.186  1.00  0.00      WT1  O
+ATOM   4564  H1  TIP3W2755     -15.542  -5.240  -3.693  1.00  0.00      WT1  H
+ATOM   4565  H2  TIP3W2755     -15.596  -5.877  -5.043  1.00  0.00      WT1  H
+ATOM   4566  OH2 TIP3W2756       5.926 -20.411   3.139  1.00  0.00      WT1  O
+ATOM   4567  H1  TIP3W2756       6.513 -19.585   2.919  1.00  0.00      WT1  H
+ATOM   4568  H2  TIP3W2756       4.951 -20.162   2.974  1.00  0.00      WT1  H
+ATOM   4569  OH2 TIP3W2758     -12.487 -14.324  -2.095  1.00  0.00      WT1  O
+ATOM   4570  H1  TIP3W2758     -12.133 -15.149  -2.495  1.00  0.00      WT1  H
+ATOM   4571  H2  TIP3W2758     -13.188 -14.661  -1.504  1.00  0.00      WT1  H
+ATOM   4572  OH2 TIP3W2760      -9.103 -19.751   4.711  1.00  0.00      WT1  O
+ATOM   4573  H1  TIP3W2760      -9.021 -19.486   5.628  1.00  0.00      WT1  H
+ATOM   4574  H2  TIP3W2760      -8.628 -20.608   4.636  1.00  0.00      WT1  H
+ATOM   4575  OH2 TIP3W2761      13.884 -24.098  11.775  1.00  0.00      WT1  O
+ATOM   4576  H1  TIP3W2761      13.598 -24.052  10.803  1.00  0.00      WT1  H
+ATOM   4577  H2  TIP3W2761      14.841 -23.938  11.777  1.00  0.00      WT1  H
+ATOM   4578  OH2 TIP3W2762      -3.805 -11.184  19.107  1.00  0.00      WT1  O
+ATOM   4579  H1  TIP3W2762      -4.170 -10.540  19.716  1.00  0.00      WT1  H
+ATOM   4580  H2  TIP3W2762      -4.484 -11.818  19.049  1.00  0.00      WT1  H
+ATOM   4581  OH2 TIP3W2767     -16.233  -0.057  16.067  1.00  0.00      WT1  O
+ATOM   4582  H1  TIP3W2767     -16.136  -0.469  15.221  1.00  0.00      WT1  H
+ATOM   4583  H2  TIP3W2767     -17.194  -0.261  16.225  1.00  0.00      WT1  H
+ATOM   4584  OH2 TIP3W2774      11.226  -3.358 -12.056  1.00  0.00      WT1  O
+ATOM   4585  H1  TIP3W2774      10.782  -4.173 -12.250  1.00  0.00      WT1  H
+ATOM   4586  H2  TIP3W2774      12.145  -3.546 -12.286  1.00  0.00      WT1  H
+ATOM   4587  OH2 TIP3W2775       7.091 -23.653 -18.746  1.00  0.00      WT1  O
+ATOM   4588  H1  TIP3W2775       6.433 -22.981 -18.536  1.00  0.00      WT1  H
+ATOM   4589  H2  TIP3W2775       7.302 -24.014 -17.893  1.00  0.00      WT1  H
+ATOM   4590  OH2 TIP3W2777       3.831 -12.158 -15.282  1.00  0.00      WT1  O
+ATOM   4591  H1  TIP3W2777       3.276 -11.485 -15.653  1.00  0.00      WT1  H
+ATOM   4592  H2  TIP3W2777       4.563 -11.500 -14.945  1.00  0.00      WT1  H
+ATOM   4593  OH2 TIP3W2778      -7.121 -24.452  -5.380  1.00  0.00      WT1  O
+ATOM   4594  H1  TIP3W2778      -7.436 -24.428  -6.262  1.00  0.00      WT1  H
+ATOM   4595  H2  TIP3W2778      -7.880 -24.844  -4.888  1.00  0.00      WT1  H
+ATOM   4596  OH2 TIP3W2779     -13.430 -20.093   0.772  1.00  0.00      WT1  O
+ATOM   4597  H1  TIP3W2779     -13.720 -20.522   1.677  1.00  0.00      WT1  H
+ATOM   4598  H2  TIP3W2779     -12.500 -19.926   0.899  1.00  0.00      WT1  H
+ATOM   4599  OH2 TIP3W2780     -18.439  -8.312   5.458  1.00  0.00      WT1  O
+ATOM   4600  H1  TIP3W2780     -18.061  -7.458   5.766  1.00  0.00      WT1  H
+ATOM   4601  H2  TIP3W2780     -19.253  -8.367   5.919  1.00  0.00      WT1  H
+ATOM   4602  OH2 TIP3W2781     -20.679   5.971 -13.032  1.00  0.00      WT1  O
+ATOM   4603  H1  TIP3W2781     -20.279   5.083 -12.926  1.00  0.00      WT1  H
+ATOM   4604  H2  TIP3W2781     -20.838   6.242 -12.120  1.00  0.00      WT1  H
+ATOM   4605  OH2 TIP3W2782      10.298  -4.343   7.455  1.00  0.00      WT1  O
+ATOM   4606  H1  TIP3W2782      11.045  -3.934   7.937  1.00  0.00      WT1  H
+ATOM   4607  H2  TIP3W2782      10.715  -4.626   6.672  1.00  0.00      WT1  H
+ATOM   4608  OH2 TIP3W2783       6.833  -5.865  15.916  1.00  0.00      WT1  O
+ATOM   4609  H1  TIP3W2783       6.377  -5.839  15.036  1.00  0.00      WT1  H
+ATOM   4610  H2  TIP3W2783       7.699  -5.553  15.713  1.00  0.00      WT1  H
+ATOM   4611  OH2 TIP3W2784     -10.314  -2.581   8.995  1.00  0.00      WT1  O
+ATOM   4612  H1  TIP3W2784     -10.430  -1.538   8.939  1.00  0.00      WT1  H
+ATOM   4613  H2  TIP3W2784     -10.480  -2.870   8.124  1.00  0.00      WT1  H
+ATOM   4614  OH2 TIP3W2785      -4.711  -6.182  20.671  1.00  0.00      WT1  O
+ATOM   4615  H1  TIP3W2785      -4.584  -5.690  19.834  1.00  0.00      WT1  H
+ATOM   4616  H2  TIP3W2785      -5.708  -6.048  20.890  1.00  0.00      WT1  H
+ATOM   4617  OH2 TIP3W2786     -12.280 -29.997  20.985  1.00  0.00      WT1  O
+ATOM   4618  H1  TIP3W2786     -12.390 -30.587  21.750  1.00  0.00      WT1  H
+ATOM   4619  H2  TIP3W2786     -12.724 -30.505  20.313  1.00  0.00      WT1  H
+ATOM   4620  OH2 TIP3W2790      -3.084  -0.449  18.265  1.00  0.00      WT1  O
+ATOM   4621  H1  TIP3W2790      -2.427  -1.175  18.156  1.00  0.00      WT1  H
+ATOM   4622  H2  TIP3W2790      -2.915   0.124  17.516  1.00  0.00      WT1  H
+ATOM   4623  OH2 TIP3W2794      -0.544 -21.638 -16.718  1.00  0.00      WT1  O
+ATOM   4624  H1  TIP3W2794       0.176 -21.241 -16.130  1.00  0.00      WT1  H
+ATOM   4625  H2  TIP3W2794      -1.207 -20.906 -16.848  1.00  0.00      WT1  H
+ATOM   4626  OH2 TIP3W2795      -7.005  -3.506 -14.253  1.00  0.00      WT1  O
+ATOM   4627  H1  TIP3W2795      -6.711  -2.708 -14.648  1.00  0.00      WT1  H
+ATOM   4628  H2  TIP3W2795      -6.209  -4.074 -14.286  1.00  0.00      WT1  H
+ATOM   4629  OH2 TIP3W2796      -3.750   7.866 -11.925  1.00  0.00      WT1  O
+ATOM   4630  H1  TIP3W2796      -4.004   7.279 -12.643  1.00  0.00      WT1  H
+ATOM   4631  H2  TIP3W2796      -2.861   7.514 -11.727  1.00  0.00      WT1  H
+ATOM   4632  OH2 TIP3W2798      -9.707  12.783 -13.702  1.00  0.00      WT1  O
+ATOM   4633  H1  TIP3W2798     -10.539  12.278 -13.701  1.00  0.00      WT1  H
+ATOM   4634  H2  TIP3W2798      -9.892  13.490 -14.278  1.00  0.00      WT1  H
+ATOM   4635  OH2 TIP3W2799       1.467  -7.084  13.361  1.00  0.00      WT1  O
+ATOM   4636  H1  TIP3W2799       1.192  -7.642  14.061  1.00  0.00      WT1  H
+ATOM   4637  H2  TIP3W2799       0.952  -7.324  12.599  1.00  0.00      WT1  H
+ATOM   4638  OH2 TIP3W2800      -3.549 -12.764   7.688  1.00  0.00      WT1  O
+ATOM   4639  H1  TIP3W2800      -4.144 -13.524   7.833  1.00  0.00      WT1  H
+ATOM   4640  H2  TIP3W2800      -3.404 -12.370   8.590  1.00  0.00      WT1  H
+ATOM   4641  OH2 TIP3W2801      -5.793 -22.200   6.589  1.00  0.00      WT1  O
+ATOM   4642  H1  TIP3W2801      -5.974 -22.863   7.289  1.00  0.00      WT1  H
+ATOM   4643  H2  TIP3W2801      -4.878 -22.442   6.266  1.00  0.00      WT1  H
+ATOM   4644  OH2 TIP3W2802     -19.825   2.454  -5.858  1.00  0.00      WT1  O
+ATOM   4645  H1  TIP3W2802     -20.435   1.931  -5.312  1.00  0.00      WT1  H
+ATOM   4646  H2  TIP3W2802     -19.938   2.084  -6.695  1.00  0.00      WT1  H
+ATOM   4647  OH2 TIP3W2803       3.300   2.828  15.033  1.00  0.00      WT1  O
+ATOM   4648  H1  TIP3W2803       3.058   1.920  14.906  1.00  0.00      WT1  H
+ATOM   4649  H2  TIP3W2803       3.901   2.899  15.812  1.00  0.00      WT1  H
+ATOM   4650  OH2 TIP3W2805       3.873  -1.994  21.630  1.00  0.00      WT1  O
+ATOM   4651  H1  TIP3W2805       3.299  -1.177  21.717  1.00  0.00      WT1  H
+ATOM   4652  H2  TIP3W2805       3.175  -2.636  21.444  1.00  0.00      WT1  H
+ATOM   4653  OH2 TIP3W2806     -11.120  -4.832   4.601  1.00  0.00      WT1  O
+ATOM   4654  H1  TIP3W2806     -10.910  -4.765   3.631  1.00  0.00      WT1  H
+ATOM   4655  H2  TIP3W2806     -11.495  -5.673   4.641  1.00  0.00      WT1  H
+ATOM   4656  OH2 TIP3W2807      11.614   5.086  22.517  1.00  0.00      WT1  O
+ATOM   4657  H1  TIP3W2807      11.157   4.715  21.762  1.00  0.00      WT1  H
+ATOM   4658  H2  TIP3W2807      12.556   5.102  22.246  1.00  0.00      WT1  H
+ATOM   4659  OH2 TIP3W2808      -1.188  -8.462  21.202  1.00  0.00      WT1  O
+ATOM   4660  H1  TIP3W2808      -1.078  -7.545  21.144  1.00  0.00      WT1  H
+ATOM   4661  H2  TIP3W2808      -1.839  -8.653  21.880  1.00  0.00      WT1  H
+ATOM   4662  OH2 TIP3W2815      -2.191 -22.837 -11.560  1.00  0.00      WT1  O
+ATOM   4663  H1  TIP3W2815      -1.568 -23.518 -11.338  1.00  0.00      WT1  H
+ATOM   4664  H2  TIP3W2815      -1.861 -22.094 -11.092  1.00  0.00      WT1  H
+ATOM   4665  OH2 TIP3W2818       2.341  -8.162  -7.197  1.00  0.00      WT1  O
+ATOM   4666  H1  TIP3W2818       3.200  -7.790  -7.259  1.00  0.00      WT1  H
+ATOM   4667  H2  TIP3W2818       2.267  -8.360  -6.215  1.00  0.00      WT1  H
+ATOM   4668  OH2 TIP3W2819       2.114   0.763 -12.449  1.00  0.00      WT1  O
+ATOM   4669  H1  TIP3W2819       2.598   0.027 -12.825  1.00  0.00      WT1  H
+ATOM   4670  H2  TIP3W2819       2.769   1.181 -11.852  1.00  0.00      WT1  H
+ATOM   4671  OH2 TIP3W2820      21.498 -18.286  -7.538  1.00  0.00      WT1  O
+ATOM   4672  H1  TIP3W2820      20.825 -18.845  -7.088  1.00  0.00      WT1  H
+ATOM   4673  H2  TIP3W2820      21.898 -17.808  -6.788  1.00  0.00      WT1  H
+ATOM   4674  OH2 TIP3W2822       2.094   8.709  -8.187  1.00  0.00      WT1  O
+ATOM   4675  H1  TIP3W2822       1.325   8.608  -7.594  1.00  0.00      WT1  H
+ATOM   4676  H2  TIP3W2822       1.842   8.228  -8.953  1.00  0.00      WT1  H
+ATOM   4677  OH2 TIP3W2823      14.570   6.377  -2.807  1.00  0.00      WT1  O
+ATOM   4678  H1  TIP3W2823      14.030   5.724  -3.237  1.00  0.00      WT1  H
+ATOM   4679  H2  TIP3W2823      15.017   6.762  -3.597  1.00  0.00      WT1  H
+ATOM   4680  OH2 TIP3W2824     -14.333 -18.324  11.624  1.00  0.00      WT1  O
+ATOM   4681  H1  TIP3W2824     -15.257 -18.544  11.524  1.00  0.00      WT1  H
+ATOM   4682  H2  TIP3W2824     -14.300 -17.736  12.457  1.00  0.00      WT1  H
+ATOM   4683  OH2 TIP3W2825       7.092  -1.527  11.233  1.00  0.00      WT1  O
+ATOM   4684  H1  TIP3W2825       7.880  -1.665  10.694  1.00  0.00      WT1  H
+ATOM   4685  H2  TIP3W2825       7.476  -1.179  12.011  1.00  0.00      WT1  H
+ATOM   4686  OH2 TIP3W2826      -6.738 -13.302  19.983  1.00  0.00      WT1  O
+ATOM   4687  H1  TIP3W2826      -6.612 -13.515  19.085  1.00  0.00      WT1  H
+ATOM   4688  H2  TIP3W2826      -7.400 -12.605  19.902  1.00  0.00      WT1  H
+ATOM   4689  OH2 TIP3W2827      -8.609  -9.755  10.228  1.00  0.00      WT1  O
+ATOM   4690  H1  TIP3W2827      -7.827  -9.667   9.603  1.00  0.00      WT1  H
+ATOM   4691  H2  TIP3W2827      -8.234 -10.284  10.996  1.00  0.00      WT1  H
+ATOM   4692  OH2 TIP3W2829       4.012  -9.773  18.754  1.00  0.00      WT1  O
+ATOM   4693  H1  TIP3W2829       3.955  -8.967  18.257  1.00  0.00      WT1  H
+ATOM   4694  H2  TIP3W2829       3.128 -10.233  18.691  1.00  0.00      WT1  H
+ATOM   4695  OH2 TIP3W2830       8.913  -6.658  20.341  1.00  0.00      WT1  O
+ATOM   4696  H1  TIP3W2830       8.734  -7.377  19.704  1.00  0.00      WT1  H
+ATOM   4697  H2  TIP3W2830       8.677  -5.829  19.898  1.00  0.00      WT1  H
+ATOM   4698  OH2 TIP3W2831      -8.702  -1.827  19.269  1.00  0.00      WT1  O
+ATOM   4699  H1  TIP3W2831      -8.003  -2.292  19.779  1.00  0.00      WT1  H
+ATOM   4700  H2  TIP3W2831      -8.157  -1.192  18.755  1.00  0.00      WT1  H
+ATOM   4701  OH2 TIP3W2832      -2.669  -5.856 -14.154  1.00  0.00      WT1  O
+ATOM   4702  H1  TIP3W2832      -2.466  -6.217 -15.054  1.00  0.00      WT1  H
+ATOM   4703  H2  TIP3W2832      -2.780  -4.899 -14.323  1.00  0.00      WT1  H
+ATOM   4704  OH2 TIP3W2838      -3.937  12.940 -20.539  1.00  0.00      WT1  O
+ATOM   4705  H1  TIP3W2838      -4.413  13.214 -19.681  1.00  0.00      WT1  H
+ATOM   4706  H2  TIP3W2838      -4.310  13.434 -21.264  1.00  0.00      WT1  H
+ATOM   4707  OH2 TIP3W2843       8.332  -5.592  -6.727  1.00  0.00      WT1  O
+ATOM   4708  H1  TIP3W2843       8.773  -6.369  -6.462  1.00  0.00      WT1  H
+ATOM   4709  H2  TIP3W2843       7.780  -5.345  -5.918  1.00  0.00      WT1  H
+ATOM   4710  OH2 TIP3W2844     -14.638  -4.403  14.251  1.00  0.00      WT1  O
+ATOM   4711  H1  TIP3W2844     -14.700  -5.018  13.499  1.00  0.00      WT1  H
+ATOM   4712  H2  TIP3W2844     -13.971  -3.772  14.075  1.00  0.00      WT1  H
+ATOM   4713  OH2 TIP3W2845      -8.584  -9.859   4.052  1.00  0.00      WT1  O
+ATOM   4714  H1  TIP3W2845      -8.587 -10.184   3.136  1.00  0.00      WT1  H
+ATOM   4715  H2  TIP3W2845      -9.339 -10.424   4.478  1.00  0.00      WT1  H
+ATOM   4716  OH2 TIP3W2846      -9.609 -13.624  19.847  1.00  0.00      WT1  O
+ATOM   4717  H1  TIP3W2846      -9.832 -13.362  18.884  1.00  0.00      WT1  H
+ATOM   4718  H2  TIP3W2846      -9.600 -12.777  20.353  1.00  0.00      WT1  H
+ATOM   4719  OH2 TIP3W2847       2.282  -8.015  20.491  1.00  0.00      WT1  O
+ATOM   4720  H1  TIP3W2847       1.467  -8.455  20.286  1.00  0.00      WT1  H
+ATOM   4721  H2  TIP3W2847       2.862  -8.717  20.840  1.00  0.00      WT1  H
+ATOM   4722  OH2 TIP3W2848      -0.052   5.593  12.170  1.00  0.00      WT1  O
+ATOM   4723  H1  TIP3W2848      -1.042   5.543  12.084  1.00  0.00      WT1  H
+ATOM   4724  H2  TIP3W2848       0.094   6.303  12.836  1.00  0.00      WT1  H
+ATOM   4725  OH2 TIP3W2853      -6.809  -0.228  18.087  1.00  0.00      WT1  O
+ATOM   4726  H1  TIP3W2853      -6.424   0.005  17.237  1.00  0.00      WT1  H
+ATOM   4727  H2  TIP3W2853      -6.333   0.359  18.729  1.00  0.00      WT1  H
+ATOM   4728  OH2 TIP3W2857      -6.859  -5.608 -11.723  1.00  0.00      WT1  O
+ATOM   4729  H1  TIP3W2857      -6.139  -6.246 -11.400  1.00  0.00      WT1  H
+ATOM   4730  H2  TIP3W2857      -6.918  -5.048 -10.978  1.00  0.00      WT1  H
+ATOM   4731  OH2 TIP3W2859      -9.062  -0.897 -18.444  1.00  0.00      WT1  O
+ATOM   4732  H1  TIP3W2859      -8.284  -0.394 -18.764  1.00  0.00      WT1  H
+ATOM   4733  H2  TIP3W2859      -9.796  -0.597 -18.932  1.00  0.00      WT1  H
+ATOM   4734  OH2 TIP3W2861     -14.545  12.124  -9.717  1.00  0.00      WT1  O
+ATOM   4735  H1  TIP3W2861     -14.847  13.081  -9.689  1.00  0.00      WT1  H
+ATOM   4736  H2  TIP3W2861     -14.112  12.088  -8.857  1.00  0.00      WT1  H
+ATOM   4737  OH2 TIP3W2865      -7.597  -2.355   4.491  1.00  0.00      WT1  O
+ATOM   4738  H1  TIP3W2865      -7.500  -3.084   3.961  1.00  0.00      WT1  H
+ATOM   4739  H2  TIP3W2865      -7.020  -2.567   5.187  1.00  0.00      WT1  H
+ATOM   4740  OH2 TIP3W2867      -0.912   2.805   6.942  1.00  0.00      WT1  O
+ATOM   4741  H1  TIP3W2867      -1.240   2.525   6.098  1.00  0.00      WT1  H
+ATOM   4742  H2  TIP3W2867      -0.835   2.036   7.469  1.00  0.00      WT1  H
+ATOM   4743  OH2 TIP3W2869      -1.275   9.301  22.331  1.00  0.00      WT1  O
+ATOM   4744  H1  TIP3W2869      -1.786   9.027  21.548  1.00  0.00      WT1  H
+ATOM   4745  H2  TIP3W2869      -0.399   9.391  21.953  1.00  0.00      WT1  H
+ATOM   4746  OH2 TIP3W2871     -10.140   9.949  22.852  1.00  0.00      WT1  O
+ATOM   4747  H1  TIP3W2871      -9.857  10.556  22.158  1.00  0.00      WT1  H
+ATOM   4748  H2  TIP3W2871     -10.875   9.422  22.493  1.00  0.00      WT1  H
+ATOM   4749  OH2 TIP3W2874      -7.473  -5.779  21.538  1.00  0.00      WT1  O
+ATOM   4750  H1  TIP3W2874      -7.679  -5.710  22.460  1.00  0.00      WT1  H
+ATOM   4751  H2  TIP3W2874      -8.310  -5.432  21.089  1.00  0.00      WT1  H
+ATOM   4752  OH2 TIP3W2877       2.271  -3.776 -21.455  1.00  0.00      WT1  O
+ATOM   4753  H1  TIP3W2877       1.400  -3.491 -21.882  1.00  0.00      WT1  H
+ATOM   4754  H2  TIP3W2877       2.573  -2.866 -21.080  1.00  0.00      WT1  H
+ATOM   4755  OH2 TIP3W2878      -0.724  -4.723 -21.500  1.00  0.00      WT1  O
+ATOM   4756  H1  TIP3W2878      -0.675  -3.716 -21.481  1.00  0.00      WT1  H
+ATOM   4757  H2  TIP3W2878      -1.609  -4.952 -21.209  1.00  0.00      WT1  H
+ATOM   4758  OH2 TIP3W2880      -0.070  12.946  -9.192  1.00  0.00      WT1  O
+ATOM   4759  H1  TIP3W2880      -0.346  13.795  -9.006  1.00  0.00      WT1  H
+ATOM   4760  H2  TIP3W2880       0.745  12.817  -8.603  1.00  0.00      WT1  H
+ATOM   4761  OH2 TIP3W2882       7.790   3.609  -4.873  1.00  0.00      WT1  O
+ATOM   4762  H1  TIP3W2882       7.956   2.780  -5.310  1.00  0.00      WT1  H
+ATOM   4763  H2  TIP3W2882       6.904   3.667  -5.102  1.00  0.00      WT1  H
+ATOM   4764  OH2 TIP3W2883     -11.408  10.256  -7.335  1.00  0.00      WT1  O
+ATOM   4765  H1  TIP3W2883     -11.080  10.127  -8.209  1.00  0.00      WT1  H
+ATOM   4766  H2  TIP3W2883     -11.153   9.460  -6.909  1.00  0.00      WT1  H
+ATOM   4767  OH2 TIP3W2884      -4.772   3.703 -12.493  1.00  0.00      WT1  O
+ATOM   4768  H1  TIP3W2884      -4.298   3.050 -11.964  1.00  0.00      WT1  H
+ATOM   4769  H2  TIP3W2884      -5.243   4.262 -11.841  1.00  0.00      WT1  H
+ATOM   4770  OH2 TIP3W2885      -1.267 -10.414  13.084  1.00  0.00      WT1  O
+ATOM   4771  H1  TIP3W2885      -0.960 -11.298  12.618  1.00  0.00      WT1  H
+ATOM   4772  H2  TIP3W2885      -0.456  -9.856  13.176  1.00  0.00      WT1  H
+ATOM   4773  OH2 TIP3W2887      -6.798  19.083  11.775  1.00  0.00      WT1  O
+ATOM   4774  H1  TIP3W2887      -6.980  18.544  11.033  1.00  0.00      WT1  H
+ATOM   4775  H2  TIP3W2887      -7.604  19.701  11.749  1.00  0.00      WT1  H
+ATOM   4776  OH2 TIP3W2888      10.370   7.574  14.454  1.00  0.00      WT1  O
+ATOM   4777  H1  TIP3W2888      10.294   8.374  13.929  1.00  0.00      WT1  H
+ATOM   4778  H2  TIP3W2888      11.245   7.342  14.293  1.00  0.00      WT1  H
+ATOM   4779  OH2 TIP3W2890     -14.213  10.511  16.800  1.00  0.00      WT1  O
+ATOM   4780  H1  TIP3W2890     -14.947  10.910  16.254  1.00  0.00      WT1  H
+ATOM   4781  H2  TIP3W2890     -14.585  10.685  17.696  1.00  0.00      WT1  H
+ATOM   4782  OH2 TIP3W2891      -9.295   7.107   7.398  1.00  0.00      WT1  O
+ATOM   4783  H1  TIP3W2891      -9.070   7.076   8.332  1.00  0.00      WT1  H
+ATOM   4784  H2  TIP3W2891      -9.712   7.986   7.263  1.00  0.00      WT1  H
+ATOM   4785  OH2 TIP3W2893       2.443   6.621  14.500  1.00  0.00      WT1  O
+ATOM   4786  H1  TIP3W2893       2.912   6.535  15.348  1.00  0.00      WT1  H
+ATOM   4787  H2  TIP3W2893       1.560   6.464  14.739  1.00  0.00      WT1  H
+ATOM   4788  OH2 TIP3W2897       4.617   3.192  22.342  1.00  0.00      WT1  O
+ATOM   4789  H1  TIP3W2897       5.098   2.880  23.126  1.00  0.00      WT1  H
+ATOM   4790  H2  TIP3W2897       3.670   2.916  22.399  1.00  0.00      WT1  H
+ATOM   4791  OH2 TIP3W2899     -14.448  16.535  -4.124  1.00  0.00      WT1  O
+ATOM   4792  H1  TIP3W2899     -14.143  16.423  -3.237  1.00  0.00      WT1  H
+ATOM   4793  H2  TIP3W2899     -14.329  15.619  -4.573  1.00  0.00      WT1  H
+ATOM   4794  OH2 TIP3W2900       7.838  11.971 -17.369  1.00  0.00      WT1  O
+ATOM   4795  H1  TIP3W2900       8.586  11.457 -16.979  1.00  0.00      WT1  H
+ATOM   4796  H2  TIP3W2900       7.948  11.835 -18.351  1.00  0.00      WT1  H
+ATOM   4797  OH2 TIP3W2901     -16.700  10.851  -7.385  1.00  0.00      WT1  O
+ATOM   4798  H1  TIP3W2901     -16.465  11.214  -8.235  1.00  0.00      WT1  H
+ATOM   4799  H2  TIP3W2901     -17.097  11.543  -6.906  1.00  0.00      WT1  H
+ATOM   4800  OH2 TIP3W2902      18.385  17.168 -10.255  1.00  0.00      WT1  O
+ATOM   4801  H1  TIP3W2902      18.098  17.013  -9.400  1.00  0.00      WT1  H
+ATOM   4802  H2  TIP3W2902      17.656  17.685 -10.575  1.00  0.00      WT1  H
+ATOM   4803  OH2 TIP3W2903     -17.031  -0.958 -20.570  1.00  0.00      WT1  O
+ATOM   4804  H1  TIP3W2903     -16.628  -0.108 -20.477  1.00  0.00      WT1  H
+ATOM   4805  H2  TIP3W2903     -16.550  -1.511 -19.979  1.00  0.00      WT1  H
+ATOM   4806  OH2 TIP3W2905      -8.920  23.522  -7.473  1.00  0.00      WT1  O
+ATOM   4807  H1  TIP3W2905      -9.402  22.927  -8.104  1.00  0.00      WT1  H
+ATOM   4808  H2  TIP3W2905      -9.574  23.553  -6.710  1.00  0.00      WT1  H
+ATOM   4809  OH2 TIP3W2906     -18.553   5.715   8.453  1.00  0.00      WT1  O
+ATOM   4810  H1  TIP3W2906     -18.797   6.623   8.487  1.00  0.00      WT1  H
+ATOM   4811  H2  TIP3W2906     -17.974   5.763   7.700  1.00  0.00      WT1  H
+ATOM   4812  OH2 TIP3W2907       2.210  -3.149  17.148  1.00  0.00      WT1  O
+ATOM   4813  H1  TIP3W2907       1.332  -3.345  16.868  1.00  0.00      WT1  H
+ATOM   4814  H2  TIP3W2907       2.215  -2.146  17.112  1.00  0.00      WT1  H
+ATOM   4815  OH2 TIP3W2908       1.331  16.661  -9.262  1.00  0.00      WT1  O
+ATOM   4816  H1  TIP3W2908       1.840  16.843 -10.107  1.00  0.00      WT1  H
+ATOM   4817  H2  TIP3W2908       1.920  16.910  -8.505  1.00  0.00      WT1  H
+ATOM   4818  OH2 TIP3W2909      -8.178   6.588  13.528  1.00  0.00      WT1  O
+ATOM   4819  H1  TIP3W2909      -8.790   7.300  13.312  1.00  0.00      WT1  H
+ATOM   4820  H2  TIP3W2909      -8.754   5.824  13.504  1.00  0.00      WT1  H
+ATOM   4821  OH2 TIP3W2911       7.188   0.345  19.020  1.00  0.00      WT1  O
+ATOM   4822  H1  TIP3W2911       7.602  -0.040  18.260  1.00  0.00      WT1  H
+ATOM   4823  H2  TIP3W2911       6.626  -0.374  19.311  1.00  0.00      WT1  H
+ATOM   4824  OH2 TIP3W2913      -9.181 -14.359  16.988  1.00  0.00      WT1  O
+ATOM   4825  H1  TIP3W2913      -9.634 -15.139  16.767  1.00  0.00      WT1  H
+ATOM   4826  H2  TIP3W2913      -8.286 -14.465  16.617  1.00  0.00      WT1  H
+ATOM   4827  OH2 TIP3W2915       3.361  23.084  14.283  1.00  0.00      WT1  O
+ATOM   4828  H1  TIP3W2915       4.213  23.530  14.488  1.00  0.00      WT1  H
+ATOM   4829  H2  TIP3W2915       3.648  22.409  13.653  1.00  0.00      WT1  H
+ATOM   4830  OH2 TIP3W2918     -10.054   2.798 -19.268  1.00  0.00      WT1  O
+ATOM   4831  H1  TIP3W2918      -9.267   2.613 -19.781  1.00  0.00      WT1  H
+ATOM   4832  H2  TIP3W2918     -10.022   3.734 -19.082  1.00  0.00      WT1  H
+ATOM   4833  OH2 TIP3W2919       0.927  -0.239 -21.638  1.00  0.00      WT1  O
+ATOM   4834  H1  TIP3W2919       0.271  -0.633 -22.314  1.00  0.00      WT1  H
+ATOM   4835  H2  TIP3W2919       1.813  -0.630 -21.890  1.00  0.00      WT1  H
+ATOM   4836  OH2 TIP3W2920      -7.343  29.344 -12.795  1.00  0.00      WT1  O
+ATOM   4837  H1  TIP3W2920      -7.284  28.677 -12.095  1.00  0.00      WT1  H
+ATOM   4838  H2  TIP3W2920      -7.817  30.060 -12.361  1.00  0.00      WT1  H
+ATOM   4839  OH2 TIP3W2922     -11.072  -0.172  -6.451  1.00  0.00      WT1  O
+ATOM   4840  H1  TIP3W2922     -11.679  -0.712  -6.944  1.00  0.00      WT1  H
+ATOM   4841  H2  TIP3W2922     -10.199  -0.583  -6.468  1.00  0.00      WT1  H
+ATOM   4842  OH2 TIP3W2923       7.716   2.283 -10.979  1.00  0.00      WT1  O
+ATOM   4843  H1  TIP3W2923       7.982   1.340 -11.046  1.00  0.00      WT1  H
+ATOM   4844  H2  TIP3W2923       6.764   2.258 -11.212  1.00  0.00      WT1  H
+ATOM   4845  OH2 TIP3W2924       4.876  21.082  12.364  1.00  0.00      WT1  O
+ATOM   4846  H1  TIP3W2924       5.027  21.435  11.482  1.00  0.00      WT1  H
+ATOM   4847  H2  TIP3W2924       5.141  20.187  12.273  1.00  0.00      WT1  H
+ATOM   4848  OH2 TIP3W2925      -6.340   6.138 -11.294  1.00  0.00      WT1  O
+ATOM   4849  H1  TIP3W2925      -7.115   6.572 -11.707  1.00  0.00      WT1  H
+ATOM   4850  H2  TIP3W2925      -5.967   6.850 -10.756  1.00  0.00      WT1  H
+ATOM   4851  OH2 TIP3W2926      -9.762  -5.595   2.280  1.00  0.00      WT1  O
+ATOM   4852  H1  TIP3W2926      -8.891  -5.335   2.623  1.00  0.00      WT1  H
+ATOM   4853  H2  TIP3W2926      -9.686  -6.524   2.141  1.00  0.00      WT1  H
+ATOM   4854  OH2 TIP3W2927      -2.226   6.500 -14.026  1.00  0.00      WT1  O
+ATOM   4855  H1  TIP3W2927      -2.916   6.100 -14.553  1.00  0.00      WT1  H
+ATOM   4856  H2  TIP3W2927      -1.390   6.298 -14.549  1.00  0.00      WT1  H
+ATOM   4857  OH2 TIP3W2928     -12.113   7.658   2.819  1.00  0.00      WT1  O
+ATOM   4858  H1  TIP3W2928     -12.062   7.869   1.875  1.00  0.00      WT1  H
+ATOM   4859  H2  TIP3W2928     -12.656   6.878   2.806  1.00  0.00      WT1  H
+ATOM   4860  OH2 TIP3W2929      18.777  13.600  17.048  1.00  0.00      WT1  O
+ATOM   4861  H1  TIP3W2929      17.872  13.312  16.929  1.00  0.00      WT1  H
+ATOM   4862  H2  TIP3W2929      19.148  13.133  16.310  1.00  0.00      WT1  H
+ATOM   4863  OH2 TIP3W2930       0.753   7.382  10.167  1.00  0.00      WT1  O
+ATOM   4864  H1  TIP3W2930       1.496   7.142   9.558  1.00  0.00      WT1  H
+ATOM   4865  H2  TIP3W2930       0.529   6.483  10.586  1.00  0.00      WT1  H
+ATOM   4866  OH2 TIP3W2931      -9.407  27.097  16.975  1.00  0.00      WT1  O
+ATOM   4867  H1  TIP3W2931      -8.585  27.271  16.537  1.00  0.00      WT1  H
+ATOM   4868  H2  TIP3W2931      -9.430  26.155  17.140  1.00  0.00      WT1  H
+ATOM   4869  OH2 TIP3W2932      -0.579  14.164   6.645  1.00  0.00      WT1  O
+ATOM   4870  H1  TIP3W2932      -0.706  13.177   6.910  1.00  0.00      WT1  H
+ATOM   4871  H2  TIP3W2932      -1.327  14.282   6.092  1.00  0.00      WT1  H
+ATOM   4872  OH2 TIP3W2933      -6.960  14.446  18.222  1.00  0.00      WT1  O
+ATOM   4873  H1  TIP3W2933      -6.575  14.058  19.062  1.00  0.00      WT1  H
+ATOM   4874  H2  TIP3W2933      -6.329  14.215  17.545  1.00  0.00      WT1  H
+ATOM   4875  OH2 TIP3W2934       9.223  13.128  12.991  1.00  0.00      WT1  O
+ATOM   4876  H1  TIP3W2934       9.717  13.979  13.301  1.00  0.00      WT1  H
+ATOM   4877  H2  TIP3W2934       8.613  13.479  12.321  1.00  0.00      WT1  H
+ATOM   4878  OH2 TIP3W2938       7.851  18.166 -21.920  1.00  0.00      WT1  O
+ATOM   4879  H1  TIP3W2938       7.584  19.077 -22.043  1.00  0.00      WT1  H
+ATOM   4880  H2  TIP3W2938       8.649  18.095 -22.525  1.00  0.00      WT1  H
+ATOM   4881  OH2 TIP3W2941      10.137   6.081  -9.729  1.00  0.00      WT1  O
+ATOM   4882  H1  TIP3W2941       9.390   6.183 -10.321  1.00  0.00      WT1  H
+ATOM   4883  H2  TIP3W2941      10.643   5.406 -10.185  1.00  0.00      WT1  H
+ATOM   4884  OH2 TIP3W2943      -9.598   9.443  -4.838  1.00  0.00      WT1  O
+ATOM   4885  H1  TIP3W2943      -9.295   9.230  -5.719  1.00  0.00      WT1  H
+ATOM   4886  H2  TIP3W2943      -9.837   8.578  -4.499  1.00  0.00      WT1  H
+ATOM   4887  OH2 TIP3W2944       3.229  -1.424 -13.937  1.00  0.00      WT1  O
+ATOM   4888  H1  TIP3W2944       4.042  -1.375 -14.465  1.00  0.00      WT1  H
+ATOM   4889  H2  TIP3W2944       2.634  -1.473 -14.721  1.00  0.00      WT1  H
+ATOM   4890  OH2 TIP3W2945     -10.387  20.677 -16.608  1.00  0.00      WT1  O
+ATOM   4891  H1  TIP3W2945     -11.195  20.248 -16.256  1.00  0.00      WT1  H
+ATOM   4892  H2  TIP3W2945     -10.154  21.449 -15.979  1.00  0.00      WT1  H
+ATOM   4893  OH2 TIP3W2946       7.934  11.838  -3.994  1.00  0.00      WT1  O
+ATOM   4894  H1  TIP3W2946       8.205  11.502  -4.841  1.00  0.00      WT1  H
+ATOM   4895  H2  TIP3W2946       7.003  12.036  -4.140  1.00  0.00      WT1  H
+ATOM   4896  OH2 TIP3W2947      -0.094  16.958   1.679  1.00  0.00      WT1  O
+ATOM   4897  H1  TIP3W2947       0.085  16.582   2.530  1.00  0.00      WT1  H
+ATOM   4898  H2  TIP3W2947      -0.738  17.665   1.739  1.00  0.00      WT1  H
+ATOM   4899  OH2 TIP3W2948       6.032  17.450  18.369  1.00  0.00      WT1  O
+ATOM   4900  H1  TIP3W2948       5.581  18.156  18.898  1.00  0.00      WT1  H
+ATOM   4901  H2  TIP3W2948       6.875  17.832  18.052  1.00  0.00      WT1  H
+ATOM   4902  OH2 TIP3W2949      -5.840  19.043  15.750  1.00  0.00      WT1  O
+ATOM   4903  H1  TIP3W2949      -4.988  18.739  15.477  1.00  0.00      WT1  H
+ATOM   4904  H2  TIP3W2949      -5.957  18.568  16.586  1.00  0.00      WT1  H
+ATOM   4905  OH2 TIP3W2952     -13.689  14.271  19.112  1.00  0.00      WT1  O
+ATOM   4906  H1  TIP3W2952     -14.684  14.435  19.289  1.00  0.00      WT1  H
+ATOM   4907  H2  TIP3W2952     -13.589  13.977  18.136  1.00  0.00      WT1  H
+ATOM   4908  OH2 TIP3W2953       2.680  15.565  10.025  1.00  0.00      WT1  O
+ATOM   4909  H1  TIP3W2953       2.660  16.238  10.686  1.00  0.00      WT1  H
+ATOM   4910  H2  TIP3W2953       2.210  15.932   9.260  1.00  0.00      WT1  H
+ATOM   4911  OH2 TIP3W2955       3.700  16.913  20.733  1.00  0.00      WT1  O
+ATOM   4912  H1  TIP3W2955       3.342  16.145  21.237  1.00  0.00      WT1  H
+ATOM   4913  H2  TIP3W2955       3.371  16.790  19.804  1.00  0.00      WT1  H
+ATOM   4914  OH2 TIP3W2960      -1.212  13.106 -20.121  1.00  0.00      WT1  O
+ATOM   4915  H1  TIP3W2960      -0.865  14.027 -20.169  1.00  0.00      WT1  H
+ATOM   4916  H2  TIP3W2960      -2.154  13.294 -20.323  1.00  0.00      WT1  H
+ATOM   4917  OH2 TIP3W2961      -8.037  15.113 -19.194  1.00  0.00      WT1  O
+ATOM   4918  H1  TIP3W2961      -7.761  15.863 -19.696  1.00  0.00      WT1  H
+ATOM   4919  H2  TIP3W2961      -7.527  15.122 -18.316  1.00  0.00      WT1  H
+ATOM   4920  OH2 TIP3W2963      -1.207   7.213 -16.662  1.00  0.00      WT1  O
+ATOM   4921  H1  TIP3W2963      -2.160   7.155 -16.589  1.00  0.00      WT1  H
+ATOM   4922  H2  TIP3W2963      -1.088   7.072 -17.579  1.00  0.00      WT1  H
+ATOM   4923  OH2 TIP3W2964      -7.014  28.250 -15.763  1.00  0.00      WT1  O
+ATOM   4924  H1  TIP3W2964      -6.290  27.876 -15.220  1.00  0.00      WT1  H
+ATOM   4925  H2  TIP3W2964      -6.665  28.337 -16.659  1.00  0.00      WT1  H
+ATOM   4926  OH2 TIP3W2965     -10.455  10.476   3.641  1.00  0.00      WT1  O
+ATOM   4927  H1  TIP3W2965     -10.407  11.302   3.145  1.00  0.00      WT1  H
+ATOM   4928  H2  TIP3W2965     -11.197  10.003   3.243  1.00  0.00      WT1  H
+ATOM   4929  OH2 TIP3W2966       2.120  12.845  -7.589  1.00  0.00      WT1  O
+ATOM   4930  H1  TIP3W2966       2.639  12.045  -7.446  1.00  0.00      WT1  H
+ATOM   4931  H2  TIP3W2966       2.740  13.587  -7.410  1.00  0.00      WT1  H
+ATOM   4932  OH2 TIP3W2967      -2.710  10.971 -12.465  1.00  0.00      WT1  O
+ATOM   4933  H1  TIP3W2967      -2.867  11.870 -12.134  1.00  0.00      WT1  H
+ATOM   4934  H2  TIP3W2967      -3.074  10.419 -11.783  1.00  0.00      WT1  H
+ATOM   4935  OH2 TIP3W2969       3.711  14.683  -6.028  1.00  0.00      WT1  O
+ATOM   4936  H1  TIP3W2969       4.228  14.308  -5.314  1.00  0.00      WT1  H
+ATOM   4937  H2  TIP3W2969       4.085  15.579  -6.163  1.00  0.00      WT1  H
+ATOM   4938  OH2 TIP3W2970       3.962  20.879  16.800  1.00  0.00      WT1  O
+ATOM   4939  H1  TIP3W2970       3.273  21.149  16.094  1.00  0.00      WT1  H
+ATOM   4940  H2  TIP3W2970       4.344  21.737  17.077  1.00  0.00      WT1  H
+ATOM   4941  OH2 TIP3W2973      10.093  29.833  22.854  1.00  0.00      WT1  O
+ATOM   4942  H1  TIP3W2973      10.802  30.530  22.947  1.00  0.00      WT1  H
+ATOM   4943  H2  TIP3W2973       9.857  29.706  21.972  1.00  0.00      WT1  H
+ATOM   4944  OH2 TIP3W2975      13.076   7.851  13.429  1.00  0.00      WT1  O
+ATOM   4945  H1  TIP3W2975      13.441   7.570  14.306  1.00  0.00      WT1  H
+ATOM   4946  H2  TIP3W2975      13.208   8.848  13.485  1.00  0.00      WT1  H
+ATOM   4947  OH2 TIP3W2978      -8.534  24.766  21.134  1.00  0.00      WT1  O
+ATOM   4948  H1  TIP3W2978      -9.326  25.284  21.267  1.00  0.00      WT1  H
+ATOM   4949  H2  TIP3W2978      -8.829  24.002  20.572  1.00  0.00      WT1  H
+ATOM   4950  OH2 TIP3W2979      -5.440   8.316  -9.665  1.00  0.00      WT1  O
+ATOM   4951  H1  TIP3W2979      -4.711   8.375 -10.305  1.00  0.00      WT1  H
+ATOM   4952  H2  TIP3W2979      -6.050   9.001  -9.992  1.00  0.00      WT1  H
+ATOM   4953  OH2 TIP3W2981      17.677  24.775 -18.893  1.00  0.00      WT1  O
+ATOM   4954  H1  TIP3W2981      17.752  25.480 -18.284  1.00  0.00      WT1  H
+ATOM   4955  H2  TIP3W2981      16.714  24.557 -18.745  1.00  0.00      WT1  H
+ATOM   4956  OH2 TIP3W2983       3.611  13.979 -17.253  1.00  0.00      WT1  O
+ATOM   4957  H1  TIP3W2983       2.906  14.627 -17.123  1.00  0.00      WT1  H
+ATOM   4958  H2  TIP3W2983       3.629  13.582 -16.366  1.00  0.00      WT1  H
+ATOM   4959  OH2 TIP3W2984       9.077  27.224 -21.856  1.00  0.00      WT1  O
+ATOM   4960  H1  TIP3W2984       9.238  27.756 -22.647  1.00  0.00      WT1  H
+ATOM   4961  H2  TIP3W2984       9.066  27.938 -21.122  1.00  0.00      WT1  H
+ATOM   4962  OH2 TIP3W2986      -5.214  13.406 -18.167  1.00  0.00      WT1  O
+ATOM   4963  H1  TIP3W2986      -4.456  13.315 -17.544  1.00  0.00      WT1  H
+ATOM   4964  H2  TIP3W2986      -5.834  14.055 -17.654  1.00  0.00      WT1  H
+ATOM   4965  OH2 TIP3W2987      -9.321  22.990   1.860  1.00  0.00      WT1  O
+ATOM   4966  H1  TIP3W2987      -8.879  22.356   2.460  1.00  0.00      WT1  H
+ATOM   4967  H2  TIP3W2987      -8.734  23.789   1.837  1.00  0.00      WT1  H
+ATOM   4968  OH2 TIP3W2989      16.535  13.302  -7.180  1.00  0.00      WT1  O
+ATOM   4969  H1  TIP3W2989      15.823  13.206  -6.518  1.00  0.00      WT1  H
+ATOM   4970  H2  TIP3W2989      16.045  13.625  -7.945  1.00  0.00      WT1  H
+ATOM   4971  OH2 TIP3W2990       2.208  21.760  -3.708  1.00  0.00      WT1  O
+ATOM   4972  H1  TIP3W2990       2.787  22.038  -4.420  1.00  0.00      WT1  H
+ATOM   4973  H2  TIP3W2990       2.487  22.371  -2.986  1.00  0.00      WT1  H
+ATOM   4974  OH2 TIP3W2991       5.499  10.998   2.387  1.00  0.00      WT1  O
+ATOM   4975  H1  TIP3W2991       4.814  10.493   2.883  1.00  0.00      WT1  H
+ATOM   4976  H2  TIP3W2991       5.202  11.038   1.518  1.00  0.00      WT1  H
+ATOM   4977  OH2 TIP3W2992     -12.563  16.465  -1.844  1.00  0.00      WT1  O
+ATOM   4978  H1  TIP3W2992     -12.014  16.649  -1.102  1.00  0.00      WT1  H
+ATOM   4979  H2  TIP3W2992     -13.068  17.265  -1.896  1.00  0.00      WT1  H
+ATOM   4980  OH2 TIP3W2993     -10.029  15.949   1.688  1.00  0.00      WT1  O
+ATOM   4981  H1  TIP3W2993     -10.535  16.790   1.717  1.00  0.00      WT1  H
+ATOM   4982  H2  TIP3W2993      -9.643  16.080   0.847  1.00  0.00      WT1  H
+ATOM   4983  OH2 TIP3W2994      11.671  12.018  20.584  1.00  0.00      WT1  O
+ATOM   4984  H1  TIP3W2994      11.179  11.473  21.264  1.00  0.00      WT1  H
+ATOM   4985  H2  TIP3W2994      12.539  12.171  20.981  1.00  0.00      WT1  H
+ATOM   4986  OH2 TIP3W2996      -3.088  16.791  20.689  1.00  0.00      WT1  O
+ATOM   4987  H1  TIP3W2996      -2.396  16.251  20.997  1.00  0.00      WT1  H
+ATOM   4988  H2  TIP3W2996      -3.753  16.587  21.377  1.00  0.00      WT1  H
+ATOM   4989  OH2 TIP3W3002       7.386  21.151 -21.754  1.00  0.00      WT1  O
+ATOM   4990  H1  TIP3W3002       7.805  21.336 -22.635  1.00  0.00      WT1  H
+ATOM   4991  H2  TIP3W3002       7.463  22.010 -21.267  1.00  0.00      WT1  H
+ATOM   4992  OH2 TIP3W3007      -3.738  28.056   0.413  1.00  0.00      WT1  O
+ATOM   4993  H1  TIP3W3007      -4.420  28.024   1.148  1.00  0.00      WT1  H
+ATOM   4994  H2  TIP3W3007      -4.048  27.354  -0.209  1.00  0.00      WT1  H
+ATOM   4995  OH2 TIP3W3008       1.921  28.254   3.193  1.00  0.00      WT1  O
+ATOM   4996  H1  TIP3W3008       1.687  27.332   2.897  1.00  0.00      WT1  H
+ATOM   4997  H2  TIP3W3008       1.981  28.640   2.294  1.00  0.00      WT1  H
+ATOM   4998  OH2 TIP3W3009      -2.521  19.463  -2.653  1.00  0.00      WT1  O
+ATOM   4999  H1  TIP3W3009      -1.513  19.511  -2.554  1.00  0.00      WT1  H
+ATOM   5000  H2  TIP3W3009      -2.662  18.696  -3.210  1.00  0.00      WT1  H
+ATOM   5001  OH2 TIP3W3010     -13.570 -28.321 -14.380  1.00  0.00      WT1  O
+ATOM   5002  H1  TIP3W3010     -13.209 -27.406 -14.381  1.00  0.00      WT1  H
+ATOM   5003  H2  TIP3W3010     -13.860 -28.666 -13.533  1.00  0.00      WT1  H
+ATOM   5004  OH2 TIP3W3012      -3.131 -31.151  -6.377  1.00  0.00      WT1  O
+ATOM   5005  H1  TIP3W3012      -2.610 -30.660  -6.939  1.00  0.00      WT1  H
+ATOM   5006  H2  TIP3W3012      -4.016 -30.766  -6.475  1.00  0.00      WT1  H
+ATOM   5007  OH2 TIP3W3013      -1.252  15.926 -23.140  1.00  0.00      WT1  O
+ATOM   5008  H1  TIP3W3013      -0.487  15.241 -23.094  1.00  0.00      WT1  H
+ATOM   5009  H2  TIP3W3013      -1.432  16.067 -22.144  1.00  0.00      WT1  H
+ATOM   5010  OH2 TIP3W3015     -10.163  18.450  11.261  1.00  0.00      WT1  O
+ATOM   5011  H1  TIP3W3015     -10.730  17.743  11.456  1.00  0.00      WT1  H
+ATOM   5012  H2  TIP3W3015      -9.410  18.082  10.765  1.00  0.00      WT1  H
+ATOM   5013  OH2 TIP3W3016     -10.121 -27.538   3.070  1.00  0.00      WT1  O
+ATOM   5014  H1  TIP3W3016      -9.856 -27.618   2.156  1.00  0.00      WT1  H
+ATOM   5015  H2  TIP3W3016      -9.364 -27.833   3.534  1.00  0.00      WT1  H
+ATOM   5016  OH2 TIP3W3017       9.667  16.374  14.165  1.00  0.00      WT1  O
+ATOM   5017  H1  TIP3W3017       9.607  15.987  13.234  1.00  0.00      WT1  H
+ATOM   5018  H2  TIP3W3017      10.642  16.239  14.389  1.00  0.00      WT1  H
+ATOM   5019  OH2 TIP3W3018     -14.350  28.678 -14.728  1.00  0.00      WT1  O
+ATOM   5020  H1  TIP3W3018     -14.902  29.095 -15.437  1.00  0.00      WT1  H
+ATOM   5021  H2  TIP3W3018     -13.485  28.480 -15.203  1.00  0.00      WT1  H
+ATOM   5022  OH2 TIP3W3019     -13.345  21.695  16.266  1.00  0.00      WT1  O
+ATOM   5023  H1  TIP3W3019     -12.892  20.973  15.816  1.00  0.00      WT1  H
+ATOM   5024  H2  TIP3W3019     -12.617  21.873  16.935  1.00  0.00      WT1  H
+ATOM   5025  OH2 TIP3W3022      -0.780  14.463  18.405  1.00  0.00      WT1  O
+ATOM   5026  H1  TIP3W3022      -0.256  14.197  17.645  1.00  0.00      WT1  H
+ATOM   5027  H2  TIP3W3022      -1.406  13.735  18.527  1.00  0.00      WT1  H
+ATOM   5028  OH2 TIP3W3027      -6.383 -30.205  -2.461  1.00  0.00      WT1  O
+ATOM   5029  H1  TIP3W3027      -6.863 -30.507  -3.251  1.00  0.00      WT1  H
+ATOM   5030  H2  TIP3W3027      -5.439 -30.363  -2.701  1.00  0.00      WT1  H
+ATOM   5031  OH2 TIP3W3028      -1.133  19.169  -5.756  1.00  0.00      WT1  O
+ATOM   5032  H1  TIP3W3028      -1.922  18.798  -6.181  1.00  0.00      WT1  H
+ATOM   5033  H2  TIP3W3028      -1.031  20.090  -6.197  1.00  0.00      WT1  H
+ATOM   5034  OH2 TIP3W3029     -17.131  17.111 -13.919  1.00  0.00      WT1  O
+ATOM   5035  H1  TIP3W3029     -17.455  16.866 -13.024  1.00  0.00      WT1  H
+ATOM   5036  H2  TIP3W3029     -17.858  17.527 -14.321  1.00  0.00      WT1  H
+ATOM   5037  OH2 TIP3W3030       6.187 -23.130   0.011  1.00  0.00      WT1  O
+ATOM   5038  H1  TIP3W3030       6.958 -23.761  -0.115  1.00  0.00      WT1  H
+ATOM   5039  H2  TIP3W3030       6.457 -22.382  -0.578  1.00  0.00      WT1  H
+ATOM   5040  OH2 TIP3W3031       6.608  12.313  10.878  1.00  0.00      WT1  O
+ATOM   5041  H1  TIP3W3031       6.113  12.286  11.758  1.00  0.00      WT1  H
+ATOM   5042  H2  TIP3W3031       7.337  11.677  11.091  1.00  0.00      WT1  H
+ATOM   5043  OH2 TIP3W3032      -5.474  21.599   5.905  1.00  0.00      WT1  O
+ATOM   5044  H1  TIP3W3032      -4.932  22.157   6.501  1.00  0.00      WT1  H
+ATOM   5045  H2  TIP3W3032      -5.744  20.816   6.458  1.00  0.00      WT1  H
+ATOM   5046  OH2 TIP3W3033       0.336 -27.238  15.902  1.00  0.00      WT1  O
+ATOM   5047  H1  TIP3W3033       0.633 -27.746  15.090  1.00  0.00      WT1  H
+ATOM   5048  H2  TIP3W3033      -0.022 -26.454  15.420  1.00  0.00      WT1  H
+ATOM   5049  OH2 TIP3W3034      -1.198  31.301   0.115  1.00  0.00      WT1  O
+ATOM   5050  H1  TIP3W3034      -0.281  31.608   0.173  1.00  0.00      WT1  H
+ATOM   5051  H2  TIP3W3034      -1.745  32.153   0.114  1.00  0.00      WT1  H
+ATOM   5052  OH2 TIP3W3037      -4.246 -21.023  10.801  1.00  0.00      WT1  O
+ATOM   5053  H1  TIP3W3037      -5.056 -21.208  10.259  1.00  0.00      WT1  H
+ATOM   5054  H2  TIP3W3037      -3.515 -21.519  10.365  1.00  0.00      WT1  H
+ATOM   5055  OH2 TIP3W3040      -3.526  24.423  12.310  1.00  0.00      WT1  O
+ATOM   5056  H1  TIP3W3040      -3.339  24.830  11.416  1.00  0.00      WT1  H
+ATOM   5057  H2  TIP3W3040      -4.021  25.152  12.743  1.00  0.00      WT1  H
+ATOM   5058  OH2 TIP3W3046       9.797 -24.384  -5.803  1.00  0.00      WT1  O
+ATOM   5059  H1  TIP3W3046       9.347 -24.897  -6.571  1.00  0.00      WT1  H
+ATOM   5060  H2  TIP3W3046       9.080 -24.045  -5.275  1.00  0.00      WT1  H
+ATOM   5061  OH2 TIP3W3048      -6.805  15.387 -16.664  1.00  0.00      WT1  O
+ATOM   5062  H1  TIP3W3048      -6.647  14.929 -15.771  1.00  0.00      WT1  H
+ATOM   5063  H2  TIP3W3048      -6.362  16.287 -16.608  1.00  0.00      WT1  H
+ATOM   5064  OH2 TIP3W3049      -3.633 -29.457 -10.050  1.00  0.00      WT1  O
+ATOM   5065  H1  TIP3W3049      -3.677 -29.021  -9.175  1.00  0.00      WT1  H
+ATOM   5066  H2  TIP3W3049      -2.950 -30.067  -9.852  1.00  0.00      WT1  H
+ATOM   5067  OH2 TIP3W3050       8.308 -29.446  -7.850  1.00  0.00      WT1  O
+ATOM   5068  H1  TIP3W3050       8.121 -30.105  -7.197  1.00  0.00      WT1  H
+ATOM   5069  H2  TIP3W3050       8.062 -29.881  -8.705  1.00  0.00      WT1  H
+ATOM   5070  OH2 TIP3W3051       6.446  24.358  -8.544  1.00  0.00      WT1  O
+ATOM   5071  H1  TIP3W3051       6.040  24.291  -7.711  1.00  0.00      WT1  H
+ATOM   5072  H2  TIP3W3051       7.030  23.512  -8.605  1.00  0.00      WT1  H
+ATOM   5073  OH2 TIP3W3052       0.481  24.542  -3.153  1.00  0.00      WT1  O
+ATOM   5074  H1  TIP3W3052       0.684  25.427  -2.898  1.00  0.00      WT1  H
+ATOM   5075  H2  TIP3W3052       1.310  24.210  -3.484  1.00  0.00      WT1  H
+ATOM   5076  OH2 TIP3W3053      -4.844 -30.503   4.708  1.00  0.00      WT1  O
+ATOM   5077  H1  TIP3W3053      -4.213 -30.557   3.958  1.00  0.00      WT1  H
+ATOM   5078  H2  TIP3W3053      -5.588 -30.008   4.359  1.00  0.00      WT1  H
+ATOM   5079  OH2 TIP3W3054     -10.038  23.402   5.479  1.00  0.00      WT1  O
+ATOM   5080  H1  TIP3W3054     -10.471  22.508   5.470  1.00  0.00      WT1  H
+ATOM   5081  H2  TIP3W3054     -10.721  23.981   5.933  1.00  0.00      WT1  H
+ATOM   5082  OH2 TIP3W3056      -4.211  20.103  12.627  1.00  0.00      WT1  O
+ATOM   5083  H1  TIP3W3056      -5.145  19.814  12.652  1.00  0.00      WT1  H
+ATOM   5084  H2  TIP3W3056      -4.181  20.457  11.740  1.00  0.00      WT1  H
+ATOM   5085  OH2 TIP3W3057      -5.571 -27.980  18.684  1.00  0.00      WT1  O
+ATOM   5086  H1  TIP3W3057      -5.600 -27.669  17.758  1.00  0.00      WT1  H
+ATOM   5087  H2  TIP3W3057      -5.042 -28.778  18.569  1.00  0.00      WT1  H
+ATOM   5088  OH2 TIP3W3067       2.474  18.053 -14.763  1.00  0.00      WT1  O
+ATOM   5089  H1  TIP3W3067       2.708  17.649 -15.582  1.00  0.00      WT1  H
+ATOM   5090  H2  TIP3W3067       2.308  17.316 -14.124  1.00  0.00      WT1  H
+ATOM   5091  OH2 TIP3W3069      -6.883  29.889  -8.543  1.00  0.00      WT1  O
+ATOM   5092  H1  TIP3W3069      -7.146  30.322  -9.324  1.00  0.00      WT1  H
+ATOM   5093  H2  TIP3W3069      -7.696  29.951  -7.925  1.00  0.00      WT1  H
+ATOM   5094  OH2 TIP3W3071      -5.833 -24.434   8.286  1.00  0.00      WT1  O
+ATOM   5095  H1  TIP3W3071      -5.201 -25.126   8.432  1.00  0.00      WT1  H
+ATOM   5096  H2  TIP3W3071      -6.687 -24.850   8.190  1.00  0.00      WT1  H
+ATOM   5097  OH2 TIP3W3072     -16.147 -27.263 -15.739  1.00  0.00      WT1  O
+ATOM   5098  H1  TIP3W3072     -15.276 -27.571 -15.357  1.00  0.00      WT1  H
+ATOM   5099  H2  TIP3W3072     -16.465 -26.588 -15.078  1.00  0.00      WT1  H
+ATOM   5100  OH2 TIP3W3073      -3.935 -27.758 -14.773  1.00  0.00      WT1  O
+ATOM   5101  H1  TIP3W3073      -3.260 -27.085 -14.626  1.00  0.00      WT1  H
+ATOM   5102  H2  TIP3W3073      -4.223 -27.663 -15.701  1.00  0.00      WT1  H
+ATOM   5103  OH2 TIP3W3074       1.617  26.348   7.714  1.00  0.00      WT1  O
+ATOM   5104  H1  TIP3W3074       1.642  26.351   6.754  1.00  0.00      WT1  H
+ATOM   5105  H2  TIP3W3074       1.269  25.451   7.927  1.00  0.00      WT1  H
+ATOM   5106  OH2 TIP3W3075       2.917 -29.984   6.161  1.00  0.00      WT1  O
+ATOM   5107  H1  TIP3W3075       3.229 -29.884   7.071  1.00  0.00      WT1  H
+ATOM   5108  H2  TIP3W3075       2.684 -29.065   5.974  1.00  0.00      WT1  H
+ATOM   5109  OH2 TIP3W3076      13.101  26.789  -6.090  1.00  0.00      WT1  O
+ATOM   5110  H1  TIP3W3076      13.701  26.911  -6.746  1.00  0.00      WT1  H
+ATOM   5111  H2  TIP3W3076      13.102  27.720  -5.739  1.00  0.00      WT1  H
+ATOM   5112  OH2 TIP3W3079      -3.414 -20.314  17.619  1.00  0.00      WT1  O
+ATOM   5113  H1  TIP3W3079      -2.964 -21.176  17.647  1.00  0.00      WT1  H
+ATOM   5114  H2  TIP3W3079      -2.761 -19.680  17.948  1.00  0.00      WT1  H
+ATOM   5115  OH2 TIP3W3080      -3.146 -19.562   5.545  1.00  0.00      WT1  O
+ATOM   5116  H1  TIP3W3080      -2.591 -19.296   6.354  1.00  0.00      WT1  H
+ATOM   5117  H2  TIP3W3080      -3.967 -19.527   6.017  1.00  0.00      WT1  H
+ATOM   5118  OH2 TIP3W3081      -0.657 -19.195  20.620  1.00  0.00      WT1  O
+ATOM   5119  H1  TIP3W3081       0.230 -19.623  20.530  1.00  0.00      WT1  H
+ATOM   5120  H2  TIP3W3081      -0.552 -18.367  20.006  1.00  0.00      WT1  H
+ATOM   5121  OH2 TIP3W3085       1.562 -27.938 -21.680  1.00  0.00      WT1  O
+ATOM   5122  H1  TIP3W3085       0.733 -28.466 -21.754  1.00  0.00      WT1  H
+ATOM   5123  H2  TIP3W3085       2.153 -28.552 -21.213  1.00  0.00      WT1  H
+ATOM   5124  OH2 TIP3W3086      -3.193 -26.648 -21.509  1.00  0.00      WT1  O
+ATOM   5125  H1  TIP3W3086      -3.584 -27.519 -21.476  1.00  0.00      WT1  H
+ATOM   5126  H2  TIP3W3086      -3.270 -26.325 -20.608  1.00  0.00      WT1  H
+ATOM   5127  OH2 TIP3W3087     -11.338  17.920 -21.467  1.00  0.00      WT1  O
+ATOM   5128  H1  TIP3W3087     -11.284  17.112 -21.986  1.00  0.00      WT1  H
+ATOM   5129  H2  TIP3W3087     -11.342  17.599 -20.516  1.00  0.00      WT1  H
+ATOM   5130  OH2 TIP3W3088      -6.618  26.642 -21.388  1.00  0.00      WT1  O
+ATOM   5131  H1  TIP3W3088      -6.618  25.789 -21.897  1.00  0.00      WT1  H
+ATOM   5132  H2  TIP3W3088      -7.095  27.311 -21.958  1.00  0.00      WT1  H
+ATOM   5133  OH2 TIP3W3091      -3.949 -23.417 -18.578  1.00  0.00      WT1  O
+ATOM   5134  H1  TIP3W3091      -4.800 -23.786 -18.681  1.00  0.00      WT1  H
+ATOM   5135  H2  TIP3W3091      -3.992 -22.474 -18.569  1.00  0.00      WT1  H
+ATOM   5136  OH2 TIP3W3092       8.491 -18.567  -1.871  1.00  0.00      WT1  O
+ATOM   5137  H1  TIP3W3092       8.536 -19.103  -1.046  1.00  0.00      WT1  H
+ATOM   5138  H2  TIP3W3092       8.929 -17.764  -1.666  1.00  0.00      WT1  H
+ATOM   5139  OH2 TIP3W3094       9.053  14.961 -18.925  1.00  0.00      WT1  O
+ATOM   5140  H1  TIP3W3094       8.247  15.151 -19.463  1.00  0.00      WT1  H
+ATOM   5141  H2  TIP3W3094       8.897  15.422 -18.103  1.00  0.00      WT1  H
+ATOM   5142  OH2 TIP3W3095       3.331 -23.510  -1.981  1.00  0.00      WT1  O
+ATOM   5143  H1  TIP3W3095       2.624 -24.071  -1.592  1.00  0.00      WT1  H
+ATOM   5144  H2  TIP3W3095       3.407 -22.755  -1.375  1.00  0.00      WT1  H
+ATOM   5145  OH2 TIP3W3096      -9.255 -27.844   0.222  1.00  0.00      WT1  O
+ATOM   5146  H1  TIP3W3096      -8.271 -27.635   0.166  1.00  0.00      WT1  H
+ATOM   5147  H2  TIP3W3096      -9.371 -28.729  -0.060  1.00  0.00      WT1  H
+ATOM   5148  OH2 TIP3W3097       5.530 -29.965  -1.952  1.00  0.00      WT1  O
+ATOM   5149  H1  TIP3W3097       6.523 -29.967  -2.231  1.00  0.00      WT1  H
+ATOM   5150  H2  TIP3W3097       5.065 -29.777  -2.724  1.00  0.00      WT1  H
+ATOM   5151  OH2 TIP3W3098       1.340  29.087   5.846  1.00  0.00      WT1  O
+ATOM   5152  H1  TIP3W3098       1.551  28.825   4.945  1.00  0.00      WT1  H
+ATOM   5153  H2  TIP3W3098       2.177  28.895   6.328  1.00  0.00      WT1  H
+ATOM   5154  OH2 TIP3W3100      -5.595  26.174  11.239  1.00  0.00      WT1  O
+ATOM   5155  H1  TIP3W3100      -6.476  25.818  10.827  1.00  0.00      WT1  H
+ATOM   5156  H2  TIP3W3100      -4.923  25.899  10.608  1.00  0.00      WT1  H
+ATOM   5157  OH2 TIP3W3102      -2.011 -23.167  18.143  1.00  0.00      WT1  O
+ATOM   5158  H1  TIP3W3102      -1.986 -23.073  19.108  1.00  0.00      WT1  H
+ATOM   5159  H2  TIP3W3102      -1.252 -23.790  18.039  1.00  0.00      WT1  H
+ATOM   5160  OH2 TIP3W3104      -5.947 -17.956  16.657  1.00  0.00      WT1  O
+ATOM   5161  H1  TIP3W3104      -5.728 -18.842  16.249  1.00  0.00      WT1  H
+ATOM   5162  H2  TIP3W3104      -5.152 -17.820  17.171  1.00  0.00      WT1  H
+ATOM   5163  OH2 TIP3W3108      -4.176 -30.434 -14.614  1.00  0.00      WT1  O
+ATOM   5164  H1  TIP3W3108      -3.928 -29.492 -14.671  1.00  0.00      WT1  H
+ATOM   5165  H2  TIP3W3108      -3.798 -30.840 -15.444  1.00  0.00      WT1  H
+ATOM   5166  OH2 TIP3W3109       0.049 -11.397 -20.292  1.00  0.00      WT1  O
+ATOM   5167  H1  TIP3W3109      -0.395 -11.064 -21.120  1.00  0.00      WT1  H
+ATOM   5168  H2  TIP3W3109      -0.618 -11.507 -19.641  1.00  0.00      WT1  H
+ATOM   5169  OH2 TIP3W3110       5.810  23.838 -13.667  1.00  0.00      WT1  O
+ATOM   5170  H1  TIP3W3110       4.991  24.282 -13.237  1.00  0.00      WT1  H
+ATOM   5171  H2  TIP3W3110       5.509  23.519 -14.504  1.00  0.00      WT1  H
+ATOM   5172  OH2 TIP3W3111       2.436 -17.385 -16.843  1.00  0.00      WT1  O
+ATOM   5173  H1  TIP3W3111       3.225 -17.699 -16.237  1.00  0.00      WT1  H
+ATOM   5174  H2  TIP3W3111       1.831 -18.135 -16.790  1.00  0.00      WT1  H
+ATOM   5175  OH2 TIP3W3112       4.448 -18.837 -10.623  1.00  0.00      WT1  O
+ATOM   5176  H1  TIP3W3112       4.017 -19.015  -9.743  1.00  0.00      WT1  H
+ATOM   5177  H2  TIP3W3112       4.579 -17.860 -10.637  1.00  0.00      WT1  H
+ATOM   5178  OH2 TIP3W3113      -0.316 -18.575  -0.601  1.00  0.00      WT1  O
+ATOM   5179  H1  TIP3W3113      -0.730 -19.430  -0.866  1.00  0.00      WT1  H
+ATOM   5180  H2  TIP3W3113      -0.809 -18.370   0.242  1.00  0.00      WT1  H
+ATOM   5181  OH2 TIP3W3114       5.299 -25.045  -9.282  1.00  0.00      WT1  O
+ATOM   5182  H1  TIP3W3114       5.269 -24.059  -9.179  1.00  0.00      WT1  H
+ATOM   5183  H2  TIP3W3114       5.148 -25.368  -8.369  1.00  0.00      WT1  H
+ATOM   5184  OH2 TIP3W3115      -0.980 -22.108 -13.830  1.00  0.00      WT1  O
+ATOM   5185  H1  TIP3W3115      -0.347 -22.787 -13.665  1.00  0.00      WT1  H
+ATOM   5186  H2  TIP3W3115      -1.624 -22.185 -13.095  1.00  0.00      WT1  H
+ATOM   5187  OH2 TIP3W3116       6.767 -15.400  -6.985  1.00  0.00      WT1  O
+ATOM   5188  H1  TIP3W3116       7.238 -14.549  -7.180  1.00  0.00      WT1  H
+ATOM   5189  H2  TIP3W3116       6.397 -15.283  -6.103  1.00  0.00      WT1  H
+ATOM   5190  OH2 TIP3W3118       5.602  31.250   6.423  1.00  0.00      WT1  O
+ATOM   5191  H1  TIP3W3118       5.611  32.134   6.838  1.00  0.00      WT1  H
+ATOM   5192  H2  TIP3W3118       6.557  31.059   6.436  1.00  0.00      WT1  H
+ATOM   5193  OH2 TIP3W3119       6.545 -30.141   1.828  1.00  0.00      WT1  O
+ATOM   5194  H1  TIP3W3119       5.917 -29.957   2.556  1.00  0.00      WT1  H
+ATOM   5195  H2  TIP3W3119       5.940 -30.489   1.140  1.00  0.00      WT1  H
+ATOM   5196  OH2 TIP3W3120      18.327 -25.133  18.622  1.00  0.00      WT1  O
+ATOM   5197  H1  TIP3W3120      19.326 -25.298  18.720  1.00  0.00      WT1  H
+ATOM   5198  H2  TIP3W3120      17.984 -25.903  18.208  1.00  0.00      WT1  H
+ATOM   5199  OH2 TIP3W3121     -12.749 -27.285  14.414  1.00  0.00      WT1  O
+ATOM   5200  H1  TIP3W3121     -12.951 -26.384  14.025  1.00  0.00      WT1  H
+ATOM   5201  H2  TIP3W3121     -11.874 -27.430  14.092  1.00  0.00      WT1  H
+ATOM   5202  OH2 TIP3W3122      -7.376  22.050  17.954  1.00  0.00      WT1  O
+ATOM   5203  H1  TIP3W3122      -6.669  21.585  18.336  1.00  0.00      WT1  H
+ATOM   5204  H2  TIP3W3122      -7.783  21.454  17.327  1.00  0.00      WT1  H
+ATOM   5205  OH2 TIP3W3128       0.299  32.077 -18.402  1.00  0.00      WT1  O
+ATOM   5206  H1  TIP3W3128       0.351  31.142 -18.737  1.00  0.00      WT1  H
+ATOM   5207  H2  TIP3W3128       0.094  31.922 -17.462  1.00  0.00      WT1  H
+ATOM   5208  OH2 TIP3W3129       1.769 -23.870 -21.068  1.00  0.00      WT1  O
+ATOM   5209  H1  TIP3W3129       2.230 -23.444 -21.771  1.00  0.00      WT1  H
+ATOM   5210  H2  TIP3W3129       1.500 -24.771 -21.366  1.00  0.00      WT1  H
+ATOM   5211  OH2 TIP3W3131       0.059 -20.188 -20.066  1.00  0.00      WT1  O
+ATOM   5212  H1  TIP3W3131      -0.623 -19.592 -19.695  1.00  0.00      WT1  H
+ATOM   5213  H2  TIP3W3131      -0.326 -21.133 -19.879  1.00  0.00      WT1  H
+ATOM   5214  OH2 TIP3W3134     -11.185 -10.927  -6.058  1.00  0.00      WT1  O
+ATOM   5215  H1  TIP3W3134     -11.064 -10.295  -5.338  1.00  0.00      WT1  H
+ATOM   5216  H2  TIP3W3134     -11.331 -11.735  -5.558  1.00  0.00      WT1  H
+ATOM   5217  OH2 TIP3W3136     -11.299 -30.972   9.008  1.00  0.00      WT1  O
+ATOM   5218  H1  TIP3W3136     -11.478 -31.573   9.733  1.00  0.00      WT1  H
+ATOM   5219  H2  TIP3W3136     -10.282 -30.995   8.865  1.00  0.00      WT1  H
+ATOM   5220  OH2 TIP3W3137      -3.558  28.484  10.127  1.00  0.00      WT1  O
+ATOM   5221  H1  TIP3W3137      -3.976  28.472   9.300  1.00  0.00      WT1  H
+ATOM   5222  H2  TIP3W3137      -3.338  27.547  10.285  1.00  0.00      WT1  H
+ATOM   5223  OH2 TIP3W3138      15.660 -18.730   0.130  1.00  0.00      WT1  O
+ATOM   5224  H1  TIP3W3138      16.570 -18.455  -0.184  1.00  0.00      WT1  H
+ATOM   5225  H2  TIP3W3138      15.242 -19.038  -0.691  1.00  0.00      WT1  H
+ATOM   5226  OH2 TIP3W3139      -2.680 -29.641   6.364  1.00  0.00      WT1  O
+ATOM   5227  H1  TIP3W3139      -2.604 -30.405   6.885  1.00  0.00      WT1  H
+ATOM   5228  H2  TIP3W3139      -3.421 -29.848   5.730  1.00  0.00      WT1  H
+ATOM   5229  OH2 TIP3W3140       1.584 -30.728  -1.997  1.00  0.00      WT1  O
+ATOM   5230  H1  TIP3W3140       1.671 -30.416  -1.097  1.00  0.00      WT1  H
+ATOM   5231  H2  TIP3W3140       1.682 -31.651  -1.931  1.00  0.00      WT1  H
+ATOM   5232  OH2 TIP3W3142       3.910 -25.848  10.611  1.00  0.00      WT1  O
+ATOM   5233  H1  TIP3W3142       3.219 -26.101  11.286  1.00  0.00      WT1  H
+ATOM   5234  H2  TIP3W3142       4.789 -25.974  11.144  1.00  0.00      WT1  H
+ATOM   5235  OH2 TIP3W3143      -4.992 -28.863  15.865  1.00  0.00      WT1  O
+ATOM   5236  H1  TIP3W3143      -5.956 -28.824  15.736  1.00  0.00      WT1  H
+ATOM   5237  H2  TIP3W3143      -4.696 -28.166  15.283  1.00  0.00      WT1  H
+ATOM   5238  OH2 TIP3W3145       8.226 -30.181  20.765  1.00  0.00      WT1  O
+ATOM   5239  H1  TIP3W3145       8.789 -30.752  21.321  1.00  0.00      WT1  H
+ATOM   5240  H2  TIP3W3145       7.274 -30.517  20.995  1.00  0.00      WT1  H
+ATOM   5241  OH2 TIP3W3150      -4.795 -20.147 -18.449  1.00  0.00      WT1  O
+ATOM   5242  H1  TIP3W3150      -5.257 -19.312 -18.581  1.00  0.00      WT1  H
+ATOM   5243  H2  TIP3W3150      -4.582 -20.105 -17.566  1.00  0.00      WT1  H
+ATOM   5244  OH2 TIP3W3152      -0.461 -28.945 -12.741  1.00  0.00      WT1  O
+ATOM   5245  H1  TIP3W3152      -1.245 -28.442 -12.347  1.00  0.00      WT1  H
+ATOM   5246  H2  TIP3W3152      -0.038 -28.180 -13.173  1.00  0.00      WT1  H
+ATOM   5247  OH2 TIP3W3153       0.730  28.595 -14.187  1.00  0.00      WT1  O
+ATOM   5248  H1  TIP3W3153      -0.132  28.667 -13.708  1.00  0.00      WT1  H
+ATOM   5249  H2  TIP3W3153       1.380  29.126 -13.612  1.00  0.00      WT1  H
+ATOM   5250  OH2 TIP3W3154       1.592 -21.197  -6.615  1.00  0.00      WT1  O
+ATOM   5251  H1  TIP3W3154       2.438 -21.009  -6.168  1.00  0.00      WT1  H
+ATOM   5252  H2  TIP3W3154       1.869 -21.370  -7.546  1.00  0.00      WT1  H
+ATOM   5253  OH2 TIP3W3157      -0.563  -5.153  -9.982  1.00  0.00      WT1  O
+ATOM   5254  H1  TIP3W3157      -0.578  -5.123 -10.917  1.00  0.00      WT1  H
+ATOM   5255  H2  TIP3W3157       0.121  -4.448  -9.764  1.00  0.00      WT1  H
+ATOM   5256  OH2 TIP3W3159      10.866 -25.432  20.871  1.00  0.00      WT1  O
+ATOM   5257  H1  TIP3W3159      11.747 -25.597  21.242  1.00  0.00      WT1  H
+ATOM   5258  H2  TIP3W3159      10.459 -26.305  21.035  1.00  0.00      WT1  H
+ATOM   5259  OH2 TIP3W3160       6.397 -16.991  12.363  1.00  0.00      WT1  O
+ATOM   5260  H1  TIP3W3160       7.146 -16.490  12.066  1.00  0.00      WT1  H
+ATOM   5261  H2  TIP3W3160       5.686 -16.353  12.229  1.00  0.00      WT1  H
+ATOM   5262  OH2 TIP3W3161      -3.517 -23.635   5.751  1.00  0.00      WT1  O
+ATOM   5263  H1  TIP3W3161      -2.900 -24.039   6.400  1.00  0.00      WT1  H
+ATOM   5264  H2  TIP3W3161      -4.187 -24.273   5.568  1.00  0.00      WT1  H
+ATOM   5265  OH2 TIP3W3164      -2.703 -20.193  21.900  1.00  0.00      WT1  O
+ATOM   5266  H1  TIP3W3164      -3.218 -19.393  21.646  1.00  0.00      WT1  H
+ATOM   5267  H2  TIP3W3164      -1.881 -20.015  21.470  1.00  0.00      WT1  H
+ATOM   5268  OH2 TIP3W3167      -4.951 -21.966  22.331  1.00  0.00      WT1  O
+ATOM   5269  H1  TIP3W3167      -5.254 -22.282  21.427  1.00  0.00      WT1  H
+ATOM   5270  H2  TIP3W3167      -4.183 -21.350  22.264  1.00  0.00      WT1  H
+ATOM   5271  OH2 TIP3W3172      -0.149  28.822  21.938  1.00  0.00      WT1  O
+ATOM   5272  H1  TIP3W3172       0.546  28.602  22.517  1.00  0.00      WT1  H
+ATOM   5273  H2  TIP3W3172      -0.844  29.371  22.431  1.00  0.00      WT1  H
+ATOM   5274  OH2 TIP3W3173     -10.510 -27.762  -9.628  1.00  0.00      WT1  O
+ATOM   5275  H1  TIP3W3173     -10.586 -26.885 -10.046  1.00  0.00      WT1  H
+ATOM   5276  H2  TIP3W3173     -10.759 -27.572  -8.751  1.00  0.00      WT1  H
+ATOM   5277  OH2 TIP3W3174       6.734 -18.304  -6.365  1.00  0.00      WT1  O
+ATOM   5278  H1  TIP3W3174       6.999 -18.223  -5.409  1.00  0.00      WT1  H
+ATOM   5279  H2  TIP3W3174       7.008 -17.412  -6.762  1.00  0.00      WT1  H
+ATOM   5280  OH2 TIP3W3175       7.833 -14.528  13.643  1.00  0.00      WT1  O
+ATOM   5281  H1  TIP3W3175       7.682 -14.924  14.518  1.00  0.00      WT1  H
+ATOM   5282  H2  TIP3W3175       7.045 -13.959  13.566  1.00  0.00      WT1  H
+ATOM   5283  OH2 TIP3W3176      13.935 -14.260 -22.083  1.00  0.00      WT1  O
+ATOM   5284  H1  TIP3W3176      13.910 -13.322 -22.093  1.00  0.00      WT1  H
+ATOM   5285  H2  TIP3W3176      13.229 -14.490 -21.527  1.00  0.00      WT1  H
+ATOM   5286  OH2 TIP3W3177     -13.455 -31.332  -7.353  1.00  0.00      WT1  O
+ATOM   5287  H1  TIP3W3177     -12.638 -30.944  -7.782  1.00  0.00      WT1  H
+ATOM   5288  H2  TIP3W3177     -13.473 -32.246  -7.730  1.00  0.00      WT1  H
+ATOM   5289  OH2 TIP3W3178       6.917  -4.502   1.664  1.00  0.00      WT1  O
+ATOM   5290  H1  TIP3W3178       7.068  -4.323   2.620  1.00  0.00      WT1  H
+ATOM   5291  H2  TIP3W3178       6.307  -5.301   1.651  1.00  0.00      WT1  H
+ATOM   5292  OH2 TIP3W3181      -6.247 -21.145   2.078  1.00  0.00      WT1  O
+ATOM   5293  H1  TIP3W3181      -6.287 -21.766   1.319  1.00  0.00      WT1  H
+ATOM   5294  H2  TIP3W3181      -6.522 -21.748   2.764  1.00  0.00      WT1  H
+ATOM   5295  OH2 TIP3W3182       8.280  -8.074   8.521  1.00  0.00      WT1  O
+ATOM   5296  H1  TIP3W3182       7.705  -7.547   8.010  1.00  0.00      WT1  H
+ATOM   5297  H2  TIP3W3182       8.357  -8.877   7.938  1.00  0.00      WT1  H
+ATOM   5298  OH2 TIP3W3183      -0.248 -24.003   9.482  1.00  0.00      WT1  O
+ATOM   5299  H1  TIP3W3183      -0.090 -24.862   9.988  1.00  0.00      WT1  H
+ATOM   5300  H2  TIP3W3183       0.449 -23.437   9.769  1.00  0.00      WT1  H
+ATOM   5301  OH2 TIP3W3184     -16.681 -16.474   9.597  1.00  0.00      WT1  O
+ATOM   5302  H1  TIP3W3184     -16.613 -15.735  10.212  1.00  0.00      WT1  H
+ATOM   5303  H2  TIP3W3184     -16.907 -17.246  10.142  1.00  0.00      WT1  H
+ATOM   5304  OH2 TIP3W3185      -1.969 -11.654  21.348  1.00  0.00      WT1  O
+ATOM   5305  H1  TIP3W3185      -2.018 -11.804  20.372  1.00  0.00      WT1  H
+ATOM   5306  H2  TIP3W3185      -2.840 -11.846  21.601  1.00  0.00      WT1  H
+ATOM   5307  OH2 TIP3W3187       8.589 -25.702 -10.605  1.00  0.00      WT1  O
+ATOM   5308  H1  TIP3W3187       8.647 -25.279 -11.518  1.00  0.00      WT1  H
+ATOM   5309  H2  TIP3W3187       7.915 -26.433 -10.805  1.00  0.00      WT1  H
+ATOM   5310  OH2 TIP3W3189      -6.025 -18.395  11.714  1.00  0.00      WT1  O
+ATOM   5311  H1  TIP3W3189      -6.784 -18.062  12.223  1.00  0.00      WT1  H
+ATOM   5312  H2  TIP3W3189      -6.071 -19.317  11.771  1.00  0.00      WT1  H
+ATOM   5313  OH2 TIP3W3192       0.708 -15.693 -14.841  1.00  0.00      WT1  O
+ATOM   5314  H1  TIP3W3192       1.173 -14.932 -14.523  1.00  0.00      WT1  H
+ATOM   5315  H2  TIP3W3192       1.425 -16.077 -15.242  1.00  0.00      WT1  H
+ATOM   5316  OH2 TIP3W3193      16.606  -5.342  -9.071  1.00  0.00      WT1  O
+ATOM   5317  H1  TIP3W3193      16.536  -5.957  -9.804  1.00  0.00      WT1  H
+ATOM   5318  H2  TIP3W3193      16.952  -5.946  -8.382  1.00  0.00      WT1  H
+ATOM   5319  OH2 TIP3W3196     -14.892 -24.069  -6.507  1.00  0.00      WT1  O
+ATOM   5320  H1  TIP3W3196     -15.263 -24.326  -5.686  1.00  0.00      WT1  H
+ATOM   5321  H2  TIP3W3196     -15.595 -23.931  -7.122  1.00  0.00      WT1  H
+ATOM   5322  OH2 TIP3W3197      -7.029   0.124  -5.404  1.00  0.00      WT1  O
+ATOM   5323  H1  TIP3W3197      -6.128   0.476  -5.739  1.00  0.00      WT1  H
+ATOM   5324  H2  TIP3W3197      -7.346  -0.466  -6.162  1.00  0.00      WT1  H
+ATOM   5325  OH2 TIP3W3198      -5.531 -19.468  -3.441  1.00  0.00      WT1  O
+ATOM   5326  H1  TIP3W3198      -5.547 -20.446  -3.644  1.00  0.00      WT1  H
+ATOM   5327  H2  TIP3W3198      -4.576 -19.278  -3.650  1.00  0.00      WT1  H
+ATOM   5328  OH2 TIP3W3199       8.561   3.175   4.498  1.00  0.00      WT1  O
+ATOM   5329  H1  TIP3W3199       9.373   3.640   4.503  1.00  0.00      WT1  H
+ATOM   5330  H2  TIP3W3199       8.771   2.258   4.546  1.00  0.00      WT1  H
+ATOM   5331  OH2 TIP3W3200      13.267  -8.162  -8.354  1.00  0.00      WT1  O
+ATOM   5332  H1  TIP3W3200      13.247  -9.019  -7.914  1.00  0.00      WT1  H
+ATOM   5333  H2  TIP3W3200      13.303  -8.419  -9.309  1.00  0.00      WT1  H
+ATOM   5334  OH2 TIP3W3201       2.446  -8.587   9.023  1.00  0.00      WT1  O
+ATOM   5335  H1  TIP3W3201       2.152  -7.996   8.276  1.00  0.00      WT1  H
+ATOM   5336  H2  TIP3W3201       3.345  -8.279   9.193  1.00  0.00      WT1  H
+ATOM   5337  OH2 TIP3W3202       3.286  -9.505  -4.596  1.00  0.00      WT1  O
+ATOM   5338  H1  TIP3W3202       4.184 -10.003  -4.476  1.00  0.00      WT1  H
+ATOM   5339  H2  TIP3W3202       2.590 -10.159  -4.695  1.00  0.00      WT1  H
+ATOM   5340  OH2 TIP3W3203       8.785 -11.914   9.082  1.00  0.00      WT1  O
+ATOM   5341  H1  TIP3W3203       8.133 -12.098   8.406  1.00  0.00      WT1  H
+ATOM   5342  H2  TIP3W3203       9.425 -11.368   8.673  1.00  0.00      WT1  H
+ATOM   5343  OH2 TIP3W3204      -2.594  -2.948  10.075  1.00  0.00      WT1  O
+ATOM   5344  H1  TIP3W3204      -3.528  -3.191  10.303  1.00  0.00      WT1  H
+ATOM   5345  H2  TIP3W3204      -2.403  -2.252  10.692  1.00  0.00      WT1  H
+ATOM   5346  OH2 TIP3W3205       4.619 -15.111  10.857  1.00  0.00      WT1  O
+ATOM   5347  H1  TIP3W3205       4.242 -14.385  11.405  1.00  0.00      WT1  H
+ATOM   5348  H2  TIP3W3205       3.845 -15.374  10.275  1.00  0.00      WT1  H
+ATOM   5349  OH2 TIP3W3207       8.472 -20.958  20.655  1.00  0.00      WT1  O
+ATOM   5350  H1  TIP3W3207       9.237 -21.341  20.213  1.00  0.00      WT1  H
+ATOM   5351  H2  TIP3W3207       8.530 -21.083  21.567  1.00  0.00      WT1  H
+ATOM   5352  OH2 TIP3W3210      -0.642 -21.836  16.193  1.00  0.00      WT1  O
+ATOM   5353  H1  TIP3W3210      -1.216 -22.314  16.780  1.00  0.00      WT1  H
+ATOM   5354  H2  TIP3W3210      -0.520 -22.455  15.431  1.00  0.00      WT1  H
+ATOM   5355  OH2 TIP3W3214       2.061 -20.247 -16.719  1.00  0.00      WT1  O
+ATOM   5356  H1  TIP3W3214       2.167 -20.647 -17.555  1.00  0.00      WT1  H
+ATOM   5357  H2  TIP3W3214       2.931 -19.914 -16.531  1.00  0.00      WT1  H
+ATOM   5358  OH2 TIP3W3215      -2.599 -13.333  -8.253  1.00  0.00      WT1  O
+ATOM   5359  H1  TIP3W3215      -3.417 -13.059  -7.885  1.00  0.00      WT1  H
+ATOM   5360  H2  TIP3W3215      -1.931 -12.884  -7.727  1.00  0.00      WT1  H
+ATOM   5361  OH2 TIP3W3218     -10.674 -19.195  -3.468  1.00  0.00      WT1  O
+ATOM   5362  H1  TIP3W3218      -9.732 -19.182  -3.313  1.00  0.00      WT1  H
+ATOM   5363  H2  TIP3W3218     -11.082 -19.643  -2.639  1.00  0.00      WT1  H
+ATOM   5364  OH2 TIP3W3220       0.119   2.310 -14.012  1.00  0.00      WT1  O
+ATOM   5365  H1  TIP3W3220       0.692   2.924 -14.492  1.00  0.00      WT1  H
+ATOM   5366  H2  TIP3W3220       0.718   1.904 -13.336  1.00  0.00      WT1  H
+ATOM   5367  OH2 TIP3W3221      -4.319 -10.669  15.822  1.00  0.00      WT1  O
+ATOM   5368  H1  TIP3W3221      -3.983  -9.797  15.657  1.00  0.00      WT1  H
+ATOM   5369  H2  TIP3W3221      -3.497 -11.256  15.762  1.00  0.00      WT1  H
+ATOM   5370  OH2 TIP3W3222       4.021  -9.202   6.349  1.00  0.00      WT1  O
+ATOM   5371  H1  TIP3W3222       4.200  -8.268   6.077  1.00  0.00      WT1  H
+ATOM   5372  H2  TIP3W3222       4.767  -9.710   5.955  1.00  0.00      WT1  H
+ATOM   5373  OH2 TIP3W3223     -17.471 -12.587  -0.562  1.00  0.00      WT1  O
+ATOM   5374  H1  TIP3W3223     -18.316 -12.655  -1.102  1.00  0.00      WT1  H
+ATOM   5375  H2  TIP3W3223     -16.786 -12.822  -1.198  1.00  0.00      WT1  H
+ATOM   5376  OH2 TIP3W3224       1.135 -13.524   9.825  1.00  0.00      WT1  O
+ATOM   5377  H1  TIP3W3224       0.338 -13.035  10.060  1.00  0.00      WT1  H
+ATOM   5378  H2  TIP3W3224       1.732 -12.899   9.423  1.00  0.00      WT1  H
+ATOM   5379  OH2 TIP3W3225      15.007 -15.566  14.003  1.00  0.00      WT1  O
+ATOM   5380  H1  TIP3W3225      14.410 -15.222  14.638  1.00  0.00      WT1  H
+ATOM   5381  H2  TIP3W3225      15.799 -15.152  14.187  1.00  0.00      WT1  H
+ATOM   5382  OH2 TIP3W3226      -9.893   0.397  11.368  1.00  0.00      WT1  O
+ATOM   5383  H1  TIP3W3226      -9.870   0.151  10.423  1.00  0.00      WT1  H
+ATOM   5384  H2  TIP3W3226      -9.441  -0.338  11.830  1.00  0.00      WT1  H
+ATOM   5385  OH2 TIP3W3227      -9.026 -14.473   4.981  1.00  0.00      WT1  O
+ATOM   5386  H1  TIP3W3227      -9.199 -13.544   5.146  1.00  0.00      WT1  H
+ATOM   5387  H2  TIP3W3227      -8.164 -14.503   5.488  1.00  0.00      WT1  H
+ATOM   5388  OH2 TIP3W3228      -7.597  -4.608  18.316  1.00  0.00      WT1  O
+ATOM   5389  H1  TIP3W3228      -7.845  -4.686  19.258  1.00  0.00      WT1  H
+ATOM   5390  H2  TIP3W3228      -7.646  -5.543  18.014  1.00  0.00      WT1  H
+ATOM   5391  OH2 TIP3W3229       3.872  -7.659  12.185  1.00  0.00      WT1  O
+ATOM   5392  H1  TIP3W3229       4.658  -7.593  12.725  1.00  0.00      WT1  H
+ATOM   5393  H2  TIP3W3229       3.140  -7.325  12.800  1.00  0.00      WT1  H
+ATOM   5394  OH2 TIP3W3233       5.997  -1.583 -19.511  1.00  0.00      WT1  O
+ATOM   5395  H1  TIP3W3233       5.971  -1.499 -18.499  1.00  0.00      WT1  H
+ATOM   5396  H2  TIP3W3233       6.574  -2.340 -19.582  1.00  0.00      WT1  H
+ATOM   5397  OH2 TIP3W3234      -6.268  -9.596 -14.639  1.00  0.00      WT1  O
+ATOM   5398  H1  TIP3W3234      -6.554  -9.132 -13.850  1.00  0.00      WT1  H
+ATOM   5399  H2  TIP3W3234      -5.300  -9.491 -14.612  1.00  0.00      WT1  H
+ATOM   5400  OH2 TIP3W3236      -9.972  -5.134  -9.498  1.00  0.00      WT1  O
+ATOM   5401  H1  TIP3W3236      -9.462  -4.457  -9.887  1.00  0.00      WT1  H
+ATOM   5402  H2  TIP3W3236     -10.518  -4.642  -8.901  1.00  0.00      WT1  H
+ATOM   5403  OH2 TIP3W3237      -0.647 -11.307  -7.866  1.00  0.00      WT1  O
+ATOM   5404  H1  TIP3W3237       0.049 -11.767  -8.373  1.00  0.00      WT1  H
+ATOM   5405  H2  TIP3W3237      -0.211 -11.033  -7.014  1.00  0.00      WT1  H
+ATOM   5406  OH2 TIP3W3238       4.421  -7.228  -3.431  1.00  0.00      WT1  O
+ATOM   5407  H1  TIP3W3238       4.087  -7.998  -3.962  1.00  0.00      WT1  H
+ATOM   5408  H2  TIP3W3238       5.344  -7.234  -3.737  1.00  0.00      WT1  H
+ATOM   5409  OH2 TIP3W3239       5.833   3.525  -6.978  1.00  0.00      WT1  O
+ATOM   5410  H1  TIP3W3239       6.498   3.769  -7.637  1.00  0.00      WT1  H
+ATOM   5411  H2  TIP3W3239       5.036   3.769  -7.345  1.00  0.00      WT1  H
+ATOM   5412  OH2 TIP3W3240      -6.800  -4.002  -3.899  1.00  0.00      WT1  O
+ATOM   5413  H1  TIP3W3240      -7.443  -3.211  -3.819  1.00  0.00      WT1  H
+ATOM   5414  H2  TIP3W3240      -6.861  -4.207  -4.854  1.00  0.00      WT1  H
+ATOM   5415  OH2 TIP3W3241      -1.704  -0.841 -15.694  1.00  0.00      WT1  O
+ATOM   5416  H1  TIP3W3241      -0.815  -1.148 -15.830  1.00  0.00      WT1  H
+ATOM   5417  H2  TIP3W3241      -1.538   0.109 -15.804  1.00  0.00      WT1  H
+ATOM   5418  OH2 TIP3W3242      -3.796 -13.079  -4.090  1.00  0.00      WT1  O
+ATOM   5419  H1  TIP3W3242      -4.322 -13.135  -3.308  1.00  0.00      WT1  H
+ATOM   5420  H2  TIP3W3242      -4.000 -13.879  -4.596  1.00  0.00      WT1  H
+ATOM   5421  OH2 TIP3W3243       6.901  -0.938  -8.877  1.00  0.00      WT1  O
+ATOM   5422  H1  TIP3W3243       6.381  -0.186  -8.661  1.00  0.00      WT1  H
+ATOM   5423  H2  TIP3W3243       6.950  -1.509  -8.072  1.00  0.00      WT1  H
+ATOM   5424  OH2 TIP3W3244      -3.299  -9.817 -14.464  1.00  0.00      WT1  O
+ATOM   5425  H1  TIP3W3244      -2.818 -10.116 -15.160  1.00  0.00      WT1  H
+ATOM   5426  H2  TIP3W3244      -3.263 -10.581 -13.827  1.00  0.00      WT1  H
+ATOM   5427  OH2 TIP3W3245     -12.586 -17.614   6.628  1.00  0.00      WT1  O
+ATOM   5428  H1  TIP3W3245     -13.464 -17.681   6.212  1.00  0.00      WT1  H
+ATOM   5429  H2  TIP3W3245     -12.766 -17.103   7.446  1.00  0.00      WT1  H
+ATOM   5430  OH2 TIP3W3246      -3.366 -16.733  12.285  1.00  0.00      WT1  O
+ATOM   5431  H1  TIP3W3246      -2.907 -17.336  11.703  1.00  0.00      WT1  H
+ATOM   5432  H2  TIP3W3246      -4.227 -17.015  12.245  1.00  0.00      WT1  H
+ATOM   5433  OH2 TIP3W3249     -13.451 -15.497  20.549  1.00  0.00      WT1  O
+ATOM   5434  H1  TIP3W3249     -14.162 -16.097  20.872  1.00  0.00      WT1  H
+ATOM   5435  H2  TIP3W3249     -12.704 -15.517  21.201  1.00  0.00      WT1  H
+ATOM   5436  OH2 TIP3W3257       3.587  -6.247 -21.147  1.00  0.00      WT1  O
+ATOM   5437  H1  TIP3W3257       3.228  -5.377 -21.582  1.00  0.00      WT1  H
+ATOM   5438  H2  TIP3W3257       4.594  -6.094 -21.195  1.00  0.00      WT1  H
+ATOM   5439  OH2 TIP3W3258       1.563 -13.519 -16.661  1.00  0.00      WT1  O
+ATOM   5440  H1  TIP3W3258       1.435 -13.241 -17.593  1.00  0.00      WT1  H
+ATOM   5441  H2  TIP3W3258       2.446 -13.174 -16.472  1.00  0.00      WT1  H
+ATOM   5442  OH2 TIP3W3262      -7.382  -9.067 -12.065  1.00  0.00      WT1  O
+ATOM   5443  H1  TIP3W3262      -8.019  -8.741 -11.353  1.00  0.00      WT1  H
+ATOM   5444  H2  TIP3W3262      -6.550  -8.641 -11.812  1.00  0.00      WT1  H
+ATOM   5445  OH2 TIP3W3263       0.388 -21.020   2.259  1.00  0.00      WT1  O
+ATOM   5446  H1  TIP3W3263       0.164 -20.114   1.966  1.00  0.00      WT1  H
+ATOM   5447  H2  TIP3W3263      -0.455 -21.303   2.598  1.00  0.00      WT1  H
+ATOM   5448  OH2 TIP3W3264      -5.700   4.498   3.967  1.00  0.00      WT1  O
+ATOM   5449  H1  TIP3W3264      -6.180   4.555   3.129  1.00  0.00      WT1  H
+ATOM   5450  H2  TIP3W3264      -6.288   4.961   4.563  1.00  0.00      WT1  H
+ATOM   5451  OH2 TIP3W3266      10.115 -10.104  15.113  1.00  0.00      WT1  O
+ATOM   5452  H1  TIP3W3266       9.528 -10.653  15.650  1.00  0.00      WT1  H
+ATOM   5453  H2  TIP3W3266      10.924 -10.683  15.027  1.00  0.00      WT1  H
+ATOM   5454  OH2 TIP3W3267      16.708  -0.431  16.008  1.00  0.00      WT1  O
+ATOM   5455  H1  TIP3W3267      16.308  -0.433  16.879  1.00  0.00      WT1  H
+ATOM   5456  H2  TIP3W3267      16.341  -1.243  15.599  1.00  0.00      WT1  H
+ATOM   5457  OH2 TIP3W3269      -5.597 -12.861  16.996  1.00  0.00      WT1  O
+ATOM   5458  H1  TIP3W3269      -5.181 -11.966  17.014  1.00  0.00      WT1  H
+ATOM   5459  H2  TIP3W3269      -4.877 -13.440  17.442  1.00  0.00      WT1  H
+ATOM   5460  OH2 TIP3W3270       4.928 -21.675  19.901  1.00  0.00      WT1  O
+ATOM   5461  H1  TIP3W3270       5.029 -21.726  20.834  1.00  0.00      WT1  H
+ATOM   5462  H2  TIP3W3270       4.457 -20.904  19.797  1.00  0.00      WT1  H
+ATOM   5463  OH2 TIP3W3271      -6.637 -18.163  21.502  1.00  0.00      WT1  O
+ATOM   5464  H1  TIP3W3271      -7.469 -18.574  21.369  1.00  0.00      WT1  H
+ATOM   5465  H2  TIP3W3271      -6.907 -17.267  21.746  1.00  0.00      WT1  H
+ATOM   5466  OH2 TIP3W3272       2.427  -3.784  20.119  1.00  0.00      WT1  O
+ATOM   5467  H1  TIP3W3272       3.042  -4.516  19.909  1.00  0.00      WT1  H
+ATOM   5468  H2  TIP3W3272       2.333  -3.372  19.208  1.00  0.00      WT1  H
+ATOM   5469  OH2 TIP3W3274       3.767 -11.026 -18.754  1.00  0.00      WT1  O
+ATOM   5470  H1  TIP3W3274       3.328 -11.861 -18.923  1.00  0.00      WT1  H
+ATOM   5471  H2  TIP3W3274       3.103 -10.422 -18.342  1.00  0.00      WT1  H
+ATOM   5472  OH2 TIP3W3276      -6.867  10.184 -10.982  1.00  0.00      WT1  O
+ATOM   5473  H1  TIP3W3276      -6.904  11.129 -11.141  1.00  0.00      WT1  H
+ATOM   5474  H2  TIP3W3276      -6.745   9.723 -11.903  1.00  0.00      WT1  H
+ATOM   5475  OH2 TIP3W3277      -9.038   8.270 -19.286  1.00  0.00      WT1  O
+ATOM   5476  H1  TIP3W3277      -8.520   8.273 -20.094  1.00  0.00      WT1  H
+ATOM   5477  H2  TIP3W3277      -9.820   8.749 -19.513  1.00  0.00      WT1  H
+ATOM   5478  OH2 TIP3W3278      -4.046   7.662 -17.363  1.00  0.00      WT1  O
+ATOM   5479  H1  TIP3W3278      -4.175   7.109 -18.117  1.00  0.00      WT1  H
+ATOM   5480  H2  TIP3W3278      -4.317   8.603 -17.671  1.00  0.00      WT1  H
+ATOM   5481  OH2 TIP3W3279       4.057  12.757 -14.726  1.00  0.00      WT1  O
+ATOM   5482  H1  TIP3W3279       4.252  12.351 -13.829  1.00  0.00      WT1  H
+ATOM   5483  H2  TIP3W3279       4.749  12.429 -15.296  1.00  0.00      WT1  H
+ATOM   5484  OH2 TIP3W3280       2.504 -10.096 -12.403  1.00  0.00      WT1  O
+ATOM   5485  H1  TIP3W3280       3.372  -9.813 -12.859  1.00  0.00      WT1  H
+ATOM   5486  H2  TIP3W3280       2.851 -10.455 -11.526  1.00  0.00      WT1  H
+ATOM   5487  OH2 TIP3W3282       6.849  -4.218 -11.707  1.00  0.00      WT1  O
+ATOM   5488  H1  TIP3W3282       6.561  -3.321 -11.758  1.00  0.00      WT1  H
+ATOM   5489  H2  TIP3W3282       6.604  -4.522 -10.807  1.00  0.00      WT1  H
+ATOM   5490  OH2 TIP3W3283       1.196   6.811 -10.101  1.00  0.00      WT1  O
+ATOM   5491  H1  TIP3W3283       0.553   6.629 -10.831  1.00  0.00      WT1  H
+ATOM   5492  H2  TIP3W3283       1.425   5.922  -9.800  1.00  0.00      WT1  H
+ATOM   5493  OH2 TIP3W3285      12.721   2.715  -1.132  1.00  0.00      WT1  O
+ATOM   5494  H1  TIP3W3285      12.259   1.907  -1.484  1.00  0.00      WT1  H
+ATOM   5495  H2  TIP3W3285      12.026   3.140  -0.588  1.00  0.00      WT1  H
+ATOM   5496  OH2 TIP3W3286      13.047  -9.608   5.569  1.00  0.00      WT1  O
+ATOM   5497  H1  TIP3W3286      12.693  -8.731   5.706  1.00  0.00      WT1  H
+ATOM   5498  H2  TIP3W3286      12.911 -10.002   6.428  1.00  0.00      WT1  H
+ATOM   5499  OH2 TIP3W3287     -19.841  -3.440   6.601  1.00  0.00      WT1  O
+ATOM   5500  H1  TIP3W3287     -20.773  -3.459   6.846  1.00  0.00      WT1  H
+ATOM   5501  H2  TIP3W3287     -19.554  -2.542   6.926  1.00  0.00      WT1  H
+ATOM   5502  OH2 TIP3W3288       4.449   5.706  17.010  1.00  0.00      WT1  O
+ATOM   5503  H1  TIP3W3288       4.121   4.844  17.202  1.00  0.00      WT1  H
+ATOM   5504  H2  TIP3W3288       5.276   5.520  16.506  1.00  0.00      WT1  H
+ATOM   5505  OH2 TIP3W3289       1.837  14.788   1.104  1.00  0.00      WT1  O
+ATOM   5506  H1  TIP3W3289       1.330  15.554   1.278  1.00  0.00      WT1  H
+ATOM   5507  H2  TIP3W3289       1.486  14.543   0.286  1.00  0.00      WT1  H
+ATOM   5508  OH2 TIP3W3291       2.710 -10.267  15.020  1.00  0.00      WT1  O
+ATOM   5509  H1  TIP3W3291       2.512 -10.310  14.048  1.00  0.00      WT1  H
+ATOM   5510  H2  TIP3W3291       3.627 -10.263  15.008  1.00  0.00      WT1  H
+ATOM   5511  OH2 TIP3W3293       1.185 -10.561  19.364  1.00  0.00      WT1  O
+ATOM   5512  H1  TIP3W3293       0.625 -10.646  18.569  1.00  0.00      WT1  H
+ATOM   5513  H2  TIP3W3293       0.662 -10.929  20.095  1.00  0.00      WT1  H
+ATOM   5514  OH2 TIP3W3296       9.784 -13.404 -21.370  1.00  0.00      WT1  O
+ATOM   5515  H1  TIP3W3296      10.074 -13.634 -22.317  1.00  0.00      WT1  H
+ATOM   5516  H2  TIP3W3296       9.388 -12.498 -21.469  1.00  0.00      WT1  H
+ATOM   5517  OH2 TIP3W3298       5.157   4.973 -17.716  1.00  0.00      WT1  O
+ATOM   5518  H1  TIP3W3298       5.692   5.815 -17.574  1.00  0.00      WT1  H
+ATOM   5519  H2  TIP3W3298       5.059   4.859 -18.688  1.00  0.00      WT1  H
+ATOM   5520  OH2 TIP3W3301      10.147  -1.817 -13.818  1.00  0.00      WT1  O
+ATOM   5521  H1  TIP3W3301       9.952  -2.265 -14.630  1.00  0.00      WT1  H
+ATOM   5522  H2  TIP3W3301      10.525  -2.561 -13.291  1.00  0.00      WT1  H
+ATOM   5523  OH2 TIP3W3302       2.181  -4.827 -18.674  1.00  0.00      WT1  O
+ATOM   5524  H1  TIP3W3302       1.804  -5.682 -18.883  1.00  0.00      WT1  H
+ATOM   5525  H2  TIP3W3302       2.201  -4.421 -19.549  1.00  0.00      WT1  H
+ATOM   5526  OH2 TIP3W3303      -8.416  -9.360  -2.716  1.00  0.00      WT1  O
+ATOM   5527  H1  TIP3W3303      -7.571  -9.524  -2.292  1.00  0.00      WT1  H
+ATOM   5528  H2  TIP3W3303      -8.829 -10.230  -2.615  1.00  0.00      WT1  H
+ATOM   5529  OH2 TIP3W3304      -9.423 -11.918  -2.558  1.00  0.00      WT1  O
+ATOM   5530  H1  TIP3W3304     -10.136 -12.236  -3.090  1.00  0.00      WT1  H
+ATOM   5531  H2  TIP3W3304      -9.366 -12.532  -1.801  1.00  0.00      WT1  H
+ATOM   5532  OH2 TIP3W3307       5.511  -2.851   9.395  1.00  0.00      WT1  O
+ATOM   5533  H1  TIP3W3307       6.168  -2.738   8.701  1.00  0.00      WT1  H
+ATOM   5534  H2  TIP3W3307       5.927  -2.457  10.116  1.00  0.00      WT1  H
+ATOM   5535  OH2 TIP3W3308       6.924   6.301  -3.870  1.00  0.00      WT1  O
+ATOM   5536  H1  TIP3W3308       7.761   6.759  -4.177  1.00  0.00      WT1  H
+ATOM   5537  H2  TIP3W3308       6.621   5.950  -4.714  1.00  0.00      WT1  H
+ATOM   5538  OH2 TIP3W3310      -9.530  -1.000  15.747  1.00  0.00      WT1  O
+ATOM   5539  H1  TIP3W3310      -9.776  -1.100  16.679  1.00  0.00      WT1  H
+ATOM   5540  H2  TIP3W3310      -8.876  -1.670  15.593  1.00  0.00      WT1  H
+ATOM   5541  OH2 TIP3W3311       5.560  16.981  15.442  1.00  0.00      WT1  O
+ATOM   5542  H1  TIP3W3311       4.551  17.190  15.311  1.00  0.00      WT1  H
+ATOM   5543  H2  TIP3W3311       5.793  17.587  16.145  1.00  0.00      WT1  H
+ATOM   5544  OH2 TIP3W3312       5.755  -1.792  19.569  1.00  0.00      WT1  O
+ATOM   5545  H1  TIP3W3312       5.079  -1.987  20.233  1.00  0.00      WT1  H
+ATOM   5546  H2  TIP3W3312       5.677  -2.559  18.921  1.00  0.00      WT1  H
+ATOM   5547  OH2 TIP3W3317      10.127  -5.812 -20.785  1.00  0.00      WT1  O
+ATOM   5548  H1  TIP3W3317      10.857  -5.809 -21.398  1.00  0.00      WT1  H
+ATOM   5549  H2  TIP3W3317       9.573  -6.539 -21.025  1.00  0.00      WT1  H
+ATOM   5550  OH2 TIP3W3319       0.354   2.505 -20.510  1.00  0.00      WT1  O
+ATOM   5551  H1  TIP3W3319       0.749   1.629 -20.660  1.00  0.00      WT1  H
+ATOM   5552  H2  TIP3W3319      -0.502   2.427 -20.876  1.00  0.00      WT1  H
+ATOM   5553  OH2 TIP3W3320      -7.425  19.605 -14.418  1.00  0.00      WT1  O
+ATOM   5554  H1  TIP3W3320      -6.830  19.084 -14.991  1.00  0.00      WT1  H
+ATOM   5555  H2  TIP3W3320      -6.998  20.435 -14.375  1.00  0.00      WT1  H
+ATOM   5556  OH2 TIP3W3322      -2.110   3.298 -18.549  1.00  0.00      WT1  O
+ATOM   5557  H1  TIP3W3322      -2.906   3.163 -19.107  1.00  0.00      WT1  H
+ATOM   5558  H2  TIP3W3322      -1.758   4.116 -18.892  1.00  0.00      WT1  H
+ATOM   5559  OH2 TIP3W3323      17.792   1.593 -13.792  1.00  0.00      WT1  O
+ATOM   5560  H1  TIP3W3323      17.621   1.623 -14.753  1.00  0.00      WT1  H
+ATOM   5561  H2  TIP3W3323      18.739   1.794 -13.792  1.00  0.00      WT1  H
+ATOM   5562  OH2 TIP3W3325      11.519   4.496   4.650  1.00  0.00      WT1  O
+ATOM   5563  H1  TIP3W3325      11.658   5.485   4.528  1.00  0.00      WT1  H
+ATOM   5564  H2  TIP3W3325      12.326   4.187   4.189  1.00  0.00      WT1  H
+ATOM   5565  OH2 TIP3W3327     -11.326   5.243   6.640  1.00  0.00      WT1  O
+ATOM   5566  H1  TIP3W3327     -10.757   5.980   6.803  1.00  0.00      WT1  H
+ATOM   5567  H2  TIP3W3327     -11.320   4.782   7.474  1.00  0.00      WT1  H
+ATOM   5568  OH2 TIP3W3328      11.038  13.856   9.125  1.00  0.00      WT1  O
+ATOM   5569  H1  TIP3W3328      10.114  14.167   9.044  1.00  0.00      WT1  H
+ATOM   5570  H2  TIP3W3328      10.951  12.833   9.152  1.00  0.00      WT1  H
+ATOM   5571  OH2 TIP3W3329      -3.379   8.766  12.368  1.00  0.00      WT1  O
+ATOM   5572  H1  TIP3W3329      -3.199   8.002  12.940  1.00  0.00      WT1  H
+ATOM   5573  H2  TIP3W3329      -2.833   8.610  11.590  1.00  0.00      WT1  H
+ATOM   5574  OH2 TIP3W3330      13.508   6.346  20.108  1.00  0.00      WT1  O
+ATOM   5575  H1  TIP3W3330      13.969   5.993  20.880  1.00  0.00      WT1  H
+ATOM   5576  H2  TIP3W3330      12.952   7.018  20.481  1.00  0.00      WT1  H
+ATOM   5577  OH2 TIP3W3335      -1.198  -3.190  21.500  1.00  0.00      WT1  O
+ATOM   5578  H1  TIP3W3335      -1.801  -2.380  21.600  1.00  0.00      WT1  H
+ATOM   5579  H2  TIP3W3335      -0.302  -2.873  21.725  1.00  0.00      WT1  H
+ATOM   5580  OH2 TIP3W3337      -1.235  12.691 -14.493  1.00  0.00      WT1  O
+ATOM   5581  H1  TIP3W3337      -1.445  12.052 -15.195  1.00  0.00      WT1  H
+ATOM   5582  H2  TIP3W3337      -1.327  12.130 -13.753  1.00  0.00      WT1  H
+ATOM   5583  OH2 TIP3W3341      -2.547   2.458 -14.964  1.00  0.00      WT1  O
+ATOM   5584  H1  TIP3W3341      -1.617   2.245 -14.813  1.00  0.00      WT1  H
+ATOM   5585  H2  TIP3W3341      -2.996   1.945 -14.243  1.00  0.00      WT1  H
+ATOM   5586  OH2 TIP3W3342      -8.706   0.006 -14.141  1.00  0.00      WT1  O
+ATOM   5587  H1  TIP3W3342      -9.473   0.402 -13.740  1.00  0.00      WT1  H
+ATOM   5588  H2  TIP3W3342      -9.046  -0.740 -14.741  1.00  0.00      WT1  H
+ATOM   5589  OH2 TIP3W3344       0.610   6.302 -14.770  1.00  0.00      WT1  O
+ATOM   5590  H1  TIP3W3344       0.953   5.432 -15.076  1.00  0.00      WT1  H
+ATOM   5591  H2  TIP3W3344       0.015   6.659 -15.519  1.00  0.00      WT1  H
+ATOM   5592  OH2 TIP3W3345      16.659   7.428  -4.157  1.00  0.00      WT1  O
+ATOM   5593  H1  TIP3W3345      17.399   7.922  -4.693  1.00  0.00      WT1  H
+ATOM   5594  H2  TIP3W3345      17.069   7.184  -3.327  1.00  0.00      WT1  H
+ATOM   5595  OH2 TIP3W3346       8.916   1.149   6.736  1.00  0.00      WT1  O
+ATOM   5596  H1  TIP3W3346       8.133   1.392   7.311  1.00  0.00      WT1  H
+ATOM   5597  H2  TIP3W3346       9.508   1.922   6.779  1.00  0.00      WT1  H
+ATOM   5598  OH2 TIP3W3348       8.800  -2.553  -2.905  1.00  0.00      WT1  O
+ATOM   5599  H1  TIP3W3348       8.655  -3.116  -2.105  1.00  0.00      WT1  H
+ATOM   5600  H2  TIP3W3348       8.379  -1.710  -2.611  1.00  0.00      WT1  H
+ATOM   5601  OH2 TIP3W3351      -3.035  24.117  18.236  1.00  0.00      WT1  O
+ATOM   5602  H1  TIP3W3351      -3.536  24.865  17.975  1.00  0.00      WT1  H
+ATOM   5603  H2  TIP3W3351      -3.614  23.778  18.930  1.00  0.00      WT1  H
+ATOM   5604  OH2 TIP3W3353       1.134   4.791  18.144  1.00  0.00      WT1  O
+ATOM   5605  H1  TIP3W3353       1.216   4.460  17.247  1.00  0.00      WT1  H
+ATOM   5606  H2  TIP3W3353       1.355   4.031  18.741  1.00  0.00      WT1  H
+ATOM   5607  OH2 TIP3W3354       6.133  -9.362  10.997  1.00  0.00      WT1  O
+ATOM   5608  H1  TIP3W3354       6.435  -9.031  11.838  1.00  0.00      WT1  H
+ATOM   5609  H2  TIP3W3354       5.507  -8.598  10.747  1.00  0.00      WT1  H
+ATOM   5610  OH2 TIP3W3355       4.998   5.866  10.134  1.00  0.00      WT1  O
+ATOM   5611  H1  TIP3W3355       5.596   5.188  10.441  1.00  0.00      WT1  H
+ATOM   5612  H2  TIP3W3355       4.956   6.532  10.896  1.00  0.00      WT1  H
+ATOM   5613  OH2 TIP3W3360      -8.882   1.814 -21.858  1.00  0.00      WT1  O
+ATOM   5614  H1  TIP3W3360      -9.787   1.492 -21.788  1.00  0.00      WT1  H
+ATOM   5615  H2  TIP3W3360      -9.021   2.638 -22.196  1.00  0.00      WT1  H
+ATOM   5616  OH2 TIP3W3361      14.352  -0.019 -15.983  1.00  0.00      WT1  O
+ATOM   5617  H1  TIP3W3361      13.765  -0.035 -16.702  1.00  0.00      WT1  H
+ATOM   5618  H2  TIP3W3361      13.794  -0.448 -15.248  1.00  0.00      WT1  H
+ATOM   5619  OH2 TIP3W3362      13.006   6.989  -8.944  1.00  0.00      WT1  O
+ATOM   5620  H1  TIP3W3362      13.135   6.324  -8.260  1.00  0.00      WT1  H
+ATOM   5621  H2  TIP3W3362      12.022   7.069  -9.016  1.00  0.00      WT1  H
+ATOM   5622  OH2 TIP3W3363      10.355  14.978 -12.680  1.00  0.00      WT1  O
+ATOM   5623  H1  TIP3W3363       9.381  15.151 -12.618  1.00  0.00      WT1  H
+ATOM   5624  H2  TIP3W3363      10.498  14.502 -11.862  1.00  0.00      WT1  H
+ATOM   5625  OH2 TIP3W3364       1.898   4.005 -10.243  1.00  0.00      WT1  O
+ATOM   5626  H1  TIP3W3364       1.899   4.064 -11.220  1.00  0.00      WT1  H
+ATOM   5627  H2  TIP3W3364       1.572   3.124 -10.126  1.00  0.00      WT1  H
+ATOM   5628  OH2 TIP3W3366      15.216  11.455  -9.288  1.00  0.00      WT1  O
+ATOM   5629  H1  TIP3W3366      15.959  11.794  -9.771  1.00  0.00      WT1  H
+ATOM   5630  H2  TIP3W3366      15.208  10.481  -9.533  1.00  0.00      WT1  H
+ATOM   5631  OH2 TIP3W3368     -13.385  22.354   4.195  1.00  0.00      WT1  O
+ATOM   5632  H1  TIP3W3368     -12.866  22.789   3.440  1.00  0.00      WT1  H
+ATOM   5633  H2  TIP3W3368     -12.705  21.916   4.842  1.00  0.00      WT1  H
+ATOM   5634  OH2 TIP3W3369       8.449  -3.220  14.913  1.00  0.00      WT1  O
+ATOM   5635  H1  TIP3W3369       9.332  -3.413  14.557  1.00  0.00      WT1  H
+ATOM   5636  H2  TIP3W3369       8.246  -2.447  14.390  1.00  0.00      WT1  H
+ATOM   5637  OH2 TIP3W3370      -8.643  12.975  15.581  1.00  0.00      WT1  O
+ATOM   5638  H1  TIP3W3370      -8.584  13.880  15.226  1.00  0.00      WT1  H
+ATOM   5639  H2  TIP3W3370      -9.231  13.060  16.317  1.00  0.00      WT1  H
+ATOM   5640  OH2 TIP3W3372       2.001  14.139  21.113  1.00  0.00      WT1  O
+ATOM   5641  H1  TIP3W3372       2.666  13.670  20.569  1.00  0.00      WT1  H
+ATOM   5642  H2  TIP3W3372       1.323  13.422  21.043  1.00  0.00      WT1  H
+ATOM   5643  OH2 TIP3W3373      -8.041   6.239  19.075  1.00  0.00      WT1  O
+ATOM   5644  H1  TIP3W3373      -8.708   6.320  19.828  1.00  0.00      WT1  H
+ATOM   5645  H2  TIP3W3373      -7.656   5.338  19.147  1.00  0.00      WT1  H
+ATOM   5646  OH2 TIP3W3375      20.137  12.732  11.963  1.00  0.00      WT1  O
+ATOM   5647  H1  TIP3W3375      19.239  12.988  11.611  1.00  0.00      WT1  H
+ATOM   5648  H2  TIP3W3375      20.513  13.608  12.087  1.00  0.00      WT1  H
+ATOM   5649  OH2 TIP3W3377      -8.454  21.137  12.683  1.00  0.00      WT1  O
+ATOM   5650  H1  TIP3W3377      -8.970  21.963  12.619  1.00  0.00      WT1  H
+ATOM   5651  H2  TIP3W3377      -7.792  21.298  13.363  1.00  0.00      WT1  H
+ATOM   5652  OH2 TIP3W3381      -5.929   6.054 -16.221  1.00  0.00      WT1  O
+ATOM   5653  H1  TIP3W3381      -5.238   5.476 -15.847  1.00  0.00      WT1  H
+ATOM   5654  H2  TIP3W3381      -5.453   6.832 -16.494  1.00  0.00      WT1  H
+ATOM   5655  OH2 TIP3W3382      -6.549  -1.767 -21.766  1.00  0.00      WT1  O
+ATOM   5656  H1  TIP3W3382      -6.329  -2.665 -21.670  1.00  0.00      WT1  H
+ATOM   5657  H2  TIP3W3382      -6.695  -1.545 -20.807  1.00  0.00      WT1  H
+ATOM   5658  OH2 TIP3W3383      -3.226  30.075 -10.840  1.00  0.00      WT1  O
+ATOM   5659  H1  TIP3W3383      -3.276  30.359  -9.883  1.00  0.00      WT1  H
+ATOM   5660  H2  TIP3W3383      -3.687  30.692 -11.361  1.00  0.00      WT1  H
+ATOM   5661  OH2 TIP3W3384       0.690  19.130 -21.419  1.00  0.00      WT1  O
+ATOM   5662  H1  TIP3W3384       0.328  19.993 -21.363  1.00  0.00      WT1  H
+ATOM   5663  H2  TIP3W3384       1.523  19.138 -20.911  1.00  0.00      WT1  H
+ATOM   5664  OH2 TIP3W3386     -10.026   4.507  -4.676  1.00  0.00      WT1  O
+ATOM   5665  H1  TIP3W3386     -10.275   4.434  -3.734  1.00  0.00      WT1  H
+ATOM   5666  H2  TIP3W3386      -9.414   3.809  -4.850  1.00  0.00      WT1  H
+ATOM   5667  OH2 TIP3W3388      -3.514  16.211  -8.566  1.00  0.00      WT1  O
+ATOM   5668  H1  TIP3W3388      -2.588  16.057  -8.840  1.00  0.00      WT1  H
+ATOM   5669  H2  TIP3W3388      -3.862  15.425  -8.134  1.00  0.00      WT1  H
+ATOM   5670  OH2 TIP3W3389     -12.089  21.018  -5.300  1.00  0.00      WT1  O
+ATOM   5671  H1  TIP3W3389     -11.819  20.104  -5.566  1.00  0.00      WT1  H
+ATOM   5672  H2  TIP3W3389     -12.854  21.267  -5.871  1.00  0.00      WT1  H
+ATOM   5673  OH2 TIP3W3391       0.149  17.942  10.760  1.00  0.00      WT1  O
+ATOM   5674  H1  TIP3W3391      -0.676  18.119  11.252  1.00  0.00      WT1  H
+ATOM   5675  H2  TIP3W3391       0.719  17.608  11.498  1.00  0.00      WT1  H
+ATOM   5676  OH2 TIP3W3392      -2.634  12.417  18.089  1.00  0.00      WT1  O
+ATOM   5677  H1  TIP3W3392      -2.165  11.591  17.685  1.00  0.00      WT1  H
+ATOM   5678  H2  TIP3W3392      -3.396  12.620  17.510  1.00  0.00      WT1  H
+ATOM   5679  OH2 TIP3W3393      -8.848  12.229  21.086  1.00  0.00      WT1  O
+ATOM   5680  H1  TIP3W3393      -8.313  12.635  21.807  1.00  0.00      WT1  H
+ATOM   5681  H2  TIP3W3393      -8.920  12.956  20.499  1.00  0.00      WT1  H
+ATOM   5682  OH2 TIP3W3396      -2.670  11.636  20.686  1.00  0.00      WT1  O
+ATOM   5683  H1  TIP3W3396      -2.510  11.793  19.699  1.00  0.00      WT1  H
+ATOM   5684  H2  TIP3W3396      -3.438  12.213  20.799  1.00  0.00      WT1  H
+ATOM   5685  OH2 TIP3W3397      14.630  13.835  14.564  1.00  0.00      WT1  O
+ATOM   5686  H1  TIP3W3397      15.457  13.526  14.208  1.00  0.00      WT1  H
+ATOM   5687  H2  TIP3W3397      14.892  14.265  15.371  1.00  0.00      WT1  H
+ATOM   5688  OH2 TIP3W3401      -6.179   8.267  18.588  1.00  0.00      WT1  O
+ATOM   5689  H1  TIP3W3401      -6.878   7.535  18.445  1.00  0.00      WT1  H
+ATOM   5690  H2  TIP3W3401      -6.670   8.879  19.048  1.00  0.00      WT1  H
+ATOM   5691  OH2 TIP3W3402       6.863   0.109 -21.748  1.00  0.00      WT1  O
+ATOM   5692  H1  TIP3W3402       6.395  -0.461 -21.112  1.00  0.00      WT1  H
+ATOM   5693  H2  TIP3W3402       6.493  -0.120 -22.557  1.00  0.00      WT1  H
+ATOM   5694  OH2 TIP3W3404       1.705  12.492 -20.471  1.00  0.00      WT1  O
+ATOM   5695  H1  TIP3W3404       1.487  12.949 -19.634  1.00  0.00      WT1  H
+ATOM   5696  H2  TIP3W3404       2.353  13.057 -20.878  1.00  0.00      WT1  H
+ATOM   5697  OH2 TIP3W3405      -0.537  24.892 -15.104  1.00  0.00      WT1  O
+ATOM   5698  H1  TIP3W3405      -1.325  25.195 -14.650  1.00  0.00      WT1  H
+ATOM   5699  H2  TIP3W3405      -0.364  25.559 -15.814  1.00  0.00      WT1  H
+ATOM   5700  OH2 TIP3W3406     -13.243   9.349  -4.605  1.00  0.00      WT1  O
+ATOM   5701  H1  TIP3W3406     -12.633   9.725  -3.970  1.00  0.00      WT1  H
+ATOM   5702  H2  TIP3W3406     -12.837   8.432  -4.670  1.00  0.00      WT1  H
+ATOM   5703  OH2 TIP3W3407       9.952   3.908 -16.398  1.00  0.00      WT1  O
+ATOM   5704  H1  TIP3W3407       9.003   3.726 -16.639  1.00  0.00      WT1  H
+ATOM   5705  H2  TIP3W3407      10.159   4.571 -17.137  1.00  0.00      WT1  H
+ATOM   5706  OH2 TIP3W3408       3.271  -3.112 -11.313  1.00  0.00      WT1  O
+ATOM   5707  H1  TIP3W3408       2.982  -2.760 -12.178  1.00  0.00      WT1  H
+ATOM   5708  H2  TIP3W3408       3.517  -4.008 -11.521  1.00  0.00      WT1  H
+ATOM   5709  OH2 TIP3W3409      11.225  12.691 -16.684  1.00  0.00      WT1  O
+ATOM   5710  H1  TIP3W3409      11.241  11.764 -16.424  1.00  0.00      WT1  H
+ATOM   5711  H2  TIP3W3409      12.016  12.784 -17.219  1.00  0.00      WT1  H
+ATOM   5712  OH2 TIP3W3410       1.783  22.661   2.543  1.00  0.00      WT1  O
+ATOM   5713  H1  TIP3W3410       1.223  23.143   1.940  1.00  0.00      WT1  H
+ATOM   5714  H2  TIP3W3410       2.638  23.058   2.259  1.00  0.00      WT1  H
+ATOM   5715  OH2 TIP3W3411      -7.985  17.266  -3.520  1.00  0.00      WT1  O
+ATOM   5716  H1  TIP3W3411      -8.814  17.818  -3.443  1.00  0.00      WT1  H
+ATOM   5717  H2  TIP3W3411      -8.131  16.904  -4.416  1.00  0.00      WT1  H
+ATOM   5718  OH2 TIP3W3412      -9.821  23.516   8.563  1.00  0.00      WT1  O
+ATOM   5719  H1  TIP3W3412      -9.767  23.261   7.593  1.00  0.00      WT1  H
+ATOM   5720  H2  TIP3W3412      -9.875  22.598   9.008  1.00  0.00      WT1  H
+ATOM   5721  OH2 TIP3W3413      -2.585   5.359  21.916  1.00  0.00      WT1  O
+ATOM   5722  H1  TIP3W3413      -3.310   6.063  22.014  1.00  0.00      WT1  H
+ATOM   5723  H2  TIP3W3413      -2.064   5.725  21.172  1.00  0.00      WT1  H
+ATOM   5724  OH2 TIP3W3414      -4.199  22.999  14.695  1.00  0.00      WT1  O
+ATOM   5725  H1  TIP3W3414      -4.178  22.937  13.706  1.00  0.00      WT1  H
+ATOM   5726  H2  TIP3W3414      -4.338  23.920  14.904  1.00  0.00      WT1  H
+ATOM   5727  OH2 TIP3W3415      -4.902   1.318  19.429  1.00  0.00      WT1  O
+ATOM   5728  H1  TIP3W3415      -4.966   1.801  20.233  1.00  0.00      WT1  H
+ATOM   5729  H2  TIP3W3415      -4.269   0.597  19.622  1.00  0.00      WT1  H
+ATOM   5730  OH2 TIP3W3417      -6.532  21.606  14.633  1.00  0.00      WT1  O
+ATOM   5731  H1  TIP3W3417      -5.598  21.914  14.848  1.00  0.00      WT1  H
+ATOM   5732  H2  TIP3W3417      -6.621  20.789  15.089  1.00  0.00      WT1  H
+ATOM   5733  OH2 TIP3W3418       6.721  11.263  22.740  1.00  0.00      WT1  O
+ATOM   5734  H1  TIP3W3418       7.054  10.452  22.304  1.00  0.00      WT1  H
+ATOM   5735  H2  TIP3W3418       7.059  12.032  22.235  1.00  0.00      WT1  H
+ATOM   5736  OH2 TIP3W3424      -1.882  16.605 -17.620  1.00  0.00      WT1  O
+ATOM   5737  H1  TIP3W3424      -1.314  17.245 -17.164  1.00  0.00      WT1  H
+ATOM   5738  H2  TIP3W3424      -2.609  16.527 -16.998  1.00  0.00      WT1  H
+ATOM   5739  OH2 TIP3W3426      -6.844 -30.582 -13.420  1.00  0.00      WT1  O
+ATOM   5740  H1  TIP3W3426      -5.887 -30.853 -13.465  1.00  0.00      WT1  H
+ATOM   5741  H2  TIP3W3426      -7.337 -31.233 -12.823  1.00  0.00      WT1  H
+ATOM   5742  OH2 TIP3W3427      -9.246   8.871  -9.483  1.00  0.00      WT1  O
+ATOM   5743  H1  TIP3W3427      -9.860   8.869 -10.216  1.00  0.00      WT1  H
+ATOM   5744  H2  TIP3W3427      -8.384   9.053  -9.941  1.00  0.00      WT1  H
+ATOM   5745  OH2 TIP3W3428       8.395  12.334 -13.232  1.00  0.00      WT1  O
+ATOM   5746  H1  TIP3W3428       7.461  12.353 -13.421  1.00  0.00      WT1  H
+ATOM   5747  H2  TIP3W3428       8.723  11.579 -13.739  1.00  0.00      WT1  H
+ATOM   5748  OH2 TIP3W3429       9.588   5.902 -18.315  1.00  0.00      WT1  O
+ATOM   5749  H1  TIP3W3429       9.366   6.700 -18.826  1.00  0.00      WT1  H
+ATOM   5750  H2  TIP3W3429       9.440   6.234 -17.397  1.00  0.00      WT1  H
+ATOM   5751  OH2 TIP3W3431      11.042  18.635  -4.239  1.00  0.00      WT1  O
+ATOM   5752  H1  TIP3W3431      11.234  19.574  -4.506  1.00  0.00      WT1  H
+ATOM   5753  H2  TIP3W3431      11.544  18.560  -3.426  1.00  0.00      WT1  H
+ATOM   5754  OH2 TIP3W3432      -5.582  23.819   8.096  1.00  0.00      WT1  O
+ATOM   5755  H1  TIP3W3432      -6.150  24.535   7.731  1.00  0.00      WT1  H
+ATOM   5756  H2  TIP3W3432      -6.134  23.065   8.128  1.00  0.00      WT1  H
+ATOM   5757  OH2 TIP3W3433     -10.246  23.307  15.101  1.00  0.00      WT1  O
+ATOM   5758  H1  TIP3W3433     -10.570  23.608  15.988  1.00  0.00      WT1  H
+ATOM   5759  H2  TIP3W3433      -9.417  23.818  14.930  1.00  0.00      WT1  H
+ATOM   5760  OH2 TIP3W3434       1.050 -30.288  10.056  1.00  0.00      WT1  O
+ATOM   5761  H1  TIP3W3434       1.134 -30.862  10.833  1.00  0.00      WT1  H
+ATOM   5762  H2  TIP3W3434       0.159 -30.004  10.058  1.00  0.00      WT1  H
+ATOM   5763  OH2 TIP3W3435       0.021  31.510   5.808  1.00  0.00      WT1  O
+ATOM   5764  H1  TIP3W3435       0.128  30.578   5.657  1.00  0.00      WT1  H
+ATOM   5765  H2  TIP3W3435       0.832  31.834   6.271  1.00  0.00      WT1  H
+ATOM   5766  OH2 TIP3W3437     -16.430  16.101  13.939  1.00  0.00      WT1  O
+ATOM   5767  H1  TIP3W3437     -15.838  16.864  13.755  1.00  0.00      WT1  H
+ATOM   5768  H2  TIP3W3437     -16.137  15.421  13.280  1.00  0.00      WT1  H
+ATOM   5769  OH2 TIP3W3439     -10.654  18.067  21.423  1.00  0.00      WT1  O
+ATOM   5770  H1  TIP3W3439     -11.289  17.329  21.245  1.00  0.00      WT1  H
+ATOM   5771  H2  TIP3W3439     -11.247  18.841  21.299  1.00  0.00      WT1  H
+ATOM   5772  OH2 TIP3W3442      -6.016 -19.284 -21.238  1.00  0.00      WT1  O
+ATOM   5773  H1  TIP3W3442      -5.106 -19.386 -21.646  1.00  0.00      WT1  H
+ATOM   5774  H2  TIP3W3442      -6.304 -18.311 -21.532  1.00  0.00      WT1  H
+ATOM   5775  OH2 TIP3W3444      -9.819  24.697 -18.744  1.00  0.00      WT1  O
+ATOM   5776  H1  TIP3W3444     -10.317  24.074 -18.185  1.00  0.00      WT1  H
+ATOM   5777  H2  TIP3W3444     -10.521  25.060 -19.324  1.00  0.00      WT1  H
+ATOM   5778  OH2 TIP3W3445      12.614  14.027 -22.142  1.00  0.00      WT1  O
+ATOM   5779  H1  TIP3W3445      12.235  14.577 -22.817  1.00  0.00      WT1  H
+ATOM   5780  H2  TIP3W3445      11.900  13.979 -21.494  1.00  0.00      WT1  H
+ATOM   5781  OH2 TIP3W3446       2.643  24.201 -21.271  1.00  0.00      WT1  O
+ATOM   5782  H1  TIP3W3446       2.970  23.408 -21.756  1.00  0.00      WT1  H
+ATOM   5783  H2  TIP3W3446       3.277  24.232 -20.470  1.00  0.00      WT1  H
+ATOM   5784  OH2 TIP3W3447     -11.270 -30.134 -15.238  1.00  0.00      WT1  O
+ATOM   5785  H1  TIP3W3447     -11.195 -31.049 -15.043  1.00  0.00      WT1  H
+ATOM   5786  H2  TIP3W3447     -12.163 -29.928 -15.013  1.00  0.00      WT1  H
+ATOM   5787  OH2 TIP3W3448       4.370  14.014   2.180  1.00  0.00      WT1  O
+ATOM   5788  H1  TIP3W3448       4.330  13.119   2.560  1.00  0.00      WT1  H
+ATOM   5789  H2  TIP3W3448       3.617  14.037   1.589  1.00  0.00      WT1  H
+ATOM   5790  OH2 TIP3W3449      -7.835  17.168  -7.198  1.00  0.00      WT1  O
+ATOM   5791  H1  TIP3W3449      -7.285  16.424  -6.970  1.00  0.00      WT1  H
+ATOM   5792  H2  TIP3W3449      -7.305  17.645  -7.931  1.00  0.00      WT1  H
+ATOM   5793  OH2 TIP3W3450       0.708  10.055 -18.078  1.00  0.00      WT1  O
+ATOM   5794  H1  TIP3W3450       0.402   9.949 -17.185  1.00  0.00      WT1  H
+ATOM   5795  H2  TIP3W3450      -0.036   9.740 -18.631  1.00  0.00      WT1  H
+ATOM   5796  OH2 TIP3W3451     -13.633  25.004   1.846  1.00  0.00      WT1  O
+ATOM   5797  H1  TIP3W3451     -13.500  25.262   2.749  1.00  0.00      WT1  H
+ATOM   5798  H2  TIP3W3451     -13.044  24.246   1.772  1.00  0.00      WT1  H
+ATOM   5799  OH2 TIP3W3452      -6.001  22.617  -0.447  1.00  0.00      WT1  O
+ATOM   5800  H1  TIP3W3452      -6.255  23.298   0.173  1.00  0.00      WT1  H
+ATOM   5801  H2  TIP3W3452      -6.550  22.963  -1.195  1.00  0.00      WT1  H
+ATOM   5802  OH2 TIP3W3453       7.808  14.749   6.540  1.00  0.00      WT1  O
+ATOM   5803  H1  TIP3W3453       8.087  14.203   5.776  1.00  0.00      WT1  H
+ATOM   5804  H2  TIP3W3453       8.360  14.428   7.281  1.00  0.00      WT1  H
+ATOM   5805  OH2 TIP3W3454       7.452  18.431  13.360  1.00  0.00      WT1  O
+ATOM   5806  H1  TIP3W3454       6.795  18.118  13.982  1.00  0.00      WT1  H
+ATOM   5807  H2  TIP3W3454       6.914  18.688  12.575  1.00  0.00      WT1  H
+ATOM   5808  OH2 TIP3W3455      -1.070  15.117  10.137  1.00  0.00      WT1  O
+ATOM   5809  H1  TIP3W3455      -0.440  14.388  10.025  1.00  0.00      WT1  H
+ATOM   5810  H2  TIP3W3455      -0.437  15.849  10.213  1.00  0.00      WT1  H
+ATOM   5811  OH2 TIP3W3456      -2.569  18.006   4.737  1.00  0.00      WT1  O
+ATOM   5812  H1  TIP3W3456      -2.297  18.085   3.807  1.00  0.00      WT1  H
+ATOM   5813  H2  TIP3W3456      -3.095  17.173   4.784  1.00  0.00      WT1  H
+ATOM   5814  OH2 TIP3W3460       7.046  28.696   9.950  1.00  0.00      WT1  O
+ATOM   5815  H1  TIP3W3460       6.400  29.451  10.111  1.00  0.00      WT1  H
+ATOM   5816  H2  TIP3W3460       6.367  28.044   9.846  1.00  0.00      WT1  H
+ATOM   5817  OH2 TIP3W3461      -6.365  17.522  18.127  1.00  0.00      WT1  O
+ATOM   5818  H1  TIP3W3461      -7.110  18.077  18.588  1.00  0.00      WT1  H
+ATOM   5819  H2  TIP3W3461      -6.483  16.664  18.553  1.00  0.00      WT1  H
+ATOM   5820  OH2 TIP3W3462      -1.179  13.782  12.454  1.00  0.00      WT1  O
+ATOM   5821  H1  TIP3W3462      -1.163  12.878  12.886  1.00  0.00      WT1  H
+ATOM   5822  H2  TIP3W3462      -1.534  13.678  11.547  1.00  0.00      WT1  H
+ATOM   5823  OH2 TIP3W3465       5.276  22.177 -19.515  1.00  0.00      WT1  O
+ATOM   5824  H1  TIP3W3465       6.056  22.612 -19.123  1.00  0.00      WT1  H
+ATOM   5825  H2  TIP3W3465       5.586  21.272 -19.711  1.00  0.00      WT1  H
+ATOM   5826  OH2 TIP3W3466       3.197  17.950 -17.650  1.00  0.00      WT1  O
+ATOM   5827  H1  TIP3W3466       3.326  17.523 -18.536  1.00  0.00      WT1  H
+ATOM   5828  H2  TIP3W3466       2.244  17.762 -17.476  1.00  0.00      WT1  H
+ATOM   5829  OH2 TIP3W3467      -6.721  14.395 -14.011  1.00  0.00      WT1  O
+ATOM   5830  H1  TIP3W3467      -6.921  13.763 -13.333  1.00  0.00      WT1  H
+ATOM   5831  H2  TIP3W3467      -6.314  15.051 -13.461  1.00  0.00      WT1  H
+ATOM   5832  OH2 TIP3W3469      -0.840  21.639   0.471  1.00  0.00      WT1  O
+ATOM   5833  H1  TIP3W3469      -1.786  21.728   0.106  1.00  0.00      WT1  H
+ATOM   5834  H2  TIP3W3469      -0.309  21.298  -0.244  1.00  0.00      WT1  H
+ATOM   5835  OH2 TIP3W3470       6.775  13.434 -10.786  1.00  0.00      WT1  O
+ATOM   5836  H1  TIP3W3470       7.481  13.666 -11.406  1.00  0.00      WT1  H
+ATOM   5837  H2  TIP3W3470       7.021  12.592 -10.473  1.00  0.00      WT1  H
+ATOM   5838  OH2 TIP3W3471       7.621  21.418  -7.087  1.00  0.00      WT1  O
+ATOM   5839  H1  TIP3W3471       8.284  21.922  -6.539  1.00  0.00      WT1  H
+ATOM   5840  H2  TIP3W3471       8.157  20.764  -7.527  1.00  0.00      WT1  H
+ATOM   5841  OH2 TIP3W3472       5.162  26.129  -3.097  1.00  0.00      WT1  O
+ATOM   5842  H1  TIP3W3472       5.952  26.611  -2.861  1.00  0.00      WT1  H
+ATOM   5843  H2  TIP3W3472       4.468  26.836  -3.019  1.00  0.00      WT1  H
+ATOM   5844  OH2 TIP3W3473     -14.413   9.372  -7.376  1.00  0.00      WT1  O
+ATOM   5845  H1  TIP3W3473     -13.926   9.561  -6.550  1.00  0.00      WT1  H
+ATOM   5846  H2  TIP3W3473     -14.995  10.049  -7.376  1.00  0.00      WT1  H
+ATOM   5847  OH2 TIP3W3474       5.076 -31.001   8.162  1.00  0.00      WT1  O
+ATOM   5848  H1  TIP3W3474       5.570 -30.856   7.311  1.00  0.00      WT1  H
+ATOM   5849  H2  TIP3W3474       5.813 -30.875   8.826  1.00  0.00      WT1  H
+ATOM   5850  OH2 TIP3W3475       8.574  26.308   7.196  1.00  0.00      WT1  O
+ATOM   5851  H1  TIP3W3475       8.572  25.510   6.608  1.00  0.00      WT1  H
+ATOM   5852  H2  TIP3W3475       8.561  25.907   8.073  1.00  0.00      WT1  H
+ATOM   5853  OH2 TIP3W3476       8.351 -31.868   0.064  1.00  0.00      WT1  O
+ATOM   5854  H1  TIP3W3476       8.975 -31.327  -0.354  1.00  0.00      WT1  H
+ATOM   5855  H2  TIP3W3476       8.160 -31.418   0.913  1.00  0.00      WT1  H
+ATOM   5856  OH2 TIP3W3478      -3.945  21.461  17.619  1.00  0.00      WT1  O
+ATOM   5857  H1  TIP3W3478      -3.539  22.315  17.698  1.00  0.00      WT1  H
+ATOM   5858  H2  TIP3W3478      -3.542  21.004  16.845  1.00  0.00      WT1  H
+ATOM   5859  OH2 TIP3W3479       6.401  19.548  16.192  1.00  0.00      WT1  O
+ATOM   5860  H1  TIP3W3479       7.078  20.307  16.061  1.00  0.00      WT1  H
+ATOM   5861  H2  TIP3W3479       5.542  19.979  16.481  1.00  0.00      WT1  H
+ATOM   5862  OH2 TIP3W3484       4.343 -29.465 -11.643  1.00  0.00      WT1  O
+ATOM   5863  H1  TIP3W3484       4.884 -30.076 -12.149  1.00  0.00      WT1  H
+ATOM   5864  H2  TIP3W3484       3.664 -30.039 -11.242  1.00  0.00      WT1  H
+ATOM   5865  OH2 TIP3W3486      -1.114  23.929 -19.250  1.00  0.00      WT1  O
+ATOM   5866  H1  TIP3W3486      -1.010  24.617 -18.646  1.00  0.00      WT1  H
+ATOM   5867  H2  TIP3W3486      -1.202  24.497 -20.062  1.00  0.00      WT1  H
+ATOM   5868  OH2 TIP3W3488       4.483  23.180 -15.951  1.00  0.00      WT1  O
+ATOM   5869  H1  TIP3W3488       3.554  23.229 -15.711  1.00  0.00      WT1  H
+ATOM   5870  H2  TIP3W3488       4.469  22.640 -16.759  1.00  0.00      WT1  H
+ATOM   5871  OH2 TIP3W3489       7.994  17.929  -6.681  1.00  0.00      WT1  O
+ATOM   5872  H1  TIP3W3489       7.421  18.539  -7.044  1.00  0.00      WT1  H
+ATOM   5873  H2  TIP3W3489       8.837  18.211  -7.015  1.00  0.00      WT1  H
+ATOM   5874  OH2 TIP3W3490       0.652  29.287 -18.939  1.00  0.00      WT1  O
+ATOM   5875  H1  TIP3W3490       1.422  29.462 -19.530  1.00  0.00      WT1  H
+ATOM   5876  H2  TIP3W3490       1.070  29.073 -18.060  1.00  0.00      WT1  H
+ATOM   5877  OH2 TIP3W3491     -14.264  29.599  -0.935  1.00  0.00      WT1  O
+ATOM   5878  H1  TIP3W3491     -14.519  29.016  -0.279  1.00  0.00      WT1  H
+ATOM   5879  H2  TIP3W3491     -14.978  29.428  -1.524  1.00  0.00      WT1  H
+ATOM   5880  OH2 TIP3W3492      19.976  25.324 -20.513  1.00  0.00      WT1  O
+ATOM   5881  H1  TIP3W3492      19.101  25.141 -20.082  1.00  0.00      WT1  H
+ATOM   5882  H2  TIP3W3492      20.362  24.495 -20.696  1.00  0.00      WT1  H
+ATOM   5883  OH2 TIP3W3493       1.737  17.364  18.938  1.00  0.00      WT1  O
+ATOM   5884  H1  TIP3W3493       1.127  17.132  18.221  1.00  0.00      WT1  H
+ATOM   5885  H2  TIP3W3493       1.129  17.556  19.717  1.00  0.00      WT1  H
+ATOM   5886  OH2 TIP3W3494      -7.321  23.137  -4.754  1.00  0.00      WT1  O
+ATOM   5887  H1  TIP3W3494      -8.225  22.743  -4.804  1.00  0.00      WT1  H
+ATOM   5888  H2  TIP3W3494      -7.073  23.181  -5.720  1.00  0.00      WT1  H
+ATOM   5889  OH2 TIP3W3495       0.185  20.180  -1.968  1.00  0.00      WT1  O
+ATOM   5890  H1  TIP3W3495       0.745  19.370  -1.869  1.00  0.00      WT1  H
+ATOM   5891  H2  TIP3W3495       0.682  20.648  -2.670  1.00  0.00      WT1  H
+ATOM   5892  OH2 TIP3W3496      -3.951 -26.967  14.290  1.00  0.00      WT1  O
+ATOM   5893  H1  TIP3W3496      -3.285 -26.266  14.183  1.00  0.00      WT1  H
+ATOM   5894  H2  TIP3W3496      -4.652 -26.629  13.752  1.00  0.00      WT1  H
+ATOM   5895  OH2 TIP3W3497      -9.670 -29.369  21.734  1.00  0.00      WT1  O
+ATOM   5896  H1  TIP3W3497     -10.243 -29.197  20.968  1.00  0.00      WT1  H
+ATOM   5897  H2  TIP3W3497     -10.288 -29.887  22.265  1.00  0.00      WT1  H
+ATOM   5898  OH2 TIP3W3498       5.398  24.911  14.482  1.00  0.00      WT1  O
+ATOM   5899  H1  TIP3W3498       5.859  25.157  13.617  1.00  0.00      WT1  H
+ATOM   5900  H2  TIP3W3498       4.941  25.684  14.726  1.00  0.00      WT1  H
+ATOM   5901  OH2 TIP3W3499       7.220  26.571  16.276  1.00  0.00      WT1  O
+ATOM   5902  H1  TIP3W3499       6.794  25.684  16.187  1.00  0.00      WT1  H
+ATOM   5903  H2  TIP3W3499       6.760  26.976  17.074  1.00  0.00      WT1  H
+ATOM   5904  OH2 TIP3W3500      -5.028  27.590  19.366  1.00  0.00      WT1  O
+ATOM   5905  H1  TIP3W3500      -4.119  27.752  19.123  1.00  0.00      WT1  H
+ATOM   5906  H2  TIP3W3500      -5.186  26.833  18.904  1.00  0.00      WT1  H
+ATOM   5907  OH2 TIP3W3502      -9.054  29.821  15.753  1.00  0.00      WT1  O
+ATOM   5908  H1  TIP3W3502      -8.435  29.778  16.514  1.00  0.00      WT1  H
+ATOM   5909  H2  TIP3W3502      -9.621  30.535  16.051  1.00  0.00      WT1  H
+ATOM   5910  OH2 TIP3W3503       1.205  22.867  15.673  1.00  0.00      WT1  O
+ATOM   5911  H1  TIP3W3503       0.495  23.020  15.118  1.00  0.00      WT1  H
+ATOM   5912  H2  TIP3W3503       1.989  23.039  15.150  1.00  0.00      WT1  H
+ATOM   5913  OH2 TIP3W3504       1.198 -29.397  20.485  1.00  0.00      WT1  O
+ATOM   5914  H1  TIP3W3504       0.369 -29.858  20.514  1.00  0.00      WT1  H
+ATOM   5915  H2  TIP3W3504       1.151 -28.936  19.627  1.00  0.00      WT1  H
+ATOM   5916  OH2 TIP3W3508      -5.061  28.355 -13.927  1.00  0.00      WT1  O
+ATOM   5917  H1  TIP3W3508      -5.904  28.813 -13.910  1.00  0.00      WT1  H
+ATOM   5918  H2  TIP3W3508      -4.832  28.246 -13.044  1.00  0.00      WT1  H
+ATOM   5919  OH2 TIP3W3510       3.035  29.797  -5.853  1.00  0.00      WT1  O
+ATOM   5920  H1  TIP3W3510       3.370  30.518  -5.274  1.00  0.00      WT1  H
+ATOM   5921  H2  TIP3W3510       2.090  29.710  -5.630  1.00  0.00      WT1  H
+ATOM   5922  OH2 TIP3W3511      12.444 -22.360 -22.220  1.00  0.00      WT1  O
+ATOM   5923  H1  TIP3W3511      12.626 -22.289 -21.274  1.00  0.00      WT1  H
+ATOM   5924  H2  TIP3W3511      11.513 -22.617 -22.247  1.00  0.00      WT1  H
+ATOM   5925  OH2 TIP3W3512      15.937  22.370 -15.263  1.00  0.00      WT1  O
+ATOM   5926  H1  TIP3W3512      14.993  22.491 -15.492  1.00  0.00      WT1  H
+ATOM   5927  H2  TIP3W3512      15.884  22.199 -14.315  1.00  0.00      WT1  H
+ATOM   5928  OH2 TIP3W3513       8.534 -19.838  -4.186  1.00  0.00      WT1  O
+ATOM   5929  H1  TIP3W3513       8.469 -19.346  -3.298  1.00  0.00      WT1  H
+ATOM   5930  H2  TIP3W3513       9.260 -19.420  -4.662  1.00  0.00      WT1  H
+ATOM   5931  OH2 TIP3W3515      -6.857  24.661   1.021  1.00  0.00      WT1  O
+ATOM   5932  H1  TIP3W3515      -6.375  24.211   1.765  1.00  0.00      WT1  H
+ATOM   5933  H2  TIP3W3515      -6.814  25.580   1.173  1.00  0.00      WT1  H
+ATOM   5934  OH2 TIP3W3516      -2.357  23.672 -10.005  1.00  0.00      WT1  O
+ATOM   5935  H1  TIP3W3516      -2.282  22.916 -10.575  1.00  0.00      WT1  H
+ATOM   5936  H2  TIP3W3516      -1.661  24.206 -10.294  1.00  0.00      WT1  H
+ATOM   5937  OH2 TIP3W3517      -4.598 -31.816  17.845  1.00  0.00      WT1  O
+ATOM   5938  H1  TIP3W3517      -4.184 -31.480  17.041  1.00  0.00      WT1  H
+ATOM   5939  H2  TIP3W3517      -4.319 -31.180  18.581  1.00  0.00      WT1  H
+ATOM   5940  OH2 TIP3W3519     -13.959  28.089   7.329  1.00  0.00      WT1  O
+ATOM   5941  H1  TIP3W3519     -13.139  28.235   7.923  1.00  0.00      WT1  H
+ATOM   5942  H2  TIP3W3519     -14.395  28.942   7.313  1.00  0.00      WT1  H
+ATOM   5943  OH2 TIP3W3520     -12.774  23.120  11.813  1.00  0.00      WT1  O
+ATOM   5944  H1  TIP3W3520     -13.637  23.261  11.480  1.00  0.00      WT1  H
+ATOM   5945  H2  TIP3W3520     -12.812  22.180  12.184  1.00  0.00      WT1  H
+ATOM   5946  OH2 TIP3W3526      -1.989 -17.775 -22.132  1.00  0.00      WT1  O
+ATOM   5947  H1  TIP3W3526      -1.065 -17.610 -21.780  1.00  0.00      WT1  H
+ATOM   5948  H2  TIP3W3526      -2.439 -18.317 -21.474  1.00  0.00      WT1  H
+ATOM   5949  OH2 TIP3W3527      -4.248 -21.437 -13.075  1.00  0.00      WT1  O
+ATOM   5950  H1  TIP3W3527      -3.498 -21.844 -12.662  1.00  0.00      WT1  H
+ATOM   5951  H2  TIP3W3527      -4.275 -21.816 -13.977  1.00  0.00      WT1  H
+ATOM   5952  OH2 TIP3W3530       2.305  25.691 -16.540  1.00  0.00      WT1  O
+ATOM   5953  H1  TIP3W3530       2.222  24.772 -16.191  1.00  0.00      WT1  H
+ATOM   5954  H2  TIP3W3530       1.384  25.886 -16.919  1.00  0.00      WT1  H
+ATOM   5955  OH2 TIP3W3532       6.166  21.407   1.173  1.00  0.00      WT1  O
+ATOM   5956  H1  TIP3W3532       7.023  21.045   1.017  1.00  0.00      WT1  H
+ATOM   5957  H2  TIP3W3532       6.301  22.376   1.018  1.00  0.00      WT1  H
+ATOM   5958  OH2 TIP3W3533      14.269 -28.957 -19.126  1.00  0.00      WT1  O
+ATOM   5959  H1  TIP3W3533      13.791 -29.534 -19.690  1.00  0.00      WT1  H
+ATOM   5960  H2  TIP3W3533      14.871 -28.559 -19.804  1.00  0.00      WT1  H
+ATOM   5961  OH2 TIP3W3534      -0.922 -20.607 -10.407  1.00  0.00      WT1  O
+ATOM   5962  H1  TIP3W3534      -1.142 -19.883 -10.975  1.00  0.00      WT1  H
+ATOM   5963  H2  TIP3W3534      -0.050 -20.875 -10.722  1.00  0.00      WT1  H
+ATOM   5964  OH2 TIP3W3535      -0.764  22.146  -6.374  1.00  0.00      WT1  O
+ATOM   5965  H1  TIP3W3535      -0.682  23.075  -6.700  1.00  0.00      WT1  H
+ATOM   5966  H2  TIP3W3535      -0.828  22.389  -5.417  1.00  0.00      WT1  H
+ATOM   5967  OH2 TIP3W3536       7.512  31.443 -11.312  1.00  0.00      WT1  O
+ATOM   5968  H1  TIP3W3536       6.691  31.467 -10.804  1.00  0.00      WT1  H
+ATOM   5969  H2  TIP3W3536       7.288  31.157 -12.161  1.00  0.00      WT1  H
+ATOM   5970  OH2 TIP3W3537      -8.758 -22.285  10.737  1.00  0.00      WT1  O
+ATOM   5971  H1  TIP3W3537      -8.926 -21.520  11.254  1.00  0.00      WT1  H
+ATOM   5972  H2  TIP3W3537      -9.141 -22.025   9.910  1.00  0.00      WT1  H
+ATOM   5973  OH2 TIP3W3538      -0.305  25.044  12.457  1.00  0.00      WT1  O
+ATOM   5974  H1  TIP3W3538      -0.690  25.734  11.867  1.00  0.00      WT1  H
+ATOM   5975  H2  TIP3W3538      -0.515  24.183  12.048  1.00  0.00      WT1  H
+ATOM   5976  OH2 TIP3W3539       6.280  26.442  -0.116  1.00  0.00      WT1  O
+ATOM   5977  H1  TIP3W3539       5.306  26.183  -0.409  1.00  0.00      WT1  H
+ATOM   5978  H2  TIP3W3539       6.700  25.571   0.185  1.00  0.00      WT1  H
+ATOM   5979  OH2 TIP3W3540      17.628  30.864   4.792  1.00  0.00      WT1  O
+ATOM   5980  H1  TIP3W3540      17.026  30.089   4.815  1.00  0.00      WT1  H
+ATOM   5981  H2  TIP3W3540      18.273  30.685   5.486  1.00  0.00      WT1  H
+ATOM   5982  OH2 TIP3W3541       2.228  26.233  19.477  1.00  0.00      WT1  O
+ATOM   5983  H1  TIP3W3541       2.111  25.788  20.345  1.00  0.00      WT1  H
+ATOM   5984  H2  TIP3W3541       2.723  27.024  19.611  1.00  0.00      WT1  H
+ATOM   5985  OH2 TIP3W3542      -1.947  30.150  11.299  1.00  0.00      WT1  O
+ATOM   5986  H1  TIP3W3542      -2.487  29.533  10.750  1.00  0.00      WT1  H
+ATOM   5987  H2  TIP3W3542      -2.023  29.643  12.161  1.00  0.00      WT1  H
+ATOM   5988  OH2 TIP3W3545     -12.179 -25.758 -14.306  1.00  0.00      WT1  O
+ATOM   5989  H1  TIP3W3545     -12.776 -25.192 -13.808  1.00  0.00      WT1  H
+ATOM   5990  H2  TIP3W3545     -11.509 -25.990 -13.647  1.00  0.00      WT1  H
+ATOM   5991  OH2 TIP3W3548      -4.769 -19.647 -15.772  1.00  0.00      WT1  O
+ATOM   5992  H1  TIP3W3548      -4.480 -19.747 -14.806  1.00  0.00      WT1  H
+ATOM   5993  H2  TIP3W3548      -5.426 -18.924 -15.747  1.00  0.00      WT1  H
+ATOM   5994  OH2 TIP3W3549     -11.398  25.027  -6.829  1.00  0.00      WT1  O
+ATOM   5995  H1  TIP3W3549     -10.860  25.840  -6.807  1.00  0.00      WT1  H
+ATOM   5996  H2  TIP3W3549     -11.513  24.883  -5.860  1.00  0.00      WT1  H
+ATOM   5997  OH2 TIP3W3550       1.283  23.266 -11.982  1.00  0.00      WT1  O
+ATOM   5998  H1  TIP3W3550       1.793  23.001 -11.230  1.00  0.00      WT1  H
+ATOM   5999  H2  TIP3W3550       0.577  23.859 -11.530  1.00  0.00      WT1  H
+ATOM   6000  OH2 TIP3W3554      -3.248 -22.563 -15.670  1.00  0.00      WT1  O
+ATOM   6001  H1  TIP3W3554      -3.050 -23.196 -16.406  1.00  0.00      WT1  H
+ATOM   6002  H2  TIP3W3554      -2.360 -22.274 -15.365  1.00  0.00      WT1  H
+ATOM   6003  OH2 TIP3W3555       6.029 -27.679  -6.772  1.00  0.00      WT1  O
+ATOM   6004  H1  TIP3W3555       5.639 -28.426  -7.347  1.00  0.00      WT1  H
+ATOM   6005  H2  TIP3W3555       6.870 -27.571  -7.243  1.00  0.00      WT1  H
+ATOM   6006  OH2 TIP3W3556      -1.341 -24.291   0.774  1.00  0.00      WT1  O
+ATOM   6007  H1  TIP3W3556      -1.329 -23.867   1.609  1.00  0.00      WT1  H
+ATOM   6008  H2  TIP3W3556      -2.192 -24.735   0.674  1.00  0.00      WT1  H
+ATOM   6009  OH2 TIP3W3558       6.982 -21.883   8.121  1.00  0.00      WT1  O
+ATOM   6010  H1  TIP3W3558       7.174 -21.640   7.211  1.00  0.00      WT1  H
+ATOM   6011  H2  TIP3W3558       6.462 -22.715   8.076  1.00  0.00      WT1  H
+ATOM   6012  OH2 TIP3W3559      -3.207  31.710  -3.866  1.00  0.00      WT1  O
+ATOM   6013  H1  TIP3W3559      -4.130  32.035  -3.876  1.00  0.00      WT1  H
+ATOM   6014  H2  TIP3W3559      -3.217  30.903  -3.281  1.00  0.00      WT1  H
+ATOM   6015  OH2 TIP3W3560      -0.005 -24.830  17.712  1.00  0.00      WT1  O
+ATOM   6016  H1  TIP3W3560       0.125 -24.772  16.738  1.00  0.00      WT1  H
+ATOM   6017  H2  TIP3W3560       0.279 -25.745  17.894  1.00  0.00      WT1  H
+ATOM   6018  OH2 TIP3W3561       9.783 -27.132   6.953  1.00  0.00      WT1  O
+ATOM   6019  H1  TIP3W3561       9.346 -26.385   6.541  1.00  0.00      WT1  H
+ATOM   6020  H2  TIP3W3561      10.712 -27.030   6.645  1.00  0.00      WT1  H
+ATOM   6021  OH2 TIP3W3562       2.994 -31.577  20.724  1.00  0.00      WT1  O
+ATOM   6022  H1  TIP3W3562       2.319 -30.824  20.718  1.00  0.00      WT1  H
+ATOM   6023  H2  TIP3W3562       2.458 -32.281  21.203  1.00  0.00      WT1  H
+ATOM   6024  OH2 TIP3W3563      11.846 -26.202  12.881  1.00  0.00      WT1  O
+ATOM   6025  H1  TIP3W3563      12.643 -26.379  12.430  1.00  0.00      WT1  H
+ATOM   6026  H2  TIP3W3563      11.948 -25.200  13.130  1.00  0.00      WT1  H
+ATOM   6027  OH2 TIP3W3565       4.981  19.707   7.720  1.00  0.00      WT1  O
+ATOM   6028  H1  TIP3W3565       4.015  19.545   7.971  1.00  0.00      WT1  H
+ATOM   6029  H2  TIP3W3565       5.339  18.898   8.224  1.00  0.00      WT1  H
+ATOM   6030  OH2 TIP3W3569       5.426 -26.841 -13.605  1.00  0.00      WT1  O
+ATOM   6031  H1  TIP3W3569       5.808 -27.719 -13.506  1.00  0.00      WT1  H
+ATOM   6032  H2  TIP3W3569       5.744 -26.559 -14.481  1.00  0.00      WT1  H
+ATOM   6033  OH2 TIP3W3570      -7.408  25.216 -16.362  1.00  0.00      WT1  O
+ATOM   6034  H1  TIP3W3570      -7.613  26.104 -16.756  1.00  0.00      WT1  H
+ATOM   6035  H2  TIP3W3570      -6.849  24.840 -17.046  1.00  0.00      WT1  H
+ATOM   6036  OH2 TIP3W3572      -6.499  27.313 -11.027  1.00  0.00      WT1  O
+ATOM   6037  H1  TIP3W3572      -6.652  26.360 -11.099  1.00  0.00      WT1  H
+ATOM   6038  H2  TIP3W3572      -5.838  27.380 -10.319  1.00  0.00      WT1  H
+ATOM   6039  OH2 TIP3W3573       2.745 -22.527 -18.815  1.00  0.00      WT1  O
+ATOM   6040  H1  TIP3W3573       2.417 -22.995 -19.642  1.00  0.00      WT1  H
+ATOM   6041  H2  TIP3W3573       2.740 -23.268 -18.150  1.00  0.00      WT1  H
+ATOM   6042  OH2 TIP3W3575      -1.894 -13.665 -11.061  1.00  0.00      WT1  O
+ATOM   6043  H1  TIP3W3575      -2.412 -13.826 -10.247  1.00  0.00      WT1  H
+ATOM   6044  H2  TIP3W3575      -1.691 -14.587 -11.339  1.00  0.00      WT1  H
+ATOM   6045  OH2 TIP3W3576       6.238 -22.829  11.083  1.00  0.00      WT1  O
+ATOM   6046  H1  TIP3W3576       6.809 -23.568  10.898  1.00  0.00      WT1  H
+ATOM   6047  H2  TIP3W3576       6.317 -22.299  10.345  1.00  0.00      WT1  H
+ATOM   6048  OH2 TIP3W3578       6.879 -26.462  17.932  1.00  0.00      WT1  O
+ATOM   6049  H1  TIP3W3578       7.836 -26.265  18.113  1.00  0.00      WT1  H
+ATOM   6050  H2  TIP3W3578       6.484 -25.621  18.213  1.00  0.00      WT1  H
+ATOM   6051  OH2 TIP3W3579       9.718 -27.382   9.600  1.00  0.00      WT1  O
+ATOM   6052  H1  TIP3W3579      10.676 -27.305   9.914  1.00  0.00      WT1  H
+ATOM   6053  H2  TIP3W3579       9.855 -27.542   8.625  1.00  0.00      WT1  H
+ATOM   6054  OH2 TIP3W3580       1.325 -15.517  13.398  1.00  0.00      WT1  O
+ATOM   6055  H1  TIP3W3580       1.496 -16.211  12.769  1.00  0.00      WT1  H
+ATOM   6056  H2  TIP3W3580       1.181 -16.092  14.141  1.00  0.00      WT1  H
+ATOM   6057  OH2 TIP3W3581       1.893  30.405  19.446  1.00  0.00      WT1  O
+ATOM   6058  H1  TIP3W3581       1.167  30.498  20.081  1.00  0.00      WT1  H
+ATOM   6059  H2  TIP3W3581       2.010  31.273  18.967  1.00  0.00      WT1  H
+ATOM   6060  OH2 TIP3W3582       9.795 -18.596   9.847  1.00  0.00      WT1  O
+ATOM   6061  H1  TIP3W3582      10.180 -17.739   9.892  1.00  0.00      WT1  H
+ATOM   6062  H2  TIP3W3582       9.627 -18.768  10.771  1.00  0.00      WT1  H
+ATOM   6063  OH2 TIP3W3583      18.390 -22.899  20.427  1.00  0.00      WT1  O
+ATOM   6064  H1  TIP3W3583      17.870 -22.212  19.830  1.00  0.00      WT1  H
+ATOM   6065  H2  TIP3W3583      18.713 -23.589  19.817  1.00  0.00      WT1  H
+ATOM   6066  OH2 TIP3W3586      -1.208 -19.383  15.260  1.00  0.00      WT1  O
+ATOM   6067  H1  TIP3W3586      -2.039 -19.578  14.787  1.00  0.00      WT1  H
+ATOM   6068  H2  TIP3W3586      -0.988 -20.189  15.720  1.00  0.00      WT1  H
+ATOM   6069  OH2 TIP3W3591      -3.980  27.763 -20.699  1.00  0.00      WT1  O
+ATOM   6070  H1  TIP3W3591      -4.815  27.535 -21.074  1.00  0.00      WT1  H
+ATOM   6071  H2  TIP3W3591      -3.546  28.319 -21.362  1.00  0.00      WT1  H
+ATOM   6072  OH2 TIP3W3592      -4.075   4.736 -14.859  1.00  0.00      WT1  O
+ATOM   6073  H1  TIP3W3592      -3.516   3.900 -15.043  1.00  0.00      WT1  H
+ATOM   6074  H2  TIP3W3592      -4.379   4.584 -13.889  1.00  0.00      WT1  H
+ATOM   6075  OH2 TIP3W3593       9.427 -19.588 -21.471  1.00  0.00      WT1  O
+ATOM   6076  H1  TIP3W3593       9.874 -18.887 -20.939  1.00  0.00      WT1  H
+ATOM   6077  H2  TIP3W3593       9.115 -20.230 -20.840  1.00  0.00      WT1  H
+ATOM   6078  OH2 TIP3W3594       3.112  31.636 -15.629  1.00  0.00      WT1  O
+ATOM   6079  H1  TIP3W3594       2.898  31.153 -14.759  1.00  0.00      WT1  H
+ATOM   6080  H2  TIP3W3594       2.982  30.944 -16.268  1.00  0.00      WT1  H
+ATOM   6081  OH2 TIP3W3595       1.413 -18.066 -11.975  1.00  0.00      WT1  O
+ATOM   6082  H1  TIP3W3595       0.692 -17.818 -12.473  1.00  0.00      WT1  H
+ATOM   6083  H2  TIP3W3595       2.003 -17.326 -12.145  1.00  0.00      WT1  H
+ATOM   6084  OH2 TIP3W3596     -15.012 -12.987 -18.477  1.00  0.00      WT1  O
+ATOM   6085  H1  TIP3W3596     -14.882 -13.072 -19.515  1.00  0.00      WT1  H
+ATOM   6086  H2  TIP3W3596     -14.616 -12.152 -18.237  1.00  0.00      WT1  H
+ATOM   6087  OH2 TIP3W3597      -3.012 -11.741 -12.477  1.00  0.00      WT1  O
+ATOM   6088  H1  TIP3W3597      -2.517 -12.505 -12.160  1.00  0.00      WT1  H
+ATOM   6089  H2  TIP3W3597      -3.759 -11.723 -11.866  1.00  0.00      WT1  H
+ATOM   6090  OH2 TIP3W3598      18.083 -18.981  11.746  1.00  0.00      WT1  O
+ATOM   6091  H1  TIP3W3598      18.157 -19.436  12.588  1.00  0.00      WT1  H
+ATOM   6092  H2  TIP3W3598      18.829 -19.357  11.268  1.00  0.00      WT1  H
+ATOM   6093  OH2 TIP3W3599       3.841 -25.666  -3.890  1.00  0.00      WT1  O
+ATOM   6094  H1  TIP3W3599       3.297 -26.242  -3.328  1.00  0.00      WT1  H
+ATOM   6095  H2  TIP3W3599       3.679 -24.809  -3.475  1.00  0.00      WT1  H
+ATOM   6096  OH2 TIP3W3601       3.747 -13.051   7.213  1.00  0.00      WT1  O
+ATOM   6097  H1  TIP3W3601       2.974 -12.596   6.718  1.00  0.00      WT1  H
+ATOM   6098  H2  TIP3W3601       3.734 -12.498   8.058  1.00  0.00      WT1  H
+ATOM   6099  OH2 TIP3W3602       6.743 -19.842  18.485  1.00  0.00      WT1  O
+ATOM   6100  H1  TIP3W3602       6.130 -20.553  18.638  1.00  0.00      WT1  H
+ATOM   6101  H2  TIP3W3602       7.501 -20.199  19.020  1.00  0.00      WT1  H
+ATOM   6102  OH2 TIP3W3603      -1.742 -21.584   4.463  1.00  0.00      WT1  O
+ATOM   6103  H1  TIP3W3603      -2.325 -22.330   4.601  1.00  0.00      WT1  H
+ATOM   6104  H2  TIP3W3603      -2.180 -20.854   4.890  1.00  0.00      WT1  H
+ATOM   6105  OH2 TIP3W3604       8.374 -17.724  14.259  1.00  0.00      WT1  O
+ATOM   6106  H1  TIP3W3604       9.159 -18.012  13.718  1.00  0.00      WT1  H
+ATOM   6107  H2  TIP3W3604       7.671 -17.547  13.587  1.00  0.00      WT1  H
+ATOM   6108  OH2 TIP3W3612       4.626 -26.856 -21.232  1.00  0.00      WT1  O
+ATOM   6109  H1  TIP3W3612       4.216 -27.287 -20.570  1.00  0.00      WT1  H
+ATOM   6110  H2  TIP3W3612       5.237 -26.291 -20.771  1.00  0.00      WT1  H
+ATOM   6111  OH2 TIP3W3614       0.545 -13.422  -9.513  1.00  0.00      WT1  O
+ATOM   6112  H1  TIP3W3614      -0.299 -13.623  -9.989  1.00  0.00      WT1  H
+ATOM   6113  H2  TIP3W3614       1.007 -14.262  -9.542  1.00  0.00      WT1  H
+ATOM   6114  OH2 TIP3W3615       1.641 -15.909  -9.544  1.00  0.00      WT1  O
+ATOM   6115  H1  TIP3W3615       1.474 -16.616  -8.978  1.00  0.00      WT1  H
+ATOM   6116  H2  TIP3W3615       2.232 -16.260 -10.215  1.00  0.00      WT1  H
+ATOM   6117  OH2 TIP3W3616      17.210 -16.293   2.848  1.00  0.00      WT1  O
+ATOM   6118  H1  TIP3W3616      17.944 -16.938   2.638  1.00  0.00      WT1  H
+ATOM   6119  H2  TIP3W3616      17.290 -15.535   2.185  1.00  0.00      WT1  H
+ATOM   6120  OH2 TIP3W3617       6.473  -1.937   2.966  1.00  0.00      WT1  O
+ATOM   6121  H1  TIP3W3617       6.457  -2.298   3.874  1.00  0.00      WT1  H
+ATOM   6122  H2  TIP3W3617       5.640  -2.314   2.598  1.00  0.00      WT1  H
+ATOM   6123  OH2 TIP3W3618     -12.136 -16.965   3.949  1.00  0.00      WT1  O
+ATOM   6124  H1  TIP3W3618     -11.948 -17.164   4.837  1.00  0.00      WT1  H
+ATOM   6125  H2  TIP3W3618     -11.962 -15.998   3.905  1.00  0.00      WT1  H
+ATOM   6126  OH2 TIP3W3619      -4.649 -27.750 -11.991  1.00  0.00      WT1  O
+ATOM   6127  H1  TIP3W3619      -4.668 -28.485 -11.315  1.00  0.00      WT1  H
+ATOM   6128  H2  TIP3W3619      -4.882 -28.234 -12.779  1.00  0.00      WT1  H
+ATOM   6129  OH2 TIP3W3620       0.872 -20.898   5.101  1.00  0.00      WT1  O
+ATOM   6130  H1  TIP3W3620       1.248 -21.531   4.482  1.00  0.00      WT1  H
+ATOM   6131  H2  TIP3W3620      -0.103 -21.088   5.089  1.00  0.00      WT1  H
+ATOM   6132  OH2 TIP3W3621       9.929 -16.201   3.279  1.00  0.00      WT1  O
+ATOM   6133  H1  TIP3W3621      10.236 -16.501   4.098  1.00  0.00      WT1  H
+ATOM   6134  H2  TIP3W3621      10.015 -15.252   3.338  1.00  0.00      WT1  H
+ATOM   6135  OH2 TIP3W3622       9.257 -31.956   7.921  1.00  0.00      WT1  O
+ATOM   6136  H1  TIP3W3622       9.444 -32.241   8.804  1.00  0.00      WT1  H
+ATOM   6137  H2  TIP3W3622      10.153 -31.702   7.573  1.00  0.00      WT1  H
+ATOM   6138  OH2 TIP3W3623       8.943 -26.194  -7.949  1.00  0.00      WT1  O
+ATOM   6139  H1  TIP3W3623       9.400 -27.056  -7.831  1.00  0.00      WT1  H
+ATOM   6140  H2  TIP3W3623       8.582 -26.294  -8.851  1.00  0.00      WT1  H
+ATOM   6141  OH2 TIP3W3625      -2.654  -1.810   7.597  1.00  0.00      WT1  O
+ATOM   6142  H1  TIP3W3625      -2.719  -2.121   8.453  1.00  0.00      WT1  H
+ATOM   6143  H2  TIP3W3625      -3.456  -2.055   7.151  1.00  0.00      WT1  H
+ATOM   6144  OH2 TIP3W3626      -2.435 -22.439   9.097  1.00  0.00      WT1  O
+ATOM   6145  H1  TIP3W3626      -1.695 -23.073   9.290  1.00  0.00      WT1  H
+ATOM   6146  H2  TIP3W3626      -1.962 -21.573   9.074  1.00  0.00      WT1  H
+ATOM   6147  OH2 TIP3W3627      -5.210 -20.507  15.585  1.00  0.00      WT1  O
+ATOM   6148  H1  TIP3W3627      -4.549 -20.596  16.304  1.00  0.00      WT1  H
+ATOM   6149  H2  TIP3W3627      -5.779 -21.251  15.719  1.00  0.00      WT1  H
+ATOM   6150  OH2 TIP3W3628      -0.883 -15.398  10.956  1.00  0.00      WT1  O
+ATOM   6151  H1  TIP3W3628      -0.539 -16.325  10.877  1.00  0.00      WT1  H
+ATOM   6152  H2  TIP3W3628      -0.243 -14.897  10.496  1.00  0.00      WT1  H
+ATOM   6153  OH2 TIP3W3633       4.924  -9.698 -13.787  1.00  0.00      WT1  O
+ATOM   6154  H1  TIP3W3633       5.594 -10.264 -13.404  1.00  0.00      WT1  H
+ATOM   6155  H2  TIP3W3633       5.462  -8.832 -13.862  1.00  0.00      WT1  H
+ATOM   6156  OH2 TIP3W3634       6.248  -2.761  -6.664  1.00  0.00      WT1  O
+ATOM   6157  H1  TIP3W3634       6.359  -3.239  -5.810  1.00  0.00      WT1  H
+ATOM   6158  H2  TIP3W3634       5.283  -2.713  -6.814  1.00  0.00      WT1  H
+ATOM   6159  OH2 TIP3W3636       8.094  -9.396 -19.647  1.00  0.00      WT1  O
+ATOM   6160  H1  TIP3W3636       8.277  -8.740 -18.974  1.00  0.00      WT1  H
+ATOM   6161  H2  TIP3W3636       7.536  -9.958 -19.054  1.00  0.00      WT1  H
+ATOM   6162  OH2 TIP3W3638       7.405  -4.286 -15.962  1.00  0.00      WT1  O
+ATOM   6163  H1  TIP3W3638       6.944  -3.686 -15.355  1.00  0.00      WT1  H
+ATOM   6164  H2  TIP3W3638       8.010  -4.719 -15.324  1.00  0.00      WT1  H
+ATOM   6165  OH2 TIP3W3641      -4.191 -16.941  -8.979  1.00  0.00      WT1  O
+ATOM   6166  H1  TIP3W3641      -3.337 -17.419  -9.128  1.00  0.00      WT1  H
+ATOM   6167  H2  TIP3W3641      -4.543 -17.307  -8.169  1.00  0.00      WT1  H
+ATOM   6168  OH2 TIP3W3642       3.641 -22.278   4.649  1.00  0.00      WT1  O
+ATOM   6169  H1  TIP3W3642       3.450 -21.387   4.467  1.00  0.00      WT1  H
+ATOM   6170  H2  TIP3W3642       4.436 -22.419   4.161  1.00  0.00      WT1  H
+ATOM   6171  OH2 TIP3W3643       3.282 -22.544   7.862  1.00  0.00      WT1  O
+ATOM   6172  H1  TIP3W3643       3.055 -21.904   7.243  1.00  0.00      WT1  H
+ATOM   6173  H2  TIP3W3643       2.849 -22.257   8.721  1.00  0.00      WT1  H
+ATOM   6174  OH2 TIP3W3644       8.470  -2.719  21.673  1.00  0.00      WT1  O
+ATOM   6175  H1  TIP3W3644       7.732  -2.497  22.219  1.00  0.00      WT1  H
+ATOM   6176  H2  TIP3W3644       8.050  -3.291  20.975  1.00  0.00      WT1  H
+ATOM   6177  OH2 TIP3W3645      14.020  -3.397  19.639  1.00  0.00      WT1  O
+ATOM   6178  H1  TIP3W3645      14.936  -3.781  19.622  1.00  0.00      WT1  H
+ATOM   6179  H2  TIP3W3645      13.349  -4.050  19.986  1.00  0.00      WT1  H
+ATOM   6180  OH2 TIP3W3646      19.090 -20.156  16.640  1.00  0.00      WT1  O
+ATOM   6181  H1  TIP3W3646      19.089 -21.104  16.651  1.00  0.00      WT1  H
+ATOM   6182  H2  TIP3W3646      20.024 -19.925  16.598  1.00  0.00      WT1  H
+ATOM   6183  OH2 TIP3W3650     -10.332 -12.731 -20.965  1.00  0.00      WT1  O
+ATOM   6184  H1  TIP3W3650      -9.908 -11.869 -20.836  1.00  0.00      WT1  H
+ATOM   6185  H2  TIP3W3650     -10.471 -12.872 -21.944  1.00  0.00      WT1  H
+ATOM   6186  OH2 TIP3W3651      -5.700  -8.558 -21.632  1.00  0.00      WT1  O
+ATOM   6187  H1  TIP3W3651      -4.860  -8.282 -22.152  1.00  0.00      WT1  H
+ATOM   6188  H2  TIP3W3651      -6.335  -7.899 -21.944  1.00  0.00      WT1  H
+ATOM   6189  OH2 TIP3W3653      -2.165 -23.896  -8.623  1.00  0.00      WT1  O
+ATOM   6190  H1  TIP3W3653      -1.864 -24.157  -7.753  1.00  0.00      WT1  H
+ATOM   6191  H2  TIP3W3653      -2.671 -23.122  -8.434  1.00  0.00      WT1  H
+ATOM   6192  OH2 TIP3W3657      10.974 -17.266  -0.235  1.00  0.00      WT1  O
+ATOM   6193  H1  TIP3W3657      11.018 -16.351   0.015  1.00  0.00      WT1  H
+ATOM   6194  H2  TIP3W3657      11.040 -17.804   0.617  1.00  0.00      WT1  H
+ATOM   6195  OH2 TIP3W3658      10.763 -14.471   0.401  1.00  0.00      WT1  O
+ATOM   6196  H1  TIP3W3658      10.822 -14.027   1.277  1.00  0.00      WT1  H
+ATOM   6197  H2  TIP3W3658      11.467 -14.004  -0.138  1.00  0.00      WT1  H
+ATOM   6198  OH2 TIP3W3659      -5.385   0.235  -8.004  1.00  0.00      WT1  O
+ATOM   6199  H1  TIP3W3659      -4.795   0.934  -8.383  1.00  0.00      WT1  H
+ATOM   6200  H2  TIP3W3659      -4.831  -0.183  -7.307  1.00  0.00      WT1  H
+ATOM   6201  OH2 TIP3W3660      -8.550 -24.677 -16.550  1.00  0.00      WT1  O
+ATOM   6202  H1  TIP3W3660      -8.228 -25.269 -15.848  1.00  0.00      WT1  H
+ATOM   6203  H2  TIP3W3660      -8.700 -23.818 -16.071  1.00  0.00      WT1  H
+ATOM   6204  OH2 TIP3W3661     -14.562  -8.809  -5.759  1.00  0.00      WT1  O
+ATOM   6205  H1  TIP3W3661     -13.684  -8.930  -6.150  1.00  0.00      WT1  H
+ATOM   6206  H2  TIP3W3661     -14.936  -7.989  -6.077  1.00  0.00      WT1  H
+ATOM   6207  OH2 TIP3W3662      -3.680 -21.722  -8.101  1.00  0.00      WT1  O
+ATOM   6208  H1  TIP3W3662      -4.066 -21.212  -8.811  1.00  0.00      WT1  H
+ATOM   6209  H2  TIP3W3662      -4.313 -22.411  -7.922  1.00  0.00      WT1  H
+ATOM   6210  OH2 TIP3W3663      13.402 -13.917  11.843  1.00  0.00      WT1  O
+ATOM   6211  H1  TIP3W3663      12.666 -13.517  12.337  1.00  0.00      WT1  H
+ATOM   6212  H2  TIP3W3663      14.163 -13.718  12.473  1.00  0.00      WT1  H
+ATOM   6213  OH2 TIP3W3664      14.111  -1.088   3.994  1.00  0.00      WT1  O
+ATOM   6214  H1  TIP3W3664      14.882  -0.465   3.774  1.00  0.00      WT1  H
+ATOM   6215  H2  TIP3W3664      13.527  -0.425   4.284  1.00  0.00      WT1  H
+ATOM   6216  OH2 TIP3W3665     -19.084 -13.669   2.821  1.00  0.00      WT1  O
+ATOM   6217  H1  TIP3W3665     -18.544 -12.973   3.220  1.00  0.00      WT1  H
+ATOM   6218  H2  TIP3W3665     -19.371 -13.219   2.027  1.00  0.00      WT1  H
+ATOM   6219  OH2 TIP3W3666      -8.701 -22.143  20.100  1.00  0.00      WT1  O
+ATOM   6220  H1  TIP3W3666      -7.802 -22.537  20.009  1.00  0.00      WT1  H
+ATOM   6221  H2  TIP3W3666      -8.512 -21.227  20.507  1.00  0.00      WT1  H
+ATOM   6222  OH2 TIP3W3667       2.906 -12.581  17.220  1.00  0.00      WT1  O
+ATOM   6223  H1  TIP3W3667       2.636 -12.076  18.094  1.00  0.00      WT1  H
+ATOM   6224  H2  TIP3W3667       2.857 -11.857  16.578  1.00  0.00      WT1  H
+ATOM   6225  OH2 TIP3W3674       7.884 -13.696 -19.429  1.00  0.00      WT1  O
+ATOM   6226  H1  TIP3W3674       8.595 -13.953 -19.983  1.00  0.00      WT1  H
+ATOM   6227  H2  TIP3W3674       7.101 -13.686 -19.960  1.00  0.00      WT1  H
+ATOM   6228  OH2 TIP3W3677      -4.289   1.012 -16.850  1.00  0.00      WT1  O
+ATOM   6229  H1  TIP3W3677      -4.533   1.627 -17.574  1.00  0.00      WT1  H
+ATOM   6230  H2  TIP3W3677      -3.524   1.381 -16.424  1.00  0.00      WT1  H
+ATOM   6231  OH2 TIP3W3678      12.216 -10.300   3.103  1.00  0.00      WT1  O
+ATOM   6232  H1  TIP3W3678      11.399  -9.836   2.921  1.00  0.00      WT1  H
+ATOM   6233  H2  TIP3W3678      12.480 -10.048   4.059  1.00  0.00      WT1  H
+ATOM   6234  OH2 TIP3W3680       7.448 -18.057   2.749  1.00  0.00      WT1  O
+ATOM   6235  H1  TIP3W3680       7.066 -17.121   2.824  1.00  0.00      WT1  H
+ATOM   6236  H2  TIP3W3680       8.324 -17.904   3.020  1.00  0.00      WT1  H
+ATOM   6237  OH2 TIP3W3681       9.507   6.142 -22.354  1.00  0.00      WT1  O
+ATOM   6238  H1  TIP3W3681      10.320   6.551 -22.033  1.00  0.00      WT1  H
+ATOM   6239  H2  TIP3W3681       8.960   6.191 -21.555  1.00  0.00      WT1  H
+ATOM   6240  OH2 TIP3W3682       6.065 -19.811  -0.745  1.00  0.00      WT1  O
+ATOM   6241  H1  TIP3W3682       6.704 -20.193  -0.122  1.00  0.00      WT1  H
+ATOM   6242  H2  TIP3W3682       5.283 -20.297  -0.686  1.00  0.00      WT1  H
+ATOM   6243  OH2 TIP3W3683     -11.408   4.371  15.032  1.00  0.00      WT1  O
+ATOM   6244  H1  TIP3W3683     -11.366   3.435  15.314  1.00  0.00      WT1  H
+ATOM   6245  H2  TIP3W3683     -10.552   4.748  15.361  1.00  0.00      WT1  H
+ATOM   6246  OH2 TIP3W3685      -4.614  -6.392  11.025  1.00  0.00      WT1  O
+ATOM   6247  H1  TIP3W3685      -5.140  -7.158  11.076  1.00  0.00      WT1  H
+ATOM   6248  H2  TIP3W3685      -5.217  -5.605  10.793  1.00  0.00      WT1  H
+ATOM   6249  OH2 TIP3W3686      16.217 -11.959  15.896  1.00  0.00      WT1  O
+ATOM   6250  H1  TIP3W3686      15.297 -11.975  15.909  1.00  0.00      WT1  H
+ATOM   6251  H2  TIP3W3686      16.449 -12.778  16.353  1.00  0.00      WT1  H
+ATOM   6252  OH2 TIP3W3687     -16.680  -0.110  12.698  1.00  0.00      WT1  O
+ATOM   6253  H1  TIP3W3687     -16.697  -0.991  13.164  1.00  0.00      WT1  H
+ATOM   6254  H2  TIP3W3687     -16.882  -0.400  11.789  1.00  0.00      WT1  H
+ATOM   6255  OH2 TIP3W3690       0.675 -14.889  22.273  1.00  0.00      WT1  O
+ATOM   6256  H1  TIP3W3690       1.173 -15.704  22.495  1.00  0.00      WT1  H
+ATOM   6257  H2  TIP3W3690      -0.232 -15.209  22.336  1.00  0.00      WT1  H
+ATOM   6258  OH2 TIP3W3693       6.194  -5.883 -20.638  1.00  0.00      WT1  O
+ATOM   6259  H1  TIP3W3693       6.898  -5.215 -20.675  1.00  0.00      WT1  H
+ATOM   6260  H2  TIP3W3693       6.366  -6.282 -19.776  1.00  0.00      WT1  H
+ATOM   6261  OH2 TIP3W3697      -2.002  -3.324 -13.936  1.00  0.00      WT1  O
+ATOM   6262  H1  TIP3W3697      -2.380  -2.737 -13.190  1.00  0.00      WT1  H
+ATOM   6263  H2  TIP3W3697      -1.091  -3.029 -14.099  1.00  0.00      WT1  H
+ATOM   6264  OH2 TIP3W3698       1.583  -1.229 -16.101  1.00  0.00      WT1  O
+ATOM   6265  H1  TIP3W3698       1.536  -0.445 -16.718  1.00  0.00      WT1  H
+ATOM   6266  H2  TIP3W3698       1.175  -1.879 -16.713  1.00  0.00      WT1  H
+ATOM   6267  OH2 TIP3W3700      11.138  -5.937 -11.821  1.00  0.00      WT1  O
+ATOM   6268  H1  TIP3W3700      11.294  -6.838 -12.170  1.00  0.00      WT1  H
+ATOM   6269  H2  TIP3W3700      10.604  -6.128 -11.026  1.00  0.00      WT1  H
+ATOM   6270  OH2 TIP3W3701      12.987 -11.839 -10.795  1.00  0.00      WT1  O
+ATOM   6271  H1  TIP3W3701      12.909 -12.498 -11.505  1.00  0.00      WT1  H
+ATOM   6272  H2  TIP3W3701      13.950 -11.762 -10.695  1.00  0.00      WT1  H
+ATOM   6273  OH2 TIP3W3702     -13.426   2.680  -6.105  1.00  0.00      WT1  O
+ATOM   6274  H1  TIP3W3702     -13.693   1.896  -6.676  1.00  0.00      WT1  H
+ATOM   6275  H2  TIP3W3702     -14.075   3.381  -6.275  1.00  0.00      WT1  H
+ATOM   6276  OH2 TIP3W3704     -10.565 -14.563   7.827  1.00  0.00      WT1  O
+ATOM   6277  H1  TIP3W3704     -10.194 -13.633   7.816  1.00  0.00      WT1  H
+ATOM   6278  H2  TIP3W3704     -10.905 -14.618   8.724  1.00  0.00      WT1  H
+ATOM   6279  OH2 TIP3W3705      10.895   1.502  -2.958  1.00  0.00      WT1  O
+ATOM   6280  H1  TIP3W3705      10.821   0.967  -2.108  1.00  0.00      WT1  H
+ATOM   6281  H2  TIP3W3705      10.985   0.829  -3.613  1.00  0.00      WT1  H
+ATOM   6282  OH2 TIP3W3706      -5.314   1.520   6.012  1.00  0.00      WT1  O
+ATOM   6283  H1  TIP3W3706      -5.129   1.060   5.137  1.00  0.00      WT1  H
+ATOM   6284  H2  TIP3W3706      -6.230   1.377   6.117  1.00  0.00      WT1  H
+ATOM   6285  OH2 TIP3W3708      -6.326  -5.188  -1.278  1.00  0.00      WT1  O
+ATOM   6286  H1  TIP3W3708      -7.075  -5.754  -1.291  1.00  0.00      WT1  H
+ATOM   6287  H2  TIP3W3708      -6.235  -4.813  -2.202  1.00  0.00      WT1  H
+ATOM   6288  OH2 TIP3W3709      14.397  -1.969  14.675  1.00  0.00      WT1  O
+ATOM   6289  H1  TIP3W3709      14.240  -2.848  14.974  1.00  0.00      WT1  H
+ATOM   6290  H2  TIP3W3709      13.841  -1.423  15.199  1.00  0.00      WT1  H
+ATOM   6291  OH2 TIP3W3710      17.163  -8.976   9.223  1.00  0.00      WT1  O
+ATOM   6292  H1  TIP3W3710      16.546  -9.466   9.769  1.00  0.00      WT1  H
+ATOM   6293  H2  TIP3W3710      16.928  -9.197   8.356  1.00  0.00      WT1  H
+ATOM   6294  OH2 TIP3W3713       0.643   4.745  22.650  1.00  0.00      WT1  O
+ATOM   6295  H1  TIP3W3713       0.062   4.014  23.006  1.00  0.00      WT1  H
+ATOM   6296  H2  TIP3W3713       1.573   4.485  22.877  1.00  0.00      WT1  H
+ATOM   6297  OH2 TIP3W3714       1.873  -0.195  21.542  1.00  0.00      WT1  O
+ATOM   6298  H1  TIP3W3714       1.352  -0.362  20.764  1.00  0.00      WT1  H
+ATOM   6299  H2  TIP3W3714       1.345  -0.697  22.154  1.00  0.00      WT1  H
+ATOM   6300  OH2 TIP3W3716       4.725  -9.534  21.367  1.00  0.00      WT1  O
+ATOM   6301  H1  TIP3W3716       4.521 -10.424  21.654  1.00  0.00      WT1  H
+ATOM   6302  H2  TIP3W3716       4.409  -9.479  20.427  1.00  0.00      WT1  H
+ATOM   6303  OH2 TIP3W3718      -2.942  -7.411 -22.671  1.00  0.00      WT1  O
+ATOM   6304  H1  TIP3W3718      -2.829  -6.872 -21.829  1.00  0.00      WT1  H
+ATOM   6305  H2  TIP3W3718      -2.029  -7.666 -22.905  1.00  0.00      WT1  H
+ATOM   6306  OH2 TIP3W3719       9.480   0.617 -20.641  1.00  0.00      WT1  O
+ATOM   6307  H1  TIP3W3719       9.267   0.760 -19.684  1.00  0.00      WT1  H
+ATOM   6308  H2  TIP3W3719       8.560   0.588 -21.095  1.00  0.00      WT1  H
+ATOM   6309  OH2 TIP3W3720       0.804  -2.901 -10.064  1.00  0.00      WT1  O
+ATOM   6310  H1  TIP3W3720       1.696  -3.081 -10.482  1.00  0.00      WT1  H
+ATOM   6311  H2  TIP3W3720       0.400  -2.197 -10.585  1.00  0.00      WT1  H
+ATOM   6312  OH2 TIP3W3721      17.460 -11.654  -1.678  1.00  0.00      WT1  O
+ATOM   6313  H1  TIP3W3721      17.231 -10.878  -2.212  1.00  0.00      WT1  H
+ATOM   6314  H2  TIP3W3721      17.772 -11.257  -0.861  1.00  0.00      WT1  H
+ATOM   6315  OH2 TIP3W3722       5.701  -2.721 -14.224  1.00  0.00      WT1  O
+ATOM   6316  H1  TIP3W3722       5.462  -2.410 -13.324  1.00  0.00      WT1  H
+ATOM   6317  H2  TIP3W3722       5.010  -3.443 -14.295  1.00  0.00      WT1  H
+ATOM   6318  OH2 TIP3W3723     -11.252  -5.504 -11.890  1.00  0.00      WT1  O
+ATOM   6319  H1  TIP3W3723     -11.819  -4.711 -11.618  1.00  0.00      WT1  H
+ATOM   6320  H2  TIP3W3723     -10.795  -5.611 -11.105  1.00  0.00      WT1  H
+ATOM   6321  OH2 TIP3W3726       6.292  -7.169  18.246  1.00  0.00      WT1  O
+ATOM   6322  H1  TIP3W3726       6.466  -6.563  17.408  1.00  0.00      WT1  H
+ATOM   6323  H2  TIP3W3726       7.172  -7.620  18.331  1.00  0.00      WT1  H
+ATOM   6324  OH2 TIP3W3727      14.842 -11.185  -4.636  1.00  0.00      WT1  O
+ATOM   6325  H1  TIP3W3727      15.402 -10.435  -4.476  1.00  0.00      WT1  H
+ATOM   6326  H2  TIP3W3727      14.146 -11.015  -4.014  1.00  0.00      WT1  H
+ATOM   6327  OH2 TIP3W3728     -14.715  -7.350   0.822  1.00  0.00      WT1  O
+ATOM   6328  H1  TIP3W3728     -15.225  -6.689   0.286  1.00  0.00      WT1  H
+ATOM   6329  H2  TIP3W3728     -14.487  -8.063   0.208  1.00  0.00      WT1  H
+ATOM   6330  OH2 TIP3W3729       5.879 -12.669  16.142  1.00  0.00      WT1  O
+ATOM   6331  H1  TIP3W3729       5.364 -13.291  16.670  1.00  0.00      WT1  H
+ATOM   6332  H2  TIP3W3729       5.662 -12.946  15.238  1.00  0.00      WT1  H
+ATOM   6333  OH2 TIP3W3730      11.848   3.620  15.304  1.00  0.00      WT1  O
+ATOM   6334  H1  TIP3W3730      12.715   3.491  15.653  1.00  0.00      WT1  H
+ATOM   6335  H2  TIP3W3730      11.517   4.304  15.888  1.00  0.00      WT1  H
+ATOM   6336  OH2 TIP3W3731      -2.063  -1.230  12.170  1.00  0.00      WT1  O
+ATOM   6337  H1  TIP3W3731      -2.367  -0.358  12.533  1.00  0.00      WT1  H
+ATOM   6338  H2  TIP3W3731      -1.106  -1.131  12.225  1.00  0.00      WT1  H
+ATOM   6339  OH2 TIP3W3732      11.042  -4.663  18.482  1.00  0.00      WT1  O
+ATOM   6340  H1  TIP3W3732      11.432  -5.018  19.259  1.00  0.00      WT1  H
+ATOM   6341  H2  TIP3W3732      10.530  -3.891  18.729  1.00  0.00      WT1  H
+ATOM   6342  OH2 TIP3W3733      -3.337  -5.040  22.743  1.00  0.00      WT1  O
+ATOM   6343  H1  TIP3W3733      -2.492  -4.804  22.266  1.00  0.00      WT1  H
+ATOM   6344  H2  TIP3W3733      -3.876  -5.340  22.002  1.00  0.00      WT1  H
+ATOM   6345  OH2 TIP3W3736      -7.426 -16.090  14.634  1.00  0.00      WT1  O
+ATOM   6346  H1  TIP3W3736      -6.737 -16.656  15.064  1.00  0.00      WT1  H
+ATOM   6347  H2  TIP3W3736      -6.914 -15.586  14.000  1.00  0.00      WT1  H
+ATOM   6348  OH2 TIP3W3737      -4.736   6.187 -19.893  1.00  0.00      WT1  O
+ATOM   6349  H1  TIP3W3737      -5.243   6.958 -20.227  1.00  0.00      WT1  H
+ATOM   6350  H2  TIP3W3737      -5.387   5.477 -19.991  1.00  0.00      WT1  H
+ATOM   6351  OH2 TIP3W3740       0.737  -2.622 -13.391  1.00  0.00      WT1  O
+ATOM   6352  H1  TIP3W3740       1.565  -2.139 -13.575  1.00  0.00      WT1  H
+ATOM   6353  H2  TIP3W3740       0.715  -3.214 -14.058  1.00  0.00      WT1  H
+ATOM   6354  OH2 TIP3W3746      -4.431   4.518   6.568  1.00  0.00      WT1  O
+ATOM   6355  H1  TIP3W3746      -4.824   4.041   5.875  1.00  0.00      WT1  H
+ATOM   6356  H2  TIP3W3746      -3.879   5.178   6.098  1.00  0.00      WT1  H
+ATOM   6357  OH2 TIP3W3747       8.463   2.192   1.772  1.00  0.00      WT1  O
+ATOM   6358  H1  TIP3W3747       8.025   2.877   2.317  1.00  0.00      WT1  H
+ATOM   6359  H2  TIP3W3747       7.960   2.251   0.905  1.00  0.00      WT1  H
+ATOM   6360  OH2 TIP3W3748      12.401  18.329  12.277  1.00  0.00      WT1  O
+ATOM   6361  H1  TIP3W3748      12.485  18.825  13.083  1.00  0.00      WT1  H
+ATOM   6362  H2  TIP3W3748      12.917  17.547  12.410  1.00  0.00      WT1  H
+ATOM   6363  OH2 TIP3W3749       4.509   1.422   6.594  1.00  0.00      WT1  O
+ATOM   6364  H1  TIP3W3749       3.568   1.615   6.515  1.00  0.00      WT1  H
+ATOM   6365  H2  TIP3W3749       4.546   0.441   6.496  1.00  0.00      WT1  H
+ATOM   6366  OH2 TIP3W3750      -1.946 -15.991  22.459  1.00  0.00      WT1  O
+ATOM   6367  H1  TIP3W3750      -2.375 -15.342  21.919  1.00  0.00      WT1  H
+ATOM   6368  H2  TIP3W3750      -2.162 -16.893  22.058  1.00  0.00      WT1  H
+ATOM   6369  OH2 TIP3W3751      13.602 -14.005  15.832  1.00  0.00      WT1  O
+ATOM   6370  H1  TIP3W3751      14.143 -14.228  16.611  1.00  0.00      WT1  H
+ATOM   6371  H2  TIP3W3751      12.700 -14.090  16.132  1.00  0.00      WT1  H
+ATOM   6372  OH2 TIP3W3752      -6.212   3.096  16.504  1.00  0.00      WT1  O
+ATOM   6373  H1  TIP3W3752      -7.063   2.965  17.005  1.00  0.00      WT1  H
+ATOM   6374  H2  TIP3W3752      -5.899   2.207  16.193  1.00  0.00      WT1  H
+ATOM   6375  OH2 TIP3W3753      -7.474  -2.626  15.058  1.00  0.00      WT1  O
+ATOM   6376  H1  TIP3W3753      -6.694  -2.549  14.395  1.00  0.00      WT1  H
+ATOM   6377  H2  TIP3W3753      -7.027  -2.837  15.948  1.00  0.00      WT1  H
+ATOM   6378  OH2 TIP3W3757      11.388  -9.599 -21.023  1.00  0.00      WT1  O
+ATOM   6379  H1  TIP3W3757      12.303  -9.235 -21.073  1.00  0.00      WT1  H
+ATOM   6380  H2  TIP3W3757      11.227  -9.602 -20.084  1.00  0.00      WT1  H
+ATOM   6381  OH2 TIP3W3758       5.321   7.113 -21.106  1.00  0.00      WT1  O
+ATOM   6382  H1  TIP3W3758       6.106   6.631 -20.707  1.00  0.00      WT1  H
+ATOM   6383  H2  TIP3W3758       5.743   7.902 -21.443  1.00  0.00      WT1  H
+ATOM   6384  OH2 TIP3W3762      10.375   3.670 -20.434  1.00  0.00      WT1  O
+ATOM   6385  H1  TIP3W3762      10.649   3.545 -19.511  1.00  0.00      WT1  H
+ATOM   6386  H2  TIP3W3762       9.405   3.385 -20.462  1.00  0.00      WT1  H
+ATOM   6387  OH2 TIP3W3763       4.913  11.977 -12.347  1.00  0.00      WT1  O
+ATOM   6388  H1  TIP3W3763       4.582  11.515 -11.570  1.00  0.00      WT1  H
+ATOM   6389  H2  TIP3W3763       5.133  12.812 -12.001  1.00  0.00      WT1  H
+ATOM   6390  OH2 TIP3W3764     -10.592   2.647 -16.447  1.00  0.00      WT1  O
+ATOM   6391  H1  TIP3W3764     -10.173   2.602 -17.345  1.00  0.00      WT1  H
+ATOM   6392  H2  TIP3W3764     -10.242   3.506 -16.113  1.00  0.00      WT1  H
+ATOM   6393  OH2 TIP3W3765      10.748  17.075  -7.834  1.00  0.00      WT1  O
+ATOM   6394  H1  TIP3W3765      10.799  17.637  -8.704  1.00  0.00      WT1  H
+ATOM   6395  H2  TIP3W3765      11.547  17.223  -7.377  1.00  0.00      WT1  H
+ATOM   6396  OH2 TIP3W3766       3.735   0.373   9.648  1.00  0.00      WT1  O
+ATOM   6397  H1  TIP3W3766       3.189  -0.069   8.948  1.00  0.00      WT1  H
+ATOM   6398  H2  TIP3W3766       3.800   1.273   9.281  1.00  0.00      WT1  H
+ATOM   6399  OH2 TIP3W3767       2.610   5.506   8.548  1.00  0.00      WT1  O
+ATOM   6400  H1  TIP3W3767       3.470   5.698   8.906  1.00  0.00      WT1  H
+ATOM   6401  H2  TIP3W3767       2.390   4.673   9.071  1.00  0.00      WT1  H
+ATOM   6402  OH2 TIP3W3768      -4.589  17.436   7.666  1.00  0.00      WT1  O
+ATOM   6403  H1  TIP3W3768      -4.242  17.579   8.583  1.00  0.00      WT1  H
+ATOM   6404  H2  TIP3W3768      -4.119  18.183   7.182  1.00  0.00      WT1  H
+ATOM   6405  OH2 TIP3W3769       1.450  14.313  13.267  1.00  0.00      WT1  O
+ATOM   6406  H1  TIP3W3769       1.789  13.439  13.088  1.00  0.00      WT1  H
+ATOM   6407  H2  TIP3W3769       0.482  14.266  13.108  1.00  0.00      WT1  H
+ATOM   6408  OH2 TIP3W3770       7.453   0.458  -1.816  1.00  0.00      WT1  O
+ATOM   6409  H1  TIP3W3770       7.124   0.239  -2.700  1.00  0.00      WT1  H
+ATOM   6410  H2  TIP3W3770       7.083   1.371  -1.670  1.00  0.00      WT1  H
+ATOM   6411  OH2 TIP3W3771       8.228   2.863  12.202  1.00  0.00      WT1  O
+ATOM   6412  H1  TIP3W3771       8.405   3.391  11.464  1.00  0.00      WT1  H
+ATOM   6413  H2  TIP3W3771       8.756   3.324  12.839  1.00  0.00      WT1  H
+ATOM   6414  OH2 TIP3W3772       8.047   5.091  22.058  1.00  0.00      WT1  O
+ATOM   6415  H1  TIP3W3772       7.449   5.587  21.492  1.00  0.00      WT1  H
+ATOM   6416  H2  TIP3W3772       8.418   4.423  21.439  1.00  0.00      WT1  H
+ATOM   6417  OH2 TIP3W3773      -0.112  12.102  21.233  1.00  0.00      WT1  O
+ATOM   6418  H1  TIP3W3773      -1.114  11.967  21.115  1.00  0.00      WT1  H
+ATOM   6419  H2  TIP3W3773      -0.033  11.820  22.110  1.00  0.00      WT1  H
+ATOM   6420  OH2 TIP3W3776      -2.358   5.556 -21.392  1.00  0.00      WT1  O
+ATOM   6421  H1  TIP3W3776      -3.215   5.912 -21.098  1.00  0.00      WT1  H
+ATOM   6422  H2  TIP3W3776      -2.447   4.600 -21.531  1.00  0.00      WT1  H
+ATOM   6423  OH2 TIP3W3779       4.051   3.680 -22.190  1.00  0.00      WT1  O
+ATOM   6424  H1  TIP3W3779       4.912   3.845 -22.601  1.00  0.00      WT1  H
+ATOM   6425  H2  TIP3W3779       3.431   3.621 -22.939  1.00  0.00      WT1  H
+ATOM   6426  OH2 TIP3W3783       5.243  16.221  -9.934  1.00  0.00      WT1  O
+ATOM   6427  H1  TIP3W3783       6.035  15.801  -9.476  1.00  0.00      WT1  H
+ATOM   6428  H2  TIP3W3783       5.049  15.628 -10.644  1.00  0.00      WT1  H
+ATOM   6429  OH2 TIP3W3784       2.194  28.049  -9.586  1.00  0.00      WT1  O
+ATOM   6430  H1  TIP3W3784       1.657  28.889  -9.761  1.00  0.00      WT1  H
+ATOM   6431  H2  TIP3W3784       2.659  28.259  -8.772  1.00  0.00      WT1  H
+ATOM   6432  OH2 TIP3W3785      -0.560   8.917 -21.690  1.00  0.00      WT1  O
+ATOM   6433  H1  TIP3W3785      -0.897   9.466 -20.984  1.00  0.00      WT1  H
+ATOM   6434  H2  TIP3W3785       0.060   9.601 -22.138  1.00  0.00      WT1  H
+ATOM   6435  OH2 TIP3W3786      16.006   6.412  -8.070  1.00  0.00      WT1  O
+ATOM   6436  H1  TIP3W3786      15.499   6.075  -7.296  1.00  0.00      WT1  H
+ATOM   6437  H2  TIP3W3786      16.872   6.109  -7.713  1.00  0.00      WT1  H
+ATOM   6438  OH2 TIP3W3788      -6.933  -0.849   7.731  1.00  0.00      WT1  O
+ATOM   6439  H1  TIP3W3788      -6.638  -0.654   8.679  1.00  0.00      WT1  H
+ATOM   6440  H2  TIP3W3788      -7.699  -0.328   7.643  1.00  0.00      WT1  H
+ATOM   6441  OH2 TIP3W3789       5.923   3.237  10.491  1.00  0.00      WT1  O
+ATOM   6442  H1  TIP3W3789       6.639   2.691  10.791  1.00  0.00      WT1  H
+ATOM   6443  H2  TIP3W3789       5.324   3.461  11.306  1.00  0.00      WT1  H
+ATOM   6444  OH2 TIP3W3791       9.015  11.447  20.255  1.00  0.00      WT1  O
+ATOM   6445  H1  TIP3W3791       8.971  12.423  20.365  1.00  0.00      WT1  H
+ATOM   6446  H2  TIP3W3791       9.808  11.417  19.756  1.00  0.00      WT1  H
+ATOM   6447  OH2 TIP3W3793      11.152   3.157  12.642  1.00  0.00      WT1  O
+ATOM   6448  H1  TIP3W3793      11.289   3.293  13.566  1.00  0.00      WT1  H
+ATOM   6449  H2  TIP3W3793      12.101   2.911  12.268  1.00  0.00      WT1  H
+ATOM   6450  OH2 TIP3W3794       8.811  17.880  16.457  1.00  0.00      WT1  O
+ATOM   6451  H1  TIP3W3794       8.061  18.480  16.489  1.00  0.00      WT1  H
+ATOM   6452  H2  TIP3W3794       8.893  17.630  15.534  1.00  0.00      WT1  H
+ATOM   6453  OH2 TIP3W3796      -1.663   4.660   9.340  1.00  0.00      WT1  O
+ATOM   6454  H1  TIP3W3796      -1.635   4.114   8.557  1.00  0.00      WT1  H
+ATOM   6455  H2  TIP3W3796      -2.043   4.146  10.046  1.00  0.00      WT1  H
+ATOM   6456  OH2 TIP3W3798       3.217   9.825 -21.996  1.00  0.00      WT1  O
+ATOM   6457  H1  TIP3W3798       3.934  10.291 -21.507  1.00  0.00      WT1  H
+ATOM   6458  H2  TIP3W3798       2.464  10.079 -21.464  1.00  0.00      WT1  H
+ATOM   6459  OH2 TIP3W3800      -8.197   7.207 -15.370  1.00  0.00      WT1  O
+ATOM   6460  H1  TIP3W3800      -7.465   6.794 -15.853  1.00  0.00      WT1  H
+ATOM   6461  H2  TIP3W3800      -8.532   7.822 -16.042  1.00  0.00      WT1  H
+ATOM   6462  OH2 TIP3W3801      12.383   4.202 -22.679  1.00  0.00      WT1  O
+ATOM   6463  H1  TIP3W3801      12.236   5.155 -22.504  1.00  0.00      WT1  H
+ATOM   6464  H2  TIP3W3801      11.946   3.774 -21.963  1.00  0.00      WT1  H
+ATOM   6465  OH2 TIP3W3802       7.667  16.393 -12.373  1.00  0.00      WT1  O
+ATOM   6466  H1  TIP3W3802       6.716  16.210 -12.187  1.00  0.00      WT1  H
+ATOM   6467  H2  TIP3W3802       7.960  16.774 -11.523  1.00  0.00      WT1  H
+ATOM   6468  OH2 TIP3W3804      13.579   9.975 -11.671  1.00  0.00      WT1  O
+ATOM   6469  H1  TIP3W3804      14.193  10.599 -12.078  1.00  0.00      WT1  H
+ATOM   6470  H2  TIP3W3804      14.026   9.130 -11.559  1.00  0.00      WT1  H
+ATOM   6471  OH2 TIP3W3805      11.234  13.690 -19.818  1.00  0.00      WT1  O
+ATOM   6472  H1  TIP3W3805      11.883  13.949 -19.232  1.00  0.00      WT1  H
+ATOM   6473  H2  TIP3W3805      10.523  14.296 -19.552  1.00  0.00      WT1  H
+ATOM   6474  OH2 TIP3W3806      17.206  16.482  -7.739  1.00  0.00      WT1  O
+ATOM   6475  H1  TIP3W3806      16.519  16.364  -7.049  1.00  0.00      WT1  H
+ATOM   6476  H2  TIP3W3806      16.853  15.841  -8.362  1.00  0.00      WT1  H
+ATOM   6477  OH2 TIP3W3807       7.545   9.570 -11.101  1.00  0.00      WT1  O
+ATOM   6478  H1  TIP3W3807       8.308  10.013 -10.658  1.00  0.00      WT1  H
+ATOM   6479  H2  TIP3W3807       7.825   9.454 -11.987  1.00  0.00      WT1  H
+ATOM   6480  OH2 TIP3W3808       7.328   8.436  -6.698  1.00  0.00      WT1  O
+ATOM   6481  H1  TIP3W3808       6.464   8.462  -7.163  1.00  0.00      WT1  H
+ATOM   6482  H2  TIP3W3808       7.971   8.954  -7.262  1.00  0.00      WT1  H
+ATOM   6483  OH2 TIP3W3809       5.309  15.119 -12.802  1.00  0.00      WT1  O
+ATOM   6484  H1  TIP3W3809       5.994  14.636 -13.223  1.00  0.00      WT1  H
+ATOM   6485  H2  TIP3W3809       4.607  15.185 -13.523  1.00  0.00      WT1  H
+ATOM   6486  OH2 TIP3W3810       4.527   9.359   8.327  1.00  0.00      WT1  O
+ATOM   6487  H1  TIP3W3810       5.153   9.545   7.613  1.00  0.00      WT1  H
+ATOM   6488  H2  TIP3W3810       4.840   8.468   8.625  1.00  0.00      WT1  H
+ATOM   6489  OH2 TIP3W3811       0.514   9.959  11.737  1.00  0.00      WT1  O
+ATOM   6490  H1  TIP3W3811       0.435   9.028  11.631  1.00  0.00      WT1  H
+ATOM   6491  H2  TIP3W3811       0.183  10.279  10.886  1.00  0.00      WT1  H
+ATOM   6492  OH2 TIP3W3812       8.400  14.265   9.265  1.00  0.00      WT1  O
+ATOM   6493  H1  TIP3W3812       7.916  13.461   8.982  1.00  0.00      WT1  H
+ATOM   6494  H2  TIP3W3812       8.015  14.489  10.159  1.00  0.00      WT1  H
+ATOM   6495  OH2 TIP3W3813      -3.272  15.060   8.136  1.00  0.00      WT1  O
+ATOM   6496  H1  TIP3W3813      -3.826  15.826   8.063  1.00  0.00      WT1  H
+ATOM   6497  H2  TIP3W3813      -2.697  15.267   8.927  1.00  0.00      WT1  H
+ATOM   6498  OH2 TIP3W3814       1.348   3.629  10.547  1.00  0.00      WT1  O
+ATOM   6499  H1  TIP3W3814       0.604   3.123  10.178  1.00  0.00      WT1  H
+ATOM   6500  H2  TIP3W3814       0.946   4.254  11.223  1.00  0.00      WT1  H
+ATOM   6501  OH2 TIP3W3815      -1.828  15.133  14.750  1.00  0.00      WT1  O
+ATOM   6502  H1  TIP3W3815      -1.273  14.425  14.969  1.00  0.00      WT1  H
+ATOM   6503  H2  TIP3W3815      -1.914  15.120  13.744  1.00  0.00      WT1  H
+ATOM   6504  OH2 TIP3W3817      -5.402   3.199  21.242  1.00  0.00      WT1  O
+ATOM   6505  H1  TIP3W3817      -4.883   3.793  20.718  1.00  0.00      WT1  H
+ATOM   6506  H2  TIP3W3817      -5.615   3.785  21.970  1.00  0.00      WT1  H
+ATOM   6507  OH2 TIP3W3821      10.424  -5.735 -15.858  1.00  0.00      WT1  O
+ATOM   6508  H1  TIP3W3821      10.396  -4.769 -15.772  1.00  0.00      WT1  H
+ATOM   6509  H2  TIP3W3821       9.761  -6.033 -15.239  1.00  0.00      WT1  H
+ATOM   6510  OH2 TIP3W3823       9.996  18.164 -19.600  1.00  0.00      WT1  O
+ATOM   6511  H1  TIP3W3823       9.349  17.954 -20.266  1.00  0.00      WT1  H
+ATOM   6512  H2  TIP3W3823       9.733  19.071 -19.303  1.00  0.00      WT1  H
+ATOM   6513  OH2 TIP3W3826      12.648  16.733 -20.057  1.00  0.00      WT1  O
+ATOM   6514  H1  TIP3W3826      12.650  16.784 -19.085  1.00  0.00      WT1  H
+ATOM   6515  H2  TIP3W3826      12.054  17.507 -20.201  1.00  0.00      WT1  H
+ATOM   6516  OH2 TIP3W3827       5.289   9.640 -13.704  1.00  0.00      WT1  O
+ATOM   6517  H1  TIP3W3827       5.533   9.801 -14.649  1.00  0.00      WT1  H
+ATOM   6518  H2  TIP3W3827       5.313  10.561 -13.367  1.00  0.00      WT1  H
+ATOM   6519  OH2 TIP3W3828      11.088  11.806 -12.485  1.00  0.00      WT1  O
+ATOM   6520  H1  TIP3W3828      10.167  12.098 -12.606  1.00  0.00      WT1  H
+ATOM   6521  H2  TIP3W3828      11.120  11.531 -11.527  1.00  0.00      WT1  H
+ATOM   6522  OH2 TIP3W3829       9.645  -1.411  -9.486  1.00  0.00      WT1  O
+ATOM   6523  H1  TIP3W3829       8.745  -1.063  -9.314  1.00  0.00      WT1  H
+ATOM   6524  H2  TIP3W3829       9.465  -2.132 -10.138  1.00  0.00      WT1  H
+ATOM   6525  OH2 TIP3W3830      -1.278   8.205  19.739  1.00  0.00      WT1  O
+ATOM   6526  H1  TIP3W3830      -0.616   7.571  20.042  1.00  0.00      WT1  H
+ATOM   6527  H2  TIP3W3830      -2.023   7.623  19.699  1.00  0.00      WT1  H
+ATOM   6528  OH2 TIP3W3831      13.928   9.031   4.834  1.00  0.00      WT1  O
+ATOM   6529  H1  TIP3W3831      14.669   8.384   4.907  1.00  0.00      WT1  H
+ATOM   6530  H2  TIP3W3831      14.280   9.846   4.475  1.00  0.00      WT1  H
+ATOM   6531  OH2 TIP3W3832     -10.277  13.214  11.360  1.00  0.00      WT1  O
+ATOM   6532  H1  TIP3W3832     -10.947  12.631  10.919  1.00  0.00      WT1  H
+ATOM   6533  H2  TIP3W3832     -10.860  13.835  11.818  1.00  0.00      WT1  H
+ATOM   6534  OH2 TIP3W3833       3.762   5.715   5.929  1.00  0.00      WT1  O
+ATOM   6535  H1  TIP3W3833       4.524   5.042   5.924  1.00  0.00      WT1  H
+ATOM   6536  H2  TIP3W3833       3.391   5.510   6.796  1.00  0.00      WT1  H
+ATOM   6537  OH2 TIP3W3834       0.318  -8.774  10.918  1.00  0.00      WT1  O
+ATOM   6538  H1  TIP3W3834      -0.641  -8.565  10.762  1.00  0.00      WT1  H
+ATOM   6539  H2  TIP3W3834       0.713  -8.658  10.039  1.00  0.00      WT1  H
+ATOM   6540  OH2 TIP3W3835       3.609   9.811  14.752  1.00  0.00      WT1  O
+ATOM   6541  H1  TIP3W3835       3.769   8.873  14.445  1.00  0.00      WT1  H
+ATOM   6542  H2  TIP3W3835       4.540   9.936  15.173  1.00  0.00      WT1  H
+ATOM   6543  OH2 TIP3W3838      17.963  10.312  18.414  1.00  0.00      WT1  O
+ATOM   6544  H1  TIP3W3838      17.232  10.669  18.942  1.00  0.00      WT1  H
+ATOM   6545  H2  TIP3W3838      17.714  10.525  17.510  1.00  0.00      WT1  H
+ATOM   6546  OH2 TIP3W3845      -2.342  13.315 -11.243  1.00  0.00      WT1  O
+ATOM   6547  H1  TIP3W3845      -1.481  13.065 -10.893  1.00  0.00      WT1  H
+ATOM   6548  H2  TIP3W3845      -2.183  14.211 -11.484  1.00  0.00      WT1  H
+ATOM   6549  OH2 TIP3W3846       9.464  20.769 -18.339  1.00  0.00      WT1  O
+ATOM   6550  H1  TIP3W3846       9.097  20.531 -17.487  1.00  0.00      WT1  H
+ATOM   6551  H2  TIP3W3846       8.893  21.487 -18.649  1.00  0.00      WT1  H
+ATOM   6552  OH2 TIP3W3847      -0.527  15.304 -13.921  1.00  0.00      WT1  O
+ATOM   6553  H1  TIP3W3847      -0.778  14.329 -13.920  1.00  0.00      WT1  H
+ATOM   6554  H2  TIP3W3847      -1.388  15.671 -14.159  1.00  0.00      WT1  H
+ATOM   6555  OH2 TIP3W3848      -6.912  17.409 -12.530  1.00  0.00      WT1  O
+ATOM   6556  H1  TIP3W3848      -7.594  17.679 -11.961  1.00  0.00      WT1  H
+ATOM   6557  H2  TIP3W3848      -6.743  18.200 -13.117  1.00  0.00      WT1  H
+ATOM   6558  OH2 TIP3W3849      -6.453  22.192 -14.705  1.00  0.00      WT1  O
+ATOM   6559  H1  TIP3W3849      -6.031  23.030 -14.880  1.00  0.00      WT1  H
+ATOM   6560  H2  TIP3W3849      -7.356  22.279 -15.072  1.00  0.00      WT1  H
+ATOM   6561  OH2 TIP3W3850      11.866   7.459   4.496  1.00  0.00      WT1  O
+ATOM   6562  H1  TIP3W3850      12.346   7.525   3.686  1.00  0.00      WT1  H
+ATOM   6563  H2  TIP3W3850      12.196   8.239   5.011  1.00  0.00      WT1  H
+ATOM   6564  OH2 TIP3W3853      14.651  12.421  -5.246  1.00  0.00      WT1  O
+ATOM   6565  H1  TIP3W3853      14.158  12.674  -4.468  1.00  0.00      WT1  H
+ATOM   6566  H2  TIP3W3853      14.938  11.499  -4.985  1.00  0.00      WT1  H
+ATOM   6567  OH2 TIP3W3854      -7.293  13.745   8.633  1.00  0.00      WT1  O
+ATOM   6568  H1  TIP3W3854      -7.269  13.715   9.563  1.00  0.00      WT1  H
+ATOM   6569  H2  TIP3W3854      -7.538  14.689   8.410  1.00  0.00      WT1  H
+ATOM   6570  OH2 TIP3W3855       3.295  17.072   6.367  1.00  0.00      WT1  O
+ATOM   6571  H1  TIP3W3855       2.520  16.601   6.710  1.00  0.00      WT1  H
+ATOM   6572  H2  TIP3W3855       4.033  16.541   6.717  1.00  0.00      WT1  H
+ATOM   6573  OH2 TIP3W3857      -4.494  23.098  20.199  1.00  0.00      WT1  O
+ATOM   6574  H1  TIP3W3857      -5.188  23.668  20.505  1.00  0.00      WT1  H
+ATOM   6575  H2  TIP3W3857      -5.016  22.447  19.804  1.00  0.00      WT1  H
+ATOM   6576  OH2 TIP3W3859       6.596  13.707  21.195  1.00  0.00      WT1  O
+ATOM   6577  H1  TIP3W3859       5.631  13.652  21.236  1.00  0.00      WT1  H
+ATOM   6578  H2  TIP3W3859       6.803  13.812  20.243  1.00  0.00      WT1  H
+ATOM   6579  OH2 TIP3W3861      -2.123  18.996  19.076  1.00  0.00      WT1  O
+ATOM   6580  H1  TIP3W3861      -2.369  18.259  19.694  1.00  0.00      WT1  H
+ATOM   6581  H2  TIP3W3861      -1.437  19.514  19.611  1.00  0.00      WT1  H
+ATOM   6582  OH2 TIP3W3863      -1.480  21.151 -18.796  1.00  0.00      WT1  O
+ATOM   6583  H1  TIP3W3863      -0.586  20.860 -18.578  1.00  0.00      WT1  H
+ATOM   6584  H2  TIP3W3863      -1.354  22.053 -19.173  1.00  0.00      WT1  H
+ATOM   6585  OH2 TIP3W3865      15.461  22.347 -18.085  1.00  0.00      WT1  O
+ATOM   6586  H1  TIP3W3865      15.336  23.265 -18.258  1.00  0.00      WT1  H
+ATOM   6587  H2  TIP3W3865      15.755  22.442 -17.162  1.00  0.00      WT1  H
+ATOM   6588  OH2 TIP3W3867       7.775  18.558 -10.501  1.00  0.00      WT1  O
+ATOM   6589  H1  TIP3W3867       6.880  18.991 -10.520  1.00  0.00      WT1  H
+ATOM   6590  H2  TIP3W3867       7.804  18.002  -9.682  1.00  0.00      WT1  H
+ATOM   6591  OH2 TIP3W3868      -4.948  28.774 -17.746  1.00  0.00      WT1  O
+ATOM   6592  H1  TIP3W3868      -5.287  29.078 -18.601  1.00  0.00      WT1  H
+ATOM   6593  H2  TIP3W3868      -4.008  28.685 -17.974  1.00  0.00      WT1  H
+ATOM   6594  OH2 TIP3W3869     -15.120  28.395 -12.181  1.00  0.00      WT1  O
+ATOM   6595  H1  TIP3W3869     -14.679  28.645 -12.999  1.00  0.00      WT1  H
+ATOM   6596  H2  TIP3W3869     -14.515  28.888 -11.599  1.00  0.00      WT1  H
+ATOM   6597  OH2 TIP3W3870      -6.953  17.699   5.021  1.00  0.00      WT1  O
+ATOM   6598  H1  TIP3W3870      -7.237  17.047   4.348  1.00  0.00      WT1  H
+ATOM   6599  H2  TIP3W3870      -6.394  18.217   4.494  1.00  0.00      WT1  H
+ATOM   6600  OH2 TIP3W3871     -11.304  18.594   1.897  1.00  0.00      WT1  O
+ATOM   6601  H1  TIP3W3871     -12.183  18.755   2.315  1.00  0.00      WT1  H
+ATOM   6602  H2  TIP3W3871     -11.407  19.175   1.089  1.00  0.00      WT1  H
+ATOM   6603  OH2 TIP3W3872       1.832   1.531   7.467  1.00  0.00      WT1  O
+ATOM   6604  H1  TIP3W3872       1.366   2.439   7.436  1.00  0.00      WT1  H
+ATOM   6605  H2  TIP3W3872       1.130   0.920   7.833  1.00  0.00      WT1  H
+ATOM   6606  OH2 TIP3W3873      10.080  25.204  -7.552  1.00  0.00      WT1  O
+ATOM   6607  H1  TIP3W3873       9.820  26.120  -7.686  1.00  0.00      WT1  H
+ATOM   6608  H2  TIP3W3873      10.866  25.180  -8.129  1.00  0.00      WT1  H
+ATOM   6609  OH2 TIP3W3874       1.215  16.008   7.506  1.00  0.00      WT1  O
+ATOM   6610  H1  TIP3W3874       0.372  16.510   7.547  1.00  0.00      WT1  H
+ATOM   6611  H2  TIP3W3874       1.001  15.082   7.293  1.00  0.00      WT1  H
+ATOM   6612  OH2 TIP3W3875      19.124  14.288 -10.466  1.00  0.00      WT1  O
+ATOM   6613  H1  TIP3W3875      19.975  14.080 -10.897  1.00  0.00      WT1  H
+ATOM   6614  H2  TIP3W3875      18.880  15.127 -10.885  1.00  0.00      WT1  H
+ATOM   6615  OH2 TIP3W3876       5.044  18.253  11.565  1.00  0.00      WT1  O
+ATOM   6616  H1  TIP3W3876       5.242  18.145  10.627  1.00  0.00      WT1  H
+ATOM   6617  H2  TIP3W3876       4.778  17.384  11.857  1.00  0.00      WT1  H
+ATOM   6618  OH2 TIP3W3878       5.753  14.657  18.022  1.00  0.00      WT1  O
+ATOM   6619  H1  TIP3W3878       5.572  15.605  18.007  1.00  0.00      WT1  H
+ATOM   6620  H2  TIP3W3878       6.582  14.568  17.569  1.00  0.00      WT1  H
+ATOM   6621  OH2 TIP3W3879      -2.679  26.334  20.974  1.00  0.00      WT1  O
+ATOM   6622  H1  TIP3W3879      -2.124  26.725  21.697  1.00  0.00      WT1  H
+ATOM   6623  H2  TIP3W3879      -3.284  25.851  21.509  1.00  0.00      WT1  H
+ATOM   6624  OH2 TIP3W3880       2.820  15.592  23.089  1.00  0.00      WT1  O
+ATOM   6625  H1  TIP3W3880       2.356  16.442  23.059  1.00  0.00      WT1  H
+ATOM   6626  H2  TIP3W3880       2.419  15.053  22.357  1.00  0.00      WT1  H
+ATOM   6627  OH2 TIP3W3882      -7.896  16.508 -21.956  1.00  0.00      WT1  O
+ATOM   6628  H1  TIP3W3882      -8.434  17.249 -21.527  1.00  0.00      WT1  H
+ATOM   6629  H2  TIP3W3882      -7.017  16.890 -22.029  1.00  0.00      WT1  H
+ATOM   6630  OH2 TIP3W3886      20.758  14.314 -19.132  1.00  0.00      WT1  O
+ATOM   6631  H1  TIP3W3886      21.325  14.815 -18.568  1.00  0.00      WT1  H
+ATOM   6632  H2  TIP3W3886      21.133  13.419 -19.185  1.00  0.00      WT1  H
+ATOM   6633  OH2 TIP3W3888       6.709  13.663 -15.662  1.00  0.00      WT1  O
+ATOM   6634  H1  TIP3W3888       7.470  14.207 -15.758  1.00  0.00      WT1  H
+ATOM   6635  H2  TIP3W3888       6.877  13.016 -16.350  1.00  0.00      WT1  H
+ATOM   6636  OH2 TIP3W3889      12.291  19.961 -18.452  1.00  0.00      WT1  O
+ATOM   6637  H1  TIP3W3889      11.647  19.547 -17.825  1.00  0.00      WT1  H
+ATOM   6638  H2  TIP3W3889      11.730  20.480 -18.974  1.00  0.00      WT1  H
+ATOM   6639  OH2 TIP3W3890       3.614  26.340  -0.223  1.00  0.00      WT1  O
+ATOM   6640  H1  TIP3W3890       3.348  27.283  -0.127  1.00  0.00      WT1  H
+ATOM   6641  H2  TIP3W3890       3.138  26.031  -0.992  1.00  0.00      WT1  H
+ATOM   6642  OH2 TIP3W3891      15.043  15.678  -1.787  1.00  0.00      WT1  O
+ATOM   6643  H1  TIP3W3891      15.783  15.472  -2.384  1.00  0.00      WT1  H
+ATOM   6644  H2  TIP3W3891      14.449  14.869  -1.697  1.00  0.00      WT1  H
+ATOM   6645  OH2 TIP3W3892       8.660   1.120  -5.673  1.00  0.00      WT1  O
+ATOM   6646  H1  TIP3W3892       9.312   0.494  -5.315  1.00  0.00      WT1  H
+ATOM   6647  H2  TIP3W3892       7.806   0.596  -5.653  1.00  0.00      WT1  H
+ATOM   6648  OH2 TIP3W3893      -1.485  23.283  14.450  1.00  0.00      WT1  O
+ATOM   6649  H1  TIP3W3893      -1.857  24.027  14.015  1.00  0.00      WT1  H
+ATOM   6650  H2  TIP3W3893      -2.306  22.768  14.701  1.00  0.00      WT1  H
+ATOM   6651  OH2 TIP3W3894      18.607  19.593   6.579  1.00  0.00      WT1  O
+ATOM   6652  H1  TIP3W3894      18.298  19.606   5.730  1.00  0.00      WT1  H
+ATOM   6653  H2  TIP3W3894      17.817  19.499   7.110  1.00  0.00      WT1  H
+ATOM   6654  OH2 TIP3W3895      -4.987  31.359  -0.121  1.00  0.00      WT1  O
+ATOM   6655  H1  TIP3W3895      -4.412  30.608  -0.298  1.00  0.00      WT1  H
+ATOM   6656  H2  TIP3W3895      -4.510  31.965   0.465  1.00  0.00      WT1  H
+ATOM   6657  OH2 TIP3W3898     -12.754  18.639  17.440  1.00  0.00      WT1  O
+ATOM   6658  H1  TIP3W3898     -13.451  18.056  17.920  1.00  0.00      WT1  H
+ATOM   6659  H2  TIP3W3898     -12.024  18.058  17.269  1.00  0.00      WT1  H
+ATOM   6660  OH2 TIP3W3899       4.623  16.311   3.934  1.00  0.00      WT1  O
+ATOM   6661  H1  TIP3W3899       4.438  16.021   4.853  1.00  0.00      WT1  H
+ATOM   6662  H2  TIP3W3899       4.455  15.546   3.310  1.00  0.00      WT1  H
+ATOM   6663  OH2 TIP3W3901      10.185  28.879  20.068  1.00  0.00      WT1  O
+ATOM   6664  H1  TIP3W3901      10.121  27.920  20.101  1.00  0.00      WT1  H
+ATOM   6665  H2  TIP3W3901      10.932  28.963  19.455  1.00  0.00      WT1  H
+ATOM   6666  OH2 TIP3W3903     -12.207  16.974  12.297  1.00  0.00      WT1  O
+ATOM   6667  H1  TIP3W3903     -12.824  17.662  12.571  1.00  0.00      WT1  H
+ATOM   6668  H2  TIP3W3903     -12.002  16.537  13.074  1.00  0.00      WT1  H
+ATOM   6669  OH2 TIP3W3907      -0.218  30.850 -16.057  1.00  0.00      WT1  O
+ATOM   6670  H1  TIP3W3907      -0.015  30.200 -15.351  1.00  0.00      WT1  H
+ATOM   6671  H2  TIP3W3907      -1.126  30.584 -16.218  1.00  0.00      WT1  H
+ATOM   6672  OH2 TIP3W3911       8.910  28.907  -2.124  1.00  0.00      WT1  O
+ATOM   6673  H1  TIP3W3911       9.478  28.703  -2.975  1.00  0.00      WT1  H
+ATOM   6674  H2  TIP3W3911       9.535  29.469  -1.616  1.00  0.00      WT1  H
+ATOM   6675  OH2 TIP3W3912       7.963  25.560 -13.179  1.00  0.00      WT1  O
+ATOM   6676  H1  TIP3W3912       7.476  24.982 -13.764  1.00  0.00      WT1  H
+ATOM   6677  H2  TIP3W3912       8.327  26.212 -13.813  1.00  0.00      WT1  H
+ATOM   6678  OH2 TIP3W3913       0.755  24.053   0.207  1.00  0.00      WT1  O
+ATOM   6679  H1  TIP3W3913      -0.128  23.767  -0.063  1.00  0.00      WT1  H
+ATOM   6680  H2  TIP3W3913       1.317  23.520  -0.356  1.00  0.00      WT1  H
+ATOM   6681  OH2 TIP3W3915      11.120  21.190   7.776  1.00  0.00      WT1  O
+ATOM   6682  H1  TIP3W3915      10.208  21.530   7.592  1.00  0.00      WT1  H
+ATOM   6683  H2  TIP3W3915      11.025  20.673   8.628  1.00  0.00      WT1  H
+ATOM   6684  OH2 TIP3W3916      -4.885  31.165   8.343  1.00  0.00      WT1  O
+ATOM   6685  H1  TIP3W3916      -5.306  30.436   7.889  1.00  0.00      WT1  H
+ATOM   6686  H2  TIP3W3916      -5.437  31.935   8.149  1.00  0.00      WT1  H
+ATOM   6687  OH2 TIP3W3917       2.836  17.882  15.441  1.00  0.00      WT1  O
+ATOM   6688  H1  TIP3W3917       2.257  18.635  15.183  1.00  0.00      WT1  H
+ATOM   6689  H2  TIP3W3917       2.119  17.411  15.855  1.00  0.00      WT1  H
+ATOM   6690  OH2 TIP3W3919       0.417 -30.595  17.797  1.00  0.00      WT1  O
+ATOM   6691  H1  TIP3W3919       0.462 -31.161  16.973  1.00  0.00      WT1  H
+ATOM   6692  H2  TIP3W3919       0.842 -29.831  17.482  1.00  0.00      WT1  H
+ATOM   6693  OH2 TIP3W3920       8.347  24.152  15.911  1.00  0.00      WT1  O
+ATOM   6694  H1  TIP3W3920       9.319  23.921  15.956  1.00  0.00      WT1  H
+ATOM   6695  H2  TIP3W3920       8.376  24.867  15.249  1.00  0.00      WT1  H
+ATOM   6696  OH2 TIP3W3922      -2.255  27.468  18.384  1.00  0.00      WT1  O
+ATOM   6697  H1  TIP3W3922      -1.787  28.163  18.809  1.00  0.00      WT1  H
+ATOM   6698  H2  TIP3W3922      -2.364  26.741  19.014  1.00  0.00      WT1  H
+ATOM   6699  OH2 TIP3W3924      -0.150 -19.244  10.513  1.00  0.00      WT1  O
+ATOM   6700  H1  TIP3W3924       0.068 -19.561   9.593  1.00  0.00      WT1  H
+ATOM   6701  H2  TIP3W3924      -1.149 -19.035  10.404  1.00  0.00      WT1  H
+ATOM   6702  OH2 TIP3W3925      -0.019 -31.647  -8.105  1.00  0.00      WT1  O
+ATOM   6703  H1  TIP3W3925       0.737 -31.512  -7.526  1.00  0.00      WT1  H
+ATOM   6704  H2  TIP3W3925      -0.411 -30.705  -8.109  1.00  0.00      WT1  H
+ATOM   6705  OH2 TIP3W3928      -2.911  21.434 -14.603  1.00  0.00      WT1  O
+ATOM   6706  H1  TIP3W3928      -3.415  22.268 -14.591  1.00  0.00      WT1  H
+ATOM   6707  H2  TIP3W3928      -3.132  21.021 -15.469  1.00  0.00      WT1  H
+ATOM   6708  OH2 TIP3W3929      10.865  23.966 -15.033  1.00  0.00      WT1  O
+ATOM   6709  H1  TIP3W3929      11.048  23.844 -14.133  1.00  0.00      WT1  H
+ATOM   6710  H2  TIP3W3929      11.738  23.771 -15.393  1.00  0.00      WT1  H
+ATOM   6711  OH2 TIP3W3930      -2.704  26.261 -14.158  1.00  0.00      WT1  O
+ATOM   6712  H1  TIP3W3930      -3.436  26.844 -14.401  1.00  0.00      WT1  H
+ATOM   6713  H2  TIP3W3930      -2.043  26.860 -13.794  1.00  0.00      WT1  H
+ATOM   6714  OH2 TIP3W3931       8.261 -23.313 -16.245  1.00  0.00      WT1  O
+ATOM   6715  H1  TIP3W3931       7.950 -22.908 -15.409  1.00  0.00      WT1  H
+ATOM   6716  H2  TIP3W3931       9.174 -23.495 -15.925  1.00  0.00      WT1  H
+ATOM   6717  OH2 TIP3W3932       8.249  16.383 -16.104  1.00  0.00      WT1  O
+ATOM   6718  H1  TIP3W3932       9.050  16.002 -15.712  1.00  0.00      WT1  H
+ATOM   6719  H2  TIP3W3932       8.314  17.321 -15.922  1.00  0.00      WT1  H
+ATOM   6720  OH2 TIP3W3933      -2.066 -26.704 -11.769  1.00  0.00      WT1  O
+ATOM   6721  H1  TIP3W3933      -2.836 -27.248 -11.474  1.00  0.00      WT1  H
+ATOM   6722  H2  TIP3W3933      -2.408 -26.198 -12.596  1.00  0.00      WT1  H
+ATOM   6723  OH2 TIP3W3934      -4.736  27.716  -8.920  1.00  0.00      WT1  O
+ATOM   6724  H1  TIP3W3934      -4.861  28.569  -8.633  1.00  0.00      WT1  H
+ATOM   6725  H2  TIP3W3934      -5.070  27.173  -8.151  1.00  0.00      WT1  H
+ATOM   6726  OH2 TIP3W3935      -4.740 -23.367   2.712  1.00  0.00      WT1  O
+ATOM   6727  H1  TIP3W3935      -4.831 -24.162   2.176  1.00  0.00      WT1  H
+ATOM   6728  H2  TIP3W3935      -3.882 -23.047   2.530  1.00  0.00      WT1  H
+ATOM   6729  OH2 TIP3W3936      -0.976  21.137  20.453  1.00  0.00      WT1  O
+ATOM   6730  H1  TIP3W3936      -1.703  21.842  20.350  1.00  0.00      WT1  H
+ATOM   6731  H2  TIP3W3936      -0.386  21.250  19.657  1.00  0.00      WT1  H
+ATOM   6732  OH2 TIP3W3937      10.193  28.513   3.948  1.00  0.00      WT1  O
+ATOM   6733  H1  TIP3W3937      10.648  28.076   3.130  1.00  0.00      WT1  H
+ATOM   6734  H2  TIP3W3937      10.571  28.082   4.757  1.00  0.00      WT1  H
+ATOM   6735  OH2 TIP3W3938       5.493 -22.718  16.035  1.00  0.00      WT1  O
+ATOM   6736  H1  TIP3W3938       4.756 -22.184  15.732  1.00  0.00      WT1  H
+ATOM   6737  H2  TIP3W3938       5.989 -22.805  15.192  1.00  0.00      WT1  H
+ATOM   6738  OH2 TIP3W3939       0.265  22.648  10.533  1.00  0.00      WT1  O
+ATOM   6739  H1  TIP3W3939      -0.038  22.114  11.267  1.00  0.00      WT1  H
+ATOM   6740  H2  TIP3W3939       1.174  22.289  10.466  1.00  0.00      WT1  H
+ATOM   6741  OH2 TIP3W3946      -0.668  29.413  19.327  1.00  0.00      WT1  O
+ATOM   6742  H1  TIP3W3946       0.277  29.307  19.013  1.00  0.00      WT1  H
+ATOM   6743  H2  TIP3W3946      -0.680  28.938  20.180  1.00  0.00      WT1  H
+ATOM   6744  OH2 TIP3W3949       2.386  26.784 -22.249  1.00  0.00      WT1  O
+ATOM   6745  H1  TIP3W3949       2.509  25.998 -21.715  1.00  0.00      WT1  H
+ATOM   6746  H2  TIP3W3949       1.722  26.523 -22.956  1.00  0.00      WT1  H
+ATOM   6747  OH2 TIP3W3951      -1.617 -31.282 -13.369  1.00  0.00      WT1  O
+ATOM   6748  H1  TIP3W3951      -1.072 -30.567 -12.952  1.00  0.00      WT1  H
+ATOM   6749  H2  TIP3W3951      -2.138 -30.774 -14.016  1.00  0.00      WT1  H
+ATOM   6750  OH2 TIP3W3954       1.897  21.786   6.725  1.00  0.00      WT1  O
+ATOM   6751  H1  TIP3W3954       2.210  22.370   5.966  1.00  0.00      WT1  H
+ATOM   6752  H2  TIP3W3954       1.735  20.915   6.296  1.00  0.00      WT1  H
+ATOM   6753  OH2 TIP3W3955      -5.236  17.815 -15.647  1.00  0.00      WT1  O
+ATOM   6754  H1  TIP3W3955      -4.737  17.632 -14.873  1.00  0.00      WT1  H
+ATOM   6755  H2  TIP3W3955      -4.754  18.609 -16.042  1.00  0.00      WT1  H
+ATOM   6756  OH2 TIP3W3957      14.666 -16.642   8.867  1.00  0.00      WT1  O
+ATOM   6757  H1  TIP3W3957      15.200 -17.411   8.589  1.00  0.00      WT1  H
+ATOM   6758  H2  TIP3W3957      15.192 -16.343   9.636  1.00  0.00      WT1  H
+ATOM   6759  OH2 TIP3W3958       0.752  31.238  11.305  1.00  0.00      WT1  O
+ATOM   6760  H1  TIP3W3958       1.420  30.569  11.090  1.00  0.00      WT1  H
+ATOM   6761  H2  TIP3W3958      -0.102  30.734  11.238  1.00  0.00      WT1  H
+ATOM   6762  OH2 TIP3W3959       8.095  28.832  12.721  1.00  0.00      WT1  O
+ATOM   6763  H1  TIP3W3959       7.744  28.704  11.771  1.00  0.00      WT1  H
+ATOM   6764  H2  TIP3W3959       8.860  28.228  12.661  1.00  0.00      WT1  H
+ATOM   6765  OH2 TIP3W3960      -3.166  30.256  19.933  1.00  0.00      WT1  O
+ATOM   6766  H1  TIP3W3960      -2.213  30.286  19.913  1.00  0.00      WT1  H
+ATOM   6767  H2  TIP3W3960      -3.371  29.726  20.674  1.00  0.00      WT1  H
+ATOM   6768  OH2 TIP3W3961       4.163  27.021  16.307  1.00  0.00      WT1  O
+ATOM   6769  H1  TIP3W3961       3.407  27.624  16.058  1.00  0.00      WT1  H
+ATOM   6770  H2  TIP3W3961       3.782  26.232  16.663  1.00  0.00      WT1  H
+ATOM   6771  OH2 TIP3W3971       8.198  23.087 -15.557  1.00  0.00      WT1  O
+ATOM   6772  H1  TIP3W3971       8.037  22.471 -14.766  1.00  0.00      WT1  H
+ATOM   6773  H2  TIP3W3971       9.144  23.257 -15.382  1.00  0.00      WT1  H
+ATOM   6774  OH2 TIP3W3972     -10.488  14.673  -3.912  1.00  0.00      WT1  O
+ATOM   6775  H1  TIP3W3972     -10.913  14.778  -3.039  1.00  0.00      WT1  H
+ATOM   6776  H2  TIP3W3972     -10.163  13.731  -3.998  1.00  0.00      WT1  H
+ATOM   6777  OH2 TIP3W3974       6.052 -27.309  -4.062  1.00  0.00      WT1  O
+ATOM   6778  H1  TIP3W3974       6.017 -27.569  -4.983  1.00  0.00      WT1  H
+ATOM   6779  H2  TIP3W3974       5.268 -26.759  -3.977  1.00  0.00      WT1  H
+ATOM   6780  OH2 TIP3W3975       9.071 -24.994 -13.525  1.00  0.00      WT1  O
+ATOM   6781  H1  TIP3W3975       8.516 -25.508 -14.149  1.00  0.00      WT1  H
+ATOM   6782  H2  TIP3W3975       8.690 -24.097 -13.412  1.00  0.00      WT1  H
+ATOM   6783  OH2 TIP3W3976      -5.069 -20.549 -10.184  1.00  0.00      WT1  O
+ATOM   6784  H1  TIP3W3976      -4.946 -20.634 -11.155  1.00  0.00      WT1  H
+ATOM   6785  H2  TIP3W3976      -5.297 -19.626 -10.064  1.00  0.00      WT1  H
+ATOM   6786  OH2 TIP3W3977     -13.686 -25.097 -11.904  1.00  0.00      WT1  O
+ATOM   6787  H1  TIP3W3977     -13.847 -25.701 -11.116  1.00  0.00      WT1  H
+ATOM   6788  H2  TIP3W3977     -13.031 -24.404 -11.663  1.00  0.00      WT1  H
+ATOM   6789  OH2 TIP3W3978       3.815  31.733  -7.679  1.00  0.00      WT1  O
+ATOM   6790  H1  TIP3W3978       3.214  32.114  -7.071  1.00  0.00      WT1  H
+ATOM   6791  H2  TIP3W3978       4.185  30.913  -7.239  1.00  0.00      WT1  H
+ATOM   6792  OH2 TIP3W3979       8.076  22.552  12.792  1.00  0.00      WT1  O
+ATOM   6793  H1  TIP3W3979       7.599  22.475  13.608  1.00  0.00      WT1  H
+ATOM   6794  H2  TIP3W3979       8.499  21.669  12.757  1.00  0.00      WT1  H
+ATOM   6795  OH2 TIP3W3980      10.962  23.755  16.282  1.00  0.00      WT1  O
+ATOM   6796  H1  TIP3W3980      11.772  24.301  15.912  1.00  0.00      WT1  H
+ATOM   6797  H2  TIP3W3980      11.314  23.296  17.049  1.00  0.00      WT1  H
+ATOM   6798  OH2 TIP3W3981      15.462  22.771   5.243  1.00  0.00      WT1  O
+ATOM   6799  H1  TIP3W3981      15.194  21.940   4.866  1.00  0.00      WT1  H
+ATOM   6800  H2  TIP3W3981      14.625  23.343   5.206  1.00  0.00      WT1  H
+ATOM   6801  OH2 TIP3W3982       3.499 -30.170  13.728  1.00  0.00      WT1  O
+ATOM   6802  H1  TIP3W3982       4.326 -30.112  13.222  1.00  0.00      WT1  H
+ATOM   6803  H2  TIP3W3982       3.222 -31.063  13.453  1.00  0.00      WT1  H
+ATOM   6804  OH2 TIP3W3983       8.316 -29.133  18.207  1.00  0.00      WT1  O
+ATOM   6805  H1  TIP3W3983       8.110 -29.192  19.124  1.00  0.00      WT1  H
+ATOM   6806  H2  TIP3W3983       7.752 -28.379  17.828  1.00  0.00      WT1  H
+ATOM   6807  OH2 TIP3W3986       5.234 -29.934 -22.260  1.00  0.00      WT1  O
+ATOM   6808  H1  TIP3W3986       5.939 -29.238 -22.307  1.00  0.00      WT1  H
+ATOM   6809  H2  TIP3W3986       4.607 -29.408 -21.695  1.00  0.00      WT1  H
+ATOM   6810  OH2 TIP3W3991      -5.376 -29.361  -6.422  1.00  0.00      WT1  O
+ATOM   6811  H1  TIP3W3991      -5.811 -28.784  -7.102  1.00  0.00      WT1  H
+ATOM   6812  H2  TIP3W3991      -4.905 -28.678  -5.939  1.00  0.00      WT1  H
+ATOM   6813  OH2 TIP3W3992       6.228 -25.501 -15.820  1.00  0.00      WT1  O
+ATOM   6814  H1  TIP3W3992       5.999 -24.570 -15.635  1.00  0.00      WT1  H
+ATOM   6815  H2  TIP3W3992       5.342 -25.832 -16.007  1.00  0.00      WT1  H
+ATOM   6816  OH2 TIP3W3993      17.267 -21.045 -12.698  1.00  0.00      WT1  O
+ATOM   6817  H1  TIP3W3993      17.743 -21.169 -11.858  1.00  0.00      WT1  H
+ATOM   6818  H2  TIP3W3993      17.222 -20.056 -12.843  1.00  0.00      WT1  H
+ATOM   6819  OH2 TIP3W3995      -1.850 -15.988  -4.641  1.00  0.00      WT1  O
+ATOM   6820  H1  TIP3W3995      -1.822 -16.078  -5.637  1.00  0.00      WT1  H
+ATOM   6821  H2  TIP3W3995      -0.890 -15.924  -4.407  1.00  0.00      WT1  H
+ATOM   6822  OH2 TIP3W3996      -2.635 -25.974 -18.888  1.00  0.00      WT1  O
+ATOM   6823  H1  TIP3W3996      -2.990 -25.005 -18.735  1.00  0.00      WT1  H
+ATOM   6824  H2  TIP3W3996      -3.032 -26.476 -18.166  1.00  0.00      WT1  H
+ATOM   6825  OH2 TIP3W3997      10.132 -27.059   3.859  1.00  0.00      WT1  O
+ATOM   6826  H1  TIP3W3997      11.017 -27.388   3.727  1.00  0.00      WT1  H
+ATOM   6827  H2  TIP3W3997      10.336 -26.045   3.777  1.00  0.00      WT1  H
+ATOM   6828  OH2 TIP3W3998      12.854 -19.488   5.906  1.00  0.00      WT1  O
+ATOM   6829  H1  TIP3W3998      12.252 -20.150   5.687  1.00  0.00      WT1  H
+ATOM   6830  H2  TIP3W3998      12.406 -19.001   6.691  1.00  0.00      WT1  H
+ATOM   6831  OH2 TIP3W3999       7.275 -29.271  15.205  1.00  0.00      WT1  O
+ATOM   6832  H1  TIP3W3999       7.247 -30.239  15.201  1.00  0.00      WT1  H
+ATOM   6833  H2  TIP3W3999       8.002 -29.093  14.607  1.00  0.00      WT1  H
+ATOM   6834  OH2 TIP3W4000      10.549 -15.969   5.947  1.00  0.00      WT1  O
+ATOM   6835  H1  TIP3W4000      11.033 -16.487   6.557  1.00  0.00      WT1  H
+ATOM   6836  H2  TIP3W4000       9.661 -15.996   6.297  1.00  0.00      WT1  H
+ATOM   6837  OH2 TIP3W4001      12.714 -28.876  22.096  1.00  0.00      WT1  O
+ATOM   6838  H1  TIP3W4001      12.707 -29.141  23.034  1.00  0.00      WT1  H
+ATOM   6839  H2  TIP3W4001      13.518 -29.224  21.839  1.00  0.00      WT1  H
+ATOM   6840  OH2 TIP3W4002      13.942 -26.008  15.596  1.00  0.00      WT1  O
+ATOM   6841  H1  TIP3W4002      13.948 -26.444  14.742  1.00  0.00      WT1  H
+ATOM   6842  H2  TIP3W4002      14.594 -25.275  15.405  1.00  0.00      WT1  H
+ATOM   6843  OH2 TIP3W4004       4.851 -27.934  21.739  1.00  0.00      WT1  O
+ATOM   6844  H1  TIP3W4004       5.715 -27.532  21.913  1.00  0.00      WT1  H
+ATOM   6845  H2  TIP3W4004       4.845 -28.068  20.782  1.00  0.00      WT1  H
+ATOM   6846  OH2 TIP3W4005      14.980 -28.349  16.847  1.00  0.00      WT1  O
+ATOM   6847  H1  TIP3W4005      14.229 -28.868  17.187  1.00  0.00      WT1  H
+ATOM   6848  H2  TIP3W4005      14.672 -27.412  16.754  1.00  0.00      WT1  H
+ATOM   6849  OH2 TIP3W4006       2.302 -27.770  22.769  1.00  0.00      WT1  O
+ATOM   6850  H1  TIP3W4006       3.237 -27.844  22.372  1.00  0.00      WT1  H
+ATOM   6851  H2  TIP3W4006       1.809 -28.472  22.326  1.00  0.00      WT1  H
+ATOM   6852  OH2 TIP3W4008       9.836 -19.302  12.594  1.00  0.00      WT1  O
+ATOM   6853  H1  TIP3W4008       9.402 -20.095  12.985  1.00  0.00      WT1  H
+ATOM   6854  H2  TIP3W4008      10.830 -19.447  12.701  1.00  0.00      WT1  H
+ATOM   6855  OH2 TIP3W4009      -1.252 -25.185  -6.324  1.00  0.00      WT1  O
+ATOM   6856  H1  TIP3W4009      -1.553 -25.964  -5.755  1.00  0.00      WT1  H
+ATOM   6857  H2  TIP3W4009      -0.449 -24.924  -5.950  1.00  0.00      WT1  H
+ATOM   6858  OH2 TIP3W4010      11.004  -8.350 -12.850  1.00  0.00      WT1  O
+ATOM   6859  H1  TIP3W4010      11.516  -9.053 -13.266  1.00  0.00      WT1  H
+ATOM   6860  H2  TIP3W4010      10.135  -8.542 -13.271  1.00  0.00      WT1  H
+ATOM   6861  OH2 TIP3W4011      -3.888  19.814 -17.099  1.00  0.00      WT1  O
+ATOM   6862  H1  TIP3W4011      -3.120  19.953 -17.633  1.00  0.00      WT1  H
+ATOM   6863  H2  TIP3W4011      -4.511  20.527 -17.431  1.00  0.00      WT1  H
+ATOM   6864  OH2 TIP3W4012     -13.091 -17.991 -21.215  1.00  0.00      WT1  O
+ATOM   6865  H1  TIP3W4012     -12.232 -18.204 -21.646  1.00  0.00      WT1  H
+ATOM   6866  H2  TIP3W4012     -13.421 -18.841 -21.095  1.00  0.00      WT1  H
+ATOM   6867  OH2 TIP3W4014       8.288 -31.341 -12.289  1.00  0.00      WT1  O
+ATOM   6868  H1  TIP3W4014       7.809 -32.190 -12.148  1.00  0.00      WT1  H
+ATOM   6869  H2  TIP3W4014       7.704 -30.862 -12.858  1.00  0.00      WT1  H
+ATOM   6870  OH2 TIP3W4015       2.778 -31.142 -16.060  1.00  0.00      WT1  O
+ATOM   6871  H1  TIP3W4015       2.079 -31.443 -15.404  1.00  0.00      WT1  H
+ATOM   6872  H2  TIP3W4015       3.240 -31.929 -16.149  1.00  0.00      WT1  H
+ATOM   6873  OH2 TIP3W4016       5.478 -15.459 -14.435  1.00  0.00      WT1  O
+ATOM   6874  H1  TIP3W4016       6.101 -15.725 -13.767  1.00  0.00      WT1  H
+ATOM   6875  H2  TIP3W4016       5.540 -16.150 -15.105  1.00  0.00      WT1  H
+ATOM   6876  OH2 TIP3W4017       0.479 -28.104  -9.568  1.00  0.00      WT1  O
+ATOM   6877  H1  TIP3W4017       1.108 -27.319  -9.631  1.00  0.00      WT1  H
+ATOM   6878  H2  TIP3W4017       0.688 -28.526 -10.409  1.00  0.00      WT1  H
+ATOM   6879  OH2 TIP3W4018       8.409 -20.907   0.509  1.00  0.00      WT1  O
+ATOM   6880  H1  TIP3W4018       8.067 -21.728   0.828  1.00  0.00      WT1  H
+ATOM   6881  H2  TIP3W4018       9.356 -21.151   0.297  1.00  0.00      WT1  H
+ATOM   6882  OH2 TIP3W4019      -1.010 -21.339  12.055  1.00  0.00      WT1  O
+ATOM   6883  H1  TIP3W4019      -0.730 -20.532  11.617  1.00  0.00      WT1  H
+ATOM   6884  H2  TIP3W4019      -1.729 -21.070  12.622  1.00  0.00      WT1  H
+ATOM   6885  OH2 TIP3W4020      -4.192 -10.310  12.727  1.00  0.00      WT1  O
+ATOM   6886  H1  TIP3W4020      -4.458 -10.678  13.532  1.00  0.00      WT1  H
+ATOM   6887  H2  TIP3W4020      -3.339  -9.777  12.933  1.00  0.00      WT1  H
+ATOM   6888  OH2 TIP3W4021       8.036 -26.341  -2.559  1.00  0.00      WT1  O
+ATOM   6889  H1  TIP3W4021       7.695 -26.160  -1.698  1.00  0.00      WT1  H
+ATOM   6890  H2  TIP3W4021       7.275 -26.554  -3.140  1.00  0.00      WT1  H
+ATOM   6891  OH2 TIP3W4022      12.116 -24.222  -4.112  1.00  0.00      WT1  O
+ATOM   6892  H1  TIP3W4022      11.800 -24.927  -3.599  1.00  0.00      WT1  H
+ATOM   6893  H2  TIP3W4022      11.442 -24.189  -4.883  1.00  0.00      WT1  H
+ATOM   6894  OH2 TIP3W4029      13.623  28.940 -21.482  1.00  0.00      WT1  O
+ATOM   6895  H1  TIP3W4029      13.931  29.671 -22.006  1.00  0.00      WT1  H
+ATOM   6896  H2  TIP3W4029      13.850  28.210 -22.040  1.00  0.00      WT1  H
+ATOM   6897  OH2 TIP3W4030      20.571 -23.792 -15.705  1.00  0.00      WT1  O
+ATOM   6898  H1  TIP3W4030      20.099 -24.023 -16.539  1.00  0.00      WT1  H
+ATOM   6899  H2  TIP3W4030      20.213 -22.915 -15.484  1.00  0.00      WT1  H
+ATOM   6900  OH2 TIP3W4033      -7.217   3.857 -17.583  1.00  0.00      WT1  O
+ATOM   6901  H1  TIP3W4033      -7.000   4.549 -16.977  1.00  0.00      WT1  H
+ATOM   6902  H2  TIP3W4033      -7.216   3.098 -17.028  1.00  0.00      WT1  H
+ATOM   6903  OH2 TIP3W4035       3.732 -26.382 -15.846  1.00  0.00      WT1  O
+ATOM   6904  H1  TIP3W4035       3.505 -27.045 -15.256  1.00  0.00      WT1  H
+ATOM   6905  H2  TIP3W4035       2.952 -26.241 -16.421  1.00  0.00      WT1  H
+ATOM   6906  OH2 TIP3W4036      -8.981 -27.054  -3.914  1.00  0.00      WT1  O
+ATOM   6907  H1  TIP3W4036      -8.928 -27.880  -4.382  1.00  0.00      WT1  H
+ATOM   6908  H2  TIP3W4036      -9.898 -27.040  -3.678  1.00  0.00      WT1  H
+ATOM   6909  OH2 TIP3W4037      -2.643 -23.866 -22.103  1.00  0.00      WT1  O
+ATOM   6910  H1  TIP3W4037      -2.878 -24.816 -21.925  1.00  0.00      WT1  H
+ATOM   6911  H2  TIP3W4037      -3.449 -23.374 -21.989  1.00  0.00      WT1  H
+ATOM   6912  OH2 TIP3W4038       0.935  -0.642   5.366  1.00  0.00      WT1  O
+ATOM   6913  H1  TIP3W4038       0.891  -0.555   6.361  1.00  0.00      WT1  H
+ATOM   6914  H2  TIP3W4038       0.081  -0.254   5.088  1.00  0.00      WT1  H
+ATOM   6915  OH2 TIP3W4039      -3.102 -26.588  -1.203  1.00  0.00      WT1  O
+ATOM   6916  H1  TIP3W4039      -3.400 -26.233  -0.366  1.00  0.00      WT1  H
+ATOM   6917  H2  TIP3W4039      -2.852 -25.775  -1.749  1.00  0.00      WT1  H
+ATOM   6918  OH2 TIP3W4041       3.310 -27.043   5.548  1.00  0.00      WT1  O
+ATOM   6919  H1  TIP3W4041       4.279 -26.998   5.445  1.00  0.00      WT1  H
+ATOM   6920  H2  TIP3W4041       3.076 -26.189   6.001  1.00  0.00      WT1  H
+ATOM   6921  OH2 TIP3W4042      21.201 -28.589   5.813  1.00  0.00      WT1  O
+ATOM   6922  H1  TIP3W4042      22.116 -28.549   6.082  1.00  0.00      WT1  H
+ATOM   6923  H2  TIP3W4042      20.959 -29.451   6.125  1.00  0.00      WT1  H
+ATOM   6924  OH2 TIP3W4044       0.614 -21.648  22.768  1.00  0.00      WT1  O
+ATOM   6925  H1  TIP3W4044       1.481 -22.143  22.631  1.00  0.00      WT1  H
+ATOM   6926  H2  TIP3W4044       0.004 -22.400  22.817  1.00  0.00      WT1  H
+ATOM   6927  OH2 TIP3W4046       2.882 -21.448  15.196  1.00  0.00      WT1  O
+ATOM   6928  H1  TIP3W4046       2.706 -20.553  14.943  1.00  0.00      WT1  H
+ATOM   6929  H2  TIP3W4046       2.161 -22.002  14.835  1.00  0.00      WT1  H
+ATOM   6930  OH2 TIP3W4047       1.908 -17.611  11.759  1.00  0.00      WT1  O
+ATOM   6931  H1  TIP3W4047       2.711 -18.003  11.327  1.00  0.00      WT1  H
+ATOM   6932  H2  TIP3W4047       1.178 -17.995  11.247  1.00  0.00      WT1  H
+ATOM   6933  OH2 TIP3W4053      14.639 -22.934 -16.339  1.00  0.00      WT1  O
+ATOM   6934  H1  TIP3W4053      14.381 -23.636 -16.955  1.00  0.00      WT1  H
+ATOM   6935  H2  TIP3W4053      13.813 -22.584 -15.980  1.00  0.00      WT1  H
+ATOM   6936  OH2 TIP3W4054      10.288  -7.374  -6.253  1.00  0.00      WT1  O
+ATOM   6937  H1  TIP3W4054      11.197  -7.711  -6.334  1.00  0.00      WT1  H
+ATOM   6938  H2  TIP3W4054      10.282  -7.260  -5.276  1.00  0.00      WT1  H
+ATOM   6939  OH2 TIP3W4055       5.179 -11.426 -22.340  1.00  0.00      WT1  O
+ATOM   6940  H1  TIP3W4055       4.605 -11.448 -23.155  1.00  0.00      WT1  H
+ATOM   6941  H2  TIP3W4055       4.846 -10.575 -21.946  1.00  0.00      WT1  H
+ATOM   6942  OH2 TIP3W4056       8.136 -13.087  -7.670  1.00  0.00      WT1  O
+ATOM   6943  H1  TIP3W4056       8.729 -12.426  -7.288  1.00  0.00      WT1  H
+ATOM   6944  H2  TIP3W4056       8.509 -13.145  -8.570  1.00  0.00      WT1  H
+ATOM   6945  OH2 TIP3W4057      12.026 -10.107 -16.179  1.00  0.00      WT1  O
+ATOM   6946  H1  TIP3W4057      11.908 -10.590 -17.025  1.00  0.00      WT1  H
+ATOM   6947  H2  TIP3W4057      11.914  -9.172 -16.430  1.00  0.00      WT1  H
+ATOM   6948  OH2 TIP3W4059       0.526  -5.777  -7.279  1.00  0.00      WT1  O
+ATOM   6949  H1  TIP3W4059       0.047  -5.519  -8.098  1.00  0.00      WT1  H
+ATOM   6950  H2  TIP3W4059       1.240  -6.367  -7.542  1.00  0.00      WT1  H
+ATOM   6951  OH2 TIP3W4060      12.575 -14.978 -10.071  1.00  0.00      WT1  O
+ATOM   6952  H1  TIP3W4060      12.672 -15.934 -10.181  1.00  0.00      WT1  H
+ATOM   6953  H2  TIP3W4060      12.576 -14.734 -11.046  1.00  0.00      WT1  H
+ATOM   6954  OH2 TIP3W4062       6.365 -30.964   5.286  1.00  0.00      WT1  O
+ATOM   6955  H1  TIP3W4062       7.265 -30.570   5.271  1.00  0.00      WT1  H
+ATOM   6956  H2  TIP3W4062       6.213 -31.227   4.346  1.00  0.00      WT1  H
+ATOM   6957  OH2 TIP3W4063       6.812 -10.666  19.010  1.00  0.00      WT1  O
+ATOM   6958  H1  TIP3W4063       5.879 -10.367  18.922  1.00  0.00      WT1  H
+ATOM   6959  H2  TIP3W4063       6.756 -10.821  19.931  1.00  0.00      WT1  H
+ATOM   6960  OH2 TIP3W4064      15.741  -7.372  -4.879  1.00  0.00      WT1  O
+ATOM   6961  H1  TIP3W4064      16.260  -6.916  -4.244  1.00  0.00      WT1  H
+ATOM   6962  H2  TIP3W4064      15.568  -8.247  -4.591  1.00  0.00      WT1  H
+ATOM   6963  OH2 TIP3W4065      -2.798 -18.579  10.359  1.00  0.00      WT1  O
+ATOM   6964  H1  TIP3W4065      -3.019 -17.790   9.752  1.00  0.00      WT1  H
+ATOM   6965  H2  TIP3W4065      -3.532 -19.152  10.308  1.00  0.00      WT1  H
+ATOM   6966  OH2 TIP3W4066       3.051  -4.044  13.808  1.00  0.00      WT1  O
+ATOM   6967  H1  TIP3W4066       2.440  -4.336  14.524  1.00  0.00      WT1  H
+ATOM   6968  H2  TIP3W4066       3.828  -3.662  14.270  1.00  0.00      WT1  H
+ATOM   6969  OH2 TIP3W4072      16.845 -24.710 -15.393  1.00  0.00      WT1  O
+ATOM   6970  H1  TIP3W4072      17.511 -24.460 -16.034  1.00  0.00      WT1  H
+ATOM   6971  H2  TIP3W4072      16.107 -24.072 -15.501  1.00  0.00      WT1  H
+ATOM   6972  OH2 TIP3W4074     -15.252 -14.434 -16.104  1.00  0.00      WT1  O
+ATOM   6973  H1  TIP3W4074     -15.015 -14.017 -16.994  1.00  0.00      WT1  H
+ATOM   6974  H2  TIP3W4074     -16.053 -14.963 -16.309  1.00  0.00      WT1  H
+ATOM   6975  OH2 TIP3W4076       3.522 -16.346 -11.555  1.00  0.00      WT1  O
+ATOM   6976  H1  TIP3W4076       3.597 -15.823 -12.387  1.00  0.00      WT1  H
+ATOM   6977  H2  TIP3W4076       3.731 -15.723 -10.893  1.00  0.00      WT1  H
+ATOM   6978  OH2 TIP3W4077      -8.674 -21.367  -5.811  1.00  0.00      WT1  O
+ATOM   6979  H1  TIP3W4077      -8.673 -21.475  -6.771  1.00  0.00      WT1  H
+ATOM   6980  H2  TIP3W4077      -8.974 -20.472  -5.676  1.00  0.00      WT1  H
+ATOM   6981  OH2 TIP3W4080       6.076  -5.305  10.645  1.00  0.00      WT1  O
+ATOM   6982  H1  TIP3W4080       5.918  -4.406  10.416  1.00  0.00      WT1  H
+ATOM   6983  H2  TIP3W4080       6.433  -5.597   9.830  1.00  0.00      WT1  H
+ATOM   6984  OH2 TIP3W4082       3.640 -23.217  11.684  1.00  0.00      WT1  O
+ATOM   6985  H1  TIP3W4082       3.672 -24.135  11.768  1.00  0.00      WT1  H
+ATOM   6986  H2  TIP3W4082       4.549 -22.983  11.473  1.00  0.00      WT1  H
+ATOM   6987  OH2 TIP3W4084       9.194 -23.653   2.105  1.00  0.00      WT1  O
+ATOM   6988  H1  TIP3W4084       9.979 -23.551   1.529  1.00  0.00      WT1  H
+ATOM   6989  H2  TIP3W4084       9.502 -23.455   3.010  1.00  0.00      WT1  H
+ATOM   6990  OH2 TIP3W4085       0.190  -9.281  15.296  1.00  0.00      WT1  O
+ATOM   6991  H1  TIP3W4085      -0.056  -9.110  16.220  1.00  0.00      WT1  H
+ATOM   6992  H2  TIP3W4085       1.138  -9.576  15.382  1.00  0.00      WT1  H
+ATOM   6993  OH2 TIP3W4086      11.943  -1.613  19.333  1.00  0.00      WT1  O
+ATOM   6994  H1  TIP3W4086      12.724  -2.145  19.373  1.00  0.00      WT1  H
+ATOM   6995  H2  TIP3W4086      11.321  -2.074  19.909  1.00  0.00      WT1  H
+ATOM   6996  OH2 TIP3W4088       5.041   4.294  19.769  1.00  0.00      WT1  O
+ATOM   6997  H1  TIP3W4088       5.084   3.817  20.584  1.00  0.00      WT1  H
+ATOM   6998  H2  TIP3W4088       5.347   5.130  20.004  1.00  0.00      WT1  H
+ATOM   6999  OH2 TIP3W4089       7.145 -14.191  21.529  1.00  0.00      WT1  O
+ATOM   7000  H1  TIP3W4089       7.325 -13.824  20.654  1.00  0.00      WT1  H
+ATOM   7001  H2  TIP3W4089       6.909 -15.112  21.409  1.00  0.00      WT1  H
+ATOM   7002  OH2 TIP3W4091       4.231  -5.814  19.828  1.00  0.00      WT1  O
+ATOM   7003  H1  TIP3W4091       5.085  -6.026  19.301  1.00  0.00      WT1  H
+ATOM   7004  H2  TIP3W4091       3.965  -6.671  20.265  1.00  0.00      WT1  H
+ATOM   7005  OH2 TIP3W4093       9.714  -1.905 -18.118  1.00  0.00      WT1  O
+ATOM   7006  H1  TIP3W4093       9.419  -2.248 -18.937  1.00  0.00      WT1  H
+ATOM   7007  H2  TIP3W4093       9.328  -1.032 -18.011  1.00  0.00      WT1  H
+ATOM   7008  OH2 TIP3W4096      10.929 -12.792   2.754  1.00  0.00      WT1  O
+ATOM   7009  H1  TIP3W4096      11.090 -13.035   3.657  1.00  0.00      WT1  H
+ATOM   7010  H2  TIP3W4096      11.445 -11.983   2.608  1.00  0.00      WT1  H
+ATOM   7011  OH2 TIP3W4097      -0.611  -2.271 -19.828  1.00  0.00      WT1  O
+ATOM   7012  H1  TIP3W4097      -0.847  -2.537 -18.952  1.00  0.00      WT1  H
+ATOM   7013  H2  TIP3W4097      -0.819  -1.273 -19.917  1.00  0.00      WT1  H
+ATOM   7014  OH2 TIP3W4098      11.399 -20.087 -14.227  1.00  0.00      WT1  O
+ATOM   7015  H1  TIP3W4098      11.003 -20.346 -13.376  1.00  0.00      WT1  H
+ATOM   7016  H2  TIP3W4098      11.731 -20.899 -14.664  1.00  0.00      WT1  H
+ATOM   7017  OH2 TIP3W4099       7.947 -22.642  -4.446  1.00  0.00      WT1  O
+ATOM   7018  H1  TIP3W4099       7.981 -21.707  -4.252  1.00  0.00      WT1  H
+ATOM   7019  H2  TIP3W4099       7.005 -22.868  -4.545  1.00  0.00      WT1  H
+ATOM   7020  OH2 TIP3W4100       9.755  26.544 -15.285  1.00  0.00      WT1  O
+ATOM   7021  H1  TIP3W4100       9.579  26.609 -16.248  1.00  0.00      WT1  H
+ATOM   7022  H2  TIP3W4100      10.488  25.943 -15.276  1.00  0.00      WT1  H
+ATOM   7023  OH2 TIP3W4101      17.735  -6.708  -6.786  1.00  0.00      WT1  O
+ATOM   7024  H1  TIP3W4101      17.960  -7.623  -6.462  1.00  0.00      WT1  H
+ATOM   7025  H2  TIP3W4101      16.881  -6.553  -6.368  1.00  0.00      WT1  H
+ATOM   7026  OH2 TIP3W4103       9.953 -15.729   9.337  1.00  0.00      WT1  O
+ATOM   7027  H1  TIP3W4103       9.223 -15.141   9.615  1.00  0.00      WT1  H
+ATOM   7028  H2  TIP3W4103      10.613 -15.663  10.026  1.00  0.00      WT1  H
+ATOM   7029  OH2 TIP3W4104      -5.306 -18.220  -0.866  1.00  0.00      WT1  O
+ATOM   7030  H1  TIP3W4104      -5.660 -18.558  -1.701  1.00  0.00      WT1  H
+ATOM   7031  H2  TIP3W4104      -4.395 -18.587  -0.886  1.00  0.00      WT1  H
+ATOM   7032  OH2 TIP3W4105       5.378  -2.703  14.865  1.00  0.00      WT1  O
+ATOM   7033  H1  TIP3W4105       5.531  -2.034  15.511  1.00  0.00      WT1  H
+ATOM   7034  H2  TIP3W4105       6.206  -2.812  14.493  1.00  0.00      WT1  H
+ATOM   7035  OH2 TIP3W4106       8.978 -19.720  16.481  1.00  0.00      WT1  O
+ATOM   7036  H1  TIP3W4106       8.218 -19.716  17.067  1.00  0.00      WT1  H
+ATOM   7037  H2  TIP3W4106       8.721 -19.113  15.765  1.00  0.00      WT1  H
+ATOM   7038  OH2 TIP3W4107      12.876   3.908  18.956  1.00  0.00      WT1  O
+ATOM   7039  H1  TIP3W4107      13.268   4.746  19.285  1.00  0.00      WT1  H
+ATOM   7040  H2  TIP3W4107      12.511   3.467  19.721  1.00  0.00      WT1  H
+ATOM   7041  OH2 TIP3W4109       5.425 -17.676  17.419  1.00  0.00      WT1  O
+ATOM   7042  H1  TIP3W4109       6.013 -18.416  17.721  1.00  0.00      WT1  H
+ATOM   7043  H2  TIP3W4109       4.556 -17.840  17.831  1.00  0.00      WT1  H
+ATOM   7044  OH2 TIP3W4110      17.853  -3.381  14.189  1.00  0.00      WT1  O
+ATOM   7045  H1  TIP3W4110      18.207  -4.299  14.043  1.00  0.00      WT1  H
+ATOM   7046  H2  TIP3W4110      17.539  -3.545  15.094  1.00  0.00      WT1  H
+ATOM   7047  OH2 TIP3W4111       3.024 -13.318  12.400  1.00  0.00      WT1  O
+ATOM   7048  H1  TIP3W4111       2.306 -12.709  12.179  1.00  0.00      WT1  H
+ATOM   7049  H2  TIP3W4111       2.521 -14.082  12.765  1.00  0.00      WT1  H
+ATOM   7050  OH2 TIP3W4116       5.728  -1.373 -16.682  1.00  0.00      WT1  O
+ATOM   7051  H1  TIP3W4116       6.391  -1.594 -16.024  1.00  0.00      WT1  H
+ATOM   7052  H2  TIP3W4116       5.125  -2.174 -16.607  1.00  0.00      WT1  H
+ATOM   7053  OH2 TIP3W4119      20.950  -0.730  -8.036  1.00  0.00      WT1  O
+ATOM   7054  H1  TIP3W4119      21.585  -0.054  -7.665  1.00  0.00      WT1  H
+ATOM   7055  H2  TIP3W4119      20.320  -0.846  -7.279  1.00  0.00      WT1  H
+ATOM   7056  OH2 TIP3W4120      16.286  -2.242 -10.543  1.00  0.00      WT1  O
+ATOM   7057  H1  TIP3W4120      16.747  -3.085 -10.375  1.00  0.00      WT1  H
+ATOM   7058  H2  TIP3W4120      16.779  -1.809 -11.301  1.00  0.00      WT1  H
+ATOM   7059  OH2 TIP3W4121       6.311 -13.893 -12.043  1.00  0.00      WT1  O
+ATOM   7060  H1  TIP3W4121       6.294 -14.339 -11.196  1.00  0.00      WT1  H
+ATOM   7061  H2  TIP3W4121       5.301 -13.730 -12.176  1.00  0.00      WT1  H
+ATOM   7062  OH2 TIP3W4122       9.446  -9.873   6.638  1.00  0.00      WT1  O
+ATOM   7063  H1  TIP3W4122      10.340 -10.145   6.791  1.00  0.00      WT1  H
+ATOM   7064  H2  TIP3W4122       9.366  -9.930   5.647  1.00  0.00      WT1  H
+ATOM   7065  OH2 TIP3W4123      16.055  -3.660  -6.591  1.00  0.00      WT1  O
+ATOM   7066  H1  TIP3W4123      15.083  -3.693  -6.752  1.00  0.00      WT1  H
+ATOM   7067  H2  TIP3W4123      16.400  -3.994  -7.425  1.00  0.00      WT1  H
+ATOM   7068  OH2 TIP3W4124       8.339  -2.318  17.860  1.00  0.00      WT1  O
+ATOM   7069  H1  TIP3W4124       8.996  -1.536  17.791  1.00  0.00      WT1  H
+ATOM   7070  H2  TIP3W4124       8.125  -2.497  16.978  1.00  0.00      WT1  H
+ATOM   7071  OH2 TIP3W4126       1.798  -0.454  16.857  1.00  0.00      WT1  O
+ATOM   7072  H1  TIP3W4126       2.290  -0.279  16.019  1.00  0.00      WT1  H
+ATOM   7073  H2  TIP3W4126       2.418  -0.089  17.508  1.00  0.00      WT1  H
+ATOM   7074  OH2 TIP3W4127       5.915 -10.248   8.210  1.00  0.00      WT1  O
+ATOM   7075  H1  TIP3W4127       6.370  -9.955   9.010  1.00  0.00      WT1  H
+ATOM   7076  H2  TIP3W4127       5.188  -9.566   8.039  1.00  0.00      WT1  H
+ATOM   7077  OH2 TIP3W4129      13.562  -1.397  21.903  1.00  0.00      WT1  O
+ATOM   7078  H1  TIP3W4129      13.285  -2.270  21.634  1.00  0.00      WT1  H
+ATOM   7079  H2  TIP3W4129      13.572  -0.874  21.063  1.00  0.00      WT1  H
+ATOM   7080  OH2 TIP3W4131      13.935 -11.136  18.311  1.00  0.00      WT1  O
+ATOM   7081  H1  TIP3W4131      13.913 -10.408  17.706  1.00  0.00      WT1  H
+ATOM   7082  H2  TIP3W4131      13.046 -11.377  18.393  1.00  0.00      WT1  H
+ATOM   7083  OH2 TIP3W4138       5.458 -14.007 -20.672  1.00  0.00      WT1  O
+ATOM   7084  H1  TIP3W4138       5.341 -13.277 -21.419  1.00  0.00      WT1  H
+ATOM   7085  H2  TIP3W4138       4.573 -14.230 -20.379  1.00  0.00      WT1  H
+ATOM   7086  OH2 TIP3W4139       3.895  -4.854 -14.165  1.00  0.00      WT1  O
+ATOM   7087  H1  TIP3W4139       3.418  -5.026 -13.290  1.00  0.00      WT1  H
+ATOM   7088  H2  TIP3W4139       3.343  -5.329 -14.812  1.00  0.00      WT1  H
+ATOM   7089  OH2 TIP3W4141      -0.866 -11.419 -15.141  1.00  0.00      WT1  O
+ATOM   7090  H1  TIP3W4141      -0.439 -11.916 -14.414  1.00  0.00      WT1  H
+ATOM   7091  H2  TIP3W4141      -0.100 -11.034 -15.572  1.00  0.00      WT1  H
+ATOM   7092  OH2 TIP3W4142      16.684  -6.832 -20.637  1.00  0.00      WT1  O
+ATOM   7093  H1  TIP3W4142      16.152  -7.552 -20.980  1.00  0.00      WT1  H
+ATOM   7094  H2  TIP3W4142      16.043  -6.084 -20.809  1.00  0.00      WT1  H
+ATOM   7095  OH2 TIP3W4143       4.015 -11.258 -10.539  1.00  0.00      WT1  O
+ATOM   7096  H1  TIP3W4143       4.543 -10.525 -10.214  1.00  0.00      WT1  H
+ATOM   7097  H2  TIP3W4143       4.320 -12.014 -10.056  1.00  0.00      WT1  H
+ATOM   7098  OH2 TIP3W4144       8.510 -25.631   0.463  1.00  0.00      WT1  O
+ATOM   7099  H1  TIP3W4144       9.402 -25.883   0.071  1.00  0.00      WT1  H
+ATOM   7100  H2  TIP3W4144       8.737 -25.014   1.142  1.00  0.00      WT1  H
+ATOM   7101  OH2 TIP3W4145       1.551 -18.530  17.632  1.00  0.00      WT1  O
+ATOM   7102  H1  TIP3W4145       2.135 -19.304  17.539  1.00  0.00      WT1  H
+ATOM   7103  H2  TIP3W4145       1.544 -18.228  16.678  1.00  0.00      WT1  H
+ATOM   7104  OH2 TIP3W4146       9.458  -4.116   3.536  1.00  0.00      WT1  O
+ATOM   7105  H1  TIP3W4146      10.311  -4.294   2.933  1.00  0.00      WT1  H
+ATOM   7106  H2  TIP3W4146       9.236  -3.159   3.431  1.00  0.00      WT1  H
+ATOM   7107  OH2 TIP3W4148       8.267  -0.764  13.688  1.00  0.00      WT1  O
+ATOM   7108  H1  TIP3W4148       7.781   0.104  13.630  1.00  0.00      WT1  H
+ATOM   7109  H2  TIP3W4148       9.121  -0.457  14.071  1.00  0.00      WT1  H
+ATOM   7110  OH2 TIP3W4150       0.585  -0.489  12.220  1.00  0.00      WT1  O
+ATOM   7111  H1  TIP3W4150       0.631  -1.331  11.778  1.00  0.00      WT1  H
+ATOM   7112  H2  TIP3W4150       1.537  -0.163  12.159  1.00  0.00      WT1  H
+ATOM   7113  OH2 TIP3W4151      11.665  -9.531  11.087  1.00  0.00      WT1  O
+ATOM   7114  H1  TIP3W4151      11.561 -10.481  11.065  1.00  0.00      WT1  H
+ATOM   7115  H2  TIP3W4151      10.791  -9.157  10.929  1.00  0.00      WT1  H
+ATOM   7116  OH2 TIP3W4152      -0.154 -16.961  19.056  1.00  0.00      WT1  O
+ATOM   7117  H1  TIP3W4152       0.625 -17.275  18.569  1.00  0.00      WT1  H
+ATOM   7118  H2  TIP3W4152      -0.723 -16.511  18.390  1.00  0.00      WT1  H
+ATOM   7119  OH2 TIP3W4157       4.521  -3.929 -17.210  1.00  0.00      WT1  O
+ATOM   7120  H1  TIP3W4157       5.044  -4.733 -17.455  1.00  0.00      WT1  H
+ATOM   7121  H2  TIP3W4157       3.638  -4.190 -17.338  1.00  0.00      WT1  H
+ATOM   7122  OH2 TIP3W4158       2.357   7.405 -19.914  1.00  0.00      WT1  O
+ATOM   7123  H1  TIP3W4158       2.254   6.469 -20.045  1.00  0.00      WT1  H
+ATOM   7124  H2  TIP3W4158       3.315   7.522 -20.026  1.00  0.00      WT1  H
+ATOM   7125  OH2 TIP3W4159      -3.116   9.306 -14.699  1.00  0.00      WT1  O
+ATOM   7126  H1  TIP3W4159      -3.472   8.433 -14.714  1.00  0.00      WT1  H
+ATOM   7127  H2  TIP3W4159      -2.774   9.538 -13.796  1.00  0.00      WT1  H
+ATOM   7128  OH2 TIP3W4161       8.570  -7.974 -22.077  1.00  0.00      WT1  O
+ATOM   7129  H1  TIP3W4161       8.260  -8.226 -21.192  1.00  0.00      WT1  H
+ATOM   7130  H2  TIP3W4161       9.310  -8.576 -22.117  1.00  0.00      WT1  H
+ATOM   7131  OH2 TIP3W4164      18.180 -14.032   5.976  1.00  0.00      WT1  O
+ATOM   7132  H1  TIP3W4164      18.948 -13.948   5.423  1.00  0.00      WT1  H
+ATOM   7133  H2  TIP3W4164      17.993 -14.974   5.781  1.00  0.00      WT1  H
+ATOM   7134  OH2 TIP3W4165       7.288  -4.284  -4.587  1.00  0.00      WT1  O
+ATOM   7135  H1  TIP3W4165       6.429  -4.194  -4.143  1.00  0.00      WT1  H
+ATOM   7136  H2  TIP3W4165       7.912  -3.942  -3.961  1.00  0.00      WT1  H
+ATOM   7137  OH2 TIP3W4166      12.947  -8.189  13.233  1.00  0.00      WT1  O
+ATOM   7138  H1  TIP3W4166      12.325  -7.583  12.768  1.00  0.00      WT1  H
+ATOM   7139  H2  TIP3W4166      12.702  -9.035  12.807  1.00  0.00      WT1  H
+ATOM   7140  OH2 TIP3W4168      12.739   6.825  10.845  1.00  0.00      WT1  O
+ATOM   7141  H1  TIP3W4168      13.624   6.460  10.836  1.00  0.00      WT1  H
+ATOM   7142  H2  TIP3W4168      12.816   7.413  11.609  1.00  0.00      WT1  H
+ATOM   7143  OH2 TIP3W4170       6.242  -0.341  16.245  1.00  0.00      WT1  O
+ATOM   7144  H1  TIP3W4170       6.349   0.282  15.497  1.00  0.00      WT1  H
+ATOM   7145  H2  TIP3W4170       6.374   0.214  16.976  1.00  0.00      WT1  H
+ATOM   7146  OH2 TIP3W4171      13.115   0.768  19.996  1.00  0.00      WT1  O
+ATOM   7147  H1  TIP3W4171      12.652   0.017  19.577  1.00  0.00      WT1  H
+ATOM   7148  H2  TIP3W4171      12.404   1.375  20.219  1.00  0.00      WT1  H
+ATOM   7149  OH2 TIP3W4179       4.258  -8.909 -21.216  1.00  0.00      WT1  O
+ATOM   7150  H1  TIP3W4179       4.057  -7.988 -21.057  1.00  0.00      WT1  H
+ATOM   7151  H2  TIP3W4179       3.951  -9.389 -20.407  1.00  0.00      WT1  H
+ATOM   7152  OH2 TIP3W4181       2.954  -1.409 -19.862  1.00  0.00      WT1  O
+ATOM   7153  H1  TIP3W4181       3.086  -0.457 -19.671  1.00  0.00      WT1  H
+ATOM   7154  H2  TIP3W4181       3.825  -1.749 -19.655  1.00  0.00      WT1  H
+ATOM   7155  OH2 TIP3W4182      10.000   9.383  -7.707  1.00  0.00      WT1  O
+ATOM   7156  H1  TIP3W4182      10.790   9.554  -8.247  1.00  0.00      WT1  H
+ATOM   7157  H2  TIP3W4182      10.215   8.475  -7.391  1.00  0.00      WT1  H
+ATOM   7158  OH2 TIP3W4183      12.192  10.368  -9.220  1.00  0.00      WT1  O
+ATOM   7159  H1  TIP3W4183      12.942  10.322  -8.555  1.00  0.00      WT1  H
+ATOM   7160  H2  TIP3W4183      12.605  10.393 -10.112  1.00  0.00      WT1  H
+ATOM   7161  OH2 TIP3W4184       0.764  -6.981 -20.545  1.00  0.00      WT1  O
+ATOM   7162  H1  TIP3W4184       1.550  -6.740 -21.119  1.00  0.00      WT1  H
+ATOM   7163  H2  TIP3W4184       0.099  -6.249 -20.844  1.00  0.00      WT1  H
+ATOM   7164  OH2 TIP3W4185      -1.225  -5.782   8.384  1.00  0.00      WT1  O
+ATOM   7165  H1  TIP3W4185      -1.515  -6.523   8.955  1.00  0.00      WT1  H
+ATOM   7166  H2  TIP3W4185      -1.792  -5.025   8.657  1.00  0.00      WT1  H
+ATOM   7167  OH2 TIP3W4188      -2.550   1.575  16.443  1.00  0.00      WT1  O
+ATOM   7168  H1  TIP3W4188      -2.383   2.506  16.562  1.00  0.00      WT1  H
+ATOM   7169  H2  TIP3W4188      -1.872   1.330  15.788  1.00  0.00      WT1  H
+ATOM   7170  OH2 TIP3W4190       5.844  10.410  16.325  1.00  0.00      WT1  O
+ATOM   7171  H1  TIP3W4190       6.117  10.500  17.238  1.00  0.00      WT1  H
+ATOM   7172  H2  TIP3W4190       6.692  10.727  15.886  1.00  0.00      WT1  H
+ATOM   7173  OH2 TIP3W4191      15.242  -3.546  -1.234  1.00  0.00      WT1  O
+ATOM   7174  H1  TIP3W4191      15.229  -3.140  -2.091  1.00  0.00      WT1  H
+ATOM   7175  H2  TIP3W4191      14.798  -2.870  -0.750  1.00  0.00      WT1  H
+ATOM   7176  OH2 TIP3W4194       6.255  15.116   0.359  1.00  0.00      WT1  O
+ATOM   7177  H1  TIP3W4194       5.687  14.892   1.168  1.00  0.00      WT1  H
+ATOM   7178  H2  TIP3W4194       7.095  14.590   0.498  1.00  0.00      WT1  H
+ATOM   7179  OH2 TIP3W4198      12.375   5.810 -18.284  1.00  0.00      WT1  O
+ATOM   7180  H1  TIP3W4198      13.042   6.512 -18.520  1.00  0.00      WT1  H
+ATOM   7181  H2  TIP3W4198      11.537   6.188 -18.630  1.00  0.00      WT1  H
+ATOM   7182  OH2 TIP3W4200      19.174  10.443 -18.061  1.00  0.00      WT1  O
+ATOM   7183  H1  TIP3W4200      19.892  10.145 -18.587  1.00  0.00      WT1  H
+ATOM   7184  H2  TIP3W4200      18.626  10.867 -18.706  1.00  0.00      WT1  H
+ATOM   7185  OH2 TIP3W4201      14.317  -8.855 -20.179  1.00  0.00      WT1  O
+ATOM   7186  H1  TIP3W4201      14.468  -9.258 -19.338  1.00  0.00      WT1  H
+ATOM   7187  H2  TIP3W4201      14.257  -7.889 -19.990  1.00  0.00      WT1  H
+ATOM   7188  OH2 TIP3W4202       1.434  -8.960 -14.548  1.00  0.00      WT1  O
+ATOM   7189  H1  TIP3W4202       2.009  -9.221 -13.852  1.00  0.00      WT1  H
+ATOM   7190  H2  TIP3W4202       0.562  -8.873 -14.053  1.00  0.00      WT1  H
+ATOM   7191  OH2 TIP3W4206       9.077  13.509  -2.018  1.00  0.00      WT1  O
+ATOM   7192  H1  TIP3W4206       9.100  12.774  -1.315  1.00  0.00      WT1  H
+ATOM   7193  H2  TIP3W4206       8.708  13.045  -2.866  1.00  0.00      WT1  H
+ATOM   7194  OH2 TIP3W4207      14.104   8.972  -7.324  1.00  0.00      WT1  O
+ATOM   7195  H1  TIP3W4207      15.050   9.134  -7.541  1.00  0.00      WT1  H
+ATOM   7196  H2  TIP3W4207      13.877   8.133  -7.801  1.00  0.00      WT1  H
+ATOM   7197  OH2 TIP3W4208      13.454   6.238   6.943  1.00  0.00      WT1  O
+ATOM   7198  H1  TIP3W4208      13.232   5.844   6.095  1.00  0.00      WT1  H
+ATOM   7199  H2  TIP3W4208      14.157   5.674   7.230  1.00  0.00      WT1  H
+ATOM   7200  OH2 TIP3W4209      15.280   3.975   7.500  1.00  0.00      WT1  O
+ATOM   7201  H1  TIP3W4209      14.401   3.661   7.333  1.00  0.00      WT1  H
+ATOM   7202  H2  TIP3W4209      15.418   3.707   8.417  1.00  0.00      WT1  H
+ATOM   7203  OH2 TIP3W4210      21.999   9.501  13.627  1.00  0.00      WT1  O
+ATOM   7204  H1  TIP3W4210      21.770   9.031  14.496  1.00  0.00      WT1  H
+ATOM   7205  H2  TIP3W4210      22.439   8.777  13.111  1.00  0.00      WT1  H
+ATOM   7206  OH2 TIP3W4211      10.605   7.181   8.927  1.00  0.00      WT1  O
+ATOM   7207  H1  TIP3W4211      11.102   7.105   8.082  1.00  0.00      WT1  H
+ATOM   7208  H2  TIP3W4211      11.266   7.247   9.692  1.00  0.00      WT1  H
+ATOM   7209  OH2 TIP3W4212      11.704   8.212  21.179  1.00  0.00      WT1  O
+ATOM   7210  H1  TIP3W4212      11.031   7.732  21.664  1.00  0.00      WT1  H
+ATOM   7211  H2  TIP3W4212      12.175   8.668  21.912  1.00  0.00      WT1  H
+ATOM   7212  OH2 TIP3W4213      14.030  11.805  17.898  1.00  0.00      WT1  O
+ATOM   7213  H1  TIP3W4213      13.766  12.590  18.429  1.00  0.00      WT1  H
+ATOM   7214  H2  TIP3W4213      13.753  11.064  18.523  1.00  0.00      WT1  H
+ATOM   7215  OH2 TIP3W4214       5.494  18.744  21.832  1.00  0.00      WT1  O
+ATOM   7216  H1  TIP3W4214       5.172  19.373  21.203  1.00  0.00      WT1  H
+ATOM   7217  H2  TIP3W4214       5.008  17.923  21.558  1.00  0.00      WT1  H
+ATOM   7218  OH2 TIP3W4215       2.755   1.640  11.981  1.00  0.00      WT1  O
+ATOM   7219  H1  TIP3W4215       2.441   2.412  11.385  1.00  0.00      WT1  H
+ATOM   7220  H2  TIP3W4215       3.200   1.103  11.308  1.00  0.00      WT1  H
+ATOM   7221  OH2 TIP3W4216      11.105  -3.211  21.325  1.00  0.00      WT1  O
+ATOM   7222  H1  TIP3W4216      10.227  -3.131  21.648  1.00  0.00      WT1  H
+ATOM   7223  H2  TIP3W4216      11.570  -3.535  22.113  1.00  0.00      WT1  H
+ATOM   7224  OH2 TIP3W4218      20.435   2.257 -14.396  1.00  0.00      WT1  O
+ATOM   7225  H1  TIP3W4218      21.302   2.064 -13.947  1.00  0.00      WT1  H
+ATOM   7226  H2  TIP3W4218      20.629   2.645 -15.248  1.00  0.00      WT1  H
+ATOM   7227  OH2 TIP3W4219      -7.473   1.861 -15.759  1.00  0.00      WT1  O
+ATOM   7228  H1  TIP3W4219      -8.036   1.100 -15.539  1.00  0.00      WT1  H
+ATOM   7229  H2  TIP3W4219      -7.397   2.295 -14.879  1.00  0.00      WT1  H
+ATOM   7230  OH2 TIP3W4224       3.428   9.438 -18.035  1.00  0.00      WT1  O
+ATOM   7231  H1  TIP3W4224       2.486   9.776 -18.054  1.00  0.00      WT1  H
+ATOM   7232  H2  TIP3W4224       3.247   8.597 -18.468  1.00  0.00      WT1  H
+ATOM   7233  OH2 TIP3W4225       7.989   3.781  -8.797  1.00  0.00      WT1  O
+ATOM   7234  H1  TIP3W4225       7.907   3.164  -9.586  1.00  0.00      WT1  H
+ATOM   7235  H2  TIP3W4225       8.139   4.673  -9.214  1.00  0.00      WT1  H
+ATOM   7236  OH2 TIP3W4226       2.139  15.668 -13.396  1.00  0.00      WT1  O
+ATOM   7237  H1  TIP3W4226       1.332  15.858 -13.879  1.00  0.00      WT1  H
+ATOM   7238  H2  TIP3W4226       1.971  14.855 -12.958  1.00  0.00      WT1  H
+ATOM   7239  OH2 TIP3W4227       0.369  10.097 -11.663  1.00  0.00      WT1  O
+ATOM   7240  H1  TIP3W4227       0.483  10.974 -12.122  1.00  0.00      WT1  H
+ATOM   7241  H2  TIP3W4227       0.806   9.530 -12.315  1.00  0.00      WT1  H
+ATOM   7242  OH2 TIP3W4228       6.181   9.446   6.116  1.00  0.00      WT1  O
+ATOM   7243  H1  TIP3W4228       5.632  10.076   5.533  1.00  0.00      WT1  H
+ATOM   7244  H2  TIP3W4228       6.298   8.662   5.556  1.00  0.00      WT1  H
+ATOM   7245  OH2 TIP3W4229      13.139  13.373  -9.362  1.00  0.00      WT1  O
+ATOM   7246  H1  TIP3W4229      13.930  12.714  -9.348  1.00  0.00      WT1  H
+ATOM   7247  H2  TIP3W4229      12.743  13.128  -8.527  1.00  0.00      WT1  H
+ATOM   7248  OH2 TIP3W4231       7.336   4.548   7.954  1.00  0.00      WT1  O
+ATOM   7249  H1  TIP3W4231       8.147   4.418   8.417  1.00  0.00      WT1  H
+ATOM   7250  H2  TIP3W4231       6.665   4.380   8.633  1.00  0.00      WT1  H
+ATOM   7251  OH2 TIP3W4232      -1.152  11.244   6.797  1.00  0.00      WT1  O
+ATOM   7252  H1  TIP3W4232      -1.442  10.378   6.594  1.00  0.00      WT1  H
+ATOM   7253  H2  TIP3W4232      -1.242  11.230   7.787  1.00  0.00      WT1  H
+ATOM   7254  OH2 TIP3W4233      16.288   9.732   7.201  1.00  0.00      WT1  O
+ATOM   7255  H1  TIP3W4233      16.794   9.054   6.729  1.00  0.00      WT1  H
+ATOM   7256  H2  TIP3W4233      16.415  10.559   6.668  1.00  0.00      WT1  H
+ATOM   7257  OH2 TIP3W4234      -6.277   8.028  11.897  1.00  0.00      WT1  O
+ATOM   7258  H1  TIP3W4234      -6.421   7.562  12.757  1.00  0.00      WT1  H
+ATOM   7259  H2  TIP3W4234      -5.748   8.845  12.057  1.00  0.00      WT1  H
+ATOM   7260  OH2 TIP3W4236      -3.740   8.230  16.616  1.00  0.00      WT1  O
+ATOM   7261  H1  TIP3W4236      -4.561   8.300  17.176  1.00  0.00      WT1  H
+ATOM   7262  H2  TIP3W4236      -3.148   8.932  16.904  1.00  0.00      WT1  H
+ATOM   7263  OH2 TIP3W4245      15.451  14.865  -9.398  1.00  0.00      WT1  O
+ATOM   7264  H1  TIP3W4245      14.522  14.481  -9.376  1.00  0.00      WT1  H
+ATOM   7265  H2  TIP3W4245      15.473  15.217 -10.318  1.00  0.00      WT1  H
+ATOM   7266  OH2 TIP3W4246       4.519  20.254 -16.695  1.00  0.00      WT1  O
+ATOM   7267  H1  TIP3W4246       4.212  19.317 -16.700  1.00  0.00      WT1  H
+ATOM   7268  H2  TIP3W4246       4.584  20.474 -17.616  1.00  0.00      WT1  H
+ATOM   7269  OH2 TIP3W4247       4.771   3.625 -15.037  1.00  0.00      WT1  O
+ATOM   7270  H1  TIP3W4247       5.287   2.864 -14.674  1.00  0.00      WT1  H
+ATOM   7271  H2  TIP3W4247       4.943   3.560 -16.030  1.00  0.00      WT1  H
+ATOM   7272  OH2 TIP3W4248       1.559  11.589 -14.015  1.00  0.00      WT1  O
+ATOM   7273  H1  TIP3W4248       0.953  12.269 -14.308  1.00  0.00      WT1  H
+ATOM   7274  H2  TIP3W4248       2.468  11.952 -14.215  1.00  0.00      WT1  H
+ATOM   7275  OH2 TIP3W4249      19.299  10.972   0.086  1.00  0.00      WT1  O
+ATOM   7276  H1  TIP3W4249      19.755  11.297  -0.695  1.00  0.00      WT1  H
+ATOM   7277  H2  TIP3W4249      18.504  10.552  -0.241  1.00  0.00      WT1  H
+ATOM   7278  OH2 TIP3W4250      16.392  18.408   8.617  1.00  0.00      WT1  O
+ATOM   7279  H1  TIP3W4250      16.117  18.918   9.347  1.00  0.00      WT1  H
+ATOM   7280  H2  TIP3W4250      15.548  18.108   8.234  1.00  0.00      WT1  H
+ATOM   7281  OH2 TIP3W4251      14.464   3.386  -3.153  1.00  0.00      WT1  O
+ATOM   7282  H1  TIP3W4251      14.370   2.579  -3.712  1.00  0.00      WT1  H
+ATOM   7283  H2  TIP3W4251      13.920   3.153  -2.348  1.00  0.00      WT1  H
+ATOM   7284  OH2 TIP3W4252       5.542  21.637   9.756  1.00  0.00      WT1  O
+ATOM   7285  H1  TIP3W4252       5.322  20.882   9.107  1.00  0.00      WT1  H
+ATOM   7286  H2  TIP3W4252       6.461  21.484  10.000  1.00  0.00      WT1  H
+ATOM   7287  OH2 TIP3W4254       6.432  27.221  18.797  1.00  0.00      WT1  O
+ATOM   7288  H1  TIP3W4254       6.910  27.976  19.269  1.00  0.00      WT1  H
+ATOM   7289  H2  TIP3W4254       5.523  27.556  18.899  1.00  0.00      WT1  H
+ATOM   7290  OH2 TIP3W4255       4.887   8.000  18.667  1.00  0.00      WT1  O
+ATOM   7291  H1  TIP3W4255       4.842   7.340  17.949  1.00  0.00      WT1  H
+ATOM   7292  H2  TIP3W4255       5.253   8.789  18.267  1.00  0.00      WT1  H
+ATOM   7293  OH2 TIP3W4260      14.421   2.413  22.433  1.00  0.00      WT1  O
+ATOM   7294  H1  TIP3W4260      13.603   2.123  22.088  1.00  0.00      WT1  H
+ATOM   7295  H2  TIP3W4260      14.640   1.573  22.852  1.00  0.00      WT1  H
+ATOM   7296  OH2 TIP3W4262       7.018  15.722 -21.086  1.00  0.00      WT1  O
+ATOM   7297  H1  TIP3W4262       6.178  15.723 -20.590  1.00  0.00      WT1  H
+ATOM   7298  H2  TIP3W4262       7.057  16.688 -21.307  1.00  0.00      WT1  H
+ATOM   7299  OH2 TIP3W4264       4.771  17.368 -22.668  1.00  0.00      WT1  O
+ATOM   7300  H1  TIP3W4264       4.656  16.568 -23.172  1.00  0.00      WT1  H
+ATOM   7301  H2  TIP3W4264       5.531  17.734 -23.123  1.00  0.00      WT1  H
+ATOM   7302  OH2 TIP3W4266       9.030   6.692 -15.526  1.00  0.00      WT1  O
+ATOM   7303  H1  TIP3W4266       8.343   6.090 -15.272  1.00  0.00      WT1  H
+ATOM   7304  H2  TIP3W4266       9.362   6.890 -14.629  1.00  0.00      WT1  H
+ATOM   7305  OH2 TIP3W4267      -0.482  21.873 -21.839  1.00  0.00      WT1  O
+ATOM   7306  H1  TIP3W4267      -1.442  22.091 -21.752  1.00  0.00      WT1  H
+ATOM   7307  H2  TIP3W4267      -0.168  22.607 -22.336  1.00  0.00      WT1  H
+ATOM   7308  OH2 TIP3W4268      -2.068  11.176 -16.481  1.00  0.00      WT1  O
+ATOM   7309  H1  TIP3W4268      -2.770  11.123 -17.167  1.00  0.00      WT1  H
+ATOM   7310  H2  TIP3W4268      -2.169  10.299 -15.991  1.00  0.00      WT1  H
+ATOM   7311  OH2 TIP3W4269      13.610  22.442 -10.972  1.00  0.00      WT1  O
+ATOM   7312  H1  TIP3W4269      13.492  22.885 -11.827  1.00  0.00      WT1  H
+ATOM   7313  H2  TIP3W4269      14.565  22.250 -10.982  1.00  0.00      WT1  H
+ATOM   7314  OH2 TIP3W4270       5.197  14.873   6.695  1.00  0.00      WT1  O
+ATOM   7315  H1  TIP3W4270       5.177  14.557   7.620  1.00  0.00      WT1  H
+ATOM   7316  H2  TIP3W4270       6.075  14.672   6.388  1.00  0.00      WT1  H
+ATOM   7317  OH2 TIP3W4271       8.205  16.555   2.119  1.00  0.00      WT1  O
+ATOM   7318  H1  TIP3W4271       8.810  17.255   1.963  1.00  0.00      WT1  H
+ATOM   7319  H2  TIP3W4271       7.389  17.002   1.750  1.00  0.00      WT1  H
+ATOM   7320  OH2 TIP3W4272       9.223   9.615   5.730  1.00  0.00      WT1  O
+ATOM   7321  H1  TIP3W4272       8.724   8.901   6.215  1.00  0.00      WT1  H
+ATOM   7322  H2  TIP3W4272       9.936   9.166   5.223  1.00  0.00      WT1  H
+ATOM   7323  OH2 TIP3W4274       7.448  11.309   8.465  1.00  0.00      WT1  O
+ATOM   7324  H1  TIP3W4274       6.695  11.231   9.039  1.00  0.00      WT1  H
+ATOM   7325  H2  TIP3W4274       7.154  10.864   7.683  1.00  0.00      WT1  H
+ATOM   7326  OH2 TIP3W4275       4.147  19.563  19.374  1.00  0.00      WT1  O
+ATOM   7327  H1  TIP3W4275       3.384  18.999  19.345  1.00  0.00      WT1  H
+ATOM   7328  H2  TIP3W4275       4.118  19.967  18.500  1.00  0.00      WT1  H
+ATOM   7329  OH2 TIP3W4277       6.524  14.430  14.631  1.00  0.00      WT1  O
+ATOM   7330  H1  TIP3W4277       7.267  14.188  15.169  1.00  0.00      WT1  H
+ATOM   7331  H2  TIP3W4277       6.271  15.352  14.956  1.00  0.00      WT1  H
+ATOM   7332  OH2 TIP3W4278      -1.300 -11.165  17.876  1.00  0.00      WT1  O
+ATOM   7333  H1  TIP3W4278      -2.187 -10.909  18.147  1.00  0.00      WT1  H
+ATOM   7334  H2  TIP3W4278      -1.373 -11.660  17.081  1.00  0.00      WT1  H
+ATOM   7335  OH2 TIP3W4282      11.605   8.935 -19.004  1.00  0.00      WT1  O
+ATOM   7336  H1  TIP3W4282      10.993   9.212 -19.755  1.00  0.00      WT1  H
+ATOM   7337  H2  TIP3W4282      12.467   8.817 -19.353  1.00  0.00      WT1  H
+ATOM   7338  OH2 TIP3W4287     -10.445  -0.360  -9.988  1.00  0.00      WT1  O
+ATOM   7339  H1  TIP3W4287     -10.387   0.187 -10.857  1.00  0.00      WT1  H
+ATOM   7340  H2  TIP3W4287      -9.469  -0.259  -9.714  1.00  0.00      WT1  H
+ATOM   7341  OH2 TIP3W4288      14.822  16.665  -6.081  1.00  0.00      WT1  O
+ATOM   7342  H1  TIP3W4288      14.399  17.553  -6.374  1.00  0.00      WT1  H
+ATOM   7343  H2  TIP3W4288      14.037  16.268  -5.567  1.00  0.00      WT1  H
+ATOM   7344  OH2 TIP3W4289       1.883  29.461 -21.415  1.00  0.00      WT1  O
+ATOM   7345  H1  TIP3W4289       1.032  29.445 -21.827  1.00  0.00      WT1  H
+ATOM   7346  H2  TIP3W4289       2.102  28.441 -21.599  1.00  0.00      WT1  H
+ATOM   7347  OH2 TIP3W4290      -4.139  18.844 -11.189  1.00  0.00      WT1  O
+ATOM   7348  H1  TIP3W4290      -4.705  19.563 -11.556  1.00  0.00      WT1  H
+ATOM   7349  H2  TIP3W4290      -3.681  19.306 -10.427  1.00  0.00      WT1  H
+ATOM   7350  OH2 TIP3W4291       8.384  17.149   7.261  1.00  0.00      WT1  O
+ATOM   7351  H1  TIP3W4291       7.883  16.303   6.993  1.00  0.00      WT1  H
+ATOM   7352  H2  TIP3W4291       8.618  17.422   6.402  1.00  0.00      WT1  H
+ATOM   7353  OH2 TIP3W4292      21.932  17.224   3.361  1.00  0.00      WT1  O
+ATOM   7354  H1  TIP3W4292      22.466  16.864   4.047  1.00  0.00      WT1  H
+ATOM   7355  H2  TIP3W4292      21.123  17.414   3.759  1.00  0.00      WT1  H
+ATOM   7356  OH2 TIP3W4293      10.739  15.414  -1.084  1.00  0.00      WT1  O
+ATOM   7357  H1  TIP3W4293      10.377  16.269  -1.084  1.00  0.00      WT1  H
+ATOM   7358  H2  TIP3W4293      10.057  14.867  -1.558  1.00  0.00      WT1  H
+ATOM   7359  OH2 TIP3W4294      -9.175  11.184  12.888  1.00  0.00      WT1  O
+ATOM   7360  H1  TIP3W4294      -9.757  11.874  12.468  1.00  0.00      WT1  H
+ATOM   7361  H2  TIP3W4294      -8.893  11.650  13.674  1.00  0.00      WT1  H
+ATOM   7362  OH2 TIP3W4295      18.817  16.520   4.889  1.00  0.00      WT1  O
+ATOM   7363  H1  TIP3W4295      18.095  16.414   5.563  1.00  0.00      WT1  H
+ATOM   7364  H2  TIP3W4295      18.506  17.291   4.412  1.00  0.00      WT1  H
+ATOM   7365  OH2 TIP3W4296      -7.911  17.372   9.878  1.00  0.00      WT1  O
+ATOM   7366  H1  TIP3W4296      -8.044  16.489  10.304  1.00  0.00      WT1  H
+ATOM   7367  H2  TIP3W4296      -7.692  17.097   8.985  1.00  0.00      WT1  H
+ATOM   7368  OH2 TIP3W4297      14.326   9.720  -1.674  1.00  0.00      WT1  O
+ATOM   7369  H1  TIP3W4297      14.373   9.360  -2.518  1.00  0.00      WT1  H
+ATOM   7370  H2  TIP3W4297      13.359   9.728  -1.534  1.00  0.00      WT1  H
+ATOM   7371  OH2 TIP3W4298      14.358   3.318  16.710  1.00  0.00      WT1  O
+ATOM   7372  H1  TIP3W4298      13.957   3.816  17.452  1.00  0.00      WT1  H
+ATOM   7373  H2  TIP3W4298      15.242   3.115  17.056  1.00  0.00      WT1  H
+ATOM   7374  OH2 TIP3W4304      14.688   4.230 -16.479  1.00  0.00      WT1  O
+ATOM   7375  H1  TIP3W4304      13.764   4.602 -16.393  1.00  0.00      WT1  H
+ATOM   7376  H2  TIP3W4304      15.201   4.768 -15.887  1.00  0.00      WT1  H
+ATOM   7377  OH2 TIP3W4306      21.540   3.954 -20.572  1.00  0.00      WT1  O
+ATOM   7378  H1  TIP3W4306      20.702   4.410 -20.486  1.00  0.00      WT1  H
+ATOM   7379  H2  TIP3W4306      22.109   4.303 -19.834  1.00  0.00      WT1  H
+ATOM   7380  OH2 TIP3W4307      12.272   2.691 -17.565  1.00  0.00      WT1  O
+ATOM   7381  H1  TIP3W4307      11.491   3.055 -17.199  1.00  0.00      WT1  H
+ATOM   7382  H2  TIP3W4307      12.924   3.444 -17.805  1.00  0.00      WT1  H
+ATOM   7383  OH2 TIP3W4308      11.609  26.763 -22.912  1.00  0.00      WT1  O
+ATOM   7384  H1  TIP3W4308      11.272  26.753 -22.001  1.00  0.00      WT1  H
+ATOM   7385  H2  TIP3W4308      12.364  26.215 -22.869  1.00  0.00      WT1  H
+ATOM   7386  OH2 TIP3W4309       4.673  30.099 -18.970  1.00  0.00      WT1  O
+ATOM   7387  H1  TIP3W4309       4.817  29.861 -19.940  1.00  0.00      WT1  H
+ATOM   7388  H2  TIP3W4309       4.138  29.289 -18.674  1.00  0.00      WT1  H
+ATOM   7389  OH2 TIP3W4310      10.888  23.966   3.761  1.00  0.00      WT1  O
+ATOM   7390  H1  TIP3W4310      11.610  24.305   4.239  1.00  0.00      WT1  H
+ATOM   7391  H2  TIP3W4310      10.508  24.774   3.467  1.00  0.00      WT1  H
+ATOM   7392  OH2 TIP3W4311      10.356  13.863  -9.932  1.00  0.00      WT1  O
+ATOM   7393  H1  TIP3W4311       9.979  14.560  -9.421  1.00  0.00      WT1  H
+ATOM   7394  H2  TIP3W4311      11.330  13.955  -9.696  1.00  0.00      WT1  H
+ATOM   7395  OH2 TIP3W4312       1.971  18.346   0.184  1.00  0.00      WT1  O
+ATOM   7396  H1  TIP3W4312       1.440  17.982   0.865  1.00  0.00      WT1  H
+ATOM   7397  H2  TIP3W4312       2.855  18.166   0.568  1.00  0.00      WT1  H
+ATOM   7398  OH2 TIP3W4314      -2.111  18.015  12.515  1.00  0.00      WT1  O
+ATOM   7399  H1  TIP3W4314      -2.634  18.779  12.180  1.00  0.00      WT1  H
+ATOM   7400  H2  TIP3W4314      -2.792  17.353  12.708  1.00  0.00      WT1  H
+ATOM   7401  OH2 TIP3W4315      -0.307  -0.120   7.935  1.00  0.00      WT1  O
+ATOM   7402  H1  TIP3W4315      -1.159  -0.191   7.505  1.00  0.00      WT1  H
+ATOM   7403  H2  TIP3W4315      -0.245  -1.015   8.406  1.00  0.00      WT1  H
+ATOM   7404  OH2 TIP3W4316       9.049  23.400   8.370  1.00  0.00      WT1  O
+ATOM   7405  H1  TIP3W4316       8.648  22.648   7.965  1.00  0.00      WT1  H
+ATOM   7406  H2  TIP3W4316       8.543  23.547   9.200  1.00  0.00      WT1  H
+ATOM   7407  OH2 TIP3W4317      -2.834  19.576   7.335  1.00  0.00      WT1  O
+ATOM   7408  H1  TIP3W4317      -1.929  19.171   7.162  1.00  0.00      WT1  H
+ATOM   7409  H2  TIP3W4317      -2.895  20.385   6.867  1.00  0.00      WT1  H
+ATOM   7410  OH2 TIP3W4318      -0.187  20.006   8.726  1.00  0.00      WT1  O
+ATOM   7411  H1  TIP3W4318      -0.491  20.697   9.318  1.00  0.00      WT1  H
+ATOM   7412  H2  TIP3W4318      -0.238  19.194   9.230  1.00  0.00      WT1  H
+ATOM   7413  OH2 TIP3W4320      -0.489  24.903  17.492  1.00  0.00      WT1  O
+ATOM   7414  H1  TIP3W4320      -0.680  25.076  16.590  1.00  0.00      WT1  H
+ATOM   7415  H2  TIP3W4320      -1.317  24.427  17.813  1.00  0.00      WT1  H
+ATOM   7416  OH2 TIP3W4321       6.028  15.917 -18.338  1.00  0.00      WT1  O
+ATOM   7417  H1  TIP3W4321       6.540  15.809 -17.546  1.00  0.00      WT1  H
+ATOM   7418  H2  TIP3W4321       5.162  15.888 -18.021  1.00  0.00      WT1  H
+ATOM   7419  OH2 TIP3W4322      -8.125  21.487  21.699  1.00  0.00      WT1  O
+ATOM   7420  H1  TIP3W4322      -7.203  21.218  21.603  1.00  0.00      WT1  H
+ATOM   7421  H2  TIP3W4322      -8.234  21.315  22.644  1.00  0.00      WT1  H
+ATOM   7422  OH2 TIP3W4324      -4.343  21.024  22.618  1.00  0.00      WT1  O
+ATOM   7423  H1  TIP3W4324      -4.504  21.214  21.639  1.00  0.00      WT1  H
+ATOM   7424  H2  TIP3W4324      -4.165  21.907  22.971  1.00  0.00      WT1  H
+ATOM   7425  OH2 TIP3W4328       6.551   7.342 -17.534  1.00  0.00      WT1  O
+ATOM   7426  H1  TIP3W4328       7.177   7.404 -18.210  1.00  0.00      WT1  H
+ATOM   7427  H2  TIP3W4328       6.250   8.217 -17.469  1.00  0.00      WT1  H
+ATOM   7428  OH2 TIP3W4329      -2.924  27.853  -5.920  1.00  0.00      WT1  O
+ATOM   7429  H1  TIP3W4329      -3.901  28.009  -5.941  1.00  0.00      WT1  H
+ATOM   7430  H2  TIP3W4329      -2.818  26.912  -5.509  1.00  0.00      WT1  H
+ATOM   7431  OH2 TIP3W4330      -1.913  18.838 -20.441  1.00  0.00      WT1  O
+ATOM   7432  H1  TIP3W4330      -1.012  18.703 -20.804  1.00  0.00      WT1  H
+ATOM   7433  H2  TIP3W4330      -1.842  19.648 -19.944  1.00  0.00      WT1  H
+ATOM   7434  OH2 TIP3W4331      11.254  27.145   6.062  1.00  0.00      WT1  O
+ATOM   7435  H1  TIP3W4331      11.678  27.704   6.703  1.00  0.00      WT1  H
+ATOM   7436  H2  TIP3W4331      10.618  26.668   6.558  1.00  0.00      WT1  H
+ATOM   7437  OH2 TIP3W4332      10.099  28.764  -7.315  1.00  0.00      WT1  O
+ATOM   7438  H1  TIP3W4332      10.998  29.168  -7.380  1.00  0.00      WT1  H
+ATOM   7439  H2  TIP3W4332       9.754  29.248  -6.604  1.00  0.00      WT1  H
+ATOM   7440  OH2 TIP3W4333      -4.154  25.160   5.577  1.00  0.00      WT1  O
+ATOM   7441  H1  TIP3W4333      -3.237  25.062   5.289  1.00  0.00      WT1  H
+ATOM   7442  H2  TIP3W4333      -4.051  25.527   6.473  1.00  0.00      WT1  H
+ATOM   7443  OH2 TIP3W4334     -16.864  25.622   3.032  1.00  0.00      WT1  O
+ATOM   7444  H1  TIP3W4334     -16.615  26.003   3.819  1.00  0.00      WT1  H
+ATOM   7445  H2  TIP3W4334     -16.559  24.711   3.171  1.00  0.00      WT1  H
+ATOM   7446  OH2 TIP3W4335       0.465  29.531  15.273  1.00  0.00      WT1  O
+ATOM   7447  H1  TIP3W4335       1.336  29.651  14.953  1.00  0.00      WT1  H
+ATOM   7448  H2  TIP3W4335       0.632  28.979  16.098  1.00  0.00      WT1  H
+ATOM   7449  OH2 TIP3W4336      -8.156  15.646   3.372  1.00  0.00      WT1  O
+ATOM   7450  H1  TIP3W4336      -7.656  14.856   3.316  1.00  0.00      WT1  H
+ATOM   7451  H2  TIP3W4336      -8.700  15.667   2.565  1.00  0.00      WT1  H
+ATOM   7452  OH2 TIP3W4337      11.470   9.780  -1.495  1.00  0.00      WT1  O
+ATOM   7453  H1  TIP3W4337      11.341   9.773  -2.491  1.00  0.00      WT1  H
+ATOM   7454  H2  TIP3W4337      11.054  10.629  -1.235  1.00  0.00      WT1  H
+ATOM   7455  OH2 TIP3W4338       9.219  21.567   4.182  1.00  0.00      WT1  O
+ATOM   7456  H1  TIP3W4338       9.339  20.924   3.458  1.00  0.00      WT1  H
+ATOM   7457  H2  TIP3W4338       9.678  22.311   3.810  1.00  0.00      WT1  H
+ATOM   7458  OH2 TIP3W4339       1.963  16.860  12.440  1.00  0.00      WT1  O
+ATOM   7459  H1  TIP3W4339       2.141  17.353  13.267  1.00  0.00      WT1  H
+ATOM   7460  H2  TIP3W4339       2.203  15.904  12.601  1.00  0.00      WT1  H
+ATOM   7461  OH2 TIP3W4349       8.375  27.054  -4.853  1.00  0.00      WT1  O
+ATOM   7462  H1  TIP3W4349       8.007  26.957  -5.755  1.00  0.00      WT1  H
+ATOM   7463  H2  TIP3W4349       8.110  27.957  -4.654  1.00  0.00      WT1  H
+ATOM   7464  OH2 TIP3W4350      -0.128  25.290 -10.443  1.00  0.00      WT1  O
+ATOM   7465  H1  TIP3W4350       0.781  25.480 -10.134  1.00  0.00      WT1  H
+ATOM   7466  H2  TIP3W4350      -0.603  26.170 -10.492  1.00  0.00      WT1  H
+ATOM   7467  OH2 TIP3W4351      -1.816  29.284  -7.922  1.00  0.00      WT1  O
+ATOM   7468  H1  TIP3W4351      -2.232  28.689  -7.260  1.00  0.00      WT1  H
+ATOM   7469  H2  TIP3W4351      -1.789  30.145  -7.508  1.00  0.00      WT1  H
+ATOM   7470  OH2 TIP3W4352      -9.125  23.798 -10.847  1.00  0.00      WT1  O
+ATOM   7471  H1  TIP3W4352      -9.772  23.263 -11.356  1.00  0.00      WT1  H
+ATOM   7472  H2  TIP3W4352      -9.523  24.652 -10.791  1.00  0.00      WT1  H
+ATOM   7473  OH2 TIP3W4353       3.051  17.696 -11.449  1.00  0.00      WT1  O
+ATOM   7474  H1  TIP3W4353       2.775  16.976 -12.056  1.00  0.00      WT1  H
+ATOM   7475  H2  TIP3W4353       3.518  17.231 -10.699  1.00  0.00      WT1  H
+ATOM   7476  OH2 TIP3W4354       5.097  12.411  13.070  1.00  0.00      WT1  O
+ATOM   7477  H1  TIP3W4354       4.447  11.639  13.171  1.00  0.00      WT1  H
+ATOM   7478  H2  TIP3W4354       5.305  12.697  14.000  1.00  0.00      WT1  H
+ATOM   7479  OH2 TIP3W4355     -13.332  25.869   4.564  1.00  0.00      WT1  O
+ATOM   7480  H1  TIP3W4355     -13.440  26.822   4.689  1.00  0.00      WT1  H
+ATOM   7481  H2  TIP3W4355     -12.397  25.864   4.325  1.00  0.00      WT1  H
+ATOM   7482  OH2 TIP3W4356       0.798 -26.010  -3.788  1.00  0.00      WT1  O
+ATOM   7483  H1  TIP3W4356       0.895 -25.875  -2.865  1.00  0.00      WT1  H
+ATOM   7484  H2  TIP3W4356      -0.075 -26.463  -3.776  1.00  0.00      WT1  H
+ATOM   7485  OH2 TIP3W4357     -15.525  30.556  -7.785  1.00  0.00      WT1  O
+ATOM   7486  H1  TIP3W4357     -15.424  30.456  -6.826  1.00  0.00      WT1  H
+ATOM   7487  H2  TIP3W4357     -15.216  29.734  -8.140  1.00  0.00      WT1  H
+ATOM   7488  OH2 TIP3W4358      13.263  18.365   9.574  1.00  0.00      WT1  O
+ATOM   7489  H1  TIP3W4358      12.814  18.468  10.422  1.00  0.00      WT1  H
+ATOM   7490  H2  TIP3W4358      12.957  17.507   9.223  1.00  0.00      WT1  H
+ATOM   7491  OH2 TIP3W4359       6.253  18.283   4.983  1.00  0.00      WT1  O
+ATOM   7492  H1  TIP3W4359       5.533  18.851   5.267  1.00  0.00      WT1  H
+ATOM   7493  H2  TIP3W4359       5.733  17.459   4.688  1.00  0.00      WT1  H
+ATOM   7494  OH2 TIP3W4360       1.044  17.705  22.669  1.00  0.00      WT1  O
+ATOM   7495  H1  TIP3W4360       0.672  18.626  22.716  1.00  0.00      WT1  H
+ATOM   7496  H2  TIP3W4360       0.608  17.356  21.944  1.00  0.00      WT1  H
+ATOM   7497  OH2 TIP3W4361      12.191  17.281  19.711  1.00  0.00      WT1  O
+ATOM   7498  H1  TIP3W4361      12.461  16.464  20.125  1.00  0.00      WT1  H
+ATOM   7499  H2  TIP3W4361      11.274  17.085  19.428  1.00  0.00      WT1  H
+ATOM   7500  OH2 TIP3W4362       3.065  31.789  15.484  1.00  0.00      WT1  O
+ATOM   7501  H1  TIP3W4362       3.625  31.023  15.394  1.00  0.00      WT1  H
+ATOM   7502  H2  TIP3W4362       3.024  32.018  16.453  1.00  0.00      WT1  H
+ATOM   7503  OH2 TIP3W4363      -7.020  30.611 -20.064  1.00  0.00      WT1  O
+ATOM   7504  H1  TIP3W4363      -7.216  31.209 -20.808  1.00  0.00      WT1  H
+ATOM   7505  H2  TIP3W4363      -7.910  30.173 -20.022  1.00  0.00      WT1  H
+ATOM   7506  OH2 TIP3W4371       7.923  23.943   5.442  1.00  0.00      WT1  O
+ATOM   7507  H1  TIP3W4371       7.141  23.676   5.939  1.00  0.00      WT1  H
+ATOM   7508  H2  TIP3W4371       8.336  23.121   5.128  1.00  0.00      WT1  H
+ATOM   7509  OH2 TIP3W4373       3.130  22.786  -9.860  1.00  0.00      WT1  O
+ATOM   7510  H1  TIP3W4373       3.570  22.079 -10.359  1.00  0.00      WT1  H
+ATOM   7511  H2  TIP3W4373       3.781  23.496  -9.736  1.00  0.00      WT1  H
+ATOM   7512  OH2 TIP3W4375       4.178  30.887   0.555  1.00  0.00      WT1  O
+ATOM   7513  H1  TIP3W4375       5.179  30.936   0.413  1.00  0.00      WT1  H
+ATOM   7514  H2  TIP3W4375       4.022  29.963   0.652  1.00  0.00      WT1  H
+ATOM   7515  OH2 TIP3W4377     -16.048  22.617   4.533  1.00  0.00      WT1  O
+ATOM   7516  H1  TIP3W4377     -15.173  22.336   4.342  1.00  0.00      WT1  H
+ATOM   7517  H2  TIP3W4377     -16.524  22.077   3.834  1.00  0.00      WT1  H
+ATOM   7518  OH2 TIP3W4378     -12.241  31.336  21.564  1.00  0.00      WT1  O
+ATOM   7519  H1  TIP3W4378     -12.077  31.356  22.486  1.00  0.00      WT1  H
+ATOM   7520  H2  TIP3W4378     -11.848  30.518  21.313  1.00  0.00      WT1  H
+ATOM   7521  OH2 TIP3W4379      -8.920  15.702  15.084  1.00  0.00      WT1  O
+ATOM   7522  H1  TIP3W4379      -9.007  16.079  15.974  1.00  0.00      WT1  H
+ATOM   7523  H2  TIP3W4379      -8.672  16.534  14.644  1.00  0.00      WT1  H
+ATOM   7524  OH2 TIP3W4380      -4.550 -30.469   0.997  1.00  0.00      WT1  O
+ATOM   7525  H1  TIP3W4380      -3.814 -30.488   1.635  1.00  0.00      WT1  H
+ATOM   7526  H2  TIP3W4380      -4.163 -30.952   0.269  1.00  0.00      WT1  H
+ATOM   7527  OH2 TIP3W4382      -8.529 -29.361  18.159  1.00  0.00      WT1  O
+ATOM   7528  H1  TIP3W4382      -7.945 -29.525  17.351  1.00  0.00      WT1  H
+ATOM   7529  H2  TIP3W4382      -8.360 -30.129  18.756  1.00  0.00      WT1  H
+ATOM   7530  OH2 TIP3W4383      -9.215  19.118   5.796  1.00  0.00      WT1  O
+ATOM   7531  H1  TIP3W4383      -9.733  18.366   5.476  1.00  0.00      WT1  H
+ATOM   7532  H2  TIP3W4383      -8.328  18.678   5.906  1.00  0.00      WT1  H
+ATOM   7533  OH2 TIP3W4387       1.211  20.621 -18.355  1.00  0.00      WT1  O
+ATOM   7534  H1  TIP3W4387       1.609  21.393 -17.991  1.00  0.00      WT1  H
+ATOM   7535  H2  TIP3W4387       1.653  20.454 -19.221  1.00  0.00      WT1  H
+ATOM   7536  OH2 TIP3W4391      -9.762  28.047 -13.704  1.00  0.00      WT1  O
+ATOM   7537  H1  TIP3W4391     -10.576  28.617 -13.776  1.00  0.00      WT1  H
+ATOM   7538  H2  TIP3W4391      -9.045  28.686 -13.505  1.00  0.00      WT1  H
+ATOM   7539  OH2 TIP3W4392      -4.549  31.896 -20.116  1.00  0.00      WT1  O
+ATOM   7540  H1  TIP3W4392      -5.407  31.522 -19.987  1.00  0.00      WT1  H
+ATOM   7541  H2  TIP3W4392      -4.111  31.189 -20.664  1.00  0.00      WT1  H
+ATOM   7542  OH2 TIP3W4393       9.561  28.695 -10.356  1.00  0.00      WT1  O
+ATOM   7543  H1  TIP3W4393       9.342  28.427  -9.395  1.00  0.00      WT1  H
+ATOM   7544  H2  TIP3W4393       8.829  29.267 -10.642  1.00  0.00      WT1  H
+ATOM   7545  OH2 TIP3W4394       0.814 -24.015 -12.891  1.00  0.00      WT1  O
+ATOM   7546  H1  TIP3W4394       1.592 -24.581 -12.905  1.00  0.00      WT1  H
+ATOM   7547  H2  TIP3W4394       0.422 -24.186 -11.976  1.00  0.00      WT1  H
+ATOM   7548  OH2 TIP3W4395      -3.791  24.524  -7.662  1.00  0.00      WT1  O
+ATOM   7549  H1  TIP3W4395      -3.405  24.192  -8.464  1.00  0.00      WT1  H
+ATOM   7550  H2  TIP3W4395      -4.433  23.868  -7.473  1.00  0.00      WT1  H
+ATOM   7551  OH2 TIP3W4396       2.586 -24.598   6.300  1.00  0.00      WT1  O
+ATOM   7552  H1  TIP3W4396       2.590 -23.941   6.992  1.00  0.00      WT1  H
+ATOM   7553  H2  TIP3W4396       2.949 -24.110   5.549  1.00  0.00      WT1  H
+ATOM   7554  OH2 TIP3W4397       8.534  31.381   6.326  1.00  0.00      WT1  O
+ATOM   7555  H1  TIP3W4397       8.825  30.585   6.774  1.00  0.00      WT1  H
+ATOM   7556  H2  TIP3W4397       8.789  32.037   6.990  1.00  0.00      WT1  H
+ATOM   7557  OH2 TIP3W4398      -3.701  25.132   9.521  1.00  0.00      WT1  O
+ATOM   7558  H1  TIP3W4398      -4.347  24.602   8.926  1.00  0.00      WT1  H
+ATOM   7559  H2  TIP3W4398      -3.096  25.429   8.951  1.00  0.00      WT1  H
+ATOM   7560  OH2 TIP3W4400       8.078  21.606  16.301  1.00  0.00      WT1  O
+ATOM   7561  H1  TIP3W4400       8.850  21.400  15.718  1.00  0.00      WT1  H
+ATOM   7562  H2  TIP3W4400       8.009  22.595  16.294  1.00  0.00      WT1  H
+ATOM   7563  OH2 TIP3W4401      -3.926 -24.345  16.525  1.00  0.00      WT1  O
+ATOM   7564  H1  TIP3W4401      -3.315 -25.075  16.614  1.00  0.00      WT1  H
+ATOM   7565  H2  TIP3W4401      -3.404 -23.681  17.076  1.00  0.00      WT1  H
+ATOM   7566  OH2 TIP3W4402      -6.532  30.030  17.552  1.00  0.00      WT1  O
+ATOM   7567  H1  TIP3W4402      -5.564  29.842  17.522  1.00  0.00      WT1  H
+ATOM   7568  H2  TIP3W4402      -6.828  29.823  18.462  1.00  0.00      WT1  H
+ATOM   7569  OH2 TIP3W4404      10.156 -28.037  20.789  1.00  0.00      WT1  O
+ATOM   7570  H1  TIP3W4404      10.859 -28.257  21.421  1.00  0.00      WT1  H
+ATOM   7571  H2  TIP3W4404       9.624 -28.857  20.806  1.00  0.00      WT1  H
+ATOM   7572  OH2 TIP3W4406      17.707  19.603  18.752  1.00  0.00      WT1  O
+ATOM   7573  H1  TIP3W4406      16.967  20.039  19.274  1.00  0.00      WT1  H
+ATOM   7574  H2  TIP3W4406      18.166  19.100  19.402  1.00  0.00      WT1  H
+ATOM   7575  OH2 TIP3W4407     -12.225 -26.966  22.871  1.00  0.00      WT1  O
+ATOM   7576  H1  TIP3W4407     -11.985 -27.185  21.921  1.00  0.00      WT1  H
+ATOM   7577  H2  TIP3W4407     -12.916 -27.656  23.053  1.00  0.00      WT1  H
+ATOM   7578  OH2 TIP3W4411      17.404  29.429 -22.409  1.00  0.00      WT1  O
+ATOM   7579  H1  TIP3W4411      17.038  29.801 -21.621  1.00  0.00      WT1  H
+ATOM   7580  H2  TIP3W4411      18.308  29.767 -22.333  1.00  0.00      WT1  H
+ATOM   7581  OH2 TIP3W4413       9.543  22.422   1.297  1.00  0.00      WT1  O
+ATOM   7582  H1  TIP3W4413       9.434  21.504   1.116  1.00  0.00      WT1  H
+ATOM   7583  H2  TIP3W4413      10.355  22.559   0.898  1.00  0.00      WT1  H
+ATOM   7584  OH2 TIP3W4414       7.746 -27.715 -19.146  1.00  0.00      WT1  O
+ATOM   7585  H1  TIP3W4414       8.307 -28.467 -18.798  1.00  0.00      WT1  H
+ATOM   7586  H2  TIP3W4414       6.967 -27.583 -18.563  1.00  0.00      WT1  H
+ATOM   7587  OH2 TIP3W4417       2.546 -19.252  -4.356  1.00  0.00      WT1  O
+ATOM   7588  H1  TIP3W4417       2.113 -18.341  -4.474  1.00  0.00      WT1  H
+ATOM   7589  H2  TIP3W4417       2.224 -19.530  -3.479  1.00  0.00      WT1  H
+ATOM   7590  OH2 TIP3W4418      16.789  24.087  11.166  1.00  0.00      WT1  O
+ATOM   7591  H1  TIP3W4418      16.979  25.021  11.162  1.00  0.00      WT1  H
+ATOM   7592  H2  TIP3W4418      17.045  23.738  10.225  1.00  0.00      WT1  H
+ATOM   7593  OH2 TIP3W4419       2.917 -29.654  -6.229  1.00  0.00      WT1  O
+ATOM   7594  H1  TIP3W4419       2.419 -28.813  -6.275  1.00  0.00      WT1  H
+ATOM   7595  H2  TIP3W4419       3.315 -29.625  -7.108  1.00  0.00      WT1  H
+ATOM   7596  OH2 TIP3W4421       6.903 -27.633   8.137  1.00  0.00      WT1  O
+ATOM   7597  H1  TIP3W4421       7.782 -27.667   8.539  1.00  0.00      WT1  H
+ATOM   7598  H2  TIP3W4421       6.875 -27.023   7.335  1.00  0.00      WT1  H
+ATOM   7599  OH2 TIP3W4422      15.587 -29.277   9.420  1.00  0.00      WT1  O
+ATOM   7600  H1  TIP3W4422      16.362 -29.253   9.991  1.00  0.00      WT1  H
+ATOM   7601  H2  TIP3W4422      15.338 -28.333   9.324  1.00  0.00      WT1  H
+ATOM   7602  OH2 TIP3W4423       4.819  29.759  16.638  1.00  0.00      WT1  O
+ATOM   7603  H1  TIP3W4423       5.586  29.753  16.036  1.00  0.00      WT1  H
+ATOM   7604  H2  TIP3W4423       4.596  28.808  16.661  1.00  0.00      WT1  H
+ATOM   7605  OH2 TIP3W4424      20.562  26.858   8.621  1.00  0.00      WT1  O
+ATOM   7606  H1  TIP3W4424      20.369  27.779   8.737  1.00  0.00      WT1  H
+ATOM   7607  H2  TIP3W4424      20.510  26.770   7.659  1.00  0.00      WT1  H
+ATOM   7608  OH2 TIP3W4425     -14.634  26.498   9.758  1.00  0.00      WT1  O
+ATOM   7609  H1  TIP3W4425     -13.797  25.974   9.792  1.00  0.00      WT1  H
+ATOM   7610  H2  TIP3W4425     -14.440  27.140   9.095  1.00  0.00      WT1  H
+ATOM   7611  OH2 TIP3W4432      12.631 -13.929 -12.593  1.00  0.00      WT1  O
+ATOM   7612  H1  TIP3W4432      11.891 -13.400 -12.933  1.00  0.00      WT1  H
+ATOM   7613  H2  TIP3W4432      13.061 -14.316 -13.423  1.00  0.00      WT1  H
+ATOM   7614  OH2 TIP3W4434      14.111 -26.898 -16.037  1.00  0.00      WT1  O
+ATOM   7615  H1  TIP3W4434      13.505 -27.603 -15.800  1.00  0.00      WT1  H
+ATOM   7616  H2  TIP3W4434      14.248 -26.440 -15.204  1.00  0.00      WT1  H
+ATOM   7617  OH2 TIP3W4435      12.101  25.790  -3.692  1.00  0.00      WT1  O
+ATOM   7618  H1  TIP3W4435      12.417  25.927  -4.630  1.00  0.00      WT1  H
+ATOM   7619  H2  TIP3W4435      12.888  25.664  -3.173  1.00  0.00      WT1  H
+ATOM   7620  OH2 TIP3W4437       7.069 -23.735 -21.670  1.00  0.00      WT1  O
+ATOM   7621  H1  TIP3W4437       7.176 -23.780 -20.703  1.00  0.00      WT1  H
+ATOM   7622  H2  TIP3W4437       6.628 -22.896 -21.875  1.00  0.00      WT1  H
+ATOM   7623  OH2 TIP3W4438      10.993 -14.123  -3.633  1.00  0.00      WT1  O
+ATOM   7624  H1  TIP3W4438      11.514 -13.371  -3.210  1.00  0.00      WT1  H
+ATOM   7625  H2  TIP3W4438      11.460 -14.889  -3.358  1.00  0.00      WT1  H
+ATOM   7626  OH2 TIP3W4439      11.704  24.140   9.711  1.00  0.00      WT1  O
+ATOM   7627  H1  TIP3W4439      12.253  24.015   8.908  1.00  0.00      WT1  H
+ATOM   7628  H2  TIP3W4439      10.792  23.907   9.387  1.00  0.00      WT1  H
+ATOM   7629  OH2 TIP3W4440      20.568  24.014  -0.004  1.00  0.00      WT1  O
+ATOM   7630  H1  TIP3W4440      21.347  24.100   0.529  1.00  0.00      WT1  H
+ATOM   7631  H2  TIP3W4440      19.946  23.635   0.644  1.00  0.00      WT1  H
+ATOM   7632  OH2 TIP3W4441      14.344 -29.933   6.890  1.00  0.00      WT1  O
+ATOM   7633  H1  TIP3W4441      14.733 -29.718   7.749  1.00  0.00      WT1  H
+ATOM   7634  H2  TIP3W4441      14.902 -30.670   6.504  1.00  0.00      WT1  H
+ATOM   7635  OH2 TIP3W4442       9.476 -23.049   5.752  1.00  0.00      WT1  O
+ATOM   7636  H1  TIP3W4442       8.812 -23.596   6.253  1.00  0.00      WT1  H
+ATOM   7637  H2  TIP3W4442      10.079 -22.827   6.478  1.00  0.00      WT1  H
+ATOM   7638  OH2 TIP3W4443      12.580 -19.910  13.200  1.00  0.00      WT1  O
+ATOM   7639  H1  TIP3W4443      13.226 -19.180  12.970  1.00  0.00      WT1  H
+ATOM   7640  H2  TIP3W4443      12.339 -19.789  14.094  1.00  0.00      WT1  H
+ATOM   7641  OH2 TIP3W4446      10.906 -13.789  17.165  1.00  0.00      WT1  O
+ATOM   7642  H1  TIP3W4446      10.354 -13.068  16.885  1.00  0.00      WT1  H
+ATOM   7643  H2  TIP3W4446      10.253 -14.451  17.452  1.00  0.00      WT1  H
+ATOM   7644  OH2 TIP3W4450      16.759  29.865  21.808  1.00  0.00      WT1  O
+ATOM   7645  H1  TIP3W4450      16.502  30.637  21.234  1.00  0.00      WT1  H
+ATOM   7646  H2  TIP3W4450      16.564  30.167  22.652  1.00  0.00      WT1  H
+ATOM   7647  OH2 TIP3W4452      10.175  23.622 -19.720  1.00  0.00      WT1  O
+ATOM   7648  H1  TIP3W4452       9.645  24.132 -20.328  1.00  0.00      WT1  H
+ATOM   7649  H2  TIP3W4452      10.437  22.876 -20.237  1.00  0.00      WT1  H
+ATOM   7650  OH2 TIP3W4453      21.520 -25.835 -14.258  1.00  0.00      WT1  O
+ATOM   7651  H1  TIP3W4453      21.203 -25.090 -14.755  1.00  0.00      WT1  H
+ATOM   7652  H2  TIP3W4453      22.066 -26.344 -14.900  1.00  0.00      WT1  H
+ATOM   7653  OH2 TIP3W4455       4.859 -27.606 -17.901  1.00  0.00      WT1  O
+ATOM   7654  H1  TIP3W4455       4.890 -28.424 -17.357  1.00  0.00      WT1  H
+ATOM   7655  H2  TIP3W4455       4.460 -26.947 -17.333  1.00  0.00      WT1  H
+ATOM   7656  OH2 TIP3W4456       7.165 -20.690   5.643  1.00  0.00      WT1  O
+ATOM   7657  H1  TIP3W4456       6.835 -20.832   4.709  1.00  0.00      WT1  H
+ATOM   7658  H2  TIP3W4456       6.619 -19.913   5.873  1.00  0.00      WT1  H
+ATOM   7659  OH2 TIP3W4457      13.576  -4.533 -10.215  1.00  0.00      WT1  O
+ATOM   7660  H1  TIP3W4457      14.468  -4.765  -9.994  1.00  0.00      WT1  H
+ATOM   7661  H2  TIP3W4457      13.198  -5.347 -10.275  1.00  0.00      WT1  H
+ATOM   7662  OH2 TIP3W4460      18.247 -13.708   8.771  1.00  0.00      WT1  O
+ATOM   7663  H1  TIP3W4460      17.483 -13.132   9.051  1.00  0.00      WT1  H
+ATOM   7664  H2  TIP3W4460      18.061 -13.986   7.836  1.00  0.00      WT1  H
+ATOM   7665  OH2 TIP3W4461       9.032 -29.074  -2.668  1.00  0.00      WT1  O
+ATOM   7666  H1  TIP3W4461       8.556 -28.301  -2.268  1.00  0.00      WT1  H
+ATOM   7667  H2  TIP3W4461       9.639 -28.681  -3.316  1.00  0.00      WT1  H
+ATOM   7668  OH2 TIP3W4462      11.448 -21.940   7.331  1.00  0.00      WT1  O
+ATOM   7669  H1  TIP3W4462      12.405 -22.051   7.106  1.00  0.00      WT1  H
+ATOM   7670  H2  TIP3W4462      11.503 -21.242   8.081  1.00  0.00      WT1  H
+ATOM   7671  OH2 TIP3W4463      17.734 -27.423  17.090  1.00  0.00      WT1  O
+ATOM   7672  H1  TIP3W4463      16.824 -27.879  17.079  1.00  0.00      WT1  H
+ATOM   7673  H2  TIP3W4463      18.338 -28.176  17.220  1.00  0.00      WT1  H
+ATOM   7674  OH2 TIP3W4465      15.321 -24.757   6.842  1.00  0.00      WT1  O
+ATOM   7675  H1  TIP3W4465      14.876 -23.920   6.981  1.00  0.00      WT1  H
+ATOM   7676  H2  TIP3W4465      14.925 -24.940   5.965  1.00  0.00      WT1  H
+ATOM   7677  OH2 TIP3W4466      15.967 -25.718   2.175  1.00  0.00      WT1  O
+ATOM   7678  H1  TIP3W4466      15.522 -26.356   1.545  1.00  0.00      WT1  H
+ATOM   7679  H2  TIP3W4466      16.526 -26.282   2.759  1.00  0.00      WT1  H
+ATOM   7680  OH2 TIP3W4469      -1.345 -22.636  20.614  1.00  0.00      WT1  O
+ATOM   7681  H1  TIP3W4469      -1.199 -23.060  21.487  1.00  0.00      WT1  H
+ATOM   7682  H2  TIP3W4469      -1.618 -21.729  20.856  1.00  0.00      WT1  H
+ATOM   7683  OH2 TIP3W4470      10.367 -16.211  22.574  1.00  0.00      WT1  O
+ATOM   7684  H1  TIP3W4470      10.253 -16.818  21.863  1.00  0.00      WT1  H
+ATOM   7685  H2  TIP3W4470       9.560 -16.444  23.068  1.00  0.00      WT1  H
+ATOM   7686  OH2 TIP3W4473      14.745 -19.724 -21.776  1.00  0.00      WT1  O
+ATOM   7687  H1  TIP3W4473      14.287 -19.802 -22.614  1.00  0.00      WT1  H
+ATOM   7688  H2  TIP3W4473      14.918 -18.729 -21.730  1.00  0.00      WT1  H
+ATOM   7689  OH2 TIP3W4474      10.664   0.158 -16.059  1.00  0.00      WT1  O
+ATOM   7690  H1  TIP3W4474      10.754  -0.784 -15.841  1.00  0.00      WT1  H
+ATOM   7691  H2  TIP3W4474      10.121   0.515 -15.382  1.00  0.00      WT1  H
+ATOM   7692  OH2 TIP3W4477      11.380 -26.835 -18.469  1.00  0.00      WT1  O
+ATOM   7693  H1  TIP3W4477      12.174 -26.998 -18.990  1.00  0.00      WT1  H
+ATOM   7694  H2  TIP3W4477      11.007 -27.733 -18.155  1.00  0.00      WT1  H
+ATOM   7695  OH2 TIP3W4479       9.763 -20.391 -11.742  1.00  0.00      WT1  O
+ATOM   7696  H1  TIP3W4479       9.066 -20.790 -11.165  1.00  0.00      WT1  H
+ATOM   7697  H2  TIP3W4479      10.563 -20.481 -11.190  1.00  0.00      WT1  H
+ATOM   7698  OH2 TIP3W4482       3.102 -20.948  17.936  1.00  0.00      WT1  O
+ATOM   7699  H1  TIP3W4482       2.652 -21.510  18.498  1.00  0.00      WT1  H
+ATOM   7700  H2  TIP3W4482       3.182 -21.501  17.174  1.00  0.00      WT1  H
+ATOM   7701  OH2 TIP3W4483      15.971 -11.853  12.422  1.00  0.00      WT1  O
+ATOM   7702  H1  TIP3W4483      15.346 -11.640  11.702  1.00  0.00      WT1  H
+ATOM   7703  H2  TIP3W4483      16.298 -11.012  12.692  1.00  0.00      WT1  H
+ATOM   7704  OH2 TIP3W4485      -3.582 -30.527   9.591  1.00  0.00      WT1  O
+ATOM   7705  H1  TIP3W4485      -4.157 -30.650   8.787  1.00  0.00      WT1  H
+ATOM   7706  H2  TIP3W4485      -3.285 -31.414   9.816  1.00  0.00      WT1  H
+ATOM   7707  OH2 TIP3W4488       4.058  28.549  19.406  1.00  0.00      WT1  O
+ATOM   7708  H1  TIP3W4488       4.532  29.022  18.739  1.00  0.00      WT1  H
+ATOM   7709  H2  TIP3W4488       3.182  28.978  19.418  1.00  0.00      WT1  H
+ATOM   7710  OH2 TIP3W4492      14.740  26.503 -22.160  1.00  0.00      WT1  O
+ATOM   7711  H1  TIP3W4492      15.257  26.041 -22.792  1.00  0.00      WT1  H
+ATOM   7712  H2  TIP3W4492      14.317  25.850 -21.727  1.00  0.00      WT1  H
+ATOM   7713  OH2 TIP3W4496      10.441 -10.000 -10.635  1.00  0.00      WT1  O
+ATOM   7714  H1  TIP3W4496      10.254 -10.834 -11.127  1.00  0.00      WT1  H
+ATOM   7715  H2  TIP3W4496      10.809  -9.435 -11.315  1.00  0.00      WT1  H
+ATOM   7716  OH2 TIP3W4497      -1.109   6.322 -11.497  1.00  0.00      WT1  O
+ATOM   7717  H1  TIP3W4497      -1.128   6.433 -12.488  1.00  0.00      WT1  H
+ATOM   7718  H2  TIP3W4497      -1.644   5.497 -11.305  1.00  0.00      WT1  H
+ATOM   7719  OH2 TIP3W4498       0.953 -16.740   8.228  1.00  0.00      WT1  O
+ATOM   7720  H1  TIP3W4498       1.726 -16.163   8.251  1.00  0.00      WT1  H
+ATOM   7721  H2  TIP3W4498       0.381 -16.145   7.760  1.00  0.00      WT1  H
+ATOM   7722  OH2 TIP3W4499      14.612 -17.963  -7.369  1.00  0.00      WT1  O
+ATOM   7723  H1  TIP3W4499      14.167 -17.680  -6.517  1.00  0.00      WT1  H
+ATOM   7724  H2  TIP3W4499      15.433 -17.503  -7.390  1.00  0.00      WT1  H
+ATOM   7725  OH2 TIP3W4500      16.062 -21.472 -19.985  1.00  0.00      WT1  O
+ATOM   7726  H1  TIP3W4500      15.627 -20.898 -20.656  1.00  0.00      WT1  H
+ATOM   7727  H2  TIP3W4500      15.527 -21.520 -19.186  1.00  0.00      WT1  H
+ATOM   7728  OH2 TIP3W4501      -7.904 -21.073  -8.806  1.00  0.00      WT1  O
+ATOM   7729  H1  TIP3W4501      -7.350 -20.466  -9.318  1.00  0.00      WT1  H
+ATOM   7730  H2  TIP3W4501      -8.320 -21.724  -9.431  1.00  0.00      WT1  H
+ATOM   7731  OH2 TIP3W4503       1.649  -3.936  11.341  1.00  0.00      WT1  O
+ATOM   7732  H1  TIP3W4503       0.913  -4.303  11.783  1.00  0.00      WT1  H
+ATOM   7733  H2  TIP3W4503       2.184  -3.913  12.162  1.00  0.00      WT1  H
+ATOM   7734  OH2 TIP3W4504       8.766 -22.495  17.116  1.00  0.00      WT1  O
+ATOM   7735  H1  TIP3W4504       7.803 -22.687  17.235  1.00  0.00      WT1  H
+ATOM   7736  H2  TIP3W4504       8.762 -21.581  16.850  1.00  0.00      WT1  H
+ATOM   7737  OH2 TIP3W4505       2.566 -23.460  22.107  1.00  0.00      WT1  O
+ATOM   7738  H1  TIP3W4505       2.507 -23.768  21.192  1.00  0.00      WT1  H
+ATOM   7739  H2  TIP3W4505       2.111 -24.195  22.621  1.00  0.00      WT1  H
+ATOM   7740  OH2 TIP3W4506       7.678 -15.769  15.967  1.00  0.00      WT1  O
+ATOM   7741  H1  TIP3W4506       7.917 -15.953  16.876  1.00  0.00      WT1  H
+ATOM   7742  H2  TIP3W4506       7.796 -16.577  15.538  1.00  0.00      WT1  H
+ATOM   7743  OH2 TIP3W4507       2.121 -24.184  19.401  1.00  0.00      WT1  O
+ATOM   7744  H1  TIP3W4507       1.392 -24.267  18.785  1.00  0.00      WT1  H
+ATOM   7745  H2  TIP3W4507       2.855 -24.438  18.899  1.00  0.00      WT1  H
+ATOM   7746  OH2 TIP3W4508      -4.876 -11.814  21.596  1.00  0.00      WT1  O
+ATOM   7747  H1  TIP3W4508      -5.653 -12.052  21.072  1.00  0.00      WT1  H
+ATOM   7748  H2  TIP3W4508      -5.284 -11.661  22.516  1.00  0.00      WT1  H
+ATOM   7749  OH2 TIP3W4509       6.094 -25.990  12.259  1.00  0.00      WT1  O
+ATOM   7750  H1  TIP3W4509       6.702 -25.351  12.573  1.00  0.00      WT1  H
+ATOM   7751  H2  TIP3W4509       5.939 -26.560  13.046  1.00  0.00      WT1  H
+ATOM   7752  OH2 TIP3W4513      14.100 -16.944 -17.675  1.00  0.00      WT1  O
+ATOM   7753  H1  TIP3W4513      13.321 -17.430 -17.618  1.00  0.00      WT1  H
+ATOM   7754  H2  TIP3W4513      14.464 -17.348 -18.533  1.00  0.00      WT1  H
+ATOM   7755  OH2 TIP3W4515     -10.172 -23.403  -9.285  1.00  0.00      WT1  O
+ATOM   7756  H1  TIP3W4515     -11.063 -23.476  -9.010  1.00  0.00      WT1  H
+ATOM   7757  H2  TIP3W4515     -10.211 -22.641  -9.908  1.00  0.00      WT1  H
+ATOM   7758  OH2 TIP3W4516       3.362  -7.225 -15.799  1.00  0.00      WT1  O
+ATOM   7759  H1  TIP3W4516       3.411  -7.537 -16.708  1.00  0.00      WT1  H
+ATOM   7760  H2  TIP3W4516       2.647  -7.773 -15.324  1.00  0.00      WT1  H
+ATOM   7761  OH2 TIP3W4518      15.560  -3.963 -15.870  1.00  0.00      WT1  O
+ATOM   7762  H1  TIP3W4518      16.236  -4.129 -16.513  1.00  0.00      WT1  H
+ATOM   7763  H2  TIP3W4518      15.712  -3.053 -15.501  1.00  0.00      WT1  H
+ATOM   7764  OH2 TIP3W4519      -3.515 -15.129 -21.813  1.00  0.00      WT1  O
+ATOM   7765  H1  TIP3W4519      -3.695 -15.347 -22.758  1.00  0.00      WT1  H
+ATOM   7766  H2  TIP3W4519      -2.701 -15.626 -21.685  1.00  0.00      WT1  H
+ATOM   7767  OH2 TIP3W4520      12.769 -10.156  -0.292  1.00  0.00      WT1  O
+ATOM   7768  H1  TIP3W4520      13.357 -10.753   0.203  1.00  0.00      WT1  H
+ATOM   7769  H2  TIP3W4520      12.577  -9.402   0.329  1.00  0.00      WT1  H
+ATOM   7770  OH2 TIP3W4521       5.610  31.166   9.619  1.00  0.00      WT1  O
+ATOM   7771  H1  TIP3W4521       6.105  31.617  10.285  1.00  0.00      WT1  H
+ATOM   7772  H2  TIP3W4521       4.878  31.786   9.464  1.00  0.00      WT1  H
+ATOM   7773  OH2 TIP3W4522      17.913 -29.651   5.044  1.00  0.00      WT1  O
+ATOM   7774  H1  TIP3W4522      18.532 -29.092   5.567  1.00  0.00      WT1  H
+ATOM   7775  H2  TIP3W4522      17.325 -28.929   4.675  1.00  0.00      WT1  H
+ATOM   7776  OH2 TIP3W4523       1.368 -20.292  -2.004  1.00  0.00      WT1  O
+ATOM   7777  H1  TIP3W4523       1.755 -20.804  -1.329  1.00  0.00      WT1  H
+ATOM   7778  H2  TIP3W4523       0.723 -19.723  -1.571  1.00  0.00      WT1  H
+ATOM   7779  OH2 TIP3W4524       7.485 -20.916  -7.423  1.00  0.00      WT1  O
+ATOM   7780  H1  TIP3W4524       7.074 -19.997  -7.309  1.00  0.00      WT1  H
+ATOM   7781  H2  TIP3W4524       6.704 -21.502  -7.319  1.00  0.00      WT1  H
+ATOM   7782  OH2 TIP3W4525      16.841  -0.767   2.368  1.00  0.00      WT1  O
+ATOM   7783  H1  TIP3W4525      17.668  -0.271   2.308  1.00  0.00      WT1  H
+ATOM   7784  H2  TIP3W4525      17.152  -1.534   2.876  1.00  0.00      WT1  H
+ATOM   7785  OH2 TIP3W4536       8.909 -12.290 -14.664  1.00  0.00      WT1  O
+ATOM   7786  H1  TIP3W4536       8.698 -12.043 -15.558  1.00  0.00      WT1  H
+ATOM   7787  H2  TIP3W4536       9.867 -12.150 -14.650  1.00  0.00      WT1  H
+ATOM   7788  OH2 TIP3W4537      -0.967  -8.946 -12.947  1.00  0.00      WT1  O
+ATOM   7789  H1  TIP3W4537      -1.507  -9.405 -13.596  1.00  0.00      WT1  H
+ATOM   7790  H2  TIP3W4537      -1.015  -9.516 -12.123  1.00  0.00      WT1  H
+ATOM   7791  OH2 TIP3W4538       8.404  -8.312 -17.069  1.00  0.00      WT1  O
+ATOM   7792  H1  TIP3W4538       8.334  -8.786 -16.187  1.00  0.00      WT1  H
+ATOM   7793  H2  TIP3W4538       9.324  -8.539 -17.309  1.00  0.00      WT1  H
+ATOM   7794  OH2 TIP3W4540      -1.323   3.654 -11.849  1.00  0.00      WT1  O
+ATOM   7795  H1  TIP3W4540      -0.901   3.614 -12.711  1.00  0.00      WT1  H
+ATOM   7796  H2  TIP3W4540      -1.700   2.757 -11.749  1.00  0.00      WT1  H
+ATOM   7797  OH2 TIP3W4541      10.952 -12.345  11.116  1.00  0.00      WT1  O
+ATOM   7798  H1  TIP3W4541      10.128 -12.409  10.678  1.00  0.00      WT1  H
+ATOM   7799  H2  TIP3W4541      10.642 -12.694  11.977  1.00  0.00      WT1  H
+ATOM   7800  OH2 TIP3W4543      -0.802 -13.635  13.251  1.00  0.00      WT1  O
+ATOM   7801  H1  TIP3W4543       0.003 -14.118  13.414  1.00  0.00      WT1  H
+ATOM   7802  H2  TIP3W4543      -1.051 -14.002  12.406  1.00  0.00      WT1  H
+ATOM   7803  OH2 TIP3W4545      14.057   4.317   3.820  1.00  0.00      WT1  O
+ATOM   7804  H1  TIP3W4545      13.901   3.840   3.030  1.00  0.00      WT1  H
+ATOM   7805  H2  TIP3W4545      14.792   4.913   3.559  1.00  0.00      WT1  H
+ATOM   7806  OH2 TIP3W4548      19.143  -5.920   6.857  1.00  0.00      WT1  O
+ATOM   7807  H1  TIP3W4548      19.428  -6.321   7.712  1.00  0.00      WT1  H
+ATOM   7808  H2  TIP3W4548      18.287  -5.517   7.179  1.00  0.00      WT1  H
+ATOM   7809  OH2 TIP3W4549      16.283 -16.797  11.127  1.00  0.00      WT1  O
+ATOM   7810  H1  TIP3W4549      16.405 -16.113  11.832  1.00  0.00      WT1  H
+ATOM   7811  H2  TIP3W4549      17.066 -17.312  11.206  1.00  0.00      WT1  H
+ATOM   7812  OH2 TIP3W4550      11.473 -19.486  20.749  1.00  0.00      WT1  O
+ATOM   7813  H1  TIP3W4550      11.566 -19.360  21.766  1.00  0.00      WT1  H
+ATOM   7814  H2  TIP3W4550      11.318 -20.449  20.755  1.00  0.00      WT1  H
+ATOM   7815  OH2 TIP3W4551       8.370   5.571  13.749  1.00  0.00      WT1  O
+ATOM   7816  H1  TIP3W4551       8.599   5.820  12.814  1.00  0.00      WT1  H
+ATOM   7817  H2  TIP3W4551       9.082   6.010  14.355  1.00  0.00      WT1  H
+ATOM   7818  OH2 TIP3W4553       0.150  -6.986 -17.376  1.00  0.00      WT1  O
+ATOM   7819  H1  TIP3W4553       0.245  -7.685 -18.112  1.00  0.00      WT1  H
+ATOM   7820  H2  TIP3W4553      -0.770  -6.722 -17.342  1.00  0.00      WT1  H
+ATOM   7821  OH2 TIP3W4558      15.030 -10.187 -17.611  1.00  0.00      WT1  O
+ATOM   7822  H1  TIP3W4558      15.579 -10.707 -18.112  1.00  0.00      WT1  H
+ATOM   7823  H2  TIP3W4558      14.339 -10.800 -17.361  1.00  0.00      WT1  H
+ATOM   7824  OH2 TIP3W4559      -6.267  -8.248 -17.119  1.00  0.00      WT1  O
+ATOM   7825  H1  TIP3W4559      -6.353  -8.973 -16.419  1.00  0.00      WT1  H
+ATOM   7826  H2  TIP3W4559      -6.272  -7.457 -16.532  1.00  0.00      WT1  H
+ATOM   7827  OH2 TIP3W4560      12.918  -6.616  -3.301  1.00  0.00      WT1  O
+ATOM   7828  H1  TIP3W4560      12.966  -6.538  -4.228  1.00  0.00      WT1  H
+ATOM   7829  H2  TIP3W4560      12.547  -5.739  -3.095  1.00  0.00      WT1  H
+ATOM   7830  OH2 TIP3W4561      11.967 -14.270 -20.100  1.00  0.00      WT1  O
+ATOM   7831  H1  TIP3W4561      11.299 -13.873 -20.693  1.00  0.00      WT1  H
+ATOM   7832  H2  TIP3W4561      11.473 -14.943 -19.620  1.00  0.00      WT1  H
+ATOM   7833  OH2 TIP3W4562      13.465 -10.858  -7.447  1.00  0.00      WT1  O
+ATOM   7834  H1  TIP3W4562      13.669 -11.300  -8.274  1.00  0.00      WT1  H
+ATOM   7835  H2  TIP3W4562      14.247 -10.958  -6.834  1.00  0.00      WT1  H
+ATOM   7836  OH2 TIP3W4563      15.621  -0.239 -12.486  1.00  0.00      WT1  O
+ATOM   7837  H1  TIP3W4563      15.481   0.409 -11.724  1.00  0.00      WT1  H
+ATOM   7838  H2  TIP3W4563      14.808  -0.715 -12.413  1.00  0.00      WT1  H
+ATOM   7839  OH2 TIP3W4564      10.396  -6.230  -0.391  1.00  0.00      WT1  O
+ATOM   7840  H1  TIP3W4564       9.998  -6.756   0.312  1.00  0.00      WT1  H
+ATOM   7841  H2  TIP3W4564      10.911  -5.602   0.126  1.00  0.00      WT1  H
+ATOM   7842  OH2 TIP3W4566      11.253  -2.961  14.767  1.00  0.00      WT1  O
+ATOM   7843  H1  TIP3W4566      11.882  -3.069  15.391  1.00  0.00      WT1  H
+ATOM   7844  H2  TIP3W4566      10.995  -2.036  14.928  1.00  0.00      WT1  H
+ATOM   7845  OH2 TIP3W4567      -0.710  -4.260  12.706  1.00  0.00      WT1  O
+ATOM   7846  H1  TIP3W4567      -1.115  -4.718  13.379  1.00  0.00      WT1  H
+ATOM   7847  H2  TIP3W4567      -1.293  -3.612  12.472  1.00  0.00      WT1  H
+ATOM   7848  OH2 TIP3W4568       9.100  -8.392  11.034  1.00  0.00      WT1  O
+ATOM   7849  H1  TIP3W4568       8.424  -8.336  11.713  1.00  0.00      WT1  H
+ATOM   7850  H2  TIP3W4568       8.677  -8.185  10.126  1.00  0.00      WT1  H
+ATOM   7851  OH2 TIP3W4569       9.097 -15.607  -9.827  1.00  0.00      WT1  O
+ATOM   7852  H1  TIP3W4569       9.732 -15.027  -9.418  1.00  0.00      WT1  H
+ATOM   7853  H2  TIP3W4569       9.378 -15.649 -10.812  1.00  0.00      WT1  H
+ATOM   7854  OH2 TIP3W4570      15.549 -12.985  21.424  1.00  0.00      WT1  O
+ATOM   7855  H1  TIP3W4570      15.803 -12.661  20.533  1.00  0.00      WT1  H
+ATOM   7856  H2  TIP3W4570      16.193 -13.744  21.484  1.00  0.00      WT1  H
+ATOM   7857  OH2 TIP3W4574      10.603 -14.059  13.225  1.00  0.00      WT1  O
+ATOM   7858  H1  TIP3W4574      10.795 -14.986  13.269  1.00  0.00      WT1  H
+ATOM   7859  H2  TIP3W4574       9.701 -13.952  13.527  1.00  0.00      WT1  H
+ATOM   7860  OH2 TIP3W4578       0.832  -5.223 -15.130  1.00  0.00      WT1  O
+ATOM   7861  H1  TIP3W4578       0.680  -5.758 -14.318  1.00  0.00      WT1  H
+ATOM   7862  H2  TIP3W4578       0.775  -5.899 -15.840  1.00  0.00      WT1  H
+ATOM   7863  OH2 TIP3W4581      16.900 -14.211 -11.329  1.00  0.00      WT1  O
+ATOM   7864  H1  TIP3W4581      17.211 -13.697 -10.586  1.00  0.00      WT1  H
+ATOM   7865  H2  TIP3W4581      17.142 -15.144 -11.060  1.00  0.00      WT1  H
+ATOM   7866  OH2 TIP3W4582       2.234 -13.486 -19.677  1.00  0.00      WT1  O
+ATOM   7867  H1  TIP3W4582       1.401 -13.172 -20.076  1.00  0.00      WT1  H
+ATOM   7868  H2  TIP3W4582       2.224 -14.442 -19.883  1.00  0.00      WT1  H
+ATOM   7869  OH2 TIP3W4585      15.709  -9.748   6.811  1.00  0.00      WT1  O
+ATOM   7870  H1  TIP3W4585      15.610 -10.157   5.935  1.00  0.00      WT1  H
+ATOM   7871  H2  TIP3W4585      14.971  -9.153   6.872  1.00  0.00      WT1  H
+ATOM   7872  OH2 TIP3W4587       6.889  -5.451   8.008  1.00  0.00      WT1  O
+ATOM   7873  H1  TIP3W4587       7.569  -4.886   8.363  1.00  0.00      WT1  H
+ATOM   7874  H2  TIP3W4587       6.922  -5.291   7.068  1.00  0.00      WT1  H
+ATOM   7875  OH2 TIP3W4589      -4.092  16.995  10.472  1.00  0.00      WT1  O
+ATOM   7876  H1  TIP3W4589      -4.466  16.802  11.345  1.00  0.00      WT1  H
+ATOM   7877  H2  TIP3W4589      -3.595  17.829  10.668  1.00  0.00      WT1  H
+ATOM   7878  OH2 TIP3W4592       5.505  -5.460  13.575  1.00  0.00      WT1  O
+ATOM   7879  H1  TIP3W4592       4.549  -5.454  13.464  1.00  0.00      WT1  H
+ATOM   7880  H2  TIP3W4592       5.800  -5.288  12.639  1.00  0.00      WT1  H
+ATOM   7881  OH2 TIP3W4593      -1.885   1.450  19.952  1.00  0.00      WT1  O
+ATOM   7882  H1  TIP3W4593      -1.764   0.749  19.247  1.00  0.00      WT1  H
+ATOM   7883  H2  TIP3W4593      -1.309   2.065  19.644  1.00  0.00      WT1  H
+ATOM   7884  OH2 TIP3W4595       8.393   0.287  21.572  1.00  0.00      WT1  O
+ATOM   7885  H1  TIP3W4595       8.571  -0.636  21.730  1.00  0.00      WT1  H
+ATOM   7886  H2  TIP3W4595       7.893   0.306  20.802  1.00  0.00      WT1  H
+ATOM   7887  OH2 TIP3W4596      19.867 -16.183  21.189  1.00  0.00      WT1  O
+ATOM   7888  H1  TIP3W4596      20.222 -17.063  21.190  1.00  0.00      WT1  H
+ATOM   7889  H2  TIP3W4596      19.260 -16.093  21.872  1.00  0.00      WT1  H
+ATOM   7890  OH2 TIP3W4599      14.705  -4.759 -21.346  1.00  0.00      WT1  O
+ATOM   7891  H1  TIP3W4599      13.851  -4.302 -21.246  1.00  0.00      WT1  H
+ATOM   7892  H2  TIP3W4599      15.353  -4.078 -21.594  1.00  0.00      WT1  H
+ATOM   7893  OH2 TIP3W4600      14.414  -1.485 -19.487  1.00  0.00      WT1  O
+ATOM   7894  H1  TIP3W4600      15.241  -1.332 -19.051  1.00  0.00      WT1  H
+ATOM   7895  H2  TIP3W4600      13.820  -0.709 -19.271  1.00  0.00      WT1  H
+ATOM   7896  OH2 TIP3W4602       3.751   8.635 -11.139  1.00  0.00      WT1  O
+ATOM   7897  H1  TIP3W4602       3.484   7.738 -10.848  1.00  0.00      WT1  H
+ATOM   7898  H2  TIP3W4602       3.095   8.887 -11.856  1.00  0.00      WT1  H
+ATOM   7899  OH2 TIP3W4603      -4.703  11.806  -7.876  1.00  0.00      WT1  O
+ATOM   7900  H1  TIP3W4603      -4.112  12.453  -7.463  1.00  0.00      WT1  H
+ATOM   7901  H2  TIP3W4603      -4.975  12.257  -8.758  1.00  0.00      WT1  H
+ATOM   7902  OH2 TIP3W4604      20.846  12.577  15.272  1.00  0.00      WT1  O
+ATOM   7903  H1  TIP3W4604      20.223  11.862  14.995  1.00  0.00      WT1  H
+ATOM   7904  H2  TIP3W4604      21.360  12.816  14.490  1.00  0.00      WT1  H
+ATOM   7905  OH2 TIP3W4605       8.761  -3.500  -0.072  1.00  0.00      WT1  O
+ATOM   7906  H1  TIP3W4605       7.933  -3.742   0.398  1.00  0.00      WT1  H
+ATOM   7907  H2  TIP3W4605       9.236  -4.383  -0.043  1.00  0.00      WT1  H
+ATOM   7908  OH2 TIP3W4607      14.429 -14.900   2.791  1.00  0.00      WT1  O
+ATOM   7909  H1  TIP3W4607      14.653 -14.504   3.725  1.00  0.00      WT1  H
+ATOM   7910  H2  TIP3W4607      15.193 -15.406   2.583  1.00  0.00      WT1  H
+ATOM   7911  OH2 TIP3W4608      -0.441   0.926  14.335  1.00  0.00      WT1  O
+ATOM   7912  H1  TIP3W4608      -0.607   0.108  14.807  1.00  0.00      WT1  H
+ATOM   7913  H2  TIP3W4608       0.004   0.649  13.547  1.00  0.00      WT1  H
+ATOM   7914  OH2 TIP3W4610      17.579 -13.958   1.330  1.00  0.00      WT1  O
+ATOM   7915  H1  TIP3W4610      17.450 -13.295   0.649  1.00  0.00      WT1  H
+ATOM   7916  H2  TIP3W4610      17.578 -13.483   2.168  1.00  0.00      WT1  H
+ATOM   7917  OH2 TIP3W4611      12.965  -3.561  16.784  1.00  0.00      WT1  O
+ATOM   7918  H1  TIP3W4611      13.445  -3.833  17.584  1.00  0.00      WT1  H
+ATOM   7919  H2  TIP3W4611      12.118  -3.999  16.941  1.00  0.00      WT1  H
+ATOM   7920  OH2 TIP3W4613      11.716  14.900  21.650  1.00  0.00      WT1  O
+ATOM   7921  H1  TIP3W4613      11.383  15.538  22.328  1.00  0.00      WT1  H
+ATOM   7922  H2  TIP3W4613      12.050  14.188  22.190  1.00  0.00      WT1  H
+ATOM   7923  OH2 TIP3W4619      20.835 -13.694  20.160  1.00  0.00      WT1  O
+ATOM   7924  H1  TIP3W4619      20.866 -12.988  20.735  1.00  0.00      WT1  H
+ATOM   7925  H2  TIP3W4619      20.392 -14.419  20.679  1.00  0.00      WT1  H
+ATOM   7926  OH2 TIP3W4621       5.658   6.747 -13.046  1.00  0.00      WT1  O
+ATOM   7927  H1  TIP3W4621       5.729   6.735 -12.097  1.00  0.00      WT1  H
+ATOM   7928  H2  TIP3W4621       5.476   7.710 -13.170  1.00  0.00      WT1  H
+ATOM   7929  OH2 TIP3W4622      19.038   6.641 -20.332  1.00  0.00      WT1  O
+ATOM   7930  H1  TIP3W4622      19.447   7.430 -20.699  1.00  0.00      WT1  H
+ATOM   7931  H2  TIP3W4622      19.375   6.621 -19.492  1.00  0.00      WT1  H
+ATOM   7932  OH2 TIP3W4623       4.637   6.607  -9.227  1.00  0.00      WT1  O
+ATOM   7933  H1  TIP3W4623       4.157   7.187  -8.591  1.00  0.00      WT1  H
+ATOM   7934  H2  TIP3W4623       4.264   5.677  -9.050  1.00  0.00      WT1  H
+ATOM   7935  OH2 TIP3W4624      17.074  -9.658  -3.984  1.00  0.00      WT1  O
+ATOM   7936  H1  TIP3W4624      17.413  -9.489  -4.894  1.00  0.00      WT1  H
+ATOM   7937  H2  TIP3W4624      17.538  -8.995  -3.488  1.00  0.00      WT1  H
+ATOM   7938  OH2 TIP3W4625       2.764  -7.662  -9.760  1.00  0.00      WT1  O
+ATOM   7939  H1  TIP3W4625       3.616  -8.179  -9.807  1.00  0.00      WT1  H
+ATOM   7940  H2  TIP3W4625       2.436  -7.890  -8.883  1.00  0.00      WT1  H
+ATOM   7941  OH2 TIP3W4627       9.775   4.023  -6.635  1.00  0.00      WT1  O
+ATOM   7942  H1  TIP3W4627       9.202   3.892  -5.924  1.00  0.00      WT1  H
+ATOM   7943  H2  TIP3W4627       9.246   3.687  -7.404  1.00  0.00      WT1  H
+ATOM   7944  OH2 TIP3W4628      16.941  -6.362 -14.561  1.00  0.00      WT1  O
+ATOM   7945  H1  TIP3W4628      16.352  -7.147 -14.575  1.00  0.00      WT1  H
+ATOM   7946  H2  TIP3W4628      16.466  -5.723 -15.091  1.00  0.00      WT1  H
+ATOM   7947  OH2 TIP3W4631      -5.160  -3.194  17.459  1.00  0.00      WT1  O
+ATOM   7948  H1  TIP3W4631      -5.759  -3.879  17.571  1.00  0.00      WT1  H
+ATOM   7949  H2  TIP3W4631      -5.446  -2.526  18.069  1.00  0.00      WT1  H
+ATOM   7950  OH2 TIP3W4632       2.618  10.862   9.402  1.00  0.00      WT1  O
+ATOM   7951  H1  TIP3W4632       2.343  10.279  10.161  1.00  0.00      WT1  H
+ATOM   7952  H2  TIP3W4632       3.370  10.370   8.981  1.00  0.00      WT1  H
+ATOM   7953  OH2 TIP3W4633       9.181   6.871   3.963  1.00  0.00      WT1  O
+ATOM   7954  H1  TIP3W4633      10.140   7.157   3.844  1.00  0.00      WT1  H
+ATOM   7955  H2  TIP3W4633       9.060   6.605   4.860  1.00  0.00      WT1  H
+ATOM   7956  OH2 TIP3W4634      10.126   9.588  11.349  1.00  0.00      WT1  O
+ATOM   7957  H1  TIP3W4634      10.672  10.081  11.933  1.00  0.00      WT1  H
+ATOM   7958  H2  TIP3W4634      10.391   9.896  10.488  1.00  0.00      WT1  H
+ATOM   7959  OH2 TIP3W4635      -3.186  16.065  18.001  1.00  0.00      WT1  O
+ATOM   7960  H1  TIP3W4635      -2.418  15.440  18.143  1.00  0.00      WT1  H
+ATOM   7961  H2  TIP3W4635      -3.210  16.721  18.747  1.00  0.00      WT1  H
+ATOM   7962  OH2 TIP3W4636       5.904   6.980  21.067  1.00  0.00      WT1  O
+ATOM   7963  H1  TIP3W4636       5.387   7.395  20.358  1.00  0.00      WT1  H
+ATOM   7964  H2  TIP3W4636       6.459   7.653  21.392  1.00  0.00      WT1  H
+ATOM   7965  OH2 TIP3W4641       8.460   0.662 -18.041  1.00  0.00      WT1  O
+ATOM   7966  H1  TIP3W4641       9.103   0.768 -17.251  1.00  0.00      WT1  H
+ATOM   7967  H2  TIP3W4641       7.625   1.198 -17.880  1.00  0.00      WT1  H
+ATOM   7968  OH2 TIP3W4643       3.769  16.979 -20.296  1.00  0.00      WT1  O
+ATOM   7969  H1  TIP3W4643       3.908  17.259 -21.247  1.00  0.00      WT1  H
+ATOM   7970  H2  TIP3W4643       3.580  16.067 -20.388  1.00  0.00      WT1  H
+ATOM   7971  OH2 TIP3W4644      19.662  -5.289 -11.681  1.00  0.00      WT1  O
+ATOM   7972  H1  TIP3W4644      19.542  -5.361 -12.655  1.00  0.00      WT1  H
+ATOM   7973  H2  TIP3W4644      20.061  -6.107 -11.408  1.00  0.00      WT1  H
+ATOM   7974  OH2 TIP3W4645       6.089   1.512 -13.444  1.00  0.00      WT1  O
+ATOM   7975  H1  TIP3W4645       5.747   0.587 -13.427  1.00  0.00      WT1  H
+ATOM   7976  H2  TIP3W4645       5.571   1.928 -12.785  1.00  0.00      WT1  H
+ATOM   7977  OH2 TIP3W4647      17.361   2.343  -6.108  1.00  0.00      WT1  O
+ATOM   7978  H1  TIP3W4647      17.787   2.359  -5.236  1.00  0.00      WT1  H
+ATOM   7979  H2  TIP3W4647      17.188   1.389  -6.217  1.00  0.00      WT1  H
+ATOM   7980  OH2 TIP3W4648      12.748   7.989 -14.392  1.00  0.00      WT1  O
+ATOM   7981  H1  TIP3W4648      12.511   8.010 -13.481  1.00  0.00      WT1  H
+ATOM   7982  H2  TIP3W4648      12.641   7.032 -14.666  1.00  0.00      WT1  H
+ATOM   7983  OH2 TIP3W4651      12.538   9.960   2.096  1.00  0.00      WT1  O
+ATOM   7984  H1  TIP3W4651      11.917  10.504   2.549  1.00  0.00      WT1  H
+ATOM   7985  H2  TIP3W4651      11.946   9.443   1.498  1.00  0.00      WT1  H
+ATOM   7986  OH2 TIP3W4652      20.423   5.746  12.559  1.00  0.00      WT1  O
+ATOM   7987  H1  TIP3W4652      20.497   4.873  12.949  1.00  0.00      WT1  H
+ATOM   7988  H2  TIP3W4652      20.249   6.353  13.368  1.00  0.00      WT1  H
+ATOM   7989  OH2 TIP3W4653      10.509   3.573   7.310  1.00  0.00      WT1  O
+ATOM   7990  H1  TIP3W4653      10.537   4.082   6.533  1.00  0.00      WT1  H
+ATOM   7991  H2  TIP3W4653      11.438   3.309   7.336  1.00  0.00      WT1  H
+ATOM   7992  OH2 TIP3W4654      -5.185  -7.427  16.209  1.00  0.00      WT1  O
+ATOM   7993  H1  TIP3W4654      -4.231  -7.311  16.043  1.00  0.00      WT1  H
+ATOM   7994  H2  TIP3W4654      -5.617  -7.111  15.397  1.00  0.00      WT1  H
+ATOM   7995  OH2 TIP3W4655      16.881   2.546  17.186  1.00  0.00      WT1  O
+ATOM   7996  H1  TIP3W4655      16.886   2.317  18.162  1.00  0.00      WT1  H
+ATOM   7997  H2  TIP3W4655      17.018   1.735  16.722  1.00  0.00      WT1  H
+ATOM   7998  OH2 TIP3W4663       3.935  -5.178  -8.501  1.00  0.00      WT1  O
+ATOM   7999  H1  TIP3W4663       4.765  -5.338  -8.021  1.00  0.00      WT1  H
+ATOM   8000  H2  TIP3W4663       3.997  -5.924  -9.131  1.00  0.00      WT1  H
+ATOM   8001  OH2 TIP3W4664       7.661  23.222 -18.287  1.00  0.00      WT1  O
+ATOM   8002  H1  TIP3W4664       8.497  23.629 -18.636  1.00  0.00      WT1  H
+ATOM   8003  H2  TIP3W4664       7.792  23.165 -17.326  1.00  0.00      WT1  H
+ATOM   8004  OH2 TIP3W4665      15.761   8.433 -10.181  1.00  0.00      WT1  O
+ATOM   8005  H1  TIP3W4665      15.770   7.601  -9.638  1.00  0.00      WT1  H
+ATOM   8006  H2  TIP3W4665      15.879   8.149 -11.116  1.00  0.00      WT1  H
+ATOM   8007  OH2 TIP3W4666      19.748   4.279  -8.381  1.00  0.00      WT1  O
+ATOM   8008  H1  TIP3W4666      20.455   4.806  -7.892  1.00  0.00      WT1  H
+ATOM   8009  H2  TIP3W4666      20.053   4.205  -9.313  1.00  0.00      WT1  H
+ATOM   8010  OH2 TIP3W4667       5.414   9.470  -8.945  1.00  0.00      WT1  O
+ATOM   8011  H1  TIP3W4667       6.016   9.674  -9.641  1.00  0.00      WT1  H
+ATOM   8012  H2  TIP3W4667       4.628   9.148  -9.415  1.00  0.00      WT1  H
+ATOM   8013  OH2 TIP3W4668      10.364   6.617  -7.056  1.00  0.00      WT1  O
+ATOM   8014  H1  TIP3W4668      10.255   5.697  -6.797  1.00  0.00      WT1  H
+ATOM   8015  H2  TIP3W4668      10.181   6.485  -8.020  1.00  0.00      WT1  H
+ATOM   8016  OH2 TIP3W4669      -4.295   2.566   8.471  1.00  0.00      WT1  O
+ATOM   8017  H1  TIP3W4669      -4.561   1.840   7.950  1.00  0.00      WT1  H
+ATOM   8018  H2  TIP3W4669      -4.419   3.296   7.822  1.00  0.00      WT1  H
+ATOM   8019  OH2 TIP3W4670      19.099   6.906  -1.940  1.00  0.00      WT1  O
+ATOM   8020  H1  TIP3W4670      19.512   6.629  -1.180  1.00  0.00      WT1  H
+ATOM   8021  H2  TIP3W4670      18.275   7.297  -1.570  1.00  0.00      WT1  H
+ATOM   8022  OH2 TIP3W4671      19.227   4.699   2.571  1.00  0.00      WT1  O
+ATOM   8023  H1  TIP3W4671      19.791   4.303   1.815  1.00  0.00      WT1  H
+ATOM   8024  H2  TIP3W4671      18.987   5.546   2.177  1.00  0.00      WT1  H
+ATOM   8025  OH2 TIP3W4672      12.983   2.327   7.451  1.00  0.00      WT1  O
+ATOM   8026  H1  TIP3W4672      13.038   1.571   8.073  1.00  0.00      WT1  H
+ATOM   8027  H2  TIP3W4672      13.037   1.900   6.566  1.00  0.00      WT1  H
+ATOM   8028  OH2 TIP3W4673       0.919  17.450  -2.134  1.00  0.00      WT1  O
+ATOM   8029  H1  TIP3W4673       1.430  17.425  -1.344  1.00  0.00      WT1  H
+ATOM   8030  H2  TIP3W4673       1.552  17.352  -2.789  1.00  0.00      WT1  H
+ATOM   8031  OH2 TIP3W4674      11.456   8.331  18.023  1.00  0.00      WT1  O
+ATOM   8032  H1  TIP3W4674      11.234   8.434  18.996  1.00  0.00      WT1  H
+ATOM   8033  H2  TIP3W4674      10.905   9.013  17.543  1.00  0.00      WT1  H
+ATOM   8034  OH2 TIP3W4675      12.986  13.809  -1.132  1.00  0.00      WT1  O
+ATOM   8035  H1  TIP3W4675      12.635  13.302  -1.885  1.00  0.00      WT1  H
+ATOM   8036  H2  TIP3W4675      12.275  14.469  -1.046  1.00  0.00      WT1  H
+ATOM   8037  OH2 TIP3W4676       7.756  11.312  14.663  1.00  0.00      WT1  O
+ATOM   8038  H1  TIP3W4676       7.599  10.718  13.912  1.00  0.00      WT1  H
+ATOM   8039  H2  TIP3W4676       8.446  12.037  14.290  1.00  0.00      WT1  H
+ATOM   8040  OH2 TIP3W4677       8.860   6.830  11.170  1.00  0.00      WT1  O
+ATOM   8041  H1  TIP3W4677       9.577   7.277  10.734  1.00  0.00      WT1  H
+ATOM   8042  H2  TIP3W4677       8.636   6.107  10.560  1.00  0.00      WT1  H
+ATOM   8043  OH2 TIP3W4678       6.459  23.375  19.917  1.00  0.00      WT1  O
+ATOM   8044  H1  TIP3W4678       7.348  23.581  19.542  1.00  0.00      WT1  H
+ATOM   8045  H2  TIP3W4678       5.891  23.327  19.133  1.00  0.00      WT1  H
+ATOM   8046  OH2 TIP3W4685      10.386   1.073 -10.334  1.00  0.00      WT1  O
+ATOM   8047  H1  TIP3W4685      10.397   0.220  -9.849  1.00  0.00      WT1  H
+ATOM   8048  H2  TIP3W4685       9.947   0.891 -11.187  1.00  0.00      WT1  H
+ATOM   8049  OH2 TIP3W4686      12.379  12.698  -6.989  1.00  0.00      WT1  O
+ATOM   8050  H1  TIP3W4686      12.016  13.366  -6.418  1.00  0.00      WT1  H
+ATOM   8051  H2  TIP3W4686      13.113  12.253  -6.456  1.00  0.00      WT1  H
+ATOM   8052  OH2 TIP3W4687      16.731   4.988 -10.242  1.00  0.00      WT1  O
+ATOM   8053  H1  TIP3W4687      16.445   5.353  -9.380  1.00  0.00      WT1  H
+ATOM   8054  H2  TIP3W4687      16.468   5.720 -10.793  1.00  0.00      WT1  H
+ATOM   8055  OH2 TIP3W4688      15.327  20.275   3.800  1.00  0.00      WT1  O
+ATOM   8056  H1  TIP3W4688      15.183  19.302   3.585  1.00  0.00      WT1  H
+ATOM   8057  H2  TIP3W4688      14.466  20.594   3.677  1.00  0.00      WT1  H
+ATOM   8058  OH2 TIP3W4689      16.127  10.327   0.304  1.00  0.00      WT1  O
+ATOM   8059  H1  TIP3W4689      16.346  11.260   0.414  1.00  0.00      WT1  H
+ATOM   8060  H2  TIP3W4689      15.317  10.397  -0.225  1.00  0.00      WT1  H
+ATOM   8061  OH2 TIP3W4690       3.189  17.006  -4.148  1.00  0.00      WT1  O
+ATOM   8062  H1  TIP3W4690       4.058  17.331  -4.579  1.00  0.00      WT1  H
+ATOM   8063  H2  TIP3W4690       2.524  17.639  -4.406  1.00  0.00      WT1  H
+ATOM   8064  OH2 TIP3W4691      18.381   7.147   1.363  1.00  0.00      WT1  O
+ATOM   8065  H1  TIP3W4691      19.171   7.737   1.466  1.00  0.00      WT1  H
+ATOM   8066  H2  TIP3W4691      17.659   7.721   1.387  1.00  0.00      WT1  H
+ATOM   8067  OH2 TIP3W4692       6.101   7.204  14.110  1.00  0.00      WT1  O
+ATOM   8068  H1  TIP3W4692       6.528   7.593  14.876  1.00  0.00      WT1  H
+ATOM   8069  H2  TIP3W4692       6.817   6.617  13.776  1.00  0.00      WT1  H
+ATOM   8070  OH2 TIP3W4693      12.822  12.498   6.479  1.00  0.00      WT1  O
+ATOM   8071  H1  TIP3W4693      13.215  13.229   7.087  1.00  0.00      WT1  H
+ATOM   8072  H2  TIP3W4693      13.204  11.735   6.877  1.00  0.00      WT1  H
+ATOM   8073  OH2 TIP3W4694      19.407  12.388  -2.725  1.00  0.00      WT1  O
+ATOM   8074  H1  TIP3W4694      19.640  12.709  -3.674  1.00  0.00      WT1  H
+ATOM   8075  H2  TIP3W4694      19.521  11.413  -2.815  1.00  0.00      WT1  H
+ATOM   8076  OH2 TIP3W4695       1.191  -6.384  18.613  1.00  0.00      WT1  O
+ATOM   8077  H1  TIP3W4695       1.858  -6.849  19.111  1.00  0.00      WT1  H
+ATOM   8078  H2  TIP3W4695       0.581  -6.215  19.356  1.00  0.00      WT1  H
+ATOM   8079  OH2 TIP3W4696      14.525  10.528  10.245  1.00  0.00      WT1  O
+ATOM   8080  H1  TIP3W4696      14.082  10.940  11.044  1.00  0.00      WT1  H
+ATOM   8081  H2  TIP3W4696      14.485   9.545  10.355  1.00  0.00      WT1  H
+ATOM   8082  OH2 TIP3W4697       9.235  16.999  19.186  1.00  0.00      WT1  O
+ATOM   8083  H1  TIP3W4697       9.046  17.087  18.187  1.00  0.00      WT1  H
+ATOM   8084  H2  TIP3W4697       8.939  17.842  19.514  1.00  0.00      WT1  H
+ATOM   8085  OH2 TIP3W4700      15.691  18.421  15.934  1.00  0.00      WT1  O
+ATOM   8086  H1  TIP3W4700      15.599  18.972  15.069  1.00  0.00      WT1  H
+ATOM   8087  H2  TIP3W4700      15.368  18.973  16.684  1.00  0.00      WT1  H
+ATOM   8088  OH2 TIP3W4704      12.096  29.225 -11.264  1.00  0.00      WT1  O
+ATOM   8089  H1  TIP3W4704      11.157  29.236 -10.982  1.00  0.00      WT1  H
+ATOM   8090  H2  TIP3W4704      11.964  28.902 -12.194  1.00  0.00      WT1  H
+ATOM   8091  OH2 TIP3W4705      19.183  22.364 -18.080  1.00  0.00      WT1  O
+ATOM   8092  H1  TIP3W4705      18.665  23.046 -18.579  1.00  0.00      WT1  H
+ATOM   8093  H2  TIP3W4705      18.503  21.833 -17.637  1.00  0.00      WT1  H
+ATOM   8094  OH2 TIP3W4707      12.742  20.937  -8.878  1.00  0.00      WT1  O
+ATOM   8095  H1  TIP3W4707      12.053  21.472  -8.471  1.00  0.00      WT1  H
+ATOM   8096  H2  TIP3W4707      13.118  21.592  -9.544  1.00  0.00      WT1  H
+ATOM   8097  OH2 TIP3W4708       5.389  13.150  -4.270  1.00  0.00      WT1  O
+ATOM   8098  H1  TIP3W4708       5.059  13.018  -3.393  1.00  0.00      WT1  H
+ATOM   8099  H2  TIP3W4708       5.968  13.925  -4.193  1.00  0.00      WT1  H
+ATOM   8100  OH2 TIP3W4710       9.295   9.222 -16.794  1.00  0.00      WT1  O
+ATOM   8101  H1  TIP3W4710       9.033   8.362 -16.492  1.00  0.00      WT1  H
+ATOM   8102  H2  TIP3W4710      10.170   9.329 -16.378  1.00  0.00      WT1  H
+ATOM   8103  OH2 TIP3W4711      17.849  24.117   4.958  1.00  0.00      WT1  O
+ATOM   8104  H1  TIP3W4711      17.025  23.516   5.102  1.00  0.00      WT1  H
+ATOM   8105  H2  TIP3W4711      17.897  24.653   5.793  1.00  0.00      WT1  H
+ATOM   8106  OH2 TIP3W4712       6.123   3.426   2.975  1.00  0.00      WT1  O
+ATOM   8107  H1  TIP3W4712       6.563   3.265   3.791  1.00  0.00      WT1  H
+ATOM   8108  H2  TIP3W4712       6.555   4.274   2.702  1.00  0.00      WT1  H
+ATOM   8109  OH2 TIP3W4713       8.776  11.529  -6.673  1.00  0.00      WT1  O
+ATOM   8110  H1  TIP3W4713       9.330  11.869  -7.390  1.00  0.00      WT1  H
+ATOM   8111  H2  TIP3W4713       9.099  10.627  -6.594  1.00  0.00      WT1  H
+ATOM   8112  OH2 TIP3W4715      21.132   7.270  18.874  1.00  0.00      WT1  O
+ATOM   8113  H1  TIP3W4715      20.166   7.381  19.068  1.00  0.00      WT1  H
+ATOM   8114  H2  TIP3W4715      21.309   6.500  19.469  1.00  0.00      WT1  H
+ATOM   8115  OH2 TIP3W4717      20.737  12.952   8.662  1.00  0.00      WT1  O
+ATOM   8116  H1  TIP3W4717      21.411  13.109   9.299  1.00  0.00      WT1  H
+ATOM   8117  H2  TIP3W4717      21.163  12.576   7.918  1.00  0.00      WT1  H
+ATOM   8118  OH2 TIP3W4725      16.534  -1.443 -15.077  1.00  0.00      WT1  O
+ATOM   8119  H1  TIP3W4725      16.480  -0.968 -14.181  1.00  0.00      WT1  H
+ATOM   8120  H2  TIP3W4725      15.948  -0.870 -15.589  1.00  0.00      WT1  H
+ATOM   8121  OH2 TIP3W4727      18.786  30.384 -15.615  1.00  0.00      WT1  O
+ATOM   8122  H1  TIP3W4727      19.298  31.089 -15.147  1.00  0.00      WT1  H
+ATOM   8123  H2  TIP3W4727      19.311  30.111 -16.389  1.00  0.00      WT1  H
+ATOM   8124  OH2 TIP3W4729       5.575  27.963 -22.815  1.00  0.00      WT1  O
+ATOM   8125  H1  TIP3W4729       5.881  28.538 -22.125  1.00  0.00      WT1  H
+ATOM   8126  H2  TIP3W4729       5.314  27.139 -22.317  1.00  0.00      WT1  H
+ATOM   8127  OH2 TIP3W4730       5.762  24.332   8.190  1.00  0.00      WT1  O
+ATOM   8128  H1  TIP3W4730       5.891  24.426   9.133  1.00  0.00      WT1  H
+ATOM   8129  H2  TIP3W4730       6.011  23.389   8.069  1.00  0.00      WT1  H
+ATOM   8130  OH2 TIP3W4731       9.189  18.304   4.527  1.00  0.00      WT1  O
+ATOM   8131  H1  TIP3W4731       9.321  17.524   3.888  1.00  0.00      WT1  H
+ATOM   8132  H2  TIP3W4731       8.205  18.289   4.602  1.00  0.00      WT1  H
+ATOM   8133  OH2 TIP3W4732      16.705   2.043 -16.351  1.00  0.00      WT1  O
+ATOM   8134  H1  TIP3W4732      15.966   2.568 -16.558  1.00  0.00      WT1  H
+ATOM   8135  H2  TIP3W4732      16.364   1.146 -16.508  1.00  0.00      WT1  H
+ATOM   8136  OH2 TIP3W4734      17.162  15.441  18.541  1.00  0.00      WT1  O
+ATOM   8137  H1  TIP3W4734      17.985  16.006  18.598  1.00  0.00      WT1  H
+ATOM   8138  H2  TIP3W4734      17.237  15.077  17.694  1.00  0.00      WT1  H
+ATOM   8139  OH2 TIP3W4735      18.893  10.965   8.680  1.00  0.00      WT1  O
+ATOM   8140  H1  TIP3W4735      19.517  10.204   8.719  1.00  0.00      WT1  H
+ATOM   8141  H2  TIP3W4735      19.522  11.667   8.878  1.00  0.00      WT1  H
+ATOM   8142  OH2 TIP3W4736      20.331  19.773  10.061  1.00  0.00      WT1  O
+ATOM   8143  H1  TIP3W4736      21.052  19.805   9.454  1.00  0.00      WT1  H
+ATOM   8144  H2  TIP3W4736      20.545  19.039  10.644  1.00  0.00      WT1  H
+ATOM   8145  OH2 TIP3W4737      14.532  30.153  19.212  1.00  0.00      WT1  O
+ATOM   8146  H1  TIP3W4737      13.801  29.684  18.757  1.00  0.00      WT1  H
+ATOM   8147  H2  TIP3W4737      15.207  30.068  18.494  1.00  0.00      WT1  H
+ATOM   8148  OH2 TIP3W4738       6.450  17.991   9.214  1.00  0.00      WT1  O
+ATOM   8149  H1  TIP3W4738       6.862  17.453   8.481  1.00  0.00      WT1  H
+ATOM   8150  H2  TIP3W4738       7.081  18.636   9.382  1.00  0.00      WT1  H
+ATOM   8151  OH2 TIP3W4740       7.366  14.962  11.657  1.00  0.00      WT1  O
+ATOM   8152  H1  TIP3W4740       6.527  14.789  11.836  1.00  0.00      WT1  H
+ATOM   8153  H2  TIP3W4740       7.450  15.856  11.888  1.00  0.00      WT1  H
+ATOM   8154  OH2 TIP3W4745       4.966  24.207  21.886  1.00  0.00      WT1  O
+ATOM   8155  H1  TIP3W4745       4.068  24.483  21.567  1.00  0.00      WT1  H
+ATOM   8156  H2  TIP3W4745       5.386  23.655  21.199  1.00  0.00      WT1  H
+ATOM   8157  OH2 TIP3W4750       9.686   9.517 -13.318  1.00  0.00      WT1  O
+ATOM   8158  H1  TIP3W4750      10.041   8.654 -13.233  1.00  0.00      WT1  H
+ATOM   8159  H2  TIP3W4750      10.492  10.098 -13.240  1.00  0.00      WT1  H
+ATOM   8160  OH2 TIP3W4751       7.355   6.581  -9.917  1.00  0.00      WT1  O
+ATOM   8161  H1  TIP3W4751       7.407   7.543 -10.089  1.00  0.00      WT1  H
+ATOM   8162  H2  TIP3W4751       6.404   6.458  -9.668  1.00  0.00      WT1  H
+ATOM   8163  OH2 TIP3W4753      10.282  15.150   4.308  1.00  0.00      WT1  O
+ATOM   8164  H1  TIP3W4753      10.483  14.865   3.365  1.00  0.00      WT1  H
+ATOM   8165  H2  TIP3W4753      10.203  14.322   4.790  1.00  0.00      WT1  H
+ATOM   8166  OH2 TIP3W4754      -3.646  21.783   3.628  1.00  0.00      WT1  O
+ATOM   8167  H1  TIP3W4754      -4.273  21.183   3.239  1.00  0.00      WT1  H
+ATOM   8168  H2  TIP3W4754      -3.925  21.776   4.566  1.00  0.00      WT1  H
+ATOM   8169  OH2 TIP3W4755      13.412  16.040   1.468  1.00  0.00      WT1  O
+ATOM   8170  H1  TIP3W4755      13.796  15.125   1.495  1.00  0.00      WT1  H
+ATOM   8171  H2  TIP3W4755      13.636  16.333   0.559  1.00  0.00      WT1  H
+ATOM   8172  OH2 TIP3W4756      21.346  27.941   3.421  1.00  0.00      WT1  O
+ATOM   8173  H1  TIP3W4756      22.129  27.417   3.319  1.00  0.00      WT1  H
+ATOM   8174  H2  TIP3W4756      21.642  28.701   2.918  1.00  0.00      WT1  H
+ATOM   8175  OH2 TIP3W4758       8.528  21.181   6.911  1.00  0.00      WT1  O
+ATOM   8176  H1  TIP3W4758       7.948  20.452   6.799  1.00  0.00      WT1  H
+ATOM   8177  H2  TIP3W4758       8.850  21.241   6.002  1.00  0.00      WT1  H
+ATOM   8178  OH2 TIP3W4759     -12.740  13.753   0.247  1.00  0.00      WT1  O
+ATOM   8179  H1  TIP3W4759     -12.332  13.688   1.143  1.00  0.00      WT1  H
+ATOM   8180  H2  TIP3W4759     -12.098  14.367  -0.192  1.00  0.00      WT1  H
+ATOM   8181  OH2 TIP3W4760      -5.668  13.632   3.109  1.00  0.00      WT1  O
+ATOM   8182  H1  TIP3W4760      -5.952  13.763   4.021  1.00  0.00      WT1  H
+ATOM   8183  H2  TIP3W4760      -5.353  12.742   3.051  1.00  0.00      WT1  H
+ATOM   8184  OH2 TIP3W4761      12.342  20.272  19.965  1.00  0.00      WT1  O
+ATOM   8185  H1  TIP3W4761      12.038  20.620  20.828  1.00  0.00      WT1  H
+ATOM   8186  H2  TIP3W4761      12.594  19.407  20.164  1.00  0.00      WT1  H
+ATOM   8187  OH2 TIP3W4763      11.044  23.204  20.764  1.00  0.00      WT1  O
+ATOM   8188  H1  TIP3W4763      10.196  22.696  20.802  1.00  0.00      WT1  H
+ATOM   8189  H2  TIP3W4763      11.070  23.514  21.685  1.00  0.00      WT1  H
+ATOM   8190  OH2 TIP3W4767       9.958  25.953 -18.058  1.00  0.00      WT1  O
+ATOM   8191  H1  TIP3W4767      10.147  25.078 -18.375  1.00  0.00      WT1  H
+ATOM   8192  H2  TIP3W4767      10.337  26.562 -18.743  1.00  0.00      WT1  H
+ATOM   8193  OH2 TIP3W4768       4.369  19.786 -14.014  1.00  0.00      WT1  O
+ATOM   8194  H1  TIP3W4768       4.313  20.261 -14.810  1.00  0.00      WT1  H
+ATOM   8195  H2  TIP3W4768       3.488  19.344 -13.942  1.00  0.00      WT1  H
+ATOM   8196  OH2 TIP3W4770       3.286  27.253  -7.056  1.00  0.00      WT1  O
+ATOM   8197  H1  TIP3W4770       2.994  26.526  -6.431  1.00  0.00      WT1  H
+ATOM   8198  H2  TIP3W4770       3.303  28.116  -6.576  1.00  0.00      WT1  H
+ATOM   8199  OH2 TIP3W4774       8.628  22.486  -2.010  1.00  0.00      WT1  O
+ATOM   8200  H1  TIP3W4774       9.275  21.808  -2.317  1.00  0.00      WT1  H
+ATOM   8201  H2  TIP3W4774       9.032  23.397  -2.297  1.00  0.00      WT1  H
+ATOM   8202  OH2 TIP3W4775      11.060  20.344  10.521  1.00  0.00      WT1  O
+ATOM   8203  H1  TIP3W4775      11.937  20.678  10.685  1.00  0.00      WT1  H
+ATOM   8204  H2  TIP3W4775      11.033  19.616  11.168  1.00  0.00      WT1  H
+ATOM   8205  OH2 TIP3W4776      -3.686  15.370   5.087  1.00  0.00      WT1  O
+ATOM   8206  H1  TIP3W4776      -4.110  14.511   4.886  1.00  0.00      WT1  H
+ATOM   8207  H2  TIP3W4776      -3.517  15.315   6.066  1.00  0.00      WT1  H
+ATOM   8208  OH2 TIP3W4777       4.440  26.809   3.989  1.00  0.00      WT1  O
+ATOM   8209  H1  TIP3W4777       3.924  27.597   3.875  1.00  0.00      WT1  H
+ATOM   8210  H2  TIP3W4777       4.847  26.837   4.875  1.00  0.00      WT1  H
+ATOM   8211  OH2 TIP3W4778      15.659   8.198  18.193  1.00  0.00      WT1  O
+ATOM   8212  H1  TIP3W4778      15.813   7.527  18.884  1.00  0.00      WT1  H
+ATOM   8213  H2  TIP3W4778      15.050   8.753  18.672  1.00  0.00      WT1  H
+ATOM   8214  OH2 TIP3W4779      -8.131  19.368  19.086  1.00  0.00      WT1  O
+ATOM   8215  H1  TIP3W4779      -8.264  19.729  18.146  1.00  0.00      WT1  H
+ATOM   8216  H2  TIP3W4779      -8.764  19.891  19.630  1.00  0.00      WT1  H
+ATOM   8217  OH2 TIP3W4780      19.054  23.848  12.788  1.00  0.00      WT1  O
+ATOM   8218  H1  TIP3W4780      19.648  23.722  11.949  1.00  0.00      WT1  H
+ATOM   8219  H2  TIP3W4780      18.136  23.861  12.414  1.00  0.00      WT1  H
+ATOM   8220  OH2 TIP3W4782       3.219  21.469  21.332  1.00  0.00      WT1  O
+ATOM   8221  H1  TIP3W4782       3.367  20.815  20.617  1.00  0.00      WT1  H
+ATOM   8222  H2  TIP3W4782       3.132  22.297  20.876  1.00  0.00      WT1  H
+ATOM   8223  OH2 TIP3W4785       2.562  28.132  14.167  1.00  0.00      WT1  O
+ATOM   8224  H1  TIP3W4785       2.399  27.349  13.553  1.00  0.00      WT1  H
+ATOM   8225  H2  TIP3W4785       3.129  28.719  13.642  1.00  0.00      WT1  H
+ATOM   8226  OH2 TIP3W4787      13.942  -1.429 -22.921  1.00  0.00      WT1  O
+ATOM   8227  H1  TIP3W4787      14.069  -0.500 -22.790  1.00  0.00      WT1  H
+ATOM   8228  H2  TIP3W4787      14.823  -1.825 -22.662  1.00  0.00      WT1  H
+ATOM   8229  OH2 TIP3W4788      19.625  19.898 -20.672  1.00  0.00      WT1  O
+ATOM   8230  H1  TIP3W4788      20.187  19.427 -21.303  1.00  0.00      WT1  H
+ATOM   8231  H2  TIP3W4788      20.248  20.094 -19.975  1.00  0.00      WT1  H
+ATOM   8232  OH2 TIP3W4790      13.559  19.641 -15.999  1.00  0.00      WT1  O
+ATOM   8233  H1  TIP3W4790      12.639  19.425 -15.944  1.00  0.00      WT1  H
+ATOM   8234  H2  TIP3W4790      13.731  19.688 -16.975  1.00  0.00      WT1  H
+ATOM   8235  OH2 TIP3W4791       5.794  11.019 -20.645  1.00  0.00      WT1  O
+ATOM   8236  H1  TIP3W4791       6.768  11.244 -20.518  1.00  0.00      WT1  H
+ATOM   8237  H2  TIP3W4791       5.400  11.774 -20.349  1.00  0.00      WT1  H
+ATOM   8238  OH2 TIP3W4792       7.352  29.297  -8.384  1.00  0.00      WT1  O
+ATOM   8239  H1  TIP3W4792       7.148  28.432  -7.977  1.00  0.00      WT1  H
+ATOM   8240  H2  TIP3W4792       8.029  29.681  -7.778  1.00  0.00      WT1  H
+ATOM   8241  OH2 TIP3W4793       9.816  19.799  -7.677  1.00  0.00      WT1  O
+ATOM   8242  H1  TIP3W4793      10.659  19.522  -8.030  1.00  0.00      WT1  H
+ATOM   8243  H2  TIP3W4793       9.395  20.153  -8.438  1.00  0.00      WT1  H
+ATOM   8244  OH2 TIP3W4794      -8.457  31.566  -6.792  1.00  0.00      WT1  O
+ATOM   8245  H1  TIP3W4794      -9.113  31.954  -6.180  1.00  0.00      WT1  H
+ATOM   8246  H2  TIP3W4794      -7.637  31.655  -6.274  1.00  0.00      WT1  H
+ATOM   8247  OH2 TIP3W4796       8.873  29.057   7.925  1.00  0.00      WT1  O
+ATOM   8248  H1  TIP3W4796       8.240  28.922   8.645  1.00  0.00      WT1  H
+ATOM   8249  H2  TIP3W4796       8.831  28.276   7.439  1.00  0.00      WT1  H
+ATOM   8250  OH2 TIP3W4797       3.498 -24.803   0.826  1.00  0.00      WT1  O
+ATOM   8251  H1  TIP3W4797       3.789 -24.148   0.206  1.00  0.00      WT1  H
+ATOM   8252  H2  TIP3W4797       4.280 -25.301   1.095  1.00  0.00      WT1  H
+ATOM   8253  OH2 TIP3W4798      -2.901 -31.545  -0.842  1.00  0.00      WT1  O
+ATOM   8254  H1  TIP3W4798      -2.325 -30.912  -0.457  1.00  0.00      WT1  H
+ATOM   8255  H2  TIP3W4798      -3.082 -31.108  -1.707  1.00  0.00      WT1  H
+ATOM   8256  OH2 TIP3W4800      14.229 -31.766  11.862  1.00  0.00      WT1  O
+ATOM   8257  H1  TIP3W4800      13.591 -31.162  11.481  1.00  0.00      WT1  H
+ATOM   8258  H2  TIP3W4800      14.668 -31.197  12.493  1.00  0.00      WT1  H
+ATOM   8259  OH2 TIP3W4801       4.368 -27.908   8.865  1.00  0.00      WT1  O
+ATOM   8260  H1  TIP3W4801       5.308 -28.086   8.629  1.00  0.00      WT1  H
+ATOM   8261  H2  TIP3W4801       4.544 -27.068   9.296  1.00  0.00      WT1  H
+ATOM   8262  OH2 TIP3W4803       7.726  19.762  23.182  1.00  0.00      WT1  O
+ATOM   8263  H1  TIP3W4803       7.053  19.140  23.019  1.00  0.00      WT1  H
+ATOM   8264  H2  TIP3W4803       8.546  19.259  22.990  1.00  0.00      WT1  H
+ATOM   8265  OH2 TIP3W4806      14.439  20.626 -19.992  1.00  0.00      WT1  O
+ATOM   8266  H1  TIP3W4806      14.945  21.249 -19.438  1.00  0.00      WT1  H
+ATOM   8267  H2  TIP3W4806      13.881  20.229 -19.298  1.00  0.00      WT1  H
+ATOM   8268  OH2 TIP3W4808      18.577 -26.970 -18.992  1.00  0.00      WT1  O
+ATOM   8269  H1  TIP3W4808      17.990 -26.988 -18.194  1.00  0.00      WT1  H
+ATOM   8270  H2  TIP3W4808      18.829 -27.970 -19.001  1.00  0.00      WT1  H
+ATOM   8271  OH2 TIP3W4809      -6.688 -29.114 -21.546  1.00  0.00      WT1  O
+ATOM   8272  H1  TIP3W4809      -6.749 -28.430 -20.835  1.00  0.00      WT1  H
+ATOM   8273  H2  TIP3W4809      -7.521 -29.611 -21.405  1.00  0.00      WT1  H
+ATOM   8274  OH2 TIP3W4811      16.150  30.491  -6.648  1.00  0.00      WT1  O
+ATOM   8275  H1  TIP3W4811      16.254  31.393  -6.374  1.00  0.00      WT1  H
+ATOM   8276  H2  TIP3W4811      16.418  30.488  -7.636  1.00  0.00      WT1  H
+ATOM   8277  OH2 TIP3W4813      -1.212  15.878 -11.057  1.00  0.00      WT1  O
+ATOM   8278  H1  TIP3W4813      -1.502  16.843 -11.159  1.00  0.00      WT1  H
+ATOM   8279  H2  TIP3W4813      -0.546  15.717 -11.675  1.00  0.00      WT1  H
+ATOM   8280  OH2 TIP3W4814       7.595 -28.324  -0.175  1.00  0.00      WT1  O
+ATOM   8281  H1  TIP3W4814       8.466 -28.310   0.290  1.00  0.00      WT1  H
+ATOM   8282  H2  TIP3W4814       7.124 -28.976   0.345  1.00  0.00      WT1  H
+ATOM   8283  OH2 TIP3W4815       4.356 -30.050   3.631  1.00  0.00      WT1  O
+ATOM   8284  H1  TIP3W4815       4.651 -30.050   4.500  1.00  0.00      WT1  H
+ATOM   8285  H2  TIP3W4815       3.867 -29.231   3.603  1.00  0.00      WT1  H
+ATOM   8286  OH2 TIP3W4816      -3.290  18.665  -7.229  1.00  0.00      WT1  O
+ATOM   8287  H1  TIP3W4816      -3.540  19.293  -7.905  1.00  0.00      WT1  H
+ATOM   8288  H2  TIP3W4816      -2.979  17.936  -7.714  1.00  0.00      WT1  H
+ATOM   8289  OH2 TIP3W4817       0.093  16.742  16.477  1.00  0.00      WT1  O
+ATOM   8290  H1  TIP3W4817      -0.209  16.022  15.961  1.00  0.00      WT1  H
+ATOM   8291  H2  TIP3W4817      -0.745  17.148  16.704  1.00  0.00      WT1  H
+ATOM   8292  OH2 TIP3W4818      12.530  19.918  14.835  1.00  0.00      WT1  O
+ATOM   8293  H1  TIP3W4818      12.278  19.341  15.624  1.00  0.00      WT1  H
+ATOM   8294  H2  TIP3W4818      13.097  20.590  15.231  1.00  0.00      WT1  H
+ATOM   8295  OH2 TIP3W4819      19.559  30.458   7.645  1.00  0.00      WT1  O
+ATOM   8296  H1  TIP3W4819      20.527  30.489   7.733  1.00  0.00      WT1  H
+ATOM   8297  H2  TIP3W4819      19.281  31.413   7.695  1.00  0.00      WT1  H
+ATOM   8298  OH2 TIP3W4820      12.315 -28.768  -0.216  1.00  0.00      WT1  O
+ATOM   8299  H1  TIP3W4820      12.001 -29.673  -0.316  1.00  0.00      WT1  H
+ATOM   8300  H2  TIP3W4820      11.616 -28.390   0.383  1.00  0.00      WT1  H
+ATOM   8301  OH2 TIP3W4821       5.119 -28.245  18.927  1.00  0.00      WT1  O
+ATOM   8302  H1  TIP3W4821       4.942 -29.029  18.397  1.00  0.00      WT1  H
+ATOM   8303  H2  TIP3W4821       5.641 -27.601  18.416  1.00  0.00      WT1  H
+ATOM   8304  OH2 TIP3W4822      11.480 -31.365   1.343  1.00  0.00      WT1  O
+ATOM   8305  H1  TIP3W4822      10.787 -31.771   0.908  1.00  0.00      WT1  H
+ATOM   8306  H2  TIP3W4822      11.083 -31.014   2.195  1.00  0.00      WT1  H
+ATOM   8307  OH2 TIP3W4824      13.008  25.339  14.895  1.00  0.00      WT1  O
+ATOM   8308  H1  TIP3W4824      13.959  25.131  14.818  1.00  0.00      WT1  H
+ATOM   8309  H2  TIP3W4824      12.649  25.451  13.980  1.00  0.00      WT1  H
+ATOM   8310  OH2 TIP3W4825       5.629  26.598   6.667  1.00  0.00      WT1  O
+ATOM   8311  H1  TIP3W4825       6.534  26.845   6.373  1.00  0.00      WT1  H
+ATOM   8312  H2  TIP3W4825       5.740  25.692   7.023  1.00  0.00      WT1  H
+ATOM   8313  OH2 TIP3W4832      13.690  31.214  -9.630  1.00  0.00      WT1  O
+ATOM   8314  H1  TIP3W4832      14.605  30.885  -9.751  1.00  0.00      WT1  H
+ATOM   8315  H2  TIP3W4832      13.103  30.719 -10.252  1.00  0.00      WT1  H
+ATOM   8316  OH2 TIP3W4833      14.980  27.864 -19.442  1.00  0.00      WT1  O
+ATOM   8317  H1  TIP3W4833      15.826  27.365 -19.590  1.00  0.00      WT1  H
+ATOM   8318  H2  TIP3W4833      14.710  28.225 -20.317  1.00  0.00      WT1  H
+ATOM   8319  OH2 TIP3W4834      11.752 -29.458 -22.284  1.00  0.00      WT1  O
+ATOM   8320  H1  TIP3W4834      12.475 -28.789 -22.385  1.00  0.00      WT1  H
+ATOM   8321  H2  TIP3W4834      11.054 -28.976 -22.046  1.00  0.00      WT1  H
+ATOM   8322  OH2 TIP3W4835       5.095 -29.940 -16.641  1.00  0.00      WT1  O
+ATOM   8323  H1  TIP3W4835       5.380 -30.677 -17.204  1.00  0.00      WT1  H
+ATOM   8324  H2  TIP3W4835       4.094 -29.995 -16.601  1.00  0.00      WT1  H
+ATOM   8325  OH2 TIP3W4836      17.092 -32.045 -19.705  1.00  0.00      WT1  O
+ATOM   8326  H1  TIP3W4836      16.330 -32.079 -20.310  1.00  0.00      WT1  H
+ATOM   8327  H2  TIP3W4836      16.838 -31.471 -18.962  1.00  0.00      WT1  H
+ATOM   8328  OH2 TIP3W4837      -1.614 -28.992  -0.611  1.00  0.00      WT1  O
+ATOM   8329  H1  TIP3W4837      -1.117 -28.897   0.228  1.00  0.00      WT1  H
+ATOM   8330  H2  TIP3W4837      -2.009 -28.169  -0.640  1.00  0.00      WT1  H
+ATOM   8331  OH2 TIP3W4838       7.546  28.401   3.824  1.00  0.00      WT1  O
+ATOM   8332  H1  TIP3W4838       8.419  28.806   4.002  1.00  0.00      WT1  H
+ATOM   8333  H2  TIP3W4838       7.757  27.498   3.777  1.00  0.00      WT1  H
+ATOM   8334  OH2 TIP3W4839      15.676  25.836 -11.878  1.00  0.00      WT1  O
+ATOM   8335  H1  TIP3W4839      15.880  25.049 -11.387  1.00  0.00      WT1  H
+ATOM   8336  H2  TIP3W4839      14.963  26.275 -11.382  1.00  0.00      WT1  H
+ATOM   8337  OH2 TIP3W4840      16.549  28.298   3.242  1.00  0.00      WT1  O
+ATOM   8338  H1  TIP3W4840      16.146  28.392   2.376  1.00  0.00      WT1  H
+ATOM   8339  H2  TIP3W4840      17.407  27.930   3.001  1.00  0.00      WT1  H
+ATOM   8340  OH2 TIP3W4842      11.733  22.580  13.163  1.00  0.00      WT1  O
+ATOM   8341  H1  TIP3W4842      11.215  23.330  13.142  1.00  0.00      WT1  H
+ATOM   8342  H2  TIP3W4842      11.668  22.281  14.074  1.00  0.00      WT1  H
+ATOM   8343  OH2 TIP3W4844      12.240 -31.097   9.986  1.00  0.00      WT1  O
+ATOM   8344  H1  TIP3W4844      11.432 -31.290  10.467  1.00  0.00      WT1  H
+ATOM   8345  H2  TIP3W4844      12.067 -31.444   9.083  1.00  0.00      WT1  H
+ATOM   8346  OH2 TIP3W4849      -6.078 -22.829 -15.513  1.00  0.00      WT1  O
+ATOM   8347  H1  TIP3W4849      -6.342 -23.369 -16.260  1.00  0.00      WT1  H
+ATOM   8348  H2  TIP3W4849      -5.282 -22.386 -15.678  1.00  0.00      WT1  H
+ATOM   8349  OH2 TIP3W4851      18.142 -10.899 -22.363  1.00  0.00      WT1  O
+ATOM   8350  H1  TIP3W4851      17.530 -10.287 -22.828  1.00  0.00      WT1  H
+ATOM   8351  H2  TIP3W4851      18.900 -10.291 -22.126  1.00  0.00      WT1  H
+ATOM   8352  OH2 TIP3W4852       6.502  29.888 -21.137  1.00  0.00      WT1  O
+ATOM   8353  H1  TIP3W4852       6.584  30.759 -21.466  1.00  0.00      WT1  H
+ATOM   8354  H2  TIP3W4852       7.363  29.655 -20.794  1.00  0.00      WT1  H
+ATOM   8355  OH2 TIP3W4853       9.399 -27.608 -21.890  1.00  0.00      WT1  O
+ATOM   8356  H1  TIP3W4853       9.167 -27.524 -20.923  1.00  0.00      WT1  H
+ATOM   8357  H2  TIP3W4853       8.491 -27.619 -22.345  1.00  0.00      WT1  H
+ATOM   8358  OH2 TIP3W4854      19.384  29.659  -7.002  1.00  0.00      WT1  O
+ATOM   8359  H1  TIP3W4854      20.081  29.435  -6.332  1.00  0.00      WT1  H
+ATOM   8360  H2  TIP3W4854      19.347  30.559  -6.976  1.00  0.00      WT1  H
+ATOM   8361  OH2 TIP3W4855       5.590 -17.975  -3.034  1.00  0.00      WT1  O
+ATOM   8362  H1  TIP3W4855       5.873 -18.900  -3.008  1.00  0.00      WT1  H
+ATOM   8363  H2  TIP3W4855       5.657 -17.725  -2.108  1.00  0.00      WT1  H
+ATOM   8364  OH2 TIP3W4857      -2.308 -19.873  -6.122  1.00  0.00      WT1  O
+ATOM   8365  H1  TIP3W4857      -2.671 -20.478  -6.797  1.00  0.00      WT1  H
+ATOM   8366  H2  TIP3W4857      -1.455 -20.355  -5.775  1.00  0.00      WT1  H
+ATOM   8367  OH2 TIP3W4859       8.983  23.505  -5.623  1.00  0.00      WT1  O
+ATOM   8368  H1  TIP3W4859       9.372  24.144  -6.261  1.00  0.00      WT1  H
+ATOM   8369  H2  TIP3W4859       8.954  23.978  -4.762  1.00  0.00      WT1  H
+ATOM   8370  OH2 TIP3W4860      18.822  21.627   0.402  1.00  0.00      WT1  O
+ATOM   8371  H1  TIP3W4860      18.036  22.085   0.664  1.00  0.00      WT1  H
+ATOM   8372  H2  TIP3W4860      19.182  21.460   1.295  1.00  0.00      WT1  H
+ATOM   8373  OH2 TIP3W4861      18.463 -27.550   6.765  1.00  0.00      WT1  O
+ATOM   8374  H1  TIP3W4861      19.034 -27.697   7.555  1.00  0.00      WT1  H
+ATOM   8375  H2  TIP3W4861      18.590 -26.611   6.619  1.00  0.00      WT1  H
+ATOM   8376  OH2 TIP3W4862      -1.295  28.010   6.576  1.00  0.00      WT1  O
+ATOM   8377  H1  TIP3W4862      -0.359  28.001   6.260  1.00  0.00      WT1  H
+ATOM   8378  H2  TIP3W4862      -1.787  28.225   5.793  1.00  0.00      WT1  H
+ATOM   8379  OH2 TIP3W4864      11.151 -11.849  19.224  1.00  0.00      WT1  O
+ATOM   8380  H1  TIP3W4864      11.289 -12.595  18.603  1.00  0.00      WT1  H
+ATOM   8381  H2  TIP3W4864      11.028 -12.378  20.029  1.00  0.00      WT1  H
+ATOM   8382  OH2 TIP3W4865      15.850  27.689  20.448  1.00  0.00      WT1  O
+ATOM   8383  H1  TIP3W4865      15.635  28.631  20.209  1.00  0.00      WT1  H
+ATOM   8384  H2  TIP3W4865      16.263  27.803  21.350  1.00  0.00      WT1  H
+ATOM   8385  OH2 TIP3W4866       6.426 -30.510  10.462  1.00  0.00      WT1  O
+ATOM   8386  H1  TIP3W4866       7.316 -30.241  10.692  1.00  0.00      WT1  H
+ATOM   8387  H2  TIP3W4866       5.950 -29.721  10.627  1.00  0.00      WT1  H
+ATOM   8388  OH2 TIP3W4867       7.144  29.765  20.055  1.00  0.00      WT1  O
+ATOM   8389  H1  TIP3W4867       7.422  29.995  20.930  1.00  0.00      WT1  H
+ATOM   8390  H2  TIP3W4867       6.498  30.496  19.803  1.00  0.00      WT1  H
+ATOM   8391  OH2 TIP3W4872      15.880  -9.385 -22.834  1.00  0.00      WT1  O
+ATOM   8392  H1  TIP3W4872      15.363  -8.558 -22.881  1.00  0.00      WT1  H
+ATOM   8393  H2  TIP3W4872      15.273  -9.885 -22.318  1.00  0.00      WT1  H
+ATOM   8394  OH2 TIP3W4875       9.666 -29.286 -17.464  1.00  0.00      WT1  O
+ATOM   8395  H1  TIP3W4875       9.766 -29.543 -16.548  1.00  0.00      WT1  H
+ATOM   8396  H2  TIP3W4875      10.183 -29.988 -17.919  1.00  0.00      WT1  H
+ATOM   8397  OH2 TIP3W4878      13.604  28.838   3.595  1.00  0.00      WT1  O
+ATOM   8398  H1  TIP3W4878      13.454  29.045   2.666  1.00  0.00      WT1  H
+ATOM   8399  H2  TIP3W4878      14.566  28.662   3.652  1.00  0.00      WT1  H
+ATOM   8400  OH2 TIP3W4879       5.435  23.272  -3.340  1.00  0.00      WT1  O
+ATOM   8401  H1  TIP3W4879       6.020  22.734  -2.959  1.00  0.00      WT1  H
+ATOM   8402  H2  TIP3W4879       5.649  24.098  -2.950  1.00  0.00      WT1  H
+ATOM   8403  OH2 TIP3W4880      12.578 -27.964   3.036  1.00  0.00      WT1  O
+ATOM   8404  H1  TIP3W4880      12.842 -27.771   2.121  1.00  0.00      WT1  H
+ATOM   8405  H2  TIP3W4880      12.670 -28.923   3.094  1.00  0.00      WT1  H
+ATOM   8406  OH2 TIP3W4881       4.322 -16.136  15.594  1.00  0.00      WT1  O
+ATOM   8407  H1  TIP3W4881       4.975 -16.608  16.156  1.00  0.00      WT1  H
+ATOM   8408  H2  TIP3W4881       4.530 -16.539  14.716  1.00  0.00      WT1  H
+ATOM   8409  OH2 TIP3W4882      14.065 -22.893  18.594  1.00  0.00      WT1  O
+ATOM   8410  H1  TIP3W4882      14.588 -22.203  18.217  1.00  0.00      WT1  H
+ATOM   8411  H2  TIP3W4882      13.251 -22.830  18.033  1.00  0.00      WT1  H
+ATOM   8412  OH2 TIP3W4883      17.934  27.717  17.240  1.00  0.00      WT1  O
+ATOM   8413  H1  TIP3W4883      18.871  27.715  17.625  1.00  0.00      WT1  H
+ATOM   8414  H2  TIP3W4883      18.010  26.988  16.562  1.00  0.00      WT1  H
+ATOM   8415  OH2 TIP3W4884      20.845 -26.520   9.789  1.00  0.00      WT1  O
+ATOM   8416  H1  TIP3W4884      20.550 -27.312   9.229  1.00  0.00      WT1  H
+ATOM   8417  H2  TIP3W4884      20.025 -26.370  10.358  1.00  0.00      WT1  H
+ATOM   8418  OH2 TIP3W4885      13.344  28.461  21.301  1.00  0.00      WT1  O
+ATOM   8419  H1  TIP3W4885      12.569  28.807  20.889  1.00  0.00      WT1  H
+ATOM   8420  H2  TIP3W4885      14.116  28.731  20.692  1.00  0.00      WT1  H
+ATOM   8421  OH2 TIP3W4887       0.994 -29.013  13.656  1.00  0.00      WT1  O
+ATOM   8422  H1  TIP3W4887       1.856 -29.412  13.762  1.00  0.00      WT1  H
+ATOM   8423  H2  TIP3W4887       0.490 -29.716  13.145  1.00  0.00      WT1  H
+ATOM   8424  OH2 TIP3W4890      17.382  14.577 -21.732  1.00  0.00      WT1  O
+ATOM   8425  H1  TIP3W4890      16.435  14.603 -21.607  1.00  0.00      WT1  H
+ATOM   8426  H2  TIP3W4890      17.601  15.441 -22.074  1.00  0.00      WT1  H
+ATOM   8427  OH2 TIP3W4893      16.477 -18.310 -12.675  1.00  0.00      WT1  O
+ATOM   8428  H1  TIP3W4893      15.770 -17.946 -13.233  1.00  0.00      WT1  H
+ATOM   8429  H2  TIP3W4893      16.288 -17.982 -11.778  1.00  0.00      WT1  H
+ATOM   8430  OH2 TIP3W4896      14.955 -25.403  -5.824  1.00  0.00      WT1  O
+ATOM   8431  H1  TIP3W4896      14.881 -26.407  -5.764  1.00  0.00      WT1  H
+ATOM   8432  H2  TIP3W4896      14.131 -25.223  -6.288  1.00  0.00      WT1  H
+ATOM   8433  OH2 TIP3W4897      12.122 -22.547 -15.454  1.00  0.00      WT1  O
+ATOM   8434  H1  TIP3W4897      11.830 -23.440 -15.371  1.00  0.00      WT1  H
+ATOM   8435  H2  TIP3W4897      11.602 -22.242 -16.193  1.00  0.00      WT1  H
+ATOM   8436  OH2 TIP3W4899       4.398 -25.406  -6.614  1.00  0.00      WT1  O
+ATOM   8437  H1  TIP3W4899       5.116 -26.070  -6.436  1.00  0.00      WT1  H
+ATOM   8438  H2  TIP3W4899       3.868 -25.359  -5.790  1.00  0.00      WT1  H
+ATOM   8439  OH2 TIP3W4900       3.334  23.760   5.195  1.00  0.00      WT1  O
+ATOM   8440  H1  TIP3W4900       4.052  23.335   5.705  1.00  0.00      WT1  H
+ATOM   8441  H2  TIP3W4900       3.608  23.598   4.251  1.00  0.00      WT1  H
+ATOM   8442  OH2 TIP3W4901      -3.247 -29.790  18.913  1.00  0.00      WT1  O
+ATOM   8443  H1  TIP3W4901      -2.827 -29.405  18.142  1.00  0.00      WT1  H
+ATOM   8444  H2  TIP3W4901      -2.537 -29.753  19.530  1.00  0.00      WT1  H
+ATOM   8445  OH2 TIP3W4902      13.174 -13.454   8.892  1.00  0.00      WT1  O
+ATOM   8446  H1  TIP3W4902      12.823 -13.496   9.773  1.00  0.00      WT1  H
+ATOM   8447  H2  TIP3W4902      13.487 -14.317   8.760  1.00  0.00      WT1  H
+ATOM   8448  OH2 TIP3W4903       8.339 -24.478   9.975  1.00  0.00      WT1  O
+ATOM   8449  H1  TIP3W4903       9.248 -24.432   9.495  1.00  0.00      WT1  H
+ATOM   8450  H2  TIP3W4903       8.306 -25.440  10.195  1.00  0.00      WT1  H
+ATOM   8451  OH2 TIP3W4904       2.733  30.293 -13.058  1.00  0.00      WT1  O
+ATOM   8452  H1  TIP3W4904       2.732  30.977 -12.369  1.00  0.00      WT1  H
+ATOM   8453  H2  TIP3W4904       3.376  29.697 -12.734  1.00  0.00      WT1  H
+ATOM   8454  OH2 TIP3W4905       1.901 -15.048  16.708  1.00  0.00      WT1  O
+ATOM   8455  H1  TIP3W4905       2.748 -15.376  16.299  1.00  0.00      WT1  H
+ATOM   8456  H2  TIP3W4905       2.133 -14.164  17.044  1.00  0.00      WT1  H
+ATOM   8457  OH2 TIP3W4908       8.720 -21.918  13.837  1.00  0.00      WT1  O
+ATOM   8458  H1  TIP3W4908       9.113 -22.531  14.462  1.00  0.00      WT1  H
+ATOM   8459  H2  TIP3W4908       9.162 -22.214  13.006  1.00  0.00      WT1  H
+ATOM   8460  OH2 TIP3W4911      14.682 -27.553  19.715  1.00  0.00      WT1  O
+ATOM   8461  H1  TIP3W4911      15.339 -27.493  20.365  1.00  0.00      WT1  H
+ATOM   8462  H2  TIP3W4911      14.713 -26.699  19.287  1.00  0.00      WT1  H
+ATOM   8463  OH2 TIP3W4914      18.290 -23.087 -20.345  1.00  0.00      WT1  O
+ATOM   8464  H1  TIP3W4914      18.322 -23.137 -21.289  1.00  0.00      WT1  H
+ATOM   8465  H2  TIP3W4914      17.425 -22.827 -20.136  1.00  0.00      WT1  H
+ATOM   8466  OH2 TIP3W4915      10.566 -30.439 -14.918  1.00  0.00      WT1  O
+ATOM   8467  H1  TIP3W4915      10.103 -31.173 -15.297  1.00  0.00      WT1  H
+ATOM   8468  H2  TIP3W4915      11.218 -30.848 -14.285  1.00  0.00      WT1  H
+ATOM   8469  OH2 TIP3W4916       5.224 -18.497 -19.011  1.00  0.00      WT1  O
+ATOM   8470  H1  TIP3W4916       4.276 -18.731 -19.136  1.00  0.00      WT1  H
+ATOM   8471  H2  TIP3W4916       5.245 -17.768 -18.389  1.00  0.00      WT1  H
+ATOM   8472  OH2 TIP3W4918      16.509  30.852  -9.744  1.00  0.00      WT1  O
+ATOM   8473  H1  TIP3W4918      16.812  31.533 -10.353  1.00  0.00      WT1  H
+ATOM   8474  H2  TIP3W4918      17.062  30.109  -9.971  1.00  0.00      WT1  H
+ATOM   8475  OH2 TIP3W4919      21.696 -16.446  -5.388  1.00  0.00      WT1  O
+ATOM   8476  H1  TIP3W4919      21.733 -15.568  -5.677  1.00  0.00      WT1  H
+ATOM   8477  H2  TIP3W4919      21.205 -16.387  -4.567  1.00  0.00      WT1  H
+ATOM   8478  OH2 TIP3W4920      13.198  -3.570   8.132  1.00  0.00      WT1  O
+ATOM   8479  H1  TIP3W4920      13.294  -3.594   9.136  1.00  0.00      WT1  H
+ATOM   8480  H2  TIP3W4920      14.126  -3.602   7.884  1.00  0.00      WT1  H
+ATOM   8481  OH2 TIP3W4922       6.547 -16.161 -10.309  1.00  0.00      WT1  O
+ATOM   8482  H1  TIP3W4922       7.411 -15.981  -9.940  1.00  0.00      WT1  H
+ATOM   8483  H2  TIP3W4922       5.972 -15.588  -9.839  1.00  0.00      WT1  H
+ATOM   8484  OH2 TIP3W4923       6.893  31.395  -0.265  1.00  0.00      WT1  O
+ATOM   8485  H1  TIP3W4923       7.483  32.132  -0.079  1.00  0.00      WT1  H
+ATOM   8486  H2  TIP3W4923       7.375  30.667   0.109  1.00  0.00      WT1  H
+ATOM   8487  OH2 TIP3W4924      11.501 -29.215  -7.808  1.00  0.00      WT1  O
+ATOM   8488  H1  TIP3W4924      11.976 -29.271  -8.640  1.00  0.00      WT1  H
+ATOM   8489  H2  TIP3W4924      10.545 -29.221  -8.173  1.00  0.00      WT1  H
+ATOM   8490  OH2 TIP3W4925      12.835 -18.933  18.182  1.00  0.00      WT1  O
+ATOM   8491  H1  TIP3W4925      13.620 -18.664  18.646  1.00  0.00      WT1  H
+ATOM   8492  H2  TIP3W4925      12.510 -19.563  18.831  1.00  0.00      WT1  H
+ATOM   8493  OH2 TIP3W4926      16.760 -18.435   7.951  1.00  0.00      WT1  O
+ATOM   8494  H1  TIP3W4926      16.649 -18.007   7.085  1.00  0.00      WT1  H
+ATOM   8495  H2  TIP3W4926      17.751 -18.770   7.895  1.00  0.00      WT1  H
+ATOM   8496  OH2 TIP3W4927       9.546 -27.644  13.594  1.00  0.00      WT1  O
+ATOM   8497  H1  TIP3W4927       9.877 -28.023  14.421  1.00  0.00      WT1  H
+ATOM   8498  H2  TIP3W4927      10.265 -27.086  13.269  1.00  0.00      WT1  H
+ATOM   8499  OH2 TIP3W4930       2.404  29.265   9.906  1.00  0.00      WT1  O
+ATOM   8500  H1  TIP3W4930       2.919  29.656   9.202  1.00  0.00      WT1  H
+ATOM   8501  H2  TIP3W4930       1.798  28.763   9.408  1.00  0.00      WT1  H
+ATOM   8502  OH2 TIP3W4933       3.403 -12.409  20.054  1.00  0.00      WT1  O
+ATOM   8503  H1  TIP3W4933       2.534 -12.892  19.798  1.00  0.00      WT1  H
+ATOM   8504  H2  TIP3W4933       4.001 -13.097  20.381  1.00  0.00      WT1  H
+ATOM   8505  OH2 TIP3W4936      13.896 -15.210 -14.761  1.00  0.00      WT1  O
+ATOM   8506  H1  TIP3W4936      13.420 -15.975 -15.099  1.00  0.00      WT1  H
+ATOM   8507  H2  TIP3W4936      14.831 -15.381 -15.047  1.00  0.00      WT1  H
+ATOM   8508  OH2 TIP3W4937       3.299 -29.191 -19.992  1.00  0.00      WT1  O
+ATOM   8509  H1  TIP3W4937       2.633 -29.778 -19.525  1.00  0.00      WT1  H
+ATOM   8510  H2  TIP3W4937       3.782 -28.778 -19.279  1.00  0.00      WT1  H
+ATOM   8511  OH2 TIP3W4941       5.704 -25.751   4.674  1.00  0.00      WT1  O
+ATOM   8512  H1  TIP3W4941       6.319 -26.442   4.381  1.00  0.00      WT1  H
+ATOM   8513  H2  TIP3W4941       5.964 -25.015   4.074  1.00  0.00      WT1  H
+ATOM   8514  OH2 TIP3W4942      12.408 -25.145 -10.174  1.00  0.00      WT1  O
+ATOM   8515  H1  TIP3W4942      12.261 -26.079 -10.182  1.00  0.00      WT1  H
+ATOM   8516  H2  TIP3W4942      11.611 -24.732  -9.821  1.00  0.00      WT1  H
+ATOM   8517  OH2 TIP3W4945       5.518 -16.727   8.508  1.00  0.00      WT1  O
+ATOM   8518  H1  TIP3W4945       5.795 -17.639   8.605  1.00  0.00      WT1  H
+ATOM   8519  H2  TIP3W4945       6.032 -16.227   9.103  1.00  0.00      WT1  H
+ATOM   8520  OH2 TIP3W4946       7.421  -7.507   3.289  1.00  0.00      WT1  O
+ATOM   8521  H1  TIP3W4946       7.207  -7.041   4.119  1.00  0.00      WT1  H
+ATOM   8522  H2  TIP3W4946       6.612  -7.317   2.751  1.00  0.00      WT1  H
+ATOM   8523  OH2 TIP3W4947      18.984 -32.326   8.981  1.00  0.00      WT1  O
+ATOM   8524  H1  TIP3W4947      17.996 -32.370   9.133  1.00  0.00      WT1  H
+ATOM   8525  H2  TIP3W4947      19.305 -32.348   9.843  1.00  0.00      WT1  H
+ATOM   8526  OH2 TIP3W4951       6.828 -23.894  21.411  1.00  0.00      WT1  O
+ATOM   8527  H1  TIP3W4951       7.714 -23.743  21.393  1.00  0.00      WT1  H
+ATOM   8528  H2  TIP3W4951       6.604 -24.082  20.483  1.00  0.00      WT1  H
+ATOM   8529  OH2 TIP3W4957      15.340 -20.180 -15.183  1.00  0.00      WT1  O
+ATOM   8530  H1  TIP3W4957      14.958 -19.921 -14.354  1.00  0.00      WT1  H
+ATOM   8531  H2  TIP3W4957      15.194 -21.150 -15.256  1.00  0.00      WT1  H
+ATOM   8532  OH2 TIP3W4961       2.499 -19.016   8.419  1.00  0.00      WT1  O
+ATOM   8533  H1  TIP3W4961       3.287 -19.061   9.067  1.00  0.00      WT1  H
+ATOM   8534  H2  TIP3W4961       2.045 -18.192   8.663  1.00  0.00      WT1  H
+ATOM   8535  OH2 TIP3W4963       4.711 -20.519  -5.483  1.00  0.00      WT1  O
+ATOM   8536  H1  TIP3W4963       3.879 -19.977  -5.176  1.00  0.00      WT1  H
+ATOM   8537  H2  TIP3W4963       5.384 -19.809  -5.498  1.00  0.00      WT1  H
+ATOM   8538  OH2 TIP3W4964      17.725 -19.499   3.207  1.00  0.00      WT1  O
+ATOM   8539  H1  TIP3W4964      18.492 -20.076   3.058  1.00  0.00      WT1  H
+ATOM   8540  H2  TIP3W4964      17.936 -19.037   4.071  1.00  0.00      WT1  H
+ATOM   8541  OH2 TIP3W4965      16.703  -9.616  -7.099  1.00  0.00      WT1  O
+ATOM   8542  H1  TIP3W4965      17.363  -9.024  -7.574  1.00  0.00      WT1  H
+ATOM   8543  H2  TIP3W4965      16.203 -10.003  -7.825  1.00  0.00      WT1  H
+ATOM   8544  OH2 TIP3W4966      15.857 -20.442  10.794  1.00  0.00      WT1  O
+ATOM   8545  H1  TIP3W4966      16.735 -20.008  11.017  1.00  0.00      WT1  H
+ATOM   8546  H2  TIP3W4966      15.800 -21.055  11.550  1.00  0.00      WT1  H
+ATOM   8547  OH2 TIP3W4971     -16.749 -10.845  18.627  1.00  0.00      WT1  O
+ATOM   8548  H1  TIP3W4971     -17.324 -10.681  19.342  1.00  0.00      WT1  H
+ATOM   8549  H2  TIP3W4971     -16.272 -10.002  18.433  1.00  0.00      WT1  H
+ATOM   8550  OH2 TIP3W4979      11.403  -2.327  -0.971  1.00  0.00      WT1  O
+ATOM   8551  H1  TIP3W4979      10.734  -1.657  -0.760  1.00  0.00      WT1  H
+ATOM   8552  H2  TIP3W4979      11.222  -3.092  -0.409  1.00  0.00      WT1  H
+ATOM   8553  OH2 TIP3W4980       9.782 -23.637 -22.254  1.00  0.00      WT1  O
+ATOM   8554  H1  TIP3W4980       8.908 -23.378 -22.056  1.00  0.00      WT1  H
+ATOM   8555  H2  TIP3W4980       9.720 -24.314 -23.008  1.00  0.00      WT1  H
+ATOM   8556  OH2 TIP3W4981      -1.593 -15.870  -7.353  1.00  0.00      WT1  O
+ATOM   8557  H1  TIP3W4981      -1.944 -16.770  -7.638  1.00  0.00      WT1  H
+ATOM   8558  H2  TIP3W4981      -2.172 -15.275  -7.885  1.00  0.00      WT1  H
+ATOM   8559  OH2 TIP3W4982       8.203  -8.250 -10.945  1.00  0.00      WT1  O
+ATOM   8560  H1  TIP3W4982       8.174  -7.624 -10.180  1.00  0.00      WT1  H
+ATOM   8561  H2  TIP3W4982       8.886  -8.833 -10.609  1.00  0.00      WT1  H
+ATOM   8562  OH2 TIP3W4983       5.741 -15.557  -4.178  1.00  0.00      WT1  O
+ATOM   8563  H1  TIP3W4983       5.596 -16.385  -3.581  1.00  0.00      WT1  H
+ATOM   8564  H2  TIP3W4983       6.136 -14.916  -3.606  1.00  0.00      WT1  H
+ATOM   8565  OH2 TIP3W4985      20.930 -13.993  -0.857  1.00  0.00      WT1  O
+ATOM   8566  H1  TIP3W4985      21.132 -13.078  -1.074  1.00  0.00      WT1  H
+ATOM   8567  H2  TIP3W4985      21.397 -14.459  -1.527  1.00  0.00      WT1  H
+ATOM   8568  OH2 TIP3W4986       6.802 -19.188   9.050  1.00  0.00      WT1  O
+ATOM   8569  H1  TIP3W4986       7.759 -19.115   9.239  1.00  0.00      WT1  H
+ATOM   8570  H2  TIP3W4986       6.703 -20.086   8.771  1.00  0.00      WT1  H
+ATOM   8571  OH2 TIP3W4987       5.117  -3.839  17.769  1.00  0.00      WT1  O
+ATOM   8572  H1  TIP3W4987       4.176  -4.088  17.642  1.00  0.00      WT1  H
+ATOM   8573  H2  TIP3W4987       5.427  -3.894  16.845  1.00  0.00      WT1  H
+ATOM   8574  OH2 TIP3W4988      15.581 -20.672   4.523  1.00  0.00      WT1  O
+ATOM   8575  H1  TIP3W4988      14.995 -19.957   4.279  1.00  0.00      WT1  H
+ATOM   8576  H2  TIP3W4988      16.325 -20.596   3.930  1.00  0.00      WT1  H
+ATOM   8577  OH2 TIP3W4989      19.564  -3.643  20.598  1.00  0.00      WT1  O
+ATOM   8578  H1  TIP3W4989      20.243  -4.164  20.059  1.00  0.00      WT1  H
+ATOM   8579  H2  TIP3W4989      19.830  -3.681  21.471  1.00  0.00      WT1  H
+ATOM   8580  OH2 TIP3W4991      14.519 -20.128  21.543  1.00  0.00      WT1  O
+ATOM   8581  H1  TIP3W4991      13.752 -19.753  22.026  1.00  0.00      WT1  H
+ATOM   8582  H2  TIP3W4991      14.996 -19.295  21.225  1.00  0.00      WT1  H
+ATOM   8583  OH2 TIP3W4993      14.490 -20.178   8.042  1.00  0.00      WT1  O
+ATOM   8584  H1  TIP3W4993      14.066 -19.635   7.364  1.00  0.00      WT1  H
+ATOM   8585  H2  TIP3W4993      15.289 -19.803   8.331  1.00  0.00      WT1  H
+ATOM   8586  OH2 TIP3W4995      16.862 -28.237  21.831  1.00  0.00      WT1  O
+ATOM   8587  H1  TIP3W4995      17.290 -28.989  22.263  1.00  0.00      WT1  H
+ATOM   8588  H2  TIP3W4995      16.517 -27.673  22.575  1.00  0.00      WT1  H
+ATOM   8589  OH2 TIP3W4996      20.823 -20.239 -20.708  1.00  0.00      WT1  O
+ATOM   8590  H1  TIP3W4996      20.093 -20.496 -21.200  1.00  0.00      WT1  H
+ATOM   8591  H2  TIP3W4996      21.338 -21.102 -20.494  1.00  0.00      WT1  H
+ATOM   8592  OH2 TIP3W4998      16.363  -2.688 -22.270  1.00  0.00      WT1  O
+ATOM   8593  H1  TIP3W4998      16.891  -3.117 -22.977  1.00  0.00      WT1  H
+ATOM   8594  H2  TIP3W4998      17.113  -2.359 -21.582  1.00  0.00      WT1  H
+ATOM   8595  OH2 TIP3W4999       5.140  -7.216  -6.795  1.00  0.00      WT1  O
+ATOM   8596  H1  TIP3W4999       5.592  -7.109  -5.912  1.00  0.00      WT1  H
+ATOM   8597  H2  TIP3W4999       5.708  -7.828  -7.273  1.00  0.00      WT1  H
+ATOM   8598  OH2 TIP3W5000      13.242  -6.505  -6.234  1.00  0.00      WT1  O
+ATOM   8599  H1  TIP3W5000      14.116  -6.832  -6.029  1.00  0.00      WT1  H
+ATOM   8600  H2  TIP3W5000      13.041  -6.878  -7.185  1.00  0.00      WT1  H
+ATOM   8601  OH2 TIP3W5001       9.758 -10.493  -7.828  1.00  0.00      WT1  O
+ATOM   8602  H1  TIP3W5001      10.433 -10.074  -7.336  1.00  0.00      WT1  H
+ATOM   8603  H2  TIP3W5001       9.966 -10.287  -8.741  1.00  0.00      WT1  H
+ATOM   8604  OH2 TIP3W5002      19.332  -9.068 -13.413  1.00  0.00      WT1  O
+ATOM   8605  H1  TIP3W5002      18.776  -9.395 -14.134  1.00  0.00      WT1  H
+ATOM   8606  H2  TIP3W5002      19.411  -8.074 -13.660  1.00  0.00      WT1  H
+ATOM   8607  OH2 TIP3W5003      15.298 -10.286   4.002  1.00  0.00      WT1  O
+ATOM   8608  H1  TIP3W5003      14.452 -10.104   4.445  1.00  0.00      WT1  H
+ATOM   8609  H2  TIP3W5003      15.750  -9.403   4.052  1.00  0.00      WT1  H
+ATOM   8610  OH2 TIP3W5005      10.665 -13.190  -9.471  1.00  0.00      WT1  O
+ATOM   8611  H1  TIP3W5005      11.446 -13.814  -9.638  1.00  0.00      WT1  H
+ATOM   8612  H2  TIP3W5005      11.100 -12.315  -9.448  1.00  0.00      WT1  H
+ATOM   8613  OH2 TIP3W5007      13.061 -20.611   1.744  1.00  0.00      WT1  O
+ATOM   8614  H1  TIP3W5007      13.809 -20.126   1.498  1.00  0.00      WT1  H
+ATOM   8615  H2  TIP3W5007      12.607 -19.924   2.362  1.00  0.00      WT1  H
+ATOM   8616  OH2 TIP3W5009       5.749 -16.928  -0.441  1.00  0.00      WT1  O
+ATOM   8617  H1  TIP3W5009       6.321 -16.370   0.035  1.00  0.00      WT1  H
+ATOM   8618  H2  TIP3W5009       6.084 -17.817  -0.300  1.00  0.00      WT1  H
+ATOM   8619  OH2 TIP3W5010      19.611 -14.827  10.914  1.00  0.00      WT1  O
+ATOM   8620  H1  TIP3W5010      20.294 -15.395  10.542  1.00  0.00      WT1  H
+ATOM   8621  H2  TIP3W5010      19.194 -14.396  10.135  1.00  0.00      WT1  H
+ATOM   8622  OH2 TIP3W5012       7.715  -4.309  19.499  1.00  0.00      WT1  O
+ATOM   8623  H1  TIP3W5012       6.841  -4.470  19.087  1.00  0.00      WT1  H
+ATOM   8624  H2  TIP3W5012       8.047  -3.574  18.972  1.00  0.00      WT1  H
+ATOM   8625  OH2 TIP3W5013      -3.750 -14.359  17.915  1.00  0.00      WT1  O
+ATOM   8626  H1  TIP3W5013      -2.932 -13.999  17.688  1.00  0.00      WT1  H
+ATOM   8627  H2  TIP3W5013      -3.630 -14.693  18.869  1.00  0.00      WT1  H
+ATOM   8628  OH2 TIP3W5021      12.784  -1.102 -14.162  1.00  0.00      WT1  O
+ATOM   8629  H1  TIP3W5021      12.833  -2.067 -14.284  1.00  0.00      WT1  H
+ATOM   8630  H2  TIP3W5021      11.895  -0.989 -13.823  1.00  0.00      WT1  H
+ATOM   8631  OH2 TIP3W5023      11.131  -2.996 -16.143  1.00  0.00      WT1  O
+ATOM   8632  H1  TIP3W5023      10.585  -2.521 -16.792  1.00  0.00      WT1  H
+ATOM   8633  H2  TIP3W5023      11.929  -3.118 -16.679  1.00  0.00      WT1  H
+ATOM   8634  OH2 TIP3W5024      11.006  -3.482  12.173  1.00  0.00      WT1  O
+ATOM   8635  H1  TIP3W5024      11.102  -3.375  13.103  1.00  0.00      WT1  H
+ATOM   8636  H2  TIP3W5024      11.316  -4.371  11.954  1.00  0.00      WT1  H
+ATOM   8637  OH2 TIP3W5026      20.803   3.813   5.666  1.00  0.00      WT1  O
+ATOM   8638  H1  TIP3W5026      20.277   4.377   5.100  1.00  0.00      WT1  H
+ATOM   8639  H2  TIP3W5026      21.088   4.426   6.364  1.00  0.00      WT1  H
+ATOM   8640  OH2 TIP3W5027      12.231  -4.368   5.321  1.00  0.00      WT1  O
+ATOM   8641  H1  TIP3W5027      12.111  -3.439   5.047  1.00  0.00      WT1  H
+ATOM   8642  H2  TIP3W5027      12.780  -4.298   6.118  1.00  0.00      WT1  H
+ATOM   8643  OH2 TIP3W5028       6.761   1.472  14.155  1.00  0.00      WT1  O
+ATOM   8644  H1  TIP3W5028       6.494   2.251  14.584  1.00  0.00      WT1  H
+ATOM   8645  H2  TIP3W5028       7.243   1.861  13.404  1.00  0.00      WT1  H
+ATOM   8646  OH2 TIP3W5029      10.816  -0.176  14.553  1.00  0.00      WT1  O
+ATOM   8647  H1  TIP3W5029      11.680   0.200  14.811  1.00  0.00      WT1  H
+ATOM   8648  H2  TIP3W5029      10.953  -0.208  13.561  1.00  0.00      WT1  H
+ATOM   8649  OH2 TIP3W5030      15.057  -0.865  18.137  1.00  0.00      WT1  O
+ATOM   8650  H1  TIP3W5030      15.339  -1.689  18.567  1.00  0.00      WT1  H
+ATOM   8651  H2  TIP3W5030      14.743  -0.416  18.961  1.00  0.00      WT1  H
+ATOM   8652  OH2 TIP3W5042      17.789   5.679   6.923  1.00  0.00      WT1  O
+ATOM   8653  H1  TIP3W5042      16.973   5.099   6.832  1.00  0.00      WT1  H
+ATOM   8654  H2  TIP3W5042      18.227   5.287   7.694  1.00  0.00      WT1  H
+ATOM   8655  OH2 TIP3W5043       6.133  -1.501 -11.673  1.00  0.00      WT1  O
+ATOM   8656  H1  TIP3W5043       5.809  -1.220 -10.782  1.00  0.00      WT1  H
+ATOM   8657  H2  TIP3W5043       7.004  -1.127 -11.820  1.00  0.00      WT1  H
+ATOM   8658  OH2 TIP3W5044       8.822  -5.122 -13.534  1.00  0.00      WT1  O
+ATOM   8659  H1  TIP3W5044       9.322  -5.662 -13.003  1.00  0.00      WT1  H
+ATOM   8660  H2  TIP3W5044       8.045  -4.769 -13.023  1.00  0.00      WT1  H
+ATOM   8661  OH2 TIP3W5047      16.641  -9.685  14.119  1.00  0.00      WT1  O
+ATOM   8662  H1  TIP3W5047      16.134 -10.518  14.441  1.00  0.00      WT1  H
+ATOM   8663  H2  TIP3W5047      16.345  -8.969  14.746  1.00  0.00      WT1  H
+ATOM   8664  OH2 TIP3W5048      13.469  -9.295  16.216  1.00  0.00      WT1  O
+ATOM   8665  H1  TIP3W5048      13.029  -9.127  15.391  1.00  0.00      WT1  H
+ATOM   8666  H2  TIP3W5048      14.415  -9.034  16.097  1.00  0.00      WT1  H
+ATOM   8667  OH2 TIP3W5049      13.465  -1.004  -6.618  1.00  0.00      WT1  O
+ATOM   8668  H1  TIP3W5049      13.687  -0.991  -7.543  1.00  0.00      WT1  H
+ATOM   8669  H2  TIP3W5049      13.509  -1.943  -6.418  1.00  0.00      WT1  H
+ATOM   8670  OH2 TIP3W5050      20.476   1.505   7.553  1.00  0.00      WT1  O
+ATOM   8671  H1  TIP3W5050      19.502   1.514   7.593  1.00  0.00      WT1  H
+ATOM   8672  H2  TIP3W5050      20.701   2.163   6.908  1.00  0.00      WT1  H
+ATOM   8673  OH2 TIP3W5053      13.651  10.779  12.777  1.00  0.00      WT1  O
+ATOM   8674  H1  TIP3W5053      14.021  10.630  13.691  1.00  0.00      WT1  H
+ATOM   8675  H2  TIP3W5053      12.665  10.676  12.899  1.00  0.00      WT1  H
+ATOM   8676  OH2 TIP3W5055       2.809  12.694   6.799  1.00  0.00      WT1  O
+ATOM   8677  H1  TIP3W5055       3.574  12.766   7.391  1.00  0.00      WT1  H
+ATOM   8678  H2  TIP3W5055       2.164  12.295   7.405  1.00  0.00      WT1  H
+ATOM   8679  OH2 TIP3W5056      15.818  -8.495  18.679  1.00  0.00      WT1  O
+ATOM   8680  H1  TIP3W5056      16.157  -8.965  19.437  1.00  0.00      WT1  H
+ATOM   8681  H2  TIP3W5056      15.160  -7.866  19.046  1.00  0.00      WT1  H
+ATOM   8682  OH2 TIP3W5060      19.262  -8.000 -16.609  1.00  0.00      WT1  O
+ATOM   8683  H1  TIP3W5060      18.738  -8.821 -16.666  1.00  0.00      WT1  H
+ATOM   8684  H2  TIP3W5060      18.612  -7.311 -16.310  1.00  0.00      WT1  H
+ATOM   8685  OH2 TIP3W5061      13.210 -10.171 -13.834  1.00  0.00      WT1  O
+ATOM   8686  H1  TIP3W5061      12.788 -10.389 -14.703  1.00  0.00      WT1  H
+ATOM   8687  H2  TIP3W5061      13.948  -9.580 -14.096  1.00  0.00      WT1  H
+ATOM   8688  OH2 TIP3W5063      21.082  -1.420 -18.345  1.00  0.00      WT1  O
+ATOM   8689  H1  TIP3W5063      20.275  -1.168 -17.850  1.00  0.00      WT1  H
+ATOM   8690  H2  TIP3W5063      21.724  -0.753 -18.173  1.00  0.00      WT1  H
+ATOM   8691  OH2 TIP3W5064      12.350   5.356 -14.708  1.00  0.00      WT1  O
+ATOM   8692  H1  TIP3W5064      11.591   4.797 -14.868  1.00  0.00      WT1  H
+ATOM   8693  H2  TIP3W5064      12.842   4.886 -13.996  1.00  0.00      WT1  H
+ATOM   8694  OH2 TIP3W5065       6.977   8.033   0.476  1.00  0.00      WT1  O
+ATOM   8695  H1  TIP3W5065       6.239   7.960  -0.146  1.00  0.00      WT1  H
+ATOM   8696  H2  TIP3W5065       7.678   8.499  -0.042  1.00  0.00      WT1  H
+ATOM   8697  OH2 TIP3W5066      21.521  -7.667   1.454  1.00  0.00      WT1  O
+ATOM   8698  H1  TIP3W5066      21.177  -7.258   2.293  1.00  0.00      WT1  H
+ATOM   8699  H2  TIP3W5066      21.870  -8.492   1.791  1.00  0.00      WT1  H
+ATOM   8700  OH2 TIP3W5067      18.440   1.835  -3.621  1.00  0.00      WT1  O
+ATOM   8701  H1  TIP3W5067      18.189   1.820  -2.710  1.00  0.00      WT1  H
+ATOM   8702  H2  TIP3W5067      17.939   1.017  -3.920  1.00  0.00      WT1  H
+ATOM   8703  OH2 TIP3W5068      12.436   2.792 -10.096  1.00  0.00      WT1  O
+ATOM   8704  H1  TIP3W5068      11.694   2.161 -10.301  1.00  0.00      WT1  H
+ATOM   8705  H2  TIP3W5068      12.481   2.875  -9.098  1.00  0.00      WT1  H
+ATOM   8706  OH2 TIP3W5069      18.745   9.236  -5.334  1.00  0.00      WT1  O
+ATOM   8707  H1  TIP3W5069      17.929   9.286  -5.879  1.00  0.00      WT1  H
+ATOM   8708  H2  TIP3W5069      19.267   9.965  -5.711  1.00  0.00      WT1  H
+ATOM   8709  OH2 TIP3W5071       4.401  13.355  -1.222  1.00  0.00      WT1  O
+ATOM   8710  H1  TIP3W5071       4.809  13.916  -0.557  1.00  0.00      WT1  H
+ATOM   8711  H2  TIP3W5071       4.383  12.502  -0.863  1.00  0.00      WT1  H
+ATOM   8712  OH2 TIP3W5075      10.870   0.364  11.791  1.00  0.00      WT1  O
+ATOM   8713  H1  TIP3W5075      11.663   0.616  11.358  1.00  0.00      WT1  H
+ATOM   8714  H2  TIP3W5075      10.418   1.190  11.995  1.00  0.00      WT1  H
+ATOM   8715  OH2 TIP3W5086      13.659   7.245   2.102  1.00  0.00      WT1  O
+ATOM   8716  H1  TIP3W5086      13.211   6.860   1.313  1.00  0.00      WT1  H
+ATOM   8717  H2  TIP3W5086      13.327   8.167   2.144  1.00  0.00      WT1  H
+ATOM   8718  OH2 TIP3W5087      15.949   5.818   2.607  1.00  0.00      WT1  O
+ATOM   8719  H1  TIP3W5087      15.245   6.512   2.472  1.00  0.00      WT1  H
+ATOM   8720  H2  TIP3W5087      15.910   5.210   1.868  1.00  0.00      WT1  H
+ATOM   8721  OH2 TIP3W5088       9.280  -6.442  -3.470  1.00  0.00      WT1  O
+ATOM   8722  H1  TIP3W5088       9.960  -7.080  -3.272  1.00  0.00      WT1  H
+ATOM   8723  H2  TIP3W5088       9.305  -5.807  -2.817  1.00  0.00      WT1  H
+ATOM   8724  OH2 TIP3W5089       8.637   6.789   6.809  1.00  0.00      WT1  O
+ATOM   8725  H1  TIP3W5089       9.070   6.861   7.655  1.00  0.00      WT1  H
+ATOM   8726  H2  TIP3W5089       7.856   6.194   6.995  1.00  0.00      WT1  H
+ATOM   8727  OH2 TIP3W5090      -6.394  14.906  -6.236  1.00  0.00      WT1  O
+ATOM   8728  H1  TIP3W5090      -5.550  14.812  -5.731  1.00  0.00      WT1  H
+ATOM   8729  H2  TIP3W5090      -6.514  14.050  -6.678  1.00  0.00      WT1  H
+ATOM   8730  OH2 TIP3W5091       2.014   8.188 -13.251  1.00  0.00      WT1  O
+ATOM   8731  H1  TIP3W5091       2.606   8.438 -14.005  1.00  0.00      WT1  H
+ATOM   8732  H2  TIP3W5091       1.539   7.461 -13.646  1.00  0.00      WT1  H
+ATOM   8733  OH2 TIP3W5093      10.408   3.502   0.437  1.00  0.00      WT1  O
+ATOM   8734  H1  TIP3W5093       9.882   4.268   0.562  1.00  0.00      WT1  H
+ATOM   8735  H2  TIP3W5093       9.922   2.893   0.898  1.00  0.00      WT1  H
+ATOM   8736  OH2 TIP3W5095      15.256  15.846  10.911  1.00  0.00      WT1  O
+ATOM   8737  H1  TIP3W5095      14.714  15.177  11.387  1.00  0.00      WT1  H
+ATOM   8738  H2  TIP3W5095      14.536  16.217  10.304  1.00  0.00      WT1  H
+ATOM   8739  OH2 TIP3W5098       2.734 -10.218  12.102  1.00  0.00      WT1  O
+ATOM   8740  H1  TIP3W5098       1.924  -9.756  11.860  1.00  0.00      WT1  H
+ATOM   8741  H2  TIP3W5098       3.406  -9.559  11.892  1.00  0.00      WT1  H
+ATOM   8742  OH2 TIP3W5104       7.365  14.058  -7.496  1.00  0.00      WT1  O
+ATOM   8743  H1  TIP3W5104       7.707  13.196  -7.071  1.00  0.00      WT1  H
+ATOM   8744  H2  TIP3W5104       6.430  13.972  -7.344  1.00  0.00      WT1  H
+ATOM   8745  OH2 TIP3W5106      12.161   2.684  -7.322  1.00  0.00      WT1  O
+ATOM   8746  H1  TIP3W5106      11.216   2.964  -7.057  1.00  0.00      WT1  H
+ATOM   8747  H2  TIP3W5106      12.441   2.122  -6.608  1.00  0.00      WT1  H
+ATOM   8748  OH2 TIP3W5108       5.603  10.501 -16.517  1.00  0.00      WT1  O
+ATOM   8749  H1  TIP3W5108       6.061  11.113 -17.093  1.00  0.00      WT1  H
+ATOM   8750  H2  TIP3W5108       4.859  10.187 -17.052  1.00  0.00      WT1  H
+ATOM   8751  OH2 TIP3W5109      17.860  15.833 -13.115  1.00  0.00      WT1  O
+ATOM   8752  H1  TIP3W5109      18.250  15.563 -13.987  1.00  0.00      WT1  H
+ATOM   8753  H2  TIP3W5109      18.537  16.430 -12.770  1.00  0.00      WT1  H
+ATOM   8754  OH2 TIP3W5110       3.671  10.687  -7.078  1.00  0.00      WT1  O
+ATOM   8755  H1  TIP3W5110       4.459  10.732  -7.645  1.00  0.00      WT1  H
+ATOM   8756  H2  TIP3W5110       3.099   9.876  -7.421  1.00  0.00      WT1  H
+ATOM   8757  OH2 TIP3W5111       7.201  15.047  -3.694  1.00  0.00      WT1  O
+ATOM   8758  H1  TIP3W5111       7.542  14.643  -2.911  1.00  0.00      WT1  H
+ATOM   8759  H2  TIP3W5111       7.773  15.824  -3.874  1.00  0.00      WT1  H
+ATOM   8760  OH2 TIP3W5112      10.392  11.767  -0.171  1.00  0.00      WT1  O
+ATOM   8761  H1  TIP3W5112      10.736  12.411   0.434  1.00  0.00      WT1  H
+ATOM   8762  H2  TIP3W5112       9.560  11.389   0.236  1.00  0.00      WT1  H
+ATOM   8763  OH2 TIP3W5113      19.069  21.305   3.380  1.00  0.00      WT1  O
+ATOM   8764  H1  TIP3W5113      18.863  21.967   4.036  1.00  0.00      WT1  H
+ATOM   8765  H2  TIP3W5113      19.009  20.451   3.870  1.00  0.00      WT1  H
+ATOM   8766  OH2 TIP3W5115       4.495  -1.538  12.328  1.00  0.00      WT1  O
+ATOM   8767  H1  TIP3W5115       5.354  -1.438  11.879  1.00  0.00      WT1  H
+ATOM   8768  H2  TIP3W5115       4.483  -2.342  12.796  1.00  0.00      WT1  H
+ATOM   8769  OH2 TIP3W5117      15.609   1.530  -0.215  1.00  0.00      WT1  O
+ATOM   8770  H1  TIP3W5117      16.471   1.114  -0.434  1.00  0.00      WT1  H
+ATOM   8771  H2  TIP3W5117      15.809   2.480  -0.136  1.00  0.00      WT1  H
+ATOM   8772  OH2 TIP3W5118      16.497  -1.252  20.662  1.00  0.00      WT1  O
+ATOM   8773  H1  TIP3W5118      16.153  -2.002  21.186  1.00  0.00      WT1  H
+ATOM   8774  H2  TIP3W5118      17.449  -1.430  20.513  1.00  0.00      WT1  H
+ATOM   8775  OH2 TIP3W5121      14.649   5.678  22.461  1.00  0.00      WT1  O
+ATOM   8776  H1  TIP3W5121      15.174   4.991  22.871  1.00  0.00      WT1  H
+ATOM   8777  H2  TIP3W5121      14.456   6.296  23.201  1.00  0.00      WT1  H
+ATOM   8778  OH2 TIP3W5125      15.783   1.003   4.319  1.00  0.00      WT1  O
+ATOM   8779  H1  TIP3W5125      16.606   0.895   3.760  1.00  0.00      WT1  H
+ATOM   8780  H2  TIP3W5125      15.828   1.898   4.724  1.00  0.00      WT1  H
+ATOM   8781  OH2 TIP3W5126       7.138  19.792 -13.404  1.00  0.00      WT1  O
+ATOM   8782  H1  TIP3W5126       7.562  18.987 -12.971  1.00  0.00      WT1  H
+ATOM   8783  H2  TIP3W5126       6.191  19.585 -13.608  1.00  0.00      WT1  H
+ATOM   8784  OH2 TIP3W5127       7.495   4.678 -13.896  1.00  0.00      WT1  O
+ATOM   8785  H1  TIP3W5127       6.993   5.477 -13.566  1.00  0.00      WT1  H
+ATOM   8786  H2  TIP3W5127       6.744   4.211 -14.305  1.00  0.00      WT1  H
+ATOM   8787  OH2 TIP3W5128      17.117  17.730 -16.188  1.00  0.00      WT1  O
+ATOM   8788  H1  TIP3W5128      16.278  17.274 -16.388  1.00  0.00      WT1  H
+ATOM   8789  H2  TIP3W5128      17.774  17.237 -16.733  1.00  0.00      WT1  H
+ATOM   8790  OH2 TIP3W5129       1.542  19.173  -4.781  1.00  0.00      WT1  O
+ATOM   8791  H1  TIP3W5129       1.826  20.122  -4.701  1.00  0.00      WT1  H
+ATOM   8792  H2  TIP3W5129       0.611  19.348  -4.940  1.00  0.00      WT1  H
+ATOM   8793  OH2 TIP3W5130      21.478  15.896 -16.366  1.00  0.00      WT1  O
+ATOM   8794  H1  TIP3W5130      22.209  15.658 -15.775  1.00  0.00      WT1  H
+ATOM   8795  H2  TIP3W5130      21.833  16.768 -16.697  1.00  0.00      WT1  H
+ATOM   8796  OH2 TIP3W5131      12.615  16.231  -4.525  1.00  0.00      WT1  O
+ATOM   8797  H1  TIP3W5131      12.104  15.464  -4.445  1.00  0.00      WT1  H
+ATOM   8798  H2  TIP3W5131      11.997  16.934  -4.556  1.00  0.00      WT1  H
+ATOM   8799  OH2 TIP3W5132       8.794  17.176  -4.241  1.00  0.00      WT1  O
+ATOM   8800  H1  TIP3W5132       9.670  17.608  -4.135  1.00  0.00      WT1  H
+ATOM   8801  H2  TIP3W5132       8.491  17.373  -5.130  1.00  0.00      WT1  H
+ATOM   8802  OH2 TIP3W5133       3.574  -1.619  -8.982  1.00  0.00      WT1  O
+ATOM   8803  H1  TIP3W5133       3.490  -2.298  -8.281  1.00  0.00      WT1  H
+ATOM   8804  H2  TIP3W5133       3.820  -2.126  -9.759  1.00  0.00      WT1  H
+ATOM   8805  OH2 TIP3W5134      20.986  -3.532  -1.902  1.00  0.00      WT1  O
+ATOM   8806  H1  TIP3W5134      20.380  -3.800  -1.138  1.00  0.00      WT1  H
+ATOM   8807  H2  TIP3W5134      20.424  -3.185  -2.602  1.00  0.00      WT1  H
+ATOM   8808  OH2 TIP3W5136      19.241   9.416  21.937  1.00  0.00      WT1  O
+ATOM   8809  H1  TIP3W5136      18.510   9.068  22.546  1.00  0.00      WT1  H
+ATOM   8810  H2  TIP3W5136      18.953   9.097  21.040  1.00  0.00      WT1  H
+ATOM   8811  OH2 TIP3W5137      14.655  14.527   7.590  1.00  0.00      WT1  O
+ATOM   8812  H1  TIP3W5137      15.411  15.030   7.275  1.00  0.00      WT1  H
+ATOM   8813  H2  TIP3W5137      15.012  14.000   8.248  1.00  0.00      WT1  H
+ATOM   8814  OH2 TIP3W5140      14.300   9.844  19.997  1.00  0.00      WT1  O
+ATOM   8815  H1  TIP3W5140      13.415   9.653  20.379  1.00  0.00      WT1  H
+ATOM   8816  H2  TIP3W5140      14.665  10.482  20.604  1.00  0.00      WT1  H
+ATOM   8817  OH2 TIP3W5146       8.326  12.388 -20.172  1.00  0.00      WT1  O
+ATOM   8818  H1  TIP3W5146       8.452  12.518 -21.083  1.00  0.00      WT1  H
+ATOM   8819  H2  TIP3W5146       8.726  13.174 -19.822  1.00  0.00      WT1  H
+ATOM   8820  OH2 TIP3W5147      20.599  24.073 -16.287  1.00  0.00      WT1  O
+ATOM   8821  H1  TIP3W5147      19.927  24.173 -15.618  1.00  0.00      WT1  H
+ATOM   8822  H2  TIP3W5147      20.126  23.585 -16.972  1.00  0.00      WT1  H
+ATOM   8823  OH2 TIP3W5149      10.590  15.255 -15.463  1.00  0.00      WT1  O
+ATOM   8824  H1  TIP3W5149      10.711  14.352 -15.858  1.00  0.00      WT1  H
+ATOM   8825  H2  TIP3W5149      10.465  15.078 -14.502  1.00  0.00      WT1  H
+ATOM   8826  OH2 TIP3W5150      16.414  22.050   2.043  1.00  0.00      WT1  O
+ATOM   8827  H1  TIP3W5150      15.554  21.683   1.622  1.00  0.00      WT1  H
+ATOM   8828  H2  TIP3W5150      16.368  21.654   2.872  1.00  0.00      WT1  H
+ATOM   8829  OH2 TIP3W5152       8.555  16.288  -9.056  1.00  0.00      WT1  O
+ATOM   8830  H1  TIP3W5152       8.130  15.519  -8.588  1.00  0.00      WT1  H
+ATOM   8831  H2  TIP3W5152       9.211  16.605  -8.426  1.00  0.00      WT1  H
+ATOM   8832  OH2 TIP3W5153      10.746  11.953   2.846  1.00  0.00      WT1  O
+ATOM   8833  H1  TIP3W5153       9.853  11.571   2.865  1.00  0.00      WT1  H
+ATOM   8834  H2  TIP3W5153      10.523  12.869   2.458  1.00  0.00      WT1  H
+ATOM   8835  OH2 TIP3W5154      17.751  13.158   0.434  1.00  0.00      WT1  O
+ATOM   8836  H1  TIP3W5154      18.047  14.006   0.108  1.00  0.00      WT1  H
+ATOM   8837  H2  TIP3W5154      18.552  12.614   0.445  1.00  0.00      WT1  H
+ATOM   8838  OH2 TIP3W5156       5.934  24.597  -5.696  1.00  0.00      WT1  O
+ATOM   8839  H1  TIP3W5156       6.143  23.751  -5.235  1.00  0.00      WT1  H
+ATOM   8840  H2  TIP3W5156       5.807  25.183  -4.983  1.00  0.00      WT1  H
+ATOM   8841  OH2 TIP3W5157      17.833   9.339  11.310  1.00  0.00      WT1  O
+ATOM   8842  H1  TIP3W5157      17.179  10.033  11.414  1.00  0.00      WT1  H
+ATOM   8843  H2  TIP3W5157      18.084   9.486  10.373  1.00  0.00      WT1  H
+ATOM   8844  OH2 TIP3W5158      11.007   5.357  17.150  1.00  0.00      WT1  O
+ATOM   8845  H1  TIP3W5158      11.460   5.259  17.975  1.00  0.00      WT1  H
+ATOM   8846  H2  TIP3W5158      10.925   6.277  17.049  1.00  0.00      WT1  H
+ATOM   8847  OH2 TIP3W5161      16.913  11.795  13.928  1.00  0.00      WT1  O
+ATOM   8848  H1  TIP3W5161      17.323  12.099  13.190  1.00  0.00      WT1  H
+ATOM   8849  H2  TIP3W5161      17.669  11.383  14.319  1.00  0.00      WT1  H
+ATOM   8850  OH2 TIP3W5162      17.267   4.231 -18.175  1.00  0.00      WT1  O
+ATOM   8851  H1  TIP3W5162      18.070   3.706 -17.939  1.00  0.00      WT1  H
+ATOM   8852  H2  TIP3W5162      16.609   3.695 -17.692  1.00  0.00      WT1  H
+ATOM   8853  OH2 TIP3W5164      11.626  -3.683  -8.542  1.00  0.00      WT1  O
+ATOM   8854  H1  TIP3W5164      12.487  -3.949  -9.035  1.00  0.00      WT1  H
+ATOM   8855  H2  TIP3W5164      11.324  -2.979  -9.104  1.00  0.00      WT1  H
+ATOM   8856  OH2 TIP3W5165      10.351   6.812 -12.822  1.00  0.00      WT1  O
+ATOM   8857  H1  TIP3W5165      10.317   5.836 -12.925  1.00  0.00      WT1  H
+ATOM   8858  H2  TIP3W5165      11.021   6.973 -12.137  1.00  0.00      WT1  H
+ATOM   8859  OH2 TIP3W5168      12.773  23.651 -18.290  1.00  0.00      WT1  O
+ATOM   8860  H1  TIP3W5168      12.017  23.520 -18.887  1.00  0.00      WT1  H
+ATOM   8861  H2  TIP3W5168      13.121  24.443 -18.646  1.00  0.00      WT1  H
+ATOM   8862  OH2 TIP3W5171      -1.738  19.401   2.184  1.00  0.00      WT1  O
+ATOM   8863  H1  TIP3W5171      -1.255  20.180   1.739  1.00  0.00      WT1  H
+ATOM   8864  H2  TIP3W5171      -2.191  19.767   2.925  1.00  0.00      WT1  H
+ATOM   8865  OH2 TIP3W5172      19.394  18.475  -5.978  1.00  0.00      WT1  O
+ATOM   8866  H1  TIP3W5172      18.681  18.815  -5.427  1.00  0.00      WT1  H
+ATOM   8867  H2  TIP3W5172      19.321  18.983  -6.775  1.00  0.00      WT1  H
+ATOM   8868  OH2 TIP3W5176       3.987  10.065   4.473  1.00  0.00      WT1  O
+ATOM   8869  H1  TIP3W5176       3.515   9.259   4.854  1.00  0.00      WT1  H
+ATOM   8870  H2  TIP3W5176       3.368  10.823   4.438  1.00  0.00      WT1  H
+ATOM   8871  OH2 TIP3W5178       3.155  25.620   9.736  1.00  0.00      WT1  O
+ATOM   8872  H1  TIP3W5178       2.819  25.982   8.904  1.00  0.00      WT1  H
+ATOM   8873  H2  TIP3W5178       3.280  24.629   9.471  1.00  0.00      WT1  H
+ATOM   8874  OH2 TIP3W5180      15.465  20.374  20.249  1.00  0.00      WT1  O
+ATOM   8875  H1  TIP3W5180      14.923  21.171  20.467  1.00  0.00      WT1  H
+ATOM   8876  H2  TIP3W5180      15.263  19.798  20.982  1.00  0.00      WT1  H
+ATOM   8877  OH2 TIP3W5182       9.565  14.168  19.939  1.00  0.00      WT1  O
+ATOM   8878  H1  TIP3W5182       9.371  15.088  19.709  1.00  0.00      WT1  H
+ATOM   8879  H2  TIP3W5182      10.453  14.225  20.290  1.00  0.00      WT1  H
+ATOM   8880  OH2 TIP3W5186      17.649  18.792 -13.322  1.00  0.00      WT1  O
+ATOM   8881  H1  TIP3W5186      17.836  18.367 -14.214  1.00  0.00      WT1  H
+ATOM   8882  H2  TIP3W5186      16.659  18.745 -13.241  1.00  0.00      WT1  H
+ATOM   8883  OH2 TIP3W5188      21.500  21.523 -19.361  1.00  0.00      WT1  O
+ATOM   8884  H1  TIP3W5188      21.203  21.860 -20.271  1.00  0.00      WT1  H
+ATOM   8885  H2  TIP3W5188      20.802  21.740 -18.819  1.00  0.00      WT1  H
+ATOM   8886  OH2 TIP3W5189       7.218  29.130 -17.116  1.00  0.00      WT1  O
+ATOM   8887  H1  TIP3W5189       6.864  28.207 -17.066  1.00  0.00      WT1  H
+ATOM   8888  H2  TIP3W5189       6.501  29.647 -17.357  1.00  0.00      WT1  H
+ATOM   8889  OH2 TIP3W5190      -3.557  13.704 -16.123  1.00  0.00      WT1  O
+ATOM   8890  H1  TIP3W5190      -2.735  13.223 -16.350  1.00  0.00      WT1  H
+ATOM   8891  H2  TIP3W5190      -3.238  14.251 -15.418  1.00  0.00      WT1  H
+ATOM   8892  OH2 TIP3W5191       0.120  19.337  -8.722  1.00  0.00      WT1  O
+ATOM   8893  H1  TIP3W5191       0.443  18.448  -9.036  1.00  0.00      WT1  H
+ATOM   8894  H2  TIP3W5191       0.962  19.742  -8.373  1.00  0.00      WT1  H
+ATOM   8895  OH2 TIP3W5192       3.628  24.935   2.336  1.00  0.00      WT1  O
+ATOM   8896  H1  TIP3W5192       3.665  25.319   1.462  1.00  0.00      WT1  H
+ATOM   8897  H2  TIP3W5192       3.999  25.662   2.878  1.00  0.00      WT1  H
+ATOM   8898  OH2 TIP3W5194      20.825  24.796  -2.777  1.00  0.00      WT1  O
+ATOM   8899  H1  TIP3W5194      20.287  24.649  -1.964  1.00  0.00      WT1  H
+ATOM   8900  H2  TIP3W5194      21.530  25.359  -2.435  1.00  0.00      WT1  H
+ATOM   8901  OH2 TIP3W5195      11.678  -6.913   4.287  1.00  0.00      WT1  O
+ATOM   8902  H1  TIP3W5195      11.730  -6.031   4.640  1.00  0.00      WT1  H
+ATOM   8903  H2  TIP3W5195      12.592  -7.201   4.128  1.00  0.00      WT1  H
+ATOM   8904  OH2 TIP3W5196       6.526   7.827   3.757  1.00  0.00      WT1  O
+ATOM   8905  H1  TIP3W5196       6.439   8.066   2.872  1.00  0.00      WT1  H
+ATOM   8906  H2  TIP3W5196       7.527   7.753   3.782  1.00  0.00      WT1  H
+ATOM   8907  OH2 TIP3W5197       6.633  26.029  12.085  1.00  0.00      WT1  O
+ATOM   8908  H1  TIP3W5197       7.291  26.446  12.670  1.00  0.00      WT1  H
+ATOM   8909  H2  TIP3W5197       5.882  26.709  11.849  1.00  0.00      WT1  H
+ATOM   8910  OH2 TIP3W5198       7.432  23.957  10.558  1.00  0.00      WT1  O
+ATOM   8911  H1  TIP3W5198       7.011  24.684  11.060  1.00  0.00      WT1  H
+ATOM   8912  H2  TIP3W5198       7.689  23.376  11.294  1.00  0.00      WT1  H
+ATOM   8913  OH2 TIP3W5199      -2.867  19.722  10.135  1.00  0.00      WT1  O
+ATOM   8914  H1  TIP3W5199      -3.187  20.639  10.147  1.00  0.00      WT1  H
+ATOM   8915  H2  TIP3W5199      -2.626  19.607   9.245  1.00  0.00      WT1  H
+ATOM   8916  OH2 TIP3W5200      11.379  30.983   7.694  1.00  0.00      WT1  O
+ATOM   8917  H1  TIP3W5200      12.214  30.680   7.229  1.00  0.00      WT1  H
+ATOM   8918  H2  TIP3W5200      11.199  30.248   8.258  1.00  0.00      WT1  H
+ATOM   8919  OH2 TIP3W5201      10.453  27.190  13.153  1.00  0.00      WT1  O
+ATOM   8920  H1  TIP3W5201      10.183  27.296  14.094  1.00  0.00      WT1  H
+ATOM   8921  H2  TIP3W5201      10.123  26.320  12.930  1.00  0.00      WT1  H
+ATOM   8922  OH2 TIP3W5205     -13.281  26.492  17.230  1.00  0.00      WT1  O
+ATOM   8923  H1  TIP3W5205     -13.952  26.498  17.939  1.00  0.00      WT1  H
+ATOM   8924  H2  TIP3W5205     -12.946  27.403  17.286  1.00  0.00      WT1  H
+ATOM   8925  OH2 TIP3W5206       4.188  26.807 -14.967  1.00  0.00      WT1  O
+ATOM   8926  H1  TIP3W5206       3.675  26.605 -15.767  1.00  0.00      WT1  H
+ATOM   8927  H2  TIP3W5206       3.552  26.542 -14.234  1.00  0.00      WT1  H
+ATOM   8928  OH2 TIP3W5211      12.320  20.953  -5.029  1.00  0.00      WT1  O
+ATOM   8929  H1  TIP3W5211      13.294  21.054  -5.163  1.00  0.00      WT1  H
+ATOM   8930  H2  TIP3W5211      11.954  21.584  -5.733  1.00  0.00      WT1  H
+ATOM   8931  OH2 TIP3W5212       5.535  30.151   3.968  1.00  0.00      WT1  O
+ATOM   8932  H1  TIP3W5212       6.189  29.460   3.858  1.00  0.00      WT1  H
+ATOM   8933  H2  TIP3W5212       5.718  30.634   4.776  1.00  0.00      WT1  H
+ATOM   8934  OH2 TIP3W5214      -9.682  25.550 -14.426  1.00  0.00      WT1  O
+ATOM   8935  H1  TIP3W5214      -9.589  26.515 -14.250  1.00  0.00      WT1  H
+ATOM   8936  H2  TIP3W5214      -8.839  25.386 -14.982  1.00  0.00      WT1  H
+ATOM   8937  OH2 TIP3W5215      13.349  21.998  11.047  1.00  0.00      WT1  O
+ATOM   8938  H1  TIP3W5215      12.838  22.201  11.832  1.00  0.00      WT1  H
+ATOM   8939  H2  TIP3W5215      12.983  22.562  10.370  1.00  0.00      WT1  H
+ATOM   8940  OH2 TIP3W5216      20.815  18.510  -3.543  1.00  0.00      WT1  O
+ATOM   8941  H1  TIP3W5216      20.560  18.545  -4.475  1.00  0.00      WT1  H
+ATOM   8942  H2  TIP3W5216      20.328  19.294  -3.207  1.00  0.00      WT1  H
+ATOM   8943  OH2 TIP3W5217      13.536  23.687   7.811  1.00  0.00      WT1  O
+ATOM   8944  H1  TIP3W5217      13.451  23.881   6.892  1.00  0.00      WT1  H
+ATOM   8945  H2  TIP3W5217      14.123  22.854   7.829  1.00  0.00      WT1  H
+ATOM   8946  OH2 TIP3W5218      11.133  11.098  13.523  1.00  0.00      WT1  O
+ATOM   8947  H1  TIP3W5218      10.577  11.924  13.294  1.00  0.00      WT1  H
+ATOM   8948  H2  TIP3W5218      11.584  11.269  14.383  1.00  0.00      WT1  H
+ATOM   8949  OH2 TIP3W5220      16.615  22.491   8.096  1.00  0.00      WT1  O
+ATOM   8950  H1  TIP3W5220      16.581  21.741   8.742  1.00  0.00      WT1  H
+ATOM   8951  H2  TIP3W5220      16.216  22.124   7.333  1.00  0.00      WT1  H
+ATOM   8952  OH2 TIP3W5221      10.854  15.592  16.911  1.00  0.00      WT1  O
+ATOM   8953  H1  TIP3W5221      10.943  15.029  17.705  1.00  0.00      WT1  H
+ATOM   8954  H2  TIP3W5221      11.728  15.378  16.506  1.00  0.00      WT1  H
+ATOM   8955  OH2 TIP3W5223       5.620  22.267   6.409  1.00  0.00      WT1  O
+ATOM   8956  H1  TIP3W5223       5.276  21.558   6.971  1.00  0.00      WT1  H
+ATOM   8957  H2  TIP3W5223       5.621  21.918   5.482  1.00  0.00      WT1  H
+ATOM   8958  OH2 TIP3W5224      16.180  22.265  16.863  1.00  0.00      WT1  O
+ATOM   8959  H1  TIP3W5224      15.606  22.460  16.094  1.00  0.00      WT1  H
+ATOM   8960  H2  TIP3W5224      15.628  21.587  17.280  1.00  0.00      WT1  H
+ATOM   8961  OH2 TIP3W5230      10.848  30.098 -18.255  1.00  0.00      WT1  O
+ATOM   8962  H1  TIP3W5230      11.513  30.763 -18.434  1.00  0.00      WT1  H
+ATOM   8963  H2  TIP3W5230      10.587  30.244 -17.310  1.00  0.00      WT1  H
+ATOM   8964  OH2 TIP3W5231      -9.308  30.663 -11.155  1.00  0.00      WT1  O
+ATOM   8965  H1  TIP3W5231     -10.009  31.098 -10.680  1.00  0.00      WT1  H
+ATOM   8966  H2  TIP3W5231      -9.721  29.848 -11.219  1.00  0.00      WT1  H
+ATOM   8967  OH2 TIP3W5232      12.124  30.616  -7.296  1.00  0.00      WT1  O
+ATOM   8968  H1  TIP3W5232      12.813  30.965  -7.891  1.00  0.00      WT1  H
+ATOM   8969  H2  TIP3W5232      12.617  30.201  -6.574  1.00  0.00      WT1  H
+ATOM   8970  OH2 TIP3W5233      14.403  21.267  -0.055  1.00  0.00      WT1  O
+ATOM   8971  H1  TIP3W5233      13.473  21.393   0.212  1.00  0.00      WT1  H
+ATOM   8972  H2  TIP3W5233      14.639  22.053  -0.576  1.00  0.00      WT1  H
+ATOM   8973  OH2 TIP3W5234       4.484 -29.422  -8.482  1.00  0.00      WT1  O
+ATOM   8974  H1  TIP3W5234       4.458 -28.832  -9.274  1.00  0.00      WT1  H
+ATOM   8975  H2  TIP3W5234       4.716 -30.336  -8.796  1.00  0.00      WT1  H
+ATOM   8976  OH2 TIP3W5235      11.102  31.294  -4.039  1.00  0.00      WT1  O
+ATOM   8977  H1  TIP3W5235      11.955  31.507  -3.765  1.00  0.00      WT1  H
+ATOM   8978  H2  TIP3W5235      11.111  30.272  -4.118  1.00  0.00      WT1  H
+ATOM   8979  OH2 TIP3W5236       4.103  30.127  12.616  1.00  0.00      WT1  O
+ATOM   8980  H1  TIP3W5236       5.003  30.286  12.270  1.00  0.00      WT1  H
+ATOM   8981  H2  TIP3W5236       3.859  29.404  12.076  1.00  0.00      WT1  H
+ATOM   8982  OH2 TIP3W5237       8.432  19.858   0.585  1.00  0.00      WT1  O
+ATOM   8983  H1  TIP3W5237       8.575  19.831  -0.360  1.00  0.00      WT1  H
+ATOM   8984  H2  TIP3W5237       7.645  19.305   0.665  1.00  0.00      WT1  H
+ATOM   8985  OH2 TIP3W5238       5.422  23.452  17.311  1.00  0.00      WT1  O
+ATOM   8986  H1  TIP3W5238       4.790  24.205  17.345  1.00  0.00      WT1  H
+ATOM   8987  H2  TIP3W5238       5.735  23.407  16.402  1.00  0.00      WT1  H
+ATOM   8988  OH2 TIP3W5240       3.129  22.972   9.324  1.00  0.00      WT1  O
+ATOM   8989  H1  TIP3W5240       2.993  22.532   8.484  1.00  0.00      WT1  H
+ATOM   8990  H2  TIP3W5240       4.010  22.670   9.559  1.00  0.00      WT1  H
+ATOM   8991  OH2 TIP3W5241       8.010   9.647  -1.411  1.00  0.00      WT1  O
+ATOM   8992  H1  TIP3W5241       7.212  10.084  -1.754  1.00  0.00      WT1  H
+ATOM   8993  H2  TIP3W5241       8.471   9.366  -2.260  1.00  0.00      WT1  H
+ATOM   8994  OH2 TIP3W5242       8.519  14.418  16.517  1.00  0.00      WT1  O
+ATOM   8995  H1  TIP3W5242       9.041  13.620  16.583  1.00  0.00      WT1  H
+ATOM   8996  H2  TIP3W5242       9.166  15.102  16.434  1.00  0.00      WT1  H
+ATOM   8997  OH2 TIP3W5244       5.521  21.185   3.831  1.00  0.00      WT1  O
+ATOM   8998  H1  TIP3W5244       4.724  20.898   3.428  1.00  0.00      WT1  H
+ATOM   8999  H2  TIP3W5244       6.170  20.954   3.088  1.00  0.00      WT1  H
+ATOM   9000  OH2 TIP3W5251       6.662 -17.321 -21.065  1.00  0.00      WT1  O
+ATOM   9001  H1  TIP3W5251       6.244 -18.088 -20.660  1.00  0.00      WT1  H
+ATOM   9002  H2  TIP3W5251       6.507 -16.574 -20.420  1.00  0.00      WT1  H
+ATOM   9003  OH2 TIP3W5253      -1.015  15.925 -20.220  1.00  0.00      WT1  O
+ATOM   9004  H1  TIP3W5253      -1.327  15.969 -19.288  1.00  0.00      WT1  H
+ATOM   9005  H2  TIP3W5253      -0.192  16.440 -20.217  1.00  0.00      WT1  H
+ATOM   9006  OH2 TIP3W5255       6.470  31.870 -15.256  1.00  0.00      WT1  O
+ATOM   9007  H1  TIP3W5255       6.006  32.129 -16.030  1.00  0.00      WT1  H
+ATOM   9008  H2  TIP3W5255       5.846  31.147 -14.897  1.00  0.00      WT1  H
+ATOM   9009  OH2 TIP3W5257       2.455  19.602   8.522  1.00  0.00      WT1  O
+ATOM   9010  H1  TIP3W5257       1.488  19.867   8.389  1.00  0.00      WT1  H
+ATOM   9011  H2  TIP3W5257       2.677  19.856   9.386  1.00  0.00      WT1  H
+ATOM   9012  OH2 TIP3W5258       9.861  26.879  -0.380  1.00  0.00      WT1  O
+ATOM   9013  H1  TIP3W5258      10.304  27.230   0.395  1.00  0.00      WT1  H
+ATOM   9014  H2  TIP3W5258       9.669  27.698  -0.881  1.00  0.00      WT1  H
+ATOM   9015  OH2 TIP3W5259      18.855 -24.394 -17.799  1.00  0.00      WT1  O
+ATOM   9016  H1  TIP3W5259      18.768 -23.756 -18.539  1.00  0.00      WT1  H
+ATOM   9017  H2  TIP3W5259      18.694 -25.279 -18.201  1.00  0.00      WT1  H
+ATOM   9018  OH2 TIP3W5260      13.196 -31.173  -3.470  1.00  0.00      WT1  O
+ATOM   9019  H1  TIP3W5260      13.709 -30.375  -3.178  1.00  0.00      WT1  H
+ATOM   9020  H2  TIP3W5260      12.390 -30.849  -3.995  1.00  0.00      WT1  H
+ATOM   9021  OH2 TIP3W5261      13.442  29.958   6.248  1.00  0.00      WT1  O
+ATOM   9022  H1  TIP3W5261      13.587  29.312   5.532  1.00  0.00      WT1  H
+ATOM   9023  H2  TIP3W5261      14.143  29.760   6.920  1.00  0.00      WT1  H
+ATOM   9024  OH2 TIP3W5262      12.646  28.164   8.519  1.00  0.00      WT1  O
+ATOM   9025  H1  TIP3W5262      13.241  27.417   8.296  1.00  0.00      WT1  H
+ATOM   9026  H2  TIP3W5262      12.611  28.055   9.500  1.00  0.00      WT1  H
+ATOM   9027  OH2 TIP3W5263      17.735  16.750  11.048  1.00  0.00      WT1  O
+ATOM   9028  H1  TIP3W5263      16.801  17.066  10.883  1.00  0.00      WT1  H
+ATOM   9029  H2  TIP3W5263      18.025  16.563  10.134  1.00  0.00      WT1  H
+ATOM   9030  OH2 TIP3W5267       3.006 -26.807  15.204  1.00  0.00      WT1  O
+ATOM   9031  H1  TIP3W5267       3.968 -26.795  15.428  1.00  0.00      WT1  H
+ATOM   9032  H2  TIP3W5267       3.025 -27.321  14.339  1.00  0.00      WT1  H
+ATOM   9033  OH2 TIP3W5269      16.463  25.069  21.441  1.00  0.00      WT1  O
+ATOM   9034  H1  TIP3W5269      17.156  25.232  22.118  1.00  0.00      WT1  H
+ATOM   9035  H2  TIP3W5269      16.560  25.872  20.850  1.00  0.00      WT1  H
+ATOM   9036  OH2 TIP3W5270      10.995  21.181 -20.930  1.00  0.00      WT1  O
+ATOM   9037  H1  TIP3W5270      10.781  21.603 -21.827  1.00  0.00      WT1  H
+ATOM   9038  H2  TIP3W5270      11.793  20.602 -21.203  1.00  0.00      WT1  H
+ATOM   9039  OH2 TIP3W5272      13.926 -25.045 -17.836  1.00  0.00      WT1  O
+ATOM   9040  H1  TIP3W5272      14.570 -25.183 -18.606  1.00  0.00      WT1  H
+ATOM   9041  H2  TIP3W5272      14.078 -25.761 -17.231  1.00  0.00      WT1  H
+ATOM   9042  OH2 TIP3W5274      -2.076  21.670 -11.792  1.00  0.00      WT1  O
+ATOM   9043  H1  TIP3W5274      -1.410  21.015 -11.762  1.00  0.00      WT1  H
+ATOM   9044  H2  TIP3W5274      -2.607  21.441 -12.556  1.00  0.00      WT1  H
+ATOM   9045  OH2 TIP3W5275      11.730  27.472 -19.526  1.00  0.00      WT1  O
+ATOM   9046  H1  TIP3W5275      12.508  27.453 -20.021  1.00  0.00      WT1  H
+ATOM   9047  H2  TIP3W5275      11.628  28.385 -19.169  1.00  0.00      WT1  H
+ATOM   9048  OH2 TIP3W5276       2.977  30.808   3.564  1.00  0.00      WT1  O
+ATOM   9049  H1  TIP3W5276       2.617  29.953   3.889  1.00  0.00      WT1  H
+ATOM   9050  H2  TIP3W5276       3.912  30.615   3.785  1.00  0.00      WT1  H
+ATOM   9051  OH2 TIP3W5277      -5.368  21.369 -12.230  1.00  0.00      WT1  O
+ATOM   9052  H1  TIP3W5277      -4.991  22.190 -11.795  1.00  0.00      WT1  H
+ATOM   9053  H2  TIP3W5277      -5.660  21.662 -13.115  1.00  0.00      WT1  H
+ATOM   9054  OH2 TIP3W5278      13.356  22.729 -15.930  1.00  0.00      WT1  O
+ATOM   9055  H1  TIP3W5278      13.199  23.006 -16.866  1.00  0.00      WT1  H
+ATOM   9056  H2  TIP3W5278      13.131  21.825 -15.933  1.00  0.00      WT1  H
+ATOM   9057  OH2 TIP3W5279      13.632  29.180  -1.384  1.00  0.00      WT1  O
+ATOM   9058  H1  TIP3W5279      13.825  30.058  -1.572  1.00  0.00      WT1  H
+ATOM   9059  H2  TIP3W5279      14.436  28.728  -1.649  1.00  0.00      WT1  H
+ATOM   9060  OH2 TIP3W5280       9.642  31.308  12.880  1.00  0.00      WT1  O
+ATOM   9061  H1  TIP3W5280      10.233  30.734  12.438  1.00  0.00      WT1  H
+ATOM   9062  H2  TIP3W5280       9.113  30.680  13.287  1.00  0.00      WT1  H
+ATOM   9063  OH2 TIP3W5281      11.701  31.254   4.259  1.00  0.00      WT1  O
+ATOM   9064  H1  TIP3W5281      10.776  31.160   4.668  1.00  0.00      WT1  H
+ATOM   9065  H2  TIP3W5281      12.246  30.785   4.849  1.00  0.00      WT1  H
+ATOM   9066  OH2 TIP3W5282      15.629  29.069   7.666  1.00  0.00      WT1  O
+ATOM   9067  H1  TIP3W5282      16.244  29.235   8.433  1.00  0.00      WT1  H
+ATOM   9068  H2  TIP3W5282      15.409  28.084   7.746  1.00  0.00      WT1  H
+ATOM   9069  OH2 TIP3W5287       7.349  30.351  15.251  1.00  0.00      WT1  O
+ATOM   9070  H1  TIP3W5287       7.645  29.526  14.754  1.00  0.00      WT1  H
+ATOM   9071  H2  TIP3W5287       7.787  30.193  16.122  1.00  0.00      WT1  H
+ATOM   9072  OH2 TIP3W5292      11.169  29.968 -22.271  1.00  0.00      WT1  O
+ATOM   9073  H1  TIP3W5292      11.980  29.520 -21.927  1.00  0.00      WT1  H
+ATOM   9074  H2  TIP3W5292      11.409  30.917 -22.291  1.00  0.00      WT1  H
+ATOM   9075  OH2 TIP3W5294      -3.378  22.538  -1.011  1.00  0.00      WT1  O
+ATOM   9076  H1  TIP3W5294      -3.292  23.257  -1.637  1.00  0.00      WT1  H
+ATOM   9077  H2  TIP3W5294      -4.334  22.520  -0.836  1.00  0.00      WT1  H
+ATOM   9078  OH2 TIP3W5295      21.531  30.915 -11.122  1.00  0.00      WT1  O
+ATOM   9079  H1  TIP3W5295      20.799  31.391 -10.706  1.00  0.00      WT1  H
+ATOM   9080  H2  TIP3W5295      21.915  31.515 -11.821  1.00  0.00      WT1  H
+ATOM   9081  OH2 TIP3W5299      13.344  24.738   5.161  1.00  0.00      WT1  O
+ATOM   9082  H1  TIP3W5299      12.749  25.474   5.411  1.00  0.00      WT1  H
+ATOM   9083  H2  TIP3W5299      14.183  25.219   5.120  1.00  0.00      WT1  H
+ATOM   9084  OH2 TIP3W5300       6.129  28.501  -1.920  1.00  0.00      WT1  O
+ATOM   9085  H1  TIP3W5300       7.091  28.667  -1.947  1.00  0.00      WT1  H
+ATOM   9086  H2  TIP3W5300       6.055  27.981  -1.073  1.00  0.00      WT1  H
+ATOM   9087  OH2 TIP3W5302      13.647 -25.597   4.498  1.00  0.00      WT1  O
+ATOM   9088  H1  TIP3W5302      14.202 -25.493   3.758  1.00  0.00      WT1  H
+ATOM   9089  H2  TIP3W5302      13.002 -24.852   4.373  1.00  0.00      WT1  H
+ATOM   9090  OH2 TIP3W5303      19.201  30.541  11.217  1.00  0.00      WT1  O
+ATOM   9091  H1  TIP3W5303      18.460  31.196  11.402  1.00  0.00      WT1  H
+ATOM   9092  H2  TIP3W5303      19.842  31.209  10.885  1.00  0.00      WT1  H
+ATOM   9093  OH2 TIP3W5307       2.174  20.306  11.105  1.00  0.00      WT1  O
+ATOM   9094  H1  TIP3W5307       1.653  19.471  11.095  1.00  0.00      WT1  H
+ATOM   9095  H2  TIP3W5307       2.351  20.497  12.061  1.00  0.00      WT1  H
+ATOM   9096  OH2 TIP3W5315       2.145  28.981 -16.469  1.00  0.00      WT1  O
+ATOM   9097  H1  TIP3W5315       1.621  28.886 -15.658  1.00  0.00      WT1  H
+ATOM   9098  H2  TIP3W5315       2.243  28.070 -16.874  1.00  0.00      WT1  H
+ATOM   9099  OH2 TIP3W5317      11.713 -25.336 -21.236  1.00  0.00      WT1  O
+ATOM   9100  H1  TIP3W5317      11.188 -25.886 -20.709  1.00  0.00      WT1  H
+ATOM   9101  H2  TIP3W5317      11.212 -24.552 -21.478  1.00  0.00      WT1  H
+ATOM   9102  OH2 TIP3W5318      14.088 -22.476  -4.958  1.00  0.00      WT1  O
+ATOM   9103  H1  TIP3W5318      13.552 -23.311  -5.000  1.00  0.00      WT1  H
+ATOM   9104  H2  TIP3W5318      13.768 -21.904  -5.712  1.00  0.00      WT1  H
+ATOM   9105  OH2 TIP3W5319      10.917 -31.242 -18.871  1.00  0.00      WT1  O
+ATOM   9106  H1  TIP3W5319      10.104 -31.692 -19.145  1.00  0.00      WT1  H
+ATOM   9107  H2  TIP3W5319      11.419 -31.426 -19.681  1.00  0.00      WT1  H
+ATOM   9108  OH2 TIP3W5320      -5.311 -22.397  -4.497  1.00  0.00      WT1  O
+ATOM   9109  H1  TIP3W5320      -4.692 -22.823  -5.100  1.00  0.00      WT1  H
+ATOM   9110  H2  TIP3W5320      -6.094 -22.935  -4.534  1.00  0.00      WT1  H
+ATOM   9111  OH2 TIP3W5321      12.426  22.952   1.188  1.00  0.00      WT1  O
+ATOM   9112  H1  TIP3W5321      12.425  22.700   2.137  1.00  0.00      WT1  H
+ATOM   9113  H2  TIP3W5321      12.819  23.872   1.227  1.00  0.00      WT1  H
+ATOM   9114  OH2 TIP3W5323       6.070 -26.287   1.402  1.00  0.00      WT1  O
+ATOM   9115  H1  TIP3W5323       6.936 -26.226   1.009  1.00  0.00      WT1  H
+ATOM   9116  H2  TIP3W5323       6.265 -26.592   2.299  1.00  0.00      WT1  H
+ATOM   9117  OH2 TIP3W5324       9.834  26.772  22.760  1.00  0.00      WT1  O
+ATOM   9118  H1  TIP3W5324       9.986  26.956  21.841  1.00  0.00      WT1  H
+ATOM   9119  H2  TIP3W5324      10.146  27.625  23.095  1.00  0.00      WT1  H
+ATOM   9120  OH2 TIP3W5325      20.675 -26.785  12.652  1.00  0.00      WT1  O
+ATOM   9121  H1  TIP3W5325      20.842 -25.958  13.116  1.00  0.00      WT1  H
+ATOM   9122  H2  TIP3W5325      21.595 -27.096  12.509  1.00  0.00      WT1  H
+ATOM   9123  OH2 TIP3W5326       6.659  31.724  12.064  1.00  0.00      WT1  O
+ATOM   9124  H1  TIP3W5326       6.177  31.949  12.883  1.00  0.00      WT1  H
+ATOM   9125  H2  TIP3W5326       7.519  31.497  12.400  1.00  0.00      WT1  H
+ATOM   9126  OH2 TIP3W5327      20.049 -31.640  13.938  1.00  0.00      WT1  O
+ATOM   9127  H1  TIP3W5327      20.810 -31.425  14.480  1.00  0.00      WT1  H
+ATOM   9128  H2  TIP3W5327      20.448 -32.228  13.221  1.00  0.00      WT1  H
+ATOM   9129  OH2 TIP3W5329      20.567  24.365  10.225  1.00  0.00      WT1  O
+ATOM   9130  H1  TIP3W5329      21.487  24.749  10.457  1.00  0.00      WT1  H
+ATOM   9131  H2  TIP3W5329      20.339  25.028   9.556  1.00  0.00      WT1  H
+ATOM   9132  OH2 TIP3W5330      12.839  25.276  12.154  1.00  0.00      WT1  O
+ATOM   9133  H1  TIP3W5330      12.603  26.154  11.773  1.00  0.00      WT1  H
+ATOM   9134  H2  TIP3W5330      12.426  24.740  11.462  1.00  0.00      WT1  H
+ATOM   9135  OH2 TIP3W5335      22.190  29.667 -19.875  1.00  0.00      WT1  O
+ATOM   9136  H1  TIP3W5335      21.585  29.488 -19.129  1.00  0.00      WT1  H
+ATOM   9137  H2  TIP3W5335      22.257  28.742 -20.297  1.00  0.00      WT1  H
+ATOM   9138  OH2 TIP3W5336      20.191  28.828 -12.150  1.00  0.00      WT1  O
+ATOM   9139  H1  TIP3W5336      20.711  29.571 -11.785  1.00  0.00      WT1  H
+ATOM   9140  H2  TIP3W5336      20.880  28.192 -12.440  1.00  0.00      WT1  H
+ATOM   9141  OH2 TIP3W5337      13.820  25.772   0.722  1.00  0.00      WT1  O
+ATOM   9142  H1  TIP3W5337      13.660  25.885  -0.208  1.00  0.00      WT1  H
+ATOM   9143  H2  TIP3W5337      14.725  25.417   0.730  1.00  0.00      WT1  H
+ATOM   9144  OH2 TIP3W5339       5.817  29.218 -14.191  1.00  0.00      WT1  O
+ATOM   9145  H1  TIP3W5339       5.572  28.390 -14.625  1.00  0.00      WT1  H
+ATOM   9146  H2  TIP3W5339       5.458  29.073 -13.277  1.00  0.00      WT1  H
+ATOM   9147  OH2 TIP3W5340      15.023  27.256  -8.075  1.00  0.00      WT1  O
+ATOM   9148  H1  TIP3W5340      15.954  27.387  -8.085  1.00  0.00      WT1  H
+ATOM   9149  H2  TIP3W5340      14.805  27.029  -8.958  1.00  0.00      WT1  H
+ATOM   9150  OH2 TIP3W5341      -1.980 -18.455  -8.583  1.00  0.00      WT1  O
+ATOM   9151  H1  TIP3W5341      -2.013 -18.862  -7.694  1.00  0.00      WT1  H
+ATOM   9152  H2  TIP3W5341      -1.622 -19.234  -9.151  1.00  0.00      WT1  H
+ATOM   9153  OH2 TIP3W5342      -5.235  19.463   2.761  1.00  0.00      WT1  O
+ATOM   9154  H1  TIP3W5342      -6.124  19.408   2.322  1.00  0.00      WT1  H
+ATOM   9155  H2  TIP3W5342      -4.691  18.923   2.136  1.00  0.00      WT1  H
+ATOM   9156  OH2 TIP3W5343       9.812 -20.500   4.379  1.00  0.00      WT1  O
+ATOM   9157  H1  TIP3W5343       9.468 -21.271   4.925  1.00  0.00      WT1  H
+ATOM   9158  H2  TIP3W5343       9.010 -20.143   4.101  1.00  0.00      WT1  H
+ATOM   9159  OH2 TIP3W5344      16.218 -29.991  18.689  1.00  0.00      WT1  O
+ATOM   9160  H1  TIP3W5344      15.918 -30.885  18.277  1.00  0.00      WT1  H
+ATOM   9161  H2  TIP3W5344      15.995 -29.316  18.015  1.00  0.00      WT1  H
+ATOM   9162  OH2 TIP3W5347      17.858  26.738   6.956  1.00  0.00      WT1  O
+ATOM   9163  H1  TIP3W5347      18.194  25.863   7.264  1.00  0.00      WT1  H
+ATOM   9164  H2  TIP3W5347      17.745  27.231   7.812  1.00  0.00      WT1  H
+ATOM   9165  OH2 TIP3W5348      11.131 -22.216  20.254  1.00  0.00      WT1  O
+ATOM   9166  H1  TIP3W5348      11.710 -22.866  20.773  1.00  0.00      WT1  H
+ATOM   9167  H2  TIP3W5348      11.481 -22.352  19.344  1.00  0.00      WT1  H
+ATOM   9168  OH2 TIP3W5349      11.681 -31.626  19.693  1.00  0.00      WT1  O
+ATOM   9169  H1  TIP3W5349      12.569 -31.848  19.736  1.00  0.00      WT1  H
+ATOM   9170  H2  TIP3W5349      11.678 -30.730  19.319  1.00  0.00      WT1  H
+ATOM   9171  OH2 TIP3W5355       4.541 -31.998 -20.578  1.00  0.00      WT1  O
+ATOM   9172  H1  TIP3W5355       3.648 -32.175 -20.752  1.00  0.00      WT1  H
+ATOM   9173  H2  TIP3W5355       4.745 -31.165 -21.013  1.00  0.00      WT1  H
+ATOM   9174  OH2 TIP3W5358       8.788 -12.024 -17.591  1.00  0.00      WT1  O
+ATOM   9175  H1  TIP3W5358       8.020 -11.513 -17.458  1.00  0.00      WT1  H
+ATOM   9176  H2  TIP3W5358       8.432 -12.711 -18.239  1.00  0.00      WT1  H
+ATOM   9177  OH2 TIP3W5360      11.710 -23.943 -12.982  1.00  0.00      WT1  O
+ATOM   9178  H1  TIP3W5360      10.974 -24.332 -13.540  1.00  0.00      WT1  H
+ATOM   9179  H2  TIP3W5360      11.680 -24.498 -12.160  1.00  0.00      WT1  H
+ATOM   9180  OH2 TIP3W5361       3.716  28.726   7.251  1.00  0.00      WT1  O
+ATOM   9181  H1  TIP3W5361       4.285  27.977   7.077  1.00  0.00      WT1  H
+ATOM   9182  H2  TIP3W5361       4.184  29.468   6.834  1.00  0.00      WT1  H
+ATOM   9183  OH2 TIP3W5364       5.888 -10.588  -4.813  1.00  0.00      WT1  O
+ATOM   9184  H1  TIP3W5364       6.862 -10.316  -4.625  1.00  0.00      WT1  H
+ATOM   9185  H2  TIP3W5364       5.682 -11.197  -4.088  1.00  0.00      WT1  H
+ATOM   9186  OH2 TIP3W5365      11.514 -23.749   4.188  1.00  0.00      WT1  O
+ATOM   9187  H1  TIP3W5365      11.829 -22.976   3.726  1.00  0.00      WT1  H
+ATOM   9188  H2  TIP3W5365      10.808 -23.437   4.785  1.00  0.00      WT1  H
+ATOM   9189  OH2 TIP3W5366       2.161 -29.533   0.665  1.00  0.00      WT1  O
+ATOM   9190  H1  TIP3W5366       2.885 -28.919   0.402  1.00  0.00      WT1  H
+ATOM   9191  H2  TIP3W5366       2.634 -30.330   1.019  1.00  0.00      WT1  H
+ATOM   9192  OH2 TIP3W5367       8.296  24.960  18.597  1.00  0.00      WT1  O
+ATOM   9193  H1  TIP3W5367       7.739  25.745  18.659  1.00  0.00      WT1  H
+ATOM   9194  H2  TIP3W5367       8.213  24.698  17.719  1.00  0.00      WT1  H
+ATOM   9195  OH2 TIP3W5368       5.988 -23.772  18.652  1.00  0.00      WT1  O
+ATOM   9196  H1  TIP3W5368       5.756 -23.567  17.730  1.00  0.00      WT1  H
+ATOM   9197  H2  TIP3W5368       5.379 -23.236  19.172  1.00  0.00      WT1  H
+ATOM   9198  OH2 TIP3W5369       7.599 -27.721   3.412  1.00  0.00      WT1  O
+ATOM   9199  H1  TIP3W5369       7.588 -28.664   3.057  1.00  0.00      WT1  H
+ATOM   9200  H2  TIP3W5369       8.548 -27.565   3.584  1.00  0.00      WT1  H
+ATOM   9201  OH2 TIP3W5370      12.016 -12.110  14.654  1.00  0.00      WT1  O
+ATOM   9202  H1  TIP3W5370      11.454 -12.676  14.096  1.00  0.00      WT1  H
+ATOM   9203  H2  TIP3W5370      12.633 -12.801  15.075  1.00  0.00      WT1  H
+ATOM   9204  OH2 TIP3W5371       8.973 -15.569  18.416  1.00  0.00      WT1  O
+ATOM   9205  H1  TIP3W5371       9.109 -15.006  19.163  1.00  0.00      WT1  H
+ATOM   9206  H2  TIP3W5371       8.780 -16.430  18.840  1.00  0.00      WT1  H
+ATOM   9207  OH2 TIP3W5375      20.248 -17.545 -20.987  1.00  0.00      WT1  O
+ATOM   9208  H1  TIP3W5375      19.653 -17.441 -20.200  1.00  0.00      WT1  H
+ATOM   9209  H2  TIP3W5375      20.534 -18.447 -20.840  1.00  0.00      WT1  H
+ATOM   9210  OH2 TIP3W5377      21.349 -23.522 -12.355  1.00  0.00      WT1  O
+ATOM   9211  H1  TIP3W5377      20.790 -22.744 -12.603  1.00  0.00      WT1  H
+ATOM   9212  H2  TIP3W5377      21.648 -23.890 -13.143  1.00  0.00      WT1  H
+ATOM   9213  OH2 TIP3W5378       6.651 -20.068 -12.493  1.00  0.00      WT1  O
+ATOM   9214  H1  TIP3W5378       6.845 -19.134 -12.516  1.00  0.00      WT1  H
+ATOM   9215  H2  TIP3W5378       7.517 -20.459 -12.313  1.00  0.00      WT1  H
+ATOM   9216  OH2 TIP3W5380      16.457 -11.927 -19.100  1.00  0.00      WT1  O
+ATOM   9217  H1  TIP3W5380      16.761 -12.835 -19.037  1.00  0.00      WT1  H
+ATOM   9218  H2  TIP3W5380      17.177 -11.539 -19.533  1.00  0.00      WT1  H
+ATOM   9219  OH2 TIP3W5381      10.118  -1.834 -22.002  1.00  0.00      WT1  O
+ATOM   9220  H1  TIP3W5381       9.555  -2.033 -22.782  1.00  0.00      WT1  H
+ATOM   9221  H2  TIP3W5381       9.708  -0.944 -21.689  1.00  0.00      WT1  H
+ATOM   9222  OH2 TIP3W5382      17.528 -25.026  -6.379  1.00  0.00      WT1  O
+ATOM   9223  H1  TIP3W5382      16.613 -25.117  -5.979  1.00  0.00      WT1  H
+ATOM   9224  H2  TIP3W5382      17.967 -25.907  -6.248  1.00  0.00      WT1  H
+ATOM   9225  OH2 TIP3W5383      21.426 -13.666 -13.669  1.00  0.00      WT1  O
+ATOM   9226  H1  TIP3W5383      21.179 -12.716 -13.783  1.00  0.00      WT1  H
+ATOM   9227  H2  TIP3W5383      20.965 -14.129 -14.393  1.00  0.00      WT1  H
+ATOM   9228  OH2 TIP3W5384      12.989 -24.078  -7.254  1.00  0.00      WT1  O
+ATOM   9229  H1  TIP3W5384      12.402 -24.557  -7.824  1.00  0.00      WT1  H
+ATOM   9230  H2  TIP3W5384      12.750 -23.169  -7.330  1.00  0.00      WT1  H
+ATOM   9231  OH2 TIP3W5385       1.210 -18.089  -7.538  1.00  0.00      WT1  O
+ATOM   9232  H1  TIP3W5385       2.075 -18.374  -7.912  1.00  0.00      WT1  H
+ATOM   9233  H2  TIP3W5385       0.731 -18.912  -7.398  1.00  0.00      WT1  H
+ATOM   9234  OH2 TIP3W5389      19.043 -10.326  17.852  1.00  0.00      WT1  O
+ATOM   9235  H1  TIP3W5389      19.658 -10.470  18.615  1.00  0.00      WT1  H
+ATOM   9236  H2  TIP3W5389      19.446  -9.639  17.285  1.00  0.00      WT1  H
+ATOM   9237  OH2 TIP3W5392       5.788 -16.502  20.135  1.00  0.00      WT1  O
+ATOM   9238  H1  TIP3W5392       6.118 -16.761  19.289  1.00  0.00      WT1  H
+ATOM   9239  H2  TIP3W5392       4.873 -16.560  19.873  1.00  0.00      WT1  H
+ATOM   9240  OH2 TIP3W5393       1.525 -10.407 -16.768  1.00  0.00      WT1  O
+ATOM   9241  H1  TIP3W5393       1.246  -9.771 -16.102  1.00  0.00      WT1  H
+ATOM   9242  H2  TIP3W5393       1.293  -9.979 -17.661  1.00  0.00      WT1  H
+ATOM   9243  OH2 TIP3W5396      10.599 -21.532 -17.699  1.00  0.00      WT1  O
+ATOM   9244  H1  TIP3W5396       9.982 -20.982 -17.158  1.00  0.00      WT1  H
+ATOM   9245  H2  TIP3W5396       9.952 -21.818 -18.421  1.00  0.00      WT1  H
+ATOM   9246  OH2 TIP3W5400      12.010 -14.883  -6.636  1.00  0.00      WT1  O
+ATOM   9247  H1  TIP3W5400      11.623 -14.129  -6.227  1.00  0.00      WT1  H
+ATOM   9248  H2  TIP3W5400      12.245 -14.627  -7.557  1.00  0.00      WT1  H
+ATOM   9249  OH2 TIP3W5401       9.358  -9.962   3.982  1.00  0.00      WT1  O
+ATOM   9250  H1  TIP3W5401       9.152  -9.024   3.811  1.00  0.00      WT1  H
+ATOM   9251  H2  TIP3W5401       8.980 -10.469   3.241  1.00  0.00      WT1  H
+ATOM   9252  OH2 TIP3W5403       5.781 -23.434   2.993  1.00  0.00      WT1  O
+ATOM   9253  H1  TIP3W5403       6.132 -22.538   2.904  1.00  0.00      WT1  H
+ATOM   9254  H2  TIP3W5403       5.976 -23.897   2.152  1.00  0.00      WT1  H
+ATOM   9255  OH2 TIP3W5404       4.104 -19.260 -13.317  1.00  0.00      WT1  O
+ATOM   9256  H1  TIP3W5404       4.897 -19.829 -13.066  1.00  0.00      WT1  H
+ATOM   9257  H2  TIP3W5404       3.860 -18.876 -12.375  1.00  0.00      WT1  H
+ATOM   9258  OH2 TIP3W5406       8.803 -29.260  11.420  1.00  0.00      WT1  O
+ATOM   9259  H1  TIP3W5406       9.103 -28.904  12.312  1.00  0.00      WT1  H
+ATOM   9260  H2  TIP3W5406       9.000 -28.532  10.772  1.00  0.00      WT1  H
+ATOM   9261  OH2 TIP3W5408      16.117  -6.820   7.469  1.00  0.00      WT1  O
+ATOM   9262  H1  TIP3W5408      16.257  -6.045   8.142  1.00  0.00      WT1  H
+ATOM   9263  H2  TIP3W5408      16.512  -7.638   7.876  1.00  0.00      WT1  H
+ATOM   9264  OH2 TIP3W5409       4.848  -7.395   9.382  1.00  0.00      WT1  O
+ATOM   9265  H1  TIP3W5409       4.570  -6.925  10.195  1.00  0.00      WT1  H
+ATOM   9266  H2  TIP3W5409       5.355  -6.702   8.897  1.00  0.00      WT1  H
+ATOM   9267  OH2 TIP3W5410      11.506 -23.314  13.986  1.00  0.00      WT1  O
+ATOM   9268  H1  TIP3W5410      11.043 -23.190  13.189  1.00  0.00      WT1  H
+ATOM   9269  H2  TIP3W5410      12.320 -22.815  13.875  1.00  0.00      WT1  H
+ATOM   9270  OH2 TIP3W5411       8.853 -32.271  18.502  1.00  0.00      WT1  O
+ATOM   9271  H1  TIP3W5411       8.907 -31.393  18.058  1.00  0.00      WT1  H
+ATOM   9272  H2  TIP3W5411       9.221 -32.095  19.408  1.00  0.00      WT1  H
+ATOM   9273  OH2 TIP3W5412      18.996 -29.785  16.831  1.00  0.00      WT1  O
+ATOM   9274  H1  TIP3W5412      19.338 -29.530  15.939  1.00  0.00      WT1  H
+ATOM   9275  H2  TIP3W5412      19.706 -30.372  17.147  1.00  0.00      WT1  H
+ATOM   9276  OH2 TIP3W5418       4.392  -7.659 -18.423  1.00  0.00      WT1  O
+ATOM   9277  H1  TIP3W5418       5.166  -7.075 -18.211  1.00  0.00      WT1  H
+ATOM   9278  H2  TIP3W5418       4.012  -7.216 -19.149  1.00  0.00      WT1  H
+ATOM   9279  OH2 TIP3W5419      21.964  -7.535 -16.499  1.00  0.00      WT1  O
+ATOM   9280  H1  TIP3W5419      20.986  -7.728 -16.590  1.00  0.00      WT1  H
+ATOM   9281  H2  TIP3W5419      22.067  -6.685 -16.933  1.00  0.00      WT1  H
+ATOM   9282  OH2 TIP3W5421     -21.794  -4.156  -6.171  1.00  0.00      WT1  O
+ATOM   9283  H1  TIP3W5421     -21.619  -3.596  -7.002  1.00  0.00      WT1  H
+ATOM   9284  H2  TIP3W5421     -22.264  -4.873  -6.533  1.00  0.00      WT1  H
+ATOM   9285  OH2 TIP3W5423      14.197  -6.826   5.453  1.00  0.00      WT1  O
+ATOM   9286  H1  TIP3W5423      14.568  -6.289   4.748  1.00  0.00      WT1  H
+ATOM   9287  H2  TIP3W5423      14.865  -6.681   6.157  1.00  0.00      WT1  H
+ATOM   9288  OH2 TIP3W5424      16.223 -10.099   1.286  1.00  0.00      WT1  O
+ATOM   9289  H1  TIP3W5424      16.306  -9.240   1.783  1.00  0.00      WT1  H
+ATOM   9290  H2  TIP3W5424      15.283 -10.390   1.603  1.00  0.00      WT1  H
+ATOM   9291  OH2 TIP3W5425      19.132 -19.743   7.155  1.00  0.00      WT1  O
+ATOM   9292  H1  TIP3W5425      18.545 -20.422   6.861  1.00  0.00      WT1  H
+ATOM   9293  H2  TIP3W5425      19.864 -20.200   7.615  1.00  0.00      WT1  H
+ATOM   9294  OH2 TIP3W5426      17.714 -15.870 -15.368  1.00  0.00      WT1  O
+ATOM   9295  H1  TIP3W5426      18.716 -15.864 -15.530  1.00  0.00      WT1  H
+ATOM   9296  H2  TIP3W5426      17.358 -16.727 -15.597  1.00  0.00      WT1  H
+ATOM   9297  OH2 TIP3W5427      19.601 -11.115   3.325  1.00  0.00      WT1  O
+ATOM   9298  H1  TIP3W5427      19.621 -12.088   3.443  1.00  0.00      WT1  H
+ATOM   9299  H2  TIP3W5427      19.051 -10.845   4.039  1.00  0.00      WT1  H
+ATOM   9300  OH2 TIP3W5428      16.900 -19.051  14.827  1.00  0.00      WT1  O
+ATOM   9301  H1  TIP3W5428      17.250 -18.176  15.021  1.00  0.00      WT1  H
+ATOM   9302  H2  TIP3W5428      17.723 -19.484  14.759  1.00  0.00      WT1  H
+ATOM   9303  OH2 TIP3W5429      11.876 -16.434  11.257  1.00  0.00      WT1  O
+ATOM   9304  H1  TIP3W5429      12.562 -15.808  11.340  1.00  0.00      WT1  H
+ATOM   9305  H2  TIP3W5429      11.894 -16.802  12.130  1.00  0.00      WT1  H
+ATOM   9306  OH2 TIP3W5430       9.314 -16.196  -6.393  1.00  0.00      WT1  O
+ATOM   9307  H1  TIP3W5430       9.995 -15.684  -6.802  1.00  0.00      WT1  H
+ATOM   9308  H2  TIP3W5430       8.478 -15.684  -6.532  1.00  0.00      WT1  H
+ATOM   9309  OH2 TIP3W5431      20.421 -24.429  -0.115  1.00  0.00      WT1  O
+ATOM   9310  H1  TIP3W5431      19.543 -24.942  -0.004  1.00  0.00      WT1  H
+ATOM   9311  H2  TIP3W5431      20.830 -24.928  -0.838  1.00  0.00      WT1  H
+ATOM   9312  OH2 TIP3W5433      20.723  27.055  18.933  1.00  0.00      WT1  O
+ATOM   9313  H1  TIP3W5433      20.397  26.258  18.477  1.00  0.00      WT1  H
+ATOM   9314  H2  TIP3W5433      20.055  27.210  19.672  1.00  0.00      WT1  H
+ATOM   9315  OH2 TIP3W5434      18.086 -13.630 -22.275  1.00  0.00      WT1  O
+ATOM   9316  H1  TIP3W5434      17.718 -13.611 -23.138  1.00  0.00      WT1  H
+ATOM   9317  H2  TIP3W5434      18.083 -12.732 -21.935  1.00  0.00      WT1  H
+ATOM   9318  OH2 TIP3W5440      11.899 -13.053 -15.356  1.00  0.00      WT1  O
+ATOM   9319  H1  TIP3W5440      12.749 -13.538 -15.154  1.00  0.00      WT1  H
+ATOM   9320  H2  TIP3W5440      12.227 -12.232 -15.778  1.00  0.00      WT1  H
+ATOM   9321  OH2 TIP3W5443      10.023 -21.665  -6.818  1.00  0.00      WT1  O
+ATOM   9322  H1  TIP3W5443       9.205 -21.218  -7.019  1.00  0.00      WT1  H
+ATOM   9323  H2  TIP3W5443       9.651 -22.343  -6.175  1.00  0.00      WT1  H
+ATOM   9324  OH2 TIP3W5444       8.514  -8.632 -13.737  1.00  0.00      WT1  O
+ATOM   9325  H1  TIP3W5444       7.830  -7.966 -13.975  1.00  0.00      WT1  H
+ATOM   9326  H2  TIP3W5444       8.347  -8.792 -12.827  1.00  0.00      WT1  H
+ATOM   9327  OH2 TIP3W5445       8.624  -0.067 -12.293  1.00  0.00      WT1  O
+ATOM   9328  H1  TIP3W5445       9.146  -0.874 -12.654  1.00  0.00      WT1  H
+ATOM   9329  H2  TIP3W5445       8.595   0.458 -13.095  1.00  0.00      WT1  H
+ATOM   9330  OH2 TIP3W5446      16.976 -17.386 -10.128  1.00  0.00      WT1  O
+ATOM   9331  H1  TIP3W5446      16.839 -16.947  -9.269  1.00  0.00      WT1  H
+ATOM   9332  H2  TIP3W5446      17.885 -17.095 -10.335  1.00  0.00      WT1  H
+ATOM   9333  OH2 TIP3W5448      11.869 -11.675   7.427  1.00  0.00      WT1  O
+ATOM   9334  H1  TIP3W5448      12.168 -12.334   8.063  1.00  0.00      WT1  H
+ATOM   9335  H2  TIP3W5448      11.900 -12.204   6.553  1.00  0.00      WT1  H
+ATOM   9336  OH2 TIP3W5451      19.066 -10.986  14.088  1.00  0.00      WT1  O
+ATOM   9337  H1  TIP3W5451      18.721 -11.778  14.573  1.00  0.00      WT1  H
+ATOM   9338  H2  TIP3W5451      18.237 -10.392  14.129  1.00  0.00      WT1  H
+ATOM   9339  OH2 TIP3W5452      21.412  -9.457  13.614  1.00  0.00      WT1  O
+ATOM   9340  H1  TIP3W5452      20.745 -10.072  13.655  1.00  0.00      WT1  H
+ATOM   9341  H2  TIP3W5452      22.133 -10.031  13.304  1.00  0.00      WT1  H
+ATOM   9342  OH2 TIP3W5453      10.543  -6.299  22.329  1.00  0.00      WT1  O
+ATOM   9343  H1  TIP3W5453      10.712  -7.255  22.417  1.00  0.00      WT1  H
+ATOM   9344  H2  TIP3W5453       9.803  -6.293  21.703  1.00  0.00      WT1  H
+ATOM   9345  OH2 TIP3W5454      12.226 -20.980  10.305  1.00  0.00      WT1  O
+ATOM   9346  H1  TIP3W5454      12.966 -20.500   9.957  1.00  0.00      WT1  H
+ATOM   9347  H2  TIP3W5454      12.365 -20.872  11.261  1.00  0.00      WT1  H
+ATOM   9348  OH2 TIP3W5455       6.421  -8.151  13.453  1.00  0.00      WT1  O
+ATOM   9349  H1  TIP3W5455       6.290  -8.848  14.177  1.00  0.00      WT1  H
+ATOM   9350  H2  TIP3W5455       7.275  -7.757  13.741  1.00  0.00      WT1  H
+ATOM   9351  OH2 TIP3W5456       9.642  -1.780  10.408  1.00  0.00      WT1  O
+ATOM   9352  H1  TIP3W5456      10.086  -0.985  10.705  1.00  0.00      WT1  H
+ATOM   9353  H2  TIP3W5456      10.078  -2.524  10.830  1.00  0.00      WT1  H
+ATOM   9354  OH2 TIP3W5461      20.352 -14.947 -16.154  1.00  0.00      WT1  O
+ATOM   9355  H1  TIP3W5461      20.857 -15.581 -16.641  1.00  0.00      WT1  H
+ATOM   9356  H2  TIP3W5461      20.346 -14.263 -16.782  1.00  0.00      WT1  H
+ATOM   9357  OH2 TIP3W5462       6.775  -6.292 -17.883  1.00  0.00      WT1  O
+ATOM   9358  H1  TIP3W5462       7.602  -6.852 -17.751  1.00  0.00      WT1  H
+ATOM   9359  H2  TIP3W5462       7.004  -5.425 -17.418  1.00  0.00      WT1  H
+ATOM   9360  OH2 TIP3W5463       2.394  -5.831 -11.848  1.00  0.00      WT1  O
+ATOM   9361  H1  TIP3W5463       2.684  -6.321 -11.027  1.00  0.00      WT1  H
+ATOM   9362  H2  TIP3W5463       1.461  -6.127 -11.972  1.00  0.00      WT1  H
+ATOM   9363  OH2 TIP3W5465      20.258  -3.163   3.719  1.00  0.00      WT1  O
+ATOM   9364  H1  TIP3W5465      20.598  -3.991   3.479  1.00  0.00      WT1  H
+ATOM   9365  H2  TIP3W5465      20.308  -2.690   2.842  1.00  0.00      WT1  H
+ATOM   9366  OH2 TIP3W5466      10.139 -15.459 -15.211  1.00  0.00      WT1  O
+ATOM   9367  H1  TIP3W5466      10.858 -16.105 -15.240  1.00  0.00      WT1  H
+ATOM   9368  H2  TIP3W5466      10.626 -14.599 -15.328  1.00  0.00      WT1  H
+ATOM   9369  OH2 TIP3W5468      14.507  -0.959   0.511  1.00  0.00      WT1  O
+ATOM   9370  H1  TIP3W5468      15.257  -0.933   1.100  1.00  0.00      WT1  H
+ATOM   9371  H2  TIP3W5468      14.530  -0.119   0.036  1.00  0.00      WT1  H
+ATOM   9372  OH2 TIP3W5470       2.891 -11.347   9.316  1.00  0.00      WT1  O
+ATOM   9373  H1  TIP3W5470       2.994 -11.519  10.253  1.00  0.00      WT1  H
+ATOM   9374  H2  TIP3W5470       2.811 -10.417   9.160  1.00  0.00      WT1  H
+ATOM   9375  OH2 TIP3W5472      -0.814 -11.686  10.102  1.00  0.00      WT1  O
+ATOM   9376  H1  TIP3W5472      -1.729 -11.535  10.099  1.00  0.00      WT1  H
+ATOM   9377  H2  TIP3W5472      -0.475 -10.844   9.709  1.00  0.00      WT1  H
+ATOM   9378  OH2 TIP3W5473       7.564 -14.757  10.917  1.00  0.00      WT1  O
+ATOM   9379  H1  TIP3W5473       7.912 -14.643  11.775  1.00  0.00      WT1  H
+ATOM   9380  H2  TIP3W5473       6.857 -14.049  10.903  1.00  0.00      WT1  H
+ATOM   9381  OH2 TIP3W5484       8.635 -12.920  -4.466  1.00  0.00      WT1  O
+ATOM   9382  H1  TIP3W5484       8.009 -13.331  -3.892  1.00  0.00      WT1  H
+ATOM   9383  H2  TIP3W5484       9.413 -13.365  -4.219  1.00  0.00      WT1  H
+ATOM   9384  OH2 TIP3W5487      17.753 -19.910  -8.823  1.00  0.00      WT1  O
+ATOM   9385  H1  TIP3W5487      17.669 -19.048  -9.255  1.00  0.00      WT1  H
+ATOM   9386  H2  TIP3W5487      16.851 -20.245  -8.922  1.00  0.00      WT1  H
+ATOM   9387  OH2 TIP3W5488      21.551   6.305  -7.235  1.00  0.00      WT1  O
+ATOM   9388  H1  TIP3W5488      21.997   6.421  -8.089  1.00  0.00      WT1  H
+ATOM   9389  H2  TIP3W5488      21.715   7.184  -6.771  1.00  0.00      WT1  H
+ATOM   9390  OH2 TIP3W5489       9.296  -1.451   1.971  1.00  0.00      WT1  O
+ATOM   9391  H1  TIP3W5489       8.415  -1.361   2.271  1.00  0.00      WT1  H
+ATOM   9392  H2  TIP3W5489       9.190  -2.122   1.261  1.00  0.00      WT1  H
+ATOM   9393  OH2 TIP3W5490      10.761  -6.365   8.976  1.00  0.00      WT1  O
+ATOM   9394  H1  TIP3W5490      10.524  -5.604   8.415  1.00  0.00      WT1  H
+ATOM   9395  H2  TIP3W5490      10.009  -6.905   8.934  1.00  0.00      WT1  H
+ATOM   9396  OH2 TIP3W5493      13.591  -8.071  20.833  1.00  0.00      WT1  O
+ATOM   9397  H1  TIP3W5493      12.790  -8.145  20.295  1.00  0.00      WT1  H
+ATOM   9398  H2  TIP3W5493      13.685  -9.018  21.043  1.00  0.00      WT1  H
+ATOM   9399  OH2 TIP3W5497      17.797  -5.198   2.001  1.00  0.00      WT1  O
+ATOM   9400  H1  TIP3W5497      18.429  -5.856   1.743  1.00  0.00      WT1  H
+ATOM   9401  H2  TIP3W5497      17.784  -4.627   1.238  1.00  0.00      WT1  H
+ATOM   9402  OH2 TIP3W5501      16.210   1.406  19.945  1.00  0.00      WT1  O
+ATOM   9403  H1  TIP3W5501      15.328   1.469  20.238  1.00  0.00      WT1  H
+ATOM   9404  H2  TIP3W5501      16.441   0.473  20.194  1.00  0.00      WT1  H
+ATOM   9405  OH2 TIP3W5504      19.806  -8.328  -4.981  1.00  0.00      WT1  O
+ATOM   9406  H1  TIP3W5504      19.754  -7.371  -4.901  1.00  0.00      WT1  H
+ATOM   9407  H2  TIP3W5504      20.304  -8.487  -5.825  1.00  0.00      WT1  H
+ATOM   9408  OH2 TIP3W5505       9.795  -3.126  -6.363  1.00  0.00      WT1  O
+ATOM   9409  H1  TIP3W5505       8.931  -3.604  -6.382  1.00  0.00      WT1  H
+ATOM   9410  H2  TIP3W5505      10.124  -3.253  -7.232  1.00  0.00      WT1  H
+ATOM   9411  OH2 TIP3W5507      18.944   9.959 -12.156  1.00  0.00      WT1  O
+ATOM   9412  H1  TIP3W5507      18.516  10.690 -11.582  1.00  0.00      WT1  H
+ATOM   9413  H2  TIP3W5507      18.175   9.571 -12.567  1.00  0.00      WT1  H
+ATOM   9414  OH2 TIP3W5508       9.900   4.128  10.078  1.00  0.00      WT1  O
+ATOM   9415  H1  TIP3W5508      10.623   3.922  10.677  1.00  0.00      WT1  H
+ATOM   9416  H2  TIP3W5508      10.183   3.776   9.231  1.00  0.00      WT1  H
+ATOM   9417  OH2 TIP3W5509       9.961  14.306   1.648  1.00  0.00      WT1  O
+ATOM   9418  H1  TIP3W5509      10.522  14.666   0.925  1.00  0.00      WT1  H
+ATOM   9419  H2  TIP3W5509       9.206  14.950   1.735  1.00  0.00      WT1  H
+ATOM   9420  OH2 TIP3W5510      17.652  12.102 -10.831  1.00  0.00      WT1  O
+ATOM   9421  H1  TIP3W5510      17.439  12.455 -11.766  1.00  0.00      WT1  H
+ATOM   9422  H2  TIP3W5510      18.206  12.839 -10.447  1.00  0.00      WT1  H
+ATOM   9423  OH2 TIP3W5511      11.783 -19.756  15.670  1.00  0.00      WT1  O
+ATOM   9424  H1  TIP3W5511      10.839 -19.960  15.554  1.00  0.00      WT1  H
+ATOM   9425  H2  TIP3W5511      11.857 -19.854  16.620  1.00  0.00      WT1  H
+ATOM   9426  OH2 TIP3W5514      12.364  -8.613   8.232  1.00  0.00      WT1  O
+ATOM   9427  H1  TIP3W5514      12.212  -7.642   8.307  1.00  0.00      WT1  H
+ATOM   9428  H2  TIP3W5514      11.813  -8.994   8.846  1.00  0.00      WT1  H
+ATOM   9429  OH2 TIP3W5520      19.882  -2.470  18.058  1.00  0.00      WT1  O
+ATOM   9430  H1  TIP3W5520      19.282  -2.255  17.356  1.00  0.00      WT1  H
+ATOM   9431  H2  TIP3W5520      19.267  -2.714  18.794  1.00  0.00      WT1  H
+ATOM   9432  OH2 TIP3W5522      16.450   2.207 -21.193  1.00  0.00      WT1  O
+ATOM   9433  H1  TIP3W5522      17.143   1.521 -21.211  1.00  0.00      WT1  H
+ATOM   9434  H2  TIP3W5522      16.888   2.990 -20.820  1.00  0.00      WT1  H
+ATOM   9435  OH2 TIP3W5528       8.549 -10.178  -4.515  1.00  0.00      WT1  O
+ATOM   9436  H1  TIP3W5528       8.692 -11.054  -4.961  1.00  0.00      WT1  H
+ATOM   9437  H2  TIP3W5528       9.425  -9.808  -4.549  1.00  0.00      WT1  H
+ATOM   9438  OH2 TIP3W5530       9.584   6.632  -2.038  1.00  0.00      WT1  O
+ATOM   9439  H1  TIP3W5530      10.113   5.802  -2.207  1.00  0.00      WT1  H
+ATOM   9440  H2  TIP3W5530       9.437   6.939  -2.952  1.00  0.00      WT1  H
+ATOM   9441  OH2 TIP3W5531      13.276   2.108   1.883  1.00  0.00      WT1  O
+ATOM   9442  H1  TIP3W5531      13.579   2.098   0.908  1.00  0.00      WT1  H
+ATOM   9443  H2  TIP3W5531      12.445   1.684   1.817  1.00  0.00      WT1  H
+ATOM   9444  OH2 TIP3W5532      20.286  10.554   4.886  1.00  0.00      WT1  O
+ATOM   9445  H1  TIP3W5532      19.948   9.722   5.198  1.00  0.00      WT1  H
+ATOM   9446  H2  TIP3W5532      19.801  10.768   4.038  1.00  0.00      WT1  H
+ATOM   9447  OH2 TIP3W5535      20.777   2.867   0.720  1.00  0.00      WT1  O
+ATOM   9448  H1  TIP3W5535      21.062   2.237   0.061  1.00  0.00      WT1  H
+ATOM   9449  H2  TIP3W5535      20.777   2.359   1.546  1.00  0.00      WT1  H
+ATOM   9450  OH2 TIP3W5537      11.953  -1.896   6.231  1.00  0.00      WT1  O
+ATOM   9451  H1  TIP3W5537      12.239  -2.352   7.037  1.00  0.00      WT1  H
+ATOM   9452  H2  TIP3W5537      12.716  -1.281   6.077  1.00  0.00      WT1  H
+ATOM   9453  OH2 TIP3W5539      15.913  10.071  22.624  1.00  0.00      WT1  O
+ATOM   9454  H1  TIP3W5539      16.529   9.479  22.996  1.00  0.00      WT1  H
+ATOM   9455  H2  TIP3W5539      16.429  10.929  22.631  1.00  0.00      WT1  H
+ATOM   9456  OH2 TIP3W5545       7.249   3.191 -16.833  1.00  0.00      WT1  O
+ATOM   9457  H1  TIP3W5545       6.805   3.998 -17.081  1.00  0.00      WT1  H
+ATOM   9458  H2  TIP3W5545       6.630   2.453 -17.127  1.00  0.00      WT1  H
+ATOM   9459  OH2 TIP3W5548      13.091  19.470 -11.924  1.00  0.00      WT1  O
+ATOM   9460  H1  TIP3W5548      13.709  20.070 -11.468  1.00  0.00      WT1  H
+ATOM   9461  H2  TIP3W5548      13.682  18.978 -12.575  1.00  0.00      WT1  H
+ATOM   9462  OH2 TIP3W5550      14.695  -0.726  -8.954  1.00  0.00      WT1  O
+ATOM   9463  H1  TIP3W5550      14.934   0.035  -9.535  1.00  0.00      WT1  H
+ATOM   9464  H2  TIP3W5550      15.354  -1.302  -9.318  1.00  0.00      WT1  H
+ATOM   9465  OH2 TIP3W5551      16.705  -0.385  -5.656  1.00  0.00      WT1  O
+ATOM   9466  H1  TIP3W5551      16.809  -1.268  -6.027  1.00  0.00      WT1  H
+ATOM   9467  H2  TIP3W5551      16.387  -0.523  -4.724  1.00  0.00      WT1  H
+ATOM   9468  OH2 TIP3W5552      20.767   1.947  -5.030  1.00  0.00      WT1  O
+ATOM   9469  H1  TIP3W5552      19.932   1.816  -4.564  1.00  0.00      WT1  H
+ATOM   9470  H2  TIP3W5552      21.119   1.089  -5.114  1.00  0.00      WT1  H
+ATOM   9471  OH2 TIP3W5553      21.714  -0.961  -4.973  1.00  0.00      WT1  O
+ATOM   9472  H1  TIP3W5553      22.206  -1.513  -5.614  1.00  0.00      WT1  H
+ATOM   9473  H2  TIP3W5553      22.247  -1.039  -4.150  1.00  0.00      WT1  H
+ATOM   9474  OH2 TIP3W5554      15.057  13.864   1.100  1.00  0.00      WT1  O
+ATOM   9475  H1  TIP3W5554      15.975  13.789   0.744  1.00  0.00      WT1  H
+ATOM   9476  H2  TIP3W5554      14.493  13.409   0.438  1.00  0.00      WT1  H
+ATOM   9477  OH2 TIP3W5555      16.658   2.315  13.343  1.00  0.00      WT1  O
+ATOM   9478  H1  TIP3W5555      16.590   1.375  13.361  1.00  0.00      WT1  H
+ATOM   9479  H2  TIP3W5555      17.597   2.472  13.076  1.00  0.00      WT1  H
+ATOM   9480  OH2 TIP3W5557      16.411   4.669  15.311  1.00  0.00      WT1  O
+ATOM   9481  H1  TIP3W5557      16.573   4.123  14.507  1.00  0.00      WT1  H
+ATOM   9482  H2  TIP3W5557      15.584   4.310  15.743  1.00  0.00      WT1  H
+ATOM   9483  OH2 TIP3W5558       6.363  17.938   0.405  1.00  0.00      WT1  O
+ATOM   9484  H1  TIP3W5558       5.498  18.090   0.882  1.00  0.00      WT1  H
+ATOM   9485  H2  TIP3W5558       6.380  17.004   0.153  1.00  0.00      WT1  H
+ATOM   9486  OH2 TIP3W5560      10.718  10.461   8.688  1.00  0.00      WT1  O
+ATOM   9487  H1  TIP3W5560      10.207  10.340   7.841  1.00  0.00      WT1  H
+ATOM   9488  H2  TIP3W5560      11.634  10.076   8.513  1.00  0.00      WT1  H
+ATOM   9489  OH2 TIP3W5566       9.320   2.117 -14.324  1.00  0.00      WT1  O
+ATOM   9490  H1  TIP3W5566       9.058   2.872 -13.830  1.00  0.00      WT1  H
+ATOM   9491  H2  TIP3W5566       9.913   2.569 -14.953  1.00  0.00      WT1  H
+ATOM   9492  OH2 TIP3W5567      14.677  15.135 -20.975  1.00  0.00      WT1  O
+ATOM   9493  H1  TIP3W5567      13.943  14.574 -21.335  1.00  0.00      WT1  H
+ATOM   9494  H2  TIP3W5567      14.250  15.977 -20.684  1.00  0.00      WT1  H
+ATOM   9495  OH2 TIP3W5568       9.574  11.181  -9.985  1.00  0.00      WT1  O
+ATOM   9496  H1  TIP3W5568       9.660  12.089  -9.635  1.00  0.00      WT1  H
+ATOM   9497  H2  TIP3W5568      10.453  10.833  -9.654  1.00  0.00      WT1  H
+ATOM   9498  OH2 TIP3W5569      13.309  18.868  -6.980  1.00  0.00      WT1  O
+ATOM   9499  H1  TIP3W5569      13.366  19.363  -7.828  1.00  0.00      WT1  H
+ATOM   9500  H2  TIP3W5569      13.322  19.608  -6.365  1.00  0.00      WT1  H
+ATOM   9501  OH2 TIP3W5571      17.352   2.525  -8.833  1.00  0.00      WT1  O
+ATOM   9502  H1  TIP3W5571      17.601   2.543  -7.938  1.00  0.00      WT1  H
+ATOM   9503  H2  TIP3W5571      17.221   3.470  -9.049  1.00  0.00      WT1  H
+ATOM   9504  OH2 TIP3W5572      16.544   7.707  -1.405  1.00  0.00      WT1  O
+ATOM   9505  H1  TIP3W5572      15.767   7.299  -1.811  1.00  0.00      WT1  H
+ATOM   9506  H2  TIP3W5572      16.138   8.474  -0.961  1.00  0.00      WT1  H
+ATOM   9507  OH2 TIP3W5574      10.113  12.729   5.533  1.00  0.00      WT1  O
+ATOM   9508  H1  TIP3W5574       9.963  11.820   5.150  1.00  0.00      WT1  H
+ATOM   9509  H2  TIP3W5574      11.050  12.641   5.916  1.00  0.00      WT1  H
+ATOM   9510  OH2 TIP3W5590       3.548  20.346 -11.534  1.00  0.00      WT1  O
+ATOM   9511  H1  TIP3W5590       3.388  19.403 -11.332  1.00  0.00      WT1  H
+ATOM   9512  H2  TIP3W5590       3.937  20.327 -12.388  1.00  0.00      WT1  H
+ATOM   9513  OH2 TIP3W5591      21.376   9.275 -11.245  1.00  0.00      WT1  O
+ATOM   9514  H1  TIP3W5591      21.381   9.370 -10.270  1.00  0.00      WT1  H
+ATOM   9515  H2  TIP3W5591      20.432   9.404 -11.509  1.00  0.00      WT1  H
+ATOM   9516  OH2 TIP3W5592       6.264  26.068 -10.843  1.00  0.00      WT1  O
+ATOM   9517  H1  TIP3W5592       6.356  25.562 -10.032  1.00  0.00      WT1  H
+ATOM   9518  H2  TIP3W5592       6.899  25.515 -11.413  1.00  0.00      WT1  H
+ATOM   9519  OH2 TIP3W5593      11.176  19.693   3.463  1.00  0.00      WT1  O
+ATOM   9520  H1  TIP3W5593      11.193  19.081   2.733  1.00  0.00      WT1  H
+ATOM   9521  H2  TIP3W5593      10.511  19.226   4.067  1.00  0.00      WT1  H
+ATOM   9522  OH2 TIP3W5594       8.024  11.324   0.802  1.00  0.00      WT1  O
+ATOM   9523  H1  TIP3W5594       8.061  10.557   0.220  1.00  0.00      WT1  H
+ATOM   9524  H2  TIP3W5594       7.215  11.065   1.376  1.00  0.00      WT1  H
+ATOM   9525  OH2 TIP3W5595       2.119  25.078  -5.684  1.00  0.00      WT1  O
+ATOM   9526  H1  TIP3W5595       1.258  24.793  -6.106  1.00  0.00      WT1  H
+ATOM   9527  H2  TIP3W5595       1.842  25.773  -5.089  1.00  0.00      WT1  H
+ATOM   9528  OH2 TIP3W5597      12.163  22.514  18.477  1.00  0.00      WT1  O
+ATOM   9529  H1  TIP3W5597      11.665  23.027  19.173  1.00  0.00      WT1  H
+ATOM   9530  H2  TIP3W5597      12.181  21.605  18.880  1.00  0.00      WT1  H
+ATOM   9531  OH2 TIP3W5600       1.240  20.153  14.750  1.00  0.00      WT1  O
+ATOM   9532  H1  TIP3W5600       0.656  20.405  14.044  1.00  0.00      WT1  H
+ATOM   9533  H2  TIP3W5600       0.953  20.744  15.476  1.00  0.00      WT1  H
+ATOM   9534  OH2 TIP3W5604      15.034  15.683  16.628  1.00  0.00      WT1  O
+ATOM   9535  H1  TIP3W5604      15.250  16.574  16.415  1.00  0.00      WT1  H
+ATOM   9536  H2  TIP3W5604      14.934  15.745  17.561  1.00  0.00      WT1  H
+ATOM   9537  OH2 TIP3W5605      14.317  22.757  21.825  1.00  0.00      WT1  O
+ATOM   9538  H1  TIP3W5605      14.338  22.729  20.894  1.00  0.00      WT1  H
+ATOM   9539  H2  TIP3W5605      13.986  23.677  22.028  1.00  0.00      WT1  H
+ATOM   9540  OH2 TIP3W5606       4.144  24.588 -18.835  1.00  0.00      WT1  O
+ATOM   9541  H1  TIP3W5606       4.255  23.581 -18.913  1.00  0.00      WT1  H
+ATOM   9542  H2  TIP3W5606       4.576  24.830 -18.009  1.00  0.00      WT1  H
+ATOM   9543  OH2 TIP3W5607       7.483   2.901 -21.115  1.00  0.00      WT1  O
+ATOM   9544  H1  TIP3W5607       7.897   2.885 -21.948  1.00  0.00      WT1  H
+ATOM   9545  H2  TIP3W5607       6.927   2.141 -21.062  1.00  0.00      WT1  H
+ATOM   9546  OH2 TIP3W5608      17.715  17.373 -22.273  1.00  0.00      WT1  O
+ATOM   9547  H1  TIP3W5608      17.718  17.963 -23.054  1.00  0.00      WT1  H
+ATOM   9548  H2  TIP3W5608      18.624  17.345 -21.940  1.00  0.00      WT1  H
+ATOM   9549  OH2 TIP3W5609       8.468   8.278 -19.200  1.00  0.00      WT1  O
+ATOM   9550  H1  TIP3W5609       8.553   8.859 -18.429  1.00  0.00      WT1  H
+ATOM   9551  H2  TIP3W5609       8.663   8.845 -19.960  1.00  0.00      WT1  H
+ATOM   9552  OH2 TIP3W5610      13.314   3.810 -12.424  1.00  0.00      WT1  O
+ATOM   9553  H1  TIP3W5610      12.855   3.480 -11.652  1.00  0.00      WT1  H
+ATOM   9554  H2  TIP3W5610      13.233   3.075 -13.077  1.00  0.00      WT1  H
+ATOM   9555  OH2 TIP3W5611      12.060  12.866  -3.858  1.00  0.00      WT1  O
+ATOM   9556  H1  TIP3W5611      11.663  11.982  -4.132  1.00  0.00      WT1  H
+ATOM   9557  H2  TIP3W5611      11.272  13.328  -3.627  1.00  0.00      WT1  H
+ATOM   9558  OH2 TIP3W5613      17.005   3.990  -1.158  1.00  0.00      WT1  O
+ATOM   9559  H1  TIP3W5613      16.250   4.099  -1.828  1.00  0.00      WT1  H
+ATOM   9560  H2  TIP3W5613      16.866   4.771  -0.547  1.00  0.00      WT1  H
+ATOM   9561  OH2 TIP3W5614      18.623  23.194  -8.352  1.00  0.00      WT1  O
+ATOM   9562  H1  TIP3W5614      19.573  23.162  -8.048  1.00  0.00      WT1  H
+ATOM   9563  H2  TIP3W5614      18.296  23.988  -7.838  1.00  0.00      WT1  H
+ATOM   9564  OH2 TIP3W5615      22.401  26.254 -15.943  1.00  0.00      WT1  O
+ATOM   9565  H1  TIP3W5615      22.097  26.754 -15.210  1.00  0.00      WT1  H
+ATOM   9566  H2  TIP3W5615      21.888  25.412 -15.915  1.00  0.00      WT1  H
+ATOM   9567  OH2 TIP3W5616      16.985  22.655  -4.393  1.00  0.00      WT1  O
+ATOM   9568  H1  TIP3W5616      17.900  22.952  -4.534  1.00  0.00      WT1  H
+ATOM   9569  H2  TIP3W5616      17.048  21.687  -4.278  1.00  0.00      WT1  H
+ATOM   9570  OH2 TIP3W5617      16.469  13.997   3.996  1.00  0.00      WT1  O
+ATOM   9571  H1  TIP3W5617      15.614  14.269   4.381  1.00  0.00      WT1  H
+ATOM   9572  H2  TIP3W5617      16.274  13.916   3.044  1.00  0.00      WT1  H
+ATOM   9573  OH2 TIP3W5619      16.562  12.312  16.679  1.00  0.00      WT1  O
+ATOM   9574  H1  TIP3W5619      16.290  12.201  15.771  1.00  0.00      WT1  H
+ATOM   9575  H2  TIP3W5619      15.724  12.142  17.124  1.00  0.00      WT1  H
+ATOM   9576  OH2 TIP3W5620      13.279  25.851  19.293  1.00  0.00      WT1  O
+ATOM   9577  H1  TIP3W5620      13.903  25.672  18.573  1.00  0.00      WT1  H
+ATOM   9578  H2  TIP3W5620      13.718  25.517  20.062  1.00  0.00      WT1  H
+ATOM   9579  OH2 TIP3W5621      16.097  28.600  12.447  1.00  0.00      WT1  O
+ATOM   9580  H1  TIP3W5621      16.072  29.373  13.063  1.00  0.00      WT1  H
+ATOM   9581  H2  TIP3W5621      15.353  28.726  11.891  1.00  0.00      WT1  H
+ATOM   9582  OH2 TIP3W5623      18.274  17.374  13.622  1.00  0.00      WT1  O
+ATOM   9583  H1  TIP3W5623      18.130  18.293  13.412  1.00  0.00      WT1  H
+ATOM   9584  H2  TIP3W5623      18.087  16.921  12.816  1.00  0.00      WT1  H
+ATOM   9585  OH2 TIP3W5628       2.115  11.721  13.209  1.00  0.00      WT1  O
+ATOM   9586  H1  TIP3W5628       1.695  11.046  12.658  1.00  0.00      WT1  H
+ATOM   9587  H2  TIP3W5628       2.616  11.206  13.813  1.00  0.00      WT1  H
+ATOM   9588  OH2 TIP3W5631      19.921  16.757 -20.633  1.00  0.00      WT1  O
+ATOM   9589  H1  TIP3W5631      20.061  15.889 -20.399  1.00  0.00      WT1  H
+ATOM   9590  H2  TIP3W5631      20.608  17.173 -20.108  1.00  0.00      WT1  H
+ATOM   9591  OH2 TIP3W5633      17.252  12.968 -13.362  1.00  0.00      WT1  O
+ATOM   9592  H1  TIP3W5633      17.171  13.941 -13.223  1.00  0.00      WT1  H
+ATOM   9593  H2  TIP3W5633      16.769  12.754 -14.240  1.00  0.00      WT1  H
+ATOM   9594  OH2 TIP3W5634       8.119  24.662   0.902  1.00  0.00      WT1  O
+ATOM   9595  H1  TIP3W5634       8.526  25.383   0.417  1.00  0.00      WT1  H
+ATOM   9596  H2  TIP3W5634       8.781  23.945   0.955  1.00  0.00      WT1  H
+ATOM   9597  OH2 TIP3W5635      20.339  28.254  -2.355  1.00  0.00      WT1  O
+ATOM   9598  H1  TIP3W5635      19.744  27.821  -1.696  1.00  0.00      WT1  H
+ATOM   9599  H2  TIP3W5635      21.153  27.819  -2.132  1.00  0.00      WT1  H
+ATOM   9600  OH2 TIP3W5636       2.900  23.430  -1.467  1.00  0.00      WT1  O
+ATOM   9601  H1  TIP3W5636       3.052  22.667  -0.824  1.00  0.00      WT1  H
+ATOM   9602  H2  TIP3W5636       3.723  23.542  -1.811  1.00  0.00      WT1  H
+ATOM   9603  OH2 TIP3W5638      18.121  11.598   6.058  1.00  0.00      WT1  O
+ATOM   9604  H1  TIP3W5638      18.938  11.174   5.735  1.00  0.00      WT1  H
+ATOM   9605  H2  TIP3W5638      18.283  11.491   6.986  1.00  0.00      WT1  H
+ATOM   9606  OH2 TIP3W5639      11.206  15.734  11.775  1.00  0.00      WT1  O
+ATOM   9607  H1  TIP3W5639      11.510  16.654  11.692  1.00  0.00      WT1  H
+ATOM   9608  H2  TIP3W5639      11.201  15.403  10.837  1.00  0.00      WT1  H
+ATOM   9609  OH2 TIP3W5641      12.496  13.992  18.717  1.00  0.00      WT1  O
+ATOM   9610  H1  TIP3W5641      12.153  13.634  19.530  1.00  0.00      WT1  H
+ATOM   9611  H2  TIP3W5641      13.289  14.487  18.970  1.00  0.00      WT1  H
+ATOM   9612  OH2 TIP3W5643      10.996  12.718  16.504  1.00  0.00      WT1  O
+ATOM   9613  H1  TIP3W5643      11.284  13.234  15.743  1.00  0.00      WT1  H
+ATOM   9614  H2  TIP3W5643      11.546  13.041  17.253  1.00  0.00      WT1  H
+ATOM   9615  OH2 TIP3W5647      10.314  26.143 -11.641  1.00  0.00      WT1  O
+ATOM   9616  H1  TIP3W5647       9.534  25.860 -12.123  1.00  0.00      WT1  H
+ATOM   9617  H2  TIP3W5647      10.085  26.998 -11.192  1.00  0.00      WT1  H
+ATOM   9618  OH2 TIP3W5653      17.756  20.460 -16.293  1.00  0.00      WT1  O
+ATOM   9619  H1  TIP3W5653      17.082  21.019 -15.951  1.00  0.00      WT1  H
+ATOM   9620  H2  TIP3W5653      17.332  19.557 -16.261  1.00  0.00      WT1  H
+ATOM   9621  OH2 TIP3W5655      18.031  20.642  -9.368  1.00  0.00      WT1  O
+ATOM   9622  H1  TIP3W5655      18.174  21.584  -9.147  1.00  0.00      WT1  H
+ATOM   9623  H2  TIP3W5655      17.726  20.330  -8.463  1.00  0.00      WT1  H
+ATOM   9624  OH2 TIP3W5656       3.946  25.260 -12.427  1.00  0.00      WT1  O
+ATOM   9625  H1  TIP3W5656       4.755  25.607 -11.950  1.00  0.00      WT1  H
+ATOM   9626  H2  TIP3W5656       3.310  25.052 -11.678  1.00  0.00      WT1  H
+ATOM   9627  OH2 TIP3W5659      19.056  22.120  10.305  1.00  0.00      WT1  O
+ATOM   9628  H1  TIP3W5659      19.511  22.883  10.077  1.00  0.00      WT1  H
+ATOM   9629  H2  TIP3W5659      19.693  21.360  10.268  1.00  0.00      WT1  H
+ATOM   9630  OH2 TIP3W5660      14.906  26.192   8.677  1.00  0.00      WT1  O
+ATOM   9631  H1  TIP3W5660      14.531  25.290   8.782  1.00  0.00      WT1  H
+ATOM   9632  H2  TIP3W5660      15.527  26.213   9.455  1.00  0.00      WT1  H
+ATOM   9633  OH2 TIP3W5661      19.998  13.953   5.463  1.00  0.00      WT1  O
+ATOM   9634  H1  TIP3W5661      19.642  14.817   5.224  1.00  0.00      WT1  H
+ATOM   9635  H2  TIP3W5661      19.187  13.440   5.616  1.00  0.00      WT1  H
+ATOM   9636  OH2 TIP3W5662      15.735  20.072  13.561  1.00  0.00      WT1  O
+ATOM   9637  H1  TIP3W5662      16.627  20.143  13.134  1.00  0.00      WT1  H
+ATOM   9638  H2  TIP3W5662      15.242  19.713  12.780  1.00  0.00      WT1  H
+ATOM   9639  OH2 TIP3W5663      15.618  26.447  14.447  1.00  0.00      WT1  O
+ATOM   9640  H1  TIP3W5663      14.941  27.110  14.190  1.00  0.00      WT1  H
+ATOM   9641  H2  TIP3W5663      16.500  26.739  14.169  1.00  0.00      WT1  H
+ATOM   9642  OH2 TIP3W5665      20.671  22.250  18.614  1.00  0.00      WT1  O
+ATOM   9643  H1  TIP3W5665      20.560  22.615  19.481  1.00  0.00      WT1  H
+ATOM   9644  H2  TIP3W5665      19.780  21.957  18.330  1.00  0.00      WT1  H
+ATOM   9645  OH2 TIP3W5667      13.890  15.093   4.609  1.00  0.00      WT1  O
+ATOM   9646  H1  TIP3W5667      13.611  15.294   5.506  1.00  0.00      WT1  H
+ATOM   9647  H2  TIP3W5667      13.368  14.305   4.335  1.00  0.00      WT1  H
+ATOM   9648  OH2 TIP3W5669      15.925 -30.361 -17.646  1.00  0.00      WT1  O
+ATOM   9649  H1  TIP3W5669      15.303 -29.826 -18.126  1.00  0.00      WT1  H
+ATOM   9650  H2  TIP3W5669      15.413 -30.639 -16.930  1.00  0.00      WT1  H
+ATOM   9651  OH2 TIP3W5673       9.452  30.152 -15.631  1.00  0.00      WT1  O
+ATOM   9652  H1  TIP3W5673       9.793  29.728 -14.791  1.00  0.00      WT1  H
+ATOM   9653  H2  TIP3W5673       8.734  29.660 -16.001  1.00  0.00      WT1  H
+ATOM   9654  OH2 TIP3W5674      -1.570  28.600 -12.472  1.00  0.00      WT1  O
+ATOM   9655  H1  TIP3W5674      -2.103  29.346 -12.137  1.00  0.00      WT1  H
+ATOM   9656  H2  TIP3W5674      -1.508  28.060 -11.701  1.00  0.00      WT1  H
+ATOM   9657  OH2 TIP3W5675      20.572  15.607  -4.381  1.00  0.00      WT1  O
+ATOM   9658  H1  TIP3W5675      19.975  16.217  -3.895  1.00  0.00      WT1  H
+ATOM   9659  H2  TIP3W5675      20.655  15.960  -5.267  1.00  0.00      WT1  H
+ATOM   9660  OH2 TIP3W5676      14.452 -28.170 -12.824  1.00  0.00      WT1  O
+ATOM   9661  H1  TIP3W5676      15.341 -27.869 -13.134  1.00  0.00      WT1  H
+ATOM   9662  H2  TIP3W5676      13.980 -27.357 -12.968  1.00  0.00      WT1  H
+ATOM   9663  OH2 TIP3W5678      21.699 -29.974  -4.462  1.00  0.00      WT1  O
+ATOM   9664  H1  TIP3W5678      22.273 -30.505  -3.778  1.00  0.00      WT1  H
+ATOM   9665  H2  TIP3W5678      22.299 -29.253  -4.710  1.00  0.00      WT1  H
+ATOM   9666  OH2 TIP3W5679      19.730 -21.933  -5.629  1.00  0.00      WT1  O
+ATOM   9667  H1  TIP3W5679      18.920 -21.921  -5.144  1.00  0.00      WT1  H
+ATOM   9668  H2  TIP3W5679      19.768 -21.049  -6.127  1.00  0.00      WT1  H
+ATOM   9669  OH2 TIP3W5680       8.270  25.795   3.514  1.00  0.00      WT1  O
+ATOM   9670  H1  TIP3W5680       7.836  25.659   2.650  1.00  0.00      WT1  H
+ATOM   9671  H2  TIP3W5680       8.193  24.947   4.048  1.00  0.00      WT1  H
+ATOM   9672  OH2 TIP3W5681      12.883  15.893   9.049  1.00  0.00      WT1  O
+ATOM   9673  H1  TIP3W5681      12.123  15.260   8.900  1.00  0.00      WT1  H
+ATOM   9674  H2  TIP3W5681      13.536  15.541   8.404  1.00  0.00      WT1  H
+ATOM   9675  OH2 TIP3W5682      22.416  16.490   9.576  1.00  0.00      WT1  O
+ATOM   9676  H1  TIP3W5682      21.640  16.440   9.094  1.00  0.00      WT1  H
+ATOM   9677  H2  TIP3W5682      22.119  16.950  10.369  1.00  0.00      WT1  H
+ATOM   9678  OH2 TIP3W5684      13.965  16.482  13.652  1.00  0.00      WT1  O
+ATOM   9679  H1  TIP3W5684      14.842  16.484  13.183  1.00  0.00      WT1  H
+ATOM   9680  H2  TIP3W5684      14.099  15.711  14.241  1.00  0.00      WT1  H
+ATOM   9681  OH2 TIP3W5685       8.460  29.866  17.757  1.00  0.00      WT1  O
+ATOM   9682  H1  TIP3W5685       9.233  30.480  17.730  1.00  0.00      WT1  H
+ATOM   9683  H2  TIP3W5685       8.244  29.783  18.743  1.00  0.00      WT1  H
+ATOM   9684  OH2 TIP3W5686      18.870  30.816  15.372  1.00  0.00      WT1  O
+ATOM   9685  H1  TIP3W5686      18.743  29.905  15.653  1.00  0.00      WT1  H
+ATOM   9686  H2  TIP3W5686      19.875  30.919  15.332  1.00  0.00      WT1  H
+ATOM   9687  OH2 TIP3W5687      14.556  30.481 -17.931  1.00  0.00      WT1  O
+ATOM   9688  H1  TIP3W5687      14.760  30.733 -17.025  1.00  0.00      WT1  H
+ATOM   9689  H2  TIP3W5687      14.748  29.571 -17.999  1.00  0.00      WT1  H
+ATOM   9690  OH2 TIP3W5690       6.704 -27.982 -10.802  1.00  0.00      WT1  O
+ATOM   9691  H1  TIP3W5690       7.256 -28.310 -11.496  1.00  0.00      WT1  H
+ATOM   9692  H2  TIP3W5690       5.813 -28.394 -11.035  1.00  0.00      WT1  H
+ATOM   9693  OH2 TIP3W5693       6.900  26.834  -7.294  1.00  0.00      WT1  O
+ATOM   9694  H1  TIP3W5693       6.180  26.589  -6.729  1.00  0.00      WT1  H
+ATOM   9695  H2  TIP3W5693       6.990  25.997  -7.796  1.00  0.00      WT1  H
+ATOM   9696  OH2 TIP3W5694       3.192  28.829  -2.856  1.00  0.00      WT1  O
+ATOM   9697  H1  TIP3W5694       4.062  29.020  -3.313  1.00  0.00      WT1  H
+ATOM   9698  H2  TIP3W5694       2.876  29.740  -2.637  1.00  0.00      WT1  H
+ATOM   9699  OH2 TIP3W5695      14.701  23.501  -7.709  1.00  0.00      WT1  O
+ATOM   9700  H1  TIP3W5695      15.529  23.723  -7.224  1.00  0.00      WT1  H
+ATOM   9701  H2  TIP3W5695      14.416  22.684  -7.253  1.00  0.00      WT1  H
+ATOM   9702  OH2 TIP3W5696      19.030  26.994   2.343  1.00  0.00      WT1  O
+ATOM   9703  H1  TIP3W5696      19.875  27.446   2.708  1.00  0.00      WT1  H
+ATOM   9704  H2  TIP3W5696      19.188  26.078   2.719  1.00  0.00      WT1  H
+ATOM   9705  OH2 TIP3W5697      21.589 -10.492  -7.010  1.00  0.00      WT1  O
+ATOM   9706  H1  TIP3W5697      22.396 -11.150  -7.107  1.00  0.00      WT1  H
+ATOM   9707  H2  TIP3W5697      22.040  -9.567  -7.012  1.00  0.00      WT1  H
+ATOM   9708  OH2 TIP3W5698       9.985  30.272  10.068  1.00  0.00      WT1  O
+ATOM   9709  H1  TIP3W5698       9.750  29.791   9.282  1.00  0.00      WT1  H
+ATOM   9710  H2  TIP3W5698       9.955  31.237   9.940  1.00  0.00      WT1  H
+ATOM   9711  OH2 TIP3W5700      21.366  19.948  -0.120  1.00  0.00      WT1  O
+ATOM   9712  H1  TIP3W5700      21.059  19.004   0.060  1.00  0.00      WT1  H
+ATOM   9713  H2  TIP3W5700      21.317  20.350   0.804  1.00  0.00      WT1  H
+ATOM   9714  OH2 TIP3W5704      22.060 -28.079   2.103  1.00  0.00      WT1  O
+ATOM   9715  H1  TIP3W5704      22.501 -28.171   1.256  1.00  0.00      WT1  H
+ATOM   9716  H2  TIP3W5704      22.080 -29.005   2.494  1.00  0.00      WT1  H
+ATOM   9717  OH2 TIP3W5705      13.078  30.346  14.738  1.00  0.00      WT1  O
+ATOM   9718  H1  TIP3W5705      12.910  30.992  15.428  1.00  0.00      WT1  H
+ATOM   9719  H2  TIP3W5705      13.209  29.521  15.203  1.00  0.00      WT1  H
+ATOM   9720  OH2 TIP3W5707      18.517  23.627  15.463  1.00  0.00      WT1  O
+ATOM   9721  H1  TIP3W5707      18.798  23.978  14.555  1.00  0.00      WT1  H
+ATOM   9722  H2  TIP3W5707      17.510  23.442  15.397  1.00  0.00      WT1  H
+ATOM   9723  OH2 TIP3W5710      12.846 -30.427 -12.871  1.00  0.00      WT1  O
+ATOM   9724  H1  TIP3W5710      13.625 -29.856 -12.736  1.00  0.00      WT1  H
+ATOM   9725  H2  TIP3W5710      12.921 -31.059 -12.097  1.00  0.00      WT1  H
+ATOM   9726  OH2 TIP3W5713      16.835 -31.220  -6.755  1.00  0.00      WT1  O
+ATOM   9727  H1  TIP3W5713      16.555 -30.911  -7.678  1.00  0.00      WT1  H
+ATOM   9728  H2  TIP3W5713      16.514 -30.479  -6.238  1.00  0.00      WT1  H
+ATOM   9729  OH2 TIP3W5714      19.125 -30.316  -8.649  1.00  0.00      WT1  O
+ATOM   9730  H1  TIP3W5714      19.642 -29.608  -9.098  1.00  0.00      WT1  H
+ATOM   9731  H2  TIP3W5714      18.736 -29.808  -7.925  1.00  0.00      WT1  H
+ATOM   9732  OH2 TIP3W5716      -6.896  23.702  -9.425  1.00  0.00      WT1  O
+ATOM   9733  H1  TIP3W5716      -7.778  23.752  -9.935  1.00  0.00      WT1  H
+ATOM   9734  H2  TIP3W5716      -7.197  23.923  -8.523  1.00  0.00      WT1  H
+ATOM   9735  OH2 TIP3W5717      -1.182  18.758 -11.021  1.00  0.00      WT1  O
+ATOM   9736  H1  TIP3W5717      -0.443  19.214 -11.481  1.00  0.00      WT1  H
+ATOM   9737  H2  TIP3W5717      -1.033  18.998 -10.080  1.00  0.00      WT1  H
+ATOM   9738  OH2 TIP3W5718      20.472  14.589   2.111  1.00  0.00      WT1  O
+ATOM   9739  H1  TIP3W5718      19.976  14.025   1.528  1.00  0.00      WT1  H
+ATOM   9740  H2  TIP3W5718      20.038  14.428   2.975  1.00  0.00      WT1  H
+ATOM   9741  OH2 TIP3W5719      14.211 -30.112   3.268  1.00  0.00      WT1  O
+ATOM   9742  H1  TIP3W5719      14.158 -30.691   3.975  1.00  0.00      WT1  H
+ATOM   9743  H2  TIP3W5719      14.880 -30.509   2.661  1.00  0.00      WT1  H
+ATOM   9744  OH2 TIP3W5720      14.753 -26.165  -2.986  1.00  0.00      WT1  O
+ATOM   9745  H1  TIP3W5720      14.719 -25.262  -3.430  1.00  0.00      WT1  H
+ATOM   9746  H2  TIP3W5720      15.333 -25.973  -2.241  1.00  0.00      WT1  H
+ATOM   9747  OH2 TIP3W5721       4.634  27.750  10.822  1.00  0.00      WT1  O
+ATOM   9748  H1  TIP3W5721       3.956  28.391  10.714  1.00  0.00      WT1  H
+ATOM   9749  H2  TIP3W5721       4.278  26.923  10.420  1.00  0.00      WT1  H
+ATOM   9750  OH2 TIP3W5723       4.333 -28.164   0.030  1.00  0.00      WT1  O
+ATOM   9751  H1  TIP3W5723       4.960 -27.807   0.711  1.00  0.00      WT1  H
+ATOM   9752  H2  TIP3W5723       4.906 -28.328  -0.768  1.00  0.00      WT1  H
+ATOM   9753  OH2 TIP3W5724      11.014  31.341  17.458  1.00  0.00      WT1  O
+ATOM   9754  H1  TIP3W5724      11.597  31.820  16.815  1.00  0.00      WT1  H
+ATOM   9755  H2  TIP3W5724      11.139  31.850  18.278  1.00  0.00      WT1  H
+ATOM   9756  OH2 TIP3W5725      16.024  29.898  16.764  1.00  0.00      WT1  O
+ATOM   9757  H1  TIP3W5725      15.720  30.186  15.918  1.00  0.00      WT1  H
+ATOM   9758  H2  TIP3W5725      16.564  29.121  16.654  1.00  0.00      WT1  H
+ATOM   9759  OH2 TIP3W5730      -7.520  20.256 -17.471  1.00  0.00      WT1  O
+ATOM   9760  H1  TIP3W5730      -7.989  20.795 -18.090  1.00  0.00      WT1  H
+ATOM   9761  H2  TIP3W5730      -8.195  20.146 -16.781  1.00  0.00      WT1  H
+ATOM   9762  OH2 TIP3W5734      18.958 -26.379 -13.279  1.00  0.00      WT1  O
+ATOM   9763  H1  TIP3W5734      18.898 -25.863 -12.486  1.00  0.00      WT1  H
+ATOM   9764  H2  TIP3W5734      19.871 -26.293 -13.488  1.00  0.00      WT1  H
+ATOM   9765  OH2 TIP3W5736      16.183 -28.105  -7.953  1.00  0.00      WT1  O
+ATOM   9766  H1  TIP3W5736      17.054 -27.888  -7.617  1.00  0.00      WT1  H
+ATOM   9767  H2  TIP3W5736      15.839 -27.294  -8.356  1.00  0.00      WT1  H
+ATOM   9768  OH2 TIP3W5740       7.735  29.919  -5.005  1.00  0.00      WT1  O
+ATOM   9769  H1  TIP3W5740       6.976  30.376  -4.676  1.00  0.00      WT1  H
+ATOM   9770  H2  TIP3W5740       8.405  30.275  -4.386  1.00  0.00      WT1  H
+ATOM   9771  OH2 TIP3W5741      15.131 -18.707   2.783  1.00  0.00      WT1  O
+ATOM   9772  H1  TIP3W5741      16.036 -18.894   3.042  1.00  0.00      WT1  H
+ATOM   9773  H2  TIP3W5741      15.274 -18.712   1.821  1.00  0.00      WT1  H
+ATOM   9774  OH2 TIP3W5743      15.864  27.801  -2.285  1.00  0.00      WT1  O
+ATOM   9775  H1  TIP3W5743      16.569  28.109  -1.714  1.00  0.00      WT1  H
+ATOM   9776  H2  TIP3W5743      16.325  27.865  -3.178  1.00  0.00      WT1  H
+ATOM   9777  OH2 TIP3W5745      17.976  28.906   9.166  1.00  0.00      WT1  O
+ATOM   9778  H1  TIP3W5745      18.551  29.277   9.839  1.00  0.00      WT1  H
+ATOM   9779  H2  TIP3W5745      18.307  29.432   8.420  1.00  0.00      WT1  H
+ATOM   9780  OH2 TIP3W5747      13.656  25.684  22.260  1.00  0.00      WT1  O
+ATOM   9781  H1  TIP3W5747      13.323  26.485  21.886  1.00  0.00      WT1  H
+ATOM   9782  H2  TIP3W5747      14.614  25.697  22.140  1.00  0.00      WT1  H
+ATOM   9783  OH2 TIP3W5748      -1.343  26.567  10.487  1.00  0.00      WT1  O
+ATOM   9784  H1  TIP3W5748      -0.892  27.416  10.326  1.00  0.00      WT1  H
+ATOM   9785  H2  TIP3W5748      -1.435  26.241   9.567  1.00  0.00      WT1  H
+ATOM   9786  OH2 TIP3W5755      20.423 -15.143 -22.886  1.00  0.00      WT1  O
+ATOM   9787  H1  TIP3W5755      19.628 -14.627 -22.780  1.00  0.00      WT1  H
+ATOM   9788  H2  TIP3W5755      20.181 -15.969 -22.418  1.00  0.00      WT1  H
+ATOM   9789  OH2 TIP3W5756      16.134 -31.492 -13.236  1.00  0.00      WT1  O
+ATOM   9790  H1  TIP3W5756      15.957 -31.152 -14.133  1.00  0.00      WT1  H
+ATOM   9791  H2  TIP3W5756      16.455 -30.742 -12.747  1.00  0.00      WT1  H
+ATOM   9792  OH2 TIP3W5758      19.914 -31.870 -17.107  1.00  0.00      WT1  O
+ATOM   9793  H1  TIP3W5758      19.657 -32.030 -16.172  1.00  0.00      WT1  H
+ATOM   9794  H2  TIP3W5758      20.895 -32.070 -17.193  1.00  0.00      WT1  H
+ATOM   9795  OH2 TIP3W5759      18.364  23.979 -14.643  1.00  0.00      WT1  O
+ATOM   9796  H1  TIP3W5759      18.100  24.918 -14.586  1.00  0.00      WT1  H
+ATOM   9797  H2  TIP3W5759      17.477  23.585 -14.784  1.00  0.00      WT1  H
+ATOM   9798  OH2 TIP3W5760      15.878 -30.896   1.045  1.00  0.00      WT1  O
+ATOM   9799  H1  TIP3W5760      16.110 -31.632   1.613  1.00  0.00      WT1  H
+ATOM   9800  H2  TIP3W5760      16.314 -31.172   0.194  1.00  0.00      WT1  H
+ATOM   9801  OH2 TIP3W5761      21.075  29.303  -4.920  1.00  0.00      WT1  O
+ATOM   9802  H1  TIP3W5761      20.731  29.062  -4.008  1.00  0.00      WT1  H
+ATOM   9803  H2  TIP3W5761      21.612  28.575  -5.149  1.00  0.00      WT1  H
+ATOM   9804  OH2 TIP3W5762      17.938 -27.245  -4.297  1.00  0.00      WT1  O
+ATOM   9805  H1  TIP3W5762      17.841 -27.078  -3.328  1.00  0.00      WT1  H
+ATOM   9806  H2  TIP3W5762      17.134 -27.833  -4.504  1.00  0.00      WT1  H
+ATOM   9807  OH2 TIP3W5765      15.304 -30.566  13.921  1.00  0.00      WT1  O
+ATOM   9808  H1  TIP3W5765      16.094 -30.887  14.439  1.00  0.00      WT1  H
+ATOM   9809  H2  TIP3W5765      14.643 -30.471  14.625  1.00  0.00      WT1  H
+ATOM   9810  OH2 TIP3W5767      13.873 -28.754  -2.450  1.00  0.00      WT1  O
+ATOM   9811  H1  TIP3W5767      13.355 -28.722  -1.652  1.00  0.00      WT1  H
+ATOM   9812  H2  TIP3W5767      14.168 -27.809  -2.573  1.00  0.00      WT1  H
+ATOM   9813  OH2 TIP3W5768      12.145 -17.184  -2.855  1.00  0.00      WT1  O
+ATOM   9814  H1  TIP3W5768      11.405 -17.492  -3.403  1.00  0.00      WT1  H
+ATOM   9815  H2  TIP3W5768      11.731 -17.282  -1.947  1.00  0.00      WT1  H
+ATOM   9816  OH2 TIP3W5770      13.632  30.769  11.972  1.00  0.00      WT1  O
+ATOM   9817  H1  TIP3W5770      13.527  30.875  12.939  1.00  0.00      WT1  H
+ATOM   9818  H2  TIP3W5770      13.835  31.687  11.736  1.00  0.00      WT1  H
+ATOM   9819  OH2 TIP3W5777      17.339 -22.544 -23.060  1.00  0.00      WT1  O
+ATOM   9820  H1  TIP3W5777      17.348 -21.597 -23.026  1.00  0.00      WT1  H
+ATOM   9821  H2  TIP3W5777      16.389 -22.823 -22.991  1.00  0.00      WT1  H
+ATOM   9822  OH2 TIP3W5780      20.392 -24.752  -2.911  1.00  0.00      WT1  O
+ATOM   9823  H1  TIP3W5780      20.859 -24.619  -3.700  1.00  0.00      WT1  H
+ATOM   9824  H2  TIP3W5780      19.834 -23.980  -2.714  1.00  0.00      WT1  H
+ATOM   9825  OH2 TIP3W5783      19.116 -28.997  13.952  1.00  0.00      WT1  O
+ATOM   9826  H1  TIP3W5783      19.616 -29.835  13.589  1.00  0.00      WT1  H
+ATOM   9827  H2  TIP3W5783      19.550 -28.267  13.514  1.00  0.00      WT1  H
+ATOM   9828  OH2 TIP3W5784      17.133 -17.383   5.387  1.00  0.00      WT1  O
+ATOM   9829  H1  TIP3W5784      16.134 -17.418   5.401  1.00  0.00      WT1  H
+ATOM   9830  H2  TIP3W5784      17.346 -16.998   4.487  1.00  0.00      WT1  H
+ATOM   9831  OH2 TIP3W5785       5.825 -27.016  15.371  1.00  0.00      WT1  O
+ATOM   9832  H1  TIP3W5785       6.052 -26.426  16.090  1.00  0.00      WT1  H
+ATOM   9833  H2  TIP3W5785       6.303 -27.776  15.544  1.00  0.00      WT1  H
+ATOM   9834  OH2 TIP3W5786      21.657 -24.290   7.581  1.00  0.00      WT1  O
+ATOM   9835  H1  TIP3W5786      21.894 -24.436   8.518  1.00  0.00      WT1  H
+ATOM   9836  H2  TIP3W5786      20.788 -24.667   7.483  1.00  0.00      WT1  H
+ATOM   9837  OH2 TIP3W5787      12.292 -28.746  19.153  1.00  0.00      WT1  O
+ATOM   9838  H1  TIP3W5787      11.946 -28.326  19.942  1.00  0.00      WT1  H
+ATOM   9839  H2  TIP3W5787      13.215 -28.529  19.198  1.00  0.00      WT1  H
+ATOM   9840  OH2 TIP3W5788      18.425 -25.769  10.568  1.00  0.00      WT1  O
+ATOM   9841  H1  TIP3W5788      17.948 -26.391   9.976  1.00  0.00      WT1  H
+ATOM   9842  H2  TIP3W5788      17.737 -25.455  11.131  1.00  0.00      WT1  H
+ATOM   9843  OH2 TIP3W5791      15.298 -22.590   9.451  1.00  0.00      WT1  O
+ATOM   9844  H1  TIP3W5791      14.897 -22.171   8.676  1.00  0.00      WT1  H
+ATOM   9845  H2  TIP3W5791      15.407 -21.833  10.025  1.00  0.00      WT1  H
+ATOM   9846  OH2 TIP3W5795       7.848 -21.702  -9.926  1.00  0.00      WT1  O
+ATOM   9847  H1  TIP3W5795       7.031 -22.214 -10.017  1.00  0.00      WT1  H
+ATOM   9848  H2  TIP3W5795       7.950 -21.654  -8.961  1.00  0.00      WT1  H
+ATOM   9849  OH2 TIP3W5797      18.925  -9.885 -18.842  1.00  0.00      WT1  O
+ATOM   9850  H1  TIP3W5797      18.626  -8.992 -19.066  1.00  0.00      WT1  H
+ATOM   9851  H2  TIP3W5797      19.848  -9.919 -19.180  1.00  0.00      WT1  H
+ATOM   9852  OH2 TIP3W5799      18.062 -19.238  -1.068  1.00  0.00      WT1  O
+ATOM   9853  H1  TIP3W5799      18.252 -18.296  -1.109  1.00  0.00      WT1  H
+ATOM   9854  H2  TIP3W5799      18.924 -19.694  -0.938  1.00  0.00      WT1  H
+ATOM   9855  OH2 TIP3W5803       8.781 -29.911   5.510  1.00  0.00      WT1  O
+ATOM   9856  H1  TIP3W5803       9.306 -29.126   5.851  1.00  0.00      WT1  H
+ATOM   9857  H2  TIP3W5803       8.792 -30.489   6.265  1.00  0.00      WT1  H
+ATOM   9858  OH2 TIP3W5804      -0.312 -29.407   4.811  1.00  0.00      WT1  O
+ATOM   9859  H1  TIP3W5804      -0.687 -29.340   5.706  1.00  0.00      WT1  H
+ATOM   9860  H2  TIP3W5804      -0.237 -30.373   4.630  1.00  0.00      WT1  H
+ATOM   9861  OH2 TIP3W5805      18.245 -26.568   3.667  1.00  0.00      WT1  O
+ATOM   9862  H1  TIP3W5805      17.984 -26.557   4.570  1.00  0.00      WT1  H
+ATOM   9863  H2  TIP3W5805      19.130 -26.199   3.731  1.00  0.00      WT1  H
+ATOM   9864  OH2 TIP3W5806      16.431 -26.473   8.640  1.00  0.00      WT1  O
+ATOM   9865  H1  TIP3W5806      16.857 -27.078   8.045  1.00  0.00      WT1  H
+ATOM   9866  H2  TIP3W5806      16.103 -25.765   7.998  1.00  0.00      WT1  H
+ATOM   9867  OH2 TIP3W5807      15.019 -21.201  13.400  1.00  0.00      WT1  O
+ATOM   9868  H1  TIP3W5807      15.519 -20.403  13.683  1.00  0.00      WT1  H
+ATOM   9869  H2  TIP3W5807      14.169 -20.784  13.064  1.00  0.00      WT1  H
+ATOM   9870  OH2 TIP3W5808      18.296 -15.637  14.728  1.00  0.00      WT1  O
+ATOM   9871  H1  TIP3W5808      17.928 -15.337  13.938  1.00  0.00      WT1  H
+ATOM   9872  H2  TIP3W5808      19.254 -15.681  14.545  1.00  0.00      WT1  H
+ATOM   9873  OH2 TIP3W5812      15.280 -17.611  20.445  1.00  0.00      WT1  O
+ATOM   9874  H1  TIP3W5812      14.690 -16.773  20.564  1.00  0.00      WT1  H
+ATOM   9875  H2  TIP3W5812      16.109 -17.106  20.208  1.00  0.00      WT1  H
+ATOM   9876  OH2 TIP3W5818      12.365  -3.161 -21.410  1.00  0.00      WT1  O
+ATOM   9877  H1  TIP3W5818      12.906  -2.510 -21.797  1.00  0.00      WT1  H
+ATOM   9878  H2  TIP3W5818      11.478  -2.839 -21.696  1.00  0.00      WT1  H
+ATOM   9879  OH2 TIP3W5820      12.974 -21.554 -12.149  1.00  0.00      WT1  O
+ATOM   9880  H1  TIP3W5820      13.360 -22.101 -11.438  1.00  0.00      WT1  H
+ATOM   9881  H2  TIP3W5820      12.526 -22.272 -12.720  1.00  0.00      WT1  H
+ATOM   9882  OH2 TIP3W5821       9.988 -18.042  -8.704  1.00  0.00      WT1  O
+ATOM   9883  H1  TIP3W5821       9.387 -18.771  -8.791  1.00  0.00      WT1  H
+ATOM   9884  H2  TIP3W5821       9.517 -17.328  -9.083  1.00  0.00      WT1  H
+ATOM   9885  OH2 TIP3W5823      19.692 -11.148  -9.196  1.00  0.00      WT1  O
+ATOM   9886  H1  TIP3W5823      20.152 -10.915  -8.440  1.00  0.00      WT1  H
+ATOM   9887  H2  TIP3W5823      19.329 -10.310  -9.491  1.00  0.00      WT1  H
+ATOM   9888  OH2 TIP3W5824       9.793 -30.929   3.336  1.00  0.00      WT1  O
+ATOM   9889  H1  TIP3W5824       9.441 -31.849   3.262  1.00  0.00      WT1  H
+ATOM   9890  H2  TIP3W5824       9.640 -30.608   4.216  1.00  0.00      WT1  H
+ATOM   9891  OH2 TIP3W5825       5.929  31.712  -3.179  1.00  0.00      WT1  O
+ATOM   9892  H1  TIP3W5825       6.065  31.297  -2.311  1.00  0.00      WT1  H
+ATOM   9893  H2  TIP3W5825       6.837  31.914  -3.429  1.00  0.00      WT1  H
+ATOM   9894  OH2 TIP3W5826      19.823 -21.305   2.723  1.00  0.00      WT1  O
+ATOM   9895  H1  TIP3W5826      20.350 -22.070   2.464  1.00  0.00      WT1  H
+ATOM   9896  H2  TIP3W5826      20.282 -20.481   2.323  1.00  0.00      WT1  H
+ATOM   9897  OH2 TIP3W5829      12.635  -5.671  20.426  1.00  0.00      WT1  O
+ATOM   9898  H1  TIP3W5829      11.995  -5.787  21.150  1.00  0.00      WT1  H
+ATOM   9899  H2  TIP3W5829      13.185  -6.466  20.530  1.00  0.00      WT1  H
+ATOM   9900  OH2 TIP3W5832      20.399  -6.950   4.061  1.00  0.00      WT1  O
+ATOM   9901  H1  TIP3W5832      20.757  -7.278   4.935  1.00  0.00      WT1  H
+ATOM   9902  H2  TIP3W5832      19.424  -6.967   4.266  1.00  0.00      WT1  H
+ATOM   9903  OH2 TIP3W5834      11.757 -18.012   7.928  1.00  0.00      WT1  O
+ATOM   9904  H1  TIP3W5834      12.267 -17.562   8.639  1.00  0.00      WT1  H
+ATOM   9905  H2  TIP3W5834      10.975 -18.271   8.404  1.00  0.00      WT1  H
+ATOM   9906  OH2 TIP3W5835       4.024 -14.578  21.899  1.00  0.00      WT1  O
+ATOM   9907  H1  TIP3W5835       4.707 -15.243  21.639  1.00  0.00      WT1  H
+ATOM   9908  H2  TIP3W5835       3.384 -15.056  22.416  1.00  0.00      WT1  H
+ATOM   9909  OH2 TIP3W5839      10.442 -15.700 -18.228  1.00  0.00      WT1  O
+ATOM   9910  H1  TIP3W5839       9.902 -15.407 -17.502  1.00  0.00      WT1  H
+ATOM   9911  H2  TIP3W5839      10.950 -16.379 -17.745  1.00  0.00      WT1  H
+ATOM   9912  OH2 TIP3W5840      13.336  -3.817 -18.493  1.00  0.00      WT1  O
+ATOM   9913  H1  TIP3W5840      12.588  -3.877 -19.108  1.00  0.00      WT1  H
+ATOM   9914  H2  TIP3W5840      13.940  -3.091 -18.848  1.00  0.00      WT1  H
+ATOM   9915  OH2 TIP3W5841      17.197 -29.196 -11.487  1.00  0.00      WT1  O
+ATOM   9916  H1  TIP3W5841      18.009 -28.768 -11.636  1.00  0.00      WT1  H
+ATOM   9917  H2  TIP3W5841      17.291 -29.408 -10.570  1.00  0.00      WT1  H
+ATOM   9918  OH2 TIP3W5842       8.766 -13.816   4.955  1.00  0.00      WT1  O
+ATOM   9919  H1  TIP3W5842       9.065 -14.630   5.357  1.00  0.00      WT1  H
+ATOM   9920  H2  TIP3W5842       8.648 -13.155   5.625  1.00  0.00      WT1  H
+ATOM   9921  OH2 TIP3W5844      17.112 -21.852  -4.173  1.00  0.00      WT1  O
+ATOM   9922  H1  TIP3W5844      16.710 -21.288  -4.813  1.00  0.00      WT1  H
+ATOM   9923  H2  TIP3W5844      16.367 -22.409  -3.862  1.00  0.00      WT1  H
+ATOM   9924  OH2 TIP3W5845      10.360  -7.921   1.940  1.00  0.00      WT1  O
+ATOM   9925  H1  TIP3W5845      10.117  -7.336   2.708  1.00  0.00      WT1  H
+ATOM   9926  H2  TIP3W5845      11.327  -7.802   1.853  1.00  0.00      WT1  H
+ATOM   9927  OH2 TIP3W5846      17.650 -13.185  -5.999  1.00  0.00      WT1  O
+ATOM   9928  H1  TIP3W5846      18.393 -12.574  -5.735  1.00  0.00      WT1  H
+ATOM   9929  H2  TIP3W5846      16.920 -12.824  -5.522  1.00  0.00      WT1  H
+ATOM   9930  OH2 TIP3W5847      19.258   1.051   2.392  1.00  0.00      WT1  O
+ATOM   9931  H1  TIP3W5847      18.716   1.715   2.863  1.00  0.00      WT1  H
+ATOM   9932  H2  TIP3W5847      20.166   1.162   2.626  1.00  0.00      WT1  H
+ATOM   9933  OH2 TIP3W5849       4.151 -18.618  10.624  1.00  0.00      WT1  O
+ATOM   9934  H1  TIP3W5849       4.812 -19.241  10.729  1.00  0.00      WT1  H
+ATOM   9935  H2  TIP3W5849       4.620 -17.803  10.419  1.00  0.00      WT1  H
+ATOM   9936  OH2 TIP3W5860       7.122 -17.122 -12.722  1.00  0.00      WT1  O
+ATOM   9937  H1  TIP3W5860       6.990 -16.915 -11.761  1.00  0.00      WT1  H
+ATOM   9938  H2  TIP3W5860       8.042 -16.893 -12.840  1.00  0.00      WT1  H
+ATOM   9939  OH2 TIP3W5861      14.857  -8.236 -15.383  1.00  0.00      WT1  O
+ATOM   9940  H1  TIP3W5861      14.380  -7.424 -15.598  1.00  0.00      WT1  H
+ATOM   9941  H2  TIP3W5861      14.677  -8.778 -16.163  1.00  0.00      WT1  H
+ATOM   9942  OH2 TIP3W5862      14.647 -12.398 -16.012  1.00  0.00      WT1  O
+ATOM   9943  H1  TIP3W5862      14.510 -13.017 -16.687  1.00  0.00      WT1  H
+ATOM   9944  H2  TIP3W5862      15.380 -12.748 -15.464  1.00  0.00      WT1  H
+ATOM   9945  OH2 TIP3W5864       7.166 -12.530   7.117  1.00  0.00      WT1  O
+ATOM   9946  H1  TIP3W5864       6.538 -13.098   6.570  1.00  0.00      WT1  H
+ATOM   9947  H2  TIP3W5864       6.610 -11.818   7.463  1.00  0.00      WT1  H
+ATOM   9948  OH2 TIP3W5865      14.093 -19.402  -2.078  1.00  0.00      WT1  O
+ATOM   9949  H1  TIP3W5865      13.646 -20.313  -2.130  1.00  0.00      WT1  H
+ATOM   9950  H2  TIP3W5865      13.810 -18.929  -2.865  1.00  0.00      WT1  H
+ATOM   9951  OH2 TIP3W5867      18.344 -23.570   3.877  1.00  0.00      WT1  O
+ATOM   9952  H1  TIP3W5867      18.855 -22.923   3.439  1.00  0.00      WT1  H
+ATOM   9953  H2  TIP3W5867      18.157 -24.290   3.249  1.00  0.00      WT1  H
+ATOM   9954  OH2 TIP3W5868      12.074 -13.625   5.184  1.00  0.00      WT1  O
+ATOM   9955  H1  TIP3W5868      12.867 -14.023   5.610  1.00  0.00      WT1  H
+ATOM   9956  H2  TIP3W5868      11.392 -14.291   5.417  1.00  0.00      WT1  H
+ATOM   9957  OH2 TIP3W5869      18.047 -13.959  -2.848  1.00  0.00      WT1  O
+ATOM   9958  H1  TIP3W5869      17.774 -13.248  -2.227  1.00  0.00      WT1  H
+ATOM   9959  H2  TIP3W5869      17.929 -13.486  -3.685  1.00  0.00      WT1  H
+ATOM   9960  OH2 TIP3W5870      -0.737  -1.196  16.115  1.00  0.00      WT1  O
+ATOM   9961  H1  TIP3W5870      -0.905  -2.163  16.154  1.00  0.00      WT1  H
+ATOM   9962  H2  TIP3W5870       0.233  -1.185  16.307  1.00  0.00      WT1  H
+ATOM   9963  OH2 TIP3W5873      17.616 -23.563   8.839  1.00  0.00      WT1  O
+ATOM   9964  H1  TIP3W5873      16.789 -23.129   9.061  1.00  0.00      WT1  H
+ATOM   9965  H2  TIP3W5873      17.586 -24.272   9.491  1.00  0.00      WT1  H
+ATOM   9966  OH2 TIP3W5881      12.858 -22.514 -19.059  1.00  0.00      WT1  O
+ATOM   9967  H1  TIP3W5881      12.312 -22.222 -18.361  1.00  0.00      WT1  H
+ATOM   9968  H2  TIP3W5881      13.058 -23.413 -18.646  1.00  0.00      WT1  H
+ATOM   9969  OH2 TIP3W5884      16.690 -27.485 -14.284  1.00  0.00      WT1  O
+ATOM   9970  H1  TIP3W5884      16.767 -26.741 -14.870  1.00  0.00      WT1  H
+ATOM   9971  H2  TIP3W5884      17.387 -27.299 -13.657  1.00  0.00      WT1  H
+ATOM   9972  OH2 TIP3W5887      21.517  -2.103 -14.838  1.00  0.00      WT1  O
+ATOM   9973  H1  TIP3W5887      21.153  -2.049 -13.947  1.00  0.00      WT1  H
+ATOM   9974  H2  TIP3W5887      22.063  -1.348 -14.914  1.00  0.00      WT1  H
+ATOM   9975  OH2 TIP3W5889      13.698 -19.239 -13.246  1.00  0.00      WT1  O
+ATOM   9976  H1  TIP3W5889      13.685 -20.119 -12.755  1.00  0.00      WT1  H
+ATOM   9977  H2  TIP3W5889      12.948 -19.357 -13.897  1.00  0.00      WT1  H
+ATOM   9978  OH2 TIP3W5890      14.101 -17.663  12.647  1.00  0.00      WT1  O
+ATOM   9979  H1  TIP3W5890      14.741 -17.656  11.965  1.00  0.00      WT1  H
+ATOM   9980  H2  TIP3W5890      14.491 -17.108  13.333  1.00  0.00      WT1  H
+ATOM   9981  OH2 TIP3W5891      19.727  -7.583   9.733  1.00  0.00      WT1  O
+ATOM   9982  H1  TIP3W5891      18.883  -7.875   9.877  1.00  0.00      WT1  H
+ATOM   9983  H2  TIP3W5891      20.128  -8.312   9.205  1.00  0.00      WT1  H
+ATOM   9984  OH2 TIP3W5897      17.224 -20.720  19.260  1.00  0.00      WT1  O
+ATOM   9985  H1  TIP3W5897      17.460 -20.282  18.425  1.00  0.00      WT1  H
+ATOM   9986  H2  TIP3W5897      16.279 -20.429  19.459  1.00  0.00      WT1  H
+ATOM   9987  OH2 TIP3W5899      -0.429  -6.098 -12.539  1.00  0.00      WT1  O
+ATOM   9988  H1  TIP3W5899      -0.473  -7.067 -12.604  1.00  0.00      WT1  H
+ATOM   9989  H2  TIP3W5899      -1.237  -5.840 -13.081  1.00  0.00      WT1  H
+ATOM   9990  OH2 TIP3W5901      -0.885 -16.203 -11.381  1.00  0.00      WT1  O
+ATOM   9991  H1  TIP3W5901      -1.346 -17.129 -11.516  1.00  0.00      WT1  H
+ATOM   9992  H2  TIP3W5901      -0.440 -16.414 -10.592  1.00  0.00      WT1  H
+ATOM   9993  OH2 TIP3W5903      20.342  -4.330 -16.166  1.00  0.00      WT1  O
+ATOM   9994  H1  TIP3W5903      20.828  -4.565 -17.012  1.00  0.00      WT1  H
+ATOM   9995  H2  TIP3W5903      20.833  -3.520 -15.794  1.00  0.00      WT1  H
+ATOM   9996  OH2 TIP3W5904      21.584   3.867 -16.583  1.00  0.00      WT1  O
+ATOM   9997  H1  TIP3W5904      22.486   3.697 -16.861  1.00  0.00      WT1  H
+ATOM   9998  H2  TIP3W5904      21.688   4.376 -15.792  1.00  0.00      WT1  H
+ATOM   9999  OH2 TIP3W5906      11.731  -3.802  -3.270  1.00  0.00      WT1  O
+ATOM  10000  H1  TIP3W5906      11.096  -3.348  -3.889  1.00  0.00      WT1  H
+ATOM  10001  H2  TIP3W5906      11.466  -3.361  -2.495  1.00  0.00      WT1  H
+ATOM  10002  OH2 TIP3W5907      17.132 -12.545   3.625  1.00  0.00      WT1  O
+ATOM  10003  H1  TIP3W5907      17.342 -12.690   4.545  1.00  0.00      WT1  H
+ATOM  10004  H2  TIP3W5907      16.839 -11.628   3.577  1.00  0.00      WT1  H
+ATOM  10005  OH2 TIP3W5908      20.668   6.570   4.188  1.00  0.00      WT1  O
+ATOM  10006  H1  TIP3W5908      21.596   6.197   4.002  1.00  0.00      WT1  H
+ATOM  10007  H2  TIP3W5908      20.123   5.987   3.602  1.00  0.00      WT1  H
+ATOM  10008  OH2 TIP3W5909      19.506 -16.499 -10.463  1.00  0.00      WT1  O
+ATOM  10009  H1  TIP3W5909      19.794 -15.622 -10.814  1.00  0.00      WT1  H
+ATOM  10010  H2  TIP3W5909      19.742 -16.401  -9.510  1.00  0.00      WT1  H
+ATOM  10011  OH2 TIP3W5910       8.058  -5.541   5.392  1.00  0.00      WT1  O
+ATOM  10012  H1  TIP3W5910       8.766  -5.716   5.978  1.00  0.00      WT1  H
+ATOM  10013  H2  TIP3W5910       8.554  -5.078   4.719  1.00  0.00      WT1  H
+ATOM  10014  OH2 TIP3W5911      11.438 -12.340  -1.746  1.00  0.00      WT1  O
+ATOM  10015  H1  TIP3W5911      11.958 -11.612  -1.486  1.00  0.00      WT1  H
+ATOM  10016  H2  TIP3W5911      10.481 -11.905  -1.708  1.00  0.00      WT1  H
+ATOM  10017  OH2 TIP3W5914      15.885 -21.535  16.689  1.00  0.00      WT1  O
+ATOM  10018  H1  TIP3W5914      16.804 -21.908  16.571  1.00  0.00      WT1  H
+ATOM  10019  H2  TIP3W5914      15.882 -20.810  16.070  1.00  0.00      WT1  H
+ATOM  10020  OH2 TIP3W5919      16.773  -9.791  21.347  1.00  0.00      WT1  O
+ATOM  10021  H1  TIP3W5919      16.268  -9.773  22.181  1.00  0.00      WT1  H
+ATOM  10022  H2  TIP3W5919      16.530 -10.700  20.932  1.00  0.00      WT1  H
+ATOM  10023  OH2 TIP3W5920      11.924 -18.701 -17.636  1.00  0.00      WT1  O
+ATOM  10024  H1  TIP3W5920      12.176 -18.623 -18.551  1.00  0.00      WT1  H
+ATOM  10025  H2  TIP3W5920      11.529 -19.625 -17.589  1.00  0.00      WT1  H
+ATOM  10026  OH2 TIP3W5924      14.547  -6.124  -0.755  1.00  0.00      WT1  O
+ATOM  10027  H1  TIP3W5924      14.919  -5.218  -0.856  1.00  0.00      WT1  H
+ATOM  10028  H2  TIP3W5924      14.326  -6.386  -1.718  1.00  0.00      WT1  H
+ATOM  10029  OH2 TIP3W5925       7.530   5.723 -20.430  1.00  0.00      WT1  O
+ATOM  10030  H1  TIP3W5925       8.153   5.556 -19.726  1.00  0.00      WT1  H
+ATOM  10031  H2  TIP3W5925       7.228   4.814 -20.620  1.00  0.00      WT1  H
+ATOM  10032  OH2 TIP3W5926      19.100 -17.586 -13.033  1.00  0.00      WT1  O
+ATOM  10033  H1  TIP3W5926      19.261 -17.271 -12.103  1.00  0.00      WT1  H
+ATOM  10034  H2  TIP3W5926      18.188 -17.927 -12.956  1.00  0.00      WT1  H
+ATOM  10035  OH2 TIP3W5927      17.118   8.789 -13.963  1.00  0.00      WT1  O
+ATOM  10036  H1  TIP3W5927      16.613   9.153 -14.692  1.00  0.00      WT1  H
+ATOM  10037  H2  TIP3W5927      18.004   8.731 -14.372  1.00  0.00      WT1  H
+ATOM  10038  OH2 TIP3W5928      17.778  19.857  -3.928  1.00  0.00      WT1  O
+ATOM  10039  H1  TIP3W5928      16.901  19.297  -3.882  1.00  0.00      WT1  H
+ATOM  10040  H2  TIP3W5928      17.856  20.175  -3.012  1.00  0.00      WT1  H
+ATOM  10041  OH2 TIP3W5929      17.470 -21.869   6.480  1.00  0.00      WT1  O
+ATOM  10042  H1  TIP3W5929      17.072 -22.547   6.941  1.00  0.00      WT1  H
+ATOM  10043  H2  TIP3W5929      17.022 -21.868   5.641  1.00  0.00      WT1  H
+ATOM  10044  OH2 TIP3W5930       7.789   5.441   1.320  1.00  0.00      WT1  O
+ATOM  10045  H1  TIP3W5930       8.161   5.881   2.143  1.00  0.00      WT1  H
+ATOM  10046  H2  TIP3W5930       7.491   6.132   0.755  1.00  0.00      WT1  H
+ATOM  10047  OH2 TIP3W5932      13.078  -7.572   1.118  1.00  0.00      WT1  O
+ATOM  10048  H1  TIP3W5932      13.623  -7.194   0.461  1.00  0.00      WT1  H
+ATOM  10049  H2  TIP3W5932      13.632  -7.313   1.860  1.00  0.00      WT1  H
+ATOM  10050  OH2 TIP3W5933       8.442   4.623  17.788  1.00  0.00      WT1  O
+ATOM  10051  H1  TIP3W5933       8.256   5.506  18.147  1.00  0.00      WT1  H
+ATOM  10052  H2  TIP3W5933       9.413   4.647  17.649  1.00  0.00      WT1  H
+ATOM  10053  OH2 TIP3W5935       7.895  -2.529   8.033  1.00  0.00      WT1  O
+ATOM  10054  H1  TIP3W5935       8.639  -2.237   8.650  1.00  0.00      WT1  H
+ATOM  10055  H2  TIP3W5935       8.211  -2.233   7.099  1.00  0.00      WT1  H
+ATOM  10056  OH2 TIP3W5941      13.341   5.159  -7.036  1.00  0.00      WT1  O
+ATOM  10057  H1  TIP3W5941      12.925   5.383  -6.178  1.00  0.00      WT1  H
+ATOM  10058  H2  TIP3W5941      13.077   4.280  -7.292  1.00  0.00      WT1  H
+ATOM  10059  OH2 TIP3W5950      18.738  14.799 -15.557  1.00  0.00      WT1  O
+ATOM  10060  H1  TIP3W5950      19.635  14.958 -15.733  1.00  0.00      WT1  H
+ATOM  10061  H2  TIP3W5950      18.364  14.871 -16.477  1.00  0.00      WT1  H
+ATOM  10062  OH2 TIP3W5952      20.561  -6.981  14.157  1.00  0.00      WT1  O
+ATOM  10063  H1  TIP3W5952      20.978  -7.862  13.938  1.00  0.00      WT1  H
+ATOM  10064  H2  TIP3W5952      20.603  -6.521  13.311  1.00  0.00      WT1  H
+ATOM  10065  OH2 TIP3W5954      14.786 -14.217  18.330  1.00  0.00      WT1  O
+ATOM  10066  H1  TIP3W5954      15.744 -14.526  18.217  1.00  0.00      WT1  H
+ATOM  10067  H2  TIP3W5954      14.517 -14.522  19.189  1.00  0.00      WT1  H
+ATOM  10068  OH2 TIP3W5962      18.002  13.468  20.467  1.00  0.00      WT1  O
+ATOM  10069  H1  TIP3W5962      18.911  13.122  20.506  1.00  0.00      WT1  H
+ATOM  10070  H2  TIP3W5962      18.008  14.067  19.692  1.00  0.00      WT1  H
+ATOM  10071  OH2 TIP3W5965      21.577  -4.473 -18.439  1.00  0.00      WT1  O
+ATOM  10072  H1  TIP3W5965      20.911  -4.832 -19.118  1.00  0.00      WT1  H
+ATOM  10073  H2  TIP3W5965      21.481  -3.480 -18.430  1.00  0.00      WT1  H
+ATOM  10074  OH2 TIP3W5967      17.960  10.490   3.024  1.00  0.00      WT1  O
+ATOM  10075  H1  TIP3W5967      17.353   9.868   2.582  1.00  0.00      WT1  H
+ATOM  10076  H2  TIP3W5967      17.451  10.834   3.791  1.00  0.00      WT1  H
+ATOM  10077  OH2 TIP3W5969      15.570  16.210 -11.796  1.00  0.00      WT1  O
+ATOM  10078  H1  TIP3W5969      14.854  15.874 -12.357  1.00  0.00      WT1  H
+ATOM  10079  H2  TIP3W5969      16.395  16.088 -12.300  1.00  0.00      WT1  H
+ATOM  10080  OH2 TIP3W5970      13.555  19.645  -2.202  1.00  0.00      WT1  O
+ATOM  10081  H1  TIP3W5970      13.964  20.149  -1.478  1.00  0.00      WT1  H
+ATOM  10082  H2  TIP3W5970      14.151  19.549  -2.921  1.00  0.00      WT1  H
+ATOM  10083  OH2 TIP3W5971      16.506  -4.794   9.324  1.00  0.00      WT1  O
+ATOM  10084  H1  TIP3W5971      16.145  -4.433  10.113  1.00  0.00      WT1  H
+ATOM  10085  H2  TIP3W5971      17.488  -4.491   9.367  1.00  0.00      WT1  H
+ATOM  10086  OH2 TIP3W5972      14.272  -5.295   2.824  1.00  0.00      WT1  O
+ATOM  10087  H1  TIP3W5972      13.869  -4.508   3.261  1.00  0.00      WT1  H
+ATOM  10088  H2  TIP3W5972      14.898  -4.863   2.259  1.00  0.00      WT1  H
+ATOM  10089  OH2 TIP3W5973      13.110   1.864  11.084  1.00  0.00      WT1  O
+ATOM  10090  H1  TIP3W5973      13.284   1.061  10.525  1.00  0.00      WT1  H
+ATOM  10091  H2  TIP3W5973      13.920   2.312  10.983  1.00  0.00      WT1  H
+ATOM  10092  OH2 TIP3W5975      20.824 -10.505  20.007  1.00  0.00      WT1  O
+ATOM  10093  H1  TIP3W5975      21.024  -9.555  20.266  1.00  0.00      WT1  H
+ATOM  10094  H2  TIP3W5975      20.405 -10.772  20.819  1.00  0.00      WT1  H
+ATOM  10095  OH2 TIP3W5976      14.945   7.763   8.925  1.00  0.00      WT1  O
+ATOM  10096  H1  TIP3W5976      14.082   7.714   8.477  1.00  0.00      WT1  H
+ATOM  10097  H2  TIP3W5976      15.481   8.210   8.234  1.00  0.00      WT1  H
+ATOM  10098  OH2 TIP3W5977      15.879  -0.619  12.556  1.00  0.00      WT1  O
+ATOM  10099  H1  TIP3W5977      15.205  -0.819  11.842  1.00  0.00      WT1  H
+ATOM  10100  H2  TIP3W5977      15.458  -1.106  13.309  1.00  0.00      WT1  H
+ATOM  10101  OH2 TIP3W5984      16.443   6.186  19.873  1.00  0.00      WT1  O
+ATOM  10102  H1  TIP3W5984      17.006   5.577  20.362  1.00  0.00      WT1  H
+ATOM  10103  H2  TIP3W5984      15.602   6.120  20.422  1.00  0.00      WT1  H
+ATOM  10104  OH2 TIP3W5986      21.362   7.811 -15.414  1.00  0.00      WT1  O
+ATOM  10105  H1  TIP3W5986      20.646   8.413 -15.586  1.00  0.00      WT1  H
+ATOM  10106  H2  TIP3W5986      20.929   7.028 -15.065  1.00  0.00      WT1  H
+ATOM  10107  OH2 TIP3W5987      12.965  12.652 -14.121  1.00  0.00      WT1  O
+ATOM  10108  H1  TIP3W5987      12.302  12.503 -13.470  1.00  0.00      WT1  H
+ATOM  10109  H2  TIP3W5987      12.405  12.635 -14.949  1.00  0.00      WT1  H
+ATOM  10110  OH2 TIP3W5988      18.445  -0.968 -12.987  1.00  0.00      WT1  O
+ATOM  10111  H1  TIP3W5988      17.895  -0.206 -13.316  1.00  0.00      WT1  H
+ATOM  10112  H2  TIP3W5988      18.998  -0.556 -12.281  1.00  0.00      WT1  H
+ATOM  10113  OH2 TIP3W5989       3.372   4.705 -12.659  1.00  0.00      WT1  O
+ATOM  10114  H1  TIP3W5989       3.877   4.668 -13.497  1.00  0.00      WT1  H
+ATOM  10115  H2  TIP3W5989       3.533   5.614 -12.364  1.00  0.00      WT1  H
+ATOM  10116  OH2 TIP3W5990      11.942  16.836 -17.290  1.00  0.00      WT1  O
+ATOM  10117  H1  TIP3W5990      11.520  16.373 -16.545  1.00  0.00      WT1  H
+ATOM  10118  H2  TIP3W5990      11.202  17.188 -17.812  1.00  0.00      WT1  H
+ATOM  10119  OH2 TIP3W5991       5.979  19.184  -8.256  1.00  0.00      WT1  O
+ATOM  10120  H1  TIP3W5991       5.192  19.190  -8.803  1.00  0.00      WT1  H
+ATOM  10121  H2  TIP3W5991       6.010  20.102  -7.863  1.00  0.00      WT1  H
+ATOM  10122  OH2 TIP3W5992      10.475   4.134  -3.123  1.00  0.00      WT1  O
+ATOM  10123  H1  TIP3W5992       9.581   4.043  -3.432  1.00  0.00      WT1  H
+ATOM  10124  H2  TIP3W5992      10.673   3.216  -2.862  1.00  0.00      WT1  H
+ATOM  10125  OH2 TIP3W5993       5.677   3.857   6.027  1.00  0.00      WT1  O
+ATOM  10126  H1  TIP3W5993       6.445   3.919   6.586  1.00  0.00      WT1  H
+ATOM  10127  H2  TIP3W5993       5.225   3.048   6.398  1.00  0.00      WT1  H
+ATOM  10128  OH2 TIP3W5996      13.445  -3.067  10.889  1.00  0.00      WT1  O
+ATOM  10129  H1  TIP3W5996      14.123  -3.455  11.426  1.00  0.00      WT1  H
+ATOM  10130  H2  TIP3W5996      12.633  -3.107  11.355  1.00  0.00      WT1  H
+ATOM  10131  OH2 TIP3W6000      18.455   8.013  19.788  1.00  0.00      WT1  O
+ATOM  10132  H1  TIP3W6000      18.361   8.623  19.034  1.00  0.00      WT1  H
+ATOM  10133  H2  TIP3W6000      17.703   7.448  19.691  1.00  0.00      WT1  H
+ATOM  10134  OH2 TIP3W6008      17.507   2.388   7.792  1.00  0.00      WT1  O
+ATOM  10135  H1  TIP3W6008      17.636   2.950   8.538  1.00  0.00      WT1  H
+ATOM  10136  H2  TIP3W6008      16.637   2.719   7.443  1.00  0.00      WT1  H
+ATOM  10137  OH2 TIP3W6011      16.497  19.191  -7.434  1.00  0.00      WT1  O
+ATOM  10138  H1  TIP3W6011      16.633  18.221  -7.336  1.00  0.00      WT1  H
+ATOM  10139  H2  TIP3W6011      16.473  19.316  -8.404  1.00  0.00      WT1  H
+ATOM  10140  OH2 TIP3W6012      16.384   7.529   4.862  1.00  0.00      WT1  O
+ATOM  10141  H1  TIP3W6012      17.281   7.391   5.190  1.00  0.00      WT1  H
+ATOM  10142  H2  TIP3W6012      16.491   7.128   3.960  1.00  0.00      WT1  H
+ATOM  10143  OH2 TIP3W6014      11.286  10.410  -4.147  1.00  0.00      WT1  O
+ATOM  10144  H1  TIP3W6014      11.914   9.879  -4.704  1.00  0.00      WT1  H
+ATOM  10145  H2  TIP3W6014      10.428  10.010  -4.244  1.00  0.00      WT1  H
+ATOM  10146  OH2 TIP3W6015      15.098  17.832   0.055  1.00  0.00      WT1  O
+ATOM  10147  H1  TIP3W6015      14.562  18.569  -0.201  1.00  0.00      WT1  H
+ATOM  10148  H2  TIP3W6015      15.044  17.286  -0.745  1.00  0.00      WT1  H
+ATOM  10149  OH2 TIP3W6016      22.265   1.872  17.192  1.00  0.00      WT1  O
+ATOM  10150  H1  TIP3W6016      21.873   1.572  18.066  1.00  0.00      WT1  H
+ATOM  10151  H2  TIP3W6016      22.374   1.050  16.646  1.00  0.00      WT1  H
+ATOM  10152  OH2 TIP3W6019      11.249  -0.609  -4.914  1.00  0.00      WT1  O
+ATOM  10153  H1  TIP3W6019      12.131  -0.629  -5.251  1.00  0.00      WT1  H
+ATOM  10154  H2  TIP3W6019      10.923  -1.458  -5.310  1.00  0.00      WT1  H
+ATOM  10155  OH2 TIP3W6021      -1.511  10.598   9.653  1.00  0.00      WT1  O
+ATOM  10156  H1  TIP3W6021      -2.159  11.191  10.047  1.00  0.00      WT1  H
+ATOM  10157  H2  TIP3W6021      -1.937   9.704   9.814  1.00  0.00      WT1  H
+ATOM  10158  OH2 TIP3W6022      14.926  12.674  20.956  1.00  0.00      WT1  O
+ATOM  10159  H1  TIP3W6022      14.467  12.683  21.774  1.00  0.00      WT1  H
+ATOM  10160  H2  TIP3W6022      14.952  13.575  20.684  1.00  0.00      WT1  H
+ATOM  10161  OH2 TIP3W6030      21.938  25.390 -10.785  1.00  0.00      WT1  O
+ATOM  10162  H1  TIP3W6030      21.477  24.624 -10.354  1.00  0.00      WT1  H
+ATOM  10163  H2  TIP3W6030      21.557  26.155 -10.325  1.00  0.00      WT1  H
+ATOM  10164  OH2 TIP3W6033      13.791  20.123   7.483  1.00  0.00      WT1  O
+ATOM  10165  H1  TIP3W6033      13.755  19.650   8.367  1.00  0.00      WT1  H
+ATOM  10166  H2  TIP3W6033      12.869  20.537   7.428  1.00  0.00      WT1  H
+ATOM  10167  OH2 TIP3W6034      17.539  15.115  -3.199  1.00  0.00      WT1  O
+ATOM  10168  H1  TIP3W6034      18.175  15.576  -2.605  1.00  0.00      WT1  H
+ATOM  10169  H2  TIP3W6034      18.014  14.311  -3.426  1.00  0.00      WT1  H
+ATOM  10170  OH2 TIP3W6036      15.938  -0.100  -2.968  1.00  0.00      WT1  O
+ATOM  10171  H1  TIP3W6036      16.011   0.005  -1.969  1.00  0.00      WT1  H
+ATOM  10172  H2  TIP3W6036      15.106  -0.580  -3.082  1.00  0.00      WT1  H
+ATOM  10173  OH2 TIP3W6038      19.291  10.486  14.470  1.00  0.00      WT1  O
+ATOM  10174  H1  TIP3W6038      19.573  10.824  13.598  1.00  0.00      WT1  H
+ATOM  10175  H2  TIP3W6038      19.805   9.685  14.608  1.00  0.00      WT1  H
+ATOM  10176  OH2 TIP3W6039      12.764   1.669   4.887  1.00  0.00      WT1  O
+ATOM  10177  H1  TIP3W6039      13.430   1.729   4.119  1.00  0.00      WT1  H
+ATOM  10178  H2  TIP3W6039      11.888   1.638   4.379  1.00  0.00      WT1  H
+ATOM  10179  OH2 TIP3W6041      13.440  13.599  11.710  1.00  0.00      WT1  O
+ATOM  10180  H1  TIP3W6041      12.785  13.342  10.993  1.00  0.00      WT1  H
+ATOM  10181  H2  TIP3W6041      13.714  12.834  12.287  1.00  0.00      WT1  H
+ATOM  10182  OH2 TIP3W6046      20.248   6.234 -17.823  1.00  0.00      WT1  O
+ATOM  10183  H1  TIP3W6046      19.515   6.419 -17.134  1.00  0.00      WT1  H
+ATOM  10184  H2  TIP3W6046      20.734   5.466 -17.446  1.00  0.00      WT1  H
+ATOM  10185  OH2 TIP3W6048      12.650   0.138 -18.249  1.00  0.00      WT1  O
+ATOM  10186  H1  TIP3W6048      11.788  -0.229 -18.030  1.00  0.00      WT1  H
+ATOM  10187  H2  TIP3W6048      12.489   1.103 -18.056  1.00  0.00      WT1  H
+ATOM  10188  OH2 TIP3W6050      20.950  22.810 -21.711  1.00  0.00      WT1  O
+ATOM  10189  H1  TIP3W6050      20.336  22.377 -22.323  1.00  0.00      WT1  H
+ATOM  10190  H2  TIP3W6050      21.717  22.960 -22.273  1.00  0.00      WT1  H
+ATOM  10191  OH2 TIP3W6051       7.403  22.068 -11.997  1.00  0.00      WT1  O
+ATOM  10192  H1  TIP3W6051       7.235  21.202 -12.400  1.00  0.00      WT1  H
+ATOM  10193  H2  TIP3W6051       6.866  22.754 -12.495  1.00  0.00      WT1  H
+ATOM  10194  OH2 TIP3W6052      -1.693  23.353   2.365  1.00  0.00      WT1  O
+ATOM  10195  H1  TIP3W6052      -2.471  22.686   2.387  1.00  0.00      WT1  H
+ATOM  10196  H2  TIP3W6052      -1.080  22.871   1.784  1.00  0.00      WT1  H
+ATOM  10197  OH2 TIP3W6056      10.082  30.576   1.799  1.00  0.00      WT1  O
+ATOM  10198  H1  TIP3W6056      10.313  30.259   2.706  1.00  0.00      WT1  H
+ATOM  10199  H2  TIP3W6056       9.278  31.128   2.022  1.00  0.00      WT1  H
+ATOM  10200  OH2 TIP3W6057      18.036   5.338  17.463  1.00  0.00      WT1  O
+ATOM  10201  H1  TIP3W6057      17.354   5.524  18.095  1.00  0.00      WT1  H
+ATOM  10202  H2  TIP3W6057      17.531   4.877  16.676  1.00  0.00      WT1  H
+ATOM  10203  OH2 TIP3W6060      21.544   5.406  15.874  1.00  0.00      WT1  O
+ATOM  10204  H1  TIP3W6060      21.730   6.388  15.647  1.00  0.00      WT1  H
+ATOM  10205  H2  TIP3W6060      21.563   5.456  16.858  1.00  0.00      WT1  H
+ATOM  10206  OH2 TIP3W6061       1.274   8.727  21.733  1.00  0.00      WT1  O
+ATOM  10207  H1  TIP3W6061       2.036   9.072  21.194  1.00  0.00      WT1  H
+ATOM  10208  H2  TIP3W6061       1.675   8.212  22.463  1.00  0.00      WT1  H
+ATOM  10209  OH2 TIP3W6071      21.354  18.612 -16.492  1.00  0.00      WT1  O
+ATOM  10210  H1  TIP3W6071      20.851  18.865 -15.723  1.00  0.00      WT1  H
+ATOM  10211  H2  TIP3W6071      22.218  19.021 -16.436  1.00  0.00      WT1  H
+ATOM  10212  OH2 TIP3W6073      11.494  23.567 -12.368  1.00  0.00      WT1  O
+ATOM  10213  H1  TIP3W6073      11.312  22.915 -11.678  1.00  0.00      WT1  H
+ATOM  10214  H2  TIP3W6073      11.249  24.377 -11.941  1.00  0.00      WT1  H
+ATOM  10215  OH2 TIP3W6074      16.386  28.920 -15.165  1.00  0.00      WT1  O
+ATOM  10216  H1  TIP3W6074      15.951  29.246 -14.321  1.00  0.00      WT1  H
+ATOM  10217  H2  TIP3W6074      17.134  29.452 -15.245  1.00  0.00      WT1  H
+ATOM  10218  OH2 TIP3W6076      18.444  23.982   2.137  1.00  0.00      WT1  O
+ATOM  10219  H1  TIP3W6076      17.912  23.227   2.241  1.00  0.00      WT1  H
+ATOM  10220  H2  TIP3W6076      18.333  24.369   3.000  1.00  0.00      WT1  H
+ATOM  10221  OH2 TIP3W6077       1.499  27.268  -3.962  1.00  0.00      WT1  O
+ATOM  10222  H1  TIP3W6077       0.958  27.913  -4.443  1.00  0.00      WT1  H
+ATOM  10223  H2  TIP3W6077       2.028  27.852  -3.374  1.00  0.00      WT1  H
+ATOM  10224  OH2 TIP3W6078      20.257  25.111   4.311  1.00  0.00      WT1  O
+ATOM  10225  H1  TIP3W6078      19.502  24.602   4.657  1.00  0.00      WT1  H
+ATOM  10226  H2  TIP3W6078      20.349  25.866   4.867  1.00  0.00      WT1  H
+ATOM  10227  OH2 TIP3W6079       2.363  20.887  -8.089  1.00  0.00      WT1  O
+ATOM  10228  H1  TIP3W6079       2.711  21.400  -7.338  1.00  0.00      WT1  H
+ATOM  10229  H2  TIP3W6079       2.359  21.608  -8.797  1.00  0.00      WT1  H
+ATOM  10230  OH2 TIP3W6080      17.939   3.570  20.778  1.00  0.00      WT1  O
+ATOM  10231  H1  TIP3W6080      17.428   2.804  20.454  1.00  0.00      WT1  H
+ATOM  10232  H2  TIP3W6080      18.561   3.113  21.307  1.00  0.00      WT1  H
+ATOM  10233  OH2 TIP3W6082      13.379  12.191   3.498  1.00  0.00      WT1  O
+ATOM  10234  H1  TIP3W6082      12.436  12.120   3.712  1.00  0.00      WT1  H
+ATOM  10235  H2  TIP3W6082      13.416  11.842   2.597  1.00  0.00      WT1  H
+ATOM  10236  OH2 TIP3W6084      14.747  20.059  17.704  1.00  0.00      WT1  O
+ATOM  10237  H1  TIP3W6084      15.148  20.301  18.588  1.00  0.00      WT1  H
+ATOM  10238  H2  TIP3W6084      13.795  20.004  17.873  1.00  0.00      WT1  H
+ATOM  10239  OH2 TIP3W6086      10.316  26.268  20.083  1.00  0.00      WT1  O
+ATOM  10240  H1  TIP3W6086       9.693  25.757  19.516  1.00  0.00      WT1  H
+ATOM  10241  H2  TIP3W6086      11.079  25.721  20.070  1.00  0.00      WT1  H
+ATOM  10242  OH2 TIP3W6090      21.155  -2.894 -20.756  1.00  0.00      WT1  O
+ATOM  10243  H1  TIP3W6090      21.479  -2.347 -20.028  1.00  0.00      WT1  H
+ATOM  10244  H2  TIP3W6090      21.337  -2.290 -21.483  1.00  0.00      WT1  H
+ATOM  10245  OH2 TIP3W6091      21.137 -30.075 -22.073  1.00  0.00      WT1  O
+ATOM  10246  H1  TIP3W6091      22.033 -29.980 -21.847  1.00  0.00      WT1  H
+ATOM  10247  H2  TIP3W6091      20.744 -29.432 -21.560  1.00  0.00      WT1  H
+ATOM  10248  OH2 TIP3W6092      15.659  23.651 -21.417  1.00  0.00      WT1  O
+ATOM  10249  H1  TIP3W6092      15.818  23.005 -20.699  1.00  0.00      WT1  H
+ATOM  10250  H2  TIP3W6092      16.255  23.253 -22.135  1.00  0.00      WT1  H
+ATOM  10251  OH2 TIP3W6099       3.578  21.610   0.384  1.00  0.00      WT1  O
+ATOM  10252  H1  TIP3W6099       4.389  21.213   0.756  1.00  0.00      WT1  H
+ATOM  10253  H2  TIP3W6099       2.909  21.129   0.884  1.00  0.00      WT1  H
+ATOM  10254  OH2 TIP3W6100      14.145  25.627  -1.953  1.00  0.00      WT1  O
+ATOM  10255  H1  TIP3W6100      14.768  26.379  -1.894  1.00  0.00      WT1  H
+ATOM  10256  H2  TIP3W6100      14.650  24.964  -2.421  1.00  0.00      WT1  H
+ATOM  10257  OH2 TIP3W6102      20.009  22.600  -4.009  1.00  0.00      WT1  O
+ATOM  10258  H1  TIP3W6102      20.342  23.372  -3.623  1.00  0.00      WT1  H
+ATOM  10259  H2  TIP3W6102      20.137  21.907  -3.247  1.00  0.00      WT1  H
+ATOM  10260  OH2 TIP3W6104      18.180  17.397  16.282  1.00  0.00      WT1  O
+ATOM  10261  H1  TIP3W6104      18.284  17.305  15.270  1.00  0.00      WT1  H
+ATOM  10262  H2  TIP3W6104      17.317  17.818  16.385  1.00  0.00      WT1  H
+ATOM  10263  OH2 TIP3W6110      16.009 -30.623 -21.949  1.00  0.00      WT1  O
+ATOM  10264  H1  TIP3W6110      15.914 -31.102 -22.781  1.00  0.00      WT1  H
+ATOM  10265  H2  TIP3W6110      16.840 -30.192 -22.154  1.00  0.00      WT1  H
+ATOM  10266  OH2 TIP3W6112       5.751  26.238 -17.077  1.00  0.00      WT1  O
+ATOM  10267  H1  TIP3W6112       6.530  25.725 -16.959  1.00  0.00      WT1  H
+ATOM  10268  H2  TIP3W6112       5.550  26.460 -16.154  1.00  0.00      WT1  H
+ATOM  10269  OH2 TIP3W6113      13.446  26.832 -10.940  1.00  0.00      WT1  O
+ATOM  10270  H1  TIP3W6113      13.137  27.755 -10.721  1.00  0.00      WT1  H
+ATOM  10271  H2  TIP3W6113      12.681  26.326 -10.627  1.00  0.00      WT1  H
+ATOM  10272  OH2 TIP3W6115      17.049  28.159  -4.879  1.00  0.00      WT1  O
+ATOM  10273  H1  TIP3W6115      17.922  27.929  -5.232  1.00  0.00      WT1  H
+ATOM  10274  H2  TIP3W6115      16.678  28.822  -5.397  1.00  0.00      WT1  H
+ATOM  10275  OH2 TIP3W6117      15.598   5.672 -20.488  1.00  0.00      WT1  O
+ATOM  10276  H1  TIP3W6117      15.354   5.161 -19.778  1.00  0.00      WT1  H
+ATOM  10277  H2  TIP3W6117      16.581   5.813 -20.376  1.00  0.00      WT1  H
+ATOM  10278  OH2 TIP3W6118      17.253  16.657   1.717  1.00  0.00      WT1  O
+ATOM  10279  H1  TIP3W6118      16.644  16.967   1.062  1.00  0.00      WT1  H
+ATOM  10280  H2  TIP3W6118      16.685  16.222   2.354  1.00  0.00      WT1  H
+ATOM  10281  OH2 TIP3W6119      18.382  27.336  -0.200  1.00  0.00      WT1  O
+ATOM  10282  H1  TIP3W6119      18.009  28.255  -0.459  1.00  0.00      WT1  H
+ATOM  10283  H2  TIP3W6119      18.657  27.354   0.742  1.00  0.00      WT1  H
+ATOM  10284  OH2 TIP3W6121      15.774  20.834  10.313  1.00  0.00      WT1  O
+ATOM  10285  H1  TIP3W6121      14.922  21.291  10.227  1.00  0.00      WT1  H
+ATOM  10286  H2  TIP3W6121      16.176  21.193  11.057  1.00  0.00      WT1  H
+ATOM  10287  OH2 TIP3W6128      17.849  22.959  18.888  1.00  0.00      WT1  O
+ATOM  10288  H1  TIP3W6128      17.592  22.723  17.969  1.00  0.00      WT1  H
+ATOM  10289  H2  TIP3W6128      16.998  23.127  19.252  1.00  0.00      WT1  H
+ATOM  10290  OH2 TIP3W6132      19.834  31.002 -18.241  1.00  0.00      WT1  O
+ATOM  10291  H1  TIP3W6132      19.157  30.872 -18.900  1.00  0.00      WT1  H
+ATOM  10292  H2  TIP3W6132      19.749  31.915 -17.965  1.00  0.00      WT1  H
+ATOM  10293  OH2 TIP3W6133      11.265  28.612 -14.010  1.00  0.00      WT1  O
+ATOM  10294  H1  TIP3W6133      10.609  27.894 -13.899  1.00  0.00      WT1  H
+ATOM  10295  H2  TIP3W6133      11.625  28.460 -14.921  1.00  0.00      WT1  H
+ATOM  10296  OH2 TIP3W6135      17.477  21.503 -21.791  1.00  0.00      WT1  O
+ATOM  10297  H1  TIP3W6135      17.731  21.391 -22.748  1.00  0.00      WT1  H
+ATOM  10298  H2  TIP3W6135      18.071  20.830 -21.321  1.00  0.00      WT1  H
+ATOM  10299  OH2 TIP3W6136      14.363 -23.256 -10.624  1.00  0.00      WT1  O
+ATOM  10300  H1  TIP3W6136      14.865 -23.273 -11.457  1.00  0.00      WT1  H
+ATOM  10301  H2  TIP3W6136      13.852 -24.100 -10.704  1.00  0.00      WT1  H
+ATOM  10302  OH2 TIP3W6137      12.572  27.676 -16.291  1.00  0.00      WT1  O
+ATOM  10303  H1  TIP3W6137      13.190  27.139 -15.820  1.00  0.00      WT1  H
+ATOM  10304  H2  TIP3W6137      12.523  27.222 -17.149  1.00  0.00      WT1  H
+ATOM  10305  OH2 TIP3W6138      10.187 -30.148 -10.557  1.00  0.00      WT1  O
+ATOM  10306  H1  TIP3W6138      10.207 -30.940  -9.985  1.00  0.00      WT1  H
+ATOM  10307  H2  TIP3W6138       9.519 -30.394 -11.203  1.00  0.00      WT1  H
+ATOM  10308  OH2 TIP3W6139      13.925 -22.947   3.399  1.00  0.00      WT1  O
+ATOM  10309  H1  TIP3W6139      14.728 -23.357   3.114  1.00  0.00      WT1  H
+ATOM  10310  H2  TIP3W6139      14.024 -21.999   3.032  1.00  0.00      WT1  H
+ATOM  10311  OH2 TIP3W6141      20.466  27.256  -9.439  1.00  0.00      WT1  O
+ATOM  10312  H1  TIP3W6141      20.251  28.014  -9.956  1.00  0.00      WT1  H
+ATOM  10313  H2  TIP3W6141      19.805  27.186  -8.790  1.00  0.00      WT1  H
+ATOM  10314  OH2 TIP3W6142       9.518  27.744  15.707  1.00  0.00      WT1  O
+ATOM  10315  H1  TIP3W6142       8.597  27.425  15.924  1.00  0.00      WT1  H
+ATOM  10316  H2  TIP3W6142       9.614  28.509  16.245  1.00  0.00      WT1  H
+ATOM  10317  OH2 TIP3W6143      10.921  30.126  -0.721  1.00  0.00      WT1  O
+ATOM  10318  H1  TIP3W6143      10.707  30.121   0.233  1.00  0.00      WT1  H
+ATOM  10319  H2  TIP3W6143      11.886  29.940  -0.678  1.00  0.00      WT1  H
+ATOM  10320  OH2 TIP3W6157      20.657 -14.165   1.887  1.00  0.00      WT1  O
+ATOM  10321  H1  TIP3W6157      20.970 -14.159   0.894  1.00  0.00      WT1  H
+ATOM  10322  H2  TIP3W6157      19.723 -14.576   1.906  1.00  0.00      WT1  H
+ATOM  10323  OH2 TIP3W6158       1.279 -30.580 -18.530  1.00  0.00      WT1  O
+ATOM  10324  H1  TIP3W6158       0.940 -31.435 -18.750  1.00  0.00      WT1  H
+ATOM  10325  H2  TIP3W6158       1.897 -30.750 -17.725  1.00  0.00      WT1  H
+ATOM  10326  OH2 TIP3W6160      17.421  26.617 -14.004  1.00  0.00      WT1  O
+ATOM  10327  H1  TIP3W6160      16.834  26.201 -13.327  1.00  0.00      WT1  H
+ATOM  10328  H2  TIP3W6160      16.994  27.422 -14.317  1.00  0.00      WT1  H
+ATOM  10329  OH2 TIP3W6162      11.557  22.788  -6.759  1.00  0.00      WT1  O
+ATOM  10330  H1  TIP3W6162      10.564  22.890  -6.569  1.00  0.00      WT1  H
+ATOM  10331  H2  TIP3W6162      11.806  23.560  -7.248  1.00  0.00      WT1  H
+ATOM  10332  OH2 TIP3W6165      16.052  23.842  13.827  1.00  0.00      WT1  O
+ATOM  10333  H1  TIP3W6165      16.209  23.698  12.854  1.00  0.00      WT1  H
+ATOM  10334  H2  TIP3W6165      15.836  24.830  13.945  1.00  0.00      WT1  H
+ATOM  10335  OH2 TIP3W6168       0.880  27.634  17.501  1.00  0.00      WT1  O
+ATOM  10336  H1  TIP3W6168      -0.032  27.194  17.436  1.00  0.00      WT1  H
+ATOM  10337  H2  TIP3W6168       1.297  26.973  18.071  1.00  0.00      WT1  H
+ATOM  10338  OH2 TIP3W6169      14.273  22.088  14.873  1.00  0.00      WT1  O
+ATOM  10339  H1  TIP3W6169      14.783  22.772  14.370  1.00  0.00      WT1  H
+ATOM  10340  H2  TIP3W6169      14.720  21.287  14.527  1.00  0.00      WT1  H
+ATOM  10341  OH2 TIP3W6177      20.264 -27.248 -21.347  1.00  0.00      WT1  O
+ATOM  10342  H1  TIP3W6177      19.660 -26.692 -20.731  1.00  0.00      WT1  H
+ATOM  10343  H2  TIP3W6177      21.133 -27.031 -20.915  1.00  0.00      WT1  H
+ATOM  10344  OH2 TIP3W6178      14.925 -23.600  -1.063  1.00  0.00      WT1  O
+ATOM  10345  H1  TIP3W6178      15.757 -23.090  -1.217  1.00  0.00      WT1  H
+ATOM  10346  H2  TIP3W6178      14.300 -22.927  -1.327  1.00  0.00      WT1  H
+ATOM  10347  OH2 TIP3W6180      17.646 -25.022  -0.480  1.00  0.00      WT1  O
+ATOM  10348  H1  TIP3W6180      17.562 -24.345  -1.147  1.00  0.00      WT1  H
+ATOM  10349  H2  TIP3W6180      17.109 -24.568   0.233  1.00  0.00      WT1  H
+ATOM  10350  OH2 TIP3W6183       6.703 -29.257 -13.893  1.00  0.00      WT1  O
+ATOM  10351  H1  TIP3W6183       7.364 -28.617 -14.264  1.00  0.00      WT1  H
+ATOM  10352  H2  TIP3W6183       6.175 -29.512 -14.673  1.00  0.00      WT1  H
+ATOM  10353  OH2 TIP3W6184      18.836 -31.613   2.876  1.00  0.00      WT1  O
+ATOM  10354  H1  TIP3W6184      18.574 -31.357   3.754  1.00  0.00      WT1  H
+ATOM  10355  H2  TIP3W6184      18.983 -30.685   2.519  1.00  0.00      WT1  H
+ATOM  10356  OH2 TIP3W6185      21.108  29.714  13.333  1.00  0.00      WT1  O
+ATOM  10357  H1  TIP3W6185      21.279  28.785  13.054  1.00  0.00      WT1  H
+ATOM  10358  H2  TIP3W6185      20.353  29.992  12.761  1.00  0.00      WT1  H
+ATOM  10359  OH2 TIP3W6187      11.422 -30.770   6.670  1.00  0.00      WT1  O
+ATOM  10360  H1  TIP3W6187      12.402 -30.651   6.535  1.00  0.00      WT1  H
+ATOM  10361  H2  TIP3W6187      11.173 -29.844   6.790  1.00  0.00      WT1  H
+ATOM  10362  OH2 TIP3W6188      14.341 -27.603  12.557  1.00  0.00      WT1  O
+ATOM  10363  H1  TIP3W6188      14.957 -28.082  13.157  1.00  0.00      WT1  H
+ATOM  10364  H2  TIP3W6188      14.925 -26.981  12.150  1.00  0.00      WT1  H
+ATOM  10365  OH2 TIP3W6190      11.341  28.566  -3.659  1.00  0.00      WT1  O
+ATOM  10366  H1  TIP3W6190      11.978  28.312  -2.951  1.00  0.00      WT1  H
+ATOM  10367  H2  TIP3W6190      11.185  27.771  -4.158  1.00  0.00      WT1  H
+ATOM  10368  OH2 TIP3W6193      22.304 -27.419  16.177  1.00  0.00      WT1  O
+ATOM  10369  H1  TIP3W6193      22.314 -26.670  15.514  1.00  0.00      WT1  H
+ATOM  10370  H2  TIP3W6193      21.929 -26.955  16.897  1.00  0.00      WT1  H
+ATOM  10371  OH2 TIP3W6195       8.087 -21.406 -19.693  1.00  0.00      WT1  O
+ATOM  10372  H1  TIP3W6195       7.859 -22.303 -19.287  1.00  0.00      WT1  H
+ATOM  10373  H2  TIP3W6195       7.364 -21.234 -20.367  1.00  0.00      WT1  H
+ATOM  10374  OH2 TIP3W6198      16.476 -18.014 -16.468  1.00  0.00      WT1  O
+ATOM  10375  H1  TIP3W6198      16.314 -18.810 -16.014  1.00  0.00      WT1  H
+ATOM  10376  H2  TIP3W6198      15.755 -17.885 -17.108  1.00  0.00      WT1  H
+ATOM  10377  OH2 TIP3W6200      15.586 -30.818  -9.298  1.00  0.00      WT1  O
+ATOM  10378  H1  TIP3W6200      15.377 -29.906  -9.241  1.00  0.00      WT1  H
+ATOM  10379  H2  TIP3W6200      14.629 -31.171  -9.360  1.00  0.00      WT1  H
+ATOM  10380  OH2 TIP3W6208      19.378 -31.648  19.961  1.00  0.00      WT1  O
+ATOM  10381  H1  TIP3W6208      20.071 -31.837  19.284  1.00  0.00      WT1  H
+ATOM  10382  H2  TIP3W6208      18.723 -32.268  19.736  1.00  0.00      WT1  H
+ATOM  10383  OH2 TIP3W6209      21.355  25.938  15.330  1.00  0.00      WT1  O
+ATOM  10384  H1  TIP3W6209      21.665  26.238  16.200  1.00  0.00      WT1  H
+ATOM  10385  H2  TIP3W6209      21.783  25.107  15.178  1.00  0.00      WT1  H
+ATOM  10386  OH2 TIP3W6218      19.656 -24.960 -10.767  1.00  0.00      WT1  O
+ATOM  10387  H1  TIP3W6218      20.185 -24.290 -11.336  1.00  0.00      WT1  H
+ATOM  10388  H2  TIP3W6218      19.806 -24.731  -9.800  1.00  0.00      WT1  H
+ATOM  10389  OH2 TIP3W6219      15.856 -26.425 -19.405  1.00  0.00      WT1  O
+ATOM  10390  H1  TIP3W6219      15.924 -27.212 -18.814  1.00  0.00      WT1  H
+ATOM  10391  H2  TIP3W6219      16.798 -26.429 -19.700  1.00  0.00      WT1  H
+ATOM  10392  OH2 TIP3W6220      10.041 -12.376 -12.238  1.00  0.00      WT1  O
+ATOM  10393  H1  TIP3W6220       9.346 -12.424 -12.960  1.00  0.00      WT1  H
+ATOM  10394  H2  TIP3W6220       9.930 -13.228 -11.730  1.00  0.00      WT1  H
+ATOM  10395  OH2 TIP3W6222      16.287  30.772  14.038  1.00  0.00      WT1  O
+ATOM  10396  H1  TIP3W6222      16.215  31.209  13.139  1.00  0.00      WT1  H
+ATOM  10397  H2  TIP3W6222      17.262  30.718  14.276  1.00  0.00      WT1  H
+ATOM  10398  OH2 TIP3W6224      21.548 -23.550  12.916  1.00  0.00      WT1  O
+ATOM  10399  H1  TIP3W6224      21.785 -22.603  13.132  1.00  0.00      WT1  H
+ATOM  10400  H2  TIP3W6224      21.955 -24.007  13.642  1.00  0.00      WT1  H
+ATOM  10401  OH2 TIP3W6226      20.604  30.046  19.751  1.00  0.00      WT1  O
+ATOM  10402  H1  TIP3W6226      21.299  30.279  20.321  1.00  0.00      WT1  H
+ATOM  10403  H2  TIP3W6226      20.439  29.140  20.017  1.00  0.00      WT1  H
+ATOM  10404  OH2 TIP3W6227      17.252 -14.398  12.338  1.00  0.00      WT1  O
+ATOM  10405  H1  TIP3W6227      16.832 -13.473  12.389  1.00  0.00      WT1  H
+ATOM  10406  H2  TIP3W6227      17.939 -14.285  11.711  1.00  0.00      WT1  H
+ATOM  10407  OH2 TIP3W6228       9.342 -25.504  18.076  1.00  0.00      WT1  O
+ATOM  10408  H1  TIP3W6228      10.026 -25.593  18.777  1.00  0.00      WT1  H
+ATOM  10409  H2  TIP3W6228       9.837 -25.119  17.336  1.00  0.00      WT1  H
+ATOM  10410  OH2 TIP3W6229      21.066 -26.388   3.967  1.00  0.00      WT1  O
+ATOM  10411  H1  TIP3W6229      21.555 -26.858   3.267  1.00  0.00      WT1  H
+ATOM  10412  H2  TIP3W6229      20.901 -27.075   4.678  1.00  0.00      WT1  H
+ATOM  10413  OH2 TIP3W6230      18.848  -4.981  12.361  1.00  0.00      WT1  O
+ATOM  10414  H1  TIP3W6230      19.768  -5.155  12.177  1.00  0.00      WT1  H
+ATOM  10415  H2  TIP3W6230      18.453  -4.761  11.516  1.00  0.00      WT1  H
+ATOM  10416  OH2 TIP3W6231      10.808 -17.099  16.729  1.00  0.00      WT1  O
+ATOM  10417  H1  TIP3W6231      11.555 -17.240  17.329  1.00  0.00      WT1  H
+ATOM  10418  H2  TIP3W6231      10.270 -17.888  16.868  1.00  0.00      WT1  H
+ATOM  10419  OH2 TIP3W6239      17.570  27.278 -17.457  1.00  0.00      WT1  O
+ATOM  10420  H1  TIP3W6239      18.545  27.344 -17.310  1.00  0.00      WT1  H
+ATOM  10421  H2  TIP3W6239      17.215  27.670 -16.676  1.00  0.00      WT1  H
+ATOM  10422  OH2 TIP3W6240     -19.506 -31.458 -11.406  1.00  0.00      WT1  O
+ATOM  10423  H1  TIP3W6240     -18.896 -31.907 -12.022  1.00  0.00      WT1  H
+ATOM  10424  H2  TIP3W6240     -20.390 -31.851 -11.553  1.00  0.00      WT1  H
+ATOM  10425  OH2 TIP3W6241       6.876 -11.383 -12.843  1.00  0.00      WT1  O
+ATOM  10426  H1  TIP3W6241       7.228 -11.644 -13.691  1.00  0.00      WT1  H
+ATOM  10427  H2  TIP3W6241       6.866 -12.288 -12.435  1.00  0.00      WT1  H
+ATOM  10428  OH2 TIP3W6242      20.694 -22.993  -8.573  1.00  0.00      WT1  O
+ATOM  10429  H1  TIP3W6242      20.414 -22.575  -7.779  1.00  0.00      WT1  H
+ATOM  10430  H2  TIP3W6242      21.462 -22.485  -8.797  1.00  0.00      WT1  H
+ATOM  10431  OH2 TIP3W6243      16.528 -22.465  -7.107  1.00  0.00      WT1  O
+ATOM  10432  H1  TIP3W6243      15.747 -23.105  -6.908  1.00  0.00      WT1  H
+ATOM  10433  H2  TIP3W6243      17.206 -23.014  -6.704  1.00  0.00      WT1  H
+ATOM  10434  OH2 TIP3W6246      17.378  -9.932 -15.751  1.00  0.00      WT1  O
+ATOM  10435  H1  TIP3W6246      16.554 -10.090 -16.216  1.00  0.00      WT1  H
+ATOM  10436  H2  TIP3W6246      17.693 -10.809 -15.419  1.00  0.00      WT1  H
+ATOM  10437  OH2 TIP3W6247       6.844 -12.020  11.022  1.00  0.00      WT1  O
+ATOM  10438  H1  TIP3W6247       6.843 -11.029  10.872  1.00  0.00      WT1  H
+ATOM  10439  H2  TIP3W6247       7.572 -12.269  10.443  1.00  0.00      WT1  H
+ATOM  10440  OH2 TIP3W6252      18.361 -22.907  16.537  1.00  0.00      WT1  O
+ATOM  10441  H1  TIP3W6252      18.196 -23.427  15.675  1.00  0.00      WT1  H
+ATOM  10442  H2  TIP3W6252      18.368 -23.605  17.254  1.00  0.00      WT1  H
+ATOM  10443  OH2 TIP3W6256      16.124 -23.597 -12.670  1.00  0.00      WT1  O
+ATOM  10444  H1  TIP3W6256      16.699 -22.842 -12.616  1.00  0.00      WT1  H
+ATOM  10445  H2  TIP3W6256      16.663 -24.353 -12.771  1.00  0.00      WT1  H
+ATOM  10446  OH2 TIP3W6258      11.931 -17.711 -11.871  1.00  0.00      WT1  O
+ATOM  10447  H1  TIP3W6258      11.431 -18.197 -11.247  1.00  0.00      WT1  H
+ATOM  10448  H2  TIP3W6258      12.802 -18.185 -11.969  1.00  0.00      WT1  H
+ATOM  10449  OH2 TIP3W6262      18.093  -0.174   6.876  1.00  0.00      WT1  O
+ATOM  10450  H1  TIP3W6262      17.986  -0.503   7.808  1.00  0.00      WT1  H
+ATOM  10451  H2  TIP3W6262      17.738   0.771   7.022  1.00  0.00      WT1  H
+ATOM  10452  OH2 TIP3W6263      16.806  -9.784 -11.759  1.00  0.00      WT1  O
+ATOM  10453  H1  TIP3W6263      17.553  -9.863 -12.424  1.00  0.00      WT1  H
+ATOM  10454  H2  TIP3W6263      16.305 -10.583 -12.029  1.00  0.00      WT1  H
+ATOM  10455  OH2 TIP3W6266      11.288 -22.473   0.787  1.00  0.00      WT1  O
+ATOM  10456  H1  TIP3W6266      11.880 -21.729   1.056  1.00  0.00      WT1  H
+ATOM  10457  H2  TIP3W6266      11.602 -22.768  -0.049  1.00  0.00      WT1  H
+ATOM  10458  OH2 TIP3W6267      22.152 -24.230  10.185  1.00  0.00      WT1  O
+ATOM  10459  H1  TIP3W6267      21.623 -25.050  10.131  1.00  0.00      WT1  H
+ATOM  10460  H2  TIP3W6267      21.963 -23.819  11.020  1.00  0.00      WT1  H
+ATOM  10461  OH2 TIP3W6269      17.841 -13.210  -8.716  1.00  0.00      WT1  O
+ATOM  10462  H1  TIP3W6269      18.461 -12.463  -8.752  1.00  0.00      WT1  H
+ATOM  10463  H2  TIP3W6269      17.818 -13.397  -7.758  1.00  0.00      WT1  H
+ATOM  10464  OH2 TIP3W6270      21.018 -17.149   4.415  1.00  0.00      WT1  O
+ATOM  10465  H1  TIP3W6270      20.361 -17.333   3.709  1.00  0.00      WT1  H
+ATOM  10466  H2  TIP3W6270      21.283 -18.048   4.795  1.00  0.00      WT1  H
+ATOM  10467  OH2 TIP3W6285      20.836  -7.945 -10.976  1.00  0.00      WT1  O
+ATOM  10468  H1  TIP3W6285      21.756  -7.959 -10.839  1.00  0.00      WT1  H
+ATOM  10469  H2  TIP3W6285      20.693  -8.717 -11.566  1.00  0.00      WT1  H
+ATOM  10470  OH2 TIP3W6289      22.000 -10.597   5.603  1.00  0.00      WT1  O
+ATOM  10471  H1  TIP3W6289      21.645 -10.194   4.772  1.00  0.00      WT1  H
+ATOM  10472  H2  TIP3W6289      21.380 -11.320   5.796  1.00  0.00      WT1  H
+ATOM  10473  OH2 TIP3W6290      20.560 -13.556   4.556  1.00  0.00      WT1  O
+ATOM  10474  H1  TIP3W6290      20.878 -14.147   3.918  1.00  0.00      WT1  H
+ATOM  10475  H2  TIP3W6290      21.291 -13.588   5.236  1.00  0.00      WT1  H
+ATOM  10476  OH2 TIP3W6291      15.647 -25.089  19.517  1.00  0.00      WT1  O
+ATOM  10477  H1  TIP3W6291      15.136 -24.297  19.463  1.00  0.00      WT1  H
+ATOM  10478  H2  TIP3W6291      16.488 -24.942  19.064  1.00  0.00      WT1  H
+ATOM  10479  OH2 TIP3W6297      21.122 -11.148 -15.258  1.00  0.00      WT1  O
+ATOM  10480  H1  TIP3W6297      21.172 -10.403 -14.708  1.00  0.00      WT1  H
+ATOM  10481  H2  TIP3W6297      21.900 -10.966 -15.842  1.00  0.00      WT1  H
+ATOM  10482  OH2 TIP3W6298      13.931 -10.568  21.707  1.00  0.00      WT1  O
+ATOM  10483  H1  TIP3W6298      13.621 -10.966  20.904  1.00  0.00      WT1  H
+ATOM  10484  H2  TIP3W6298      14.390 -11.360  22.022  1.00  0.00      WT1  H
+ATOM  10485  OH2 TIP3W6300       6.017  -7.361 -14.438  1.00  0.00      WT1  O
+ATOM  10486  H1  TIP3W6300       5.610  -6.686 -13.844  1.00  0.00      WT1  H
+ATOM  10487  H2  TIP3W6300       5.759  -7.088 -15.298  1.00  0.00      WT1  H
+ATOM  10488  OH2 TIP3W6302      12.669   5.208  -4.333  1.00  0.00      WT1  O
+ATOM  10489  H1  TIP3W6302      13.051   4.307  -4.319  1.00  0.00      WT1  H
+ATOM  10490  H2  TIP3W6302      11.760   5.080  -4.057  1.00  0.00      WT1  H
+ATOM  10491  OH2 TIP3W6309      13.193  -9.272  -3.062  1.00  0.00      WT1  O
+ATOM  10492  H1  TIP3W6309      13.332  -9.603  -2.162  1.00  0.00      WT1  H
+ATOM  10493  H2  TIP3W6309      12.973  -8.328  -2.969  1.00  0.00      WT1  H
+ATOM  10494  OH2 TIP3W6310      20.739 -22.173   5.603  1.00  0.00      WT1  O
+ATOM  10495  H1  TIP3W6310      20.634 -21.810   4.714  1.00  0.00      WT1  H
+ATOM  10496  H2  TIP3W6310      21.069 -23.078   5.517  1.00  0.00      WT1  H
+ATOM  10497  OH2 TIP3W6311      11.531 -27.623 -10.875  1.00  0.00      WT1  O
+ATOM  10498  H1  TIP3W6311      10.952 -28.358 -10.859  1.00  0.00      WT1  H
+ATOM  10499  H2  TIP3W6311      12.380 -28.006 -10.606  1.00  0.00      WT1  H
+ATOM  10500  OH2 TIP3W6312      21.357 -22.956  22.109  1.00  0.00      WT1  O
+ATOM  10501  H1  TIP3W6312      21.340 -23.340  22.980  1.00  0.00      WT1  H
+ATOM  10502  H2  TIP3W6312      20.879 -23.571  21.496  1.00  0.00      WT1  H
+ATOM  10503  OH2 TIP3W6313      19.187  -3.883   9.505  1.00  0.00      WT1  O
+ATOM  10504  H1  TIP3W6313      19.697  -3.583   8.748  1.00  0.00      WT1  H
+ATOM  10505  H2  TIP3W6313      19.008  -3.024   9.986  1.00  0.00      WT1  H
+ATOM  10506  OH2 TIP3W6314      10.242  -0.420  17.518  1.00  0.00      WT1  O
+ATOM  10507  H1  TIP3W6314      10.556  -0.255  16.594  1.00  0.00      WT1  H
+ATOM  10508  H2  TIP3W6314      11.100  -0.557  17.987  1.00  0.00      WT1  H
+ATOM  10509  OH2 TIP3W6315      11.312 -24.840  16.071  1.00  0.00      WT1  O
+ATOM  10510  H1  TIP3W6315      11.460 -24.194  15.311  1.00  0.00      WT1  H
+ATOM  10511  H2  TIP3W6315      11.706 -25.679  15.782  1.00  0.00      WT1  H
+ATOM  10512  OH2 TIP3W6316      15.521 -24.241  22.216  1.00  0.00      WT1  O
+ATOM  10513  H1  TIP3W6316      16.376 -24.498  22.557  1.00  0.00      WT1  H
+ATOM  10514  H2  TIP3W6316      15.654 -24.438  21.261  1.00  0.00      WT1  H
+ATOM  10515  OH2 TIP3W6319      17.854 -19.991 -22.391  1.00  0.00      WT1  O
+ATOM  10516  H1  TIP3W6319      17.191 -20.192 -21.742  1.00  0.00      WT1  H
+ATOM  10517  H2  TIP3W6319      17.692 -19.031 -22.519  1.00  0.00      WT1  H
+ATOM  10518  OH2 TIP3W6321      14.173 -18.549  -9.953  1.00  0.00      WT1  O
+ATOM  10519  H1  TIP3W6321      14.668 -19.329  -9.894  1.00  0.00      WT1  H
+ATOM  10520  H2  TIP3W6321      14.317 -18.130  -9.100  1.00  0.00      WT1  H
+ATOM  10521  OH2 TIP3W6323      17.312  -1.288 -18.162  1.00  0.00      WT1  O
+ATOM  10522  H1  TIP3W6323      17.394  -2.221 -18.450  1.00  0.00      WT1  H
+ATOM  10523  H2  TIP3W6323      17.715  -1.179 -17.297  1.00  0.00      WT1  H
+ATOM  10524  OH2 TIP3W6324      16.990   8.693 -20.721  1.00  0.00      WT1  O
+ATOM  10525  H1  TIP3W6324      17.718   8.221 -20.304  1.00  0.00      WT1  H
+ATOM  10526  H2  TIP3W6324      17.257   8.755 -21.631  1.00  0.00      WT1  H
+ATOM  10527  OH2 TIP3W6325       4.909 -11.673  -7.135  1.00  0.00      WT1  O
+ATOM  10528  H1  TIP3W6325       5.032 -11.324  -6.260  1.00  0.00      WT1  H
+ATOM  10529  H2  TIP3W6325       3.960 -11.641  -7.223  1.00  0.00      WT1  H
+ATOM  10530  OH2 TIP3W6326      21.760  -0.095 -11.255  1.00  0.00      WT1  O
+ATOM  10531  H1  TIP3W6326      20.822   0.191 -11.206  1.00  0.00      WT1  H
+ATOM  10532  H2  TIP3W6326      21.691  -1.062 -11.319  1.00  0.00      WT1  H
+ATOM  10533  OH2 TIP3W6327      19.191 -16.310  -0.574  1.00  0.00      WT1  O
+ATOM  10534  H1  TIP3W6327      18.789 -15.395  -0.761  1.00  0.00      WT1  H
+ATOM  10535  H2  TIP3W6327      20.177 -16.149  -0.658  1.00  0.00      WT1  H
+ATOM  10536  OH2 TIP3W6330      18.824  -9.553   6.078  1.00  0.00      WT1  O
+ATOM  10537  H1  TIP3W6330      19.599  -9.213   6.410  1.00  0.00      WT1  H
+ATOM  10538  H2  TIP3W6330      18.693 -10.254   6.717  1.00  0.00      WT1  H
+ATOM  10539  OH2 TIP3W6331      19.418 -17.491   1.887  1.00  0.00      WT1  O
+ATOM  10540  H1  TIP3W6331      20.214 -17.870   1.531  1.00  0.00      WT1  H
+ATOM  10541  H2  TIP3W6331      18.865 -17.205   1.144  1.00  0.00      WT1  H
+ATOM  10542  OH2 TIP3W6333      11.490 -16.589  14.021  1.00  0.00      WT1  O
+ATOM  10543  H1  TIP3W6333      11.131 -16.825  14.843  1.00  0.00      WT1  H
+ATOM  10544  H2  TIP3W6333      12.431 -16.860  14.029  1.00  0.00      WT1  H
+ATOM  10545  OH2 TIP3W6334      20.568 -31.143   7.001  1.00  0.00      WT1  O
+ATOM  10546  H1  TIP3W6334      20.479 -31.708   6.225  1.00  0.00      WT1  H
+ATOM  10547  H2  TIP3W6334      19.910 -31.469   7.652  1.00  0.00      WT1  H
+ATOM  10548  OH2 TIP3W6336      13.220 -25.860  22.098  1.00  0.00      WT1  O
+ATOM  10549  H1  TIP3W6336      14.025 -25.568  22.450  1.00  0.00      WT1  H
+ATOM  10550  H2  TIP3W6336      13.547 -26.539  21.517  1.00  0.00      WT1  H
+ATOM  10551  OH2 TIP3W6341      15.329   7.152 -15.587  1.00  0.00      WT1  O
+ATOM  10552  H1  TIP3W6341      14.676   7.548 -15.021  1.00  0.00      WT1  H
+ATOM  10553  H2  TIP3W6341      15.284   7.790 -16.307  1.00  0.00      WT1  H
+ATOM  10554  OH2 TIP3W6345      16.814 -18.002 -19.535  1.00  0.00      WT1  O
+ATOM  10555  H1  TIP3W6345      17.212 -17.100 -19.370  1.00  0.00      WT1  H
+ATOM  10556  H2  TIP3W6345      17.492 -18.506 -19.091  1.00  0.00      WT1  H
+ATOM  10557  OH2 TIP3W6347      14.829  -3.958  -3.944  1.00  0.00      WT1  O
+ATOM  10558  H1  TIP3W6347      13.846  -4.147  -3.987  1.00  0.00      WT1  H
+ATOM  10559  H2  TIP3W6347      15.109  -3.998  -4.835  1.00  0.00      WT1  H
+ATOM  10560  OH2 TIP3W6348      15.679  -7.402 -10.947  1.00  0.00      WT1  O
+ATOM  10561  H1  TIP3W6348      16.307  -8.176 -11.303  1.00  0.00      WT1  H
+ATOM  10562  H2  TIP3W6348      14.820  -7.809 -10.821  1.00  0.00      WT1  H
+ATOM  10563  OH2 TIP3W6351      18.073  -3.729  -0.306  1.00  0.00      WT1  O
+ATOM  10564  H1  TIP3W6351      17.506  -3.529  -1.076  1.00  0.00      WT1  H
+ATOM  10565  H2  TIP3W6351      18.338  -2.836  -0.103  1.00  0.00      WT1  H
+ATOM  10566  OH2 TIP3W6352       9.884   0.159  -0.635  1.00  0.00      WT1  O
+ATOM  10567  H1  TIP3W6352       8.998   0.190  -1.102  1.00  0.00      WT1  H
+ATOM  10568  H2  TIP3W6352       9.610   0.003   0.339  1.00  0.00      WT1  H
+ATOM  10569  OH2 TIP3W6355      11.338   2.377  21.166  1.00  0.00      WT1  O
+ATOM  10570  H1  TIP3W6355      10.385   2.459  20.883  1.00  0.00      WT1  H
+ATOM  10571  H2  TIP3W6355      11.234   1.679  21.874  1.00  0.00      WT1  H
+ATOM  10572  OH2 TIP3W6356      10.844  -6.448  11.875  1.00  0.00      WT1  O
+ATOM  10573  H1  TIP3W6356      10.163  -7.075  12.056  1.00  0.00      WT1  H
+ATOM  10574  H2  TIP3W6356      10.862  -6.373  10.937  1.00  0.00      WT1  H
+ATOM  10575  OH2 TIP3W6357      21.734 -17.431 -17.344  1.00  0.00      WT1  O
+ATOM  10576  H1  TIP3W6357      22.219 -17.881 -18.071  1.00  0.00      WT1  H
+ATOM  10577  H2  TIP3W6357      22.294 -17.466 -16.586  1.00  0.00      WT1  H
+ATOM  10578  OH2 TIP3W6366      17.814  -4.100  -4.442  1.00  0.00      WT1  O
+ATOM  10579  H1  TIP3W6366      17.283  -4.012  -5.226  1.00  0.00      WT1  H
+ATOM  10580  H2  TIP3W6366      17.377  -3.756  -3.717  1.00  0.00      WT1  H
+ATOM  10581  OH2 TIP3W6370      13.831 -11.880   1.615  1.00  0.00      WT1  O
+ATOM  10582  H1  TIP3W6370      13.327 -11.324   2.324  1.00  0.00      WT1  H
+ATOM  10583  H2  TIP3W6370      13.969 -12.788   1.924  1.00  0.00      WT1  H
+ATOM  10584  OH2 TIP3W6375      20.023  -1.832  14.551  1.00  0.00      WT1  O
+ATOM  10585  H1  TIP3W6375      19.846  -0.926  14.686  1.00  0.00      WT1  H
+ATOM  10586  H2  TIP3W6375      19.233  -2.199  14.088  1.00  0.00      WT1  H
+ATOM  10587  OH2 TIP3W6376      19.142   0.200  21.619  1.00  0.00      WT1  O
+ATOM  10588  H1  TIP3W6376      19.433  -0.427  22.256  1.00  0.00      WT1  H
+ATOM  10589  H2  TIP3W6376      18.678   0.851  22.207  1.00  0.00      WT1  H
+ATOM  10590  OH2 TIP3W6381      12.802 -18.206 -20.322  1.00  0.00      WT1  O
+ATOM  10591  H1  TIP3W6381      13.236 -18.990 -20.608  1.00  0.00      WT1  H
+ATOM  10592  H2  TIP3W6381      13.097 -17.524 -20.942  1.00  0.00      WT1  H
+ATOM  10593  OH2 TIP3W6390      21.032 -11.035 -11.755  1.00  0.00      WT1  O
+ATOM  10594  H1  TIP3W6390      20.137 -11.046 -12.057  1.00  0.00      WT1  H
+ATOM  10595  H2  TIP3W6390      20.996 -11.053 -10.740  1.00  0.00      WT1  H
+ATOM  10596  OH2 TIP3W6391      20.259  -1.890   6.047  1.00  0.00      WT1  O
+ATOM  10597  H1  TIP3W6391      20.226  -2.371   5.193  1.00  0.00      WT1  H
+ATOM  10598  H2  TIP3W6391      19.369  -1.436   6.053  1.00  0.00      WT1  H
+ATOM  10599  OH2 TIP3W6395      22.274  -2.330   7.806  1.00  0.00      WT1  O
+ATOM  10600  H1  TIP3W6395      21.633  -1.862   7.251  1.00  0.00      WT1  H
+ATOM  10601  H2  TIP3W6395      22.222  -1.784   8.610  1.00  0.00      WT1  H
+ATOM  10602  OH2 TIP3W6396      20.961  -1.256  10.085  1.00  0.00      WT1  O
+ATOM  10603  H1  TIP3W6396      20.015  -1.023  10.156  1.00  0.00      WT1  H
+ATOM  10604  H2  TIP3W6396      21.391  -0.473  10.358  1.00  0.00      WT1  H
+ATOM  10605  OH2 TIP3W6398      19.318   4.331  14.642  1.00  0.00      WT1  O
+ATOM  10606  H1  TIP3W6398      18.668   5.064  14.846  1.00  0.00      WT1  H
+ATOM  10607  H2  TIP3W6398      20.116   4.598  15.093  1.00  0.00      WT1  H
+ATOM  10608  OH2 TIP3W6399      22.075  13.181  21.072  1.00  0.00      WT1  O
+ATOM  10609  H1  TIP3W6399      21.432  12.517  20.707  1.00  0.00      WT1  H
+ATOM  10610  H2  TIP3W6399      22.248  13.753  20.347  1.00  0.00      WT1  H
+ATOM  10611  OH2 TIP3W6404      12.041   7.070 -22.165  1.00  0.00      WT1  O
+ATOM  10612  H1  TIP3W6404      12.948   7.269 -21.793  1.00  0.00      WT1  H
+ATOM  10613  H2  TIP3W6404      12.070   7.451 -23.066  1.00  0.00      WT1  H
+ATOM  10614  OH2 TIP3W6407      19.631   2.304 -17.905  1.00  0.00      WT1  O
+ATOM  10615  H1  TIP3W6407      20.415   2.811 -17.457  1.00  0.00      WT1  H
+ATOM  10616  H2  TIP3W6407      19.548   1.482 -17.452  1.00  0.00      WT1  H
+ATOM  10617  OH2 TIP3W6408      18.586   3.692 -11.930  1.00  0.00      WT1  O
+ATOM  10618  H1  TIP3W6408      18.041   2.884 -12.124  1.00  0.00      WT1  H
+ATOM  10619  H2  TIP3W6408      17.954   4.233 -11.431  1.00  0.00      WT1  H
+ATOM  10620  OH2 TIP3W6409      17.849   6.177 -16.029  1.00  0.00      WT1  O
+ATOM  10621  H1  TIP3W6409      16.992   6.437 -15.603  1.00  0.00      WT1  H
+ATOM  10622  H2  TIP3W6409      17.609   5.624 -16.776  1.00  0.00      WT1  H
+ATOM  10623  OH2 TIP3W6414      13.400   9.947   7.294  1.00  0.00      WT1  O
+ATOM  10624  H1  TIP3W6414      14.339   9.978   7.558  1.00  0.00      WT1  H
+ATOM  10625  H2  TIP3W6414      13.438   9.432   6.466  1.00  0.00      WT1  H
+ATOM  10626  OH2 TIP3W6417      13.513  -1.366  -2.654  1.00  0.00      WT1  O
+ATOM  10627  H1  TIP3W6417      13.267  -1.863  -3.441  1.00  0.00      WT1  H
+ATOM  10628  H2  TIP3W6417      12.811  -1.444  -2.026  1.00  0.00      WT1  H
+ATOM  10629  OH2 TIP3W6424      19.948 -11.625  22.344  1.00  0.00      WT1  O
+ATOM  10630  H1  TIP3W6424      19.067 -11.324  22.541  1.00  0.00      WT1  H
+ATOM  10631  H2  TIP3W6424      20.302 -11.855  23.201  1.00  0.00      WT1  H
+ATOM  10632  OH2 TIP3W6425      12.120   1.184 -21.648  1.00  0.00      WT1  O
+ATOM  10633  H1  TIP3W6425      12.415   0.691 -20.844  1.00  0.00      WT1  H
+ATOM  10634  H2  TIP3W6425      11.211   1.418 -21.400  1.00  0.00      WT1  H
+ATOM  10635  OH2 TIP3W6428      18.453  -2.774 -20.523  1.00  0.00      WT1  O
+ATOM  10636  H1  TIP3W6428      18.323  -3.603 -20.036  1.00  0.00      WT1  H
+ATOM  10637  H2  TIP3W6428      19.408  -2.736 -20.466  1.00  0.00      WT1  H
+ATOM  10638  OH2 TIP3W6429      13.528  -3.880 -13.724  1.00  0.00      WT1  O
+ATOM  10639  H1  TIP3W6429      13.999  -4.065 -12.913  1.00  0.00      WT1  H
+ATOM  10640  H2  TIP3W6429      14.101  -4.004 -14.470  1.00  0.00      WT1  H
+ATOM  10641  OH2 TIP3W6431      11.069  21.162  -2.438  1.00  0.00      WT1  O
+ATOM  10642  H1  TIP3W6431      11.498  20.915  -3.274  1.00  0.00      WT1  H
+ATOM  10643  H2  TIP3W6431      11.446  22.039  -2.225  1.00  0.00      WT1  H
+ATOM  10644  OH2 TIP3W6433      10.554  19.814 -12.896  1.00  0.00      WT1  O
+ATOM  10645  H1  TIP3W6433      10.126  20.380 -12.255  1.00  0.00      WT1  H
+ATOM  10646  H2  TIP3W6433      11.439  19.592 -12.527  1.00  0.00      WT1  H
+ATOM  10647  OH2 TIP3W6436      11.940   7.774  -5.167  1.00  0.00      WT1  O
+ATOM  10648  H1  TIP3W6436      12.539   7.115  -4.781  1.00  0.00      WT1  H
+ATOM  10649  H2  TIP3W6436      11.412   7.396  -5.904  1.00  0.00      WT1  H
+ATOM  10650  OH2 TIP3W6439      13.524  -0.059   9.229  1.00  0.00      WT1  O
+ATOM  10651  H1  TIP3W6439      13.782  -0.270   8.318  1.00  0.00      WT1  H
+ATOM  10652  H2  TIP3W6439      13.465  -0.933   9.679  1.00  0.00      WT1  H
+ATOM  10653  OH2 TIP3W6440      20.605   4.528  19.037  1.00  0.00      WT1  O
+ATOM  10654  H1  TIP3W6440      20.595   4.026  19.921  1.00  0.00      WT1  H
+ATOM  10655  H2  TIP3W6440      19.711   4.782  18.925  1.00  0.00      WT1  H
+ATOM  10656  OH2 TIP3W6444      18.997  12.437 -22.769  1.00  0.00      WT1  O
+ATOM  10657  H1  TIP3W6444      18.818  11.622 -22.330  1.00  0.00      WT1  H
+ATOM  10658  H2  TIP3W6444      18.488  13.033 -22.282  1.00  0.00      WT1  H
+ATOM  10659  OH2 TIP3W6445       9.604  10.379  17.145  1.00  0.00      WT1  O
+ATOM  10660  H1  TIP3W6445       9.999  11.274  17.117  1.00  0.00      WT1  H
+ATOM  10661  H2  TIP3W6445       8.740  10.451  16.693  1.00  0.00      WT1  H
+ATOM  10662  OH2 TIP3W6448       9.978  10.114 -21.035  1.00  0.00      WT1  O
+ATOM  10663  H1  TIP3W6448      10.693   9.956 -21.671  1.00  0.00      WT1  H
+ATOM  10664  H2  TIP3W6448       9.417  10.762 -21.597  1.00  0.00      WT1  H
+ATOM  10665  OH2 TIP3W6451      12.868  19.287 -21.920  1.00  0.00      WT1  O
+ATOM  10666  H1  TIP3W6451      13.395  19.783 -21.275  1.00  0.00      WT1  H
+ATOM  10667  H2  TIP3W6451      13.417  18.506 -22.015  1.00  0.00      WT1  H
+ATOM  10668  OH2 TIP3W6452      19.336   9.692 -15.374  1.00  0.00      WT1  O
+ATOM  10669  H1  TIP3W6452      19.242   9.993 -16.335  1.00  0.00      WT1  H
+ATOM  10670  H2  TIP3W6452      19.471  10.547 -14.893  1.00  0.00      WT1  H
+ATOM  10671  OH2 TIP3W6456      10.878   0.801   2.414  1.00  0.00      WT1  O
+ATOM  10672  H1  TIP3W6456      10.485  -0.083   2.346  1.00  0.00      WT1  H
+ATOM  10673  H2  TIP3W6456      10.124   1.336   2.143  1.00  0.00      WT1  H
+ATOM  10674  OH2 TIP3W6458      21.004  15.374  12.535  1.00  0.00      WT1  O
+ATOM  10675  H1  TIP3W6458      20.385  15.411  13.274  1.00  0.00      WT1  H
+ATOM  10676  H2  TIP3W6458      21.066  16.346  12.283  1.00  0.00      WT1  H
+ATOM  10677  OH2 TIP3W6459      20.971   8.306  15.899  1.00  0.00      WT1  O
+ATOM  10678  H1  TIP3W6459      21.061   8.209  16.850  1.00  0.00      WT1  H
+ATOM  10679  H2  TIP3W6459      20.248   7.729  15.661  1.00  0.00      WT1  H
+ATOM  10680  OH2 TIP3W6460      14.700  15.322  19.921  1.00  0.00      WT1  O
+ATOM  10681  H1  TIP3W6460      14.786  15.619  20.844  1.00  0.00      WT1  H
+ATOM  10682  H2  TIP3W6460      15.601  15.431  19.624  1.00  0.00      WT1  H
+ATOM  10683  OH2 TIP3W6474      14.887  18.559 -13.846  1.00  0.00      WT1  O
+ATOM  10684  H1  TIP3W6474      14.983  17.575 -14.027  1.00  0.00      WT1  H
+ATOM  10685  H2  TIP3W6474      14.295  18.892 -14.580  1.00  0.00      WT1  H
+ATOM  10686  OH2 TIP3W6476      12.323  24.669  -8.982  1.00  0.00      WT1  O
+ATOM  10687  H1  TIP3W6476      13.194  24.725  -8.522  1.00  0.00      WT1  H
+ATOM  10688  H2  TIP3W6476      12.404  23.915  -9.586  1.00  0.00      WT1  H
+ATOM  10689  OH2 TIP3W6477      11.919  14.130  14.229  1.00  0.00      WT1  O
+ATOM  10690  H1  TIP3W6477      12.776  13.838  14.472  1.00  0.00      WT1  H
+ATOM  10691  H2  TIP3W6477      12.069  14.474  13.351  1.00  0.00      WT1  H
+ATOM  10692  OH2 TIP3W6479     -20.270  18.881   9.486  1.00  0.00      WT1  O
+ATOM  10693  H1  TIP3W6479     -19.575  19.500   9.245  1.00  0.00      WT1  H
+ATOM  10694  H2  TIP3W6479     -20.003  17.994   9.111  1.00  0.00      WT1  H
+ATOM  10695  OH2 TIP3W6483      15.711   2.982  10.603  1.00  0.00      WT1  O
+ATOM  10696  H1  TIP3W6483      15.575   3.932  10.931  1.00  0.00      WT1  H
+ATOM  10697  H2  TIP3W6483      16.230   2.572  11.312  1.00  0.00      WT1  H
+ATOM  10698  OH2 TIP3W6491      16.621   9.693  -7.729  1.00  0.00      WT1  O
+ATOM  10699  H1  TIP3W6491      16.518  10.594  -7.972  1.00  0.00      WT1  H
+ATOM  10700  H2  TIP3W6491      17.111   9.298  -8.477  1.00  0.00      WT1  H
+ATOM  10701  OH2 TIP3W6492       7.615  -4.011  -8.942  1.00  0.00      WT1  O
+ATOM  10702  H1  TIP3W6492       7.204  -3.201  -8.552  1.00  0.00      WT1  H
+ATOM  10703  H2  TIP3W6492       7.721  -4.569  -8.159  1.00  0.00      WT1  H
+ATOM  10704  OH2 TIP3W6493      10.780  19.706 -15.791  1.00  0.00      WT1  O
+ATOM  10705  H1  TIP3W6493      10.680  19.827 -14.831  1.00  0.00      WT1  H
+ATOM  10706  H2  TIP3W6493       9.887  19.585 -16.141  1.00  0.00      WT1  H
+ATOM  10707  OH2 TIP3W6499      13.240  -3.879  -6.365  1.00  0.00      WT1  O
+ATOM  10708  H1  TIP3W6499      12.960  -4.844  -6.177  1.00  0.00      WT1  H
+ATOM  10709  H2  TIP3W6499      12.639  -3.602  -7.073  1.00  0.00      WT1  H
+ATOM  10710  OH2 TIP3W6502      15.443   5.817  10.792  1.00  0.00      WT1  O
+ATOM  10711  H1  TIP3W6502      16.358   5.990  11.183  1.00  0.00      WT1  H
+ATOM  10712  H2  TIP3W6502      15.399   6.399  10.023  1.00  0.00      WT1  H
+ATOM  10713  OH2 TIP3W6504       8.426  19.565  19.430  1.00  0.00      WT1  O
+ATOM  10714  H1  TIP3W6504       8.603  20.331  19.956  1.00  0.00      WT1  H
+ATOM  10715  H2  TIP3W6504       8.929  19.808  18.618  1.00  0.00      WT1  H
+ATOM  10716  OH2 TIP3W6505      13.639   7.593  16.129  1.00  0.00      WT1  O
+ATOM  10717  H1  TIP3W6505      14.425   7.485  16.772  1.00  0.00      WT1  H
+ATOM  10718  H2  TIP3W6505      12.976   7.883  16.775  1.00  0.00      WT1  H
+ATOM  10719  OH2 TIP3W6513      19.720  27.368 -15.116  1.00  0.00      WT1  O
+ATOM  10720  H1  TIP3W6513      19.761  28.110 -14.550  1.00  0.00      WT1  H
+ATOM  10721  H2  TIP3W6513      18.899  26.931 -14.819  1.00  0.00      WT1  H
+ATOM  10722  OH2 TIP3W6516      17.744  25.085  -6.628  1.00  0.00      WT1  O
+ATOM  10723  H1  TIP3W6516      17.385  25.912  -6.999  1.00  0.00      WT1  H
+ATOM  10724  H2  TIP3W6516      18.310  25.455  -5.996  1.00  0.00      WT1  H
+ATOM  10725  OH2 TIP3W6518      19.822   1.994  12.506  1.00  0.00      WT1  O
+ATOM  10726  H1  TIP3W6518      20.678   2.550  12.456  1.00  0.00      WT1  H
+ATOM  10727  H2  TIP3W6518      19.691   1.909  13.483  1.00  0.00      WT1  H
+ATOM  10728  OH2 TIP3W6519      19.954   5.621 -14.052  1.00  0.00      WT1  O
+ATOM  10729  H1  TIP3W6519      19.490   4.812 -13.714  1.00  0.00      WT1  H
+ATOM  10730  H2  TIP3W6519      19.248   6.036 -14.632  1.00  0.00      WT1  H
+ATOM  10731  OH2 TIP3W6525      22.300  17.807  20.093  1.00  0.00      WT1  O
+ATOM  10732  H1  TIP3W6525      21.465  17.915  20.548  1.00  0.00      WT1  H
+ATOM  10733  H2  TIP3W6525      22.383  18.671  19.595  1.00  0.00      WT1  H
+ATOM  10734  OH2 TIP3W6526      21.336  22.315  13.731  1.00  0.00      WT1  O
+ATOM  10735  H1  TIP3W6526      20.456  22.816  13.717  1.00  0.00      WT1  H
+ATOM  10736  H2  TIP3W6526      21.603  22.246  14.729  1.00  0.00      WT1  H
+ATOM  10737  OH2 TIP3W6533      15.054  25.430 -17.780  1.00  0.00      WT1  O
+ATOM  10738  H1  TIP3W6533      15.074  25.406 -16.790  1.00  0.00      WT1  H
+ATOM  10739  H2  TIP3W6533      15.119  26.348 -18.128  1.00  0.00      WT1  H
+ATOM  10740  OH2 TIP3W6539      11.361  18.711  17.029  1.00  0.00      WT1  O
+ATOM  10741  H1  TIP3W6539      11.591  17.836  17.371  1.00  0.00      WT1  H
+ATOM  10742  H2  TIP3W6539      10.407  18.700  16.849  1.00  0.00      WT1  H
+ATOM  10743  OH2 TIP3W6545      22.313  15.217  18.963  1.00  0.00      WT1  O
+ATOM  10744  H1  TIP3W6545      22.065  16.031  19.430  1.00  0.00      WT1  H
+ATOM  10745  H2  TIP3W6545      21.815  15.176  18.130  1.00  0.00      WT1  H
+ATOM  10746  OH2 TIP3W6547      20.903   0.093  19.228  1.00  0.00      WT1  O
+ATOM  10747  H1  TIP3W6547      20.255   0.260  19.916  1.00  0.00      WT1  H
+ATOM  10748  H2  TIP3W6547      20.510  -0.666  18.766  1.00  0.00      WT1  H
+ATOM  10749  OH2 TIP3W6551      14.452 -25.163 -21.512  1.00  0.00      WT1  O
+ATOM  10750  H1  TIP3W6551      13.470 -25.121 -21.337  1.00  0.00      WT1  H
+ATOM  10751  H2  TIP3W6551      14.846 -25.706 -20.749  1.00  0.00      WT1  H
+ATOM  10752  OH2 TIP3W6552       5.785  18.986 -19.467  1.00  0.00      WT1  O
+ATOM  10753  H1  TIP3W6552       6.340  18.898 -20.197  1.00  0.00      WT1  H
+ATOM  10754  H2  TIP3W6552       5.532  18.050 -19.271  1.00  0.00      WT1  H
+ATOM  10755  OH2 TIP3W6554      20.779  15.656  16.792  1.00  0.00      WT1  O
+ATOM  10756  H1  TIP3W6554      19.925  15.164  16.858  1.00  0.00      WT1  H
+ATOM  10757  H2  TIP3W6554      20.621  16.566  17.109  1.00  0.00      WT1  H
+ATOM  10758  OH2 TIP3W6556       8.501  29.036 -19.446  1.00  0.00      WT1  O
+ATOM  10759  H1  TIP3W6556       9.427  28.948 -19.117  1.00  0.00      WT1  H
+ATOM  10760  H2  TIP3W6556       7.920  29.116 -18.700  1.00  0.00      WT1  H
+ATOM  10761  OH2 TIP3W6557      15.566  26.261   5.316  1.00  0.00      WT1  O
+ATOM  10762  H1  TIP3W6557      15.772  26.935   4.564  1.00  0.00      WT1  H
+ATOM  10763  H2  TIP3W6557      16.309  26.397   5.914  1.00  0.00      WT1  H
+ATOM  10764  OH2 TIP3W6558       7.254  28.941   1.043  1.00  0.00      WT1  O
+ATOM  10765  H1  TIP3W6558       7.440  28.893   1.981  1.00  0.00      WT1  H
+ATOM  10766  H2  TIP3W6558       7.094  28.004   0.734  1.00  0.00      WT1  H
+ATOM  10767  OH2 TIP3W6561      17.647 -28.785  11.133  1.00  0.00      WT1  O
+ATOM  10768  H1  TIP3W6561      17.623 -28.439  12.015  1.00  0.00      WT1  H
+ATOM  10769  H2  TIP3W6561      18.448 -28.456  10.810  1.00  0.00      WT1  H
+ATOM  10770  OH2 TIP3W6562      18.600  24.268   7.797  1.00  0.00      WT1  O
+ATOM  10771  H1  TIP3W6562      17.891  23.554   7.960  1.00  0.00      WT1  H
+ATOM  10772  H2  TIP3W6562      19.443  23.733   7.647  1.00  0.00      WT1  H
+ATOM  10773  OH2 TIP3W6568       9.708  24.712  12.605  1.00  0.00      WT1  O
+ATOM  10774  H1  TIP3W6568       8.900  24.266  12.777  1.00  0.00      WT1  H
+ATOM  10775  H2  TIP3W6568       9.638  24.962  11.729  1.00  0.00      WT1  H
+ATOM  10776  OH2 TIP3W6575      14.099 -25.472 -13.436  1.00  0.00      WT1  O
+ATOM  10777  H1  TIP3W6575      13.278 -24.988 -13.411  1.00  0.00      WT1  H
+ATOM  10778  H2  TIP3W6575      14.754 -24.821 -13.228  1.00  0.00      WT1  H
+ATOM  10779  OH2 TIP3W6577      16.081 -29.469  -4.571  1.00  0.00      WT1  O
+ATOM  10780  H1  TIP3W6577      15.475 -28.912  -5.128  1.00  0.00      WT1  H
+ATOM  10781  H2  TIP3W6577      15.638 -29.450  -3.696  1.00  0.00      WT1  H
+ATOM  10782  OH2 TIP3W6578      15.471 -28.293   0.451  1.00  0.00      WT1  O
+ATOM  10783  H1  TIP3W6578      14.588 -28.628   0.135  1.00  0.00      WT1  H
+ATOM  10784  H2  TIP3W6578      15.903 -29.046   0.965  1.00  0.00      WT1  H
+ATOM  10785  OH2 TIP3W6582      21.542  27.162  12.652  1.00  0.00      WT1  O
+ATOM  10786  H1  TIP3W6582      21.763  26.781  13.551  1.00  0.00      WT1  H
+ATOM  10787  H2  TIP3W6582      22.019  26.621  12.022  1.00  0.00      WT1  H
+ATOM  10788  OH2 TIP3W6583       2.845 -27.187   2.839  1.00  0.00      WT1  O
+ATOM  10789  H1  TIP3W6583       3.100 -26.290   2.477  1.00  0.00      WT1  H
+ATOM  10790  H2  TIP3W6583       3.069 -27.141   3.784  1.00  0.00      WT1  H
+ATOM  10791  OH2 TIP3W6597      14.348 -30.785 -15.361  1.00  0.00      WT1  O
+ATOM  10792  H1  TIP3W6597      13.585 -31.156 -15.814  1.00  0.00      WT1  H
+ATOM  10793  H2  TIP3W6597      13.992 -30.366 -14.555  1.00  0.00      WT1  H
+ATOM  10794  OH2 TIP3W6598      15.135  21.019  -5.958  1.00  0.00      WT1  O
+ATOM  10795  H1  TIP3W6598      15.673  20.490  -6.633  1.00  0.00      WT1  H
+ATOM  10796  H2  TIP3W6598      15.789  21.505  -5.443  1.00  0.00      WT1  H
+ATOM  10797  OH2 TIP3W6602      20.043 -12.018  -5.417  1.00  0.00      WT1  O
+ATOM  10798  H1  TIP3W6602      20.547 -12.786  -5.631  1.00  0.00      WT1  H
+ATOM  10799  H2  TIP3W6602      20.373 -11.383  -6.014  1.00  0.00      WT1  H
+ATOM  10800  OH2 TIP3W6603      16.099 -20.010  -6.157  1.00  0.00      WT1  O
+ATOM  10801  H1  TIP3W6603      15.307 -19.612  -6.554  1.00  0.00      WT1  H
+ATOM  10802  H2  TIP3W6603      16.170 -20.844  -6.612  1.00  0.00      WT1  H
+ATOM  10803  OH2 TIP3W6605       1.476  31.874   0.456  1.00  0.00      WT1  O
+ATOM  10804  H1  TIP3W6605       2.411  31.582   0.742  1.00  0.00      WT1  H
+ATOM  10805  H2  TIP3W6605       1.054  31.800   1.260  1.00  0.00      WT1  H
+ATOM  10806  OH2 TIP3W6612      15.848  25.898  18.220  1.00  0.00      WT1  O
+ATOM  10807  H1  TIP3W6612      15.771  26.558  18.892  1.00  0.00      WT1  H
+ATOM  10808  H2  TIP3W6612      16.520  26.251  17.655  1.00  0.00      WT1  H
+ATOM  10809  OH2 TIP3W6614      14.795 -30.474  21.298  1.00  0.00      WT1  O
+ATOM  10810  H1  TIP3W6614      15.063 -30.119  20.460  1.00  0.00      WT1  H
+ATOM  10811  H2  TIP3W6614      15.612 -30.601  21.798  1.00  0.00      WT1  H
+ATOM  10812  OH2 TIP3W6615      19.175 -29.629 -18.887  1.00  0.00      WT1  O
+ATOM  10813  H1  TIP3W6615      19.446 -29.925 -19.737  1.00  0.00      WT1  H
+ATOM  10814  H2  TIP3W6615      19.422 -30.343 -18.276  1.00  0.00      WT1  H
+ATOM  10815  OH2 TIP3W6623      13.319  -9.118 -11.017  1.00  0.00      WT1  O
+ATOM  10816  H1  TIP3W6623      12.819  -9.954 -10.931  1.00  0.00      WT1  H
+ATOM  10817  H2  TIP3W6623      13.513  -9.107 -11.987  1.00  0.00      WT1  H
+ATOM  10818  OH2 TIP3W6624      16.950  26.816  10.672  1.00  0.00      WT1  O
+ATOM  10819  H1  TIP3W6624      17.352  27.549  10.116  1.00  0.00      WT1  H
+ATOM  10820  H2  TIP3W6624      16.796  27.249  11.475  1.00  0.00      WT1  H
+ATOM  10821  OH2 TIP3W6626       8.197  21.768  21.280  1.00  0.00      WT1  O
+ATOM  10822  H1  TIP3W6626       7.505  22.384  20.944  1.00  0.00      WT1  H
+ATOM  10823  H2  TIP3W6626       7.670  21.076  21.718  1.00  0.00      WT1  H
+ATOM  10824  OH2 TIP3W6628     -21.437 -18.382  19.222  1.00  0.00      WT1  O
+ATOM  10825  H1  TIP3W6628     -21.450 -18.501  20.164  1.00  0.00      WT1  H
+ATOM  10826  H2  TIP3W6628     -22.070 -17.741  19.017  1.00  0.00      WT1  H
+ATOM  10827  OH2 TIP3W6631      18.946  28.013  21.011  1.00  0.00      WT1  O
+ATOM  10828  H1  TIP3W6631      19.305  28.088  21.912  1.00  0.00      WT1  H
+ATOM  10829  H2  TIP3W6631      18.085  28.419  21.163  1.00  0.00      WT1  H
+ATOM  10830  OH2 TIP3W6642      20.913  22.016 -12.022  1.00  0.00      WT1  O
+ATOM  10831  H1  TIP3W6642      21.334  21.121 -12.031  1.00  0.00      WT1  H
+ATOM  10832  H2  TIP3W6642      21.350  22.426 -11.303  1.00  0.00      WT1  H
+ATOM  10833  OH2 TIP3W6644      21.822 -16.061  10.228  1.00  0.00      WT1  O
+ATOM  10834  H1  TIP3W6644      22.117 -16.556  10.972  1.00  0.00      WT1  H
+ATOM  10835  H2  TIP3W6644      22.260 -16.574   9.510  1.00  0.00      WT1  H
+ATOM  10836  OH2 TIP3W6650     -18.395 -27.644  21.285  1.00  0.00      WT1  O
+ATOM  10837  H1  TIP3W6650     -17.533 -27.214  21.444  1.00  0.00      WT1  H
+ATOM  10838  H2  TIP3W6650     -18.423 -27.772  20.339  1.00  0.00      WT1  H
+ATOM  10839  OH2 TIP3W6657      20.615 -25.163  20.635  1.00  0.00      WT1  O
+ATOM  10840  H1  TIP3W6657      20.880 -25.910  21.236  1.00  0.00      WT1  H
+ATOM  10841  H2  TIP3W6657      21.013 -25.389  19.825  1.00  0.00      WT1  H
+ATOM  10842  OH2 TIP3W6660      18.454  -8.468  -9.342  1.00  0.00      WT1  O
+ATOM  10843  H1  TIP3W6660      19.240  -8.182  -9.845  1.00  0.00      WT1  H
+ATOM  10844  H2  TIP3W6660      17.890  -8.778 -10.070  1.00  0.00      WT1  H
+ATOM  10845  OH2 TIP3W6661      14.002 -14.170 -17.889  1.00  0.00      WT1  O
+ATOM  10846  H1  TIP3W6661      13.553 -14.004 -18.715  1.00  0.00      WT1  H
+ATOM  10847  H2  TIP3W6661      13.929 -15.128 -17.829  1.00  0.00      WT1  H
+ATOM  10848  OH2 TIP3W6663      14.128 -22.477   6.442  1.00  0.00      WT1  O
+ATOM  10849  H1  TIP3W6663      14.550 -21.592   6.540  1.00  0.00      WT1  H
+ATOM  10850  H2  TIP3W6663      14.029 -22.520   5.485  1.00  0.00      WT1  H
+ATOM  10851  OH2 TIP3W6664      19.480 -16.192  -3.768  1.00  0.00      WT1  O
+ATOM  10852  H1  TIP3W6664      18.760 -16.668  -4.147  1.00  0.00      WT1  H
+ATOM  10853  H2  TIP3W6664      19.003 -15.420  -3.473  1.00  0.00      WT1  H
+ATOM  10854  OH2 TIP3W6667      12.409 -30.222  15.351  1.00  0.00      WT1  O
+ATOM  10855  H1  TIP3W6667      11.755 -30.587  14.722  1.00  0.00      WT1  H
+ATOM  10856  H2  TIP3W6667      11.876 -29.475  15.755  1.00  0.00      WT1  H
+ATOM  10857  OH2 TIP3W6669      13.249 -25.481   8.951  1.00  0.00      WT1  O
+ATOM  10858  H1  TIP3W6669      14.050 -25.809   8.422  1.00  0.00      WT1  H
+ATOM  10859  H2  TIP3W6669      13.048 -26.297   9.535  1.00  0.00      WT1  H
+ATOM  10860  OH2 TIP3W6671     -21.689 -19.594  -2.254  1.00  0.00      WT1  O
+ATOM  10861  H1  TIP3W6671     -21.352 -18.830  -1.705  1.00  0.00      WT1  H
+ATOM  10862  H2  TIP3W6671     -21.476 -20.324  -1.752  1.00  0.00      WT1  H
+ATOM  10863  OH2 TIP3W6672      10.099 -22.967  11.685  1.00  0.00      WT1  O
+ATOM  10864  H1  TIP3W6672       9.461 -23.482  11.129  1.00  0.00      WT1  H
+ATOM  10865  H2  TIP3W6672      10.695 -22.608  11.011  1.00  0.00      WT1  H
+ATOM  10866  OH2 TIP3W6679      22.155 -20.453 -17.139  1.00  0.00      WT1  O
+ATOM  10867  H1  TIP3W6679      22.443 -19.926 -17.913  1.00  0.00      WT1  H
+ATOM  10868  H2  TIP3W6679      21.549 -19.807 -16.785  1.00  0.00      WT1  H
+ATOM  10869  OH2 TIP3W6681      14.040 -11.457 -21.409  1.00  0.00      WT1  O
+ATOM  10870  H1  TIP3W6681      13.805 -10.533 -21.083  1.00  0.00      WT1  H
+ATOM  10871  H2  TIP3W6681      14.505 -11.842 -20.608  1.00  0.00      WT1  H
+ATOM  10872  OH2 TIP3W6683      20.207 -21.997   8.637  1.00  0.00      WT1  O
+ATOM  10873  H1  TIP3W6683      20.653 -22.524   7.947  1.00  0.00      WT1  H
+ATOM  10874  H2  TIP3W6683      19.356 -22.443   8.646  1.00  0.00      WT1  H
+ATOM  10875  OH2 TIP3W6684       5.326 -21.434 -19.122  1.00  0.00      WT1  O
+ATOM  10876  H1  TIP3W6684       4.384 -21.717 -19.119  1.00  0.00      WT1  H
+ATOM  10877  H2  TIP3W6684       5.200 -20.466 -19.259  1.00  0.00      WT1  H
+ATOM  10878  OH2 TIP3W6693      11.527 -22.560  17.587  1.00  0.00      WT1  O
+ATOM  10879  H1  TIP3W6693      11.643 -23.470  17.332  1.00  0.00      WT1  H
+ATOM  10880  H2  TIP3W6693      10.535 -22.468  17.466  1.00  0.00      WT1  H
+ATOM  10881  OH2 TIP3W6698      19.065 -18.892 -17.953  1.00  0.00      WT1  O
+ATOM  10882  H1  TIP3W6698      19.663 -18.538 -17.203  1.00  0.00      WT1  H
+ATOM  10883  H2  TIP3W6698      18.594 -19.659 -17.633  1.00  0.00      WT1  H
+ATOM  10884  OH2 TIP3W6703      11.822 -19.884  -9.526  1.00  0.00      WT1  O
+ATOM  10885  H1  TIP3W6703      11.431 -19.096  -9.236  1.00  0.00      WT1  H
+ATOM  10886  H2  TIP3W6703      12.721 -19.527  -9.824  1.00  0.00      WT1  H
+ATOM  10887  OH2 TIP3W6705      11.658 -10.258  -5.331  1.00  0.00      WT1  O
+ATOM  10888  H1  TIP3W6705      12.325 -10.296  -4.625  1.00  0.00      WT1  H
+ATOM  10889  H2  TIP3W6705      12.160 -10.495  -6.104  1.00  0.00      WT1  H
+ATOM  10890  OH2 TIP3W6707      12.761 -27.679   6.578  1.00  0.00      WT1  O
+ATOM  10891  H1  TIP3W6707      13.342 -27.079   6.089  1.00  0.00      WT1  H
+ATOM  10892  H2  TIP3W6707      13.240 -28.474   6.500  1.00  0.00      WT1  H
+ATOM  10893  OH2 TIP3W6708      18.823 -10.369   0.522  1.00  0.00      WT1  O
+ATOM  10894  H1  TIP3W6708      17.922 -10.107   0.870  1.00  0.00      WT1  H
+ATOM  10895  H2  TIP3W6708      19.221 -10.744   1.288  1.00  0.00      WT1  H
+ATOM  10896  OH2 TIP3W6717      13.592 -15.475  20.983  1.00  0.00      WT1  O
+ATOM  10897  H1  TIP3W6717      13.757 -14.692  21.504  1.00  0.00      WT1  H
+ATOM  10898  H2  TIP3W6717      12.622 -15.451  21.018  1.00  0.00      WT1  H
+ATOM  10899  OH2 TIP3W6721      17.142 -13.321 -15.288  1.00  0.00      WT1  O
+ATOM  10900  H1  TIP3W6721      17.970 -13.042 -15.776  1.00  0.00      WT1  H
+ATOM  10901  H2  TIP3W6721      17.212 -14.282 -15.309  1.00  0.00      WT1  H
+ATOM  10902  OH2 TIP3W6722      19.225  -1.228  -3.893  1.00  0.00      WT1  O
+ATOM  10903  H1  TIP3W6722      19.992  -0.798  -4.317  1.00  0.00      WT1  H
+ATOM  10904  H2  TIP3W6722      18.911  -1.755  -4.537  1.00  0.00      WT1  H
+ATOM  10905  OH2 TIP3W6725      17.313 -27.440  -1.526  1.00  0.00      WT1  O
+ATOM  10906  H1  TIP3W6725      16.709 -27.979  -1.061  1.00  0.00      WT1  H
+ATOM  10907  H2  TIP3W6725      17.680 -26.912  -0.826  1.00  0.00      WT1  H
+ATOM  10908  OH2 TIP3W6726      -4.573 -15.795  -4.328  1.00  0.00      WT1  O
+ATOM  10909  H1  TIP3W6726      -3.625 -15.644  -4.324  1.00  0.00      WT1  H
+ATOM  10910  H2  TIP3W6726      -4.683 -16.555  -4.961  1.00  0.00      WT1  H
+ATOM  10911  OH2 TIP3W6727      18.568 -28.572  -6.516  1.00  0.00      WT1  O
+ATOM  10912  H1  TIP3W6727      18.545 -27.838  -5.969  1.00  0.00      WT1  H
+ATOM  10913  H2  TIP3W6727      19.117 -29.258  -6.032  1.00  0.00      WT1  H
+ATOM  10914  OH2 TIP3W6729      20.944 -11.152  -1.137  1.00  0.00      WT1  O
+ATOM  10915  H1  TIP3W6729      20.091 -10.745  -0.760  1.00  0.00      WT1  H
+ATOM  10916  H2  TIP3W6729      20.952 -10.843  -2.037  1.00  0.00      WT1  H
+ATOM  10917  OH2 TIP3W6730      20.434 -18.686  -3.012  1.00  0.00      WT1  O
+ATOM  10918  H1  TIP3W6730      19.559 -18.888  -3.153  1.00  0.00      WT1  H
+ATOM  10919  H2  TIP3W6730      20.484 -17.706  -3.189  1.00  0.00      WT1  H
+ATOM  10920  OH2 TIP3W6735      21.252  -8.045  20.783  1.00  0.00      WT1  O
+ATOM  10921  H1  TIP3W6735      21.710  -7.314  20.360  1.00  0.00      WT1  H
+ATOM  10922  H2  TIP3W6735      21.096  -7.698  21.662  1.00  0.00      WT1  H
+ATOM  10923  OH2 TIP3W6736      19.607 -12.792  17.085  1.00  0.00      WT1  O
+ATOM  10924  H1  TIP3W6736      19.554 -11.923  17.570  1.00  0.00      WT1  H
+ATOM  10925  H2  TIP3W6736      20.260 -12.658  16.404  1.00  0.00      WT1  H
+ATOM  10926  OH2 TIP3W6743      20.883 -19.029 -14.771  1.00  0.00      WT1  O
+ATOM  10927  H1  TIP3W6743      20.155 -18.577 -14.410  1.00  0.00      WT1  H
+ATOM  10928  H2  TIP3W6743      21.525 -18.415 -14.455  1.00  0.00      WT1  H
+ATOM  10929  OH2 TIP3W6750      19.098 -19.320  -6.472  1.00  0.00      WT1  O
+ATOM  10930  H1  TIP3W6750      18.412 -19.364  -7.141  1.00  0.00      WT1  H
+ATOM  10931  H2  TIP3W6750      18.611 -18.965  -5.671  1.00  0.00      WT1  H
+ATOM  10932  OH2 TIP3W6751     -19.538  -5.962   8.946  1.00  0.00      WT1  O
+ATOM  10933  H1  TIP3W6751     -19.205  -6.671   9.539  1.00  0.00      WT1  H
+ATOM  10934  H2  TIP3W6751     -20.486  -5.978   9.145  1.00  0.00      WT1  H
+ATOM  10935  OH2 TIP3W6754      20.351 -28.079  21.816  1.00  0.00      WT1  O
+ATOM  10936  H1  TIP3W6754      19.921 -28.336  22.640  1.00  0.00      WT1  H
+ATOM  10937  H2  TIP3W6754      19.788 -28.353  21.078  1.00  0.00      WT1  H
+ATOM  10938  OH2 TIP3W6758      13.260 -22.477  22.293  1.00  0.00      WT1  O
+ATOM  10939  H1  TIP3W6758      13.860 -21.826  21.820  1.00  0.00      WT1  H
+ATOM  10940  H2  TIP3W6758      13.692 -23.283  22.140  1.00  0.00      WT1  H
+ATOM  10941  OH2 TIP3W6762      21.377  -6.801 -20.538  1.00  0.00      WT1  O
+ATOM  10942  H1  TIP3W6762      22.175  -7.209 -20.206  1.00  0.00      WT1  H
+ATOM  10943  H2  TIP3W6762      21.761  -6.157 -21.204  1.00  0.00      WT1  H
+ATOM  10944  OH2 TIP3W6763      20.277  -9.249 -21.806  1.00  0.00      WT1  O
+ATOM  10945  H1  TIP3W6763      20.466  -9.271 -22.732  1.00  0.00      WT1  H
+ATOM  10946  H2  TIP3W6763      20.611  -8.329 -21.603  1.00  0.00      WT1  H
+ATOM  10947  OH2 TIP3W6773     -18.065  -3.189  19.973  1.00  0.00      WT1  O
+ATOM  10948  H1  TIP3W6773     -18.931  -3.650  20.261  1.00  0.00      WT1  H
+ATOM  10949  H2  TIP3W6773     -18.474  -2.355  19.744  1.00  0.00      WT1  H
+ATOM  10950  OH2 TIP3W6774       5.859  -3.853   5.238  1.00  0.00      WT1  O
+ATOM  10951  H1  TIP3W6774       6.736  -4.253   5.180  1.00  0.00      WT1  H
+ATOM  10952  H2  TIP3W6774       5.226  -4.648   5.316  1.00  0.00      WT1  H
+ATOM  10953  OH2 TIP3W6777      18.982 -28.945  19.651  1.00  0.00      WT1  O
+ATOM  10954  H1  TIP3W6777      18.792 -29.789  19.230  1.00  0.00      WT1  H
+ATOM  10955  H2  TIP3W6777      18.093 -28.548  19.754  1.00  0.00      WT1  H
+ATOM  10956  OH2 TIP3W6788      20.446  -5.674  -7.059  1.00  0.00      WT1  O
+ATOM  10957  H1  TIP3W6788      20.252  -5.451  -6.166  1.00  0.00      WT1  H
+ATOM  10958  H2  TIP3W6788      19.621  -6.212  -7.249  1.00  0.00      WT1  H
+ATOM  10959  OH2 TIP3W6789      18.546  -1.982  11.936  1.00  0.00      WT1  O
+ATOM  10960  H1  TIP3W6789      18.249  -2.681  12.575  1.00  0.00      WT1  H
+ATOM  10961  H2  TIP3W6789      17.787  -1.376  11.913  1.00  0.00      WT1  H
+ATOM  10962  OH2 TIP3W6791      21.285  -2.876 -11.983  1.00  0.00      WT1  O
+ATOM  10963  H1  TIP3W6791      21.746  -2.954 -11.099  1.00  0.00      WT1  H
+ATOM  10964  H2  TIP3W6791      20.590  -3.622 -11.852  1.00  0.00      WT1  H
+ATOM  10965  OH2 TIP3W6794      20.075 -12.263   7.378  1.00  0.00      WT1  O
+ATOM  10966  H1  TIP3W6794      20.767 -12.925   7.161  1.00  0.00      WT1  H
+ATOM  10967  H2  TIP3W6794      19.522 -12.738   8.014  1.00  0.00      WT1  H
+ATOM  10968  OH2 TIP3W6795      22.004  -5.558  19.720  1.00  0.00      WT1  O
+ATOM  10969  H1  TIP3W6795      22.360  -5.206  20.551  1.00  0.00      WT1  H
+ATOM  10970  H2  TIP3W6795      22.449  -4.998  18.981  1.00  0.00      WT1  H
+ATOM  10971  OH2 TIP3W6802       8.573 -11.683  16.890  1.00  0.00      WT1  O
+ATOM  10972  H1  TIP3W6802       7.865 -12.136  16.392  1.00  0.00      WT1  H
+ATOM  10973  H2  TIP3W6802       8.209 -11.442  17.702  1.00  0.00      WT1  H
+ATOM  10974  OH2 TIP3W6803      19.126  -0.903 -15.986  1.00  0.00      WT1  O
+ATOM  10975  H1  TIP3W6803      19.880  -1.276 -15.489  1.00  0.00      WT1  H
+ATOM  10976  H2  TIP3W6803      18.402  -0.855 -15.316  1.00  0.00      WT1  H
+ATOM  10977  OH2 TIP3W6808      17.241  -3.241   3.943  1.00  0.00      WT1  O
+ATOM  10978  H1  TIP3W6808      18.182  -3.003   4.100  1.00  0.00      WT1  H
+ATOM  10979  H2  TIP3W6808      17.314  -3.941   3.257  1.00  0.00      WT1  H
+ATOM  10980  OH2 TIP3W6811      15.755  18.170  -3.792  1.00  0.00      WT1  O
+ATOM  10981  H1  TIP3W6811      16.415  17.545  -3.415  1.00  0.00      WT1  H
+ATOM  10982  H2  TIP3W6811      15.536  17.775  -4.664  1.00  0.00      WT1  H
+ATOM  10983  OH2 TIP3W6813      10.739 -18.277  -5.345  1.00  0.00      WT1  O
+ATOM  10984  H1  TIP3W6813      10.964 -18.921  -6.045  1.00  0.00      WT1  H
+ATOM  10985  H2  TIP3W6813      10.251 -17.521  -5.759  1.00  0.00      WT1  H
+ATOM  10986  OH2 TIP3W6815      11.273  18.321  -1.150  1.00  0.00      WT1  O
+ATOM  10987  H1  TIP3W6815      12.135  18.609  -1.475  1.00  0.00      WT1  H
+ATOM  10988  H2  TIP3W6815      10.800  19.179  -0.941  1.00  0.00      WT1  H
+ATOM  10989  OH2 TIP3W6816      18.009   6.453  11.490  1.00  0.00      WT1  O
+ATOM  10990  H1  TIP3W6816      18.080   7.412  11.187  1.00  0.00      WT1  H
+ATOM  10991  H2  TIP3W6816      18.787   6.309  12.001  1.00  0.00      WT1  H
+ATOM  10992  OH2 TIP3W6817      17.501 -14.599  17.077  1.00  0.00      WT1  O
+ATOM  10993  H1  TIP3W6817      18.192 -13.888  17.191  1.00  0.00      WT1  H
+ATOM  10994  H2  TIP3W6817      17.833 -15.044  16.294  1.00  0.00      WT1  H
+ATOM  10995  OH2 TIP3W6819      20.971 -12.521  12.203  1.00  0.00      WT1  O
+ATOM  10996  H1  TIP3W6819      20.011 -12.368  12.393  1.00  0.00      WT1  H
+ATOM  10997  H2  TIP3W6819      21.099 -12.822  11.274  1.00  0.00      WT1  H
+ATOM  10998  OH2 TIP3W6820      16.447 -11.678  19.086  1.00  0.00      WT1  O
+ATOM  10999  H1  TIP3W6820      17.146 -11.282  18.540  1.00  0.00      WT1  H
+ATOM  11000  H2  TIP3W6820      15.661 -11.635  18.505  1.00  0.00      WT1  H
+ATOM  11001  OH2 TIP3W6830      11.042  17.550   1.741  1.00  0.00      WT1  O
+ATOM  11002  H1  TIP3W6830      11.908  17.057   1.885  1.00  0.00      WT1  H
+ATOM  11003  H2  TIP3W6830      11.040  17.583   0.720  1.00  0.00      WT1  H
+ATOM  11004  OH2 TIP3W6832      18.346   1.584  -0.548  1.00  0.00      WT1  O
+ATOM  11005  H1  TIP3W6832      19.016   1.862   0.092  1.00  0.00      WT1  H
+ATOM  11006  H2  TIP3W6832      17.795   2.418  -0.691  1.00  0.00      WT1  H
+ATOM  11007  OH2 TIP3W6834       3.161   1.760 -19.433  1.00  0.00      WT1  O
+ATOM  11008  H1  TIP3W6834       2.929   2.329 -20.246  1.00  0.00      WT1  H
+ATOM  11009  H2  TIP3W6834       2.381   1.779 -18.796  1.00  0.00      WT1  H
+ATOM  11010  OH2 TIP3W6835      18.033   2.926   4.697  1.00  0.00      WT1  O
+ATOM  11011  H1  TIP3W6835      18.650   3.468   4.171  1.00  0.00      WT1  H
+ATOM  11012  H2  TIP3W6835      18.154   3.205   5.584  1.00  0.00      WT1  H
+ATOM  11013  OH2 TIP3W6837      15.762 -12.217   9.033  1.00  0.00      WT1  O
+ATOM  11014  H1  TIP3W6837      15.516 -11.367   8.597  1.00  0.00      WT1  H
+ATOM  11015  H2  TIP3W6837      14.893 -12.553   9.348  1.00  0.00      WT1  H
+ATOM  11016  OH2 TIP3W6846      19.526   1.301 -22.768  1.00  0.00      WT1  O
+ATOM  11017  H1  TIP3W6846      19.260   0.934 -21.888  1.00  0.00      WT1  H
+ATOM  11018  H2  TIP3W6846      20.394   0.857 -22.974  1.00  0.00      WT1  H
+ATOM  11019  OH2 TIP3W6848      15.619   9.807 -16.453  1.00  0.00      WT1  O
+ATOM  11020  H1  TIP3W6848      15.535  10.639 -15.984  1.00  0.00      WT1  H
+ATOM  11021  H2  TIP3W6848      15.809  10.053 -17.394  1.00  0.00      WT1  H
+ATOM  11022  OH2 TIP3W6851      17.942   5.163  -6.603  1.00  0.00      WT1  O
+ATOM  11023  H1  TIP3W6851      17.603   4.273  -6.299  1.00  0.00      WT1  H
+ATOM  11024  H2  TIP3W6851      18.711   4.886  -7.101  1.00  0.00      WT1  H
+ATOM  11025  OH2 TIP3W6852      15.436  12.344 -15.671  1.00  0.00      WT1  O
+ATOM  11026  H1  TIP3W6852      14.642  12.598 -15.153  1.00  0.00      WT1  H
+ATOM  11027  H2  TIP3W6852      15.088  12.611 -16.540  1.00  0.00      WT1  H
+ATOM  11028  OH2 TIP3W6854      14.342   1.620  -5.186  1.00  0.00      WT1  O
+ATOM  11029  H1  TIP3W6854      14.264   0.717  -5.577  1.00  0.00      WT1  H
+ATOM  11030  H2  TIP3W6854      15.076   2.022  -5.679  1.00  0.00      WT1  H
+ATOM  11031  OH2 TIP3W6855      10.654  -8.514  -2.277  1.00  0.00      WT1  O
+ATOM  11032  H1  TIP3W6855      10.919  -7.892  -1.630  1.00  0.00      WT1  H
+ATOM  11033  H2  TIP3W6855      10.547  -9.294  -1.762  1.00  0.00      WT1  H
+ATOM  11034  OH2 TIP3W6859      18.851   0.604  10.322  1.00  0.00      WT1  O
+ATOM  11035  H1  TIP3W6859      19.155   0.941  11.191  1.00  0.00      WT1  H
+ATOM  11036  H2  TIP3W6859      18.736   1.426   9.828  1.00  0.00      WT1  H
+ATOM  11037  OH2 TIP3W6867       5.760   0.689  -6.912  1.00  0.00      WT1  O
+ATOM  11038  H1  TIP3W6867       5.820   1.660  -6.744  1.00  0.00      WT1  H
+ATOM  11039  H2  TIP3W6867       4.788   0.566  -7.045  1.00  0.00      WT1  H
+ATOM  11040  OH2 TIP3W6877       9.204  -1.758   5.679  1.00  0.00      WT1  O
+ATOM  11041  H1  TIP3W6877       9.162  -0.904   6.074  1.00  0.00      WT1  H
+ATOM  11042  H2  TIP3W6877      10.145  -2.010   5.777  1.00  0.00      WT1  H
+ATOM  11043  OH2 TIP3W6882      18.861   4.489   9.563  1.00  0.00      WT1  O
+ATOM  11044  H1  TIP3W6882      18.492   4.694  10.443  1.00  0.00      WT1  H
+ATOM  11045  H2  TIP3W6882      19.723   4.859   9.630  1.00  0.00      WT1  H
+ATOM  11046  OH2 TIP3W6887      22.166  10.976 -13.375  1.00  0.00      WT1  O
+ATOM  11047  H1  TIP3W6887      22.009  10.455 -12.530  1.00  0.00      WT1  H
+ATOM  11048  H2  TIP3W6887      21.256  11.180 -13.657  1.00  0.00      WT1  H
+ATOM  11049  OH2 TIP3W6889      13.455  15.619 -13.503  1.00  0.00      WT1  O
+ATOM  11050  H1  TIP3W6889      12.550  15.598 -13.189  1.00  0.00      WT1  H
+ATOM  11051  H2  TIP3W6889      13.493  14.798 -14.034  1.00  0.00      WT1  H
+ATOM  11052  OH2 TIP3W6894      20.499  17.117   7.519  1.00  0.00      WT1  O
+ATOM  11053  H1  TIP3W6894      21.126  17.886   7.323  1.00  0.00      WT1  H
+ATOM  11054  H2  TIP3W6894      19.718  17.469   7.150  1.00  0.00      WT1  H
+ATOM  11055  OH2 TIP3W6897      20.568   8.561   0.760  1.00  0.00      WT1  O
+ATOM  11056  H1  TIP3W6897      20.229   9.406   0.408  1.00  0.00      WT1  H
+ATOM  11057  H2  TIP3W6897      21.117   8.773   1.474  1.00  0.00      WT1  H
+ATOM  11058  OH2 TIP3W6901      18.984   0.795  14.878  1.00  0.00      WT1  O
+ATOM  11059  H1  TIP3W6901      18.827   1.539  15.498  1.00  0.00      WT1  H
+ATOM  11060  H2  TIP3W6901      18.498   0.105  15.353  1.00  0.00      WT1  H
+ATOM  11061  OH2 TIP3W6902       7.001  10.060  19.063  1.00  0.00      WT1  O
+ATOM  11062  H1  TIP3W6902       6.327  10.523  19.620  1.00  0.00      WT1  H
+ATOM  11063  H2  TIP3W6902       7.821  10.263  19.571  1.00  0.00      WT1  H
+ATOM  11064  OH2 TIP3W6917      14.723  -0.469   6.831  1.00  0.00      WT1  O
+ATOM  11065  H1  TIP3W6917      14.820  -1.375   6.459  1.00  0.00      WT1  H
+ATOM  11066  H2  TIP3W6917      15.288   0.054   6.252  1.00  0.00      WT1  H
+ATOM  11067  OH2 TIP3W6918      18.655  15.266   8.713  1.00  0.00      WT1  O
+ATOM  11068  H1  TIP3W6918      19.419  15.593   8.172  1.00  0.00      WT1  H
+ATOM  11069  H2  TIP3W6918      19.059  14.417   8.951  1.00  0.00      WT1  H
+ATOM  11070  OH2 TIP3W6928      18.085  15.591 -18.115  1.00  0.00      WT1  O
+ATOM  11071  H1  TIP3W6928      18.903  15.125 -18.392  1.00  0.00      WT1  H
+ATOM  11072  H2  TIP3W6928      17.856  16.255 -18.814  1.00  0.00      WT1  H
+ATOM  11073  OH2 TIP3W6930      16.665  18.140 -19.206  1.00  0.00      WT1  O
+ATOM  11074  H1  TIP3W6930      17.046  18.467 -20.033  1.00  0.00      WT1  H
+ATOM  11075  H2  TIP3W6930      16.921  18.810 -18.567  1.00  0.00      WT1  H
+ATOM  11076  OH2 TIP3W6939      14.839  17.751   3.429  1.00  0.00      WT1  O
+ATOM  11077  H1  TIP3W6939      14.167  17.267   2.882  1.00  0.00      WT1  H
+ATOM  11078  H2  TIP3W6939      14.951  17.116   4.154  1.00  0.00      WT1  H
+ATOM  11079  OH2 TIP3W6942      19.080  20.871  16.353  1.00  0.00      WT1  O
+ATOM  11080  H1  TIP3W6942      18.542  21.608  15.909  1.00  0.00      WT1  H
+ATOM  11081  H2  TIP3W6942      18.426  20.445  16.946  1.00  0.00      WT1  H
+ATOM  11082  OH2 TIP3W6952      19.871 -28.039 -10.706  1.00  0.00      WT1  O
+ATOM  11083  H1  TIP3W6952      19.553 -27.101 -10.739  1.00  0.00      WT1  H
+ATOM  11084  H2  TIP3W6952      20.623 -27.963 -10.077  1.00  0.00      WT1  H
+ATOM  11085  OH2 TIP3W6954      19.447  16.682  -1.768  1.00  0.00      WT1  O
+ATOM  11086  H1  TIP3W6954      19.561  16.818  -0.804  1.00  0.00      WT1  H
+ATOM  11087  H2  TIP3W6954      19.939  17.398  -2.263  1.00  0.00      WT1  H
+ATOM  11088  OH2 TIP3W6956      17.024  24.711  -0.418  1.00  0.00      WT1  O
+ATOM  11089  H1  TIP3W6956      17.680  24.185   0.099  1.00  0.00      WT1  H
+ATOM  11090  H2  TIP3W6956      17.455  25.594  -0.480  1.00  0.00      WT1  H
+ATOM  11091  OH2 TIP3W6957       4.651  28.240 -11.769  1.00  0.00      WT1  O
+ATOM  11092  H1  TIP3W6957       3.851  27.964 -11.276  1.00  0.00      WT1  H
+ATOM  11093  H2  TIP3W6957       5.378  27.690 -11.501  1.00  0.00      WT1  H
+ATOM  11094  OH2 TIP3W6960      20.120  21.931   7.670  1.00  0.00      WT1  O
+ATOM  11095  H1  TIP3W6960      19.639  21.116   7.726  1.00  0.00      WT1  H
+ATOM  11096  H2  TIP3W6960      20.843  21.647   7.064  1.00  0.00      WT1  H
+ATOM  11097  OH2 TIP3W6961       9.374  17.777   9.723  1.00  0.00      WT1  O
+ATOM  11098  H1  TIP3W6961       8.963  16.894   9.810  1.00  0.00      WT1  H
+ATOM  11099  H2  TIP3W6961       9.353  17.800   8.787  1.00  0.00      WT1  H
+ATOM  11100  OH2 TIP3W6962      13.343  10.604  15.523  1.00  0.00      WT1  O
+ATOM  11101  H1  TIP3W6962      13.559  11.233  16.289  1.00  0.00      WT1  H
+ATOM  11102  H2  TIP3W6962      13.591   9.745  15.862  1.00  0.00      WT1  H
+ATOM  11103  OH2 TIP3W6968      21.129   3.106  21.492  1.00  0.00      WT1  O
+ATOM  11104  H1  TIP3W6968      20.878   3.512  22.380  1.00  0.00      WT1  H
+ATOM  11105  H2  TIP3W6968      21.553   2.261  21.681  1.00  0.00      WT1  H
+ATOM  11106  OH2 TIP3W6975      14.102 -28.136  -5.936  1.00  0.00      WT1  O
+ATOM  11107  H1  TIP3W6975      14.307 -28.277  -6.848  1.00  0.00      WT1  H
+ATOM  11108  H2  TIP3W6975      13.338 -28.674  -5.750  1.00  0.00      WT1  H
+ATOM  11109  OH2 TIP3W6979      15.944  -4.181  12.051  1.00  0.00      WT1  O
+ATOM  11110  H1  TIP3W6979      16.632  -3.988  12.695  1.00  0.00      WT1  H
+ATOM  11111  H2  TIP3W6979      15.593  -5.050  12.281  1.00  0.00      WT1  H
+ATOM  11112  OH2 TIP3W6980     -20.701  23.689  -3.804  1.00  0.00      WT1  O
+ATOM  11113  H1  TIP3W6980     -21.083  22.831  -4.069  1.00  0.00      WT1  H
+ATOM  11114  H2  TIP3W6980     -20.820  23.661  -2.846  1.00  0.00      WT1  H
+ATOM  11115  OH2 TIP3W6984      12.458  28.056  11.246  1.00  0.00      WT1  O
+ATOM  11116  H1  TIP3W6984      12.596  29.017  11.228  1.00  0.00      WT1  H
+ATOM  11117  H2  TIP3W6984      11.786  27.919  11.896  1.00  0.00      WT1  H
+ATOM  11118  OH2 TIP3W6986      17.516  13.531  11.438  1.00  0.00      WT1  O
+ATOM  11119  H1  TIP3W6986      17.021  13.185  10.672  1.00  0.00      WT1  H
+ATOM  11120  H2  TIP3W6986      17.331  14.449  11.402  1.00  0.00      WT1  H
+ATOM  11121  OH2 TIP3W6991      18.265  22.579  21.580  1.00  0.00      WT1  O
+ATOM  11122  H1  TIP3W6991      18.192  22.443  20.603  1.00  0.00      WT1  H
+ATOM  11123  H2  TIP3W6991      18.154  23.543  21.771  1.00  0.00      WT1  H
+ATOM  11124  OH2 TIP3W6995      15.100  28.991 -12.835  1.00  0.00      WT1  O
+ATOM  11125  H1  TIP3W6995      14.507  28.486 -12.389  1.00  0.00      WT1  H
+ATOM  11126  H2  TIP3W6995      14.771  29.884 -12.742  1.00  0.00      WT1  H
+ATOM  11127  OH2 TIP3W7000      15.664  23.036  -2.164  1.00  0.00      WT1  O
+ATOM  11128  H1  TIP3W7000      16.324  23.495  -1.656  1.00  0.00      WT1  H
+ATOM  11129  H2  TIP3W7000      16.078  22.853  -3.007  1.00  0.00      WT1  H
+ATOM  11130  OH2 TIP3W7014      12.867  24.479 -21.594  1.00  0.00      WT1  O
+ATOM  11131  H1  TIP3W7014      12.162  23.807 -21.728  1.00  0.00      WT1  H
+ATOM  11132  H2  TIP3W7014      13.648  23.893 -21.618  1.00  0.00      WT1  H
+ATOM  11133  OH2 TIP3W7015      18.270  22.106 -11.598  1.00  0.00      WT1  O
+ATOM  11134  H1  TIP3W7015      19.108  22.384 -11.935  1.00  0.00      WT1  H
+ATOM  11135  H2  TIP3W7015      18.469  21.786 -10.719  1.00  0.00      WT1  H
+ATOM  11136  OH2 TIP3W7017      13.481 -31.206 -20.847  1.00  0.00      WT1  O
+ATOM  11137  H1  TIP3W7017      12.933 -31.047 -21.668  1.00  0.00      WT1  H
+ATOM  11138  H2  TIP3W7017      14.330 -30.908 -21.131  1.00  0.00      WT1  H
+ATOM  11139  OH2 TIP3W7018      14.612  26.417 -14.665  1.00  0.00      WT1  O
+ATOM  11140  H1  TIP3W7018      14.879  27.343 -14.699  1.00  0.00      WT1  H
+ATOM  11141  H2  TIP3W7018      14.809  26.096 -13.768  1.00  0.00      WT1  H
+ATOM  11142  OH2 TIP3W7019      19.528 -21.723 -14.062  1.00  0.00      WT1  O
+ATOM  11143  H1  TIP3W7019      19.761 -20.823 -14.376  1.00  0.00      WT1  H
+ATOM  11144  H2  TIP3W7019      18.612 -21.715 -13.705  1.00  0.00      WT1  H
+ATOM  11145  OH2 TIP3W7021      16.943 -21.848  -1.524  1.00  0.00      WT1  O
+ATOM  11146  H1  TIP3W7021      16.825 -21.034  -1.073  1.00  0.00      WT1  H
+ATOM  11147  H2  TIP3W7021      17.230 -21.503  -2.471  1.00  0.00      WT1  H
+ATOM  11148  OH2 TIP3W7022      12.716  21.763   3.982  1.00  0.00      WT1  O
+ATOM  11149  H1  TIP3W7022      12.153  22.438   4.430  1.00  0.00      WT1  H
+ATOM  11150  H2  TIP3W7022      12.131  20.979   3.872  1.00  0.00      WT1  H
+ATOM  11151  OH2 TIP3W7024      20.763  22.404  -6.746  1.00  0.00      WT1  O
+ATOM  11152  H1  TIP3W7024      20.549  22.590  -5.862  1.00  0.00      WT1  H
+ATOM  11153  H2  TIP3W7024      21.250  21.554  -6.685  1.00  0.00      WT1  H
+ATOM  11154  OH2 TIP3W7027     -21.869 -31.025  12.404  1.00  0.00      WT1  O
+ATOM  11155  H1  TIP3W7027     -21.039 -31.545  12.496  1.00  0.00      WT1  H
+ATOM  11156  H2  TIP3W7027     -22.039 -30.783  13.290  1.00  0.00      WT1  H
+ATOM  11157  OH2 TIP3W7041      15.247 -21.025  -9.276  1.00  0.00      WT1  O
+ATOM  11158  H1  TIP3W7041      14.886 -21.742  -9.842  1.00  0.00      WT1  H
+ATOM  11159  H2  TIP3W7041      15.704 -21.519  -8.609  1.00  0.00      WT1  H
+ATOM  11160  OH2 TIP3W7044      19.858  26.371  -5.291  1.00  0.00      WT1  O
+ATOM  11161  H1  TIP3W7044      20.811  26.350  -5.525  1.00  0.00      WT1  H
+ATOM  11162  H2  TIP3W7044      19.876  25.821  -4.511  1.00  0.00      WT1  H
+ATOM  11163  OH2 TIP3W7045      19.982  17.428   0.789  1.00  0.00      WT1  O
+ATOM  11164  H1  TIP3W7045      19.021  17.174   1.003  1.00  0.00      WT1  H
+ATOM  11165  H2  TIP3W7045      20.526  17.224   1.587  1.00  0.00      WT1  H
+ATOM  11166  OH2 TIP3W7046      17.724 -30.938  22.255  1.00  0.00      WT1  O
+ATOM  11167  H1  TIP3W7046      18.446 -31.027  21.621  1.00  0.00      WT1  H
+ATOM  11168  H2  TIP3W7046      17.786 -31.719  22.729  1.00  0.00      WT1  H
+ATOM  11169  OH2 TIP3W7052      12.193 -17.235 -15.139  1.00  0.00      WT1  O
+ATOM  11170  H1  TIP3W7052      12.612 -17.614 -14.406  1.00  0.00      WT1  H
+ATOM  11171  H2  TIP3W7052      11.871 -18.024 -15.620  1.00  0.00      WT1  H
+ATOM  11172  OH2 TIP3W7058       5.110 -13.773  -8.851  1.00  0.00      WT1  O
+ATOM  11173  H1  TIP3W7058       4.355 -13.391  -8.403  1.00  0.00      WT1  H
+ATOM  11174  H2  TIP3W7058       5.838 -13.393  -8.269  1.00  0.00      WT1  H
+ATOM  11175  OH2 TIP3W7061      17.924  28.603 -10.746  1.00  0.00      WT1  O
+ATOM  11176  H1  TIP3W7061      18.760  28.860 -11.206  1.00  0.00      WT1  H
+ATOM  11177  H2  TIP3W7061      17.335  28.224 -11.445  1.00  0.00      WT1  H
+ATOM  11178  OH2 TIP3W7062      15.476 -16.997  -2.862  1.00  0.00      WT1  O
+ATOM  11179  H1  TIP3W7062      14.753 -17.267  -2.311  1.00  0.00      WT1  H
+ATOM  11180  H2  TIP3W7062      15.070 -16.404  -3.563  1.00  0.00      WT1  H
+ATOM  11181  OH2 TIP3W7067      16.623 -27.703  14.130  1.00  0.00      WT1  O
+ATOM  11182  H1  TIP3W7067      17.534 -28.066  14.235  1.00  0.00      WT1  H
+ATOM  11183  H2  TIP3W7067      16.347 -27.776  15.055  1.00  0.00      WT1  H
+ATOM  11184  OH2 TIP3W7068      10.894 -24.199   8.920  1.00  0.00      WT1  O
+ATOM  11185  H1  TIP3W7068      10.987 -23.356   8.399  1.00  0.00      WT1  H
+ATOM  11186  H2  TIP3W7068      11.821 -24.531   8.963  1.00  0.00      WT1  H
+ATOM  11187  OH2 TIP3W7078      11.067 -11.033 -18.705  1.00  0.00      WT1  O
+ATOM  11188  H1  TIP3W7078      11.116 -11.569 -19.492  1.00  0.00      WT1  H
+ATOM  11189  H2  TIP3W7078      10.302 -11.373 -18.238  1.00  0.00      WT1  H
+ATOM  11190  OH2 TIP3W7088      18.266 -24.325  22.809  1.00  0.00      WT1  O
+ATOM  11191  H1  TIP3W7088      19.155 -24.710  22.778  1.00  0.00      WT1  H
+ATOM  11192  H2  TIP3W7088      18.152 -23.982  21.914  1.00  0.00      WT1  H
+ATOM  11193  OH2 TIP3W7099      19.780  -6.519  18.143  1.00  0.00      WT1  O
+ATOM  11194  H1  TIP3W7099      20.510  -6.163  18.668  1.00  0.00      WT1  H
+ATOM  11195  H2  TIP3W7099      20.150  -7.249  17.591  1.00  0.00      WT1  H
+ATOM  11196  OH2 TIP3W7105      19.409 -28.816   2.093  1.00  0.00      WT1  O
+ATOM  11197  H1  TIP3W7105      19.001 -28.209   2.725  1.00  0.00      WT1  H
+ATOM  11198  H2  TIP3W7105      20.310 -28.504   1.888  1.00  0.00      WT1  H
+ATOM  11199  OH2 TIP3W7109       9.157 -17.660  20.352  1.00  0.00      WT1  O
+ATOM  11200  H1  TIP3W7109       8.729 -18.298  20.962  1.00  0.00      WT1  H
+ATOM  11201  H2  TIP3W7109       9.926 -18.160  20.099  1.00  0.00      WT1  H
+ATOM  11202  OH2 TIP3W7121      15.229 -25.833  -9.239  1.00  0.00      WT1  O
+ATOM  11203  H1  TIP3W7121      14.389 -25.305  -9.295  1.00  0.00      WT1  H
+ATOM  11204  H2  TIP3W7121      15.937 -25.270  -9.121  1.00  0.00      WT1  H
+ATOM  11205  OH2 TIP3W7122      20.711 -30.407 -12.369  1.00  0.00      WT1  O
+ATOM  11206  H1  TIP3W7122      20.276 -29.633 -11.867  1.00  0.00      WT1  H
+ATOM  11207  H2  TIP3W7122      21.688 -30.214 -12.117  1.00  0.00      WT1  H
+ATOM  11208  OH2 TIP3W7123      17.009 -16.015  -7.490  1.00  0.00      WT1  O
+ATOM  11209  H1  TIP3W7123      17.942 -16.127  -7.507  1.00  0.00      WT1  H
+ATOM  11210  H2  TIP3W7123      16.876 -15.535  -6.652  1.00  0.00      WT1  H
+ATOM  11211  OH2 TIP3W7125      18.741  -1.188  -1.125  1.00  0.00      WT1  O
+ATOM  11212  H1  TIP3W7125      18.668  -0.236  -0.879  1.00  0.00      WT1  H
+ATOM  11213  H2  TIP3W7125      18.953  -1.122  -2.080  1.00  0.00      WT1  H
+ATOM  11214  OH2 TIP3W7126      21.725 -19.557   1.045  1.00  0.00      WT1  O
+ATOM  11215  H1  TIP3W7126      22.046 -19.598   0.162  1.00  0.00      WT1  H
+ATOM  11216  H2  TIP3W7126      22.502 -19.299   1.590  1.00  0.00      WT1  H
+ATOM  11217  OH2 TIP3W7130      15.379 -23.495  14.832  1.00  0.00      WT1  O
+ATOM  11218  H1  TIP3W7130      15.141 -22.886  14.099  1.00  0.00      WT1  H
+ATOM  11219  H2  TIP3W7130      15.444 -22.974  15.574  1.00  0.00      WT1  H
+ATOM  11220  OH2 TIP3W7132      19.363 -30.220  -0.407  1.00  0.00      WT1  O
+ATOM  11221  H1  TIP3W7132      20.021 -29.626  -0.759  1.00  0.00      WT1  H
+ATOM  11222  H2  TIP3W7132      19.314 -29.968   0.512  1.00  0.00      WT1  H
+ATOM  11223  OH2 TIP3W7133     -19.011 -14.830  12.226  1.00  0.00      WT1  O
+ATOM  11224  H1  TIP3W7133     -18.058 -14.808  12.038  1.00  0.00      WT1  H
+ATOM  11225  H2  TIP3W7133     -19.291 -15.664  11.831  1.00  0.00      WT1  H
+ATOM  11226  OH2 TIP3W7145      21.722 -10.723 -20.167  1.00  0.00      WT1  O
+ATOM  11227  H1  TIP3W7145      21.187 -10.564 -20.912  1.00  0.00      WT1  H
+ATOM  11228  H2  TIP3W7145      21.900  -9.827 -19.884  1.00  0.00      WT1  H
+ATOM  11229  OH2 TIP3W7147      13.580  -6.051 -16.517  1.00  0.00      WT1  O
+ATOM  11230  H1  TIP3W7147      12.742  -5.877 -16.088  1.00  0.00      WT1  H
+ATOM  11231  H2  TIP3W7147      14.163  -5.289 -16.192  1.00  0.00      WT1  H
+ATOM  11232  OH2 TIP3W7166      21.952 -18.918 -10.104  1.00  0.00      WT1  O
+ATOM  11233  H1  TIP3W7166      21.148 -18.728 -10.607  1.00  0.00      WT1  H
+ATOM  11234  H2  TIP3W7166      21.545 -18.819  -9.204  1.00  0.00      WT1  H
+ATOM  11235  OH2 TIP3W7168      20.681 -16.791   7.175  1.00  0.00      WT1  O
+ATOM  11236  H1  TIP3W7168      20.798 -16.838   6.176  1.00  0.00      WT1  H
+ATOM  11237  H2  TIP3W7168      20.136 -17.560   7.436  1.00  0.00      WT1  H
+ATOM  11238  OH2 TIP3W7170      14.842  -9.610  11.179  1.00  0.00      WT1  O
+ATOM  11239  H1  TIP3W7170      15.047  -9.037  11.918  1.00  0.00      WT1  H
+ATOM  11240  H2  TIP3W7170      13.934  -9.489  11.021  1.00  0.00      WT1  H
+ATOM  11241  OH2 TIP3W7171      20.323 -19.989  10.803  1.00  0.00      WT1  O
+ATOM  11242  H1  TIP3W7171      20.463 -20.472   9.936  1.00  0.00      WT1  H
+ATOM  11243  H2  TIP3W7171      21.211 -19.860  11.020  1.00  0.00      WT1  H
+ATOM  11244  OH2 TIP3W7174      16.634 -25.394  12.610  1.00  0.00      WT1  O
+ATOM  11245  H1  TIP3W7174      16.091 -24.824  13.194  1.00  0.00      WT1  H
+ATOM  11246  H2  TIP3W7174      16.736 -26.164  13.150  1.00  0.00      WT1  H
+ATOM  11247  OH2 TIP3W7176      20.089 -28.822   8.875  1.00  0.00      WT1  O
+ATOM  11248  H1  TIP3W7176      20.731 -29.238   9.427  1.00  0.00      WT1  H
+ATOM  11249  H2  TIP3W7176      20.205 -29.345   8.082  1.00  0.00      WT1  H
+ATOM  11250  OH2 TIP3W7182      17.589 -17.351 -22.779  1.00  0.00      WT1  O
+ATOM  11251  H1  TIP3W7182      16.664 -17.183 -22.572  1.00  0.00      WT1  H
+ATOM  11252  H2  TIP3W7182      18.018 -16.944 -22.046  1.00  0.00      WT1  H
+ATOM  11253  OH2 TIP3W7185      17.046 -14.763 -18.224  1.00  0.00      WT1  O
+ATOM  11254  H1  TIP3W7185      17.429 -15.035 -17.406  1.00  0.00      WT1  H
+ATOM  11255  H2  TIP3W7185      16.085 -14.538 -17.996  1.00  0.00      WT1  H
+ATOM  11256  OH2 TIP3W7192      13.087  -2.650   2.100  1.00  0.00      WT1  O
+ATOM  11257  H1  TIP3W7192      13.458  -2.156   1.344  1.00  0.00      WT1  H
+ATOM  11258  H2  TIP3W7192      13.336  -2.054   2.848  1.00  0.00      WT1  H
+ATOM  11259  OH2 TIP3W7193      21.597 -15.257  18.069  1.00  0.00      WT1  O
+ATOM  11260  H1  TIP3W7193      21.378 -14.572  17.405  1.00  0.00      WT1  H
+ATOM  11261  H2  TIP3W7193      21.352 -14.773  18.863  1.00  0.00      WT1  H
+ATOM  11262  OH2 TIP3W7196     -14.760 -11.588  16.679  1.00  0.00      WT1  O
+ATOM  11263  H1  TIP3W7196     -15.365 -11.342  17.345  1.00  0.00      WT1  H
+ATOM  11264  H2  TIP3W7196     -14.929 -12.495  16.533  1.00  0.00      WT1  H
+ATOM  11265  OH2 TIP3W7198      18.372  -6.404  15.888  1.00  0.00      WT1  O
+ATOM  11266  H1  TIP3W7198      18.986  -6.700  15.089  1.00  0.00      WT1  H
+ATOM  11267  H2  TIP3W7198      18.980  -6.319  16.672  1.00  0.00      WT1  H
+ATOM  11268  OH2 TIP3W7203      17.910  -4.289 -17.591  1.00  0.00      WT1  O
+ATOM  11269  H1  TIP3W7203      18.270  -4.881 -18.312  1.00  0.00      WT1  H
+ATOM  11270  H2  TIP3W7203      18.718  -4.093 -17.046  1.00  0.00      WT1  H
+ATOM  11271  OH2 TIP3W7210      18.429 -12.416 -12.907  1.00  0.00      WT1  O
+ATOM  11272  H1  TIP3W7210      17.880 -12.740 -12.190  1.00  0.00      WT1  H
+ATOM  11273  H2  TIP3W7210      17.885 -12.730 -13.695  1.00  0.00      WT1  H
+ATOM  11274  OH2 TIP3W7215       8.659  -8.686  18.368  1.00  0.00      WT1  O
+ATOM  11275  H1  TIP3W7215       9.310  -8.855  17.652  1.00  0.00      WT1  H
+ATOM  11276  H2  TIP3W7215       8.092  -9.487  18.359  1.00  0.00      WT1  H
+ATOM  11277  OH2 TIP3W7216      20.788  -9.530   8.160  1.00  0.00      WT1  O
+ATOM  11278  H1  TIP3W7216      20.568 -10.497   8.154  1.00  0.00      WT1  H
+ATOM  11279  H2  TIP3W7216      21.612  -9.568   7.669  1.00  0.00      WT1  H
+ATOM  11280  OH2 TIP3W7218      18.188  31.683  18.608  1.00  0.00      WT1  O
+ATOM  11281  H1  TIP3W7218      18.814  31.790  17.874  1.00  0.00      WT1  H
+ATOM  11282  H2  TIP3W7218      18.588  30.971  19.139  1.00  0.00      WT1  H
+ATOM  11283  OH2 TIP3W7222     -16.331 -22.605 -22.830  1.00  0.00      WT1  O
+ATOM  11284  H1  TIP3W7222     -15.632 -23.286 -22.523  1.00  0.00      WT1  H
+ATOM  11285  H2  TIP3W7222     -17.127 -23.143 -22.998  1.00  0.00      WT1  H
+ATOM  11286  OH2 TIP3W7231      16.026  -7.620  16.011  1.00  0.00      WT1  O
+ATOM  11287  H1  TIP3W7231      16.968  -7.399  15.920  1.00  0.00      WT1  H
+ATOM  11288  H2  TIP3W7231      15.949  -7.740  16.985  1.00  0.00      WT1  H
+ATOM  11289  OH2 TIP3W7253      22.180  -7.201 -13.706  1.00  0.00      WT1  O
+ATOM  11290  H1  TIP3W7253      22.431  -7.346 -14.679  1.00  0.00      WT1  H
+ATOM  11291  H2  TIP3W7253      21.365  -6.680 -13.790  1.00  0.00      WT1  H
+ATOM  11292  OH2 TIP3W7257      10.171  -6.560  16.581  1.00  0.00      WT1  O
+ATOM  11293  H1  TIP3W7257      10.380  -5.824  17.083  1.00  0.00      WT1  H
+ATOM  11294  H2  TIP3W7257      10.466  -7.325  17.065  1.00  0.00      WT1  H
+ATOM  11295  OH2 TIP3W7262      17.809  -7.279  20.565  1.00  0.00      WT1  O
+ATOM  11296  H1  TIP3W7262      17.449  -8.168  20.667  1.00  0.00      WT1  H
+ATOM  11297  H2  TIP3W7262      18.482  -7.423  19.944  1.00  0.00      WT1  H
+ATOM  11298  OH2 TIP3W7271      15.954  18.508 -10.217  1.00  0.00      WT1  O
+ATOM  11299  H1  TIP3W7271      16.416  19.144 -10.757  1.00  0.00      WT1  H
+ATOM  11300  H2  TIP3W7271      15.719  17.811 -10.855  1.00  0.00      WT1  H
+ATOM  11301  OH2 TIP3W7274      16.877  15.939   6.569  1.00  0.00      WT1  O
+ATOM  11302  H1  TIP3W7274      16.295  16.689   6.782  1.00  0.00      WT1  H
+ATOM  11303  H2  TIP3W7274      17.433  15.744   7.354  1.00  0.00      WT1  H
+ATOM  11304  OH2 TIP3W7295     -21.735  -9.761   3.085  1.00  0.00      WT1  O
+ATOM  11305  H1  TIP3W7295     -21.499 -10.571   2.641  1.00  0.00      WT1  H
+ATOM  11306  H2  TIP3W7295     -22.345 -10.039   3.792  1.00  0.00      WT1  H
+ATOM  11307  OH2 TIP3W7296       8.120  10.909   3.410  1.00  0.00      WT1  O
+ATOM  11308  H1  TIP3W7296       7.181  11.260   3.282  1.00  0.00      WT1  H
+ATOM  11309  H2  TIP3W7296       8.155  10.517   4.283  1.00  0.00      WT1  H
+ATOM  11310  OH2 TIP3W7305      21.177  -8.332  16.663  1.00  0.00      WT1  O
+ATOM  11311  H1  TIP3W7305      21.724  -9.106  16.989  1.00  0.00      WT1  H
+ATOM  11312  H2  TIP3W7305      21.514  -8.193  15.756  1.00  0.00      WT1  H
+ATOM  11313  OH2 TIP3W7312      20.189  -5.616  -4.347  1.00  0.00      WT1  O
+ATOM  11314  H1  TIP3W7312      19.305  -5.304  -4.242  1.00  0.00      WT1  H
+ATOM  11315  H2  TIP3W7312      20.595  -5.364  -3.477  1.00  0.00      WT1  H
+ATOM  11316  OH2 TIP3W7314      19.172   0.525 -10.533  1.00  0.00      WT1  O
+ATOM  11317  H1  TIP3W7314      19.368   0.127  -9.708  1.00  0.00      WT1  H
+ATOM  11318  H2  TIP3W7314      18.689   1.305 -10.303  1.00  0.00      WT1  H
+ATOM  11319  OH2 TIP3W7316      19.097   7.954   6.008  1.00  0.00      WT1  O
+ATOM  11320  H1  TIP3W7316      18.818   7.247   6.651  1.00  0.00      WT1  H
+ATOM  11321  H2  TIP3W7316      19.652   7.448   5.413  1.00  0.00      WT1  H
+ATOM  11322  OH2 TIP3W7321      19.498  17.265  18.552  1.00  0.00      WT1  O
+ATOM  11323  H1  TIP3W7321      18.981  17.660  17.857  1.00  0.00      WT1  H
+ATOM  11324  H2  TIP3W7321      19.657  17.944  19.275  1.00  0.00      WT1  H
+ATOM  11325  OH2 TIP3W7331      20.635   4.539  -3.681  1.00  0.00      WT1  O
+ATOM  11326  H1  TIP3W7331      20.243   5.176  -3.122  1.00  0.00      WT1  H
+ATOM  11327  H2  TIP3W7331      19.862   4.109  -4.120  1.00  0.00      WT1  H
+ATOM  11328  OH2 TIP3W7335      16.209   6.808 -12.339  1.00  0.00      WT1  O
+ATOM  11329  H1  TIP3W7335      16.615   7.433 -12.931  1.00  0.00      WT1  H
+ATOM  11330  H2  TIP3W7335      16.007   6.062 -12.930  1.00  0.00      WT1  H
+ATOM  11331  OH2 TIP3W7351      14.862  16.767 -17.530  1.00  0.00      WT1  O
+ATOM  11332  H1  TIP3W7351      15.306  17.270 -18.265  1.00  0.00      WT1  H
+ATOM  11333  H2  TIP3W7351      13.992  16.995 -17.673  1.00  0.00      WT1  H
+ATOM  11334  OH2 TIP3W7352      15.107   1.535 -10.444  1.00  0.00      WT1  O
+ATOM  11335  H1  TIP3W7352      15.750   1.764  -9.699  1.00  0.00      WT1  H
+ATOM  11336  H2  TIP3W7352      14.375   2.111 -10.249  1.00  0.00      WT1  H
+ATOM  11337  OH2 TIP3W7355      21.233  12.786  -4.816  1.00  0.00      WT1  O
+ATOM  11338  H1  TIP3W7355      21.131  13.628  -4.420  1.00  0.00      WT1  H
+ATOM  11339  H2  TIP3W7355      22.205  12.702  -4.794  1.00  0.00      WT1  H
+ATOM  11340  OH2 TIP3W7374      12.199   2.199 -14.501  1.00  0.00      WT1  O
+ATOM  11341  H1  TIP3W7374      12.239   1.824 -15.393  1.00  0.00      WT1  H
+ATOM  11342  H2  TIP3W7374      11.404   1.810 -14.104  1.00  0.00      WT1  H
+ATOM  11343  OH2 TIP3W7384      14.555  23.254  19.096  1.00  0.00      WT1  O
+ATOM  11344  H1  TIP3W7384      13.722  23.074  18.500  1.00  0.00      WT1  H
+ATOM  11345  H2  TIP3W7384      14.979  24.036  18.691  1.00  0.00      WT1  H
+ATOM  11346  OH2 TIP3W7386      10.210  18.833  22.358  1.00  0.00      WT1  O
+ATOM  11347  H1  TIP3W7386      10.806  19.551  22.559  1.00  0.00      WT1  H
+ATOM  11348  H2  TIP3W7386      10.227  18.874  21.421  1.00  0.00      WT1  H
+ATOM  11349  OH2 TIP3W7395      16.061   4.409 -13.908  1.00  0.00      WT1  O
+ATOM  11350  H1  TIP3W7395      16.613   3.686 -14.202  1.00  0.00      WT1  H
+ATOM  11351  H2  TIP3W7395      15.369   4.055 -13.388  1.00  0.00      WT1  H
+ATOM  11352  OH2 TIP3W7396      20.230  16.035  -7.069  1.00  0.00      WT1  O
+ATOM  11353  H1  TIP3W7396      19.477  16.597  -6.829  1.00  0.00      WT1  H
+ATOM  11354  H2  TIP3W7396      19.748  15.238  -7.254  1.00  0.00      WT1  H
+ATOM  11355  OH2 TIP3W7397      20.485  27.705 -17.776  1.00  0.00      WT1  O
+ATOM  11356  H1  TIP3W7397      20.531  27.642 -16.796  1.00  0.00      WT1  H
+ATOM  11357  H2  TIP3W7397      20.774  26.858 -18.108  1.00  0.00      WT1  H
+ATOM  11358  OH2 TIP3W7398      16.809 -31.872  -1.295  1.00  0.00      WT1  O
+ATOM  11359  H1  TIP3W7398      17.750 -31.522  -1.382  1.00  0.00      WT1  H
+ATOM  11360  H2  TIP3W7398      16.564 -32.059  -2.218  1.00  0.00      WT1  H
+ATOM  11361  OH2 TIP3W7400      21.904  17.908  -7.762  1.00  0.00      WT1  O
+ATOM  11362  H1  TIP3W7400      21.339  17.121  -7.630  1.00  0.00      WT1  H
+ATOM  11363  H2  TIP3W7400      21.798  18.181  -8.711  1.00  0.00      WT1  H
+ATOM  11364  OH2 TIP3W7402      21.835  31.352  15.241  1.00  0.00      WT1  O
+ATOM  11365  H1  TIP3W7402      21.825  30.664  14.502  1.00  0.00      WT1  H
+ATOM  11366  H2  TIP3W7402      22.197  30.841  15.964  1.00  0.00      WT1  H
+ATOM  11367  OH2 TIP3W7405      14.365  17.580   6.870  1.00  0.00      WT1  O
+ATOM  11368  H1  TIP3W7405      13.444  17.206   6.723  1.00  0.00      WT1  H
+ATOM  11369  H2  TIP3W7405      14.191  18.488   6.765  1.00  0.00      WT1  H
+ATOM  11370  OH2 TIP3W7420       9.450  24.885  -3.208  1.00  0.00      WT1  O
+ATOM  11371  H1  TIP3W7420       9.110  25.646  -3.678  1.00  0.00      WT1  H
+ATOM  11372  H2  TIP3W7420      10.407  25.206  -3.248  1.00  0.00      WT1  H
+ATOM  11373  OH2 TIP3W7425      17.228  29.751  -0.571  1.00  0.00      WT1  O
+ATOM  11374  H1  TIP3W7425      16.492  30.336  -0.875  1.00  0.00      WT1  H
+ATOM  11375  H2  TIP3W7425      17.860  30.364  -0.194  1.00  0.00      WT1  H
+ATOM  11376  OH2 TIP3W7437      14.051 -28.445 -10.021  1.00  0.00      WT1  O
+ATOM  11377  H1  TIP3W7437      14.496 -27.657  -9.648  1.00  0.00      WT1  H
+ATOM  11378  H2  TIP3W7437      14.537 -28.495 -10.911  1.00  0.00      WT1  H
+ATOM  11379  OH2 TIP3W7438      13.873  29.577  -5.379  1.00  0.00      WT1  O
+ATOM  11380  H1  TIP3W7438      14.057  29.918  -4.508  1.00  0.00      WT1  H
+ATOM  11381  H2  TIP3W7438      14.737  29.793  -5.871  1.00  0.00      WT1  H
+ATOM  11382  OH2 TIP3W7444      20.776   8.978   9.223  1.00  0.00      WT1  O
+ATOM  11383  H1  TIP3W7444      21.304   9.430   9.871  1.00  0.00      WT1  H
+ATOM  11384  H2  TIP3W7444      20.466   8.239   9.727  1.00  0.00      WT1  H
+ATOM  11385  OH2 TIP3W7446      19.642  18.461  21.145  1.00  0.00      WT1  O
+ATOM  11386  H1  TIP3W7446      20.019  19.374  21.321  1.00  0.00      WT1  H
+ATOM  11387  H2  TIP3W7446      19.084  18.331  21.932  1.00  0.00      WT1  H
+ATOM  11388  OH2 TIP3W7449      18.515  26.802  14.160  1.00  0.00      WT1  O
+ATOM  11389  H1  TIP3W7449      18.914  27.351  13.415  1.00  0.00      WT1  H
+ATOM  11390  H2  TIP3W7449      19.250  26.295  14.530  1.00  0.00      WT1  H
+ATOM  11391  OH2 TIP3W7479     -16.446 -28.738 -19.490  1.00  0.00      WT1  O
+ATOM  11392  H1  TIP3W7479     -15.854 -28.570 -20.245  1.00  0.00      WT1  H
+ATOM  11393  H2  TIP3W7479     -15.779 -28.999 -18.816  1.00  0.00      WT1  H
+ATOM  11394  OH2 TIP3W7481      19.609 -32.066  -4.146  1.00  0.00      WT1  O
+ATOM  11395  H1  TIP3W7481      19.245 -32.092  -5.059  1.00  0.00      WT1  H
+ATOM  11396  H2  TIP3W7481      20.403 -31.481  -4.241  1.00  0.00      WT1  H
+ATOM  11397  OH2 TIP3W7488      20.300  27.958   5.934  1.00  0.00      WT1  O
+ATOM  11398  H1  TIP3W7488      19.340  27.917   5.902  1.00  0.00      WT1  H
+ATOM  11399  H2  TIP3W7488      20.441  28.489   5.143  1.00  0.00      WT1  H
+ATOM  11400  OH2 TIP3W7501      10.890 -27.567 -14.333  1.00  0.00      WT1  O
+ATOM  11401  H1  TIP3W7501      11.310 -27.747 -13.519  1.00  0.00      WT1  H
+ATOM  11402  H2  TIP3W7501      10.643 -28.481 -14.523  1.00  0.00      WT1  H
+ATOM  11403  OH2 TIP3W7510     -17.436 -20.722 -11.200  1.00  0.00      WT1  O
+ATOM  11404  H1  TIP3W7510     -17.274 -19.766 -11.174  1.00  0.00      WT1  H
+ATOM  11405  H2  TIP3W7510     -16.972 -21.002 -10.416  1.00  0.00      WT1  H
+ATOM  11406  OH2 TIP3W7525      10.413 -23.400  -1.954  1.00  0.00      WT1  O
+ATOM  11407  H1  TIP3W7525       9.904 -23.462  -2.810  1.00  0.00      WT1  H
+ATOM  11408  H2  TIP3W7525      10.237 -24.307  -1.578  1.00  0.00      WT1  H
+ATOM  11409  OH2 TIP3W7532     -21.579 -24.000  14.643  1.00  0.00      WT1  O
+ATOM  11410  H1  TIP3W7532     -20.988 -24.613  14.175  1.00  0.00      WT1  H
+ATOM  11411  H2  TIP3W7532     -21.433 -24.262  15.571  1.00  0.00      WT1  H
+ATOM  11412  OH2 TIP3W7543      16.285  24.293  -9.818  1.00  0.00      WT1  O
+ATOM  11413  H1  TIP3W7543      17.140  23.756  -9.574  1.00  0.00      WT1  H
+ATOM  11414  H2  TIP3W7543      15.656  23.888  -9.317  1.00  0.00      WT1  H
+ATOM  11415  OH2 TIP3W7546      22.532 -24.225   4.182  1.00  0.00      WT1  O
+ATOM  11416  H1  TIP3W7546      22.155 -25.130   4.232  1.00  0.00      WT1  H
+ATOM  11417  H2  TIP3W7546      22.351 -23.990   3.216  1.00  0.00      WT1  H
+ATOM  11418  OH2 TIP3W7557     -17.568 -24.408  20.414  1.00  0.00      WT1  O
+ATOM  11419  H1  TIP3W7557     -16.998 -25.163  20.347  1.00  0.00      WT1  H
+ATOM  11420  H2  TIP3W7557     -18.345 -24.759  20.754  1.00  0.00      WT1  H
+ATOM  11421  OH2 TIP3W7563     -17.390 -13.103  -7.879  1.00  0.00      WT1  O
+ATOM  11422  H1  TIP3W7563     -17.359 -12.194  -8.252  1.00  0.00      WT1  H
+ATOM  11423  H2  TIP3W7563     -17.334 -13.687  -8.625  1.00  0.00      WT1  H
+ATOM  11424  OH2 TIP3W7567      13.600 -16.797  -5.235  1.00  0.00      WT1  O
+ATOM  11425  H1  TIP3W7567      12.950 -16.219  -5.719  1.00  0.00      WT1  H
+ATOM  11426  H2  TIP3W7567      13.044 -17.028  -4.449  1.00  0.00      WT1  H
+ATOM  11427  OH2 TIP3W7568     -18.905 -25.063   0.632  1.00  0.00      WT1  O
+ATOM  11428  H1  TIP3W7568     -19.006 -24.940   1.570  1.00  0.00      WT1  H
+ATOM  11429  H2  TIP3W7568     -18.955 -24.146   0.306  1.00  0.00      WT1  H
+ATOM  11430  OH2 TIP3W7572      19.017 -20.930  13.787  1.00  0.00      WT1  O
+ATOM  11431  H1  TIP3W7572      19.951 -20.998  13.622  1.00  0.00      WT1  H
+ATOM  11432  H2  TIP3W7572      18.736 -21.818  14.095  1.00  0.00      WT1  H
+ATOM  11433  OH2 TIP3W7576     -20.981 -19.255  21.749  1.00  0.00      WT1  O
+ATOM  11434  H1  TIP3W7576     -20.661 -18.628  22.449  1.00  0.00      WT1  H
+ATOM  11435  H2  TIP3W7576     -21.664 -19.803  22.300  1.00  0.00      WT1  H
+ATOM  11436  OH2 TIP3W7592     -17.977  -7.751  10.732  1.00  0.00      WT1  O
+ATOM  11437  H1  TIP3W7592     -18.297  -7.218  11.516  1.00  0.00      WT1  H
+ATOM  11438  H2  TIP3W7592     -18.273  -8.644  11.004  1.00  0.00      WT1  H
+ATOM  11439  OH2 TIP3W7597      17.419 -16.150  19.314  1.00  0.00      WT1  O
+ATOM  11440  H1  TIP3W7597      18.303 -15.996  19.581  1.00  0.00      WT1  H
+ATOM  11441  H2  TIP3W7597      17.470 -15.657  18.479  1.00  0.00      WT1  H
+ATOM  11442  OH2 TIP3W7603     -17.940   4.298 -17.655  1.00  0.00      WT1  O
+ATOM  11443  H1  TIP3W7603     -18.780   4.851 -17.782  1.00  0.00      WT1  H
+ATOM  11444  H2  TIP3W7603     -17.490   4.484 -18.454  1.00  0.00      WT1  H
+ATOM  11445  OH2 TIP3W7605     -15.899  -7.554 -12.846  1.00  0.00      WT1  O
+ATOM  11446  H1  TIP3W7605     -14.998  -7.524 -12.465  1.00  0.00      WT1  H
+ATOM  11447  H2  TIP3W7605     -15.742  -7.775 -13.775  1.00  0.00      WT1  H
+ATOM  11448  OH2 TIP3W7612      17.388 -18.354  -4.171  1.00  0.00      WT1  O
+ATOM  11449  H1  TIP3W7612      16.730 -18.834  -4.722  1.00  0.00      WT1  H
+ATOM  11450  H2  TIP3W7612      16.816 -17.978  -3.580  1.00  0.00      WT1  H
+ATOM  11451  OH2 TIP3W7617      21.073 -15.065  13.986  1.00  0.00      WT1  O
+ATOM  11452  H1  TIP3W7617      20.723 -14.837  13.103  1.00  0.00      WT1  H
+ATOM  11453  H2  TIP3W7617      21.750 -15.667  13.817  1.00  0.00      WT1  H
+ATOM  11454  OH2 TIP3W7630     -20.407 -18.943 -16.017  1.00  0.00      WT1  O
+ATOM  11455  H1  TIP3W7630     -19.867 -18.346 -15.457  1.00  0.00      WT1  H
+ATOM  11456  H2  TIP3W7630     -20.946 -19.386 -15.351  1.00  0.00      WT1  H
+ATOM  11457  OH2 TIP3W7631     -20.660 -10.968  -6.167  1.00  0.00      WT1  O
+ATOM  11458  H1  TIP3W7631     -19.914 -10.590  -6.649  1.00  0.00      WT1  H
+ATOM  11459  H2  TIP3W7631     -20.188 -11.495  -5.532  1.00  0.00      WT1  H
+ATOM  11460  OH2 TIP3W7634     -19.272 -20.456  10.074  1.00  0.00      WT1  O
+ATOM  11461  H1  TIP3W7634     -19.405 -20.070   9.179  1.00  0.00      WT1  H
+ATOM  11462  H2  TIP3W7634     -18.520 -21.007   9.815  1.00  0.00      WT1  H
+ATOM  11463  OH2 TIP3W7638     -13.953  -2.718  21.168  1.00  0.00      WT1  O
+ATOM  11464  H1  TIP3W7638     -14.486  -3.463  21.043  1.00  0.00      WT1  H
+ATOM  11465  H2  TIP3W7638     -14.065  -2.203  20.360  1.00  0.00      WT1  H
+ATOM  11466  OH2 TIP3W7643      13.067  -6.550 -19.240  1.00  0.00      WT1  O
+ATOM  11467  H1  TIP3W7643      13.370  -6.224 -18.381  1.00  0.00      WT1  H
+ATOM  11468  H2  TIP3W7643      13.550  -5.946 -19.836  1.00  0.00      WT1  H
+ATOM  11469  OH2 TIP3W7647     -21.279  -7.080 -13.061  1.00  0.00      WT1  O
+ATOM  11470  H1  TIP3W7647     -20.334  -6.944 -13.117  1.00  0.00      WT1  H
+ATOM  11471  H2  TIP3W7647     -21.464  -7.852 -13.722  1.00  0.00      WT1  H
+ATOM  11472  OH2 TIP3W7650     -18.488  -4.891 -18.753  1.00  0.00      WT1  O
+ATOM  11473  H1  TIP3W7650     -18.717  -5.580 -18.129  1.00  0.00      WT1  H
+ATOM  11474  H2  TIP3W7650     -17.502  -4.833 -18.601  1.00  0.00      WT1  H
+ATOM  11475  OH2 TIP3W7661     -19.546 -16.581  14.583  1.00  0.00      WT1  O
+ATOM  11476  H1  TIP3W7661     -20.034 -15.770  14.282  1.00  0.00      WT1  H
+ATOM  11477  H2  TIP3W7661     -20.312 -17.195  14.966  1.00  0.00      WT1  H
+ATOM  11478  OH2 TIP3W7668       9.445  -6.159  -9.416  1.00  0.00      WT1  O
+ATOM  11479  H1  TIP3W7668       8.994  -5.273  -9.249  1.00  0.00      WT1  H
+ATOM  11480  H2  TIP3W7668       9.839  -6.371  -8.548  1.00  0.00      WT1  H
+ATOM  11481  OH2 TIP3W7675      20.216  -1.520   1.351  1.00  0.00      WT1  O
+ATOM  11482  H1  TIP3W7675      19.729  -1.294   0.516  1.00  0.00      WT1  H
+ATOM  11483  H2  TIP3W7675      21.179  -1.416   1.070  1.00  0.00      WT1  H
+ATOM  11484  OH2 TIP3W7676     -15.553 -20.922   8.773  1.00  0.00      WT1  O
+ATOM  11485  H1  TIP3W7676     -14.657 -21.076   9.098  1.00  0.00      WT1  H
+ATOM  11486  H2  TIP3W7676     -16.041 -21.647   9.132  1.00  0.00      WT1  H
+ATOM  11487  OH2 TIP3W7689      11.819   9.910 -16.223  1.00  0.00      WT1  O
+ATOM  11488  H1  TIP3W7689      11.769   9.405 -17.077  1.00  0.00      WT1  H
+ATOM  11489  H2  TIP3W7689      12.440   9.377 -15.660  1.00  0.00      WT1  H
+ATOM  11490  OH2 TIP3W7690      11.190  -7.955 -17.591  1.00  0.00      WT1  O
+ATOM  11491  H1  TIP3W7690      11.535  -7.750 -18.509  1.00  0.00      WT1  H
+ATOM  11492  H2  TIP3W7690      11.157  -7.100 -17.139  1.00  0.00      WT1  H
+ATOM  11493  OH2 TIP3W7692      19.283  13.533  -7.880  1.00  0.00      WT1  O
+ATOM  11494  H1  TIP3W7692      19.555  13.883  -8.740  1.00  0.00      WT1  H
+ATOM  11495  H2  TIP3W7692      18.276  13.521  -7.887  1.00  0.00      WT1  H
+ATOM  11496  OH2 TIP3W7698      19.707 -16.137  -7.749  1.00  0.00      WT1  O
+ATOM  11497  H1  TIP3W7698      20.446 -15.463  -7.864  1.00  0.00      WT1  H
+ATOM  11498  H2  TIP3W7698      20.134 -16.720  -7.118  1.00  0.00      WT1  H
+ATOM  11499  OH2 TIP3W7702      11.248  -9.135  19.948  1.00  0.00      WT1  O
+ATOM  11500  H1  TIP3W7702      11.253 -10.065  19.610  1.00  0.00      WT1  H
+ATOM  11501  H2  TIP3W7702      10.361  -8.772  19.891  1.00  0.00      WT1  H
+ATOM  11502  OH2 TIP3W7707     -21.898 -29.626 -16.080  1.00  0.00      WT1  O
+ATOM  11503  H1  TIP3W7707     -21.098 -29.217 -16.491  1.00  0.00      WT1  H
+ATOM  11504  H2  TIP3W7707     -22.533 -28.978 -16.264  1.00  0.00      WT1  H
+ATOM  11505  OH2 TIP3W7711      18.413   0.586 -20.291  1.00  0.00      WT1  O
+ATOM  11506  H1  TIP3W7711      18.225  -0.225 -19.881  1.00  0.00      WT1  H
+ATOM  11507  H2  TIP3W7711      18.513   1.183 -19.559  1.00  0.00      WT1  H
+ATOM  11508  OH2 TIP3W7712      17.162  -7.069  -2.363  1.00  0.00      WT1  O
+ATOM  11509  H1  TIP3W7712      17.919  -7.099  -1.757  1.00  0.00      WT1  H
+ATOM  11510  H2  TIP3W7712      16.437  -7.298  -1.784  1.00  0.00      WT1  H
+ATOM  11511  OH2 TIP3W7714      18.907  -7.250   0.026  1.00  0.00      WT1  O
+ATOM  11512  H1  TIP3W7714      19.769  -6.900  -0.101  1.00  0.00      WT1  H
+ATOM  11513  H2  TIP3W7714      19.090  -8.152   0.387  1.00  0.00      WT1  H
+ATOM  11514  OH2 TIP3W7715     -19.679   6.048  -1.187  1.00  0.00      WT1  O
+ATOM  11515  H1  TIP3W7715     -20.037   5.879  -0.296  1.00  0.00      WT1  H
+ATOM  11516  H2  TIP3W7715     -19.183   6.942  -1.094  1.00  0.00      WT1  H
+ATOM  11517  OH2 TIP3W7716     -15.184  -3.747 -12.833  1.00  0.00      WT1  O
+ATOM  11518  H1  TIP3W7716     -15.977  -3.254 -12.660  1.00  0.00      WT1  H
+ATOM  11519  H2  TIP3W7716     -14.949  -3.495 -13.708  1.00  0.00      WT1  H
+ATOM  11520  OH2 TIP3W7736      19.752   9.318  -2.943  1.00  0.00      WT1  O
+ATOM  11521  H1  TIP3W7736      19.667   8.492  -2.513  1.00  0.00      WT1  H
+ATOM  11522  H2  TIP3W7736      19.427   9.203  -3.829  1.00  0.00      WT1  H
+ATOM  11523  OH2 TIP3W7739     -17.989  -9.022  -0.915  1.00  0.00      WT1  O
+ATOM  11524  H1  TIP3W7739     -18.671  -8.887  -1.590  1.00  0.00      WT1  H
+ATOM  11525  H2  TIP3W7739     -18.174  -8.265  -0.337  1.00  0.00      WT1  H
+ATOM  11526  OH2 TIP3W7748     -21.199   0.345 -21.342  1.00  0.00      WT1  O
+ATOM  11527  H1  TIP3W7748     -20.347   0.350 -21.668  1.00  0.00      WT1  H
+ATOM  11528  H2  TIP3W7748     -21.070   0.321 -20.394  1.00  0.00      WT1  H
+ATOM  11529  OH2 TIP3W7750      20.910   8.960 -20.131  1.00  0.00      WT1  O
+ATOM  11530  H1  TIP3W7750      21.474   9.013 -20.977  1.00  0.00      WT1  H
+ATOM  11531  H2  TIP3W7750      21.500   8.697 -19.478  1.00  0.00      WT1  H
+ATOM  11532  OH2 TIP3W7754      14.080   7.848 -19.659  1.00  0.00      WT1  O
+ATOM  11533  H1  TIP3W7754      14.590   7.029 -19.752  1.00  0.00      WT1  H
+ATOM  11534  H2  TIP3W7754      14.820   8.470 -19.695  1.00  0.00      WT1  H
+ATOM  11535  OH2 TIP3W7755      21.247   4.710 -11.550  1.00  0.00      WT1  O
+ATOM  11536  H1  TIP3W7755      20.942   5.501 -11.995  1.00  0.00      WT1  H
+ATOM  11537  H2  TIP3W7755      20.463   4.181 -11.593  1.00  0.00      WT1  H
+ATOM  11538  OH2 TIP3W7756      18.503   7.314  15.551  1.00  0.00      WT1  O
+ATOM  11539  H1  TIP3W7756      18.325   6.843  16.387  1.00  0.00      WT1  H
+ATOM  11540  H2  TIP3W7756      17.630   7.445  15.132  1.00  0.00      WT1  H
+ATOM  11541  OH2 TIP3W7762      16.042  12.596   9.265  1.00  0.00      WT1  O
+ATOM  11542  H1  TIP3W7762      15.384  11.943   9.631  1.00  0.00      WT1  H
+ATOM  11543  H2  TIP3W7762      16.537  12.068   8.649  1.00  0.00      WT1  H
+ATOM  11544  OH2 TIP3W7773      15.912  10.482 -19.040  1.00  0.00      WT1  O
+ATOM  11545  H1  TIP3W7773      16.514  11.203 -18.948  1.00  0.00      WT1  H
+ATOM  11546  H2  TIP3W7773      16.132  10.056 -19.895  1.00  0.00      WT1  H
+ATOM  11547  OH2 TIP3W7784     -20.059   8.803  21.997  1.00  0.00      WT1  O
+ATOM  11548  H1  TIP3W7784     -19.347   8.134  22.222  1.00  0.00      WT1  H
+ATOM  11549  H2  TIP3W7784     -20.425   8.378  21.104  1.00  0.00      WT1  H
+ATOM  11550  OH2 TIP3W7798      20.180  11.248  -6.747  1.00  0.00      WT1  O
+ATOM  11551  H1  TIP3W7798      20.793  11.693  -6.137  1.00  0.00      WT1  H
+ATOM  11552  H2  TIP3W7798      19.693  11.959  -7.127  1.00  0.00      WT1  H
+ATOM  11553  OH2 TIP3W7818      21.697  16.550 -10.959  1.00  0.00      WT1  O
+ATOM  11554  H1  TIP3W7818      22.288  17.278 -10.935  1.00  0.00      WT1  H
+ATOM  11555  H2  TIP3W7818      20.828  17.016 -10.913  1.00  0.00      WT1  H
+ATOM  11556  OH2 TIP3W7825     -14.922  14.968   4.433  1.00  0.00      WT1  O
+ATOM  11557  H1  TIP3W7825     -14.682  15.001   3.558  1.00  0.00      WT1  H
+ATOM  11558  H2  TIP3W7825     -15.669  14.349   4.436  1.00  0.00      WT1  H
+ATOM  11559  OH2 TIP3W7831      20.476  20.974  21.966  1.00  0.00      WT1  O
+ATOM  11560  H1  TIP3W7831      19.698  21.431  21.697  1.00  0.00      WT1  H
+ATOM  11561  H2  TIP3W7831      21.159  21.511  21.696  1.00  0.00      WT1  H
+ATOM  11562  OH2 TIP3W7833     -21.173  12.652 -22.390  1.00  0.00      WT1  O
+ATOM  11563  H1  TIP3W7833     -20.602  13.364 -21.968  1.00  0.00      WT1  H
+ATOM  11564  H2  TIP3W7833     -20.568  12.148 -22.851  1.00  0.00      WT1  H
+ATOM  11565  OH2 TIP3W7846     -21.438  18.439  12.085  1.00  0.00      WT1  O
+ATOM  11566  H1  TIP3W7846     -20.991  18.711  11.274  1.00  0.00      WT1  H
+ATOM  11567  H2  TIP3W7846     -20.736  18.123  12.680  1.00  0.00      WT1  H
+ATOM  11568  OH2 TIP3W7859      17.218  12.843 -19.546  1.00  0.00      WT1  O
+ATOM  11569  H1  TIP3W7859      16.805  13.497 -19.013  1.00  0.00      WT1  H
+ATOM  11570  H2  TIP3W7859      17.453  13.372 -20.331  1.00  0.00      WT1  H
+ATOM  11571  OH2 TIP3W7860      14.421 -17.317   5.057  1.00  0.00      WT1  O
+ATOM  11572  H1  TIP3W7860      13.710 -17.997   5.283  1.00  0.00      WT1  H
+ATOM  11573  H2  TIP3W7860      14.371 -17.329   4.084  1.00  0.00      WT1  H
+ATOM  11574  OH2 TIP3W7873      20.017  11.266  20.112  1.00  0.00      WT1  O
+ATOM  11575  H1  TIP3W7873      19.348  10.781  19.558  1.00  0.00      WT1  H
+ATOM  11576  H2  TIP3W7873      19.873  10.848  21.025  1.00  0.00      WT1  H
+ATOM  11577  OH2 TIP3W7888       9.383  20.414  14.065  1.00  0.00      WT1  O
+ATOM  11578  H1  TIP3W7888      10.165  19.989  14.331  1.00  0.00      WT1  H
+ATOM  11579  H2  TIP3W7888       8.849  19.675  13.770  1.00  0.00      WT1  H
+ATOM  11580  OH2 TIP3W7904      16.554 -31.859   6.034  1.00  0.00      WT1  O
+ATOM  11581  H1  TIP3W7904      16.053 -32.348   5.333  1.00  0.00      WT1  H
+ATOM  11582  H2  TIP3W7904      17.232 -31.310   5.576  1.00  0.00      WT1  H
+ATOM  11583  OH2 TIP3W7905      20.375  20.855 -14.858  1.00  0.00      WT1  O
+ATOM  11584  H1  TIP3W7905      20.312  21.615 -14.233  1.00  0.00      WT1  H
+ATOM  11585  H2  TIP3W7905      19.525  20.809 -15.373  1.00  0.00      WT1  H
+ATOM  11586  OH2 TIP3W7920      16.888  30.596 -19.457  1.00  0.00      WT1  O
+ATOM  11587  H1  TIP3W7920      17.025  31.552 -19.495  1.00  0.00      WT1  H
+ATOM  11588  H2  TIP3W7920      16.050  30.534 -19.027  1.00  0.00      WT1  H
+ATOM  11589  OH2 TIP3W7922      22.063 -25.277  -5.959  1.00  0.00      WT1  O
+ATOM  11590  H1  TIP3W7922      21.930 -24.314  -5.767  1.00  0.00      WT1  H
+ATOM  11591  H2  TIP3W7922      22.232 -25.304  -6.962  1.00  0.00      WT1  H
+ATOM  11592  OH2 TIP3W7925     -21.982  27.970   4.780  1.00  0.00      WT1  O
+ATOM  11593  H1  TIP3W7925     -21.413  27.580   5.487  1.00  0.00      WT1  H
+ATOM  11594  H2  TIP3W7925     -21.377  28.257   4.091  1.00  0.00      WT1  H
+ATOM  11595  OH2 TIP3W7944     -19.710  29.272  -8.255  1.00  0.00      WT1  O
+ATOM  11596  H1  TIP3W7944     -19.338  28.403  -8.426  1.00  0.00      WT1  H
+ATOM  11597  H2  TIP3W7944     -19.318  29.780  -8.954  1.00  0.00      WT1  H
+ATOM  11598  OH2 TIP3W7945     -13.351 -26.820   0.135  1.00  0.00      WT1  O
+ATOM  11599  H1  TIP3W7945     -13.128 -26.272   0.905  1.00  0.00      WT1  H
+ATOM  11600  H2  TIP3W7945     -14.101 -26.276  -0.222  1.00  0.00      WT1  H
+ATOM  11601  OH2 TIP3W7951     -19.141 -28.540  15.755  1.00  0.00      WT1  O
+ATOM  11602  H1  TIP3W7951     -18.785 -29.089  15.015  1.00  0.00      WT1  H
+ATOM  11603  H2  TIP3W7951     -19.400 -29.189  16.432  1.00  0.00      WT1  H
+ATOM  11604  OH2 TIP3W7959     -19.400  27.884 -22.415  1.00  0.00      WT1  O
+ATOM  11605  H1  TIP3W7959     -18.654  27.744 -23.016  1.00  0.00      WT1  H
+ATOM  11606  H2  TIP3W7959     -20.045  27.379 -22.924  1.00  0.00      WT1  H
+ATOM  11607  OH2 TIP3W7964      14.743 -12.988  -8.391  1.00  0.00      WT1  O
+ATOM  11608  H1  TIP3W7964      15.621 -13.119  -7.907  1.00  0.00      WT1  H
+ATOM  11609  H2  TIP3W7964      14.419 -13.888  -8.502  1.00  0.00      WT1  H
+ATOM  11610  OH2 TIP3W7979     -19.486  26.754 -17.895  1.00  0.00      WT1  O
+ATOM  11611  H1  TIP3W7979     -20.106  25.987 -17.823  1.00  0.00      WT1  H
+ATOM  11612  H2  TIP3W7979     -19.769  27.178 -18.680  1.00  0.00      WT1  H
+ATOM  11613  OH2 TIP3W7985     -22.137 -25.041 -14.054  1.00  0.00      WT1  O
+ATOM  11614  H1  TIP3W7985     -22.384 -25.928 -14.099  1.00  0.00      WT1  H
+ATOM  11615  H2  TIP3W7985     -21.790 -24.844 -14.938  1.00  0.00      WT1  H
+ATOM  11616  OH2 TIP3W7988      17.674  -7.412   4.813  1.00  0.00      WT1  O
+ATOM  11617  H1  TIP3W7988      18.050  -8.291   5.170  1.00  0.00      WT1  H
+ATOM  11618  H2  TIP3W7988      17.723  -6.784   5.558  1.00  0.00      WT1  H
+ATOM  11619  OH2 TIP3W8000     -21.473  28.554  22.088  1.00  0.00      WT1  O
+ATOM  11620  H1  TIP3W8000     -22.215  28.630  21.482  1.00  0.00      WT1  H
+ATOM  11621  H2  TIP3W8000     -21.133  27.667  21.963  1.00  0.00      WT1  H
+ATOM  11622  OH2 TIP3W8014     -19.082 -10.617  10.816  1.00  0.00      WT1  O
+ATOM  11623  H1  TIP3W8014     -18.559 -10.837  10.043  1.00  0.00      WT1  H
+ATOM  11624  H2  TIP3W8014     -19.742 -10.036  10.441  1.00  0.00      WT1  H
+ATOM  11625  OH2 TIP3W8023     -21.673 -20.087 -22.257  1.00  0.00      WT1  O
+ATOM  11626  H1  TIP3W8023     -21.963 -20.707 -22.926  1.00  0.00      WT1  H
+ATOM  11627  H2  TIP3W8023     -21.296 -20.623 -21.566  1.00  0.00      WT1  H
+ATOM  11628  OH2 TIP3W8024     -18.477  -6.418 -13.045  1.00  0.00      WT1  O
+ATOM  11629  H1  TIP3W8024     -17.583  -6.762 -12.844  1.00  0.00      WT1  H
+ATOM  11630  H2  TIP3W8024     -18.269  -5.639 -13.611  1.00  0.00      WT1  H
+ATOM  11631  OH2 TIP3W8029     -14.697 -15.410  -8.834  1.00  0.00      WT1  O
+ATOM  11632  H1  TIP3W8029     -14.651 -15.226  -9.836  1.00  0.00      WT1  H
+ATOM  11633  H2  TIP3W8029     -13.984 -14.845  -8.460  1.00  0.00      WT1  H
+ATOM  11634  OH2 TIP3W8030      20.551 -13.752 -10.990  1.00  0.00      WT1  O
+ATOM  11635  H1  TIP3W8030      20.575 -13.573 -12.005  1.00  0.00      WT1  H
+ATOM  11636  H2  TIP3W8030      20.614 -12.912 -10.606  1.00  0.00      WT1  H
+ATOM  11637  OH2 TIP3W8034     -21.085 -26.982  21.347  1.00  0.00      WT1  O
+ATOM  11638  H1  TIP3W8034     -20.138 -27.221  21.496  1.00  0.00      WT1  H
+ATOM  11639  H2  TIP3W8034     -21.054 -26.103  21.770  1.00  0.00      WT1  H
+ATOM  11640  OH2 TIP3W8046     -19.356  -9.525 -11.458  1.00  0.00      WT1  O
+ATOM  11641  H1  TIP3W8046     -18.985 -10.457 -11.524  1.00  0.00      WT1  H
+ATOM  11642  H2  TIP3W8046     -19.725  -9.415 -12.341  1.00  0.00      WT1  H
+ATOM  11643  OH2 TIP3W8055     -16.424 -14.696  11.893  1.00  0.00      WT1  O
+ATOM  11644  H1  TIP3W8055     -15.942 -14.741  12.719  1.00  0.00      WT1  H
+ATOM  11645  H2  TIP3W8055     -16.020 -13.914  11.457  1.00  0.00      WT1  H
+ATOM  11646  OH2 TIP3W8064     -17.966 -10.072 -16.064  1.00  0.00      WT1  O
+ATOM  11647  H1  TIP3W8064     -18.832  -9.816 -15.604  1.00  0.00      WT1  H
+ATOM  11648  H2  TIP3W8064     -17.408 -10.058 -15.287  1.00  0.00      WT1  H
+ATOM  11649  OH2 TIP3W8068     -21.462  -9.445  -9.680  1.00  0.00      WT1  O
+ATOM  11650  H1  TIP3W8068     -20.749  -9.506 -10.334  1.00  0.00      WT1  H
+ATOM  11651  H2  TIP3W8068     -21.901  -8.608  -9.884  1.00  0.00      WT1  H
+ATOM  11652  OH2 TIP3W8070      10.879 -24.905 -16.074  1.00  0.00      WT1  O
+ATOM  11653  H1  TIP3W8070      10.754 -25.278 -17.002  1.00  0.00      WT1  H
+ATOM  11654  H2  TIP3W8070      11.154 -25.674 -15.518  1.00  0.00      WT1  H
+ATOM  11655  OH2 TIP3W8073      13.940 -15.026   6.316  1.00  0.00      WT1  O
+ATOM  11656  H1  TIP3W8073      14.369 -15.754   5.839  1.00  0.00      WT1  H
+ATOM  11657  H2  TIP3W8073      14.007 -15.316   7.234  1.00  0.00      WT1  H
+ATOM  11658  OH2 TIP3W8076     -15.220  -8.141   5.697  1.00  0.00      WT1  O
+ATOM  11659  H1  TIP3W8076     -16.066  -8.149   6.221  1.00  0.00      WT1  H
+ATOM  11660  H2  TIP3W8076     -15.509  -8.409   4.790  1.00  0.00      WT1  H
+ATOM  11661  OH2 TIP3W8087      21.094 -22.463 -22.566  1.00  0.00      WT1  O
+ATOM  11662  H1  TIP3W8087      20.591 -23.176 -22.875  1.00  0.00      WT1  H
+ATOM  11663  H2  TIP3W8087      21.378 -22.831 -21.677  1.00  0.00      WT1  H
+ATOM  11664  OH2 TIP3W8091      21.489  -5.348  -9.484  1.00  0.00      WT1  O
+ATOM  11665  H1  TIP3W8091      20.966  -5.466  -8.634  1.00  0.00      WT1  H
+ATOM  11666  H2  TIP3W8091      20.837  -5.289 -10.227  1.00  0.00      WT1  H
+ATOM  11667  OH2 TIP3W8094     -13.851  -7.785  15.734  1.00  0.00      WT1  O
+ATOM  11668  H1  TIP3W8094     -13.117  -8.385  15.521  1.00  0.00      WT1  H
+ATOM  11669  H2  TIP3W8094     -14.314  -7.791  14.910  1.00  0.00      WT1  H
+ATOM  11670  OH2 TIP3W8097     -10.765 -10.504  20.240  1.00  0.00      WT1  O
+ATOM  11671  H1  TIP3W8097     -11.019  -9.587  20.174  1.00  0.00      WT1  H
+ATOM  11672  H2  TIP3W8097     -11.161 -10.890  19.444  1.00  0.00      WT1  H
+ATOM  11673  OH2 TIP3W8107      19.107  -5.743 -19.487  1.00  0.00      WT1  O
+ATOM  11674  H1  TIP3W8107      18.264  -6.096 -19.892  1.00  0.00      WT1  H
+ATOM  11675  H2  TIP3W8107      19.744  -6.342 -19.984  1.00  0.00      WT1  H
+ATOM  11676  OH2 TIP3W8109      18.074 -15.748 -20.585  1.00  0.00      WT1  O
+ATOM  11677  H1  TIP3W8109      18.120 -14.966 -21.044  1.00  0.00      WT1  H
+ATOM  11678  H2  TIP3W8109      17.841 -15.436 -19.693  1.00  0.00      WT1  H
+ATOM  11679  OH2 TIP3W8113      19.575  -6.255 -14.106  1.00  0.00      WT1  O
+ATOM  11680  H1  TIP3W8113      18.554  -6.095 -14.090  1.00  0.00      WT1  H
+ATOM  11681  H2  TIP3W8113      19.924  -5.699 -14.833  1.00  0.00      WT1  H
+ATOM  11682  OH2 TIP3W8133     -21.548  -2.602   1.146  1.00  0.00      WT1  O
+ATOM  11683  H1  TIP3W8133     -21.408  -3.546   0.933  1.00  0.00      WT1  H
+ATOM  11684  H2  TIP3W8133     -21.939  -2.673   2.037  1.00  0.00      WT1  H
+ATOM  11685  OH2 TIP3W8136     -21.172  -0.977 -10.892  1.00  0.00      WT1  O
+ATOM  11686  H1  TIP3W8136     -20.511  -1.442 -11.443  1.00  0.00      WT1  H
+ATOM  11687  H2  TIP3W8136     -20.844  -0.053 -10.853  1.00  0.00      WT1  H
+ATOM  11688  OH2 TIP3W8140     -18.712  -0.355  17.072  1.00  0.00      WT1  O
+ATOM  11689  H1  TIP3W8140     -18.906  -1.314  17.027  1.00  0.00      WT1  H
+ATOM  11690  H2  TIP3W8140     -19.466   0.012  16.500  1.00  0.00      WT1  H
+ATOM  11691  OH2 TIP3W8173     -21.309  12.594 -10.400  1.00  0.00      WT1  O
+ATOM  11692  H1  TIP3W8173     -20.538  12.390 -10.901  1.00  0.00      WT1  H
+ATOM  11693  H2  TIP3W8173     -20.857  12.968  -9.524  1.00  0.00      WT1  H
+ATOM  11694  OH2 TIP3W8174     -19.823  -5.511 -10.890  1.00  0.00      WT1  O
+ATOM  11695  H1  TIP3W8174     -19.185  -6.043 -11.449  1.00  0.00      WT1  H
+ATOM  11696  H2  TIP3W8174     -19.835  -4.682 -11.335  1.00  0.00      WT1  H
+ATOM  11697  OH2 TIP3W8176     -18.472   1.582   5.083  1.00  0.00      WT1  O
+ATOM  11698  H1  TIP3W8176     -18.204   2.532   4.905  1.00  0.00      WT1  H
+ATOM  11699  H2  TIP3W8176     -18.239   1.499   6.012  1.00  0.00      WT1  H
+ATOM  11700  OH2 TIP3W8181      20.755  14.348  -1.149  1.00  0.00      WT1  O
+ATOM  11701  H1  TIP3W8181      20.794  15.131  -1.735  1.00  0.00      WT1  H
+ATOM  11702  H2  TIP3W8181      20.204  13.750  -1.668  1.00  0.00      WT1  H
+ATOM  11703  OH2 TIP3W8185      14.994  -6.303  13.521  1.00  0.00      WT1  O
+ATOM  11704  H1  TIP3W8185      14.222  -6.771  13.162  1.00  0.00      WT1  H
+ATOM  11705  H2  TIP3W8185      15.109  -6.793  14.384  1.00  0.00      WT1  H
+ATOM  11706  OH2 TIP3W8193     -20.790   2.969 -16.236  1.00  0.00      WT1  O
+ATOM  11707  H1  TIP3W8193     -21.724   2.971 -16.572  1.00  0.00      WT1  H
+ATOM  11708  H2  TIP3W8193     -20.404   3.763 -16.841  1.00  0.00      WT1  H
+ATOM  11709  OH2 TIP3W8201      21.424  -6.282  11.358  1.00  0.00      WT1  O
+ATOM  11710  H1  TIP3W8201      20.736  -6.552  10.705  1.00  0.00      WT1  H
+ATOM  11711  H2  TIP3W8201      21.964  -5.622  10.916  1.00  0.00      WT1  H
+ATOM  11712  OH2 TIP3W8202     -10.934  -1.258  21.049  1.00  0.00      WT1  O
+ATOM  11713  H1  TIP3W8202      -9.974  -1.172  21.383  1.00  0.00      WT1  H
+ATOM  11714  H2  TIP3W8202     -11.321  -1.934  21.600  1.00  0.00      WT1  H
+ATOM  11715  OH2 TIP3W8206     -11.673  -6.074  16.168  1.00  0.00      WT1  O
+ATOM  11716  H1  TIP3W8206     -12.364  -6.702  15.977  1.00  0.00      WT1  H
+ATOM  11717  H2  TIP3W8206     -11.082  -6.697  16.678  1.00  0.00      WT1  H
+ATOM  11718  OH2 TIP3W8212      21.490  14.227 -12.390  1.00  0.00      WT1  O
+ATOM  11719  H1  TIP3W8212      22.266  13.703 -12.389  1.00  0.00      WT1  H
+ATOM  11720  H2  TIP3W8212      21.799  15.079 -12.051  1.00  0.00      WT1  H
+ATOM  11721  OH2 TIP3W8215      21.822   9.711  -8.581  1.00  0.00      WT1  O
+ATOM  11722  H1  TIP3W8215      21.361  10.496  -8.179  1.00  0.00      WT1  H
+ATOM  11723  H2  TIP3W8215      21.999   9.166  -7.805  1.00  0.00      WT1  H
+ATOM  11724  OH2 TIP3W8218     -22.096  15.484  -5.561  1.00  0.00      WT1  O
+ATOM  11725  H1  TIP3W8218     -22.198  15.906  -6.405  1.00  0.00      WT1  H
+ATOM  11726  H2  TIP3W8218     -21.167  15.577  -5.496  1.00  0.00      WT1  H
+ATOM  11727  OH2 TIP3W8222     -18.109   6.977  11.222  1.00  0.00      WT1  O
+ATOM  11728  H1  TIP3W8222     -17.982   6.299  10.547  1.00  0.00      WT1  H
+ATOM  11729  H2  TIP3W8222     -18.476   6.406  11.953  1.00  0.00      WT1  H
+ATOM  11730  OH2 TIP3W8229     -19.552  19.713   5.766  1.00  0.00      WT1  O
+ATOM  11731  H1  TIP3W8229     -19.716  20.616   5.676  1.00  0.00      WT1  H
+ATOM  11732  H2  TIP3W8229     -18.920  19.762   6.509  1.00  0.00      WT1  H
+ATOM  11733  OH2 TIP3W8241     -15.769  15.382  11.044  1.00  0.00      WT1  O
+ATOM  11734  H1  TIP3W8241     -15.300  15.827  10.375  1.00  0.00      WT1  H
+ATOM  11735  H2  TIP3W8241     -16.467  14.970  10.603  1.00  0.00      WT1  H
+ATOM  11736  OH2 TIP3W8243      22.010  10.845  11.095  1.00  0.00      WT1  O
+ATOM  11737  H1  TIP3W8243      22.098  10.403  11.991  1.00  0.00      WT1  H
+ATOM  11738  H2  TIP3W8243      21.565  11.678  11.170  1.00  0.00      WT1  H
+ATOM  11739  OH2 TIP3W8260     -20.979  24.345  -8.381  1.00  0.00      WT1  O
+ATOM  11740  H1  TIP3W8260     -21.575  23.561  -8.438  1.00  0.00      WT1  H
+ATOM  11741  H2  TIP3W8260     -21.073  24.695  -9.297  1.00  0.00      WT1  H
+ATOM  11742  OH2 TIP3W8262      21.900  12.122   6.386  1.00  0.00      WT1  O
+ATOM  11743  H1  TIP3W8262      21.624  11.257   5.899  1.00  0.00      WT1  H
+ATOM  11744  H2  TIP3W8262      21.404  12.754   5.880  1.00  0.00      WT1  H
+ATOM  11745  OH2 TIP3W8263     -19.347   4.337   4.928  1.00  0.00      WT1  O
+ATOM  11746  H1  TIP3W8263     -19.979   3.945   5.528  1.00  0.00      WT1  H
+ATOM  11747  H2  TIP3W8263     -19.877   4.596   4.133  1.00  0.00      WT1  H
+ATOM  11748  OH2 TIP3W8264     -21.937  21.583  11.441  1.00  0.00      WT1  O
+ATOM  11749  H1  TIP3W8264     -22.027  20.712  11.913  1.00  0.00      WT1  H
+ATOM  11750  H2  TIP3W8264     -21.013  21.901  11.620  1.00  0.00      WT1  H
+ATOM  11751  OH2 TIP3W8265     -20.526   2.415  14.003  1.00  0.00      WT1  O
+ATOM  11752  H1  TIP3W8265     -20.725   3.214  14.469  1.00  0.00      WT1  H
+ATOM  11753  H2  TIP3W8265     -19.567   2.478  14.085  1.00  0.00      WT1  H
+ATOM  11754  OH2 TIP3W8266     -18.207  10.752  17.799  1.00  0.00      WT1  O
+ATOM  11755  H1  TIP3W8266     -18.715  11.155  18.558  1.00  0.00      WT1  H
+ATOM  11756  H2  TIP3W8266     -18.841  10.054  17.520  1.00  0.00      WT1  H
+ATOM  11757  OH2 TIP3W8278     -21.845  31.356 -19.932  1.00  0.00      WT1  O
+ATOM  11758  H1  TIP3W8278     -21.874  31.191 -18.915  1.00  0.00      WT1  H
+ATOM  11759  H2  TIP3W8278     -22.456  30.757 -20.370  1.00  0.00      WT1  H
+ATOM  11760  OH2 TIP3W8284      21.516   5.724  10.041  1.00  0.00      WT1  O
+ATOM  11761  H1  TIP3W8284      21.257   5.673  11.002  1.00  0.00      WT1  H
+ATOM  11762  H2  TIP3W8284      22.454   5.520  10.136  1.00  0.00      WT1  H
+ATOM  11763  OH2 TIP3W8289      -7.021  16.238   7.461  1.00  0.00      WT1  O
+ATOM  11764  H1  TIP3W8289      -6.167  16.676   7.710  1.00  0.00      WT1  H
+ATOM  11765  H2  TIP3W8289      -7.078  16.482   6.539  1.00  0.00      WT1  H
+ATOM  11766  OH2 TIP3W8290     -18.066 -30.278  20.056  1.00  0.00      WT1  O
+ATOM  11767  H1  TIP3W8290     -18.588 -30.181  20.868  1.00  0.00      WT1  H
+ATOM  11768  H2  TIP3W8290     -17.178 -30.053  20.345  1.00  0.00      WT1  H
+ATOM  11769  OH2 TIP3W8305      17.842  27.684  -8.088  1.00  0.00      WT1  O
+ATOM  11770  H1  TIP3W8305      17.745  28.057  -9.023  1.00  0.00      WT1  H
+ATOM  11771  H2  TIP3W8305      18.395  28.374  -7.740  1.00  0.00      WT1  H
+ATOM  11772  OH2 TIP3W8308     -20.171  32.110  12.000  1.00  0.00      WT1  O
+ATOM  11773  H1  TIP3W8308     -20.653  31.504  11.364  1.00  0.00      WT1  H
+ATOM  11774  H2  TIP3W8308     -19.298  32.078  11.674  1.00  0.00      WT1  H
+ATOM  11775  OH2 TIP3W8309     -21.823 -27.749  18.815  1.00  0.00      WT1  O
+ATOM  11776  H1  TIP3W8309     -21.658 -27.365  19.659  1.00  0.00      WT1  H
+ATOM  11777  H2  TIP3W8309     -21.107 -28.390  18.711  1.00  0.00      WT1  H
+ATOM  11778  OH2 TIP3W8313      12.504  27.621  15.886  1.00  0.00      WT1  O
+ATOM  11779  H1  TIP3W8313      12.693  26.739  15.646  1.00  0.00      WT1  H
+ATOM  11780  H2  TIP3W8313      11.642  27.767  15.504  1.00  0.00      WT1  H
+ATOM  11781  OH2 TIP3W8318      21.284  30.564   2.075  1.00  0.00      WT1  O
+ATOM  11782  H1  TIP3W8318      21.641  31.093   1.443  1.00  0.00      WT1  H
+ATOM  11783  H2  TIP3W8318      20.387  30.664   1.918  1.00  0.00      WT1  H
+ATOM  11784  OH2 TIP3W8326      15.414 -27.895   4.492  1.00  0.00      WT1  O
+ATOM  11785  H1  TIP3W8326      15.019 -28.774   4.229  1.00  0.00      WT1  H
+ATOM  11786  H2  TIP3W8326      14.595 -27.405   4.706  1.00  0.00      WT1  H
+ATOM  11787  OH2 TIP3W8328     -19.649  22.066  21.606  1.00  0.00      WT1  O
+ATOM  11788  H1  TIP3W8328     -19.526  22.773  22.298  1.00  0.00      WT1  H
+ATOM  11789  H2  TIP3W8328     -19.502  21.190  22.074  1.00  0.00      WT1  H
+ATOM  11790  OH2 TIP3W8333      18.093  20.551  12.661  1.00  0.00      WT1  O
+ATOM  11791  H1  TIP3W8333      18.382  21.029  11.883  1.00  0.00      WT1  H
+ATOM  11792  H2  TIP3W8333      18.806  20.750  13.246  1.00  0.00      WT1  H
+ATOM  11793  OH2 TIP3W8340      14.870  28.517   1.119  1.00  0.00      WT1  O
+ATOM  11794  H1  TIP3W8340      14.684  29.147   0.374  1.00  0.00      WT1  H
+ATOM  11795  H2  TIP3W8340      14.570  27.662   0.748  1.00  0.00      WT1  H
+ATOM  11796  OH2 TIP3W8342      19.088 -24.718   6.655  1.00  0.00      WT1  O
+ATOM  11797  H1  TIP3W8342      18.932 -24.259   5.813  1.00  0.00      WT1  H
+ATOM  11798  H2  TIP3W8342      18.610 -24.259   7.396  1.00  0.00      WT1  H
+ATOM  11799  OH2 TIP3W8345      19.053 -12.073 -16.691  1.00  0.00      WT1  O
+ATOM  11800  H1  TIP3W8345      18.853 -11.475 -17.487  1.00  0.00      WT1  H
+ATOM  11801  H2  TIP3W8345      19.763 -11.692 -16.164  1.00  0.00      WT1  H
+ATOM  11802  OH2 TIP3W8350     -14.309  27.837  20.751  1.00  0.00      WT1  O
+ATOM  11803  H1  TIP3W8350     -14.291  28.799  20.408  1.00  0.00      WT1  H
+ATOM  11804  H2  TIP3W8350     -15.092  27.504  20.317  1.00  0.00      WT1  H
+ATOM  11805  OH2 TIP3W8351     -21.294  29.941  19.511  1.00  0.00      WT1  O
+ATOM  11806  H1  TIP3W8351     -21.201  30.633  20.185  1.00  0.00      WT1  H
+ATOM  11807  H2  TIP3W8351     -22.260  29.762  19.357  1.00  0.00      WT1  H
+ATOM  11808  OH2 TIP3W8352     -18.461  14.003  10.327  1.00  0.00      WT1  O
+ATOM  11809  H1  TIP3W8352     -18.387  13.060  10.479  1.00  0.00      WT1  H
+ATOM  11810  H2  TIP3W8352     -18.860  14.317  11.144  1.00  0.00      WT1  H
+ATOM  11811  OH2 TIP3W8364     -14.025 -21.483  -6.313  1.00  0.00      WT1  O
+ATOM  11812  H1  TIP3W8364     -14.670 -21.219  -6.992  1.00  0.00      WT1  H
+ATOM  11813  H2  TIP3W8364     -14.277 -22.399  -6.071  1.00  0.00      WT1  H
+ATOM  11814  OH2 TIP3W8366      15.845  21.343 -12.773  1.00  0.00      WT1  O
+ATOM  11815  H1  TIP3W8366      16.732  21.564 -12.406  1.00  0.00      WT1  H
+ATOM  11816  H2  TIP3W8366      16.027  20.512 -13.284  1.00  0.00      WT1  H
+ATOM  11817  OH2 TIP3W8368     -22.301  20.324   5.440  1.00  0.00      WT1  O
+ATOM  11818  H1  TIP3W8368     -21.968  21.107   4.882  1.00  0.00      WT1  H
+ATOM  11819  H2  TIP3W8368     -21.453  19.772   5.481  1.00  0.00      WT1  H
+ATOM  11820  OH2 TIP3W8370      -6.574 -28.339   1.047  1.00  0.00      WT1  O
+ATOM  11821  H1  TIP3W8370      -5.965 -28.621   0.327  1.00  0.00      WT1  H
+ATOM  11822  H2  TIP3W8370      -6.031 -28.399   1.819  1.00  0.00      WT1  H
+ATOM  11823  OH2 TIP3W8387     -17.065  20.487   3.180  1.00  0.00      WT1  O
+ATOM  11824  H1  TIP3W8387     -16.499  19.734   3.208  1.00  0.00      WT1  H
+ATOM  11825  H2  TIP3W8387     -17.662  20.274   2.458  1.00  0.00      WT1  H
+ATOM  11826  OH2 TIP3W8393     -20.265 -24.385  21.807  1.00  0.00      WT1  O
+ATOM  11827  H1  TIP3W8393     -20.710 -23.796  22.471  1.00  0.00      WT1  H
+ATOM  11828  H2  TIP3W8393     -20.444 -23.840  20.932  1.00  0.00      WT1  H
+ATOM  11829  OH2 TIP3W8394     -13.596 -24.776  13.558  1.00  0.00      WT1  O
+ATOM  11830  H1  TIP3W8394     -13.009 -24.106  13.876  1.00  0.00      WT1  H
+ATOM  11831  H2  TIP3W8394     -14.426 -24.686  14.129  1.00  0.00      WT1  H
+ATOM  11832  OH2 TIP3W8403     -17.835 -13.398 -20.380  1.00  0.00      WT1  O
+ATOM  11833  H1  TIP3W8403     -17.832 -13.429 -19.434  1.00  0.00      WT1  H
+ATOM  11834  H2  TIP3W8403     -17.286 -14.101 -20.582  1.00  0.00      WT1  H
+ATOM  11835  OH2 TIP3W8408     -21.995 -27.754   2.134  1.00  0.00      WT1  O
+ATOM  11836  H1  TIP3W8408     -21.839 -27.914   1.187  1.00  0.00      WT1  H
+ATOM  11837  H2  TIP3W8408     -21.330 -28.304   2.591  1.00  0.00      WT1  H
+ATOM  11838  OH2 TIP3W8409      11.367 -26.002  -0.753  1.00  0.00      WT1  O
+ATOM  11839  H1  TIP3W8409      11.718 -26.798  -1.256  1.00  0.00      WT1  H
+ATOM  11840  H2  TIP3W8409      11.981 -25.283  -0.997  1.00  0.00      WT1  H
+ATOM  11841  OH2 TIP3W8411     -19.180 -32.290  -8.701  1.00  0.00      WT1  O
+ATOM  11842  H1  TIP3W8411     -19.238 -32.163  -9.648  1.00  0.00      WT1  H
+ATOM  11843  H2  TIP3W8411     -18.208 -32.217  -8.470  1.00  0.00      WT1  H
+ATOM  11844  OH2 TIP3W8412     -14.417 -30.270  14.404  1.00  0.00      WT1  O
+ATOM  11845  H1  TIP3W8412     -14.325 -29.321  14.596  1.00  0.00      WT1  H
+ATOM  11846  H2  TIP3W8412     -14.681 -30.239  13.437  1.00  0.00      WT1  H
+ATOM  11847  OH2 TIP3W8414     -19.196 -14.684  22.597  1.00  0.00      WT1  O
+ATOM  11848  H1  TIP3W8414     -19.129 -14.070  21.867  1.00  0.00      WT1  H
+ATOM  11849  H2  TIP3W8414     -18.443 -14.496  23.139  1.00  0.00      WT1  H
+ATOM  11850  OH2 TIP3W8415     -17.311 -18.638  20.327  1.00  0.00      WT1  O
+ATOM  11851  H1  TIP3W8415     -16.769 -19.368  20.830  1.00  0.00      WT1  H
+ATOM  11852  H2  TIP3W8415     -17.922 -19.134  19.807  1.00  0.00      WT1  H
+ATOM  11853  OH2 TIP3W8425     -20.308 -28.485 -21.994  1.00  0.00      WT1  O
+ATOM  11854  H1  TIP3W8425     -19.885 -29.015 -22.634  1.00  0.00      WT1  H
+ATOM  11855  H2  TIP3W8425     -21.030 -29.001 -21.779  1.00  0.00      WT1  H
+ATOM  11856  OH2 TIP3W8436      18.893 -23.605  13.867  1.00  0.00      WT1  O
+ATOM  11857  H1  TIP3W8436      18.407 -23.957  13.159  1.00  0.00      WT1  H
+ATOM  11858  H2  TIP3W8436      19.802 -23.538  13.513  1.00  0.00      WT1  H
+ATOM  11859  OH2 TIP3W8441     -16.340 -11.191  -9.630  1.00  0.00      WT1  O
+ATOM  11860  H1  TIP3W8441     -15.459 -10.874  -9.400  1.00  0.00      WT1  H
+ATOM  11861  H2  TIP3W8441     -16.784 -10.332  -9.739  1.00  0.00      WT1  H
+ATOM  11862  OH2 TIP3W8448     -22.170 -13.005   3.215  1.00  0.00      WT1  O
+ATOM  11863  H1  TIP3W8448     -21.214 -12.695   3.068  1.00  0.00      WT1  H
+ATOM  11864  H2  TIP3W8448     -22.058 -13.868   3.405  1.00  0.00      WT1  H
+ATOM  11865  OH2 TIP3W8457     -13.150 -16.675   9.199  1.00  0.00      WT1  O
+ATOM  11866  H1  TIP3W8457     -13.774 -17.105   9.787  1.00  0.00      WT1  H
+ATOM  11867  H2  TIP3W8457     -12.299 -16.692   9.705  1.00  0.00      WT1  H
+ATOM  11868  OH2 TIP3W8462      15.478 -12.063 -12.537  1.00  0.00      WT1  O
+ATOM  11869  H1  TIP3W8462      15.625 -12.925 -12.102  1.00  0.00      WT1  H
+ATOM  11870  H2  TIP3W8462      14.733 -12.210 -13.221  1.00  0.00      WT1  H
+ATOM  11871  OH2 TIP3W8466     -17.238 -16.948 -17.206  1.00  0.00      WT1  O
+ATOM  11872  H1  TIP3W8466     -17.644 -16.196 -16.729  1.00  0.00      WT1  H
+ATOM  11873  H2  TIP3W8466     -17.622 -17.728 -16.772  1.00  0.00      WT1  H
+ATOM  11874  OH2 TIP3W8468     -21.274 -18.830  -9.365  1.00  0.00      WT1  O
+ATOM  11875  H1  TIP3W8468     -20.992 -19.057 -10.231  1.00  0.00      WT1  H
+ATOM  11876  H2  TIP3W8468     -21.681 -17.964  -9.560  1.00  0.00      WT1  H
+ATOM  11877  OH2 TIP3W8488     -19.780  30.729 -22.191  1.00  0.00      WT1  O
+ATOM  11878  H1  TIP3W8488     -19.842  30.657 -21.256  1.00  0.00      WT1  H
+ATOM  11879  H2  TIP3W8488     -19.595  29.834 -22.455  1.00  0.00      WT1  H
+ATOM  11880  OH2 TIP3W8491     -12.191 -11.032  -0.797  1.00  0.00      WT1  O
+ATOM  11881  H1  TIP3W8491     -11.686 -11.727  -0.400  1.00  0.00      WT1  H
+ATOM  11882  H2  TIP3W8491     -11.904 -10.253  -0.366  1.00  0.00      WT1  H
+ATOM  11883  OH2 TIP3W8492     -20.993  -9.192   9.685  1.00  0.00      WT1  O
+ATOM  11884  H1  TIP3W8492     -21.728  -9.018  10.258  1.00  0.00      WT1  H
+ATOM  11885  H2  TIP3W8492     -21.387  -9.391   8.840  1.00  0.00      WT1  H
+ATOM  11886  OH2 TIP3W8509      17.099 -27.959 -17.031  1.00  0.00      WT1  O
+ATOM  11887  H1  TIP3W8509      16.794 -28.035 -16.113  1.00  0.00      WT1  H
+ATOM  11888  H2  TIP3W8509      17.186 -28.839 -17.327  1.00  0.00      WT1  H
+ATOM  11889  OH2 TIP3W8520     -20.313  -9.108  17.497  1.00  0.00      WT1  O
+ATOM  11890  H1  TIP3W8520     -20.693  -9.179  16.613  1.00  0.00      WT1  H
+ATOM  11891  H2  TIP3W8520     -20.219  -8.139  17.662  1.00  0.00      WT1  H
+ATOM  11892  OH2 TIP3W8528     -16.573 -16.322 -19.868  1.00  0.00      WT1  O
+ATOM  11893  H1  TIP3W8528     -16.570 -16.372 -18.902  1.00  0.00      WT1  H
+ATOM  11894  H2  TIP3W8528     -17.337 -16.891 -20.148  1.00  0.00      WT1  H
+ATOM  11895  OH2 TIP3W8534     -20.402 -10.297 -13.694  1.00  0.00      WT1  O
+ATOM  11896  H1  TIP3W8534     -20.673 -11.110 -13.196  1.00  0.00      WT1  H
+ATOM  11897  H2  TIP3W8534     -21.197 -10.174 -14.230  1.00  0.00      WT1  H
+ATOM  11898  OH2 TIP3W8536     -19.379 -18.428  -5.422  1.00  0.00      WT1  O
+ATOM  11899  H1  TIP3W8536     -18.639 -18.325  -4.821  1.00  0.00      WT1  H
+ATOM  11900  H2  TIP3W8536     -20.001 -17.722  -5.273  1.00  0.00      WT1  H
+ATOM  11901  OH2 TIP3W8548      -8.947 -16.309 -17.925  1.00  0.00      WT1  O
+ATOM  11902  H1  TIP3W8548      -8.487 -17.013 -18.322  1.00  0.00      WT1  H
+ATOM  11903  H2  TIP3W8548      -9.831 -16.683 -17.851  1.00  0.00      WT1  H
+ATOM  11904  OH2 TIP3W8549     -17.988  -3.999  -4.875  1.00  0.00      WT1  O
+ATOM  11905  H1  TIP3W8549     -17.917  -4.090  -5.839  1.00  0.00      WT1  H
+ATOM  11906  H2  TIP3W8549     -17.196  -4.579  -4.552  1.00  0.00      WT1  H
+ATOM  11907  OH2 TIP3W8551     -16.402   1.733 -19.140  1.00  0.00      WT1  O
+ATOM  11908  H1  TIP3W8551     -16.843   2.412 -19.722  1.00  0.00      WT1  H
+ATOM  11909  H2  TIP3W8551     -17.080   1.418 -18.574  1.00  0.00      WT1  H
+ATOM  11910  OH2 TIP3W8555     -16.402 -10.782   1.178  1.00  0.00      WT1  O
+ATOM  11911  H1  TIP3W8555     -16.955 -11.228   0.604  1.00  0.00      WT1  H
+ATOM  11912  H2  TIP3W8555     -16.628 -11.021   2.114  1.00  0.00      WT1  H
+ATOM  11913  OH2 TIP3W8556     -20.605 -15.772  -4.531  1.00  0.00      WT1  O
+ATOM  11914  H1  TIP3W8556     -20.665 -15.226  -3.665  1.00  0.00      WT1  H
+ATOM  11915  H2  TIP3W8556     -19.930 -15.290  -5.038  1.00  0.00      WT1  H
+ATOM  11916  OH2 TIP3W8558     -20.573  -6.618  -8.319  1.00  0.00      WT1  O
+ATOM  11917  H1  TIP3W8558     -21.508  -6.884  -8.188  1.00  0.00      WT1  H
+ATOM  11918  H2  TIP3W8558     -20.468  -6.363  -9.271  1.00  0.00      WT1  H
+ATOM  11919  OH2 TIP3W8564      16.503  -4.795  20.088  1.00  0.00      WT1  O
+ATOM  11920  H1  TIP3W8564      16.869  -5.636  20.261  1.00  0.00      WT1  H
+ATOM  11921  H2  TIP3W8564      16.252  -4.574  20.990  1.00  0.00      WT1  H
+ATOM  11922  OH2 TIP3W8566     -21.257  -8.666  14.743  1.00  0.00      WT1  O
+ATOM  11923  H1  TIP3W8566     -21.417  -9.229  13.972  1.00  0.00      WT1  H
+ATOM  11924  H2  TIP3W8566     -21.863  -7.911  14.568  1.00  0.00      WT1  H
+ATOM  11925  OH2 TIP3W8574     -18.479  -4.125  -7.955  1.00  0.00      WT1  O
+ATOM  11926  H1  TIP3W8574     -17.609  -4.384  -8.412  1.00  0.00      WT1  H
+ATOM  11927  H2  TIP3W8574     -19.032  -4.877  -8.176  1.00  0.00      WT1  H
+ATOM  11928  OH2 TIP3W8576     -12.543   4.445  -9.482  1.00  0.00      WT1  O
+ATOM  11929  H1  TIP3W8576     -11.758   4.885  -9.040  1.00  0.00      WT1  H
+ATOM  11930  H2  TIP3W8576     -13.257   4.955  -9.249  1.00  0.00      WT1  H
+ATOM  11931  OH2 TIP3W8577      21.667  -4.960   6.897  1.00  0.00      WT1  O
+ATOM  11932  H1  TIP3W8577      21.430  -4.162   7.325  1.00  0.00      WT1  H
+ATOM  11933  H2  TIP3W8577      20.836  -5.213   6.540  1.00  0.00      WT1  H
+ATOM  11934  OH2 TIP3W8578     -16.190   6.474   1.827  1.00  0.00      WT1  O
+ATOM  11935  H1  TIP3W8578     -15.872   6.113   0.990  1.00  0.00      WT1  H
+ATOM  11936  H2  TIP3W8578     -16.093   5.743   2.469  1.00  0.00      WT1  H
+ATOM  11937  OH2 TIP3W8579     -16.378  -1.659   3.569  1.00  0.00      WT1  O
+ATOM  11938  H1  TIP3W8579     -16.333  -0.765   3.172  1.00  0.00      WT1  H
+ATOM  11939  H2  TIP3W8579     -17.374  -1.884   3.781  1.00  0.00      WT1  H
+ATOM  11940  OH2 TIP3W8589     -13.774  14.643 -19.241  1.00  0.00      WT1  O
+ATOM  11941  H1  TIP3W8589     -14.376  15.251 -18.736  1.00  0.00      WT1  H
+ATOM  11942  H2  TIP3W8589     -12.931  14.687 -18.779  1.00  0.00      WT1  H
+ATOM  11943  OH2 TIP3W8599      21.851  11.314  17.759  1.00  0.00      WT1  O
+ATOM  11944  H1  TIP3W8599      21.784  11.971  17.081  1.00  0.00      WT1  H
+ATOM  11945  H2  TIP3W8599      21.042  11.482  18.306  1.00  0.00      WT1  H
+ATOM  11946  OH2 TIP3W8600     -17.218  -4.485   8.743  1.00  0.00      WT1  O
+ATOM  11947  H1  TIP3W8600     -18.109  -4.806   8.994  1.00  0.00      WT1  H
+ATOM  11948  H2  TIP3W8600     -17.202  -4.692   7.843  1.00  0.00      WT1  H
+ATOM  11949  OH2 TIP3W8607     -17.324  16.542  21.432  1.00  0.00      WT1  O
+ATOM  11950  H1  TIP3W8607     -17.127  16.175  22.254  1.00  0.00      WT1  H
+ATOM  11951  H2  TIP3W8607     -16.640  17.294  21.305  1.00  0.00      WT1  H
+ATOM  11952  OH2 TIP3W8613     -14.469   0.973 -20.926  1.00  0.00      WT1  O
+ATOM  11953  H1  TIP3W8613     -15.001   1.187 -20.202  1.00  0.00      WT1  H
+ATOM  11954  H2  TIP3W8613     -13.729   1.598 -20.721  1.00  0.00      WT1  H
+ATOM  11955  OH2 TIP3W8617     -14.450   5.120 -15.729  1.00  0.00      WT1  O
+ATOM  11956  H1  TIP3W8617     -14.733   5.635 -14.913  1.00  0.00      WT1  H
+ATOM  11957  H2  TIP3W8617     -13.933   4.400 -15.302  1.00  0.00      WT1  H
+ATOM  11958  OH2 TIP3W8621      17.012  -4.116  17.126  1.00  0.00      WT1  O
+ATOM  11959  H1  TIP3W8621      17.111  -4.229  18.093  1.00  0.00      WT1  H
+ATOM  11960  H2  TIP3W8621      17.358  -4.949  16.826  1.00  0.00      WT1  H
+ATOM  11961  OH2 TIP3W8622     -20.325   8.986   3.206  1.00  0.00      WT1  O
+ATOM  11962  H1  TIP3W8622     -19.881   9.245   3.988  1.00  0.00      WT1  H
+ATOM  11963  H2  TIP3W8622     -21.248   9.081   3.430  1.00  0.00      WT1  H
+ATOM  11964  OH2 TIP3W8624      -8.831   8.712  15.800  1.00  0.00      WT1  O
+ATOM  11965  H1  TIP3W8624      -8.123   8.829  15.198  1.00  0.00      WT1  H
+ATOM  11966  H2  TIP3W8624      -9.514   8.201  15.298  1.00  0.00      WT1  H
+ATOM  11967  OH2 TIP3W8628     -21.684  16.972  21.716  1.00  0.00      WT1  O
+ATOM  11968  H1  TIP3W8628     -21.451  16.014  21.781  1.00  0.00      WT1  H
+ATOM  11969  H2  TIP3W8628     -22.383  16.986  21.059  1.00  0.00      WT1  H
+ATOM  11970  OH2 TIP3W8642     -17.780   2.643  13.795  1.00  0.00      WT1  O
+ATOM  11971  H1  TIP3W8642     -17.454   1.754  13.371  1.00  0.00      WT1  H
+ATOM  11972  H2  TIP3W8642     -17.455   3.286  13.180  1.00  0.00      WT1  H
+ATOM  11973  OH2 TIP3W8645     -22.227  -2.606   3.764  1.00  0.00      WT1  O
+ATOM  11974  H1  TIP3W8645     -22.553  -3.224   4.453  1.00  0.00      WT1  H
+ATOM  11975  H2  TIP3W8645     -22.530  -1.698   3.934  1.00  0.00      WT1  H
+ATOM  11976  OH2 TIP3W8653     -21.158   6.620 -21.039  1.00  0.00      WT1  O
+ATOM  11977  H1  TIP3W8653     -21.093   7.193 -20.183  1.00  0.00      WT1  H
+ATOM  11978  H2  TIP3W8653     -21.048   5.779 -20.686  1.00  0.00      WT1  H
+ATOM  11979  OH2 TIP3W8658     -20.416   5.985  13.080  1.00  0.00      WT1  O
+ATOM  11980  H1  TIP3W8658     -21.003   5.481  12.468  1.00  0.00      WT1  H
+ATOM  11981  H2  TIP3W8658     -20.875   6.824  13.211  1.00  0.00      WT1  H
+ATOM  11982  OH2 TIP3W8662     -18.062   8.400  -3.329  1.00  0.00      WT1  O
+ATOM  11983  H1  TIP3W8662     -17.180   8.242  -3.056  1.00  0.00      WT1  H
+ATOM  11984  H2  TIP3W8662     -17.978   8.592  -4.289  1.00  0.00      WT1  H
+ATOM  11985  OH2 TIP3W8668     -16.056   8.865   3.771  1.00  0.00      WT1  O
+ATOM  11986  H1  TIP3W8668     -15.653   8.261   3.143  1.00  0.00      WT1  H
+ATOM  11987  H2  TIP3W8668     -16.712   9.231   3.164  1.00  0.00      WT1  H
+ATOM  11988  OH2 TIP3W8675     -17.283   9.850 -19.621  1.00  0.00      WT1  O
+ATOM  11989  H1  TIP3W8675     -18.153   9.912 -19.248  1.00  0.00      WT1  H
+ATOM  11990  H2  TIP3W8675     -17.454   9.454 -20.483  1.00  0.00      WT1  H
+ATOM  11991  OH2 TIP3W8677      -7.912  22.807 -18.597  1.00  0.00      WT1  O
+ATOM  11992  H1  TIP3W8677      -8.436  23.584 -18.360  1.00  0.00      WT1  H
+ATOM  11993  H2  TIP3W8677      -8.508  22.271 -19.177  1.00  0.00      WT1  H
+ATOM  11994  OH2 TIP3W8679     -20.373   5.528 -17.551  1.00  0.00      WT1  O
+ATOM  11995  H1  TIP3W8679     -20.431   6.114 -16.793  1.00  0.00      WT1  H
+ATOM  11996  H2  TIP3W8679     -20.513   6.151 -18.269  1.00  0.00      WT1  H
+ATOM  11997  OH2 TIP3W8680     -20.878  20.296   1.683  1.00  0.00      WT1  O
+ATOM  11998  H1  TIP3W8680     -21.650  19.716   1.355  1.00  0.00      WT1  H
+ATOM  11999  H2  TIP3W8680     -20.515  20.658   0.865  1.00  0.00      WT1  H
+ATOM  12000  OH2 TIP3W8683     -22.089   3.474  -1.536  1.00  0.00      WT1  O
+ATOM  12001  H1  TIP3W8683     -22.350   3.521  -2.416  1.00  0.00      WT1  H
+ATOM  12002  H2  TIP3W8683     -21.389   4.107  -1.549  1.00  0.00      WT1  H
+ATOM  12003  OH2 TIP3W8687     -20.956  -0.010  15.376  1.00  0.00      WT1  O
+ATOM  12004  H1  TIP3W8687     -20.723   0.659  14.727  1.00  0.00      WT1  H
+ATOM  12005  H2  TIP3W8687     -21.539   0.450  15.998  1.00  0.00      WT1  H
+ATOM  12006  OH2 TIP3W8689      20.976  19.074  14.907  1.00  0.00      WT1  O
+ATOM  12007  H1  TIP3W8689      20.587  19.906  15.034  1.00  0.00      WT1  H
+ATOM  12008  H2  TIP3W8689      20.248  18.429  15.031  1.00  0.00      WT1  H
+ATOM  12009  OH2 TIP3W8690     -21.958  12.531  19.355  1.00  0.00      WT1  O
+ATOM  12010  H1  TIP3W8690     -21.233  12.500  20.028  1.00  0.00      WT1  H
+ATOM  12011  H2  TIP3W8690     -22.057  13.482  19.124  1.00  0.00      WT1  H
+ATOM  12012  OH2 TIP3W8691     -20.283  15.127 -21.420  1.00  0.00      WT1  O
+ATOM  12013  H1  TIP3W8691     -19.343  15.119 -21.378  1.00  0.00      WT1  H
+ATOM  12014  H2  TIP3W8691     -20.490  15.502 -22.287  1.00  0.00      WT1  H
+ATOM  12015  OH2 TIP3W8695     -18.857  21.740 -17.732  1.00  0.00      WT1  O
+ATOM  12016  H1  TIP3W8695     -18.637  22.702 -17.784  1.00  0.00      WT1  H
+ATOM  12017  H2  TIP3W8695     -18.820  21.487 -18.715  1.00  0.00      WT1  H
+ATOM  12018  OH2 TIP3W8699     -19.229  18.462 -15.591  1.00  0.00      WT1  O
+ATOM  12019  H1  TIP3W8699     -19.164  19.390 -15.284  1.00  0.00      WT1  H
+ATOM  12020  H2  TIP3W8699     -20.049  18.149 -15.210  1.00  0.00      WT1  H
+ATOM  12021  OH2 TIP3W8705      17.920  18.918   3.826  1.00  0.00      WT1  O
+ATOM  12022  H1  TIP3W8705      17.054  19.234   3.978  1.00  0.00      WT1  H
+ATOM  12023  H2  TIP3W8705      17.757  18.319   3.044  1.00  0.00      WT1  H
+ATOM  12024  OH2 TIP3W8721     -21.603  10.169  -4.965  1.00  0.00      WT1  O
+ATOM  12025  H1  TIP3W8721     -21.430  11.057  -4.582  1.00  0.00      WT1  H
+ATOM  12026  H2  TIP3W8721     -21.642   9.524  -4.218  1.00  0.00      WT1  H
+ATOM  12027  OH2 TIP3W8722     -20.233  16.234 -10.565  1.00  0.00      WT1  O
+ATOM  12028  H1  TIP3W8722     -19.560  15.685 -10.923  1.00  0.00      WT1  H
+ATOM  12029  H2  TIP3W8722     -20.274  16.977 -11.176  1.00  0.00      WT1  H
+ATOM  12030  OH2 TIP3W8723     -21.218  25.166   2.049  1.00  0.00      WT1  O
+ATOM  12031  H1  TIP3W8723     -20.613  25.359   2.759  1.00  0.00      WT1  H
+ATOM  12032  H2  TIP3W8723     -20.605  25.229   1.281  1.00  0.00      WT1  H
+ATOM  12033  OH2 TIP3W8724      -6.181  27.565   1.675  1.00  0.00      WT1  O
+ATOM  12034  H1  TIP3W8724      -6.245  27.244   2.632  1.00  0.00      WT1  H
+ATOM  12035  H2  TIP3W8724      -6.581  28.434   1.623  1.00  0.00      WT1  H
+ATOM  12036  OH2 TIP3W8727      -9.902  23.572  11.950  1.00  0.00      WT1  O
+ATOM  12037  H1  TIP3W8727     -10.888  23.442  11.965  1.00  0.00      WT1  H
+ATOM  12038  H2  TIP3W8727      -9.737  24.489  12.081  1.00  0.00      WT1  H
+ATOM  12039  OH2 TIP3W8732     -18.102  16.675   4.713  1.00  0.00      WT1  O
+ATOM  12040  H1  TIP3W8732     -18.684  17.263   4.119  1.00  0.00      WT1  H
+ATOM  12041  H2  TIP3W8732     -17.216  16.838   4.289  1.00  0.00      WT1  H
+ATOM  12042  OH2 TIP3W8746      20.278  19.037 -12.668  1.00  0.00      WT1  O
+ATOM  12043  H1  TIP3W8746      19.342  18.977 -12.852  1.00  0.00      WT1  H
+ATOM  12044  H2  TIP3W8746      20.520  19.846 -13.174  1.00  0.00      WT1  H
+ATOM  12045  OH2 TIP3W8748     -20.546  10.649   8.260  1.00  0.00      WT1  O
+ATOM  12046  H1  TIP3W8748     -20.324   9.912   8.811  1.00  0.00      WT1  H
+ATOM  12047  H2  TIP3W8748     -19.803  10.847   7.771  1.00  0.00      WT1  H
+ATOM  12048  OH2 TIP3W8760      -9.129 -11.916 -16.649  1.00  0.00      WT1  O
+ATOM  12049  H1  TIP3W8760      -9.042 -12.694 -16.235  1.00  0.00      WT1  H
+ATOM  12050  H2  TIP3W8760      -9.387 -12.237 -17.593  1.00  0.00      WT1  H
+ATOM  12051  OH2 TIP3W8761     -10.614  20.252 -22.713  1.00  0.00      WT1  O
+ATOM  12052  H1  TIP3W8761     -10.821  20.948 -22.140  1.00  0.00      WT1  H
+ATOM  12053  H2  TIP3W8761     -11.188  19.526 -22.432  1.00  0.00      WT1  H
+ATOM  12054  OH2 TIP3W8769     -13.606  30.563   3.970  1.00  0.00      WT1  O
+ATOM  12055  H1  TIP3W8769     -14.428  30.029   3.784  1.00  0.00      WT1  H
+ATOM  12056  H2  TIP3W8769     -13.932  31.457   4.055  1.00  0.00      WT1  H
+ATOM  12057  OH2 TIP3W8774     -17.930  27.074  16.422  1.00  0.00      WT1  O
+ATOM  12058  H1  TIP3W8774     -18.583  27.728  16.692  1.00  0.00      WT1  H
+ATOM  12059  H2  TIP3W8774     -17.944  27.169  15.545  1.00  0.00      WT1  H
+ATOM  12060  OH2 TIP3W8780     -19.148 -24.308 -22.878  1.00  0.00      WT1  O
+ATOM  12061  H1  TIP3W8780     -20.039 -24.560 -22.617  1.00  0.00      WT1  H
+ATOM  12062  H2  TIP3W8780     -18.697 -24.632 -22.101  1.00  0.00      WT1  H
+ATOM  12063  OH2 TIP3W8784     -10.136  30.262   4.011  1.00  0.00      WT1  O
+ATOM  12064  H1  TIP3W8784     -11.085  30.173   4.241  1.00  0.00      WT1  H
+ATOM  12065  H2  TIP3W8784     -10.203  30.316   3.044  1.00  0.00      WT1  H
+ATOM  12066  OH2 TIP3W8791     -20.159  28.859  13.163  1.00  0.00      WT1  O
+ATOM  12067  H1  TIP3W8791     -20.344  28.027  12.740  1.00  0.00      WT1  H
+ATOM  12068  H2  TIP3W8791     -20.412  29.544  12.474  1.00  0.00      WT1  H
+ATOM  12069  OH2 TIP3W8794     -16.084 -23.848  17.683  1.00  0.00      WT1  O
+ATOM  12070  H1  TIP3W8794     -17.006 -24.248  17.658  1.00  0.00      WT1  H
+ATOM  12071  H2  TIP3W8794     -16.258 -22.914  17.823  1.00  0.00      WT1  H
+ATOM  12072  OH2 TIP3W8796      -0.493  20.704  17.073  1.00  0.00      WT1  O
+ATOM  12073  H1  TIP3W8796      -0.936  21.123  16.262  1.00  0.00      WT1  H
+ATOM  12074  H2  TIP3W8796      -1.195  20.225  17.485  1.00  0.00      WT1  H
+ATOM  12075  OH2 TIP3W8800     -22.472  21.779 -13.349  1.00  0.00      WT1  O
+ATOM  12076  H1  TIP3W8800     -22.558  22.646 -12.970  1.00  0.00      WT1  H
+ATOM  12077  H2  TIP3W8800     -22.475  21.989 -14.313  1.00  0.00      WT1  H
+ATOM  12078  OH2 TIP3W8801     -13.570 -16.717 -13.709  1.00  0.00      WT1  O
+ATOM  12079  H1  TIP3W8801     -13.428 -17.638 -13.493  1.00  0.00      WT1  H
+ATOM  12080  H2  TIP3W8801     -14.049 -16.853 -14.542  1.00  0.00      WT1  H
+ATOM  12081  OH2 TIP3W8809     -21.115  12.847  -3.923  1.00  0.00      WT1  O
+ATOM  12082  H1  TIP3W8809     -20.510  13.581  -3.861  1.00  0.00      WT1  H
+ATOM  12083  H2  TIP3W8809     -21.884  13.312  -3.829  1.00  0.00      WT1  H
+ATOM  12084  OH2 TIP3W8813     -17.992 -20.264  13.795  1.00  0.00      WT1  O
+ATOM  12085  H1  TIP3W8813     -18.378 -20.308  14.734  1.00  0.00      WT1  H
+ATOM  12086  H2  TIP3W8813     -18.824 -20.317  13.275  1.00  0.00      WT1  H
+ATOM  12087  OH2 TIP3W8814      19.304  25.044  17.739  1.00  0.00      WT1  O
+ATOM  12088  H1  TIP3W8814      19.313  24.632  16.830  1.00  0.00      WT1  H
+ATOM  12089  H2  TIP3W8814      18.897  24.309  18.184  1.00  0.00      WT1  H
+ATOM  12090  OH2 TIP3W8822     -21.024 -25.871 -10.955  1.00  0.00      WT1  O
+ATOM  12091  H1  TIP3W8822     -21.626 -25.157 -11.145  1.00  0.00      WT1  H
+ATOM  12092  H2  TIP3W8822     -21.389 -26.580 -11.641  1.00  0.00      WT1  H
+ATOM  12093  OH2 TIP3W8826      -5.017  25.619  14.718  1.00  0.00      WT1  O
+ATOM  12094  H1  TIP3W8826      -4.356  26.017  15.330  1.00  0.00      WT1  H
+ATOM  12095  H2  TIP3W8826      -5.452  26.400  14.280  1.00  0.00      WT1  H
+ATOM  12096  OH2 TIP3W8829     -21.272 -23.022 -16.021  1.00  0.00      WT1  O
+ATOM  12097  H1  TIP3W8829     -21.253 -23.701 -16.750  1.00  0.00      WT1  H
+ATOM  12098  H2  TIP3W8829     -20.530 -22.454 -16.214  1.00  0.00      WT1  H
+ATOM  12099  OH2 TIP3W8833     -20.323 -30.067   7.339  1.00  0.00      WT1  O
+ATOM  12100  H1  TIP3W8833     -20.592 -30.656   8.039  1.00  0.00      WT1  H
+ATOM  12101  H2  TIP3W8833     -21.177 -29.525   7.235  1.00  0.00      WT1  H
+ATOM  12102  OH2 TIP3W8836     -18.052 -27.332  18.347  1.00  0.00      WT1  O
+ATOM  12103  H1  TIP3W8836     -17.062 -27.587  18.484  1.00  0.00      WT1  H
+ATOM  12104  H2  TIP3W8836     -18.225 -27.562  17.376  1.00  0.00      WT1  H
+ATOM  12105  OH2 TIP3W8843     -15.014 -31.987 -19.716  1.00  0.00      WT1  O
+ATOM  12106  H1  TIP3W8843     -14.950 -32.068 -20.691  1.00  0.00      WT1  H
+ATOM  12107  H2  TIP3W8843     -15.958 -32.173 -19.664  1.00  0.00      WT1  H
+ATOM  12108  OH2 TIP3W8845     -21.453 -25.327 -18.116  1.00  0.00      WT1  O
+ATOM  12109  H1  TIP3W8845     -21.385 -25.305 -19.057  1.00  0.00      WT1  H
+ATOM  12110  H2  TIP3W8845     -22.228 -25.858 -17.892  1.00  0.00      WT1  H
+ATOM  12111  OH2 TIP3W8848     -12.002 -29.196   3.924  1.00  0.00      WT1  O
+ATOM  12112  H1  TIP3W8848     -11.406 -28.415   3.720  1.00  0.00      WT1  H
+ATOM  12113  H2  TIP3W8848     -12.602 -29.149   3.162  1.00  0.00      WT1  H
+ATOM  12114  OH2 TIP3W8851     -17.695  20.209   0.443  1.00  0.00      WT1  O
+ATOM  12115  H1  TIP3W8851     -18.026  19.635  -0.254  1.00  0.00      WT1  H
+ATOM  12116  H2  TIP3W8851     -18.350  20.869   0.446  1.00  0.00      WT1  H
+ATOM  12117  OH2 TIP3W8852      -9.340 -22.952   2.203  1.00  0.00      WT1  O
+ATOM  12118  H1  TIP3W8852      -8.589 -22.519   2.635  1.00  0.00      WT1  H
+ATOM  12119  H2  TIP3W8852      -9.000 -23.433   1.465  1.00  0.00      WT1  H
+ATOM  12120  OH2 TIP3W8865     -11.071 -10.065 -18.367  1.00  0.00      WT1  O
+ATOM  12121  H1  TIP3W8865     -11.711 -10.496 -19.009  1.00  0.00      WT1  H
+ATOM  12122  H2  TIP3W8865     -11.381 -10.488 -17.500  1.00  0.00      WT1  H
+ATOM  12123  OH2 TIP3W8869     -17.307 -26.652 -11.737  1.00  0.00      WT1  O
+ATOM  12124  H1  TIP3W8869     -18.082 -27.074 -12.227  1.00  0.00      WT1  H
+ATOM  12125  H2  TIP3W8869     -17.022 -27.421 -11.175  1.00  0.00      WT1  H
+ATOM  12126  OH2 TIP3W8870     -21.678 -19.994   2.731  1.00  0.00      WT1  O
+ATOM  12127  H1  TIP3W8870     -21.732 -19.106   2.421  1.00  0.00      WT1  H
+ATOM  12128  H2  TIP3W8870     -22.568 -20.345   2.587  1.00  0.00      WT1  H
+ATOM  12129  OH2 TIP3W8872     -20.261  30.018  10.255  1.00  0.00      WT1  O
+ATOM  12130  H1  TIP3W8872     -19.461  29.850   9.816  1.00  0.00      WT1  H
+ATOM  12131  H2  TIP3W8872     -20.902  29.580   9.667  1.00  0.00      WT1  H
+ATOM  12132  OH2 TIP3W8877     -20.811  28.290  16.719  1.00  0.00      WT1  O
+ATOM  12133  H1  TIP3W8877     -20.802  28.713  15.806  1.00  0.00      WT1  H
+ATOM  12134  H2  TIP3W8877     -20.785  29.071  17.383  1.00  0.00      WT1  H
+ATOM  12135  OH2 TIP3W8886       6.473 -15.609 -17.749  1.00  0.00      WT1  O
+ATOM  12136  H1  TIP3W8886       6.101 -15.152 -16.955  1.00  0.00      WT1  H
+ATOM  12137  H2  TIP3W8886       6.761 -14.879 -18.324  1.00  0.00      WT1  H
+ATOM  12138  OH2 TIP3W8887     -13.696 -11.366  -7.124  1.00  0.00      WT1  O
+ATOM  12139  H1  TIP3W8887     -13.888 -10.835  -7.894  1.00  0.00      WT1  H
+ATOM  12140  H2  TIP3W8887     -12.786 -11.067  -6.950  1.00  0.00      WT1  H
+ATOM  12141  OH2 TIP3W8890     -22.369  26.347  -6.378  1.00  0.00      WT1  O
+ATOM  12142  H1  TIP3W8890     -22.056  25.450  -6.249  1.00  0.00      WT1  H
+ATOM  12143  H2  TIP3W8890     -22.420  26.489  -7.325  1.00  0.00      WT1  H
+ATOM  12144  OH2 TIP3W8893     -21.919  -2.986  20.587  1.00  0.00      WT1  O
+ATOM  12145  H1  TIP3W8893     -21.757  -2.662  19.661  1.00  0.00      WT1  H
+ATOM  12146  H2  TIP3W8893     -22.333  -3.843  20.399  1.00  0.00      WT1  H
+ATOM  12147  OH2 TIP3W8894     -21.036 -13.103  16.660  1.00  0.00      WT1  O
+ATOM  12148  H1  TIP3W8894     -21.282 -12.691  15.865  1.00  0.00      WT1  H
+ATOM  12149  H2  TIP3W8894     -20.244 -12.654  16.897  1.00  0.00      WT1  H
+ATOM  12150  OH2 TIP3W8895     -16.586 -21.124  -0.870  1.00  0.00      WT1  O
+ATOM  12151  H1  TIP3W8895     -16.720 -20.350  -0.255  1.00  0.00      WT1  H
+ATOM  12152  H2  TIP3W8895     -16.723 -20.773  -1.742  1.00  0.00      WT1  H
+ATOM  12153  OH2 TIP3W8896     -13.611 -19.570  19.222  1.00  0.00      WT1  O
+ATOM  12154  H1  TIP3W8896     -12.819 -19.691  18.734  1.00  0.00      WT1  H
+ATOM  12155  H2  TIP3W8896     -13.695 -20.452  19.698  1.00  0.00      WT1  H
+ATOM  12156  OH2 TIP3W8898     -13.217 -18.500  14.663  1.00  0.00      WT1  O
+ATOM  12157  H1  TIP3W8898     -12.539 -18.895  15.184  1.00  0.00      WT1  H
+ATOM  12158  H2  TIP3W8898     -13.972 -18.363  15.315  1.00  0.00      WT1  H
+ATOM  12159  OH2 TIP3W8903      -6.258 -31.256 -17.409  1.00  0.00      WT1  O
+ATOM  12160  H1  TIP3W8903      -5.494 -31.868 -17.316  1.00  0.00      WT1  H
+ATOM  12161  H2  TIP3W8903      -6.990 -31.772 -17.045  1.00  0.00      WT1  H
+ATOM  12162  OH2 TIP3W8905     -14.752 -17.999 -15.667  1.00  0.00      WT1  O
+ATOM  12163  H1  TIP3W8905     -15.481 -17.690 -16.201  1.00  0.00      WT1  H
+ATOM  12164  H2  TIP3W8905     -14.392 -18.693 -16.268  1.00  0.00      WT1  H
+ATOM  12165  OH2 TIP3W8906     -12.675  28.537 -21.931  1.00  0.00      WT1  O
+ATOM  12166  H1  TIP3W8906     -12.650  29.522 -21.975  1.00  0.00      WT1  H
+ATOM  12167  H2  TIP3W8906     -12.038  28.291 -21.227  1.00  0.00      WT1  H
+ATOM  12168  OH2 TIP3W8908     -13.241  -0.447 -17.290  1.00  0.00      WT1  O
+ATOM  12169  H1  TIP3W8908     -13.098  -0.841 -16.361  1.00  0.00      WT1  H
+ATOM  12170  H2  TIP3W8908     -13.687   0.421 -17.154  1.00  0.00      WT1  H
+ATOM  12171  OH2 TIP3W8918     -14.330 -13.287  10.626  1.00  0.00      WT1  O
+ATOM  12172  H1  TIP3W8918     -13.563 -13.728  10.289  1.00  0.00      WT1  H
+ATOM  12173  H2  TIP3W8918     -14.201 -12.381  10.406  1.00  0.00      WT1  H
+ATOM  12174  OH2 TIP3W8919      19.389 -21.125  22.606  1.00  0.00      WT1  O
+ATOM  12175  H1  TIP3W8919      20.271 -21.538  22.463  1.00  0.00      WT1  H
+ATOM  12176  H2  TIP3W8919      18.852 -21.542  21.925  1.00  0.00      WT1  H
+ATOM  12177  OH2 TIP3W8926     -12.367  -6.422 -18.027  1.00  0.00      WT1  O
+ATOM  12178  H1  TIP3W8926     -11.895  -7.125 -18.415  1.00  0.00      WT1  H
+ATOM  12179  H2  TIP3W8926     -12.237  -6.649 -17.063  1.00  0.00      WT1  H
+ATOM  12180  OH2 TIP3W8927     -17.937  -4.593 -14.872  1.00  0.00      WT1  O
+ATOM  12181  H1  TIP3W8927     -17.317  -3.872 -15.187  1.00  0.00      WT1  H
+ATOM  12182  H2  TIP3W8927     -18.814  -4.352 -15.234  1.00  0.00      WT1  H
+ATOM  12183  OH2 TIP3W8928     -16.944 -18.966   4.036  1.00  0.00      WT1  O
+ATOM  12184  H1  TIP3W8928     -16.757 -18.022   4.191  1.00  0.00      WT1  H
+ATOM  12185  H2  TIP3W8928     -16.427 -19.498   4.685  1.00  0.00      WT1  H
+ATOM  12186  OH2 TIP3W8931     -16.919 -20.595  -3.652  1.00  0.00      WT1  O
+ATOM  12187  H1  TIP3W8931     -16.939 -19.664  -3.697  1.00  0.00      WT1  H
+ATOM  12188  H2  TIP3W8931     -16.697 -20.778  -4.576  1.00  0.00      WT1  H
+ATOM  12189  OH2 TIP3W8932      -9.589 -13.831  -7.987  1.00  0.00      WT1  O
+ATOM  12190  H1  TIP3W8932      -9.969 -13.214  -8.701  1.00  0.00      WT1  H
+ATOM  12191  H2  TIP3W8932      -9.004 -13.244  -7.457  1.00  0.00      WT1  H
+ATOM  12192  OH2 TIP3W8935     -21.911 -20.833 -12.242  1.00  0.00      WT1  O
+ATOM  12193  H1  TIP3W8935     -20.989 -20.861 -12.620  1.00  0.00      WT1  H
+ATOM  12194  H2  TIP3W8935     -22.321 -20.257 -12.855  1.00  0.00      WT1  H
+ATOM  12195  OH2 TIP3W8936     -14.892 -11.531  22.446  1.00  0.00      WT1  O
+ATOM  12196  H1  TIP3W8936     -15.792 -11.664  22.103  1.00  0.00      WT1  H
+ATOM  12197  H2  TIP3W8936     -15.011 -10.877  23.158  1.00  0.00      WT1  H
+ATOM  12198  OH2 TIP3W8937     -21.452  -4.821  16.913  1.00  0.00      WT1  O
+ATOM  12199  H1  TIP3W8937     -21.024  -5.503  17.511  1.00  0.00      WT1  H
+ATOM  12200  H2  TIP3W8937     -22.329  -5.184  16.644  1.00  0.00      WT1  H
+ATOM  12201  OH2 TIP3W8938     -22.193 -13.513  21.430  1.00  0.00      WT1  O
+ATOM  12202  H1  TIP3W8938     -22.309 -14.423  21.780  1.00  0.00      WT1  H
+ATOM  12203  H2  TIP3W8938     -21.435 -13.094  21.864  1.00  0.00      WT1  H
+ATOM  12204  OH2 TIP3W8939     -20.606 -16.115   8.843  1.00  0.00      WT1  O
+ATOM  12205  H1  TIP3W8939     -20.142 -16.658   9.509  1.00  0.00      WT1  H
+ATOM  12206  H2  TIP3W8939     -21.091 -15.409   9.370  1.00  0.00      WT1  H
+ATOM  12207  OH2 TIP3W8940     -16.796 -23.175  10.188  1.00  0.00      WT1  O
+ATOM  12208  H1  TIP3W8940     -17.599 -23.775  10.366  1.00  0.00      WT1  H
+ATOM  12209  H2  TIP3W8940     -16.000 -23.608  10.523  1.00  0.00      WT1  H
+ATOM  12210  OH2 TIP3W8949     -13.804 -15.220 -20.832  1.00  0.00      WT1  O
+ATOM  12211  H1  TIP3W8949     -14.582 -15.621 -20.397  1.00  0.00      WT1  H
+ATOM  12212  H2  TIP3W8949     -13.446 -15.985 -21.224  1.00  0.00      WT1  H
+ATOM  12213  OH2 TIP3W8952     -14.993 -22.911   0.422  1.00  0.00      WT1  O
+ATOM  12214  H1  TIP3W8952     -14.490 -22.234   0.919  1.00  0.00      WT1  H
+ATOM  12215  H2  TIP3W8952     -15.618 -22.358  -0.126  1.00  0.00      WT1  H
+ATOM  12216  OH2 TIP3W8954     -16.196  -2.741 -16.023  1.00  0.00      WT1  O
+ATOM  12217  H1  TIP3W8954     -15.797  -2.657 -16.903  1.00  0.00      WT1  H
+ATOM  12218  H2  TIP3W8954     -16.673  -1.935 -15.952  1.00  0.00      WT1  H
+ATOM  12219  OH2 TIP3W8956     -20.473 -25.891  -1.301  1.00  0.00      WT1  O
+ATOM  12220  H1  TIP3W8956     -20.416 -26.831  -1.034  1.00  0.00      WT1  H
+ATOM  12221  H2  TIP3W8956     -20.140 -25.458  -0.487  1.00  0.00      WT1  H
+ATOM  12222  OH2 TIP3W8960     -19.841 -21.161  15.969  1.00  0.00      WT1  O
+ATOM  12223  H1  TIP3W8960     -20.284 -21.770  15.429  1.00  0.00      WT1  H
+ATOM  12224  H2  TIP3W8960     -20.454 -20.991  16.666  1.00  0.00      WT1  H
+ATOM  12225  OH2 TIP3W8961     -10.697 -24.237  11.905  1.00  0.00      WT1  O
+ATOM  12226  H1  TIP3W8961      -9.896 -23.806  11.610  1.00  0.00      WT1  H
+ATOM  12227  H2  TIP3W8961     -11.355 -23.839  11.270  1.00  0.00      WT1  H
+ATOM  12228  OH2 TIP3W8972     -18.786  -1.253  -5.399  1.00  0.00      WT1  O
+ATOM  12229  H1  TIP3W8972     -19.010  -1.031  -6.362  1.00  0.00      WT1  H
+ATOM  12230  H2  TIP3W8972     -18.760  -2.223  -5.371  1.00  0.00      WT1  H
+ATOM  12231  OH2 TIP3W8973     -18.925  -7.093 -17.524  1.00  0.00      WT1  O
+ATOM  12232  H1  TIP3W8973     -18.414  -7.536 -18.198  1.00  0.00      WT1  H
+ATOM  12233  H2  TIP3W8973     -18.538  -7.354 -16.725  1.00  0.00      WT1  H
+ATOM  12234  OH2 TIP3W8976     -13.654  -5.020 -15.185  1.00  0.00      WT1  O
+ATOM  12235  H1  TIP3W8976     -14.377  -5.388 -14.583  1.00  0.00      WT1  H
+ATOM  12236  H2  TIP3W8976     -12.824  -5.512 -14.980  1.00  0.00      WT1  H
+ATOM  12237  OH2 TIP3W8977     -20.003 -16.284 -11.148  1.00  0.00      WT1  O
+ATOM  12238  H1  TIP3W8977     -19.095 -15.899 -11.135  1.00  0.00      WT1  H
+ATOM  12239  H2  TIP3W8977     -20.274 -16.095 -10.307  1.00  0.00      WT1  H
+ATOM  12240  OH2 TIP3W8978      21.094 -10.278  -3.579  1.00  0.00      WT1  O
+ATOM  12241  H1  TIP3W8978      20.555  -9.543  -3.865  1.00  0.00      WT1  H
+ATOM  12242  H2  TIP3W8978      20.701 -10.987  -4.198  1.00  0.00      WT1  H
+ATOM  12243  OH2 TIP3W8988     -20.340 -11.524 -18.199  1.00  0.00      WT1  O
+ATOM  12244  H1  TIP3W8988     -20.975 -12.310 -18.309  1.00  0.00      WT1  H
+ATOM  12245  H2  TIP3W8988     -19.507 -11.934 -17.999  1.00  0.00      WT1  H
+ATOM  12246  OH2 TIP3W8994     -11.452   1.058   4.454  1.00  0.00      WT1  O
+ATOM  12247  H1  TIP3W8994     -12.249   1.482   4.852  1.00  0.00      WT1  H
+ATOM  12248  H2  TIP3W8994     -11.866   0.325   3.969  1.00  0.00      WT1  H
+ATOM  12249  OH2 TIP3W9001      -6.673  -8.065  11.992  1.00  0.00      WT1  O
+ATOM  12250  H1  TIP3W9001      -6.279  -8.893  11.878  1.00  0.00      WT1  H
+ATOM  12251  H2  TIP3W9001      -7.593  -8.206  12.129  1.00  0.00      WT1  H
+ATOM  12252  OH2 TIP3W9013     -16.267  -0.783 -13.088  1.00  0.00      WT1  O
+ATOM  12253  H1  TIP3W9013     -15.499  -0.530 -13.653  1.00  0.00      WT1  H
+ATOM  12254  H2  TIP3W9013     -16.822   0.014 -13.233  1.00  0.00      WT1  H
+ATOM  12255  OH2 TIP3W9015      -2.593  -1.868 -11.660  1.00  0.00      WT1  O
+ATOM  12256  H1  TIP3W9015      -1.956  -1.156 -11.612  1.00  0.00      WT1  H
+ATOM  12257  H2  TIP3W9015      -2.535  -2.204 -10.730  1.00  0.00      WT1  H
+ATOM  12258  OH2 TIP3W9017     -21.537 -12.530   7.969  1.00  0.00      WT1  O
+ATOM  12259  H1  TIP3W9017     -21.724 -12.757   8.883  1.00  0.00      WT1  H
+ATOM  12260  H2  TIP3W9017     -22.166 -13.089   7.447  1.00  0.00      WT1  H
+ATOM  12261  OH2 TIP3W9034      -6.832   1.238 -12.049  1.00  0.00      WT1  O
+ATOM  12262  H1  TIP3W9034      -7.110   0.889 -12.890  1.00  0.00      WT1  H
+ATOM  12263  H2  TIP3W9034      -5.869   1.149 -12.156  1.00  0.00      WT1  H
+ATOM  12264  OH2 TIP3W9035     -20.039   3.440 -12.067  1.00  0.00      WT1  O
+ATOM  12265  H1  TIP3W9035     -19.464   2.829 -12.572  1.00  0.00      WT1  H
+ATOM  12266  H2  TIP3W9035     -20.852   2.915 -11.975  1.00  0.00      WT1  H
+ATOM  12267  OH2 TIP3W9037     -13.239   2.762   6.195  1.00  0.00      WT1  O
+ATOM  12268  H1  TIP3W9037     -13.237   2.103   6.887  1.00  0.00      WT1  H
+ATOM  12269  H2  TIP3W9037     -13.452   3.606   6.688  1.00  0.00      WT1  H
+ATOM  12270  OH2 TIP3W9039      18.965 -21.602 -10.483  1.00  0.00      WT1  O
+ATOM  12271  H1  TIP3W9039      18.615 -20.946  -9.810  1.00  0.00      WT1  H
+ATOM  12272  H2  TIP3W9039      19.608 -22.071  -9.965  1.00  0.00      WT1  H
+ATOM  12273  OH2 TIP3W9044      -6.714  13.201   5.780  1.00  0.00      WT1  O
+ATOM  12274  H1  TIP3W9044      -7.430  12.639   5.633  1.00  0.00      WT1  H
+ATOM  12275  H2  TIP3W9044      -6.798  13.417   6.702  1.00  0.00      WT1  H
+ATOM  12276  OH2 TIP3W9047     -17.870  -4.018 -22.236  1.00  0.00      WT1  O
+ATOM  12277  H1  TIP3W9047     -18.587  -3.669 -21.704  1.00  0.00      WT1  H
+ATOM  12278  H2  TIP3W9047     -18.019  -4.996 -22.185  1.00  0.00      WT1  H
+ATOM  12279  OH2 TIP3W9054     -14.830  -2.280  -9.342  1.00  0.00      WT1  O
+ATOM  12280  H1  TIP3W9054     -14.265  -1.626  -9.905  1.00  0.00      WT1  H
+ATOM  12281  H2  TIP3W9054     -15.722  -2.002  -9.631  1.00  0.00      WT1  H
+ATOM  12282  OH2 TIP3W9055     -19.581  -2.610 -20.167  1.00  0.00      WT1  O
+ATOM  12283  H1  TIP3W9055     -19.756  -3.419 -19.698  1.00  0.00      WT1  H
+ATOM  12284  H2  TIP3W9055     -18.807  -2.217 -19.781  1.00  0.00      WT1  H
+ATOM  12285  OH2 TIP3W9056     -13.132   5.156   1.898  1.00  0.00      WT1  O
+ATOM  12286  H1  TIP3W9056     -13.238   4.191   1.795  1.00  0.00      WT1  H
+ATOM  12287  H2  TIP3W9056     -12.603   5.200   2.737  1.00  0.00      WT1  H
+ATOM  12288  OH2 TIP3W9057      -9.996 -11.790   5.338  1.00  0.00      WT1  O
+ATOM  12289  H1  TIP3W9057     -10.208 -11.913   6.317  1.00  0.00      WT1  H
+ATOM  12290  H2  TIP3W9057     -10.799 -12.134   4.904  1.00  0.00      WT1  H
+ATOM  12291  OH2 TIP3W9058     -17.087   8.216  -5.898  1.00  0.00      WT1  O
+ATOM  12292  H1  TIP3W9058     -16.923   9.210  -6.194  1.00  0.00      WT1  H
+ATOM  12293  H2  TIP3W9058     -16.248   8.051  -5.498  1.00  0.00      WT1  H
+ATOM  12294  OH2 TIP3W9073     -21.666  18.037 -14.272  1.00  0.00      WT1  O
+ATOM  12295  H1  TIP3W9073     -22.356  17.368 -14.434  1.00  0.00      WT1  H
+ATOM  12296  H2  TIP3W9073     -21.974  18.833 -14.698  1.00  0.00      WT1  H
+ATOM  12297  OH2 TIP3W9079     -16.547  11.803 -16.704  1.00  0.00      WT1  O
+ATOM  12298  H1  TIP3W9079     -15.885  11.743 -17.456  1.00  0.00      WT1  H
+ATOM  12299  H2  TIP3W9079     -16.570  10.873 -16.361  1.00  0.00      WT1  H
+ATOM  12300  OH2 TIP3W9080      -8.385  23.140  -1.604  1.00  0.00      WT1  O
+ATOM  12301  H1  TIP3W9080      -8.635  22.530  -0.892  1.00  0.00      WT1  H
+ATOM  12302  H2  TIP3W9080      -8.426  22.562  -2.374  1.00  0.00      WT1  H
+ATOM  12303  OH2 TIP3W9082     -14.430 -14.843 -11.674  1.00  0.00      WT1  O
+ATOM  12304  H1  TIP3W9082     -14.231 -14.062 -12.273  1.00  0.00      WT1  H
+ATOM  12305  H2  TIP3W9082     -14.252 -15.587 -12.320  1.00  0.00      WT1  H
+ATOM  12306  OH2 TIP3W9084     -13.838  -3.239  11.427  1.00  0.00      WT1  O
+ATOM  12307  H1  TIP3W9084     -14.131  -2.777  10.681  1.00  0.00      WT1  H
+ATOM  12308  H2  TIP3W9084     -14.589  -3.815  11.603  1.00  0.00      WT1  H
+ATOM  12309  OH2 TIP3W9085     -19.287  11.365   1.785  1.00  0.00      WT1  O
+ATOM  12310  H1  TIP3W9085     -18.922  11.742   2.592  1.00  0.00      WT1  H
+ATOM  12311  H2  TIP3W9085     -19.857  10.646   2.148  1.00  0.00      WT1  H
+ATOM  12312  OH2 TIP3W9093     -12.594   3.422 -19.897  1.00  0.00      WT1  O
+ATOM  12313  H1  TIP3W9093     -12.599   3.686 -20.856  1.00  0.00      WT1  H
+ATOM  12314  H2  TIP3W9093     -11.656   3.591 -19.714  1.00  0.00      WT1  H
+ATOM  12315  OH2 TIP3W9096     -19.671 -18.210 -19.801  1.00  0.00      WT1  O
+ATOM  12316  H1  TIP3W9096     -20.431 -17.993 -19.278  1.00  0.00      WT1  H
+ATOM  12317  H2  TIP3W9096     -19.867 -19.074 -20.183  1.00  0.00      WT1  H
+ATOM  12318  OH2 TIP3W9097     -19.389  13.716 -13.336  1.00  0.00      WT1  O
+ATOM  12319  H1  TIP3W9097     -20.274  13.943 -13.721  1.00  0.00      WT1  H
+ATOM  12320  H2  TIP3W9097     -19.321  12.784 -13.421  1.00  0.00      WT1  H
+ATOM  12321  OH2 TIP3W9102     -20.230   8.875  11.332  1.00  0.00      WT1  O
+ATOM  12322  H1  TIP3W9102     -19.506   8.211  11.245  1.00  0.00      WT1  H
+ATOM  12323  H2  TIP3W9102     -19.734   9.671  11.448  1.00  0.00      WT1  H
+ATOM  12324  OH2 TIP3W9105     -16.117  11.578   9.740  1.00  0.00      WT1  O
+ATOM  12325  H1  TIP3W9105     -15.420  10.886   9.556  1.00  0.00      WT1  H
+ATOM  12326  H2  TIP3W9105     -16.589  11.246  10.483  1.00  0.00      WT1  H
+ATOM  12327  OH2 TIP3W9106     -14.200  17.357  19.267  1.00  0.00      WT1  O
+ATOM  12328  H1  TIP3W9106     -14.307  17.656  20.147  1.00  0.00      WT1  H
+ATOM  12329  H2  TIP3W9106     -13.951  16.436  19.412  1.00  0.00      WT1  H
+ATOM  12330  OH2 TIP3W9108      -8.019  17.696  22.481  1.00  0.00      WT1  O
+ATOM  12331  H1  TIP3W9108      -8.859  17.656  21.996  1.00  0.00      WT1  H
+ATOM  12332  H2  TIP3W9108      -8.205  18.392  23.198  1.00  0.00      WT1  H
+ATOM  12333  OH2 TIP3W9116     -22.241  14.560 -12.003  1.00  0.00      WT1  O
+ATOM  12334  H1  TIP3W9116     -22.106  13.748 -11.447  1.00  0.00      WT1  H
+ATOM  12335  H2  TIP3W9116     -21.644  15.220 -11.622  1.00  0.00      WT1  H
+ATOM  12336  OH2 TIP3W9124     -21.226  21.049  -4.410  1.00  0.00      WT1  O
+ATOM  12337  H1  TIP3W9124     -21.665  20.336  -3.938  1.00  0.00      WT1  H
+ATOM  12338  H2  TIP3W9124     -21.198  20.679  -5.295  1.00  0.00      WT1  H
+ATOM  12339  OH2 TIP3W9125     -19.918  21.587  -0.459  1.00  0.00      WT1  O
+ATOM  12340  H1  TIP3W9125     -20.086  22.529  -0.648  1.00  0.00      WT1  H
+ATOM  12341  H2  TIP3W9125     -20.785  21.241  -0.745  1.00  0.00      WT1  H
+ATOM  12342  OH2 TIP3W9127      -7.832   5.975   5.359  1.00  0.00      WT1  O
+ATOM  12343  H1  TIP3W9127      -8.147   6.704   4.790  1.00  0.00      WT1  H
+ATOM  12344  H2  TIP3W9127      -8.500   6.041   6.068  1.00  0.00      WT1  H
+ATOM  12345  OH2 TIP3W9128     -14.794  10.098  19.437  1.00  0.00      WT1  O
+ATOM  12346  H1  TIP3W9128     -15.336   9.460  19.974  1.00  0.00      WT1  H
+ATOM  12347  H2  TIP3W9128     -13.939   9.607  19.371  1.00  0.00      WT1  H
+ATOM  12348  OH2 TIP3W9129     -15.875  -4.821  21.016  1.00  0.00      WT1  O
+ATOM  12349  H1  TIP3W9129     -16.417  -5.100  21.835  1.00  0.00      WT1  H
+ATOM  12350  H2  TIP3W9129     -16.515  -4.457  20.429  1.00  0.00      WT1  H
+ATOM  12351  OH2 TIP3W9134     -14.295  -0.346  22.809  1.00  0.00      WT1  O
+ATOM  12352  H1  TIP3W9134     -15.147  -0.328  22.277  1.00  0.00      WT1  H
+ATOM  12353  H2  TIP3W9134     -13.942  -1.278  22.572  1.00  0.00      WT1  H
+ATOM  12354  OH2 TIP3W9136     -14.383  15.154 -11.743  1.00  0.00      WT1  O
+ATOM  12355  H1  TIP3W9136     -14.498  15.030 -10.819  1.00  0.00      WT1  H
+ATOM  12356  H2  TIP3W9136     -13.585  15.716 -11.804  1.00  0.00      WT1  H
+ATOM  12357  OH2 TIP3W9142     -15.888  18.464   9.471  1.00  0.00      WT1  O
+ATOM  12358  H1  TIP3W9142     -16.259  17.959   8.691  1.00  0.00      WT1  H
+ATOM  12359  H2  TIP3W9142     -14.899  18.257   9.315  1.00  0.00      WT1  H
+ATOM  12360  OH2 TIP3W9144     -20.917   8.024  -3.315  1.00  0.00      WT1  O
+ATOM  12361  H1  TIP3W9144     -19.939   8.263  -3.405  1.00  0.00      WT1  H
+ATOM  12362  H2  TIP3W9144     -21.003   7.251  -2.713  1.00  0.00      WT1  H
+ATOM  12363  OH2 TIP3W9157     -17.332  19.650 -17.162  1.00  0.00      WT1  O
+ATOM  12364  H1  TIP3W9157     -18.073  19.274 -16.669  1.00  0.00      WT1  H
+ATOM  12365  H2  TIP3W9157     -17.517  20.606 -17.260  1.00  0.00      WT1  H
+ATOM  12366  OH2 TIP3W9158     -20.130  24.886 -10.955  1.00  0.00      WT1  O
+ATOM  12367  H1  TIP3W9158     -20.200  25.547 -11.677  1.00  0.00      WT1  H
+ATOM  12368  H2  TIP3W9158     -19.726  24.063 -11.302  1.00  0.00      WT1  H
+ATOM  12369  OH2 TIP3W9161     -16.421  14.614 -17.897  1.00  0.00      WT1  O
+ATOM  12370  H1  TIP3W9161     -16.209  14.287 -17.060  1.00  0.00      WT1  H
+ATOM  12371  H2  TIP3W9161     -16.241  13.825 -18.402  1.00  0.00      WT1  H
+ATOM  12372  OH2 TIP3W9162     -20.242  12.057  -7.959  1.00  0.00      WT1  O
+ATOM  12373  H1  TIP3W9162     -20.050  12.191  -7.057  1.00  0.00      WT1  H
+ATOM  12374  H2  TIP3W9162     -20.057  11.083  -8.058  1.00  0.00      WT1  H
+ATOM  12375  OH2 TIP3W9165     -15.199 -32.221   3.730  1.00  0.00      WT1  O
+ATOM  12376  H1  TIP3W9165     -15.584 -31.476   3.239  1.00  0.00      WT1  H
+ATOM  12377  H2  TIP3W9165     -15.640 -32.157   4.649  1.00  0.00      WT1  H
+ATOM  12378  OH2 TIP3W9171     -20.356  25.924  21.170  1.00  0.00      WT1  O
+ATOM  12379  H1  TIP3W9171     -20.094  26.487  20.400  1.00  0.00      WT1  H
+ATOM  12380  H2  TIP3W9171     -19.544  25.642  21.554  1.00  0.00      WT1  H
+ATOM  12381  OH2 TIP3W9174     -12.740  23.416  21.755  1.00  0.00      WT1  O
+ATOM  12382  H1  TIP3W9174     -13.173  24.252  21.923  1.00  0.00      WT1  H
+ATOM  12383  H2  TIP3W9174     -11.868  23.507  22.280  1.00  0.00      WT1  H
+ATOM  12384  OH2 TIP3W9180     -15.264  30.325 -16.774  1.00  0.00      WT1  O
+ATOM  12385  H1  TIP3W9180     -14.720  30.644 -17.480  1.00  0.00      WT1  H
+ATOM  12386  H2  TIP3W9180     -16.118  30.673 -17.017  1.00  0.00      WT1  H
+ATOM  12387  OH2 TIP3W9181     -12.892  15.767 -15.862  1.00  0.00      WT1  O
+ATOM  12388  H1  TIP3W9181     -12.022  15.469 -16.179  1.00  0.00      WT1  H
+ATOM  12389  H2  TIP3W9181     -13.114  15.108 -15.084  1.00  0.00      WT1  H
+ATOM  12390  OH2 TIP3W9182     -20.074  24.160  -1.101  1.00  0.00      WT1  O
+ATOM  12391  H1  TIP3W9182     -20.613  24.921  -1.375  1.00  0.00      WT1  H
+ATOM  12392  H2  TIP3W9182     -19.445  24.532  -0.460  1.00  0.00      WT1  H
+ATOM  12393  OH2 TIP3W9183     -21.579  16.635  -8.086  1.00  0.00      WT1  O
+ATOM  12394  H1  TIP3W9183     -22.171  17.326  -8.474  1.00  0.00      WT1  H
+ATOM  12395  H2  TIP3W9183     -21.127  16.344  -8.887  1.00  0.00      WT1  H
+ATOM  12396  OH2 TIP3W9184     -19.925  17.834  -4.510  1.00  0.00      WT1  O
+ATOM  12397  H1  TIP3W9184     -20.238  18.314  -5.302  1.00  0.00      WT1  H
+ATOM  12398  H2  TIP3W9184     -18.946  17.721  -4.786  1.00  0.00      WT1  H
+ATOM  12399  OH2 TIP3W9185     -12.357  24.809 -19.688  1.00  0.00      WT1  O
+ATOM  12400  H1  TIP3W9185     -12.949  24.097 -19.378  1.00  0.00      WT1  H
+ATOM  12401  H2  TIP3W9185     -12.784  25.204 -20.438  1.00  0.00      WT1  H
+ATOM  12402  OH2 TIP3W9186     -11.881  21.547  -2.582  1.00  0.00      WT1  O
+ATOM  12403  H1  TIP3W9186     -12.619  22.110  -2.238  1.00  0.00      WT1  H
+ATOM  12404  H2  TIP3W9186     -12.110  21.564  -3.525  1.00  0.00      WT1  H
+ATOM  12405  OH2 TIP3W9187      -8.670  27.849   3.769  1.00  0.00      WT1  O
+ATOM  12406  H1  TIP3W9187      -7.844  27.590   4.121  1.00  0.00      WT1  H
+ATOM  12407  H2  TIP3W9187      -8.682  28.779   3.918  1.00  0.00      WT1  H
+ATOM  12408  OH2 TIP3W9188     -19.981  10.960  13.818  1.00  0.00      WT1  O
+ATOM  12409  H1  TIP3W9188     -19.963  11.721  14.438  1.00  0.00      WT1  H
+ATOM  12410  H2  TIP3W9188     -20.937  10.825  13.594  1.00  0.00      WT1  H
+ATOM  12411  OH2 TIP3W9189     -16.592  13.299   7.698  1.00  0.00      WT1  O
+ATOM  12412  H1  TIP3W9189     -17.333  13.579   8.257  1.00  0.00      WT1  H
+ATOM  12413  H2  TIP3W9189     -16.149  12.710   8.314  1.00  0.00      WT1  H
+ATOM  12414  OH2 TIP3W9196     -13.991  13.692  16.172  1.00  0.00      WT1  O
+ATOM  12415  H1  TIP3W9196     -14.746  13.089  15.891  1.00  0.00      WT1  H
+ATOM  12416  H2  TIP3W9196     -14.390  14.575  16.262  1.00  0.00      WT1  H
+ATOM  12417  OH2 TIP3W9198     -18.325  17.838 -19.466  1.00  0.00      WT1  O
+ATOM  12418  H1  TIP3W9198     -18.133  18.709 -19.116  1.00  0.00      WT1  H
+ATOM  12419  H2  TIP3W9198     -18.061  17.205 -18.846  1.00  0.00      WT1  H
+ATOM  12420  OH2 TIP3W9206     -15.275  22.725   8.776  1.00  0.00      WT1  O
+ATOM  12421  H1  TIP3W9206     -15.206  22.002   8.123  1.00  0.00      WT1  H
+ATOM  12422  H2  TIP3W9206     -15.064  23.504   8.169  1.00  0.00      WT1  H
+ATOM  12423  OH2 TIP3W9211     -18.091  20.214   8.493  1.00  0.00      WT1  O
+ATOM  12424  H1  TIP3W9211     -17.262  20.441   8.048  1.00  0.00      WT1  H
+ATOM  12425  H2  TIP3W9211     -17.874  20.221   9.391  1.00  0.00      WT1  H
+ATOM  12426  OH2 TIP3W9212     -17.730 -30.724  14.305  1.00  0.00      WT1  O
+ATOM  12427  H1  TIP3W9212     -17.075 -30.635  13.644  1.00  0.00      WT1  H
+ATOM  12428  H2  TIP3W9212     -17.236 -31.225  15.008  1.00  0.00      WT1  H
+ATOM  12429  OH2 TIP3W9213     -16.157  19.761  18.675  1.00  0.00      WT1  O
+ATOM  12430  H1  TIP3W9213     -15.614  19.049  19.051  1.00  0.00      WT1  H
+ATOM  12431  H2  TIP3W9213     -16.292  20.397  19.389  1.00  0.00      WT1  H
+ATOM  12432  OH2 TIP3W9222      -3.001  30.391 -15.249  1.00  0.00      WT1  O
+ATOM  12433  H1  TIP3W9222      -3.323  29.572 -14.860  1.00  0.00      WT1  H
+ATOM  12434  H2  TIP3W9222      -3.628  31.086 -14.788  1.00  0.00      WT1  H
+ATOM  12435  OH2 TIP3W9223     -20.259  22.878 -21.534  1.00  0.00      WT1  O
+ATOM  12436  H1  TIP3W9223     -19.603  23.533 -21.684  1.00  0.00      WT1  H
+ATOM  12437  H2  TIP3W9223     -21.103  23.316 -21.938  1.00  0.00      WT1  H
+ATOM  12438  OH2 TIP3W9226     -14.008 -31.575 -16.843  1.00  0.00      WT1  O
+ATOM  12439  H1  TIP3W9226     -14.658 -31.877 -17.501  1.00  0.00      WT1  H
+ATOM  12440  H2  TIP3W9226     -14.023 -30.606 -16.859  1.00  0.00      WT1  H
+ATOM  12441  OH2 TIP3W9228     -16.287  25.690  -7.477  1.00  0.00      WT1  O
+ATOM  12442  H1  TIP3W9228     -16.982  26.006  -8.095  1.00  0.00      WT1  H
+ATOM  12443  H2  TIP3W9228     -16.768  24.886  -7.192  1.00  0.00      WT1  H
+ATOM  12444  OH2 TIP3W9229     -16.754  29.896  18.671  1.00  0.00      WT1  O
+ATOM  12445  H1  TIP3W9229     -16.783  30.848  18.884  1.00  0.00      WT1  H
+ATOM  12446  H2  TIP3W9229     -15.782  29.832  18.770  1.00  0.00      WT1  H
+ATOM  12447  OH2 TIP3W9232     -13.981  30.617  19.223  1.00  0.00      WT1  O
+ATOM  12448  H1  TIP3W9232     -14.238  31.107  18.439  1.00  0.00      WT1  H
+ATOM  12449  H2  TIP3W9232     -13.322  31.236  19.625  1.00  0.00      WT1  H
+ATOM  12450  OH2 TIP3W9234     -12.255 -26.445  17.121  1.00  0.00      WT1  O
+ATOM  12451  H1  TIP3W9234     -12.399 -26.784  16.223  1.00  0.00      WT1  H
+ATOM  12452  H2  TIP3W9234     -12.099 -25.461  16.951  1.00  0.00      WT1  H
+ATOM  12453  OH2 TIP3W9235     -12.318   8.253  22.139  1.00  0.00      WT1  O
+ATOM  12454  H1  TIP3W9235     -12.100   8.192  21.209  1.00  0.00      WT1  H
+ATOM  12455  H2  TIP3W9235     -12.762   7.396  22.282  1.00  0.00      WT1  H
+ATOM  12456  OH2 TIP3W9241     -15.299 -22.235  -9.379  1.00  0.00      WT1  O
+ATOM  12457  H1  TIP3W9241     -15.955 -22.934  -9.117  1.00  0.00      WT1  H
+ATOM  12458  H2  TIP3W9241     -14.467 -22.738  -9.342  1.00  0.00      WT1  H
+ATOM  12459  OH2 TIP3W9244     -13.723  26.849 -18.418  1.00  0.00      WT1  O
+ATOM  12460  H1  TIP3W9244     -13.121  26.799 -17.631  1.00  0.00      WT1  H
+ATOM  12461  H2  TIP3W9244     -13.507  26.102 -18.995  1.00  0.00      WT1  H
+ATOM  12462  OH2 TIP3W9250     -19.239 -21.920  -3.380  1.00  0.00      WT1  O
+ATOM  12463  H1  TIP3W9250     -19.794 -21.452  -4.006  1.00  0.00      WT1  H
+ATOM  12464  H2  TIP3W9250     -18.322 -21.768  -3.738  1.00  0.00      WT1  H
+ATOM  12465  OH2 TIP3W9251     -12.151  20.287  12.078  1.00  0.00      WT1  O
+ATOM  12466  H1  TIP3W9251     -12.740  20.366  11.293  1.00  0.00      WT1  H
+ATOM  12467  H2  TIP3W9251     -11.441  19.643  11.734  1.00  0.00      WT1  H
+ATOM  12468  OH2 TIP3W9254     -20.319  23.821   8.123  1.00  0.00      WT1  O
+ATOM  12469  H1  TIP3W9254     -20.411  24.779   7.888  1.00  0.00      WT1  H
+ATOM  12470  H2  TIP3W9254     -20.892  23.803   8.924  1.00  0.00      WT1  H
+ATOM  12471  SOD SOD I   1     -19.294   6.857  -6.317  1.00  0.00      ION NA
+ATOM  12472  SOD SOD I   2       5.621 -30.803  21.458  1.00  0.00      ION NA
+ATOM  12473  SOD SOD I   3     -15.749  20.952   6.731  1.00  0.00      ION NA
+ATOM  12474  SOD SOD I   4      -0.349 -28.939   1.838  1.00  0.00      ION NA
+ATOM  12475  SOD SOD I   5      13.126   0.552  15.639  1.00  0.00      ION NA
+ATOM  12476  SOD SOD I   6      14.895  -3.038   5.677  1.00  0.00      ION NA
+ATOM  12477  SOD SOD I   7      12.906 -21.785  -2.407  1.00  0.00      ION NA
+ATOM  12478  SOD SOD I   8      11.756  17.158   5.944  1.00  0.00      ION NA
+ATOM  12479  SOD SOD I   9     -21.064  -2.719  -8.394  1.00  0.00      ION NA
+ATOM  12480  SOD SOD I  10       0.939  20.449 -12.708  1.00  0.00      ION NA
+ATOM  12481  SOD SOD I  11     -17.071  27.618 -20.984  1.00  0.00      ION NA
+ATOM  12482  CLA CLA I  12       5.424  -8.750  -9.899  1.00  0.00      ION CL
+ATOM  12483  CLA CLA I  13     -14.118  23.592  -1.948  1.00  0.00      ION CL
+ATOM  12484  CLA CLA I  14      14.348   4.735   0.544  1.00  0.00      ION CL
+ATOM  12485  CLA CLA I  15      -1.438 -29.619 -18.458  1.00  0.00      ION CL
+ATOM  12486  CLA CLA I  16      21.671  -2.812  12.396  1.00  0.00      ION CL
+ATOM  12487  CLA CLA I  17     -15.108  11.390 -19.010  1.00  0.00      ION CL
+ATOM  12488  CLA CLA I  18      -6.807  -2.960  21.228  1.00  0.00      ION CL
+ATOM  12489  CLA CLA I  19     -20.855  -0.928  -2.189  1.00  0.00      ION CL
+ATOM  12490  CLA CLA I  20       1.329 -16.204 -18.973  1.00  0.00      ION CL
+ATOM  12491  CLA CLA I  21     -15.599  -7.064   9.609  1.00  0.00      ION CL
+ATOM  12492  CLA CLA I  22       2.211  26.027  12.355  1.00  0.00      ION CL
+ATOM  12493  CLA CLA I  23     -10.576  28.387  19.018  1.00  0.00      ION CL
+ATOM  12494  CLA CLA I  24      21.128 -27.838  -2.463  1.00  0.00      ION CL
+ATOM  12495  CLA CLA I  25       8.248   8.656  21.376  1.00  0.00      ION CL
+ATOM  12496  CLA CLA I  26       5.125   2.526  17.676  1.00  0.00      ION CL
+END

Added: SwiftApps/CMTS/trajectory/input_files/h0_solvion.psf
===================================================================
--- SwiftApps/CMTS/trajectory/input_files/h0_solvion.psf	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/input_files/h0_solvion.psf	2012-09-25 20:13:06 UTC (rev 5948)
@@ -0,0 +1,18281 @@
+PSF CMAP
+
+      10 !NTITLE
+ REMARKS original generated structure x-plor psf file
+ REMARKS 2 patches were applied to the molecule.
+ REMARKS topology h0_autopsf-temp.top 
+ REMARKS topology /Network/Servers/vothfile.uchicago.edu/home/fxv/NoSync/bin/vmd-1.9.1/lib/vmd/plugins/noarch/tcl/solvate1.5/wat.top 
+ REMARKS topology /Network/Servers/vothfile.uchicago.edu/home/fxv/NoSync/bin/vmd-1.9.1/lib/vmd/plugins/noarch/tcl/readcharmmtop1.1/top_all27_prot_lipid_na.inp 
+ REMARKS segment P1 { first NTER; last CTER; auto angles dihedrals }
+ REMARKS segment WT1 { first NONE; last NONE; auto none  }
+ REMARKS segment ION { first NONE; last NONE; auto angles dihedrals }
+ REMARKS patch NTER P1:1  
+ REMARKS patch CTER P1:22  
+
+   12496 !NATOM
+       1 P1   1    MET  N    NH3   -0.300000       14.0070           0
+       2 P1   1    MET  HT1  HC     0.330000        1.0080           0
+       3 P1   1    MET  HT2  HC     0.330000        1.0080           0
+       4 P1   1    MET  HT3  HC     0.330000        1.0080           0
+       5 P1   1    MET  CA   CT1    0.210000       12.0110           0
+       6 P1   1    MET  HA   HB     0.100000        1.0080           0
+       7 P1   1    MET  CB   CT2   -0.180000       12.0110           0
+       8 P1   1    MET  HB1  HA     0.090000        1.0080           0
+       9 P1   1    MET  HB2  HA     0.090000        1.0080           0
+      10 P1   1    MET  CG   CT2   -0.140000       12.0110           0
+      11 P1   1    MET  HG1  HA     0.090000        1.0080           0
+      12 P1   1    MET  HG2  HA     0.090000        1.0080           0
+      13 P1   1    MET  SD   S     -0.090000       32.0600           0
+      14 P1   1    MET  CE   CT3   -0.220000       12.0110           0
+      15 P1   1    MET  HE1  HA     0.090000        1.0080           0
+      16 P1   1    MET  HE2  HA     0.090000        1.0080           0
+      17 P1   1    MET  HE3  HA     0.090000        1.0080           0
+      18 P1   1    MET  C    C      0.510000       12.0110           0
+      19 P1   1    MET  O    O     -0.510000       15.9990           0
+      20 P1   2    SER  N    NH1   -0.470000       14.0070           0
+      21 P1   2    SER  HN   H      0.310000        1.0080           0
+      22 P1   2    SER  CA   CT1    0.070000       12.0110           0
+      23 P1   2    SER  HA   HB     0.090000        1.0080           0
+      24 P1   2    SER  CB   CT2    0.050000       12.0110           0
+      25 P1   2    SER  HB1  HA     0.090000        1.0080           0
+      26 P1   2    SER  HB2  HA     0.090000        1.0080           0
+      27 P1   2    SER  OG   OH1   -0.660000       15.9990           0
+      28 P1   2    SER  HG1  H      0.430000        1.0080           0
+      29 P1   2    SER  C    C      0.510000       12.0110           0
+      30 P1   2    SER  O    O     -0.510000       15.9990           0
+      31 P1   3    VAL  N    NH1   -0.470000       14.0070           0
+      32 P1   3    VAL  HN   H      0.310000        1.0080           0
+      33 P1   3    VAL  CA   CT1    0.070000       12.0110           0
+      34 P1   3    VAL  HA   HB     0.090000        1.0080           0
+      35 P1   3    VAL  CB   CT1   -0.090000       12.0110           0
+      36 P1   3    VAL  HB   HA     0.090000        1.0080           0
+      37 P1   3    VAL  CG1  CT3   -0.270000       12.0110           0
+      38 P1   3    VAL  HG11 HA     0.090000        1.0080           0
+      39 P1   3    VAL  HG12 HA     0.090000        1.0080           0
+      40 P1   3    VAL  HG13 HA     0.090000        1.0080           0
+      41 P1   3    VAL  CG2  CT3   -0.270000       12.0110           0
+      42 P1   3    VAL  HG21 HA     0.090000        1.0080           0
+      43 P1   3    VAL  HG22 HA     0.090000        1.0080           0
+      44 P1   3    VAL  HG23 HA     0.090000        1.0080           0
+      45 P1   3    VAL  C    C      0.510000       12.0110           0
+      46 P1   3    VAL  O    O     -0.510000       15.9990           0
+      47 P1   4    ALA  N    NH1   -0.470000       14.0070           0
+      48 P1   4    ALA  HN   H      0.310000        1.0080           0
+      49 P1   4    ALA  CA   CT1    0.070000       12.0110           0
+      50 P1   4    ALA  HA   HB     0.090000        1.0080           0
+      51 P1   4    ALA  CB   CT3   -0.270000       12.0110           0
+      52 P1   4    ALA  HB1  HA     0.090000        1.0080           0
+      53 P1   4    ALA  HB2  HA     0.090000        1.0080           0
+      54 P1   4    ALA  HB3  HA     0.090000        1.0080           0
+      55 P1   4    ALA  C    C      0.510000       12.0110           0
+      56 P1   4    ALA  O    O     -0.510000       15.9990           0
+      57 P1   5    GLY  N    NH1   -0.470000       14.0070           0
+      58 P1   5    GLY  HN   H      0.310000        1.0080           0
+      59 P1   5    GLY  CA   CT2   -0.020000       12.0110           0
+      60 P1   5    GLY  HA1  HB     0.090000        1.0080           0
+      61 P1   5    GLY  HA2  HB     0.090000        1.0080           0
+      62 P1   5    GLY  C    C      0.510000       12.0110           0
+      63 P1   5    GLY  O    O     -0.510000       15.9990           0
+      64 P1   6    LEU  N    NH1   -0.470000       14.0070           0
+      65 P1   6    LEU  HN   H      0.310000        1.0080           0
+      66 P1   6    LEU  CA   CT1    0.070000       12.0110           0
+      67 P1   6    LEU  HA   HB     0.090000        1.0080           0
+      68 P1   6    LEU  CB   CT2   -0.180000       12.0110           0
+      69 P1   6    LEU  HB1  HA     0.090000        1.0080           0
+      70 P1   6    LEU  HB2  HA     0.090000        1.0080           0
+      71 P1   6    LEU  CG   CT1   -0.090000       12.0110           0
+      72 P1   6    LEU  HG   HA     0.090000        1.0080           0
+      73 P1   6    LEU  CD1  CT3   -0.270000       12.0110           0
+      74 P1   6    LEU  HD11 HA     0.090000        1.0080           0
+      75 P1   6    LEU  HD12 HA     0.090000        1.0080           0
+      76 P1   6    LEU  HD13 HA     0.090000        1.0080           0
+      77 P1   6    LEU  CD2  CT3   -0.270000       12.0110           0
+      78 P1   6    LEU  HD21 HA     0.090000        1.0080           0
+      79 P1   6    LEU  HD22 HA     0.090000        1.0080           0
+      80 P1   6    LEU  HD23 HA     0.090000        1.0080           0
+      81 P1   6    LEU  C    C      0.510000       12.0110           0
+      82 P1   6    LEU  O    O     -0.510000       15.9990           0
+      83 P1   7    LYS  N    NH1   -0.470000       14.0070           0
+      84 P1   7    LYS  HN   H      0.310000        1.0080           0
+      85 P1   7    LYS  CA   CT1    0.070000       12.0110           0
+      86 P1   7    LYS  HA   HB     0.090000        1.0080           0
+      87 P1   7    LYS  CB   CT2   -0.180000       12.0110           0
+      88 P1   7    LYS  HB1  HA     0.090000        1.0080           0
+      89 P1   7    LYS  HB2  HA     0.090000        1.0080           0
+      90 P1   7    LYS  CG   CT2   -0.180000       12.0110           0
+      91 P1   7    LYS  HG1  HA     0.090000        1.0080           0
+      92 P1   7    LYS  HG2  HA     0.090000        1.0080           0
+      93 P1   7    LYS  CD   CT2   -0.180000       12.0110           0
+      94 P1   7    LYS  HD1  HA     0.090000        1.0080           0
+      95 P1   7    LYS  HD2  HA     0.090000        1.0080           0
+      96 P1   7    LYS  CE   CT2    0.210000       12.0110           0
+      97 P1   7    LYS  HE1  HA     0.050000        1.0080           0
+      98 P1   7    LYS  HE2  HA     0.050000        1.0080           0
+      99 P1   7    LYS  NZ   NH3   -0.300000       14.0070           0
+     100 P1   7    LYS  HZ1  HC     0.330000        1.0080           0
+     101 P1   7    LYS  HZ2  HC     0.330000        1.0080           0
+     102 P1   7    LYS  HZ3  HC     0.330000        1.0080           0
+     103 P1   7    LYS  C    C      0.510000       12.0110           0
+     104 P1   7    LYS  O    O     -0.510000       15.9990           0
+     105 P1   8    LYS  N    NH1   -0.470000       14.0070           0
+     106 P1   8    LYS  HN   H      0.310000        1.0080           0
+     107 P1   8    LYS  CA   CT1    0.070000       12.0110           0
+     108 P1   8    LYS  HA   HB     0.090000        1.0080           0
+     109 P1   8    LYS  CB   CT2   -0.180000       12.0110           0
+     110 P1   8    LYS  HB1  HA     0.090000        1.0080           0
+     111 P1   8    LYS  HB2  HA     0.090000        1.0080           0
+     112 P1   8    LYS  CG   CT2   -0.180000       12.0110           0
+     113 P1   8    LYS  HG1  HA     0.090000        1.0080           0
+     114 P1   8    LYS  HG2  HA     0.090000        1.0080           0
+     115 P1   8    LYS  CD   CT2   -0.180000       12.0110           0
+     116 P1   8    LYS  HD1  HA     0.090000        1.0080           0
+     117 P1   8    LYS  HD2  HA     0.090000        1.0080           0
+     118 P1   8    LYS  CE   CT2    0.210000       12.0110           0
+     119 P1   8    LYS  HE1  HA     0.050000        1.0080           0
+     120 P1   8    LYS  HE2  HA     0.050000        1.0080           0
+     121 P1   8    LYS  NZ   NH3   -0.300000       14.0070           0
+     122 P1   8    LYS  HZ1  HC     0.330000        1.0080           0
+     123 P1   8    LYS  HZ2  HC     0.330000        1.0080           0
+     124 P1   8    LYS  HZ3  HC     0.330000        1.0080           0
+     125 P1   8    LYS  C    C      0.510000       12.0110           0
+     126 P1   8    LYS  O    O     -0.510000       15.9990           0
+     127 P1   9    GLN  N    NH1   -0.470000       14.0070           0
+     128 P1   9    GLN  HN   H      0.310000        1.0080           0
+     129 P1   9    GLN  CA   CT1    0.070000       12.0110           0
+     130 P1   9    GLN  HA   HB     0.090000        1.0080           0
+     131 P1   9    GLN  CB   CT2   -0.180000       12.0110           0
+     132 P1   9    GLN  HB1  HA     0.090000        1.0080           0
+     133 P1   9    GLN  HB2  HA     0.090000        1.0080           0
+     134 P1   9    GLN  CG   CT2   -0.180000       12.0110           0
+     135 P1   9    GLN  HG1  HA     0.090000        1.0080           0
+     136 P1   9    GLN  HG2  HA     0.090000        1.0080           0
+     137 P1   9    GLN  CD   CC     0.550000       12.0110           0
+     138 P1   9    GLN  OE1  O     -0.550000       15.9990           0
+     139 P1   9    GLN  NE2  NH2   -0.620000       14.0070           0
+     140 P1   9    GLN  HE21 H      0.320000        1.0080           0
+     141 P1   9    GLN  HE22 H      0.300000        1.0080           0
+     142 P1   9    GLN  C    C      0.510000       12.0110           0
+     143 P1   9    GLN  O    O     -0.510000       15.9990           0
+     144 P1   10   PHE  N    NH1   -0.470000       14.0070           0
+     145 P1   10   PHE  HN   H      0.310000        1.0080           0
+     146 P1   10   PHE  CA   CT1    0.070000       12.0110           0
+     147 P1   10   PHE  HA   HB     0.090000        1.0080           0
+     148 P1   10   PHE  CB   CT2   -0.180000       12.0110           0
+     149 P1   10   PHE  HB1  HA     0.090000        1.0080           0
+     150 P1   10   PHE  HB2  HA     0.090000        1.0080           0
+     151 P1   10   PHE  CG   CA     0.000000       12.0110           0
+     152 P1   10   PHE  CD1  CA    -0.115000       12.0110           0
+     153 P1   10   PHE  HD1  HP     0.115000        1.0080           0
+     154 P1   10   PHE  CE1  CA    -0.115000       12.0110           0
+     155 P1   10   PHE  HE1  HP     0.115000        1.0080           0
+     156 P1   10   PHE  CZ   CA    -0.115000       12.0110           0
+     157 P1   10   PHE  HZ   HP     0.115000        1.0080           0
+     158 P1   10   PHE  CD2  CA    -0.115000       12.0110           0
+     159 P1   10   PHE  HD2  HP     0.115000        1.0080           0
+     160 P1   10   PHE  CE2  CA    -0.115000       12.0110           0
+     161 P1   10   PHE  HE2  HP     0.115000        1.0080           0
+     162 P1   10   PHE  C    C      0.510000       12.0110           0
+     163 P1   10   PHE  O    O     -0.510000       15.9990           0
+     164 P1   11   HSD  N    NH1   -0.470000       14.0070           0
+     165 P1   11   HSD  HN   H      0.310000        1.0080           0
+     166 P1   11   HSD  CA   CT1    0.070000       12.0110           0
+     167 P1   11   HSD  HA   HB     0.090000        1.0080           0
+     168 P1   11   HSD  CB   CT2   -0.090000       12.0110           0
+     169 P1   11   HSD  HB1  HA     0.090000        1.0080           0
+     170 P1   11   HSD  HB2  HA     0.090000        1.0080           0
+     171 P1   11   HSD  ND1  NR1   -0.360000       14.0070           0
+     172 P1   11   HSD  HD1  H      0.320000        1.0080           0
+     173 P1   11   HSD  CG   CPH1  -0.050000       12.0110           0
+     174 P1   11   HSD  CE1  CPH2   0.250000       12.0110           0
+     175 P1   11   HSD  HE1  HR1    0.130000        1.0080           0
+     176 P1   11   HSD  NE2  NR2   -0.700000       14.0070           0
+     177 P1   11   HSD  CD2  CPH1   0.220000       12.0110           0
+     178 P1   11   HSD  HD2  HR3    0.100000        1.0080           0
+     179 P1   11   HSD  C    C      0.510000       12.0110           0
+     180 P1   11   HSD  O    O     -0.510000       15.9990           0
+     181 P1   12   LYS  N    NH1   -0.470000       14.0070           0
+     182 P1   12   LYS  HN   H      0.310000        1.0080           0
+     183 P1   12   LYS  CA   CT1    0.070000       12.0110           0
+     184 P1   12   LYS  HA   HB     0.090000        1.0080           0
+     185 P1   12   LYS  CB   CT2   -0.180000       12.0110           0
+     186 P1   12   LYS  HB1  HA     0.090000        1.0080           0
+     187 P1   12   LYS  HB2  HA     0.090000        1.0080           0
+     188 P1   12   LYS  CG   CT2   -0.180000       12.0110           0
+     189 P1   12   LYS  HG1  HA     0.090000        1.0080           0
+     190 P1   12   LYS  HG2  HA     0.090000        1.0080           0
+     191 P1   12   LYS  CD   CT2   -0.180000       12.0110           0
+     192 P1   12   LYS  HD1  HA     0.090000        1.0080           0
+     193 P1   12   LYS  HD2  HA     0.090000        1.0080           0
+     194 P1   12   LYS  CE   CT2    0.210000       12.0110           0
+     195 P1   12   LYS  HE1  HA     0.050000        1.0080           0
+     196 P1   12   LYS  HE2  HA     0.050000        1.0080           0
+     197 P1   12   LYS  NZ   NH3   -0.300000       14.0070           0
+     198 P1   12   LYS  HZ1  HC     0.330000        1.0080           0
+     199 P1   12   LYS  HZ2  HC     0.330000        1.0080           0
+     200 P1   12   LYS  HZ3  HC     0.330000        1.0080           0
+     201 P1   12   LYS  C    C      0.510000       12.0110           0
+     202 P1   12   LYS  O    O     -0.510000       15.9990           0
+     203 P1   13   ALA  N    NH1   -0.470000       14.0070           0
+     204 P1   13   ALA  HN   H      0.310000        1.0080           0
+     205 P1   13   ALA  CA   CT1    0.070000       12.0110           0
+     206 P1   13   ALA  HA   HB     0.090000        1.0080           0
+     207 P1   13   ALA  CB   CT3   -0.270000       12.0110           0
+     208 P1   13   ALA  HB1  HA     0.090000        1.0080           0
+     209 P1   13   ALA  HB2  HA     0.090000        1.0080           0
+     210 P1   13   ALA  HB3  HA     0.090000        1.0080           0
+     211 P1   13   ALA  C    C      0.510000       12.0110           0
+     212 P1   13   ALA  O    O     -0.510000       15.9990           0
+     213 P1   14   THR  N    NH1   -0.470000       14.0070           0
+     214 P1   14   THR  HN   H      0.310000        1.0080           0
+     215 P1   14   THR  CA   CT1    0.070000       12.0110           0
+     216 P1   14   THR  HA   HB     0.090000        1.0080           0
+     217 P1   14   THR  CB   CT1    0.140000       12.0110           0
+     218 P1   14   THR  HB   HA     0.090000        1.0080           0
+     219 P1   14   THR  OG1  OH1   -0.660000       15.9990           0
+     220 P1   14   THR  HG1  H      0.430000        1.0080           0
+     221 P1   14   THR  CG2  CT3   -0.270000       12.0110           0
+     222 P1   14   THR  HG21 HA     0.090000        1.0080           0
+     223 P1   14   THR  HG22 HA     0.090000        1.0080           0
+     224 P1   14   THR  HG23 HA     0.090000        1.0080           0
+     225 P1   14   THR  C    C      0.510000       12.0110           0
+     226 P1   14   THR  O    O     -0.510000       15.9990           0
+     227 P1   15   GLN  N    NH1   -0.470000       14.0070           0
+     228 P1   15   GLN  HN   H      0.310000        1.0080           0
+     229 P1   15   GLN  CA   CT1    0.070000       12.0110           0
+     230 P1   15   GLN  HA   HB     0.090000        1.0080           0
+     231 P1   15   GLN  CB   CT2   -0.180000       12.0110           0
+     232 P1   15   GLN  HB1  HA     0.090000        1.0080           0
+     233 P1   15   GLN  HB2  HA     0.090000        1.0080           0
+     234 P1   15   GLN  CG   CT2   -0.180000       12.0110           0
+     235 P1   15   GLN  HG1  HA     0.090000        1.0080           0
+     236 P1   15   GLN  HG2  HA     0.090000        1.0080           0
+     237 P1   15   GLN  CD   CC     0.550000       12.0110           0
+     238 P1   15   GLN  OE1  O     -0.550000       15.9990           0
+     239 P1   15   GLN  NE2  NH2   -0.620000       14.0070           0
+     240 P1   15   GLN  HE21 H      0.320000        1.0080           0
+     241 P1   15   GLN  HE22 H      0.300000        1.0080           0
+     242 P1   15   GLN  C    C      0.510000       12.0110           0
+     243 P1   15   GLN  O    O     -0.510000       15.9990           0
+     244 P1   16   LYS  N    NH1   -0.470000       14.0070           0
+     245 P1   16   LYS  HN   H      0.310000        1.0080           0
+     246 P1   16   LYS  CA   CT1    0.070000       12.0110           0
+     247 P1   16   LYS  HA   HB     0.090000        1.0080           0
+     248 P1   16   LYS  CB   CT2   -0.180000       12.0110           0
+     249 P1   16   LYS  HB1  HA     0.090000        1.0080           0
+     250 P1   16   LYS  HB2  HA     0.090000        1.0080           0
+     251 P1   16   LYS  CG   CT2   -0.180000       12.0110           0
+     252 P1   16   LYS  HG1  HA     0.090000        1.0080           0
+     253 P1   16   LYS  HG2  HA     0.090000        1.0080           0
+     254 P1   16   LYS  CD   CT2   -0.180000       12.0110           0
+     255 P1   16   LYS  HD1  HA     0.090000        1.0080           0
+     256 P1   16   LYS  HD2  HA     0.090000        1.0080           0
+     257 P1   16   LYS  CE   CT2    0.210000       12.0110           0
+     258 P1   16   LYS  HE1  HA     0.050000        1.0080           0
+     259 P1   16   LYS  HE2  HA     0.050000        1.0080           0
+     260 P1   16   LYS  NZ   NH3   -0.300000       14.0070           0
+     261 P1   16   LYS  HZ1  HC     0.330000        1.0080           0
+     262 P1   16   LYS  HZ2  HC     0.330000        1.0080           0
+     263 P1   16   LYS  HZ3  HC     0.330000        1.0080           0
+     264 P1   16   LYS  C    C      0.510000       12.0110           0
+     265 P1   16   LYS  O    O     -0.510000       15.9990           0
+     266 P1   17   VAL  N    NH1   -0.470000       14.0070           0
+     267 P1   17   VAL  HN   H      0.310000        1.0080           0
+     268 P1   17   VAL  CA   CT1    0.070000       12.0110           0
+     269 P1   17   VAL  HA   HB     0.090000        1.0080           0
+     270 P1   17   VAL  CB   CT1   -0.090000       12.0110           0
+     271 P1   17   VAL  HB   HA     0.090000        1.0080           0
+     272 P1   17   VAL  CG1  CT3   -0.270000       12.0110           0
+     273 P1   17   VAL  HG11 HA     0.090000        1.0080           0
+     274 P1   17   VAL  HG12 HA     0.090000        1.0080           0
+     275 P1   17   VAL  HG13 HA     0.090000        1.0080           0
+     276 P1   17   VAL  CG2  CT3   -0.270000       12.0110           0
+     277 P1   17   VAL  HG21 HA     0.090000        1.0080           0
+     278 P1   17   VAL  HG22 HA     0.090000        1.0080           0
+     279 P1   17   VAL  HG23 HA     0.090000        1.0080           0
+     280 P1   17   VAL  C    C      0.510000       12.0110           0
+     281 P1   17   VAL  O    O     -0.510000       15.9990           0
+     282 P1   18   SER  N    NH1   -0.470000       14.0070           0
+     283 P1   18   SER  HN   H      0.310000        1.0080           0
+     284 P1   18   SER  CA   CT1    0.070000       12.0110           0
+     285 P1   18   SER  HA   HB     0.090000        1.0080           0
+     286 P1   18   SER  CB   CT2    0.050000       12.0110           0
+     287 P1   18   SER  HB1  HA     0.090000        1.0080           0
+     288 P1   18   SER  HB2  HA     0.090000        1.0080           0
+     289 P1   18   SER  OG   OH1   -0.660000       15.9990           0
+     290 P1   18   SER  HG1  H      0.430000        1.0080           0
+     291 P1   18   SER  C    C      0.510000       12.0110           0
+     292 P1   18   SER  O    O     -0.510000       15.9990           0
+     293 P1   19   GLU  N    NH1   -0.470000       14.0070           0
+     294 P1   19   GLU  HN   H      0.310000        1.0080           0
+     295 P1   19   GLU  CA   CT1    0.070000       12.0110           0
+     296 P1   19   GLU  HA   HB     0.090000        1.0080           0
+     297 P1   19   GLU  CB   CT2   -0.180000       12.0110           0
+     298 P1   19   GLU  HB1  HA     0.090000        1.0080           0
+     299 P1   19   GLU  HB2  HA     0.090000        1.0080           0
+     300 P1   19   GLU  CG   CT2   -0.280000       12.0110           0
+     301 P1   19   GLU  HG1  HA     0.090000        1.0080           0
+     302 P1   19   GLU  HG2  HA     0.090000        1.0080           0
+     303 P1   19   GLU  CD   CC     0.620000       12.0110           0
+     304 P1   19   GLU  OE1  OC    -0.760000       15.9990           0
+     305 P1   19   GLU  OE2  OC    -0.760000       15.9990           0
+     306 P1   19   GLU  C    C      0.510000       12.0110           0
+     307 P1   19   GLU  O    O     -0.510000       15.9990           0
+     308 P1   20   LYS  N    NH1   -0.470000       14.0070           0
+     309 P1   20   LYS  HN   H      0.310000        1.0080           0
+     310 P1   20   LYS  CA   CT1    0.070000       12.0110           0
+     311 P1   20   LYS  HA   HB     0.090000        1.0080           0
+     312 P1   20   LYS  CB   CT2   -0.180000       12.0110           0
+     313 P1   20   LYS  HB1  HA     0.090000        1.0080           0
+     314 P1   20   LYS  HB2  HA     0.090000        1.0080           0
+     315 P1   20   LYS  CG   CT2   -0.180000       12.0110           0
+     316 P1   20   LYS  HG1  HA     0.090000        1.0080           0
+     317 P1   20   LYS  HG2  HA     0.090000        1.0080           0
+     318 P1   20   LYS  CD   CT2   -0.180000       12.0110           0
+     319 P1   20   LYS  HD1  HA     0.090000        1.0080           0
+     320 P1   20   LYS  HD2  HA     0.090000        1.0080           0
+     321 P1   20   LYS  CE   CT2    0.210000       12.0110           0
+     322 P1   20   LYS  HE1  HA     0.050000        1.0080           0
+     323 P1   20   LYS  HE2  HA     0.050000        1.0080           0
+     324 P1   20   LYS  NZ   NH3   -0.300000       14.0070           0
+     325 P1   20   LYS  HZ1  HC     0.330000        1.0080           0
+     326 P1   20   LYS  HZ2  HC     0.330000        1.0080           0
+     327 P1   20   LYS  HZ3  HC     0.330000        1.0080           0
+     328 P1   20   LYS  C    C      0.510000       12.0110           0
+     329 P1   20   LYS  O    O     -0.510000       15.9990           0
+     330 P1   21   VAL  N    NH1   -0.470000       14.0070           0
+     331 P1   21   VAL  HN   H      0.310000        1.0080           0
+     332 P1   21   VAL  CA   CT1    0.070000       12.0110           0
+     333 P1   21   VAL  HA   HB     0.090000        1.0080           0
+     334 P1   21   VAL  CB   CT1   -0.090000       12.0110           0
+     335 P1   21   VAL  HB   HA     0.090000        1.0080           0
+     336 P1   21   VAL  CG1  CT3   -0.270000       12.0110           0
+     337 P1   21   VAL  HG11 HA     0.090000        1.0080           0
+     338 P1   21   VAL  HG12 HA     0.090000        1.0080           0
+     339 P1   21   VAL  HG13 HA     0.090000        1.0080           0
+     340 P1   21   VAL  CG2  CT3   -0.270000       12.0110           0
+     341 P1   21   VAL  HG21 HA     0.090000        1.0080           0
+     342 P1   21   VAL  HG22 HA     0.090000        1.0080           0
+     343 P1   21   VAL  HG23 HA     0.090000        1.0080           0
+     344 P1   21   VAL  C    C      0.510000       12.0110           0
+     345 P1   21   VAL  O    O     -0.510000       15.9990           0
+     346 P1   22   GLY  C    CC     0.340000       12.0110           0
+     347 P1   22   GLY  OT1  OC    -0.670000       15.9990           0
+     348 P1   22   GLY  OT2  OC    -0.670000       15.9990           0
+     349 P1   22   GLY  N    NH1   -0.470000       14.0070           0
+     350 P1   22   GLY  HN   H      0.310000        1.0080           0
+     351 P1   22   GLY  CA   CT2   -0.020000       12.0110           0
+     352 P1   22   GLY  HA1  HB     0.090000        1.0080           0
+     353 P1   22   GLY  HA2  HB     0.090000        1.0080           0
+     354 WT1  2    TIP3 OH2  OT    -0.834000       15.9994           0
+     355 WT1  2    TIP3 H1   HT     0.417000        1.0080           0
+     356 WT1  2    TIP3 H2   HT     0.417000        1.0080           0
+     357 WT1  3    TIP3 OH2  OT    -0.834000       15.9994           0
+     358 WT1  3    TIP3 H1   HT     0.417000        1.0080           0
+     359 WT1  3    TIP3 H2   HT     0.417000        1.0080           0
+     360 WT1  5    TIP3 OH2  OT    -0.834000       15.9994           0
+     361 WT1  5    TIP3 H1   HT     0.417000        1.0080           0
+     362 WT1  5    TIP3 H2   HT     0.417000        1.0080           0
+     363 WT1  7    TIP3 OH2  OT    -0.834000       15.9994           0
+     364 WT1  7    TIP3 H1   HT     0.417000        1.0080           0
+     365 WT1  7    TIP3 H2   HT     0.417000        1.0080           0
+     366 WT1  8    TIP3 OH2  OT    -0.834000       15.9994           0
+     367 WT1  8    TIP3 H1   HT     0.417000        1.0080           0
+     368 WT1  8    TIP3 H2   HT     0.417000        1.0080           0
+     369 WT1  15   TIP3 OH2  OT    -0.834000       15.9994           0
+     370 WT1  15   TIP3 H1   HT     0.417000        1.0080           0
+     371 WT1  15   TIP3 H2   HT     0.417000        1.0080           0
+     372 WT1  21   TIP3 OH2  OT    -0.834000       15.9994           0
+     373 WT1  21   TIP3 H1   HT     0.417000        1.0080           0
+     374 WT1  21   TIP3 H2   HT     0.417000        1.0080           0
+     375 WT1  26   TIP3 OH2  OT    -0.834000       15.9994           0
+     376 WT1  26   TIP3 H1   HT     0.417000        1.0080           0
+     377 WT1  26   TIP3 H2   HT     0.417000        1.0080           0
+     378 WT1  29   TIP3 OH2  OT    -0.834000       15.9994           0
+     379 WT1  29   TIP3 H1   HT     0.417000        1.0080           0
+     380 WT1  29   TIP3 H2   HT     0.417000        1.0080           0
+     381 WT1  30   TIP3 OH2  OT    -0.834000       15.9994           0
+     382 WT1  30   TIP3 H1   HT     0.417000        1.0080           0
+     383 WT1  30   TIP3 H2   HT     0.417000        1.0080           0
+     384 WT1  44   TIP3 OH2  OT    -0.834000       15.9994           0
+     385 WT1  44   TIP3 H1   HT     0.417000        1.0080           0
+     386 WT1  44   TIP3 H2   HT     0.417000        1.0080           0
+     387 WT1  46   TIP3 OH2  OT    -0.834000       15.9994           0
+     388 WT1  46   TIP3 H1   HT     0.417000        1.0080           0
+     389 WT1  46   TIP3 H2   HT     0.417000        1.0080           0
+     390 WT1  47   TIP3 OH2  OT    -0.834000       15.9994           0
+     391 WT1  47   TIP3 H1   HT     0.417000        1.0080           0
+     392 WT1  47   TIP3 H2   HT     0.417000        1.0080           0
+     393 WT1  48   TIP3 OH2  OT    -0.834000       15.9994           0
+     394 WT1  48   TIP3 H1   HT     0.417000        1.0080           0
+     395 WT1  48   TIP3 H2   HT     0.417000        1.0080           0
+     396 WT1  52   TIP3 OH2  OT    -0.834000       15.9994           0
+     397 WT1  52   TIP3 H1   HT     0.417000        1.0080           0
+     398 WT1  52   TIP3 H2   HT     0.417000        1.0080           0
+     399 WT1  53   TIP3 OH2  OT    -0.834000       15.9994           0
+     400 WT1  53   TIP3 H1   HT     0.417000        1.0080           0
+     401 WT1  53   TIP3 H2   HT     0.417000        1.0080           0
+     402 WT1  55   TIP3 OH2  OT    -0.834000       15.9994           0
+     403 WT1  55   TIP3 H1   HT     0.417000        1.0080           0
+     404 WT1  55   TIP3 H2   HT     0.417000        1.0080           0
+     405 WT1  56   TIP3 OH2  OT    -0.834000       15.9994           0
+     406 WT1  56   TIP3 H1   HT     0.417000        1.0080           0
+     407 WT1  56   TIP3 H2   HT     0.417000        1.0080           0
+     408 WT1  64   TIP3 OH2  OT    -0.834000       15.9994           0
+     409 WT1  64   TIP3 H1   HT     0.417000        1.0080           0
+     410 WT1  64   TIP3 H2   HT     0.417000        1.0080           0
+     411 WT1  65   TIP3 OH2  OT    -0.834000       15.9994           0
+     412 WT1  65   TIP3 H1   HT     0.417000        1.0080           0
+     413 WT1  65   TIP3 H2   HT     0.417000        1.0080           0
+     414 WT1  67   TIP3 OH2  OT    -0.834000       15.9994           0
+     415 WT1  67   TIP3 H1   HT     0.417000        1.0080           0
+     416 WT1  67   TIP3 H2   HT     0.417000        1.0080           0
+     417 WT1  68   TIP3 OH2  OT    -0.834000       15.9994           0
+     418 WT1  68   TIP3 H1   HT     0.417000        1.0080           0
+     419 WT1  68   TIP3 H2   HT     0.417000        1.0080           0
+     420 WT1  71   TIP3 OH2  OT    -0.834000       15.9994           0
+     421 WT1  71   TIP3 H1   HT     0.417000        1.0080           0
+     422 WT1  71   TIP3 H2   HT     0.417000        1.0080           0
+     423 WT1  75   TIP3 OH2  OT    -0.834000       15.9994           0
+     424 WT1  75   TIP3 H1   HT     0.417000        1.0080           0
+     425 WT1  75   TIP3 H2   HT     0.417000        1.0080           0
+     426 WT1  76   TIP3 OH2  OT    -0.834000       15.9994           0
+     427 WT1  76   TIP3 H1   HT     0.417000        1.0080           0
+     428 WT1  76   TIP3 H2   HT     0.417000        1.0080           0
+     429 WT1  85   TIP3 OH2  OT    -0.834000       15.9994           0
+     430 WT1  85   TIP3 H1   HT     0.417000        1.0080           0
+     431 WT1  85   TIP3 H2   HT     0.417000        1.0080           0
+     432 WT1  86   TIP3 OH2  OT    -0.834000       15.9994           0
+     433 WT1  86   TIP3 H1   HT     0.417000        1.0080           0
+     434 WT1  86   TIP3 H2   HT     0.417000        1.0080           0
+     435 WT1  87   TIP3 OH2  OT    -0.834000       15.9994           0
+     436 WT1  87   TIP3 H1   HT     0.417000        1.0080           0
+     437 WT1  87   TIP3 H2   HT     0.417000        1.0080           0
+     438 WT1  88   TIP3 OH2  OT    -0.834000       15.9994           0
+     439 WT1  88   TIP3 H1   HT     0.417000        1.0080           0
+     440 WT1  88   TIP3 H2   HT     0.417000        1.0080           0
+     441 WT1  90   TIP3 OH2  OT    -0.834000       15.9994           0
+     442 WT1  90   TIP3 H1   HT     0.417000        1.0080           0
+     443 WT1  90   TIP3 H2   HT     0.417000        1.0080           0
+     444 WT1  94   TIP3 OH2  OT    -0.834000       15.9994           0
+     445 WT1  94   TIP3 H1   HT     0.417000        1.0080           0
+     446 WT1  94   TIP3 H2   HT     0.417000        1.0080           0
+     447 WT1  95   TIP3 OH2  OT    -0.834000       15.9994           0
+     448 WT1  95   TIP3 H1   HT     0.417000        1.0080           0
+     449 WT1  95   TIP3 H2   HT     0.417000        1.0080           0
+     450 WT1  96   TIP3 OH2  OT    -0.834000       15.9994           0
+     451 WT1  96   TIP3 H1   HT     0.417000        1.0080           0
+     452 WT1  96   TIP3 H2   HT     0.417000        1.0080           0
+     453 WT1  97   TIP3 OH2  OT    -0.834000       15.9994           0
+     454 WT1  97   TIP3 H1   HT     0.417000        1.0080           0
+     455 WT1  97   TIP3 H2   HT     0.417000        1.0080           0
+     456 WT1  98   TIP3 OH2  OT    -0.834000       15.9994           0
+     457 WT1  98   TIP3 H1   HT     0.417000        1.0080           0
+     458 WT1  98   TIP3 H2   HT     0.417000        1.0080           0
+     459 WT1  99   TIP3 OH2  OT    -0.834000       15.9994           0
+     460 WT1  99   TIP3 H1   HT     0.417000        1.0080           0
+     461 WT1  99   TIP3 H2   HT     0.417000        1.0080           0
+     462 WT1  108  TIP3 OH2  OT    -0.834000       15.9994           0
+     463 WT1  108  TIP3 H1   HT     0.417000        1.0080           0
+     464 WT1  108  TIP3 H2   HT     0.417000        1.0080           0
+     465 WT1  111  TIP3 OH2  OT    -0.834000       15.9994           0
+     466 WT1  111  TIP3 H1   HT     0.417000        1.0080           0
+     467 WT1  111  TIP3 H2   HT     0.417000        1.0080           0
+     468 WT1  112  TIP3 OH2  OT    -0.834000       15.9994           0
+     469 WT1  112  TIP3 H1   HT     0.417000        1.0080           0
+     470 WT1  112  TIP3 H2   HT     0.417000        1.0080           0
+     471 WT1  113  TIP3 OH2  OT    -0.834000       15.9994           0
+     472 WT1  113  TIP3 H1   HT     0.417000        1.0080           0
+     473 WT1  113  TIP3 H2   HT     0.417000        1.0080           0
+     474 WT1  115  TIP3 OH2  OT    -0.834000       15.9994           0
+     475 WT1  115  TIP3 H1   HT     0.417000        1.0080           0
+     476 WT1  115  TIP3 H2   HT     0.417000        1.0080           0
+     477 WT1  116  TIP3 OH2  OT    -0.834000       15.9994           0
+     478 WT1  116  TIP3 H1   HT     0.417000        1.0080           0
+     479 WT1  116  TIP3 H2   HT     0.417000        1.0080           0
+     480 WT1  123  TIP3 OH2  OT    -0.834000       15.9994           0
+     481 WT1  123  TIP3 H1   HT     0.417000        1.0080           0
+     482 WT1  123  TIP3 H2   HT     0.417000        1.0080           0
+     483 WT1  125  TIP3 OH2  OT    -0.834000       15.9994           0
+     484 WT1  125  TIP3 H1   HT     0.417000        1.0080           0
+     485 WT1  125  TIP3 H2   HT     0.417000        1.0080           0
+     486 WT1  129  TIP3 OH2  OT    -0.834000       15.9994           0
+     487 WT1  129  TIP3 H1   HT     0.417000        1.0080           0
+     488 WT1  129  TIP3 H2   HT     0.417000        1.0080           0
+     489 WT1  130  TIP3 OH2  OT    -0.834000       15.9994           0
+     490 WT1  130  TIP3 H1   HT     0.417000        1.0080           0
+     491 WT1  130  TIP3 H2   HT     0.417000        1.0080           0
+     492 WT1  131  TIP3 OH2  OT    -0.834000       15.9994           0
+     493 WT1  131  TIP3 H1   HT     0.417000        1.0080           0
+     494 WT1  131  TIP3 H2   HT     0.417000        1.0080           0
+     495 WT1  133  TIP3 OH2  OT    -0.834000       15.9994           0
+     496 WT1  133  TIP3 H1   HT     0.417000        1.0080           0
+     497 WT1  133  TIP3 H2   HT     0.417000        1.0080           0
+     498 WT1  134  TIP3 OH2  OT    -0.834000       15.9994           0
+     499 WT1  134  TIP3 H1   HT     0.417000        1.0080           0
+     500 WT1  134  TIP3 H2   HT     0.417000        1.0080           0
+     501 WT1  135  TIP3 OH2  OT    -0.834000       15.9994           0
+     502 WT1  135  TIP3 H1   HT     0.417000        1.0080           0
+     503 WT1  135  TIP3 H2   HT     0.417000        1.0080           0
+     504 WT1  137  TIP3 OH2  OT    -0.834000       15.9994           0
+     505 WT1  137  TIP3 H1   HT     0.417000        1.0080           0
+     506 WT1  137  TIP3 H2   HT     0.417000        1.0080           0
+     507 WT1  145  TIP3 OH2  OT    -0.834000       15.9994           0
+     508 WT1  145  TIP3 H1   HT     0.417000        1.0080           0
+     509 WT1  145  TIP3 H2   HT     0.417000        1.0080           0
+     510 WT1  146  TIP3 OH2  OT    -0.834000       15.9994           0
+     511 WT1  146  TIP3 H1   HT     0.417000        1.0080           0
+     512 WT1  146  TIP3 H2   HT     0.417000        1.0080           0
+     513 WT1  149  TIP3 OH2  OT    -0.834000       15.9994           0
+     514 WT1  149  TIP3 H1   HT     0.417000        1.0080           0
+     515 WT1  149  TIP3 H2   HT     0.417000        1.0080           0
+     516 WT1  150  TIP3 OH2  OT    -0.834000       15.9994           0
+     517 WT1  150  TIP3 H1   HT     0.417000        1.0080           0
+     518 WT1  150  TIP3 H2   HT     0.417000        1.0080           0
+     519 WT1  152  TIP3 OH2  OT    -0.834000       15.9994           0
+     520 WT1  152  TIP3 H1   HT     0.417000        1.0080           0
+     521 WT1  152  TIP3 H2   HT     0.417000        1.0080           0
+     522 WT1  153  TIP3 OH2  OT    -0.834000       15.9994           0
+     523 WT1  153  TIP3 H1   HT     0.417000        1.0080           0
+     524 WT1  153  TIP3 H2   HT     0.417000        1.0080           0
+     525 WT1  155  TIP3 OH2  OT    -0.834000       15.9994           0
+     526 WT1  155  TIP3 H1   HT     0.417000        1.0080           0
+     527 WT1  155  TIP3 H2   HT     0.417000        1.0080           0
+     528 WT1  156  TIP3 OH2  OT    -0.834000       15.9994           0
+     529 WT1  156  TIP3 H1   HT     0.417000        1.0080           0
+     530 WT1  156  TIP3 H2   HT     0.417000        1.0080           0
+     531 WT1  163  TIP3 OH2  OT    -0.834000       15.9994           0
+     532 WT1  163  TIP3 H1   HT     0.417000        1.0080           0
+     533 WT1  163  TIP3 H2   HT     0.417000        1.0080           0
+     534 WT1  167  TIP3 OH2  OT    -0.834000       15.9994           0
+     535 WT1  167  TIP3 H1   HT     0.417000        1.0080           0
+     536 WT1  167  TIP3 H2   HT     0.417000        1.0080           0
+     537 WT1  174  TIP3 OH2  OT    -0.834000       15.9994           0
+     538 WT1  174  TIP3 H1   HT     0.417000        1.0080           0
+     539 WT1  174  TIP3 H2   HT     0.417000        1.0080           0
+     540 WT1  177  TIP3 OH2  OT    -0.834000       15.9994           0
+     541 WT1  177  TIP3 H1   HT     0.417000        1.0080           0
+     542 WT1  177  TIP3 H2   HT     0.417000        1.0080           0
+     543 WT1  178  TIP3 OH2  OT    -0.834000       15.9994           0
+     544 WT1  178  TIP3 H1   HT     0.417000        1.0080           0
+     545 WT1  178  TIP3 H2   HT     0.417000        1.0080           0
+     546 WT1  179  TIP3 OH2  OT    -0.834000       15.9994           0
+     547 WT1  179  TIP3 H1   HT     0.417000        1.0080           0
+     548 WT1  179  TIP3 H2   HT     0.417000        1.0080           0
+     549 WT1  180  TIP3 OH2  OT    -0.834000       15.9994           0
+     550 WT1  180  TIP3 H1   HT     0.417000        1.0080           0
+     551 WT1  180  TIP3 H2   HT     0.417000        1.0080           0
+     552 WT1  190  TIP3 OH2  OT    -0.834000       15.9994           0
+     553 WT1  190  TIP3 H1   HT     0.417000        1.0080           0
+     554 WT1  190  TIP3 H2   HT     0.417000        1.0080           0
+     555 WT1  191  TIP3 OH2  OT    -0.834000       15.9994           0
+     556 WT1  191  TIP3 H1   HT     0.417000        1.0080           0
+     557 WT1  191  TIP3 H2   HT     0.417000        1.0080           0
+     558 WT1  195  TIP3 OH2  OT    -0.834000       15.9994           0
+     559 WT1  195  TIP3 H1   HT     0.417000        1.0080           0
+     560 WT1  195  TIP3 H2   HT     0.417000        1.0080           0
+     561 WT1  196  TIP3 OH2  OT    -0.834000       15.9994           0
+     562 WT1  196  TIP3 H1   HT     0.417000        1.0080           0
+     563 WT1  196  TIP3 H2   HT     0.417000        1.0080           0
+     564 WT1  198  TIP3 OH2  OT    -0.834000       15.9994           0
+     565 WT1  198  TIP3 H1   HT     0.417000        1.0080           0
+     566 WT1  198  TIP3 H2   HT     0.417000        1.0080           0
+     567 WT1  201  TIP3 OH2  OT    -0.834000       15.9994           0
+     568 WT1  201  TIP3 H1   HT     0.417000        1.0080           0
+     569 WT1  201  TIP3 H2   HT     0.417000        1.0080           0
+     570 WT1  202  TIP3 OH2  OT    -0.834000       15.9994           0
+     571 WT1  202  TIP3 H1   HT     0.417000        1.0080           0
+     572 WT1  202  TIP3 H2   HT     0.417000        1.0080           0
+     573 WT1  212  TIP3 OH2  OT    -0.834000       15.9994           0
+     574 WT1  212  TIP3 H1   HT     0.417000        1.0080           0
+     575 WT1  212  TIP3 H2   HT     0.417000        1.0080           0
+     576 WT1  222  TIP3 OH2  OT    -0.834000       15.9994           0
+     577 WT1  222  TIP3 H1   HT     0.417000        1.0080           0
+     578 WT1  222  TIP3 H2   HT     0.417000        1.0080           0
+     579 WT1  224  TIP3 OH2  OT    -0.834000       15.9994           0
+     580 WT1  224  TIP3 H1   HT     0.417000        1.0080           0
+     581 WT1  224  TIP3 H2   HT     0.417000        1.0080           0
+     582 WT1  225  TIP3 OH2  OT    -0.834000       15.9994           0
+     583 WT1  225  TIP3 H1   HT     0.417000        1.0080           0
+     584 WT1  225  TIP3 H2   HT     0.417000        1.0080           0
+     585 WT1  231  TIP3 OH2  OT    -0.834000       15.9994           0
+     586 WT1  231  TIP3 H1   HT     0.417000        1.0080           0
+     587 WT1  231  TIP3 H2   HT     0.417000        1.0080           0
+     588 WT1  237  TIP3 OH2  OT    -0.834000       15.9994           0
+     589 WT1  237  TIP3 H1   HT     0.417000        1.0080           0
+     590 WT1  237  TIP3 H2   HT     0.417000        1.0080           0
+     591 WT1  238  TIP3 OH2  OT    -0.834000       15.9994           0
+     592 WT1  238  TIP3 H1   HT     0.417000        1.0080           0
+     593 WT1  238  TIP3 H2   HT     0.417000        1.0080           0
+     594 WT1  239  TIP3 OH2  OT    -0.834000       15.9994           0
+     595 WT1  239  TIP3 H1   HT     0.417000        1.0080           0
+     596 WT1  239  TIP3 H2   HT     0.417000        1.0080           0
+     597 WT1  242  TIP3 OH2  OT    -0.834000       15.9994           0
+     598 WT1  242  TIP3 H1   HT     0.417000        1.0080           0
+     599 WT1  242  TIP3 H2   HT     0.417000        1.0080           0
+     600 WT1  252  TIP3 OH2  OT    -0.834000       15.9994           0
+     601 WT1  252  TIP3 H1   HT     0.417000        1.0080           0
+     602 WT1  252  TIP3 H2   HT     0.417000        1.0080           0
+     603 WT1  253  TIP3 OH2  OT    -0.834000       15.9994           0
+     604 WT1  253  TIP3 H1   HT     0.417000        1.0080           0
+     605 WT1  253  TIP3 H2   HT     0.417000        1.0080           0
+     606 WT1  255  TIP3 OH2  OT    -0.834000       15.9994           0
+     607 WT1  255  TIP3 H1   HT     0.417000        1.0080           0
+     608 WT1  255  TIP3 H2   HT     0.417000        1.0080           0
+     609 WT1  257  TIP3 OH2  OT    -0.834000       15.9994           0
+     610 WT1  257  TIP3 H1   HT     0.417000        1.0080           0
+     611 WT1  257  TIP3 H2   HT     0.417000        1.0080           0
+     612 WT1  258  TIP3 OH2  OT    -0.834000       15.9994           0
+     613 WT1  258  TIP3 H1   HT     0.417000        1.0080           0
+     614 WT1  258  TIP3 H2   HT     0.417000        1.0080           0
+     615 WT1  259  TIP3 OH2  OT    -0.834000       15.9994           0
+     616 WT1  259  TIP3 H1   HT     0.417000        1.0080           0
+     617 WT1  259  TIP3 H2   HT     0.417000        1.0080           0
+     618 WT1  261  TIP3 OH2  OT    -0.834000       15.9994           0
+     619 WT1  261  TIP3 H1   HT     0.417000        1.0080           0
+     620 WT1  261  TIP3 H2   HT     0.417000        1.0080           0
+     621 WT1  267  TIP3 OH2  OT    -0.834000       15.9994           0
+     622 WT1  267  TIP3 H1   HT     0.417000        1.0080           0
+     623 WT1  267  TIP3 H2   HT     0.417000        1.0080           0
+     624 WT1  281  TIP3 OH2  OT    -0.834000       15.9994           0
+     625 WT1  281  TIP3 H1   HT     0.417000        1.0080           0
+     626 WT1  281  TIP3 H2   HT     0.417000        1.0080           0
+     627 WT1  283  TIP3 OH2  OT    -0.834000       15.9994           0
+     628 WT1  283  TIP3 H1   HT     0.417000        1.0080           0
+     629 WT1  283  TIP3 H2   HT     0.417000        1.0080           0
+     630 WT1  284  TIP3 OH2  OT    -0.834000       15.9994           0
+     631 WT1  284  TIP3 H1   HT     0.417000        1.0080           0
+     632 WT1  284  TIP3 H2   HT     0.417000        1.0080           0
+     633 WT1  285  TIP3 OH2  OT    -0.834000       15.9994           0
+     634 WT1  285  TIP3 H1   HT     0.417000        1.0080           0
+     635 WT1  285  TIP3 H2   HT     0.417000        1.0080           0
+     636 WT1  295  TIP3 OH2  OT    -0.834000       15.9994           0
+     637 WT1  295  TIP3 H1   HT     0.417000        1.0080           0
+     638 WT1  295  TIP3 H2   HT     0.417000        1.0080           0
+     639 WT1  302  TIP3 OH2  OT    -0.834000       15.9994           0
+     640 WT1  302  TIP3 H1   HT     0.417000        1.0080           0
+     641 WT1  302  TIP3 H2   HT     0.417000        1.0080           0
+     642 WT1  303  TIP3 OH2  OT    -0.834000       15.9994           0
+     643 WT1  303  TIP3 H1   HT     0.417000        1.0080           0
+     644 WT1  303  TIP3 H2   HT     0.417000        1.0080           0
+     645 WT1  305  TIP3 OH2  OT    -0.834000       15.9994           0
+     646 WT1  305  TIP3 H1   HT     0.417000        1.0080           0
+     647 WT1  305  TIP3 H2   HT     0.417000        1.0080           0
+     648 WT1  306  TIP3 OH2  OT    -0.834000       15.9994           0
+     649 WT1  306  TIP3 H1   HT     0.417000        1.0080           0
+     650 WT1  306  TIP3 H2   HT     0.417000        1.0080           0
+     651 WT1  307  TIP3 OH2  OT    -0.834000       15.9994           0
+     652 WT1  307  TIP3 H1   HT     0.417000        1.0080           0
+     653 WT1  307  TIP3 H2   HT     0.417000        1.0080           0
+     654 WT1  309  TIP3 OH2  OT    -0.834000       15.9994           0
+     655 WT1  309  TIP3 H1   HT     0.417000        1.0080           0
+     656 WT1  309  TIP3 H2   HT     0.417000        1.0080           0
+     657 WT1  316  TIP3 OH2  OT    -0.834000       15.9994           0
+     658 WT1  316  TIP3 H1   HT     0.417000        1.0080           0
+     659 WT1  316  TIP3 H2   HT     0.417000        1.0080           0
+     660 WT1  317  TIP3 OH2  OT    -0.834000       15.9994           0
+     661 WT1  317  TIP3 H1   HT     0.417000        1.0080           0
+     662 WT1  317  TIP3 H2   HT     0.417000        1.0080           0
+     663 WT1  322  TIP3 OH2  OT    -0.834000       15.9994           0
+     664 WT1  322  TIP3 H1   HT     0.417000        1.0080           0
+     665 WT1  322  TIP3 H2   HT     0.417000        1.0080           0
+     666 WT1  325  TIP3 OH2  OT    -0.834000       15.9994           0
+     667 WT1  325  TIP3 H1   HT     0.417000        1.0080           0
+     668 WT1  325  TIP3 H2   HT     0.417000        1.0080           0
+     669 WT1  326  TIP3 OH2  OT    -0.834000       15.9994           0
+     670 WT1  326  TIP3 H1   HT     0.417000        1.0080           0
+     671 WT1  326  TIP3 H2   HT     0.417000        1.0080           0
+     672 WT1  327  TIP3 OH2  OT    -0.834000       15.9994           0
+     673 WT1  327  TIP3 H1   HT     0.417000        1.0080           0
+     674 WT1  327  TIP3 H2   HT     0.417000        1.0080           0
+     675 WT1  329  TIP3 OH2  OT    -0.834000       15.9994           0
+     676 WT1  329  TIP3 H1   HT     0.417000        1.0080           0
+     677 WT1  329  TIP3 H2   HT     0.417000        1.0080           0
+     678 WT1  332  TIP3 OH2  OT    -0.834000       15.9994           0
+     679 WT1  332  TIP3 H1   HT     0.417000        1.0080           0
+     680 WT1  332  TIP3 H2   HT     0.417000        1.0080           0
+     681 WT1  335  TIP3 OH2  OT    -0.834000       15.9994           0
+     682 WT1  335  TIP3 H1   HT     0.417000        1.0080           0
+     683 WT1  335  TIP3 H2   HT     0.417000        1.0080           0
+     684 WT1  338  TIP3 OH2  OT    -0.834000       15.9994           0
+     685 WT1  338  TIP3 H1   HT     0.417000        1.0080           0
+     686 WT1  338  TIP3 H2   HT     0.417000        1.0080           0
+     687 WT1  344  TIP3 OH2  OT    -0.834000       15.9994           0
+     688 WT1  344  TIP3 H1   HT     0.417000        1.0080           0
+     689 WT1  344  TIP3 H2   HT     0.417000        1.0080           0
+     690 WT1  346  TIP3 OH2  OT    -0.834000       15.9994           0
+     691 WT1  346  TIP3 H1   HT     0.417000        1.0080           0
+     692 WT1  346  TIP3 H2   HT     0.417000        1.0080           0
+     693 WT1  347  TIP3 OH2  OT    -0.834000       15.9994           0
+     694 WT1  347  TIP3 H1   HT     0.417000        1.0080           0
+     695 WT1  347  TIP3 H2   HT     0.417000        1.0080           0
+     696 WT1  349  TIP3 OH2  OT    -0.834000       15.9994           0
+     697 WT1  349  TIP3 H1   HT     0.417000        1.0080           0
+     698 WT1  349  TIP3 H2   HT     0.417000        1.0080           0
+     699 WT1  361  TIP3 OH2  OT    -0.834000       15.9994           0
+     700 WT1  361  TIP3 H1   HT     0.417000        1.0080           0
+     701 WT1  361  TIP3 H2   HT     0.417000        1.0080           0
+     702 WT1  362  TIP3 OH2  OT    -0.834000       15.9994           0
+     703 WT1  362  TIP3 H1   HT     0.417000        1.0080           0
+     704 WT1  362  TIP3 H2   HT     0.417000        1.0080           0
+     705 WT1  364  TIP3 OH2  OT    -0.834000       15.9994           0
+     706 WT1  364  TIP3 H1   HT     0.417000        1.0080           0
+     707 WT1  364  TIP3 H2   HT     0.417000        1.0080           0
+     708 WT1  365  TIP3 OH2  OT    -0.834000       15.9994           0
+     709 WT1  365  TIP3 H1   HT     0.417000        1.0080           0
+     710 WT1  365  TIP3 H2   HT     0.417000        1.0080           0
+     711 WT1  366  TIP3 OH2  OT    -0.834000       15.9994           0
+     712 WT1  366  TIP3 H1   HT     0.417000        1.0080           0
+     713 WT1  366  TIP3 H2   HT     0.417000        1.0080           0
+     714 WT1  367  TIP3 OH2  OT    -0.834000       15.9994           0
+     715 WT1  367  TIP3 H1   HT     0.417000        1.0080           0
+     716 WT1  367  TIP3 H2   HT     0.417000        1.0080           0
+     717 WT1  368  TIP3 OH2  OT    -0.834000       15.9994           0
+     718 WT1  368  TIP3 H1   HT     0.417000        1.0080           0
+     719 WT1  368  TIP3 H2   HT     0.417000        1.0080           0
+     720 WT1  369  TIP3 OH2  OT    -0.834000       15.9994           0
+     721 WT1  369  TIP3 H1   HT     0.417000        1.0080           0
+     722 WT1  369  TIP3 H2   HT     0.417000        1.0080           0
+     723 WT1  371  TIP3 OH2  OT    -0.834000       15.9994           0
+     724 WT1  371  TIP3 H1   HT     0.417000        1.0080           0
+     725 WT1  371  TIP3 H2   HT     0.417000        1.0080           0
+     726 WT1  372  TIP3 OH2  OT    -0.834000       15.9994           0
+     727 WT1  372  TIP3 H1   HT     0.417000        1.0080           0
+     728 WT1  372  TIP3 H2   HT     0.417000        1.0080           0
+     729 WT1  378  TIP3 OH2  OT    -0.834000       15.9994           0
+     730 WT1  378  TIP3 H1   HT     0.417000        1.0080           0
+     731 WT1  378  TIP3 H2   HT     0.417000        1.0080           0
+     732 WT1  384  TIP3 OH2  OT    -0.834000       15.9994           0
+     733 WT1  384  TIP3 H1   HT     0.417000        1.0080           0
+     734 WT1  384  TIP3 H2   HT     0.417000        1.0080           0
+     735 WT1  387  TIP3 OH2  OT    -0.834000       15.9994           0
+     736 WT1  387  TIP3 H1   HT     0.417000        1.0080           0
+     737 WT1  387  TIP3 H2   HT     0.417000        1.0080           0
+     738 WT1  388  TIP3 OH2  OT    -0.834000       15.9994           0
+     739 WT1  388  TIP3 H1   HT     0.417000        1.0080           0
+     740 WT1  388  TIP3 H2   HT     0.417000        1.0080           0
+     741 WT1  389  TIP3 OH2  OT    -0.834000       15.9994           0
+     742 WT1  389  TIP3 H1   HT     0.417000        1.0080           0
+     743 WT1  389  TIP3 H2   HT     0.417000        1.0080           0
+     744 WT1  390  TIP3 OH2  OT    -0.834000       15.9994           0
+     745 WT1  390  TIP3 H1   HT     0.417000        1.0080           0
+     746 WT1  390  TIP3 H2   HT     0.417000        1.0080           0
+     747 WT1  391  TIP3 OH2  OT    -0.834000       15.9994           0
+     748 WT1  391  TIP3 H1   HT     0.417000        1.0080           0
+     749 WT1  391  TIP3 H2   HT     0.417000        1.0080           0
+     750 WT1  393  TIP3 OH2  OT    -0.834000       15.9994           0
+     751 WT1  393  TIP3 H1   HT     0.417000        1.0080           0
+     752 WT1  393  TIP3 H2   HT     0.417000        1.0080           0
+     753 WT1  397  TIP3 OH2  OT    -0.834000       15.9994           0
+     754 WT1  397  TIP3 H1   HT     0.417000        1.0080           0
+     755 WT1  397  TIP3 H2   HT     0.417000        1.0080           0
+     756 WT1  401  TIP3 OH2  OT    -0.834000       15.9994           0
+     757 WT1  401  TIP3 H1   HT     0.417000        1.0080           0
+     758 WT1  401  TIP3 H2   HT     0.417000        1.0080           0
+     759 WT1  403  TIP3 OH2  OT    -0.834000       15.9994           0
+     760 WT1  403  TIP3 H1   HT     0.417000        1.0080           0
+     761 WT1  403  TIP3 H2   HT     0.417000        1.0080           0
+     762 WT1  404  TIP3 OH2  OT    -0.834000       15.9994           0
+     763 WT1  404  TIP3 H1   HT     0.417000        1.0080           0
+     764 WT1  404  TIP3 H2   HT     0.417000        1.0080           0
+     765 WT1  409  TIP3 OH2  OT    -0.834000       15.9994           0
+     766 WT1  409  TIP3 H1   HT     0.417000        1.0080           0
+     767 WT1  409  TIP3 H2   HT     0.417000        1.0080           0
+     768 WT1  411  TIP3 OH2  OT    -0.834000       15.9994           0
+     769 WT1  411  TIP3 H1   HT     0.417000        1.0080           0
+     770 WT1  411  TIP3 H2   HT     0.417000        1.0080           0
+     771 WT1  424  TIP3 OH2  OT    -0.834000       15.9994           0
+     772 WT1  424  TIP3 H1   HT     0.417000        1.0080           0
+     773 WT1  424  TIP3 H2   HT     0.417000        1.0080           0
+     774 WT1  425  TIP3 OH2  OT    -0.834000       15.9994           0
+     775 WT1  425  TIP3 H1   HT     0.417000        1.0080           0
+     776 WT1  425  TIP3 H2   HT     0.417000        1.0080           0
+     777 WT1  427  TIP3 OH2  OT    -0.834000       15.9994           0
+     778 WT1  427  TIP3 H1   HT     0.417000        1.0080           0
+     779 WT1  427  TIP3 H2   HT     0.417000        1.0080           0
+     780 WT1  431  TIP3 OH2  OT    -0.834000       15.9994           0
+     781 WT1  431  TIP3 H1   HT     0.417000        1.0080           0
+     782 WT1  431  TIP3 H2   HT     0.417000        1.0080           0
+     783 WT1  432  TIP3 OH2  OT    -0.834000       15.9994           0
+     784 WT1  432  TIP3 H1   HT     0.417000        1.0080           0
+     785 WT1  432  TIP3 H2   HT     0.417000        1.0080           0
+     786 WT1  433  TIP3 OH2  OT    -0.834000       15.9994           0
+     787 WT1  433  TIP3 H1   HT     0.417000        1.0080           0
+     788 WT1  433  TIP3 H2   HT     0.417000        1.0080           0
+     789 WT1  443  TIP3 OH2  OT    -0.834000       15.9994           0
+     790 WT1  443  TIP3 H1   HT     0.417000        1.0080           0
+     791 WT1  443  TIP3 H2   HT     0.417000        1.0080           0
+     792 WT1  446  TIP3 OH2  OT    -0.834000       15.9994           0
+     793 WT1  446  TIP3 H1   HT     0.417000        1.0080           0
+     794 WT1  446  TIP3 H2   HT     0.417000        1.0080           0
+     795 WT1  448  TIP3 OH2  OT    -0.834000       15.9994           0
+     796 WT1  448  TIP3 H1   HT     0.417000        1.0080           0
+     797 WT1  448  TIP3 H2   HT     0.417000        1.0080           0
+     798 WT1  450  TIP3 OH2  OT    -0.834000       15.9994           0
+     799 WT1  450  TIP3 H1   HT     0.417000        1.0080           0
+     800 WT1  450  TIP3 H2   HT     0.417000        1.0080           0
+     801 WT1  452  TIP3 OH2  OT    -0.834000       15.9994           0
+     802 WT1  452  TIP3 H1   HT     0.417000        1.0080           0
+     803 WT1  452  TIP3 H2   HT     0.417000        1.0080           0
+     804 WT1  460  TIP3 OH2  OT    -0.834000       15.9994           0
+     805 WT1  460  TIP3 H1   HT     0.417000        1.0080           0
+     806 WT1  460  TIP3 H2   HT     0.417000        1.0080           0
+     807 WT1  465  TIP3 OH2  OT    -0.834000       15.9994           0
+     808 WT1  465  TIP3 H1   HT     0.417000        1.0080           0
+     809 WT1  465  TIP3 H2   HT     0.417000        1.0080           0
+     810 WT1  466  TIP3 OH2  OT    -0.834000       15.9994           0
+     811 WT1  466  TIP3 H1   HT     0.417000        1.0080           0
+     812 WT1  466  TIP3 H2   HT     0.417000        1.0080           0
+     813 WT1  468  TIP3 OH2  OT    -0.834000       15.9994           0
+     814 WT1  468  TIP3 H1   HT     0.417000        1.0080           0
+     815 WT1  468  TIP3 H2   HT     0.417000        1.0080           0
+     816 WT1  469  TIP3 OH2  OT    -0.834000       15.9994           0
+     817 WT1  469  TIP3 H1   HT     0.417000        1.0080           0
+     818 WT1  469  TIP3 H2   HT     0.417000        1.0080           0
+     819 WT1  470  TIP3 OH2  OT    -0.834000       15.9994           0
+     820 WT1  470  TIP3 H1   HT     0.417000        1.0080           0
+     821 WT1  470  TIP3 H2   HT     0.417000        1.0080           0
+     822 WT1  472  TIP3 OH2  OT    -0.834000       15.9994           0
+     823 WT1  472  TIP3 H1   HT     0.417000        1.0080           0
+     824 WT1  472  TIP3 H2   HT     0.417000        1.0080           0
+     825 WT1  480  TIP3 OH2  OT    -0.834000       15.9994           0
+     826 WT1  480  TIP3 H1   HT     0.417000        1.0080           0
+     827 WT1  480  TIP3 H2   HT     0.417000        1.0080           0
+     828 WT1  481  TIP3 OH2  OT    -0.834000       15.9994           0
+     829 WT1  481  TIP3 H1   HT     0.417000        1.0080           0
+     830 WT1  481  TIP3 H2   HT     0.417000        1.0080           0
+     831 WT1  483  TIP3 OH2  OT    -0.834000       15.9994           0
+     832 WT1  483  TIP3 H1   HT     0.417000        1.0080           0
+     833 WT1  483  TIP3 H2   HT     0.417000        1.0080           0
+     834 WT1  484  TIP3 OH2  OT    -0.834000       15.9994           0
+     835 WT1  484  TIP3 H1   HT     0.417000        1.0080           0
+     836 WT1  484  TIP3 H2   HT     0.417000        1.0080           0
+     837 WT1  485  TIP3 OH2  OT    -0.834000       15.9994           0
+     838 WT1  485  TIP3 H1   HT     0.417000        1.0080           0
+     839 WT1  485  TIP3 H2   HT     0.417000        1.0080           0
+     840 WT1  486  TIP3 OH2  OT    -0.834000       15.9994           0
+     841 WT1  486  TIP3 H1   HT     0.417000        1.0080           0
+     842 WT1  486  TIP3 H2   HT     0.417000        1.0080           0
+     843 WT1  489  TIP3 OH2  OT    -0.834000       15.9994           0
+     844 WT1  489  TIP3 H1   HT     0.417000        1.0080           0
+     845 WT1  489  TIP3 H2   HT     0.417000        1.0080           0
+     846 WT1  490  TIP3 OH2  OT    -0.834000       15.9994           0
+     847 WT1  490  TIP3 H1   HT     0.417000        1.0080           0
+     848 WT1  490  TIP3 H2   HT     0.417000        1.0080           0
+     849 WT1  491  TIP3 OH2  OT    -0.834000       15.9994           0
+     850 WT1  491  TIP3 H1   HT     0.417000        1.0080           0
+     851 WT1  491  TIP3 H2   HT     0.417000        1.0080           0
+     852 WT1  494  TIP3 OH2  OT    -0.834000       15.9994           0
+     853 WT1  494  TIP3 H1   HT     0.417000        1.0080           0
+     854 WT1  494  TIP3 H2   HT     0.417000        1.0080           0
+     855 WT1  495  TIP3 OH2  OT    -0.834000       15.9994           0
+     856 WT1  495  TIP3 H1   HT     0.417000        1.0080           0
+     857 WT1  495  TIP3 H2   HT     0.417000        1.0080           0
+     858 WT1  496  TIP3 OH2  OT    -0.834000       15.9994           0
+     859 WT1  496  TIP3 H1   HT     0.417000        1.0080           0
+     860 WT1  496  TIP3 H2   HT     0.417000        1.0080           0
+     861 WT1  498  TIP3 OH2  OT    -0.834000       15.9994           0
+     862 WT1  498  TIP3 H1   HT     0.417000        1.0080           0
+     863 WT1  498  TIP3 H2   HT     0.417000        1.0080           0
+     864 WT1  503  TIP3 OH2  OT    -0.834000       15.9994           0
+     865 WT1  503  TIP3 H1   HT     0.417000        1.0080           0
+     866 WT1  503  TIP3 H2   HT     0.417000        1.0080           0
+     867 WT1  506  TIP3 OH2  OT    -0.834000       15.9994           0
+     868 WT1  506  TIP3 H1   HT     0.417000        1.0080           0
+     869 WT1  506  TIP3 H2   HT     0.417000        1.0080           0
+     870 WT1  507  TIP3 OH2  OT    -0.834000       15.9994           0
+     871 WT1  507  TIP3 H1   HT     0.417000        1.0080           0
+     872 WT1  507  TIP3 H2   HT     0.417000        1.0080           0
+     873 WT1  508  TIP3 OH2  OT    -0.834000       15.9994           0
+     874 WT1  508  TIP3 H1   HT     0.417000        1.0080           0
+     875 WT1  508  TIP3 H2   HT     0.417000        1.0080           0
+     876 WT1  509  TIP3 OH2  OT    -0.834000       15.9994           0
+     877 WT1  509  TIP3 H1   HT     0.417000        1.0080           0
+     878 WT1  509  TIP3 H2   HT     0.417000        1.0080           0
+     879 WT1  511  TIP3 OH2  OT    -0.834000       15.9994           0
+     880 WT1  511  TIP3 H1   HT     0.417000        1.0080           0
+     881 WT1  511  TIP3 H2   HT     0.417000        1.0080           0
+     882 WT1  512  TIP3 OH2  OT    -0.834000       15.9994           0
+     883 WT1  512  TIP3 H1   HT     0.417000        1.0080           0
+     884 WT1  512  TIP3 H2   HT     0.417000        1.0080           0
+     885 WT1  514  TIP3 OH2  OT    -0.834000       15.9994           0
+     886 WT1  514  TIP3 H1   HT     0.417000        1.0080           0
+     887 WT1  514  TIP3 H2   HT     0.417000        1.0080           0
+     888 WT1  515  TIP3 OH2  OT    -0.834000       15.9994           0
+     889 WT1  515  TIP3 H1   HT     0.417000        1.0080           0
+     890 WT1  515  TIP3 H2   HT     0.417000        1.0080           0
+     891 WT1  516  TIP3 OH2  OT    -0.834000       15.9994           0
+     892 WT1  516  TIP3 H1   HT     0.417000        1.0080           0
+     893 WT1  516  TIP3 H2   HT     0.417000        1.0080           0
+     894 WT1  517  TIP3 OH2  OT    -0.834000       15.9994           0
+     895 WT1  517  TIP3 H1   HT     0.417000        1.0080           0
+     896 WT1  517  TIP3 H2   HT     0.417000        1.0080           0
+     897 WT1  528  TIP3 OH2  OT    -0.834000       15.9994           0
+     898 WT1  528  TIP3 H1   HT     0.417000        1.0080           0
+     899 WT1  528  TIP3 H2   HT     0.417000        1.0080           0
+     900 WT1  529  TIP3 OH2  OT    -0.834000       15.9994           0
+     901 WT1  529  TIP3 H1   HT     0.417000        1.0080           0
+     902 WT1  529  TIP3 H2   HT     0.417000        1.0080           0
+     903 WT1  533  TIP3 OH2  OT    -0.834000       15.9994           0
+     904 WT1  533  TIP3 H1   HT     0.417000        1.0080           0
+     905 WT1  533  TIP3 H2   HT     0.417000        1.0080           0
+     906 WT1  534  TIP3 OH2  OT    -0.834000       15.9994           0
+     907 WT1  534  TIP3 H1   HT     0.417000        1.0080           0
+     908 WT1  534  TIP3 H2   HT     0.417000        1.0080           0
+     909 WT1  535  TIP3 OH2  OT    -0.834000       15.9994           0
+     910 WT1  535  TIP3 H1   HT     0.417000        1.0080           0
+     911 WT1  535  TIP3 H2   HT     0.417000        1.0080           0
+     912 WT1  538  TIP3 OH2  OT    -0.834000       15.9994           0
+     913 WT1  538  TIP3 H1   HT     0.417000        1.0080           0
+     914 WT1  538  TIP3 H2   HT     0.417000        1.0080           0
+     915 WT1  540  TIP3 OH2  OT    -0.834000       15.9994           0
+     916 WT1  540  TIP3 H1   HT     0.417000        1.0080           0
+     917 WT1  540  TIP3 H2   HT     0.417000        1.0080           0
+     918 WT1  543  TIP3 OH2  OT    -0.834000       15.9994           0
+     919 WT1  543  TIP3 H1   HT     0.417000        1.0080           0
+     920 WT1  543  TIP3 H2   HT     0.417000        1.0080           0
+     921 WT1  549  TIP3 OH2  OT    -0.834000       15.9994           0
+     922 WT1  549  TIP3 H1   HT     0.417000        1.0080           0
+     923 WT1  549  TIP3 H2   HT     0.417000        1.0080           0
+     924 WT1  550  TIP3 OH2  OT    -0.834000       15.9994           0
+     925 WT1  550  TIP3 H1   HT     0.417000        1.0080           0
+     926 WT1  550  TIP3 H2   HT     0.417000        1.0080           0
+     927 WT1  551  TIP3 OH2  OT    -0.834000       15.9994           0
+     928 WT1  551  TIP3 H1   HT     0.417000        1.0080           0
+     929 WT1  551  TIP3 H2   HT     0.417000        1.0080           0
+     930 WT1  552  TIP3 OH2  OT    -0.834000       15.9994           0
+     931 WT1  552  TIP3 H1   HT     0.417000        1.0080           0
+     932 WT1  552  TIP3 H2   HT     0.417000        1.0080           0
+     933 WT1  553  TIP3 OH2  OT    -0.834000       15.9994           0
+     934 WT1  553  TIP3 H1   HT     0.417000        1.0080           0
+     935 WT1  553  TIP3 H2   HT     0.417000        1.0080           0
+     936 WT1  554  TIP3 OH2  OT    -0.834000       15.9994           0
+     937 WT1  554  TIP3 H1   HT     0.417000        1.0080           0
+     938 WT1  554  TIP3 H2   HT     0.417000        1.0080           0
+     939 WT1  555  TIP3 OH2  OT    -0.834000       15.9994           0
+     940 WT1  555  TIP3 H1   HT     0.417000        1.0080           0
+     941 WT1  555  TIP3 H2   HT     0.417000        1.0080           0
+     942 WT1  556  TIP3 OH2  OT    -0.834000       15.9994           0
+     943 WT1  556  TIP3 H1   HT     0.417000        1.0080           0
+     944 WT1  556  TIP3 H2   HT     0.417000        1.0080           0
+     945 WT1  558  TIP3 OH2  OT    -0.834000       15.9994           0
+     946 WT1  558  TIP3 H1   HT     0.417000        1.0080           0
+     947 WT1  558  TIP3 H2   HT     0.417000        1.0080           0
+     948 WT1  562  TIP3 OH2  OT    -0.834000       15.9994           0
+     949 WT1  562  TIP3 H1   HT     0.417000        1.0080           0
+     950 WT1  562  TIP3 H2   HT     0.417000        1.0080           0
+     951 WT1  568  TIP3 OH2  OT    -0.834000       15.9994           0
+     952 WT1  568  TIP3 H1   HT     0.417000        1.0080           0
+     953 WT1  568  TIP3 H2   HT     0.417000        1.0080           0
+     954 WT1  570  TIP3 OH2  OT    -0.834000       15.9994           0
+     955 WT1  570  TIP3 H1   HT     0.417000        1.0080           0
+     956 WT1  570  TIP3 H2   HT     0.417000        1.0080           0
+     957 WT1  573  TIP3 OH2  OT    -0.834000       15.9994           0
+     958 WT1  573  TIP3 H1   HT     0.417000        1.0080           0
+     959 WT1  573  TIP3 H2   HT     0.417000        1.0080           0
+     960 WT1  575  TIP3 OH2  OT    -0.834000       15.9994           0
+     961 WT1  575  TIP3 H1   HT     0.417000        1.0080           0
+     962 WT1  575  TIP3 H2   HT     0.417000        1.0080           0
+     963 WT1  576  TIP3 OH2  OT    -0.834000       15.9994           0
+     964 WT1  576  TIP3 H1   HT     0.417000        1.0080           0
+     965 WT1  576  TIP3 H2   HT     0.417000        1.0080           0
+     966 WT1  578  TIP3 OH2  OT    -0.834000       15.9994           0
+     967 WT1  578  TIP3 H1   HT     0.417000        1.0080           0
+     968 WT1  578  TIP3 H2   HT     0.417000        1.0080           0
+     969 WT1  579  TIP3 OH2  OT    -0.834000       15.9994           0
+     970 WT1  579  TIP3 H1   HT     0.417000        1.0080           0
+     971 WT1  579  TIP3 H2   HT     0.417000        1.0080           0
+     972 WT1  580  TIP3 OH2  OT    -0.834000       15.9994           0
+     973 WT1  580  TIP3 H1   HT     0.417000        1.0080           0
+     974 WT1  580  TIP3 H2   HT     0.417000        1.0080           0
+     975 WT1  584  TIP3 OH2  OT    -0.834000       15.9994           0
+     976 WT1  584  TIP3 H1   HT     0.417000        1.0080           0
+     977 WT1  584  TIP3 H2   HT     0.417000        1.0080           0
+     978 WT1  588  TIP3 OH2  OT    -0.834000       15.9994           0
+     979 WT1  588  TIP3 H1   HT     0.417000        1.0080           0
+     980 WT1  588  TIP3 H2   HT     0.417000        1.0080           0
+     981 WT1  591  TIP3 OH2  OT    -0.834000       15.9994           0
+     982 WT1  591  TIP3 H1   HT     0.417000        1.0080           0
+     983 WT1  591  TIP3 H2   HT     0.417000        1.0080           0
+     984 WT1  592  TIP3 OH2  OT    -0.834000       15.9994           0
+     985 WT1  592  TIP3 H1   HT     0.417000        1.0080           0
+     986 WT1  592  TIP3 H2   HT     0.417000        1.0080           0
+     987 WT1  593  TIP3 OH2  OT    -0.834000       15.9994           0
+     988 WT1  593  TIP3 H1   HT     0.417000        1.0080           0
+     989 WT1  593  TIP3 H2   HT     0.417000        1.0080           0
+     990 WT1  594  TIP3 OH2  OT    -0.834000       15.9994           0
+     991 WT1  594  TIP3 H1   HT     0.417000        1.0080           0
+     992 WT1  594  TIP3 H2   HT     0.417000        1.0080           0
+     993 WT1  595  TIP3 OH2  OT    -0.834000       15.9994           0
+     994 WT1  595  TIP3 H1   HT     0.417000        1.0080           0
+     995 WT1  595  TIP3 H2   HT     0.417000        1.0080           0
+     996 WT1  598  TIP3 OH2  OT    -0.834000       15.9994           0
+     997 WT1  598  TIP3 H1   HT     0.417000        1.0080           0
+     998 WT1  598  TIP3 H2   HT     0.417000        1.0080           0
+     999 WT1  599  TIP3 OH2  OT    -0.834000       15.9994           0
+    1000 WT1  599  TIP3 H1   HT     0.417000        1.0080           0
+    1001 WT1  599  TIP3 H2   HT     0.417000        1.0080           0
+    1002 WT1  600  TIP3 OH2  OT    -0.834000       15.9994           0
+    1003 WT1  600  TIP3 H1   HT     0.417000        1.0080           0
+    1004 WT1  600  TIP3 H2   HT     0.417000        1.0080           0
+    1005 WT1  601  TIP3 OH2  OT    -0.834000       15.9994           0
+    1006 WT1  601  TIP3 H1   HT     0.417000        1.0080           0
+    1007 WT1  601  TIP3 H2   HT     0.417000        1.0080           0
+    1008 WT1  602  TIP3 OH2  OT    -0.834000       15.9994           0
+    1009 WT1  602  TIP3 H1   HT     0.417000        1.0080           0
+    1010 WT1  602  TIP3 H2   HT     0.417000        1.0080           0
+    1011 WT1  611  TIP3 OH2  OT    -0.834000       15.9994           0
+    1012 WT1  611  TIP3 H1   HT     0.417000        1.0080           0
+    1013 WT1  611  TIP3 H2   HT     0.417000        1.0080           0
+    1014 WT1  612  TIP3 OH2  OT    -0.834000       15.9994           0
+    1015 WT1  612  TIP3 H1   HT     0.417000        1.0080           0
+    1016 WT1  612  TIP3 H2   HT     0.417000        1.0080           0
+    1017 WT1  613  TIP3 OH2  OT    -0.834000       15.9994           0
+    1018 WT1  613  TIP3 H1   HT     0.417000        1.0080           0
+    1019 WT1  613  TIP3 H2   HT     0.417000        1.0080           0
+    1020 WT1  615  TIP3 OH2  OT    -0.834000       15.9994           0
+    1021 WT1  615  TIP3 H1   HT     0.417000        1.0080           0
+    1022 WT1  615  TIP3 H2   HT     0.417000        1.0080           0
+    1023 WT1  616  TIP3 OH2  OT    -0.834000       15.9994           0
+    1024 WT1  616  TIP3 H1   HT     0.417000        1.0080           0
+    1025 WT1  616  TIP3 H2   HT     0.417000        1.0080           0
+    1026 WT1  618  TIP3 OH2  OT    -0.834000       15.9994           0
+    1027 WT1  618  TIP3 H1   HT     0.417000        1.0080           0
+    1028 WT1  618  TIP3 H2   HT     0.417000        1.0080           0
+    1029 WT1  619  TIP3 OH2  OT    -0.834000       15.9994           0
+    1030 WT1  619  TIP3 H1   HT     0.417000        1.0080           0
+    1031 WT1  619  TIP3 H2   HT     0.417000        1.0080           0
+    1032 WT1  623  TIP3 OH2  OT    -0.834000       15.9994           0
+    1033 WT1  623  TIP3 H1   HT     0.417000        1.0080           0
+    1034 WT1  623  TIP3 H2   HT     0.417000        1.0080           0
+    1035 WT1  624  TIP3 OH2  OT    -0.834000       15.9994           0
+    1036 WT1  624  TIP3 H1   HT     0.417000        1.0080           0
+    1037 WT1  624  TIP3 H2   HT     0.417000        1.0080           0
+    1038 WT1  626  TIP3 OH2  OT    -0.834000       15.9994           0
+    1039 WT1  626  TIP3 H1   HT     0.417000        1.0080           0
+    1040 WT1  626  TIP3 H2   HT     0.417000        1.0080           0
+    1041 WT1  632  TIP3 OH2  OT    -0.834000       15.9994           0
+    1042 WT1  632  TIP3 H1   HT     0.417000        1.0080           0
+    1043 WT1  632  TIP3 H2   HT     0.417000        1.0080           0
+    1044 WT1  634  TIP3 OH2  OT    -0.834000       15.9994           0
+    1045 WT1  634  TIP3 H1   HT     0.417000        1.0080           0
+    1046 WT1  634  TIP3 H2   HT     0.417000        1.0080           0
+    1047 WT1  636  TIP3 OH2  OT    -0.834000       15.9994           0
+    1048 WT1  636  TIP3 H1   HT     0.417000        1.0080           0
+    1049 WT1  636  TIP3 H2   HT     0.417000        1.0080           0
+    1050 WT1  637  TIP3 OH2  OT    -0.834000       15.9994           0
+    1051 WT1  637  TIP3 H1   HT     0.417000        1.0080           0
+    1052 WT1  637  TIP3 H2   HT     0.417000        1.0080           0
+    1053 WT1  638  TIP3 OH2  OT    -0.834000       15.9994           0
+    1054 WT1  638  TIP3 H1   HT     0.417000        1.0080           0
+    1055 WT1  638  TIP3 H2   HT     0.417000        1.0080           0
+    1056 WT1  639  TIP3 OH2  OT    -0.834000       15.9994           0
+    1057 WT1  639  TIP3 H1   HT     0.417000        1.0080           0
+    1058 WT1  639  TIP3 H2   HT     0.417000        1.0080           0
+    1059 WT1  642  TIP3 OH2  OT    -0.834000       15.9994           0
+    1060 WT1  642  TIP3 H1   HT     0.417000        1.0080           0
+    1061 WT1  642  TIP3 H2   HT     0.417000        1.0080           0
+    1062 WT1  643  TIP3 OH2  OT    -0.834000       15.9994           0
+    1063 WT1  643  TIP3 H1   HT     0.417000        1.0080           0
+    1064 WT1  643  TIP3 H2   HT     0.417000        1.0080           0
+    1065 WT1  653  TIP3 OH2  OT    -0.834000       15.9994           0
+    1066 WT1  653  TIP3 H1   HT     0.417000        1.0080           0
+    1067 WT1  653  TIP3 H2   HT     0.417000        1.0080           0
+    1068 WT1  657  TIP3 OH2  OT    -0.834000       15.9994           0
+    1069 WT1  657  TIP3 H1   HT     0.417000        1.0080           0
+    1070 WT1  657  TIP3 H2   HT     0.417000        1.0080           0
+    1071 WT1  659  TIP3 OH2  OT    -0.834000       15.9994           0
+    1072 WT1  659  TIP3 H1   HT     0.417000        1.0080           0
+    1073 WT1  659  TIP3 H2   HT     0.417000        1.0080           0
+    1074 WT1  661  TIP3 OH2  OT    -0.834000       15.9994           0
+    1075 WT1  661  TIP3 H1   HT     0.417000        1.0080           0
+    1076 WT1  661  TIP3 H2   HT     0.417000        1.0080           0
+    1077 WT1  662  TIP3 OH2  OT    -0.834000       15.9994           0
+    1078 WT1  662  TIP3 H1   HT     0.417000        1.0080           0
+    1079 WT1  662  TIP3 H2   HT     0.417000        1.0080           0
+    1080 WT1  666  TIP3 OH2  OT    -0.834000       15.9994           0
+    1081 WT1  666  TIP3 H1   HT     0.417000        1.0080           0
+    1082 WT1  666  TIP3 H2   HT     0.417000        1.0080           0
+    1083 WT1  674  TIP3 OH2  OT    -0.834000       15.9994           0
+    1084 WT1  674  TIP3 H1   HT     0.417000        1.0080           0
+    1085 WT1  674  TIP3 H2   HT     0.417000        1.0080           0
+    1086 WT1  675  TIP3 OH2  OT    -0.834000       15.9994           0
+    1087 WT1  675  TIP3 H1   HT     0.417000        1.0080           0
+    1088 WT1  675  TIP3 H2   HT     0.417000        1.0080           0
+    1089 WT1  676  TIP3 OH2  OT    -0.834000       15.9994           0
+    1090 WT1  676  TIP3 H1   HT     0.417000        1.0080           0
+    1091 WT1  676  TIP3 H2   HT     0.417000        1.0080           0
+    1092 WT1  677  TIP3 OH2  OT    -0.834000       15.9994           0
+    1093 WT1  677  TIP3 H1   HT     0.417000        1.0080           0
+    1094 WT1  677  TIP3 H2   HT     0.417000        1.0080           0
+    1095 WT1  679  TIP3 OH2  OT    -0.834000       15.9994           0
+    1096 WT1  679  TIP3 H1   HT     0.417000        1.0080           0
+    1097 WT1  679  TIP3 H2   HT     0.417000        1.0080           0
+    1098 WT1  680  TIP3 OH2  OT    -0.834000       15.9994           0
+    1099 WT1  680  TIP3 H1   HT     0.417000        1.0080           0
+    1100 WT1  680  TIP3 H2   HT     0.417000        1.0080           0
+    1101 WT1  682  TIP3 OH2  OT    -0.834000       15.9994           0
+    1102 WT1  682  TIP3 H1   HT     0.417000        1.0080           0
+    1103 WT1  682  TIP3 H2   HT     0.417000        1.0080           0
+    1104 WT1  684  TIP3 OH2  OT    -0.834000       15.9994           0
+    1105 WT1  684  TIP3 H1   HT     0.417000        1.0080           0
+    1106 WT1  684  TIP3 H2   HT     0.417000        1.0080           0
+    1107 WT1  686  TIP3 OH2  OT    -0.834000       15.9994           0
+    1108 WT1  686  TIP3 H1   HT     0.417000        1.0080           0
+    1109 WT1  686  TIP3 H2   HT     0.417000        1.0080           0
+    1110 WT1  687  TIP3 OH2  OT    -0.834000       15.9994           0
+    1111 WT1  687  TIP3 H1   HT     0.417000        1.0080           0
+    1112 WT1  687  TIP3 H2   HT     0.417000        1.0080           0
+    1113 WT1  699  TIP3 OH2  OT    -0.834000       15.9994           0
+    1114 WT1  699  TIP3 H1   HT     0.417000        1.0080           0
+    1115 WT1  699  TIP3 H2   HT     0.417000        1.0080           0
+    1116 WT1  700  TIP3 OH2  OT    -0.834000       15.9994           0
+    1117 WT1  700  TIP3 H1   HT     0.417000        1.0080           0
+    1118 WT1  700  TIP3 H2   HT     0.417000        1.0080           0
+    1119 WT1  701  TIP3 OH2  OT    -0.834000       15.9994           0
+    1120 WT1  701  TIP3 H1   HT     0.417000        1.0080           0
+    1121 WT1  701  TIP3 H2   HT     0.417000        1.0080           0
+    1122 WT1  702  TIP3 OH2  OT    -0.834000       15.9994           0
+    1123 WT1  702  TIP3 H1   HT     0.417000        1.0080           0
+    1124 WT1  702  TIP3 H2   HT     0.417000        1.0080           0
+    1125 WT1  704  TIP3 OH2  OT    -0.834000       15.9994           0
+    1126 WT1  704  TIP3 H1   HT     0.417000        1.0080           0
+    1127 WT1  704  TIP3 H2   HT     0.417000        1.0080           0
+    1128 WT1  706  TIP3 OH2  OT    -0.834000       15.9994           0
+    1129 WT1  706  TIP3 H1   HT     0.417000        1.0080           0
+    1130 WT1  706  TIP3 H2   HT     0.417000        1.0080           0
+    1131 WT1  707  TIP3 OH2  OT    -0.834000       15.9994           0
+    1132 WT1  707  TIP3 H1   HT     0.417000        1.0080           0
+    1133 WT1  707  TIP3 H2   HT     0.417000        1.0080           0
+    1134 WT1  708  TIP3 OH2  OT    -0.834000       15.9994           0
+    1135 WT1  708  TIP3 H1   HT     0.417000        1.0080           0
+    1136 WT1  708  TIP3 H2   HT     0.417000        1.0080           0
+    1137 WT1  710  TIP3 OH2  OT    -0.834000       15.9994           0
+    1138 WT1  710  TIP3 H1   HT     0.417000        1.0080           0
+    1139 WT1  710  TIP3 H2   HT     0.417000        1.0080           0
+    1140 WT1  715  TIP3 OH2  OT    -0.834000       15.9994           0
+    1141 WT1  715  TIP3 H1   HT     0.417000        1.0080           0
+    1142 WT1  715  TIP3 H2   HT     0.417000        1.0080           0
+    1143 WT1  717  TIP3 OH2  OT    -0.834000       15.9994           0
+    1144 WT1  717  TIP3 H1   HT     0.417000        1.0080           0
+    1145 WT1  717  TIP3 H2   HT     0.417000        1.0080           0
+    1146 WT1  721  TIP3 OH2  OT    -0.834000       15.9994           0
+    1147 WT1  721  TIP3 H1   HT     0.417000        1.0080           0
+    1148 WT1  721  TIP3 H2   HT     0.417000        1.0080           0
+    1149 WT1  722  TIP3 OH2  OT    -0.834000       15.9994           0
+    1150 WT1  722  TIP3 H1   HT     0.417000        1.0080           0
+    1151 WT1  722  TIP3 H2   HT     0.417000        1.0080           0
+    1152 WT1  725  TIP3 OH2  OT    -0.834000       15.9994           0
+    1153 WT1  725  TIP3 H1   HT     0.417000        1.0080           0
+    1154 WT1  725  TIP3 H2   HT     0.417000        1.0080           0
+    1155 WT1  726  TIP3 OH2  OT    -0.834000       15.9994           0
+    1156 WT1  726  TIP3 H1   HT     0.417000        1.0080           0
+    1157 WT1  726  TIP3 H2   HT     0.417000        1.0080           0
+    1158 WT1  733  TIP3 OH2  OT    -0.834000       15.9994           0
+    1159 WT1  733  TIP3 H1   HT     0.417000        1.0080           0
+    1160 WT1  733  TIP3 H2   HT     0.417000        1.0080           0
+    1161 WT1  737  TIP3 OH2  OT    -0.834000       15.9994           0
+    1162 WT1  737  TIP3 H1   HT     0.417000        1.0080           0
+    1163 WT1  737  TIP3 H2   HT     0.417000        1.0080           0
+    1164 WT1  738  TIP3 OH2  OT    -0.834000       15.9994           0
+    1165 WT1  738  TIP3 H1   HT     0.417000        1.0080           0
+    1166 WT1  738  TIP3 H2   HT     0.417000        1.0080           0
+    1167 WT1  740  TIP3 OH2  OT    -0.834000       15.9994           0
+    1168 WT1  740  TIP3 H1   HT     0.417000        1.0080           0
+    1169 WT1  740  TIP3 H2   HT     0.417000        1.0080           0
+    1170 WT1  741  TIP3 OH2  OT    -0.834000       15.9994           0
+    1171 WT1  741  TIP3 H1   HT     0.417000        1.0080           0
+    1172 WT1  741  TIP3 H2   HT     0.417000        1.0080           0
+    1173 WT1  743  TIP3 OH2  OT    -0.834000       15.9994           0
+    1174 WT1  743  TIP3 H1   HT     0.417000        1.0080           0
+    1175 WT1  743  TIP3 H2   HT     0.417000        1.0080           0
+    1176 WT1  744  TIP3 OH2  OT    -0.834000       15.9994           0
+    1177 WT1  744  TIP3 H1   HT     0.417000        1.0080           0
+    1178 WT1  744  TIP3 H2   HT     0.417000        1.0080           0
+    1179 WT1  745  TIP3 OH2  OT    -0.834000       15.9994           0
+    1180 WT1  745  TIP3 H1   HT     0.417000        1.0080           0
+    1181 WT1  745  TIP3 H2   HT     0.417000        1.0080           0
+    1182 WT1  746  TIP3 OH2  OT    -0.834000       15.9994           0
+    1183 WT1  746  TIP3 H1   HT     0.417000        1.0080           0
+    1184 WT1  746  TIP3 H2   HT     0.417000        1.0080           0
+    1185 WT1  747  TIP3 OH2  OT    -0.834000       15.9994           0
+    1186 WT1  747  TIP3 H1   HT     0.417000        1.0080           0
+    1187 WT1  747  TIP3 H2   HT     0.417000        1.0080           0
+    1188 WT1  748  TIP3 OH2  OT    -0.834000       15.9994           0
+    1189 WT1  748  TIP3 H1   HT     0.417000        1.0080           0
+    1190 WT1  748  TIP3 H2   HT     0.417000        1.0080           0
+    1191 WT1  749  TIP3 OH2  OT    -0.834000       15.9994           0
+    1192 WT1  749  TIP3 H1   HT     0.417000        1.0080           0
+    1193 WT1  749  TIP3 H2   HT     0.417000        1.0080           0
+    1194 WT1  750  TIP3 OH2  OT    -0.834000       15.9994           0
+    1195 WT1  750  TIP3 H1   HT     0.417000        1.0080           0
+    1196 WT1  750  TIP3 H2   HT     0.417000        1.0080           0
+    1197 WT1  757  TIP3 OH2  OT    -0.834000       15.9994           0
+    1198 WT1  757  TIP3 H1   HT     0.417000        1.0080           0
+    1199 WT1  757  TIP3 H2   HT     0.417000        1.0080           0
+    1200 WT1  759  TIP3 OH2  OT    -0.834000       15.9994           0
+    1201 WT1  759  TIP3 H1   HT     0.417000        1.0080           0
+    1202 WT1  759  TIP3 H2   HT     0.417000        1.0080           0
+    1203 WT1  761  TIP3 OH2  OT    -0.834000       15.9994           0
+    1204 WT1  761  TIP3 H1   HT     0.417000        1.0080           0
+    1205 WT1  761  TIP3 H2   HT     0.417000        1.0080           0
+    1206 WT1  763  TIP3 OH2  OT    -0.834000       15.9994           0
+    1207 WT1  763  TIP3 H1   HT     0.417000        1.0080           0
+    1208 WT1  763  TIP3 H2   HT     0.417000        1.0080           0
+    1209 WT1  765  TIP3 OH2  OT    -0.834000       15.9994           0
+    1210 WT1  765  TIP3 H1   HT     0.417000        1.0080           0
+    1211 WT1  765  TIP3 H2   HT     0.417000        1.0080           0
+    1212 WT1  766  TIP3 OH2  OT    -0.834000       15.9994           0
+    1213 WT1  766  TIP3 H1   HT     0.417000        1.0080           0
+    1214 WT1  766  TIP3 H2   HT     0.417000        1.0080           0
+    1215 WT1  767  TIP3 OH2  OT    -0.834000       15.9994           0
+    1216 WT1  767  TIP3 H1   HT     0.417000        1.0080           0
+    1217 WT1  767  TIP3 H2   HT     0.417000        1.0080           0
+    1218 WT1  768  TIP3 OH2  OT    -0.834000       15.9994           0
+    1219 WT1  768  TIP3 H1   HT     0.417000        1.0080           0
+    1220 WT1  768  TIP3 H2   HT     0.417000        1.0080           0
+    1221 WT1  778  TIP3 OH2  OT    -0.834000       15.9994           0
+    1222 WT1  778  TIP3 H1   HT     0.417000        1.0080           0
+    1223 WT1  778  TIP3 H2   HT     0.417000        1.0080           0
+    1224 WT1  781  TIP3 OH2  OT    -0.834000       15.9994           0
+    1225 WT1  781  TIP3 H1   HT     0.417000        1.0080           0
+    1226 WT1  781  TIP3 H2   HT     0.417000        1.0080           0
+    1227 WT1  782  TIP3 OH2  OT    -0.834000       15.9994           0
+    1228 WT1  782  TIP3 H1   HT     0.417000        1.0080           0
+    1229 WT1  782  TIP3 H2   HT     0.417000        1.0080           0
+    1230 WT1  783  TIP3 OH2  OT    -0.834000       15.9994           0
+    1231 WT1  783  TIP3 H1   HT     0.417000        1.0080           0
+    1232 WT1  783  TIP3 H2   HT     0.417000        1.0080           0
+    1233 WT1  785  TIP3 OH2  OT    -0.834000       15.9994           0
+    1234 WT1  785  TIP3 H1   HT     0.417000        1.0080           0
+    1235 WT1  785  TIP3 H2   HT     0.417000        1.0080           0
+    1236 WT1  786  TIP3 OH2  OT    -0.834000       15.9994           0
+    1237 WT1  786  TIP3 H1   HT     0.417000        1.0080           0
+    1238 WT1  786  TIP3 H2   HT     0.417000        1.0080           0
+    1239 WT1  788  TIP3 OH2  OT    -0.834000       15.9994           0
+    1240 WT1  788  TIP3 H1   HT     0.417000        1.0080           0
+    1241 WT1  788  TIP3 H2   HT     0.417000        1.0080           0
+    1242 WT1  792  TIP3 OH2  OT    -0.834000       15.9994           0
+    1243 WT1  792  TIP3 H1   HT     0.417000        1.0080           0
+    1244 WT1  792  TIP3 H2   HT     0.417000        1.0080           0
+    1245 WT1  796  TIP3 OH2  OT    -0.834000       15.9994           0
+    1246 WT1  796  TIP3 H1   HT     0.417000        1.0080           0
+    1247 WT1  796  TIP3 H2   HT     0.417000        1.0080           0
+    1248 WT1  801  TIP3 OH2  OT    -0.834000       15.9994           0
+    1249 WT1  801  TIP3 H1   HT     0.417000        1.0080           0
+    1250 WT1  801  TIP3 H2   HT     0.417000        1.0080           0
+    1251 WT1  803  TIP3 OH2  OT    -0.834000       15.9994           0
+    1252 WT1  803  TIP3 H1   HT     0.417000        1.0080           0
+    1253 WT1  803  TIP3 H2   HT     0.417000        1.0080           0
+    1254 WT1  804  TIP3 OH2  OT    -0.834000       15.9994           0
+    1255 WT1  804  TIP3 H1   HT     0.417000        1.0080           0
+    1256 WT1  804  TIP3 H2   HT     0.417000        1.0080           0
+    1257 WT1  806  TIP3 OH2  OT    -0.834000       15.9994           0
+    1258 WT1  806  TIP3 H1   HT     0.417000        1.0080           0
+    1259 WT1  806  TIP3 H2   HT     0.417000        1.0080           0
+    1260 WT1  807  TIP3 OH2  OT    -0.834000       15.9994           0
+    1261 WT1  807  TIP3 H1   HT     0.417000        1.0080           0
+    1262 WT1  807  TIP3 H2   HT     0.417000        1.0080           0
+    1263 WT1  808  TIP3 OH2  OT    -0.834000       15.9994           0
+    1264 WT1  808  TIP3 H1   HT     0.417000        1.0080           0
+    1265 WT1  808  TIP3 H2   HT     0.417000        1.0080           0
+    1266 WT1  809  TIP3 OH2  OT    -0.834000       15.9994           0
+    1267 WT1  809  TIP3 H1   HT     0.417000        1.0080           0
+    1268 WT1  809  TIP3 H2   HT     0.417000        1.0080           0
+    1269 WT1  810  TIP3 OH2  OT    -0.834000       15.9994           0
+    1270 WT1  810  TIP3 H1   HT     0.417000        1.0080           0
+    1271 WT1  810  TIP3 H2   HT     0.417000        1.0080           0
+    1272 WT1  811  TIP3 OH2  OT    -0.834000       15.9994           0
+    1273 WT1  811  TIP3 H1   HT     0.417000        1.0080           0
+    1274 WT1  811  TIP3 H2   HT     0.417000        1.0080           0
+    1275 WT1  813  TIP3 OH2  OT    -0.834000       15.9994           0
+    1276 WT1  813  TIP3 H1   HT     0.417000        1.0080           0
+    1277 WT1  813  TIP3 H2   HT     0.417000        1.0080           0
+    1278 WT1  817  TIP3 OH2  OT    -0.834000       15.9994           0
+    1279 WT1  817  TIP3 H1   HT     0.417000        1.0080           0
+    1280 WT1  817  TIP3 H2   HT     0.417000        1.0080           0
+    1281 WT1  822  TIP3 OH2  OT    -0.834000       15.9994           0
+    1282 WT1  822  TIP3 H1   HT     0.417000        1.0080           0
+    1283 WT1  822  TIP3 H2   HT     0.417000        1.0080           0
+    1284 WT1  827  TIP3 OH2  OT    -0.834000       15.9994           0
+    1285 WT1  827  TIP3 H1   HT     0.417000        1.0080           0
+    1286 WT1  827  TIP3 H2   HT     0.417000        1.0080           0
+    1287 WT1  828  TIP3 OH2  OT    -0.834000       15.9994           0
+    1288 WT1  828  TIP3 H1   HT     0.417000        1.0080           0
+    1289 WT1  828  TIP3 H2   HT     0.417000        1.0080           0
+    1290 WT1  829  TIP3 OH2  OT    -0.834000       15.9994           0
+    1291 WT1  829  TIP3 H1   HT     0.417000        1.0080           0
+    1292 WT1  829  TIP3 H2   HT     0.417000        1.0080           0
+    1293 WT1  830  TIP3 OH2  OT    -0.834000       15.9994           0
+    1294 WT1  830  TIP3 H1   HT     0.417000        1.0080           0
+    1295 WT1  830  TIP3 H2   HT     0.417000        1.0080           0
+    1296 WT1  831  TIP3 OH2  OT    -0.834000       15.9994           0
+    1297 WT1  831  TIP3 H1   HT     0.417000        1.0080           0
+    1298 WT1  831  TIP3 H2   HT     0.417000        1.0080           0
+    1299 WT1  835  TIP3 OH2  OT    -0.834000       15.9994           0
+    1300 WT1  835  TIP3 H1   HT     0.417000        1.0080           0
+    1301 WT1  835  TIP3 H2   HT     0.417000        1.0080           0
+    1302 WT1  843  TIP3 OH2  OT    -0.834000       15.9994           0
+    1303 WT1  843  TIP3 H1   HT     0.417000        1.0080           0
+    1304 WT1  843  TIP3 H2   HT     0.417000        1.0080           0
+    1305 WT1  846  TIP3 OH2  OT    -0.834000       15.9994           0
+    1306 WT1  846  TIP3 H1   HT     0.417000        1.0080           0
+    1307 WT1  846  TIP3 H2   HT     0.417000        1.0080           0
+    1308 WT1  847  TIP3 OH2  OT    -0.834000       15.9994           0
+    1309 WT1  847  TIP3 H1   HT     0.417000        1.0080           0
+    1310 WT1  847  TIP3 H2   HT     0.417000        1.0080           0
+    1311 WT1  849  TIP3 OH2  OT    -0.834000       15.9994           0
+    1312 WT1  849  TIP3 H1   HT     0.417000        1.0080           0
+    1313 WT1  849  TIP3 H2   HT     0.417000        1.0080           0
+    1314 WT1  851  TIP3 OH2  OT    -0.834000       15.9994           0
+    1315 WT1  851  TIP3 H1   HT     0.417000        1.0080           0
+    1316 WT1  851  TIP3 H2   HT     0.417000        1.0080           0
+    1317 WT1  852  TIP3 OH2  OT    -0.834000       15.9994           0
+    1318 WT1  852  TIP3 H1   HT     0.417000        1.0080           0
+    1319 WT1  852  TIP3 H2   HT     0.417000        1.0080           0
+    1320 WT1  854  TIP3 OH2  OT    -0.834000       15.9994           0
+    1321 WT1  854  TIP3 H1   HT     0.417000        1.0080           0
+    1322 WT1  854  TIP3 H2   HT     0.417000        1.0080           0
+    1323 WT1  865  TIP3 OH2  OT    -0.834000       15.9994           0
+    1324 WT1  865  TIP3 H1   HT     0.417000        1.0080           0
+    1325 WT1  865  TIP3 H2   HT     0.417000        1.0080           0
+    1326 WT1  867  TIP3 OH2  OT    -0.834000       15.9994           0
+    1327 WT1  867  TIP3 H1   HT     0.417000        1.0080           0
+    1328 WT1  867  TIP3 H2   HT     0.417000        1.0080           0
+    1329 WT1  870  TIP3 OH2  OT    -0.834000       15.9994           0
+    1330 WT1  870  TIP3 H1   HT     0.417000        1.0080           0
+    1331 WT1  870  TIP3 H2   HT     0.417000        1.0080           0
+    1332 WT1  873  TIP3 OH2  OT    -0.834000       15.9994           0
+    1333 WT1  873  TIP3 H1   HT     0.417000        1.0080           0
+    1334 WT1  873  TIP3 H2   HT     0.417000        1.0080           0
+    1335 WT1  875  TIP3 OH2  OT    -0.834000       15.9994           0
+    1336 WT1  875  TIP3 H1   HT     0.417000        1.0080           0
+    1337 WT1  875  TIP3 H2   HT     0.417000        1.0080           0
+    1338 WT1  878  TIP3 OH2  OT    -0.834000       15.9994           0
+    1339 WT1  878  TIP3 H1   HT     0.417000        1.0080           0
+    1340 WT1  878  TIP3 H2   HT     0.417000        1.0080           0
+    1341 WT1  880  TIP3 OH2  OT    -0.834000       15.9994           0
+    1342 WT1  880  TIP3 H1   HT     0.417000        1.0080           0
+    1343 WT1  880  TIP3 H2   HT     0.417000        1.0080           0
+    1344 WT1  883  TIP3 OH2  OT    -0.834000       15.9994           0
+    1345 WT1  883  TIP3 H1   HT     0.417000        1.0080           0
+    1346 WT1  883  TIP3 H2   HT     0.417000        1.0080           0
+    1347 WT1  885  TIP3 OH2  OT    -0.834000       15.9994           0
+    1348 WT1  885  TIP3 H1   HT     0.417000        1.0080           0
+    1349 WT1  885  TIP3 H2   HT     0.417000        1.0080           0
+    1350 WT1  887  TIP3 OH2  OT    -0.834000       15.9994           0
+    1351 WT1  887  TIP3 H1   HT     0.417000        1.0080           0
+    1352 WT1  887  TIP3 H2   HT     0.417000        1.0080           0
+    1353 WT1  889  TIP3 OH2  OT    -0.834000       15.9994           0
+    1354 WT1  889  TIP3 H1   HT     0.417000        1.0080           0
+    1355 WT1  889  TIP3 H2   HT     0.417000        1.0080           0
+    1356 WT1  891  TIP3 OH2  OT    -0.834000       15.9994           0
+    1357 WT1  891  TIP3 H1   HT     0.417000        1.0080           0
+    1358 WT1  891  TIP3 H2   HT     0.417000        1.0080           0
+    1359 WT1  894  TIP3 OH2  OT    -0.834000       15.9994           0
+    1360 WT1  894  TIP3 H1   HT     0.417000        1.0080           0
+    1361 WT1  894  TIP3 H2   HT     0.417000        1.0080           0
+    1362 WT1  895  TIP3 OH2  OT    -0.834000       15.9994           0
+    1363 WT1  895  TIP3 H1   HT     0.417000        1.0080           0
+    1364 WT1  895  TIP3 H2   HT     0.417000        1.0080           0
+    1365 WT1  897  TIP3 OH2  OT    -0.834000       15.9994           0
+    1366 WT1  897  TIP3 H1   HT     0.417000        1.0080           0
+    1367 WT1  897  TIP3 H2   HT     0.417000        1.0080           0
+    1368 WT1  899  TIP3 OH2  OT    -0.834000       15.9994           0
+    1369 WT1  899  TIP3 H1   HT     0.417000        1.0080           0
+    1370 WT1  899  TIP3 H2   HT     0.417000        1.0080           0
+    1371 WT1  902  TIP3 OH2  OT    -0.834000       15.9994           0
+    1372 WT1  902  TIP3 H1   HT     0.417000        1.0080           0
+    1373 WT1  902  TIP3 H2   HT     0.417000        1.0080           0
+    1374 WT1  905  TIP3 OH2  OT    -0.834000       15.9994           0
+    1375 WT1  905  TIP3 H1   HT     0.417000        1.0080           0
+    1376 WT1  905  TIP3 H2   HT     0.417000        1.0080           0
+    1377 WT1  906  TIP3 OH2  OT    -0.834000       15.9994           0
+    1378 WT1  906  TIP3 H1   HT     0.417000        1.0080           0
+    1379 WT1  906  TIP3 H2   HT     0.417000        1.0080           0
+    1380 WT1  907  TIP3 OH2  OT    -0.834000       15.9994           0
+    1381 WT1  907  TIP3 H1   HT     0.417000        1.0080           0
+    1382 WT1  907  TIP3 H2   HT     0.417000        1.0080           0
+    1383 WT1  908  TIP3 OH2  OT    -0.834000       15.9994           0
+    1384 WT1  908  TIP3 H1   HT     0.417000        1.0080           0
+    1385 WT1  908  TIP3 H2   HT     0.417000        1.0080           0
+    1386 WT1  910  TIP3 OH2  OT    -0.834000       15.9994           0
+    1387 WT1  910  TIP3 H1   HT     0.417000        1.0080           0
+    1388 WT1  910  TIP3 H2   HT     0.417000        1.0080           0
+    1389 WT1  911  TIP3 OH2  OT    -0.834000       15.9994           0
+    1390 WT1  911  TIP3 H1   HT     0.417000        1.0080           0
+    1391 WT1  911  TIP3 H2   HT     0.417000        1.0080           0
+    1392 WT1  912  TIP3 OH2  OT    -0.834000       15.9994           0
+    1393 WT1  912  TIP3 H1   HT     0.417000        1.0080           0
+    1394 WT1  912  TIP3 H2   HT     0.417000        1.0080           0
+    1395 WT1  913  TIP3 OH2  OT    -0.834000       15.9994           0
+    1396 WT1  913  TIP3 H1   HT     0.417000        1.0080           0
+    1397 WT1  913  TIP3 H2   HT     0.417000        1.0080           0
+    1398 WT1  915  TIP3 OH2  OT    -0.834000       15.9994           0
+    1399 WT1  915  TIP3 H1   HT     0.417000        1.0080           0
+    1400 WT1  915  TIP3 H2   HT     0.417000        1.0080           0
+    1401 WT1  916  TIP3 OH2  OT    -0.834000       15.9994           0
+    1402 WT1  916  TIP3 H1   HT     0.417000        1.0080           0
+    1403 WT1  916  TIP3 H2   HT     0.417000        1.0080           0
+    1404 WT1  924  TIP3 OH2  OT    -0.834000       15.9994           0
+    1405 WT1  924  TIP3 H1   HT     0.417000        1.0080           0
+    1406 WT1  924  TIP3 H2   HT     0.417000        1.0080           0
+    1407 WT1  926  TIP3 OH2  OT    -0.834000       15.9994           0
+    1408 WT1  926  TIP3 H1   HT     0.417000        1.0080           0
+    1409 WT1  926  TIP3 H2   HT     0.417000        1.0080           0
+    1410 WT1  927  TIP3 OH2  OT    -0.834000       15.9994           0
+    1411 WT1  927  TIP3 H1   HT     0.417000        1.0080           0
+    1412 WT1  927  TIP3 H2   HT     0.417000        1.0080           0
+    1413 WT1  928  TIP3 OH2  OT    -0.834000       15.9994           0
+    1414 WT1  928  TIP3 H1   HT     0.417000        1.0080           0
+    1415 WT1  928  TIP3 H2   HT     0.417000        1.0080           0
+    1416 WT1  929  TIP3 OH2  OT    -0.834000       15.9994           0
+    1417 WT1  929  TIP3 H1   HT     0.417000        1.0080           0
+    1418 WT1  929  TIP3 H2   HT     0.417000        1.0080           0
+    1419 WT1  930  TIP3 OH2  OT    -0.834000       15.9994           0
+    1420 WT1  930  TIP3 H1   HT     0.417000        1.0080           0
+    1421 WT1  930  TIP3 H2   HT     0.417000        1.0080           0
+    1422 WT1  931  TIP3 OH2  OT    -0.834000       15.9994           0
+    1423 WT1  931  TIP3 H1   HT     0.417000        1.0080           0
+    1424 WT1  931  TIP3 H2   HT     0.417000        1.0080           0
+    1425 WT1  932  TIP3 OH2  OT    -0.834000       15.9994           0
+    1426 WT1  932  TIP3 H1   HT     0.417000        1.0080           0
+    1427 WT1  932  TIP3 H2   HT     0.417000        1.0080           0
+    1428 WT1  933  TIP3 OH2  OT    -0.834000       15.9994           0
+    1429 WT1  933  TIP3 H1   HT     0.417000        1.0080           0
+    1430 WT1  933  TIP3 H2   HT     0.417000        1.0080           0
+    1431 WT1  934  TIP3 OH2  OT    -0.834000       15.9994           0
+    1432 WT1  934  TIP3 H1   HT     0.417000        1.0080           0
+    1433 WT1  934  TIP3 H2   HT     0.417000        1.0080           0
+    1434 WT1  935  TIP3 OH2  OT    -0.834000       15.9994           0
+    1435 WT1  935  TIP3 H1   HT     0.417000        1.0080           0
+    1436 WT1  935  TIP3 H2   HT     0.417000        1.0080           0
+    1437 WT1  936  TIP3 OH2  OT    -0.834000       15.9994           0
+    1438 WT1  936  TIP3 H1   HT     0.417000        1.0080           0
+    1439 WT1  936  TIP3 H2   HT     0.417000        1.0080           0
+    1440 WT1  940  TIP3 OH2  OT    -0.834000       15.9994           0
+    1441 WT1  940  TIP3 H1   HT     0.417000        1.0080           0
+    1442 WT1  940  TIP3 H2   HT     0.417000        1.0080           0
+    1443 WT1  941  TIP3 OH2  OT    -0.834000       15.9994           0
+    1444 WT1  941  TIP3 H1   HT     0.417000        1.0080           0
+    1445 WT1  941  TIP3 H2   HT     0.417000        1.0080           0
+    1446 WT1  942  TIP3 OH2  OT    -0.834000       15.9994           0
+    1447 WT1  942  TIP3 H1   HT     0.417000        1.0080           0
+    1448 WT1  942  TIP3 H2   HT     0.417000        1.0080           0
+    1449 WT1  947  TIP3 OH2  OT    -0.834000       15.9994           0
+    1450 WT1  947  TIP3 H1   HT     0.417000        1.0080           0
+    1451 WT1  947  TIP3 H2   HT     0.417000        1.0080           0
+    1452 WT1  948  TIP3 OH2  OT    -0.834000       15.9994           0
+    1453 WT1  948  TIP3 H1   HT     0.417000        1.0080           0
+    1454 WT1  948  TIP3 H2   HT     0.417000        1.0080           0
+    1455 WT1  949  TIP3 OH2  OT    -0.834000       15.9994           0
+    1456 WT1  949  TIP3 H1   HT     0.417000        1.0080           0
+    1457 WT1  949  TIP3 H2   HT     0.417000        1.0080           0
+    1458 WT1  950  TIP3 OH2  OT    -0.834000       15.9994           0
+    1459 WT1  950  TIP3 H1   HT     0.417000        1.0080           0
+    1460 WT1  950  TIP3 H2   HT     0.417000        1.0080           0
+    1461 WT1  951  TIP3 OH2  OT    -0.834000       15.9994           0
+    1462 WT1  951  TIP3 H1   HT     0.417000        1.0080           0
+    1463 WT1  951  TIP3 H2   HT     0.417000        1.0080           0
+    1464 WT1  952  TIP3 OH2  OT    -0.834000       15.9994           0
+    1465 WT1  952  TIP3 H1   HT     0.417000        1.0080           0
+    1466 WT1  952  TIP3 H2   HT     0.417000        1.0080           0
+    1467 WT1  953  TIP3 OH2  OT    -0.834000       15.9994           0
+    1468 WT1  953  TIP3 H1   HT     0.417000        1.0080           0
+    1469 WT1  953  TIP3 H2   HT     0.417000        1.0080           0
+    1470 WT1  954  TIP3 OH2  OT    -0.834000       15.9994           0
+    1471 WT1  954  TIP3 H1   HT     0.417000        1.0080           0
+    1472 WT1  954  TIP3 H2   HT     0.417000        1.0080           0
+    1473 WT1  955  TIP3 OH2  OT    -0.834000       15.9994           0
+    1474 WT1  955  TIP3 H1   HT     0.417000        1.0080           0
+    1475 WT1  955  TIP3 H2   HT     0.417000        1.0080           0
+    1476 WT1  961  TIP3 OH2  OT    -0.834000       15.9994           0
+    1477 WT1  961  TIP3 H1   HT     0.417000        1.0080           0
+    1478 WT1  961  TIP3 H2   HT     0.417000        1.0080           0
+    1479 WT1  962  TIP3 OH2  OT    -0.834000       15.9994           0
+    1480 WT1  962  TIP3 H1   HT     0.417000        1.0080           0
+    1481 WT1  962  TIP3 H2   HT     0.417000        1.0080           0
+    1482 WT1  964  TIP3 OH2  OT    -0.834000       15.9994           0
+    1483 WT1  964  TIP3 H1   HT     0.417000        1.0080           0
+    1484 WT1  964  TIP3 H2   HT     0.417000        1.0080           0
+    1485 WT1  969  TIP3 OH2  OT    -0.834000       15.9994           0
+    1486 WT1  969  TIP3 H1   HT     0.417000        1.0080           0
+    1487 WT1  969  TIP3 H2   HT     0.417000        1.0080           0
+    1488 WT1  970  TIP3 OH2  OT    -0.834000       15.9994           0
+    1489 WT1  970  TIP3 H1   HT     0.417000        1.0080           0
+    1490 WT1  970  TIP3 H2   HT     0.417000        1.0080           0
+    1491 WT1  972  TIP3 OH2  OT    -0.834000       15.9994           0
+    1492 WT1  972  TIP3 H1   HT     0.417000        1.0080           0
+    1493 WT1  972  TIP3 H2   HT     0.417000        1.0080           0
+    1494 WT1  974  TIP3 OH2  OT    -0.834000       15.9994           0
+    1495 WT1  974  TIP3 H1   HT     0.417000        1.0080           0
+    1496 WT1  974  TIP3 H2   HT     0.417000        1.0080           0
+    1497 WT1  975  TIP3 OH2  OT    -0.834000       15.9994           0
+    1498 WT1  975  TIP3 H1   HT     0.417000        1.0080           0
+    1499 WT1  975  TIP3 H2   HT     0.417000        1.0080           0
+    1500 WT1  977  TIP3 OH2  OT    -0.834000       15.9994           0
+    1501 WT1  977  TIP3 H1   HT     0.417000        1.0080           0
+    1502 WT1  977  TIP3 H2   HT     0.417000        1.0080           0
+    1503 WT1  978  TIP3 OH2  OT    -0.834000       15.9994           0
+    1504 WT1  978  TIP3 H1   HT     0.417000        1.0080           0
+    1505 WT1  978  TIP3 H2   HT     0.417000        1.0080           0
+    1506 WT1  985  TIP3 OH2  OT    -0.834000       15.9994           0
+    1507 WT1  985  TIP3 H1   HT     0.417000        1.0080           0
+    1508 WT1  985  TIP3 H2   HT     0.417000        1.0080           0
+    1509 WT1  988  TIP3 OH2  OT    -0.834000       15.9994           0
+    1510 WT1  988  TIP3 H1   HT     0.417000        1.0080           0
+    1511 WT1  988  TIP3 H2   HT     0.417000        1.0080           0
+    1512 WT1  989  TIP3 OH2  OT    -0.834000       15.9994           0
+    1513 WT1  989  TIP3 H1   HT     0.417000        1.0080           0
+    1514 WT1  989  TIP3 H2   HT     0.417000        1.0080           0
+    1515 WT1  990  TIP3 OH2  OT    -0.834000       15.9994           0
+    1516 WT1  990  TIP3 H1   HT     0.417000        1.0080           0
+    1517 WT1  990  TIP3 H2   HT     0.417000        1.0080           0
+    1518 WT1  991  TIP3 OH2  OT    -0.834000       15.9994           0
+    1519 WT1  991  TIP3 H1   HT     0.417000        1.0080           0
+    1520 WT1  991  TIP3 H2   HT     0.417000        1.0080           0
+    1521 WT1  992  TIP3 OH2  OT    -0.834000       15.9994           0
+    1522 WT1  992  TIP3 H1   HT     0.417000        1.0080           0
+    1523 WT1  992  TIP3 H2   HT     0.417000        1.0080           0
+    1524 WT1  994  TIP3 OH2  OT    -0.834000       15.9994           0
+    1525 WT1  994  TIP3 H1   HT     0.417000        1.0080           0
+    1526 WT1  994  TIP3 H2   HT     0.417000        1.0080           0
+    1527 WT1  995  TIP3 OH2  OT    -0.834000       15.9994           0
+    1528 WT1  995  TIP3 H1   HT     0.417000        1.0080           0
+    1529 WT1  995  TIP3 H2   HT     0.417000        1.0080           0
+    1530 WT1  996  TIP3 OH2  OT    -0.834000       15.9994           0
+    1531 WT1  996  TIP3 H1   HT     0.417000        1.0080           0
+    1532 WT1  996  TIP3 H2   HT     0.417000        1.0080           0
+    1533 WT1  1007 TIP3 OH2  OT    -0.834000       15.9994           0
+    1534 WT1  1007 TIP3 H1   HT     0.417000        1.0080           0
+    1535 WT1  1007 TIP3 H2   HT     0.417000        1.0080           0
+    1536 WT1  1011 TIP3 OH2  OT    -0.834000       15.9994           0
+    1537 WT1  1011 TIP3 H1   HT     0.417000        1.0080           0
+    1538 WT1  1011 TIP3 H2   HT     0.417000        1.0080           0
+    1539 WT1  1012 TIP3 OH2  OT    -0.834000       15.9994           0
+    1540 WT1  1012 TIP3 H1   HT     0.417000        1.0080           0
+    1541 WT1  1012 TIP3 H2   HT     0.417000        1.0080           0
+    1542 WT1  1013 TIP3 OH2  OT    -0.834000       15.9994           0
+    1543 WT1  1013 TIP3 H1   HT     0.417000        1.0080           0
+    1544 WT1  1013 TIP3 H2   HT     0.417000        1.0080           0
+    1545 WT1  1014 TIP3 OH2  OT    -0.834000       15.9994           0
+    1546 WT1  1014 TIP3 H1   HT     0.417000        1.0080           0
+    1547 WT1  1014 TIP3 H2   HT     0.417000        1.0080           0
+    1548 WT1  1017 TIP3 OH2  OT    -0.834000       15.9994           0
+    1549 WT1  1017 TIP3 H1   HT     0.417000        1.0080           0
+    1550 WT1  1017 TIP3 H2   HT     0.417000        1.0080           0
+    1551 WT1  1018 TIP3 OH2  OT    -0.834000       15.9994           0
+    1552 WT1  1018 TIP3 H1   HT     0.417000        1.0080           0
+    1553 WT1  1018 TIP3 H2   HT     0.417000        1.0080           0
+    1554 WT1  1020 TIP3 OH2  OT    -0.834000       15.9994           0
+    1555 WT1  1020 TIP3 H1   HT     0.417000        1.0080           0
+    1556 WT1  1020 TIP3 H2   HT     0.417000        1.0080           0
+    1557 WT1  1022 TIP3 OH2  OT    -0.834000       15.9994           0
+    1558 WT1  1022 TIP3 H1   HT     0.417000        1.0080           0
+    1559 WT1  1022 TIP3 H2   HT     0.417000        1.0080           0
+    1560 WT1  1027 TIP3 OH2  OT    -0.834000       15.9994           0
+    1561 WT1  1027 TIP3 H1   HT     0.417000        1.0080           0
+    1562 WT1  1027 TIP3 H2   HT     0.417000        1.0080           0
+    1563 WT1  1032 TIP3 OH2  OT    -0.834000       15.9994           0
+    1564 WT1  1032 TIP3 H1   HT     0.417000        1.0080           0
+    1565 WT1  1032 TIP3 H2   HT     0.417000        1.0080           0
+    1566 WT1  1033 TIP3 OH2  OT    -0.834000       15.9994           0
+    1567 WT1  1033 TIP3 H1   HT     0.417000        1.0080           0
+    1568 WT1  1033 TIP3 H2   HT     0.417000        1.0080           0
+    1569 WT1  1039 TIP3 OH2  OT    -0.834000       15.9994           0
+    1570 WT1  1039 TIP3 H1   HT     0.417000        1.0080           0
+    1571 WT1  1039 TIP3 H2   HT     0.417000        1.0080           0
+    1572 WT1  1040 TIP3 OH2  OT    -0.834000       15.9994           0
+    1573 WT1  1040 TIP3 H1   HT     0.417000        1.0080           0
+    1574 WT1  1040 TIP3 H2   HT     0.417000        1.0080           0
+    1575 WT1  1042 TIP3 OH2  OT    -0.834000       15.9994           0
+    1576 WT1  1042 TIP3 H1   HT     0.417000        1.0080           0
+    1577 WT1  1042 TIP3 H2   HT     0.417000        1.0080           0
+    1578 WT1  1043 TIP3 OH2  OT    -0.834000       15.9994           0
+    1579 WT1  1043 TIP3 H1   HT     0.417000        1.0080           0
+    1580 WT1  1043 TIP3 H2   HT     0.417000        1.0080           0
+    1581 WT1  1053 TIP3 OH2  OT    -0.834000       15.9994           0
+    1582 WT1  1053 TIP3 H1   HT     0.417000        1.0080           0
+    1583 WT1  1053 TIP3 H2   HT     0.417000        1.0080           0
+    1584 WT1  1055 TIP3 OH2  OT    -0.834000       15.9994           0
+    1585 WT1  1055 TIP3 H1   HT     0.417000        1.0080           0
+    1586 WT1  1055 TIP3 H2   HT     0.417000        1.0080           0
+    1587 WT1  1057 TIP3 OH2  OT    -0.834000       15.9994           0
+    1588 WT1  1057 TIP3 H1   HT     0.417000        1.0080           0
+    1589 WT1  1057 TIP3 H2   HT     0.417000        1.0080           0
+    1590 WT1  1058 TIP3 OH2  OT    -0.834000       15.9994           0
+    1591 WT1  1058 TIP3 H1   HT     0.417000        1.0080           0
+    1592 WT1  1058 TIP3 H2   HT     0.417000        1.0080           0
+    1593 WT1  1059 TIP3 OH2  OT    -0.834000       15.9994           0
+    1594 WT1  1059 TIP3 H1   HT     0.417000        1.0080           0
+    1595 WT1  1059 TIP3 H2   HT     0.417000        1.0080           0
+    1596 WT1  1060 TIP3 OH2  OT    -0.834000       15.9994           0
+    1597 WT1  1060 TIP3 H1   HT     0.417000        1.0080           0
+    1598 WT1  1060 TIP3 H2   HT     0.417000        1.0080           0
+    1599 WT1  1061 TIP3 OH2  OT    -0.834000       15.9994           0
+    1600 WT1  1061 TIP3 H1   HT     0.417000        1.0080           0
+    1601 WT1  1061 TIP3 H2   HT     0.417000        1.0080           0
+    1602 WT1  1062 TIP3 OH2  OT    -0.834000       15.9994           0
+    1603 WT1  1062 TIP3 H1   HT     0.417000        1.0080           0
+    1604 WT1  1062 TIP3 H2   HT     0.417000        1.0080           0
+    1605 WT1  1063 TIP3 OH2  OT    -0.834000       15.9994           0
+    1606 WT1  1063 TIP3 H1   HT     0.417000        1.0080           0
+    1607 WT1  1063 TIP3 H2   HT     0.417000        1.0080           0
+    1608 WT1  1065 TIP3 OH2  OT    -0.834000       15.9994           0
+    1609 WT1  1065 TIP3 H1   HT     0.417000        1.0080           0
+    1610 WT1  1065 TIP3 H2   HT     0.417000        1.0080           0
+    1611 WT1  1066 TIP3 OH2  OT    -0.834000       15.9994           0
+    1612 WT1  1066 TIP3 H1   HT     0.417000        1.0080           0
+    1613 WT1  1066 TIP3 H2   HT     0.417000        1.0080           0
+    1614 WT1  1072 TIP3 OH2  OT    -0.834000       15.9994           0
+    1615 WT1  1072 TIP3 H1   HT     0.417000        1.0080           0
+    1616 WT1  1072 TIP3 H2   HT     0.417000        1.0080           0
+    1617 WT1  1076 TIP3 OH2  OT    -0.834000       15.9994           0
+    1618 WT1  1076 TIP3 H1   HT     0.417000        1.0080           0
+    1619 WT1  1076 TIP3 H2   HT     0.417000        1.0080           0
+    1620 WT1  1077 TIP3 OH2  OT    -0.834000       15.9994           0
+    1621 WT1  1077 TIP3 H1   HT     0.417000        1.0080           0
+    1622 WT1  1077 TIP3 H2   HT     0.417000        1.0080           0
+    1623 WT1  1078 TIP3 OH2  OT    -0.834000       15.9994           0
+    1624 WT1  1078 TIP3 H1   HT     0.417000        1.0080           0
+    1625 WT1  1078 TIP3 H2   HT     0.417000        1.0080           0
+    1626 WT1  1080 TIP3 OH2  OT    -0.834000       15.9994           0
+    1627 WT1  1080 TIP3 H1   HT     0.417000        1.0080           0
+    1628 WT1  1080 TIP3 H2   HT     0.417000        1.0080           0
+    1629 WT1  1081 TIP3 OH2  OT    -0.834000       15.9994           0
+    1630 WT1  1081 TIP3 H1   HT     0.417000        1.0080           0
+    1631 WT1  1081 TIP3 H2   HT     0.417000        1.0080           0
+    1632 WT1  1082 TIP3 OH2  OT    -0.834000       15.9994           0
+    1633 WT1  1082 TIP3 H1   HT     0.417000        1.0080           0
+    1634 WT1  1082 TIP3 H2   HT     0.417000        1.0080           0
+    1635 WT1  1083 TIP3 OH2  OT    -0.834000       15.9994           0
+    1636 WT1  1083 TIP3 H1   HT     0.417000        1.0080           0
+    1637 WT1  1083 TIP3 H2   HT     0.417000        1.0080           0
+    1638 WT1  1085 TIP3 OH2  OT    -0.834000       15.9994           0
+    1639 WT1  1085 TIP3 H1   HT     0.417000        1.0080           0
+    1640 WT1  1085 TIP3 H2   HT     0.417000        1.0080           0
+    1641 WT1  1087 TIP3 OH2  OT    -0.834000       15.9994           0
+    1642 WT1  1087 TIP3 H1   HT     0.417000        1.0080           0
+    1643 WT1  1087 TIP3 H2   HT     0.417000        1.0080           0
+    1644 WT1  1090 TIP3 OH2  OT    -0.834000       15.9994           0
+    1645 WT1  1090 TIP3 H1   HT     0.417000        1.0080           0
+    1646 WT1  1090 TIP3 H2   HT     0.417000        1.0080           0
+    1647 WT1  1096 TIP3 OH2  OT    -0.834000       15.9994           0
+    1648 WT1  1096 TIP3 H1   HT     0.417000        1.0080           0
+    1649 WT1  1096 TIP3 H2   HT     0.417000        1.0080           0
+    1650 WT1  1097 TIP3 OH2  OT    -0.834000       15.9994           0
+    1651 WT1  1097 TIP3 H1   HT     0.417000        1.0080           0
+    1652 WT1  1097 TIP3 H2   HT     0.417000        1.0080           0
+    1653 WT1  1098 TIP3 OH2  OT    -0.834000       15.9994           0
+    1654 WT1  1098 TIP3 H1   HT     0.417000        1.0080           0
+    1655 WT1  1098 TIP3 H2   HT     0.417000        1.0080           0
+    1656 WT1  1099 TIP3 OH2  OT    -0.834000       15.9994           0
+    1657 WT1  1099 TIP3 H1   HT     0.417000        1.0080           0
+    1658 WT1  1099 TIP3 H2   HT     0.417000        1.0080           0
+    1659 WT1  1100 TIP3 OH2  OT    -0.834000       15.9994           0
+    1660 WT1  1100 TIP3 H1   HT     0.417000        1.0080           0
+    1661 WT1  1100 TIP3 H2   HT     0.417000        1.0080           0
+    1662 WT1  1101 TIP3 OH2  OT    -0.834000       15.9994           0
+    1663 WT1  1101 TIP3 H1   HT     0.417000        1.0080           0
+    1664 WT1  1101 TIP3 H2   HT     0.417000        1.0080           0
+    1665 WT1  1102 TIP3 OH2  OT    -0.834000       15.9994           0
+    1666 WT1  1102 TIP3 H1   HT     0.417000        1.0080           0
+    1667 WT1  1102 TIP3 H2   HT     0.417000        1.0080           0
+    1668 WT1  1103 TIP3 OH2  OT    -0.834000       15.9994           0
+    1669 WT1  1103 TIP3 H1   HT     0.417000        1.0080           0
+    1670 WT1  1103 TIP3 H2   HT     0.417000        1.0080           0
+    1671 WT1  1104 TIP3 OH2  OT    -0.834000       15.9994           0
+    1672 WT1  1104 TIP3 H1   HT     0.417000        1.0080           0
+    1673 WT1  1104 TIP3 H2   HT     0.417000        1.0080           0
+    1674 WT1  1105 TIP3 OH2  OT    -0.834000       15.9994           0
+    1675 WT1  1105 TIP3 H1   HT     0.417000        1.0080           0
+    1676 WT1  1105 TIP3 H2   HT     0.417000        1.0080           0
+    1677 WT1  1107 TIP3 OH2  OT    -0.834000       15.9994           0
+    1678 WT1  1107 TIP3 H1   HT     0.417000        1.0080           0
+    1679 WT1  1107 TIP3 H2   HT     0.417000        1.0080           0
+    1680 WT1  1112 TIP3 OH2  OT    -0.834000       15.9994           0
+    1681 WT1  1112 TIP3 H1   HT     0.417000        1.0080           0
+    1682 WT1  1112 TIP3 H2   HT     0.417000        1.0080           0
+    1683 WT1  1113 TIP3 OH2  OT    -0.834000       15.9994           0
+    1684 WT1  1113 TIP3 H1   HT     0.417000        1.0080           0
+    1685 WT1  1113 TIP3 H2   HT     0.417000        1.0080           0
+    1686 WT1  1115 TIP3 OH2  OT    -0.834000       15.9994           0
+    1687 WT1  1115 TIP3 H1   HT     0.417000        1.0080           0
+    1688 WT1  1115 TIP3 H2   HT     0.417000        1.0080           0
+    1689 WT1  1116 TIP3 OH2  OT    -0.834000       15.9994           0
+    1690 WT1  1116 TIP3 H1   HT     0.417000        1.0080           0
+    1691 WT1  1116 TIP3 H2   HT     0.417000        1.0080           0
+    1692 WT1  1117 TIP3 OH2  OT    -0.834000       15.9994           0
+    1693 WT1  1117 TIP3 H1   HT     0.417000        1.0080           0
+    1694 WT1  1117 TIP3 H2   HT     0.417000        1.0080           0
+    1695 WT1  1118 TIP3 OH2  OT    -0.834000       15.9994           0
+    1696 WT1  1118 TIP3 H1   HT     0.417000        1.0080           0
+    1697 WT1  1118 TIP3 H2   HT     0.417000        1.0080           0
+    1698 WT1  1120 TIP3 OH2  OT    -0.834000       15.9994           0
+    1699 WT1  1120 TIP3 H1   HT     0.417000        1.0080           0
+    1700 WT1  1120 TIP3 H2   HT     0.417000        1.0080           0
+    1701 WT1  1121 TIP3 OH2  OT    -0.834000       15.9994           0
+    1702 WT1  1121 TIP3 H1   HT     0.417000        1.0080           0
+    1703 WT1  1121 TIP3 H2   HT     0.417000        1.0080           0
+    1704 WT1  1123 TIP3 OH2  OT    -0.834000       15.9994           0
+    1705 WT1  1123 TIP3 H1   HT     0.417000        1.0080           0
+    1706 WT1  1123 TIP3 H2   HT     0.417000        1.0080           0
+    1707 WT1  1125 TIP3 OH2  OT    -0.834000       15.9994           0
+    1708 WT1  1125 TIP3 H1   HT     0.417000        1.0080           0
+    1709 WT1  1125 TIP3 H2   HT     0.417000        1.0080           0
+    1710 WT1  1128 TIP3 OH2  OT    -0.834000       15.9994           0
+    1711 WT1  1128 TIP3 H1   HT     0.417000        1.0080           0
+    1712 WT1  1128 TIP3 H2   HT     0.417000        1.0080           0
+    1713 WT1  1134 TIP3 OH2  OT    -0.834000       15.9994           0
+    1714 WT1  1134 TIP3 H1   HT     0.417000        1.0080           0
+    1715 WT1  1134 TIP3 H2   HT     0.417000        1.0080           0
+    1716 WT1  1135 TIP3 OH2  OT    -0.834000       15.9994           0
+    1717 WT1  1135 TIP3 H1   HT     0.417000        1.0080           0
+    1718 WT1  1135 TIP3 H2   HT     0.417000        1.0080           0
+    1719 WT1  1137 TIP3 OH2  OT    -0.834000       15.9994           0
+    1720 WT1  1137 TIP3 H1   HT     0.417000        1.0080           0
+    1721 WT1  1137 TIP3 H2   HT     0.417000        1.0080           0
+    1722 WT1  1139 TIP3 OH2  OT    -0.834000       15.9994           0
+    1723 WT1  1139 TIP3 H1   HT     0.417000        1.0080           0
+    1724 WT1  1139 TIP3 H2   HT     0.417000        1.0080           0
+    1725 WT1  1140 TIP3 OH2  OT    -0.834000       15.9994           0
+    1726 WT1  1140 TIP3 H1   HT     0.417000        1.0080           0
+    1727 WT1  1140 TIP3 H2   HT     0.417000        1.0080           0
+    1728 WT1  1143 TIP3 OH2  OT    -0.834000       15.9994           0
+    1729 WT1  1143 TIP3 H1   HT     0.417000        1.0080           0
+    1730 WT1  1143 TIP3 H2   HT     0.417000        1.0080           0
+    1731 WT1  1144 TIP3 OH2  OT    -0.834000       15.9994           0
+    1732 WT1  1144 TIP3 H1   HT     0.417000        1.0080           0
+    1733 WT1  1144 TIP3 H2   HT     0.417000        1.0080           0
+    1734 WT1  1145 TIP3 OH2  OT    -0.834000       15.9994           0
+    1735 WT1  1145 TIP3 H1   HT     0.417000        1.0080           0
+    1736 WT1  1145 TIP3 H2   HT     0.417000        1.0080           0
+    1737 WT1  1147 TIP3 OH2  OT    -0.834000       15.9994           0
+    1738 WT1  1147 TIP3 H1   HT     0.417000        1.0080           0
+    1739 WT1  1147 TIP3 H2   HT     0.417000        1.0080           0
+    1740 WT1  1148 TIP3 OH2  OT    -0.834000       15.9994           0
+    1741 WT1  1148 TIP3 H1   HT     0.417000        1.0080           0
+    1742 WT1  1148 TIP3 H2   HT     0.417000        1.0080           0
+    1743 WT1  1150 TIP3 OH2  OT    -0.834000       15.9994           0
+    1744 WT1  1150 TIP3 H1   HT     0.417000        1.0080           0
+    1745 WT1  1150 TIP3 H2   HT     0.417000        1.0080           0
+    1746 WT1  1155 TIP3 OH2  OT    -0.834000       15.9994           0
+    1747 WT1  1155 TIP3 H1   HT     0.417000        1.0080           0
+    1748 WT1  1155 TIP3 H2   HT     0.417000        1.0080           0
+    1749 WT1  1157 TIP3 OH2  OT    -0.834000       15.9994           0
+    1750 WT1  1157 TIP3 H1   HT     0.417000        1.0080           0
+    1751 WT1  1157 TIP3 H2   HT     0.417000        1.0080           0
+    1752 WT1  1158 TIP3 OH2  OT    -0.834000       15.9994           0
+    1753 WT1  1158 TIP3 H1   HT     0.417000        1.0080           0
+    1754 WT1  1158 TIP3 H2   HT     0.417000        1.0080           0
+    1755 WT1  1160 TIP3 OH2  OT    -0.834000       15.9994           0
+    1756 WT1  1160 TIP3 H1   HT     0.417000        1.0080           0
+    1757 WT1  1160 TIP3 H2   HT     0.417000        1.0080           0
+    1758 WT1  1161 TIP3 OH2  OT    -0.834000       15.9994           0
+    1759 WT1  1161 TIP3 H1   HT     0.417000        1.0080           0
+    1760 WT1  1161 TIP3 H2   HT     0.417000        1.0080           0
+    1761 WT1  1162 TIP3 OH2  OT    -0.834000       15.9994           0
+    1762 WT1  1162 TIP3 H1   HT     0.417000        1.0080           0
+    1763 WT1  1162 TIP3 H2   HT     0.417000        1.0080           0
+    1764 WT1  1163 TIP3 OH2  OT    -0.834000       15.9994           0
+    1765 WT1  1163 TIP3 H1   HT     0.417000        1.0080           0
+    1766 WT1  1163 TIP3 H2   HT     0.417000        1.0080           0
+    1767 WT1  1164 TIP3 OH2  OT    -0.834000       15.9994           0
+    1768 WT1  1164 TIP3 H1   HT     0.417000        1.0080           0
+    1769 WT1  1164 TIP3 H2   HT     0.417000        1.0080           0
+    1770 WT1  1166 TIP3 OH2  OT    -0.834000       15.9994           0
+    1771 WT1  1166 TIP3 H1   HT     0.417000        1.0080           0
+    1772 WT1  1166 TIP3 H2   HT     0.417000        1.0080           0
+    1773 WT1  1167 TIP3 OH2  OT    -0.834000       15.9994           0
+    1774 WT1  1167 TIP3 H1   HT     0.417000        1.0080           0
+    1775 WT1  1167 TIP3 H2   HT     0.417000        1.0080           0
+    1776 WT1  1168 TIP3 OH2  OT    -0.834000       15.9994           0
+    1777 WT1  1168 TIP3 H1   HT     0.417000        1.0080           0
+    1778 WT1  1168 TIP3 H2   HT     0.417000        1.0080           0
+    1779 WT1  1177 TIP3 OH2  OT    -0.834000       15.9994           0
+    1780 WT1  1177 TIP3 H1   HT     0.417000        1.0080           0
+    1781 WT1  1177 TIP3 H2   HT     0.417000        1.0080           0
+    1782 WT1  1178 TIP3 OH2  OT    -0.834000       15.9994           0
+    1783 WT1  1178 TIP3 H1   HT     0.417000        1.0080           0
+    1784 WT1  1178 TIP3 H2   HT     0.417000        1.0080           0
+    1785 WT1  1179 TIP3 OH2  OT    -0.834000       15.9994           0
+    1786 WT1  1179 TIP3 H1   HT     0.417000        1.0080           0
+    1787 WT1  1179 TIP3 H2   HT     0.417000        1.0080           0
+    1788 WT1  1180 TIP3 OH2  OT    -0.834000       15.9994           0
+    1789 WT1  1180 TIP3 H1   HT     0.417000        1.0080           0
+    1790 WT1  1180 TIP3 H2   HT     0.417000        1.0080           0
+    1791 WT1  1181 TIP3 OH2  OT    -0.834000       15.9994           0
+    1792 WT1  1181 TIP3 H1   HT     0.417000        1.0080           0
+    1793 WT1  1181 TIP3 H2   HT     0.417000        1.0080           0
+    1794 WT1  1182 TIP3 OH2  OT    -0.834000       15.9994           0
+    1795 WT1  1182 TIP3 H1   HT     0.417000        1.0080           0
+    1796 WT1  1182 TIP3 H2   HT     0.417000        1.0080           0
+    1797 WT1  1183 TIP3 OH2  OT    -0.834000       15.9994           0
+    1798 WT1  1183 TIP3 H1   HT     0.417000        1.0080           0
+    1799 WT1  1183 TIP3 H2   HT     0.417000        1.0080           0
+    1800 WT1  1184 TIP3 OH2  OT    -0.834000       15.9994           0
+    1801 WT1  1184 TIP3 H1   HT     0.417000        1.0080           0
+    1802 WT1  1184 TIP3 H2   HT     0.417000        1.0080           0
+    1803 WT1  1186 TIP3 OH2  OT    -0.834000       15.9994           0
+    1804 WT1  1186 TIP3 H1   HT     0.417000        1.0080           0
+    1805 WT1  1186 TIP3 H2   HT     0.417000        1.0080           0
+    1806 WT1  1187 TIP3 OH2  OT    -0.834000       15.9994           0
+    1807 WT1  1187 TIP3 H1   HT     0.417000        1.0080           0
+    1808 WT1  1187 TIP3 H2   HT     0.417000        1.0080           0
+    1809 WT1  1188 TIP3 OH2  OT    -0.834000       15.9994           0
+    1810 WT1  1188 TIP3 H1   HT     0.417000        1.0080           0
+    1811 WT1  1188 TIP3 H2   HT     0.417000        1.0080           0
+    1812 WT1  1194 TIP3 OH2  OT    -0.834000       15.9994           0
+    1813 WT1  1194 TIP3 H1   HT     0.417000        1.0080           0
+    1814 WT1  1194 TIP3 H2   HT     0.417000        1.0080           0
+    1815 WT1  1197 TIP3 OH2  OT    -0.834000       15.9994           0
+    1816 WT1  1197 TIP3 H1   HT     0.417000        1.0080           0
+    1817 WT1  1197 TIP3 H2   HT     0.417000        1.0080           0
+    1818 WT1  1200 TIP3 OH2  OT    -0.834000       15.9994           0
+    1819 WT1  1200 TIP3 H1   HT     0.417000        1.0080           0
+    1820 WT1  1200 TIP3 H2   HT     0.417000        1.0080           0
+    1821 WT1  1201 TIP3 OH2  OT    -0.834000       15.9994           0
+    1822 WT1  1201 TIP3 H1   HT     0.417000        1.0080           0
+    1823 WT1  1201 TIP3 H2   HT     0.417000        1.0080           0
+    1824 WT1  1204 TIP3 OH2  OT    -0.834000       15.9994           0
+    1825 WT1  1204 TIP3 H1   HT     0.417000        1.0080           0
+    1826 WT1  1204 TIP3 H2   HT     0.417000        1.0080           0
+    1827 WT1  1206 TIP3 OH2  OT    -0.834000       15.9994           0
+    1828 WT1  1206 TIP3 H1   HT     0.417000        1.0080           0
+    1829 WT1  1206 TIP3 H2   HT     0.417000        1.0080           0
+    1830 WT1  1207 TIP3 OH2  OT    -0.834000       15.9994           0
+    1831 WT1  1207 TIP3 H1   HT     0.417000        1.0080           0
+    1832 WT1  1207 TIP3 H2   HT     0.417000        1.0080           0
+    1833 WT1  1211 TIP3 OH2  OT    -0.834000       15.9994           0
+    1834 WT1  1211 TIP3 H1   HT     0.417000        1.0080           0
+    1835 WT1  1211 TIP3 H2   HT     0.417000        1.0080           0
+    1836 WT1  1212 TIP3 OH2  OT    -0.834000       15.9994           0
+    1837 WT1  1212 TIP3 H1   HT     0.417000        1.0080           0
+    1838 WT1  1212 TIP3 H2   HT     0.417000        1.0080           0
+    1839 WT1  1214 TIP3 OH2  OT    -0.834000       15.9994           0
+    1840 WT1  1214 TIP3 H1   HT     0.417000        1.0080           0
+    1841 WT1  1214 TIP3 H2   HT     0.417000        1.0080           0
+    1842 WT1  1215 TIP3 OH2  OT    -0.834000       15.9994           0
+    1843 WT1  1215 TIP3 H1   HT     0.417000        1.0080           0
+    1844 WT1  1215 TIP3 H2   HT     0.417000        1.0080           0
+    1845 WT1  1217 TIP3 OH2  OT    -0.834000       15.9994           0
+    1846 WT1  1217 TIP3 H1   HT     0.417000        1.0080           0
+    1847 WT1  1217 TIP3 H2   HT     0.417000        1.0080           0
+    1848 WT1  1219 TIP3 OH2  OT    -0.834000       15.9994           0
+    1849 WT1  1219 TIP3 H1   HT     0.417000        1.0080           0
+    1850 WT1  1219 TIP3 H2   HT     0.417000        1.0080           0
+    1851 WT1  1220 TIP3 OH2  OT    -0.834000       15.9994           0
+    1852 WT1  1220 TIP3 H1   HT     0.417000        1.0080           0
+    1853 WT1  1220 TIP3 H2   HT     0.417000        1.0080           0
+    1854 WT1  1222 TIP3 OH2  OT    -0.834000       15.9994           0
+    1855 WT1  1222 TIP3 H1   HT     0.417000        1.0080           0
+    1856 WT1  1222 TIP3 H2   HT     0.417000        1.0080           0
+    1857 WT1  1223 TIP3 OH2  OT    -0.834000       15.9994           0
+    1858 WT1  1223 TIP3 H1   HT     0.417000        1.0080           0
+    1859 WT1  1223 TIP3 H2   HT     0.417000        1.0080           0
+    1860 WT1  1224 TIP3 OH2  OT    -0.834000       15.9994           0
+    1861 WT1  1224 TIP3 H1   HT     0.417000        1.0080           0
+    1862 WT1  1224 TIP3 H2   HT     0.417000        1.0080           0
+    1863 WT1  1225 TIP3 OH2  OT    -0.834000       15.9994           0
+    1864 WT1  1225 TIP3 H1   HT     0.417000        1.0080           0
+    1865 WT1  1225 TIP3 H2   HT     0.417000        1.0080           0
+    1866 WT1  1226 TIP3 OH2  OT    -0.834000       15.9994           0
+    1867 WT1  1226 TIP3 H1   HT     0.417000        1.0080           0
+    1868 WT1  1226 TIP3 H2   HT     0.417000        1.0080           0
+    1869 WT1  1229 TIP3 OH2  OT    -0.834000       15.9994           0
+    1870 WT1  1229 TIP3 H1   HT     0.417000        1.0080           0
+    1871 WT1  1229 TIP3 H2   HT     0.417000        1.0080           0
+    1872 WT1  1230 TIP3 OH2  OT    -0.834000       15.9994           0
+    1873 WT1  1230 TIP3 H1   HT     0.417000        1.0080           0
+    1874 WT1  1230 TIP3 H2   HT     0.417000        1.0080           0
+    1875 WT1  1234 TIP3 OH2  OT    -0.834000       15.9994           0
+    1876 WT1  1234 TIP3 H1   HT     0.417000        1.0080           0
+    1877 WT1  1234 TIP3 H2   HT     0.417000        1.0080           0
+    1878 WT1  1240 TIP3 OH2  OT    -0.834000       15.9994           0
+    1879 WT1  1240 TIP3 H1   HT     0.417000        1.0080           0
+    1880 WT1  1240 TIP3 H2   HT     0.417000        1.0080           0
+    1881 WT1  1242 TIP3 OH2  OT    -0.834000       15.9994           0
+    1882 WT1  1242 TIP3 H1   HT     0.417000        1.0080           0
+    1883 WT1  1242 TIP3 H2   HT     0.417000        1.0080           0
+    1884 WT1  1244 TIP3 OH2  OT    -0.834000       15.9994           0
+    1885 WT1  1244 TIP3 H1   HT     0.417000        1.0080           0
+    1886 WT1  1244 TIP3 H2   HT     0.417000        1.0080           0
+    1887 WT1  1247 TIP3 OH2  OT    -0.834000       15.9994           0
+    1888 WT1  1247 TIP3 H1   HT     0.417000        1.0080           0
+    1889 WT1  1247 TIP3 H2   HT     0.417000        1.0080           0
+    1890 WT1  1248 TIP3 OH2  OT    -0.834000       15.9994           0
+    1891 WT1  1248 TIP3 H1   HT     0.417000        1.0080           0
+    1892 WT1  1248 TIP3 H2   HT     0.417000        1.0080           0
+    1893 WT1  1249 TIP3 OH2  OT    -0.834000       15.9994           0
+    1894 WT1  1249 TIP3 H1   HT     0.417000        1.0080           0
+    1895 WT1  1249 TIP3 H2   HT     0.417000        1.0080           0
+    1896 WT1  1251 TIP3 OH2  OT    -0.834000       15.9994           0
+    1897 WT1  1251 TIP3 H1   HT     0.417000        1.0080           0
+    1898 WT1  1251 TIP3 H2   HT     0.417000        1.0080           0
+    1899 WT1  1256 TIP3 OH2  OT    -0.834000       15.9994           0
+    1900 WT1  1256 TIP3 H1   HT     0.417000        1.0080           0
+    1901 WT1  1256 TIP3 H2   HT     0.417000        1.0080           0
+    1902 WT1  1258 TIP3 OH2  OT    -0.834000       15.9994           0
+    1903 WT1  1258 TIP3 H1   HT     0.417000        1.0080           0
+    1904 WT1  1258 TIP3 H2   HT     0.417000        1.0080           0
+    1905 WT1  1263 TIP3 OH2  OT    -0.834000       15.9994           0
+    1906 WT1  1263 TIP3 H1   HT     0.417000        1.0080           0
+    1907 WT1  1263 TIP3 H2   HT     0.417000        1.0080           0
+    1908 WT1  1265 TIP3 OH2  OT    -0.834000       15.9994           0
+    1909 WT1  1265 TIP3 H1   HT     0.417000        1.0080           0
+    1910 WT1  1265 TIP3 H2   HT     0.417000        1.0080           0
+    1911 WT1  1266 TIP3 OH2  OT    -0.834000       15.9994           0
+    1912 WT1  1266 TIP3 H1   HT     0.417000        1.0080           0
+    1913 WT1  1266 TIP3 H2   HT     0.417000        1.0080           0
+    1914 WT1  1267 TIP3 OH2  OT    -0.834000       15.9994           0
+    1915 WT1  1267 TIP3 H1   HT     0.417000        1.0080           0
+    1916 WT1  1267 TIP3 H2   HT     0.417000        1.0080           0
+    1917 WT1  1269 TIP3 OH2  OT    -0.834000       15.9994           0
+    1918 WT1  1269 TIP3 H1   HT     0.417000        1.0080           0
+    1919 WT1  1269 TIP3 H2   HT     0.417000        1.0080           0
+    1920 WT1  1270 TIP3 OH2  OT    -0.834000       15.9994           0
+    1921 WT1  1270 TIP3 H1   HT     0.417000        1.0080           0
+    1922 WT1  1270 TIP3 H2   HT     0.417000        1.0080           0
+    1923 WT1  1272 TIP3 OH2  OT    -0.834000       15.9994           0
+    1924 WT1  1272 TIP3 H1   HT     0.417000        1.0080           0
+    1925 WT1  1272 TIP3 H2   HT     0.417000        1.0080           0
+    1926 WT1  1274 TIP3 OH2  OT    -0.834000       15.9994           0
+    1927 WT1  1274 TIP3 H1   HT     0.417000        1.0080           0
+    1928 WT1  1274 TIP3 H2   HT     0.417000        1.0080           0
+    1929 WT1  1278 TIP3 OH2  OT    -0.834000       15.9994           0
+    1930 WT1  1278 TIP3 H1   HT     0.417000        1.0080           0
+    1931 WT1  1278 TIP3 H2   HT     0.417000        1.0080           0
+    1932 WT1  1281 TIP3 OH2  OT    -0.834000       15.9994           0
+    1933 WT1  1281 TIP3 H1   HT     0.417000        1.0080           0
+    1934 WT1  1281 TIP3 H2   HT     0.417000        1.0080           0
+    1935 WT1  1284 TIP3 OH2  OT    -0.834000       15.9994           0
+    1936 WT1  1284 TIP3 H1   HT     0.417000        1.0080           0
+    1937 WT1  1284 TIP3 H2   HT     0.417000        1.0080           0
+    1938 WT1  1285 TIP3 OH2  OT    -0.834000       15.9994           0
+    1939 WT1  1285 TIP3 H1   HT     0.417000        1.0080           0
+    1940 WT1  1285 TIP3 H2   HT     0.417000        1.0080           0
+    1941 WT1  1287 TIP3 OH2  OT    -0.834000       15.9994           0
+    1942 WT1  1287 TIP3 H1   HT     0.417000        1.0080           0
+    1943 WT1  1287 TIP3 H2   HT     0.417000        1.0080           0
+    1944 WT1  1289 TIP3 OH2  OT    -0.834000       15.9994           0
+    1945 WT1  1289 TIP3 H1   HT     0.417000        1.0080           0
+    1946 WT1  1289 TIP3 H2   HT     0.417000        1.0080           0
+    1947 WT1  1290 TIP3 OH2  OT    -0.834000       15.9994           0
+    1948 WT1  1290 TIP3 H1   HT     0.417000        1.0080           0
+    1949 WT1  1290 TIP3 H2   HT     0.417000        1.0080           0
+    1950 WT1  1291 TIP3 OH2  OT    -0.834000       15.9994           0
+    1951 WT1  1291 TIP3 H1   HT     0.417000        1.0080           0
+    1952 WT1  1291 TIP3 H2   HT     0.417000        1.0080           0
+    1953 WT1  1293 TIP3 OH2  OT    -0.834000       15.9994           0
+    1954 WT1  1293 TIP3 H1   HT     0.417000        1.0080           0
+    1955 WT1  1293 TIP3 H2   HT     0.417000        1.0080           0
+    1956 WT1  1295 TIP3 OH2  OT    -0.834000       15.9994           0
+    1957 WT1  1295 TIP3 H1   HT     0.417000        1.0080           0
+    1958 WT1  1295 TIP3 H2   HT     0.417000        1.0080           0
+    1959 WT1  1297 TIP3 OH2  OT    -0.834000       15.9994           0
+    1960 WT1  1297 TIP3 H1   HT     0.417000        1.0080           0
+    1961 WT1  1297 TIP3 H2   HT     0.417000        1.0080           0
+    1962 WT1  1298 TIP3 OH2  OT    -0.834000       15.9994           0
+    1963 WT1  1298 TIP3 H1   HT     0.417000        1.0080           0
+    1964 WT1  1298 TIP3 H2   HT     0.417000        1.0080           0
+    1965 WT1  1301 TIP3 OH2  OT    -0.834000       15.9994           0
+    1966 WT1  1301 TIP3 H1   HT     0.417000        1.0080           0
+    1967 WT1  1301 TIP3 H2   HT     0.417000        1.0080           0
+    1968 WT1  1303 TIP3 OH2  OT    -0.834000       15.9994           0
+    1969 WT1  1303 TIP3 H1   HT     0.417000        1.0080           0
+    1970 WT1  1303 TIP3 H2   HT     0.417000        1.0080           0
+    1971 WT1  1306 TIP3 OH2  OT    -0.834000       15.9994           0
+    1972 WT1  1306 TIP3 H1   HT     0.417000        1.0080           0
+    1973 WT1  1306 TIP3 H2   HT     0.417000        1.0080           0
+    1974 WT1  1307 TIP3 OH2  OT    -0.834000       15.9994           0
+    1975 WT1  1307 TIP3 H1   HT     0.417000        1.0080           0
+    1976 WT1  1307 TIP3 H2   HT     0.417000        1.0080           0
+    1977 WT1  1308 TIP3 OH2  OT    -0.834000       15.9994           0
+    1978 WT1  1308 TIP3 H1   HT     0.417000        1.0080           0
+    1979 WT1  1308 TIP3 H2   HT     0.417000        1.0080           0
+    1980 WT1  1309 TIP3 OH2  OT    -0.834000       15.9994           0
+    1981 WT1  1309 TIP3 H1   HT     0.417000        1.0080           0
+    1982 WT1  1309 TIP3 H2   HT     0.417000        1.0080           0
+    1983 WT1  1311 TIP3 OH2  OT    -0.834000       15.9994           0
+    1984 WT1  1311 TIP3 H1   HT     0.417000        1.0080           0
+    1985 WT1  1311 TIP3 H2   HT     0.417000        1.0080           0
+    1986 WT1  1312 TIP3 OH2  OT    -0.834000       15.9994           0
+    1987 WT1  1312 TIP3 H1   HT     0.417000        1.0080           0
+    1988 WT1  1312 TIP3 H2   HT     0.417000        1.0080           0
+    1989 WT1  1313 TIP3 OH2  OT    -0.834000       15.9994           0
+    1990 WT1  1313 TIP3 H1   HT     0.417000        1.0080           0
+    1991 WT1  1313 TIP3 H2   HT     0.417000        1.0080           0
+    1992 WT1  1316 TIP3 OH2  OT    -0.834000       15.9994           0
+    1993 WT1  1316 TIP3 H1   HT     0.417000        1.0080           0
+    1994 WT1  1316 TIP3 H2   HT     0.417000        1.0080           0
+    1995 WT1  1317 TIP3 OH2  OT    -0.834000       15.9994           0
+    1996 WT1  1317 TIP3 H1   HT     0.417000        1.0080           0
+    1997 WT1  1317 TIP3 H2   HT     0.417000        1.0080           0
+    1998 WT1  1324 TIP3 OH2  OT    -0.834000       15.9994           0
+    1999 WT1  1324 TIP3 H1   HT     0.417000        1.0080           0
+    2000 WT1  1324 TIP3 H2   HT     0.417000        1.0080           0
+    2001 WT1  1326 TIP3 OH2  OT    -0.834000       15.9994           0
+    2002 WT1  1326 TIP3 H1   HT     0.417000        1.0080           0
+    2003 WT1  1326 TIP3 H2   HT     0.417000        1.0080           0
+    2004 WT1  1327 TIP3 OH2  OT    -0.834000       15.9994           0
+    2005 WT1  1327 TIP3 H1   HT     0.417000        1.0080           0
+    2006 WT1  1327 TIP3 H2   HT     0.417000        1.0080           0
+    2007 WT1  1328 TIP3 OH2  OT    -0.834000       15.9994           0
+    2008 WT1  1328 TIP3 H1   HT     0.417000        1.0080           0
+    2009 WT1  1328 TIP3 H2   HT     0.417000        1.0080           0
+    2010 WT1  1329 TIP3 OH2  OT    -0.834000       15.9994           0
+    2011 WT1  1329 TIP3 H1   HT     0.417000        1.0080           0
+    2012 WT1  1329 TIP3 H2   HT     0.417000        1.0080           0
+    2013 WT1  1330 TIP3 OH2  OT    -0.834000       15.9994           0
+    2014 WT1  1330 TIP3 H1   HT     0.417000        1.0080           0
+    2015 WT1  1330 TIP3 H2   HT     0.417000        1.0080           0
+    2016 WT1  1332 TIP3 OH2  OT    -0.834000       15.9994           0
+    2017 WT1  1332 TIP3 H1   HT     0.417000        1.0080           0
+    2018 WT1  1332 TIP3 H2   HT     0.417000        1.0080           0
+    2019 WT1  1333 TIP3 OH2  OT    -0.834000       15.9994           0
+    2020 WT1  1333 TIP3 H1   HT     0.417000        1.0080           0
+    2021 WT1  1333 TIP3 H2   HT     0.417000        1.0080           0
+    2022 WT1  1334 TIP3 OH2  OT    -0.834000       15.9994           0
+    2023 WT1  1334 TIP3 H1   HT     0.417000        1.0080           0
+    2024 WT1  1334 TIP3 H2   HT     0.417000        1.0080           0
+    2025 WT1  1335 TIP3 OH2  OT    -0.834000       15.9994           0
+    2026 WT1  1335 TIP3 H1   HT     0.417000        1.0080           0
+    2027 WT1  1335 TIP3 H2   HT     0.417000        1.0080           0
+    2028 WT1  1336 TIP3 OH2  OT    -0.834000       15.9994           0
+    2029 WT1  1336 TIP3 H1   HT     0.417000        1.0080           0
+    2030 WT1  1336 TIP3 H2   HT     0.417000        1.0080           0
+    2031 WT1  1337 TIP3 OH2  OT    -0.834000       15.9994           0
+    2032 WT1  1337 TIP3 H1   HT     0.417000        1.0080           0
+    2033 WT1  1337 TIP3 H2   HT     0.417000        1.0080           0
+    2034 WT1  1344 TIP3 OH2  OT    -0.834000       15.9994           0
+    2035 WT1  1344 TIP3 H1   HT     0.417000        1.0080           0
+    2036 WT1  1344 TIP3 H2   HT     0.417000        1.0080           0
+    2037 WT1  1346 TIP3 OH2  OT    -0.834000       15.9994           0
+    2038 WT1  1346 TIP3 H1   HT     0.417000        1.0080           0
+    2039 WT1  1346 TIP3 H2   HT     0.417000        1.0080           0
+    2040 WT1  1347 TIP3 OH2  OT    -0.834000       15.9994           0
+    2041 WT1  1347 TIP3 H1   HT     0.417000        1.0080           0
+    2042 WT1  1347 TIP3 H2   HT     0.417000        1.0080           0
+    2043 WT1  1349 TIP3 OH2  OT    -0.834000       15.9994           0
+    2044 WT1  1349 TIP3 H1   HT     0.417000        1.0080           0
+    2045 WT1  1349 TIP3 H2   HT     0.417000        1.0080           0
+    2046 WT1  1352 TIP3 OH2  OT    -0.834000       15.9994           0
+    2047 WT1  1352 TIP3 H1   HT     0.417000        1.0080           0
+    2048 WT1  1352 TIP3 H2   HT     0.417000        1.0080           0
+    2049 WT1  1353 TIP3 OH2  OT    -0.834000       15.9994           0
+    2050 WT1  1353 TIP3 H1   HT     0.417000        1.0080           0
+    2051 WT1  1353 TIP3 H2   HT     0.417000        1.0080           0
+    2052 WT1  1354 TIP3 OH2  OT    -0.834000       15.9994           0
+    2053 WT1  1354 TIP3 H1   HT     0.417000        1.0080           0
+    2054 WT1  1354 TIP3 H2   HT     0.417000        1.0080           0
+    2055 WT1  1355 TIP3 OH2  OT    -0.834000       15.9994           0
+    2056 WT1  1355 TIP3 H1   HT     0.417000        1.0080           0
+    2057 WT1  1355 TIP3 H2   HT     0.417000        1.0080           0
+    2058 WT1  1356 TIP3 OH2  OT    -0.834000       15.9994           0
+    2059 WT1  1356 TIP3 H1   HT     0.417000        1.0080           0
+    2060 WT1  1356 TIP3 H2   HT     0.417000        1.0080           0
+    2061 WT1  1357 TIP3 OH2  OT    -0.834000       15.9994           0
+    2062 WT1  1357 TIP3 H1   HT     0.417000        1.0080           0
+    2063 WT1  1357 TIP3 H2   HT     0.417000        1.0080           0
+    2064 WT1  1361 TIP3 OH2  OT    -0.834000       15.9994           0
+    2065 WT1  1361 TIP3 H1   HT     0.417000        1.0080           0
+    2066 WT1  1361 TIP3 H2   HT     0.417000        1.0080           0
+    2067 WT1  1367 TIP3 OH2  OT    -0.834000       15.9994           0
+    2068 WT1  1367 TIP3 H1   HT     0.417000        1.0080           0
+    2069 WT1  1367 TIP3 H2   HT     0.417000        1.0080           0
+    2070 WT1  1368 TIP3 OH2  OT    -0.834000       15.9994           0
+    2071 WT1  1368 TIP3 H1   HT     0.417000        1.0080           0
+    2072 WT1  1368 TIP3 H2   HT     0.417000        1.0080           0
+    2073 WT1  1370 TIP3 OH2  OT    -0.834000       15.9994           0
+    2074 WT1  1370 TIP3 H1   HT     0.417000        1.0080           0
+    2075 WT1  1370 TIP3 H2   HT     0.417000        1.0080           0
+    2076 WT1  1371 TIP3 OH2  OT    -0.834000       15.9994           0
+    2077 WT1  1371 TIP3 H1   HT     0.417000        1.0080           0
+    2078 WT1  1371 TIP3 H2   HT     0.417000        1.0080           0
+    2079 WT1  1372 TIP3 OH2  OT    -0.834000       15.9994           0
+    2080 WT1  1372 TIP3 H1   HT     0.417000        1.0080           0
+    2081 WT1  1372 TIP3 H2   HT     0.417000        1.0080           0
+    2082 WT1  1373 TIP3 OH2  OT    -0.834000       15.9994           0
+    2083 WT1  1373 TIP3 H1   HT     0.417000        1.0080           0
+    2084 WT1  1373 TIP3 H2   HT     0.417000        1.0080           0
+    2085 WT1  1374 TIP3 OH2  OT    -0.834000       15.9994           0
+    2086 WT1  1374 TIP3 H1   HT     0.417000        1.0080           0
+    2087 WT1  1374 TIP3 H2   HT     0.417000        1.0080           0
+    2088 WT1  1376 TIP3 OH2  OT    -0.834000       15.9994           0
+    2089 WT1  1376 TIP3 H1   HT     0.417000        1.0080           0
+    2090 WT1  1376 TIP3 H2   HT     0.417000        1.0080           0
+    2091 WT1  1379 TIP3 OH2  OT    -0.834000       15.9994           0
+    2092 WT1  1379 TIP3 H1   HT     0.417000        1.0080           0
+    2093 WT1  1379 TIP3 H2   HT     0.417000        1.0080           0
+    2094 WT1  1380 TIP3 OH2  OT    -0.834000       15.9994           0
+    2095 WT1  1380 TIP3 H1   HT     0.417000        1.0080           0
+    2096 WT1  1380 TIP3 H2   HT     0.417000        1.0080           0
+    2097 WT1  1387 TIP3 OH2  OT    -0.834000       15.9994           0
+    2098 WT1  1387 TIP3 H1   HT     0.417000        1.0080           0
+    2099 WT1  1387 TIP3 H2   HT     0.417000        1.0080           0
+    2100 WT1  1388 TIP3 OH2  OT    -0.834000       15.9994           0
+    2101 WT1  1388 TIP3 H1   HT     0.417000        1.0080           0
+    2102 WT1  1388 TIP3 H2   HT     0.417000        1.0080           0
+    2103 WT1  1389 TIP3 OH2  OT    -0.834000       15.9994           0
+    2104 WT1  1389 TIP3 H1   HT     0.417000        1.0080           0
+    2105 WT1  1389 TIP3 H2   HT     0.417000        1.0080           0
+    2106 WT1  1392 TIP3 OH2  OT    -0.834000       15.9994           0
+    2107 WT1  1392 TIP3 H1   HT     0.417000        1.0080           0
+    2108 WT1  1392 TIP3 H2   HT     0.417000        1.0080           0
+    2109 WT1  1394 TIP3 OH2  OT    -0.834000       15.9994           0
+    2110 WT1  1394 TIP3 H1   HT     0.417000        1.0080           0
+    2111 WT1  1394 TIP3 H2   HT     0.417000        1.0080           0
+    2112 WT1  1395 TIP3 OH2  OT    -0.834000       15.9994           0
+    2113 WT1  1395 TIP3 H1   HT     0.417000        1.0080           0
+    2114 WT1  1395 TIP3 H2   HT     0.417000        1.0080           0
+    2115 WT1  1396 TIP3 OH2  OT    -0.834000       15.9994           0
+    2116 WT1  1396 TIP3 H1   HT     0.417000        1.0080           0
+    2117 WT1  1396 TIP3 H2   HT     0.417000        1.0080           0
+    2118 WT1  1398 TIP3 OH2  OT    -0.834000       15.9994           0
+    2119 WT1  1398 TIP3 H1   HT     0.417000        1.0080           0
+    2120 WT1  1398 TIP3 H2   HT     0.417000        1.0080           0
+    2121 WT1  1401 TIP3 OH2  OT    -0.834000       15.9994           0
+    2122 WT1  1401 TIP3 H1   HT     0.417000        1.0080           0
+    2123 WT1  1401 TIP3 H2   HT     0.417000        1.0080           0
+    2124 WT1  1405 TIP3 OH2  OT    -0.834000       15.9994           0
+    2125 WT1  1405 TIP3 H1   HT     0.417000        1.0080           0
+    2126 WT1  1405 TIP3 H2   HT     0.417000        1.0080           0
+    2127 WT1  1407 TIP3 OH2  OT    -0.834000       15.9994           0
+    2128 WT1  1407 TIP3 H1   HT     0.417000        1.0080           0
+    2129 WT1  1407 TIP3 H2   HT     0.417000        1.0080           0
+    2130 WT1  1408 TIP3 OH2  OT    -0.834000       15.9994           0
+    2131 WT1  1408 TIP3 H1   HT     0.417000        1.0080           0
+    2132 WT1  1408 TIP3 H2   HT     0.417000        1.0080           0
+    2133 WT1  1411 TIP3 OH2  OT    -0.834000       15.9994           0
+    2134 WT1  1411 TIP3 H1   HT     0.417000        1.0080           0
+    2135 WT1  1411 TIP3 H2   HT     0.417000        1.0080           0
+    2136 WT1  1412 TIP3 OH2  OT    -0.834000       15.9994           0
+    2137 WT1  1412 TIP3 H1   HT     0.417000        1.0080           0
+    2138 WT1  1412 TIP3 H2   HT     0.417000        1.0080           0
+    2139 WT1  1413 TIP3 OH2  OT    -0.834000       15.9994           0
+    2140 WT1  1413 TIP3 H1   HT     0.417000        1.0080           0
+    2141 WT1  1413 TIP3 H2   HT     0.417000        1.0080           0
+    2142 WT1  1414 TIP3 OH2  OT    -0.834000       15.9994           0
+    2143 WT1  1414 TIP3 H1   HT     0.417000        1.0080           0
+    2144 WT1  1414 TIP3 H2   HT     0.417000        1.0080           0
+    2145 WT1  1415 TIP3 OH2  OT    -0.834000       15.9994           0
+    2146 WT1  1415 TIP3 H1   HT     0.417000        1.0080           0
+    2147 WT1  1415 TIP3 H2   HT     0.417000        1.0080           0
+    2148 WT1  1416 TIP3 OH2  OT    -0.834000       15.9994           0
+    2149 WT1  1416 TIP3 H1   HT     0.417000        1.0080           0
+    2150 WT1  1416 TIP3 H2   HT     0.417000        1.0080           0
+    2151 WT1  1418 TIP3 OH2  OT    -0.834000       15.9994           0
+    2152 WT1  1418 TIP3 H1   HT     0.417000        1.0080           0
+    2153 WT1  1418 TIP3 H2   HT     0.417000        1.0080           0
+    2154 WT1  1419 TIP3 OH2  OT    -0.834000       15.9994           0
+    2155 WT1  1419 TIP3 H1   HT     0.417000        1.0080           0
+    2156 WT1  1419 TIP3 H2   HT     0.417000        1.0080           0
+    2157 WT1  1421 TIP3 OH2  OT    -0.834000       15.9994           0
+    2158 WT1  1421 TIP3 H1   HT     0.417000        1.0080           0
+    2159 WT1  1421 TIP3 H2   HT     0.417000        1.0080           0
+    2160 WT1  1428 TIP3 OH2  OT    -0.834000       15.9994           0
+    2161 WT1  1428 TIP3 H1   HT     0.417000        1.0080           0
+    2162 WT1  1428 TIP3 H2   HT     0.417000        1.0080           0
+    2163 WT1  1429 TIP3 OH2  OT    -0.834000       15.9994           0
+    2164 WT1  1429 TIP3 H1   HT     0.417000        1.0080           0
+    2165 WT1  1429 TIP3 H2   HT     0.417000        1.0080           0
+    2166 WT1  1430 TIP3 OH2  OT    -0.834000       15.9994           0
+    2167 WT1  1430 TIP3 H1   HT     0.417000        1.0080           0
+    2168 WT1  1430 TIP3 H2   HT     0.417000        1.0080           0
+    2169 WT1  1431 TIP3 OH2  OT    -0.834000       15.9994           0
+    2170 WT1  1431 TIP3 H1   HT     0.417000        1.0080           0
+    2171 WT1  1431 TIP3 H2   HT     0.417000        1.0080           0
+    2172 WT1  1433 TIP3 OH2  OT    -0.834000       15.9994           0
+    2173 WT1  1433 TIP3 H1   HT     0.417000        1.0080           0
+    2174 WT1  1433 TIP3 H2   HT     0.417000        1.0080           0
+    2175 WT1  1435 TIP3 OH2  OT    -0.834000       15.9994           0
+    2176 WT1  1435 TIP3 H1   HT     0.417000        1.0080           0
+    2177 WT1  1435 TIP3 H2   HT     0.417000        1.0080           0
+    2178 WT1  1436 TIP3 OH2  OT    -0.834000       15.9994           0
+    2179 WT1  1436 TIP3 H1   HT     0.417000        1.0080           0
+    2180 WT1  1436 TIP3 H2   HT     0.417000        1.0080           0
+    2181 WT1  1437 TIP3 OH2  OT    -0.834000       15.9994           0
+    2182 WT1  1437 TIP3 H1   HT     0.417000        1.0080           0
+    2183 WT1  1437 TIP3 H2   HT     0.417000        1.0080           0
+    2184 WT1  1439 TIP3 OH2  OT    -0.834000       15.9994           0
+    2185 WT1  1439 TIP3 H1   HT     0.417000        1.0080           0
+    2186 WT1  1439 TIP3 H2   HT     0.417000        1.0080           0
+    2187 WT1  1440 TIP3 OH2  OT    -0.834000       15.9994           0
+    2188 WT1  1440 TIP3 H1   HT     0.417000        1.0080           0
+    2189 WT1  1440 TIP3 H2   HT     0.417000        1.0080           0
+    2190 WT1  1442 TIP3 OH2  OT    -0.834000       15.9994           0
+    2191 WT1  1442 TIP3 H1   HT     0.417000        1.0080           0
+    2192 WT1  1442 TIP3 H2   HT     0.417000        1.0080           0
+    2193 WT1  1443 TIP3 OH2  OT    -0.834000       15.9994           0
+    2194 WT1  1443 TIP3 H1   HT     0.417000        1.0080           0
+    2195 WT1  1443 TIP3 H2   HT     0.417000        1.0080           0
+    2196 WT1  1450 TIP3 OH2  OT    -0.834000       15.9994           0
+    2197 WT1  1450 TIP3 H1   HT     0.417000        1.0080           0
+    2198 WT1  1450 TIP3 H2   HT     0.417000        1.0080           0
+    2199 WT1  1451 TIP3 OH2  OT    -0.834000       15.9994           0
+    2200 WT1  1451 TIP3 H1   HT     0.417000        1.0080           0
+    2201 WT1  1451 TIP3 H2   HT     0.417000        1.0080           0
+    2202 WT1  1453 TIP3 OH2  OT    -0.834000       15.9994           0
+    2203 WT1  1453 TIP3 H1   HT     0.417000        1.0080           0
+    2204 WT1  1453 TIP3 H2   HT     0.417000        1.0080           0
+    2205 WT1  1454 TIP3 OH2  OT    -0.834000       15.9994           0
+    2206 WT1  1454 TIP3 H1   HT     0.417000        1.0080           0
+    2207 WT1  1454 TIP3 H2   HT     0.417000        1.0080           0
+    2208 WT1  1455 TIP3 OH2  OT    -0.834000       15.9994           0
+    2209 WT1  1455 TIP3 H1   HT     0.417000        1.0080           0
+    2210 WT1  1455 TIP3 H2   HT     0.417000        1.0080           0
+    2211 WT1  1456 TIP3 OH2  OT    -0.834000       15.9994           0
+    2212 WT1  1456 TIP3 H1   HT     0.417000        1.0080           0
+    2213 WT1  1456 TIP3 H2   HT     0.417000        1.0080           0
+    2214 WT1  1457 TIP3 OH2  OT    -0.834000       15.9994           0
+    2215 WT1  1457 TIP3 H1   HT     0.417000        1.0080           0
+    2216 WT1  1457 TIP3 H2   HT     0.417000        1.0080           0
+    2217 WT1  1458 TIP3 OH2  OT    -0.834000       15.9994           0
+    2218 WT1  1458 TIP3 H1   HT     0.417000        1.0080           0
+    2219 WT1  1458 TIP3 H2   HT     0.417000        1.0080           0
+    2220 WT1  1459 TIP3 OH2  OT    -0.834000       15.9994           0
+    2221 WT1  1459 TIP3 H1   HT     0.417000        1.0080           0
+    2222 WT1  1459 TIP3 H2   HT     0.417000        1.0080           0
+    2223 WT1  1460 TIP3 OH2  OT    -0.834000       15.9994           0
+    2224 WT1  1460 TIP3 H1   HT     0.417000        1.0080           0
+    2225 WT1  1460 TIP3 H2   HT     0.417000        1.0080           0
+    2226 WT1  1461 TIP3 OH2  OT    -0.834000       15.9994           0
+    2227 WT1  1461 TIP3 H1   HT     0.417000        1.0080           0
+    2228 WT1  1461 TIP3 H2   HT     0.417000        1.0080           0
+    2229 WT1  1463 TIP3 OH2  OT    -0.834000       15.9994           0
+    2230 WT1  1463 TIP3 H1   HT     0.417000        1.0080           0
+    2231 WT1  1463 TIP3 H2   HT     0.417000        1.0080           0
+    2232 WT1  1464 TIP3 OH2  OT    -0.834000       15.9994           0
+    2233 WT1  1464 TIP3 H1   HT     0.417000        1.0080           0
+    2234 WT1  1464 TIP3 H2   HT     0.417000        1.0080           0
+    2235 WT1  1465 TIP3 OH2  OT    -0.834000       15.9994           0
+    2236 WT1  1465 TIP3 H1   HT     0.417000        1.0080           0
+    2237 WT1  1465 TIP3 H2   HT     0.417000        1.0080           0
+    2238 WT1  1466 TIP3 OH2  OT    -0.834000       15.9994           0
+    2239 WT1  1466 TIP3 H1   HT     0.417000        1.0080           0
+    2240 WT1  1466 TIP3 H2   HT     0.417000        1.0080           0
+    2241 WT1  1471 TIP3 OH2  OT    -0.834000       15.9994           0
+    2242 WT1  1471 TIP3 H1   HT     0.417000        1.0080           0
+    2243 WT1  1471 TIP3 H2   HT     0.417000        1.0080           0
+    2244 WT1  1474 TIP3 OH2  OT    -0.834000       15.9994           0
+    2245 WT1  1474 TIP3 H1   HT     0.417000        1.0080           0
+    2246 WT1  1474 TIP3 H2   HT     0.417000        1.0080           0
+    2247 WT1  1475 TIP3 OH2  OT    -0.834000       15.9994           0
+    2248 WT1  1475 TIP3 H1   HT     0.417000        1.0080           0
+    2249 WT1  1475 TIP3 H2   HT     0.417000        1.0080           0
+    2250 WT1  1476 TIP3 OH2  OT    -0.834000       15.9994           0
+    2251 WT1  1476 TIP3 H1   HT     0.417000        1.0080           0
+    2252 WT1  1476 TIP3 H2   HT     0.417000        1.0080           0
+    2253 WT1  1477 TIP3 OH2  OT    -0.834000       15.9994           0
+    2254 WT1  1477 TIP3 H1   HT     0.417000        1.0080           0
+    2255 WT1  1477 TIP3 H2   HT     0.417000        1.0080           0
+    2256 WT1  1478 TIP3 OH2  OT    -0.834000       15.9994           0
+    2257 WT1  1478 TIP3 H1   HT     0.417000        1.0080           0
+    2258 WT1  1478 TIP3 H2   HT     0.417000        1.0080           0
+    2259 WT1  1479 TIP3 OH2  OT    -0.834000       15.9994           0
+    2260 WT1  1479 TIP3 H1   HT     0.417000        1.0080           0
+    2261 WT1  1479 TIP3 H2   HT     0.417000        1.0080           0
+    2262 WT1  1480 TIP3 OH2  OT    -0.834000       15.9994           0
+    2263 WT1  1480 TIP3 H1   HT     0.417000        1.0080           0
+    2264 WT1  1480 TIP3 H2   HT     0.417000        1.0080           0
+    2265 WT1  1481 TIP3 OH2  OT    -0.834000       15.9994           0
+    2266 WT1  1481 TIP3 H1   HT     0.417000        1.0080           0
+    2267 WT1  1481 TIP3 H2   HT     0.417000        1.0080           0
+    2268 WT1  1483 TIP3 OH2  OT    -0.834000       15.9994           0
+    2269 WT1  1483 TIP3 H1   HT     0.417000        1.0080           0
+    2270 WT1  1483 TIP3 H2   HT     0.417000        1.0080           0
+    2271 WT1  1485 TIP3 OH2  OT    -0.834000       15.9994           0
+    2272 WT1  1485 TIP3 H1   HT     0.417000        1.0080           0
+    2273 WT1  1485 TIP3 H2   HT     0.417000        1.0080           0
+    2274 WT1  1492 TIP3 OH2  OT    -0.834000       15.9994           0
+    2275 WT1  1492 TIP3 H1   HT     0.417000        1.0080           0
+    2276 WT1  1492 TIP3 H2   HT     0.417000        1.0080           0
+    2277 WT1  1493 TIP3 OH2  OT    -0.834000       15.9994           0
+    2278 WT1  1493 TIP3 H1   HT     0.417000        1.0080           0
+    2279 WT1  1493 TIP3 H2   HT     0.417000        1.0080           0
+    2280 WT1  1494 TIP3 OH2  OT    -0.834000       15.9994           0
+    2281 WT1  1494 TIP3 H1   HT     0.417000        1.0080           0
+    2282 WT1  1494 TIP3 H2   HT     0.417000        1.0080           0
+    2283 WT1  1497 TIP3 OH2  OT    -0.834000       15.9994           0
+    2284 WT1  1497 TIP3 H1   HT     0.417000        1.0080           0
+    2285 WT1  1497 TIP3 H2   HT     0.417000        1.0080           0
+    2286 WT1  1498 TIP3 OH2  OT    -0.834000       15.9994           0
+    2287 WT1  1498 TIP3 H1   HT     0.417000        1.0080           0
+    2288 WT1  1498 TIP3 H2   HT     0.417000        1.0080           0
+    2289 WT1  1499 TIP3 OH2  OT    -0.834000       15.9994           0
+    2290 WT1  1499 TIP3 H1   HT     0.417000        1.0080           0
+    2291 WT1  1499 TIP3 H2   HT     0.417000        1.0080           0
+    2292 WT1  1500 TIP3 OH2  OT    -0.834000       15.9994           0
+    2293 WT1  1500 TIP3 H1   HT     0.417000        1.0080           0
+    2294 WT1  1500 TIP3 H2   HT     0.417000        1.0080           0
+    2295 WT1  1501 TIP3 OH2  OT    -0.834000       15.9994           0
+    2296 WT1  1501 TIP3 H1   HT     0.417000        1.0080           0
+    2297 WT1  1501 TIP3 H2   HT     0.417000        1.0080           0
+    2298 WT1  1502 TIP3 OH2  OT    -0.834000       15.9994           0
+    2299 WT1  1502 TIP3 H1   HT     0.417000        1.0080           0
+    2300 WT1  1502 TIP3 H2   HT     0.417000        1.0080           0
+    2301 WT1  1506 TIP3 OH2  OT    -0.834000       15.9994           0
+    2302 WT1  1506 TIP3 H1   HT     0.417000        1.0080           0
+    2303 WT1  1506 TIP3 H2   HT     0.417000        1.0080           0
+    2304 WT1  1507 TIP3 OH2  OT    -0.834000       15.9994           0
+    2305 WT1  1507 TIP3 H1   HT     0.417000        1.0080           0
+    2306 WT1  1507 TIP3 H2   HT     0.417000        1.0080           0
+    2307 WT1  1512 TIP3 OH2  OT    -0.834000       15.9994           0
+    2308 WT1  1512 TIP3 H1   HT     0.417000        1.0080           0
+    2309 WT1  1512 TIP3 H2   HT     0.417000        1.0080           0
+    2310 WT1  1514 TIP3 OH2  OT    -0.834000       15.9994           0
+    2311 WT1  1514 TIP3 H1   HT     0.417000        1.0080           0
+    2312 WT1  1514 TIP3 H2   HT     0.417000        1.0080           0
+    2313 WT1  1515 TIP3 OH2  OT    -0.834000       15.9994           0
+    2314 WT1  1515 TIP3 H1   HT     0.417000        1.0080           0
+    2315 WT1  1515 TIP3 H2   HT     0.417000        1.0080           0
+    2316 WT1  1518 TIP3 OH2  OT    -0.834000       15.9994           0
+    2317 WT1  1518 TIP3 H1   HT     0.417000        1.0080           0
+    2318 WT1  1518 TIP3 H2   HT     0.417000        1.0080           0
+    2319 WT1  1519 TIP3 OH2  OT    -0.834000       15.9994           0
+    2320 WT1  1519 TIP3 H1   HT     0.417000        1.0080           0
+    2321 WT1  1519 TIP3 H2   HT     0.417000        1.0080           0
+    2322 WT1  1520 TIP3 OH2  OT    -0.834000       15.9994           0
+    2323 WT1  1520 TIP3 H1   HT     0.417000        1.0080           0
+    2324 WT1  1520 TIP3 H2   HT     0.417000        1.0080           0
+    2325 WT1  1522 TIP3 OH2  OT    -0.834000       15.9994           0
+    2326 WT1  1522 TIP3 H1   HT     0.417000        1.0080           0
+    2327 WT1  1522 TIP3 H2   HT     0.417000        1.0080           0
+    2328 WT1  1523 TIP3 OH2  OT    -0.834000       15.9994           0
+    2329 WT1  1523 TIP3 H1   HT     0.417000        1.0080           0
+    2330 WT1  1523 TIP3 H2   HT     0.417000        1.0080           0
+    2331 WT1  1524 TIP3 OH2  OT    -0.834000       15.9994           0
+    2332 WT1  1524 TIP3 H1   HT     0.417000        1.0080           0
+    2333 WT1  1524 TIP3 H2   HT     0.417000        1.0080           0
+    2334 WT1  1526 TIP3 OH2  OT    -0.834000       15.9994           0
+    2335 WT1  1526 TIP3 H1   HT     0.417000        1.0080           0
+    2336 WT1  1526 TIP3 H2   HT     0.417000        1.0080           0
+    2337 WT1  1527 TIP3 OH2  OT    -0.834000       15.9994           0
+    2338 WT1  1527 TIP3 H1   HT     0.417000        1.0080           0
+    2339 WT1  1527 TIP3 H2   HT     0.417000        1.0080           0
+    2340 WT1  1531 TIP3 OH2  OT    -0.834000       15.9994           0
+    2341 WT1  1531 TIP3 H1   HT     0.417000        1.0080           0
+    2342 WT1  1531 TIP3 H2   HT     0.417000        1.0080           0
+    2343 WT1  1532 TIP3 OH2  OT    -0.834000       15.9994           0
+    2344 WT1  1532 TIP3 H1   HT     0.417000        1.0080           0
+    2345 WT1  1532 TIP3 H2   HT     0.417000        1.0080           0
+    2346 WT1  1534 TIP3 OH2  OT    -0.834000       15.9994           0
+    2347 WT1  1534 TIP3 H1   HT     0.417000        1.0080           0
+    2348 WT1  1534 TIP3 H2   HT     0.417000        1.0080           0
+    2349 WT1  1536 TIP3 OH2  OT    -0.834000       15.9994           0
+    2350 WT1  1536 TIP3 H1   HT     0.417000        1.0080           0
+    2351 WT1  1536 TIP3 H2   HT     0.417000        1.0080           0
+    2352 WT1  1537 TIP3 OH2  OT    -0.834000       15.9994           0
+    2353 WT1  1537 TIP3 H1   HT     0.417000        1.0080           0
+    2354 WT1  1537 TIP3 H2   HT     0.417000        1.0080           0
+    2355 WT1  1538 TIP3 OH2  OT    -0.834000       15.9994           0
+    2356 WT1  1538 TIP3 H1   HT     0.417000        1.0080           0
+    2357 WT1  1538 TIP3 H2   HT     0.417000        1.0080           0
+    2358 WT1  1542 TIP3 OH2  OT    -0.834000       15.9994           0
+    2359 WT1  1542 TIP3 H1   HT     0.417000        1.0080           0
+    2360 WT1  1542 TIP3 H2   HT     0.417000        1.0080           0
+    2361 WT1  1543 TIP3 OH2  OT    -0.834000       15.9994           0
+    2362 WT1  1543 TIP3 H1   HT     0.417000        1.0080           0
+    2363 WT1  1543 TIP3 H2   HT     0.417000        1.0080           0
+    2364 WT1  1544 TIP3 OH2  OT    -0.834000       15.9994           0
+    2365 WT1  1544 TIP3 H1   HT     0.417000        1.0080           0
+    2366 WT1  1544 TIP3 H2   HT     0.417000        1.0080           0
+    2367 WT1  1545 TIP3 OH2  OT    -0.834000       15.9994           0
+    2368 WT1  1545 TIP3 H1   HT     0.417000        1.0080           0
+    2369 WT1  1545 TIP3 H2   HT     0.417000        1.0080           0
+    2370 WT1  1546 TIP3 OH2  OT    -0.834000       15.9994           0
+    2371 WT1  1546 TIP3 H1   HT     0.417000        1.0080           0
+    2372 WT1  1546 TIP3 H2   HT     0.417000        1.0080           0
+    2373 WT1  1547 TIP3 OH2  OT    -0.834000       15.9994           0
+    2374 WT1  1547 TIP3 H1   HT     0.417000        1.0080           0
+    2375 WT1  1547 TIP3 H2   HT     0.417000        1.0080           0
+    2376 WT1  1548 TIP3 OH2  OT    -0.834000       15.9994           0
+    2377 WT1  1548 TIP3 H1   HT     0.417000        1.0080           0
+    2378 WT1  1548 TIP3 H2   HT     0.417000        1.0080           0
+    2379 WT1  1552 TIP3 OH2  OT    -0.834000       15.9994           0
+    2380 WT1  1552 TIP3 H1   HT     0.417000        1.0080           0
+    2381 WT1  1552 TIP3 H2   HT     0.417000        1.0080           0
+    2382 WT1  1555 TIP3 OH2  OT    -0.834000       15.9994           0
+    2383 WT1  1555 TIP3 H1   HT     0.417000        1.0080           0
+    2384 WT1  1555 TIP3 H2   HT     0.417000        1.0080           0
+    2385 WT1  1557 TIP3 OH2  OT    -0.834000       15.9994           0
+    2386 WT1  1557 TIP3 H1   HT     0.417000        1.0080           0
+    2387 WT1  1557 TIP3 H2   HT     0.417000        1.0080           0
+    2388 WT1  1559 TIP3 OH2  OT    -0.834000       15.9994           0
+    2389 WT1  1559 TIP3 H1   HT     0.417000        1.0080           0
+    2390 WT1  1559 TIP3 H2   HT     0.417000        1.0080           0
+    2391 WT1  1562 TIP3 OH2  OT    -0.834000       15.9994           0
+    2392 WT1  1562 TIP3 H1   HT     0.417000        1.0080           0
+    2393 WT1  1562 TIP3 H2   HT     0.417000        1.0080           0
+    2394 WT1  1565 TIP3 OH2  OT    -0.834000       15.9994           0
+    2395 WT1  1565 TIP3 H1   HT     0.417000        1.0080           0
+    2396 WT1  1565 TIP3 H2   HT     0.417000        1.0080           0
+    2397 WT1  1566 TIP3 OH2  OT    -0.834000       15.9994           0
+    2398 WT1  1566 TIP3 H1   HT     0.417000        1.0080           0
+    2399 WT1  1566 TIP3 H2   HT     0.417000        1.0080           0
+    2400 WT1  1568 TIP3 OH2  OT    -0.834000       15.9994           0
+    2401 WT1  1568 TIP3 H1   HT     0.417000        1.0080           0
+    2402 WT1  1568 TIP3 H2   HT     0.417000        1.0080           0
+    2403 WT1  1569 TIP3 OH2  OT    -0.834000       15.9994           0
+    2404 WT1  1569 TIP3 H1   HT     0.417000        1.0080           0
+    2405 WT1  1569 TIP3 H2   HT     0.417000        1.0080           0
+    2406 WT1  1570 TIP3 OH2  OT    -0.834000       15.9994           0
+    2407 WT1  1570 TIP3 H1   HT     0.417000        1.0080           0
+    2408 WT1  1570 TIP3 H2   HT     0.417000        1.0080           0
+    2409 WT1  1576 TIP3 OH2  OT    -0.834000       15.9994           0
+    2410 WT1  1576 TIP3 H1   HT     0.417000        1.0080           0
+    2411 WT1  1576 TIP3 H2   HT     0.417000        1.0080           0
+    2412 WT1  1577 TIP3 OH2  OT    -0.834000       15.9994           0
+    2413 WT1  1577 TIP3 H1   HT     0.417000        1.0080           0
+    2414 WT1  1577 TIP3 H2   HT     0.417000        1.0080           0
+    2415 WT1  1578 TIP3 OH2  OT    -0.834000       15.9994           0
+    2416 WT1  1578 TIP3 H1   HT     0.417000        1.0080           0
+    2417 WT1  1578 TIP3 H2   HT     0.417000        1.0080           0
+    2418 WT1  1579 TIP3 OH2  OT    -0.834000       15.9994           0
+    2419 WT1  1579 TIP3 H1   HT     0.417000        1.0080           0
+    2420 WT1  1579 TIP3 H2   HT     0.417000        1.0080           0
+    2421 WT1  1580 TIP3 OH2  OT    -0.834000       15.9994           0
+    2422 WT1  1580 TIP3 H1   HT     0.417000        1.0080           0
+    2423 WT1  1580 TIP3 H2   HT     0.417000        1.0080           0
+    2424 WT1  1581 TIP3 OH2  OT    -0.834000       15.9994           0
+    2425 WT1  1581 TIP3 H1   HT     0.417000        1.0080           0
+    2426 WT1  1581 TIP3 H2   HT     0.417000        1.0080           0
+    2427 WT1  1582 TIP3 OH2  OT    -0.834000       15.9994           0
+    2428 WT1  1582 TIP3 H1   HT     0.417000        1.0080           0
+    2429 WT1  1582 TIP3 H2   HT     0.417000        1.0080           0
+    2430 WT1  1583 TIP3 OH2  OT    -0.834000       15.9994           0
+    2431 WT1  1583 TIP3 H1   HT     0.417000        1.0080           0
+    2432 WT1  1583 TIP3 H2   HT     0.417000        1.0080           0
+    2433 WT1  1586 TIP3 OH2  OT    -0.834000       15.9994           0
+    2434 WT1  1586 TIP3 H1   HT     0.417000        1.0080           0
+    2435 WT1  1586 TIP3 H2   HT     0.417000        1.0080           0
+    2436 WT1  1587 TIP3 OH2  OT    -0.834000       15.9994           0
+    2437 WT1  1587 TIP3 H1   HT     0.417000        1.0080           0
+    2438 WT1  1587 TIP3 H2   HT     0.417000        1.0080           0
+    2439 WT1  1589 TIP3 OH2  OT    -0.834000       15.9994           0
+    2440 WT1  1589 TIP3 H1   HT     0.417000        1.0080           0
+    2441 WT1  1589 TIP3 H2   HT     0.417000        1.0080           0
+    2442 WT1  1590 TIP3 OH2  OT    -0.834000       15.9994           0
+    2443 WT1  1590 TIP3 H1   HT     0.417000        1.0080           0
+    2444 WT1  1590 TIP3 H2   HT     0.417000        1.0080           0
+    2445 WT1  1592 TIP3 OH2  OT    -0.834000       15.9994           0
+    2446 WT1  1592 TIP3 H1   HT     0.417000        1.0080           0
+    2447 WT1  1592 TIP3 H2   HT     0.417000        1.0080           0
+    2448 WT1  1593 TIP3 OH2  OT    -0.834000       15.9994           0
+    2449 WT1  1593 TIP3 H1   HT     0.417000        1.0080           0
+    2450 WT1  1593 TIP3 H2   HT     0.417000        1.0080           0
+    2451 WT1  1598 TIP3 OH2  OT    -0.834000       15.9994           0
+    2452 WT1  1598 TIP3 H1   HT     0.417000        1.0080           0
+    2453 WT1  1598 TIP3 H2   HT     0.417000        1.0080           0
+    2454 WT1  1599 TIP3 OH2  OT    -0.834000       15.9994           0
+    2455 WT1  1599 TIP3 H1   HT     0.417000        1.0080           0
+    2456 WT1  1599 TIP3 H2   HT     0.417000        1.0080           0
+    2457 WT1  1600 TIP3 OH2  OT    -0.834000       15.9994           0
+    2458 WT1  1600 TIP3 H1   HT     0.417000        1.0080           0
+    2459 WT1  1600 TIP3 H2   HT     0.417000        1.0080           0
+    2460 WT1  1602 TIP3 OH2  OT    -0.834000       15.9994           0
+    2461 WT1  1602 TIP3 H1   HT     0.417000        1.0080           0
+    2462 WT1  1602 TIP3 H2   HT     0.417000        1.0080           0
+    2463 WT1  1603 TIP3 OH2  OT    -0.834000       15.9994           0
+    2464 WT1  1603 TIP3 H1   HT     0.417000        1.0080           0
+    2465 WT1  1603 TIP3 H2   HT     0.417000        1.0080           0
+    2466 WT1  1604 TIP3 OH2  OT    -0.834000       15.9994           0
+    2467 WT1  1604 TIP3 H1   HT     0.417000        1.0080           0
+    2468 WT1  1604 TIP3 H2   HT     0.417000        1.0080           0
+    2469 WT1  1605 TIP3 OH2  OT    -0.834000       15.9994           0
+    2470 WT1  1605 TIP3 H1   HT     0.417000        1.0080           0
+    2471 WT1  1605 TIP3 H2   HT     0.417000        1.0080           0
+    2472 WT1  1607 TIP3 OH2  OT    -0.834000       15.9994           0
+    2473 WT1  1607 TIP3 H1   HT     0.417000        1.0080           0
+    2474 WT1  1607 TIP3 H2   HT     0.417000        1.0080           0
+    2475 WT1  1608 TIP3 OH2  OT    -0.834000       15.9994           0
+    2476 WT1  1608 TIP3 H1   HT     0.417000        1.0080           0
+    2477 WT1  1608 TIP3 H2   HT     0.417000        1.0080           0
+    2478 WT1  1609 TIP3 OH2  OT    -0.834000       15.9994           0
+    2479 WT1  1609 TIP3 H1   HT     0.417000        1.0080           0
+    2480 WT1  1609 TIP3 H2   HT     0.417000        1.0080           0
+    2481 WT1  1610 TIP3 OH2  OT    -0.834000       15.9994           0
+    2482 WT1  1610 TIP3 H1   HT     0.417000        1.0080           0
+    2483 WT1  1610 TIP3 H2   HT     0.417000        1.0080           0
+    2484 WT1  1611 TIP3 OH2  OT    -0.834000       15.9994           0
+    2485 WT1  1611 TIP3 H1   HT     0.417000        1.0080           0
+    2486 WT1  1611 TIP3 H2   HT     0.417000        1.0080           0
+    2487 WT1  1612 TIP3 OH2  OT    -0.834000       15.9994           0
+    2488 WT1  1612 TIP3 H1   HT     0.417000        1.0080           0
+    2489 WT1  1612 TIP3 H2   HT     0.417000        1.0080           0
+    2490 WT1  1616 TIP3 OH2  OT    -0.834000       15.9994           0
+    2491 WT1  1616 TIP3 H1   HT     0.417000        1.0080           0
+    2492 WT1  1616 TIP3 H2   HT     0.417000        1.0080           0
+    2493 WT1  1617 TIP3 OH2  OT    -0.834000       15.9994           0
+    2494 WT1  1617 TIP3 H1   HT     0.417000        1.0080           0
+    2495 WT1  1617 TIP3 H2   HT     0.417000        1.0080           0
+    2496 WT1  1618 TIP3 OH2  OT    -0.834000       15.9994           0
+    2497 WT1  1618 TIP3 H1   HT     0.417000        1.0080           0
+    2498 WT1  1618 TIP3 H2   HT     0.417000        1.0080           0
+    2499 WT1  1620 TIP3 OH2  OT    -0.834000       15.9994           0
+    2500 WT1  1620 TIP3 H1   HT     0.417000        1.0080           0
+    2501 WT1  1620 TIP3 H2   HT     0.417000        1.0080           0
+    2502 WT1  1622 TIP3 OH2  OT    -0.834000       15.9994           0
+    2503 WT1  1622 TIP3 H1   HT     0.417000        1.0080           0
+    2504 WT1  1622 TIP3 H2   HT     0.417000        1.0080           0
+    2505 WT1  1623 TIP3 OH2  OT    -0.834000       15.9994           0
+    2506 WT1  1623 TIP3 H1   HT     0.417000        1.0080           0
+    2507 WT1  1623 TIP3 H2   HT     0.417000        1.0080           0
+    2508 WT1  1625 TIP3 OH2  OT    -0.834000       15.9994           0
+    2509 WT1  1625 TIP3 H1   HT     0.417000        1.0080           0
+    2510 WT1  1625 TIP3 H2   HT     0.417000        1.0080           0
+    2511 WT1  1626 TIP3 OH2  OT    -0.834000       15.9994           0
+    2512 WT1  1626 TIP3 H1   HT     0.417000        1.0080           0
+    2513 WT1  1626 TIP3 H2   HT     0.417000        1.0080           0
+    2514 WT1  1627 TIP3 OH2  OT    -0.834000       15.9994           0
+    2515 WT1  1627 TIP3 H1   HT     0.417000        1.0080           0
+    2516 WT1  1627 TIP3 H2   HT     0.417000        1.0080           0
+    2517 WT1  1628 TIP3 OH2  OT    -0.834000       15.9994           0
+    2518 WT1  1628 TIP3 H1   HT     0.417000        1.0080           0
+    2519 WT1  1628 TIP3 H2   HT     0.417000        1.0080           0
+    2520 WT1  1629 TIP3 OH2  OT    -0.834000       15.9994           0
+    2521 WT1  1629 TIP3 H1   HT     0.417000        1.0080           0
+    2522 WT1  1629 TIP3 H2   HT     0.417000        1.0080           0
+    2523 WT1  1632 TIP3 OH2  OT    -0.834000       15.9994           0
+    2524 WT1  1632 TIP3 H1   HT     0.417000        1.0080           0
+    2525 WT1  1632 TIP3 H2   HT     0.417000        1.0080           0
+    2526 WT1  1638 TIP3 OH2  OT    -0.834000       15.9994           0
+    2527 WT1  1638 TIP3 H1   HT     0.417000        1.0080           0
+    2528 WT1  1638 TIP3 H2   HT     0.417000        1.0080           0
+    2529 WT1  1639 TIP3 OH2  OT    -0.834000       15.9994           0
+    2530 WT1  1639 TIP3 H1   HT     0.417000        1.0080           0
+    2531 WT1  1639 TIP3 H2   HT     0.417000        1.0080           0
+    2532 WT1  1641 TIP3 OH2  OT    -0.834000       15.9994           0
+    2533 WT1  1641 TIP3 H1   HT     0.417000        1.0080           0
+    2534 WT1  1641 TIP3 H2   HT     0.417000        1.0080           0
+    2535 WT1  1642 TIP3 OH2  OT    -0.834000       15.9994           0
+    2536 WT1  1642 TIP3 H1   HT     0.417000        1.0080           0
+    2537 WT1  1642 TIP3 H2   HT     0.417000        1.0080           0
+    2538 WT1  1643 TIP3 OH2  OT    -0.834000       15.9994           0
+    2539 WT1  1643 TIP3 H1   HT     0.417000        1.0080           0
+    2540 WT1  1643 TIP3 H2   HT     0.417000        1.0080           0
+    2541 WT1  1644 TIP3 OH2  OT    -0.834000       15.9994           0
+    2542 WT1  1644 TIP3 H1   HT     0.417000        1.0080           0
+    2543 WT1  1644 TIP3 H2   HT     0.417000        1.0080           0
+    2544 WT1  1645 TIP3 OH2  OT    -0.834000       15.9994           0
+    2545 WT1  1645 TIP3 H1   HT     0.417000        1.0080           0
+    2546 WT1  1645 TIP3 H2   HT     0.417000        1.0080           0
+    2547 WT1  1646 TIP3 OH2  OT    -0.834000       15.9994           0
+    2548 WT1  1646 TIP3 H1   HT     0.417000        1.0080           0
+    2549 WT1  1646 TIP3 H2   HT     0.417000        1.0080           0
+    2550 WT1  1647 TIP3 OH2  OT    -0.834000       15.9994           0
+    2551 WT1  1647 TIP3 H1   HT     0.417000        1.0080           0
+    2552 WT1  1647 TIP3 H2   HT     0.417000        1.0080           0
+    2553 WT1  1648 TIP3 OH2  OT    -0.834000       15.9994           0
+    2554 WT1  1648 TIP3 H1   HT     0.417000        1.0080           0
+    2555 WT1  1648 TIP3 H2   HT     0.417000        1.0080           0
+    2556 WT1  1649 TIP3 OH2  OT    -0.834000       15.9994           0
+    2557 WT1  1649 TIP3 H1   HT     0.417000        1.0080           0
+    2558 WT1  1649 TIP3 H2   HT     0.417000        1.0080           0
+    2559 WT1  1651 TIP3 OH2  OT    -0.834000       15.9994           0
+    2560 WT1  1651 TIP3 H1   HT     0.417000        1.0080           0
+    2561 WT1  1651 TIP3 H2   HT     0.417000        1.0080           0
+    2562 WT1  1653 TIP3 OH2  OT    -0.834000       15.9994           0
+    2563 WT1  1653 TIP3 H1   HT     0.417000        1.0080           0
+    2564 WT1  1653 TIP3 H2   HT     0.417000        1.0080           0
+    2565 WT1  1655 TIP3 OH2  OT    -0.834000       15.9994           0
+    2566 WT1  1655 TIP3 H1   HT     0.417000        1.0080           0
+    2567 WT1  1655 TIP3 H2   HT     0.417000        1.0080           0
+    2568 WT1  1656 TIP3 OH2  OT    -0.834000       15.9994           0
+    2569 WT1  1656 TIP3 H1   HT     0.417000        1.0080           0
+    2570 WT1  1656 TIP3 H2   HT     0.417000        1.0080           0
+    2571 WT1  1658 TIP3 OH2  OT    -0.834000       15.9994           0
+    2572 WT1  1658 TIP3 H1   HT     0.417000        1.0080           0
+    2573 WT1  1658 TIP3 H2   HT     0.417000        1.0080           0
+    2574 WT1  1659 TIP3 OH2  OT    -0.834000       15.9994           0
+    2575 WT1  1659 TIP3 H1   HT     0.417000        1.0080           0
+    2576 WT1  1659 TIP3 H2   HT     0.417000        1.0080           0
+    2577 WT1  1661 TIP3 OH2  OT    -0.834000       15.9994           0
+    2578 WT1  1661 TIP3 H1   HT     0.417000        1.0080           0
+    2579 WT1  1661 TIP3 H2   HT     0.417000        1.0080           0
+    2580 WT1  1663 TIP3 OH2  OT    -0.834000       15.9994           0
+    2581 WT1  1663 TIP3 H1   HT     0.417000        1.0080           0
+    2582 WT1  1663 TIP3 H2   HT     0.417000        1.0080           0
+    2583 WT1  1664 TIP3 OH2  OT    -0.834000       15.9994           0
+    2584 WT1  1664 TIP3 H1   HT     0.417000        1.0080           0
+    2585 WT1  1664 TIP3 H2   HT     0.417000        1.0080           0
+    2586 WT1  1666 TIP3 OH2  OT    -0.834000       15.9994           0
+    2587 WT1  1666 TIP3 H1   HT     0.417000        1.0080           0
+    2588 WT1  1666 TIP3 H2   HT     0.417000        1.0080           0
+    2589 WT1  1667 TIP3 OH2  OT    -0.834000       15.9994           0
+    2590 WT1  1667 TIP3 H1   HT     0.417000        1.0080           0
+    2591 WT1  1667 TIP3 H2   HT     0.417000        1.0080           0
+    2592 WT1  1668 TIP3 OH2  OT    -0.834000       15.9994           0
+    2593 WT1  1668 TIP3 H1   HT     0.417000        1.0080           0
+    2594 WT1  1668 TIP3 H2   HT     0.417000        1.0080           0
+    2595 WT1  1670 TIP3 OH2  OT    -0.834000       15.9994           0
+    2596 WT1  1670 TIP3 H1   HT     0.417000        1.0080           0
+    2597 WT1  1670 TIP3 H2   HT     0.417000        1.0080           0
+    2598 WT1  1671 TIP3 OH2  OT    -0.834000       15.9994           0
+    2599 WT1  1671 TIP3 H1   HT     0.417000        1.0080           0
+    2600 WT1  1671 TIP3 H2   HT     0.417000        1.0080           0
+    2601 WT1  1681 TIP3 OH2  OT    -0.834000       15.9994           0
+    2602 WT1  1681 TIP3 H1   HT     0.417000        1.0080           0
+    2603 WT1  1681 TIP3 H2   HT     0.417000        1.0080           0
+    2604 WT1  1683 TIP3 OH2  OT    -0.834000       15.9994           0
+    2605 WT1  1683 TIP3 H1   HT     0.417000        1.0080           0
+    2606 WT1  1683 TIP3 H2   HT     0.417000        1.0080           0
+    2607 WT1  1686 TIP3 OH2  OT    -0.834000       15.9994           0
+    2608 WT1  1686 TIP3 H1   HT     0.417000        1.0080           0
+    2609 WT1  1686 TIP3 H2   HT     0.417000        1.0080           0
+    2610 WT1  1687 TIP3 OH2  OT    -0.834000       15.9994           0
+    2611 WT1  1687 TIP3 H1   HT     0.417000        1.0080           0
+    2612 WT1  1687 TIP3 H2   HT     0.417000        1.0080           0
+    2613 WT1  1688 TIP3 OH2  OT    -0.834000       15.9994           0
+    2614 WT1  1688 TIP3 H1   HT     0.417000        1.0080           0
+    2615 WT1  1688 TIP3 H2   HT     0.417000        1.0080           0
+    2616 WT1  1689 TIP3 OH2  OT    -0.834000       15.9994           0
+    2617 WT1  1689 TIP3 H1   HT     0.417000        1.0080           0
+    2618 WT1  1689 TIP3 H2   HT     0.417000        1.0080           0
+    2619 WT1  1691 TIP3 OH2  OT    -0.834000       15.9994           0
+    2620 WT1  1691 TIP3 H1   HT     0.417000        1.0080           0
+    2621 WT1  1691 TIP3 H2   HT     0.417000        1.0080           0
+    2622 WT1  1692 TIP3 OH2  OT    -0.834000       15.9994           0
+    2623 WT1  1692 TIP3 H1   HT     0.417000        1.0080           0
+    2624 WT1  1692 TIP3 H2   HT     0.417000        1.0080           0
+    2625 WT1  1693 TIP3 OH2  OT    -0.834000       15.9994           0
+    2626 WT1  1693 TIP3 H1   HT     0.417000        1.0080           0
+    2627 WT1  1693 TIP3 H2   HT     0.417000        1.0080           0
+    2628 WT1  1695 TIP3 OH2  OT    -0.834000       15.9994           0
+    2629 WT1  1695 TIP3 H1   HT     0.417000        1.0080           0
+    2630 WT1  1695 TIP3 H2   HT     0.417000        1.0080           0
+    2631 WT1  1701 TIP3 OH2  OT    -0.834000       15.9994           0
+    2632 WT1  1701 TIP3 H1   HT     0.417000        1.0080           0
+    2633 WT1  1701 TIP3 H2   HT     0.417000        1.0080           0
+    2634 WT1  1702 TIP3 OH2  OT    -0.834000       15.9994           0
+    2635 WT1  1702 TIP3 H1   HT     0.417000        1.0080           0
+    2636 WT1  1702 TIP3 H2   HT     0.417000        1.0080           0
+    2637 WT1  1704 TIP3 OH2  OT    -0.834000       15.9994           0
+    2638 WT1  1704 TIP3 H1   HT     0.417000        1.0080           0
+    2639 WT1  1704 TIP3 H2   HT     0.417000        1.0080           0
+    2640 WT1  1706 TIP3 OH2  OT    -0.834000       15.9994           0
+    2641 WT1  1706 TIP3 H1   HT     0.417000        1.0080           0
+    2642 WT1  1706 TIP3 H2   HT     0.417000        1.0080           0
+    2643 WT1  1707 TIP3 OH2  OT    -0.834000       15.9994           0
+    2644 WT1  1707 TIP3 H1   HT     0.417000        1.0080           0
+    2645 WT1  1707 TIP3 H2   HT     0.417000        1.0080           0
+    2646 WT1  1708 TIP3 OH2  OT    -0.834000       15.9994           0
+    2647 WT1  1708 TIP3 H1   HT     0.417000        1.0080           0
+    2648 WT1  1708 TIP3 H2   HT     0.417000        1.0080           0
+    2649 WT1  1709 TIP3 OH2  OT    -0.834000       15.9994           0
+    2650 WT1  1709 TIP3 H1   HT     0.417000        1.0080           0
+    2651 WT1  1709 TIP3 H2   HT     0.417000        1.0080           0
+    2652 WT1  1711 TIP3 OH2  OT    -0.834000       15.9994           0
+    2653 WT1  1711 TIP3 H1   HT     0.417000        1.0080           0
+    2654 WT1  1711 TIP3 H2   HT     0.417000        1.0080           0
+    2655 WT1  1713 TIP3 OH2  OT    -0.834000       15.9994           0
+    2656 WT1  1713 TIP3 H1   HT     0.417000        1.0080           0
+    2657 WT1  1713 TIP3 H2   HT     0.417000        1.0080           0
+    2658 WT1  1718 TIP3 OH2  OT    -0.834000       15.9994           0
+    2659 WT1  1718 TIP3 H1   HT     0.417000        1.0080           0
+    2660 WT1  1718 TIP3 H2   HT     0.417000        1.0080           0
+    2661 WT1  1719 TIP3 OH2  OT    -0.834000       15.9994           0
+    2662 WT1  1719 TIP3 H1   HT     0.417000        1.0080           0
+    2663 WT1  1719 TIP3 H2   HT     0.417000        1.0080           0
+    2664 WT1  1722 TIP3 OH2  OT    -0.834000       15.9994           0
+    2665 WT1  1722 TIP3 H1   HT     0.417000        1.0080           0
+    2666 WT1  1722 TIP3 H2   HT     0.417000        1.0080           0
+    2667 WT1  1723 TIP3 OH2  OT    -0.834000       15.9994           0
+    2668 WT1  1723 TIP3 H1   HT     0.417000        1.0080           0
+    2669 WT1  1723 TIP3 H2   HT     0.417000        1.0080           0
+    2670 WT1  1725 TIP3 OH2  OT    -0.834000       15.9994           0
+    2671 WT1  1725 TIP3 H1   HT     0.417000        1.0080           0
+    2672 WT1  1725 TIP3 H2   HT     0.417000        1.0080           0
+    2673 WT1  1727 TIP3 OH2  OT    -0.834000       15.9994           0
+    2674 WT1  1727 TIP3 H1   HT     0.417000        1.0080           0
+    2675 WT1  1727 TIP3 H2   HT     0.417000        1.0080           0
+    2676 WT1  1728 TIP3 OH2  OT    -0.834000       15.9994           0
+    2677 WT1  1728 TIP3 H1   HT     0.417000        1.0080           0
+    2678 WT1  1728 TIP3 H2   HT     0.417000        1.0080           0
+    2679 WT1  1729 TIP3 OH2  OT    -0.834000       15.9994           0
+    2680 WT1  1729 TIP3 H1   HT     0.417000        1.0080           0
+    2681 WT1  1729 TIP3 H2   HT     0.417000        1.0080           0
+    2682 WT1  1730 TIP3 OH2  OT    -0.834000       15.9994           0
+    2683 WT1  1730 TIP3 H1   HT     0.417000        1.0080           0
+    2684 WT1  1730 TIP3 H2   HT     0.417000        1.0080           0
+    2685 WT1  1731 TIP3 OH2  OT    -0.834000       15.9994           0
+    2686 WT1  1731 TIP3 H1   HT     0.417000        1.0080           0
+    2687 WT1  1731 TIP3 H2   HT     0.417000        1.0080           0
+    2688 WT1  1732 TIP3 OH2  OT    -0.834000       15.9994           0
+    2689 WT1  1732 TIP3 H1   HT     0.417000        1.0080           0
+    2690 WT1  1732 TIP3 H2   HT     0.417000        1.0080           0
+    2691 WT1  1733 TIP3 OH2  OT    -0.834000       15.9994           0
+    2692 WT1  1733 TIP3 H1   HT     0.417000        1.0080           0
+    2693 WT1  1733 TIP3 H2   HT     0.417000        1.0080           0
+    2694 WT1  1734 TIP3 OH2  OT    -0.834000       15.9994           0
+    2695 WT1  1734 TIP3 H1   HT     0.417000        1.0080           0
+    2696 WT1  1734 TIP3 H2   HT     0.417000        1.0080           0
+    2697 WT1  1735 TIP3 OH2  OT    -0.834000       15.9994           0
+    2698 WT1  1735 TIP3 H1   HT     0.417000        1.0080           0
+    2699 WT1  1735 TIP3 H2   HT     0.417000        1.0080           0
+    2700 WT1  1737 TIP3 OH2  OT    -0.834000       15.9994           0
+    2701 WT1  1737 TIP3 H1   HT     0.417000        1.0080           0
+    2702 WT1  1737 TIP3 H2   HT     0.417000        1.0080           0
+    2703 WT1  1738 TIP3 OH2  OT    -0.834000       15.9994           0
+    2704 WT1  1738 TIP3 H1   HT     0.417000        1.0080           0
+    2705 WT1  1738 TIP3 H2   HT     0.417000        1.0080           0
+    2706 WT1  1744 TIP3 OH2  OT    -0.834000       15.9994           0
+    2707 WT1  1744 TIP3 H1   HT     0.417000        1.0080           0
+    2708 WT1  1744 TIP3 H2   HT     0.417000        1.0080           0
+    2709 WT1  1746 TIP3 OH2  OT    -0.834000       15.9994           0
+    2710 WT1  1746 TIP3 H1   HT     0.417000        1.0080           0
+    2711 WT1  1746 TIP3 H2   HT     0.417000        1.0080           0
+    2712 WT1  1749 TIP3 OH2  OT    -0.834000       15.9994           0
+    2713 WT1  1749 TIP3 H1   HT     0.417000        1.0080           0
+    2714 WT1  1749 TIP3 H2   HT     0.417000        1.0080           0
+    2715 WT1  1750 TIP3 OH2  OT    -0.834000       15.9994           0
+    2716 WT1  1750 TIP3 H1   HT     0.417000        1.0080           0
+    2717 WT1  1750 TIP3 H2   HT     0.417000        1.0080           0
+    2718 WT1  1751 TIP3 OH2  OT    -0.834000       15.9994           0
+    2719 WT1  1751 TIP3 H1   HT     0.417000        1.0080           0
+    2720 WT1  1751 TIP3 H2   HT     0.417000        1.0080           0
+    2721 WT1  1752 TIP3 OH2  OT    -0.834000       15.9994           0
+    2722 WT1  1752 TIP3 H1   HT     0.417000        1.0080           0
+    2723 WT1  1752 TIP3 H2   HT     0.417000        1.0080           0
+    2724 WT1  1755 TIP3 OH2  OT    -0.834000       15.9994           0
+    2725 WT1  1755 TIP3 H1   HT     0.417000        1.0080           0
+    2726 WT1  1755 TIP3 H2   HT     0.417000        1.0080           0
+    2727 WT1  1757 TIP3 OH2  OT    -0.834000       15.9994           0
+    2728 WT1  1757 TIP3 H1   HT     0.417000        1.0080           0
+    2729 WT1  1757 TIP3 H2   HT     0.417000        1.0080           0
+    2730 WT1  1764 TIP3 OH2  OT    -0.834000       15.9994           0
+    2731 WT1  1764 TIP3 H1   HT     0.417000        1.0080           0
+    2732 WT1  1764 TIP3 H2   HT     0.417000        1.0080           0
+    2733 WT1  1766 TIP3 OH2  OT    -0.834000       15.9994           0
+    2734 WT1  1766 TIP3 H1   HT     0.417000        1.0080           0
+    2735 WT1  1766 TIP3 H2   HT     0.417000        1.0080           0
+    2736 WT1  1767 TIP3 OH2  OT    -0.834000       15.9994           0
+    2737 WT1  1767 TIP3 H1   HT     0.417000        1.0080           0
+    2738 WT1  1767 TIP3 H2   HT     0.417000        1.0080           0
+    2739 WT1  1769 TIP3 OH2  OT    -0.834000       15.9994           0
+    2740 WT1  1769 TIP3 H1   HT     0.417000        1.0080           0
+    2741 WT1  1769 TIP3 H2   HT     0.417000        1.0080           0
+    2742 WT1  1770 TIP3 OH2  OT    -0.834000       15.9994           0
+    2743 WT1  1770 TIP3 H1   HT     0.417000        1.0080           0
+    2744 WT1  1770 TIP3 H2   HT     0.417000        1.0080           0
+    2745 WT1  1771 TIP3 OH2  OT    -0.834000       15.9994           0
+    2746 WT1  1771 TIP3 H1   HT     0.417000        1.0080           0
+    2747 WT1  1771 TIP3 H2   HT     0.417000        1.0080           0
+    2748 WT1  1772 TIP3 OH2  OT    -0.834000       15.9994           0
+    2749 WT1  1772 TIP3 H1   HT     0.417000        1.0080           0
+    2750 WT1  1772 TIP3 H2   HT     0.417000        1.0080           0
+    2751 WT1  1773 TIP3 OH2  OT    -0.834000       15.9994           0
+    2752 WT1  1773 TIP3 H1   HT     0.417000        1.0080           0
+    2753 WT1  1773 TIP3 H2   HT     0.417000        1.0080           0
+    2754 WT1  1774 TIP3 OH2  OT    -0.834000       15.9994           0
+    2755 WT1  1774 TIP3 H1   HT     0.417000        1.0080           0
+    2756 WT1  1774 TIP3 H2   HT     0.417000        1.0080           0
+    2757 WT1  1775 TIP3 OH2  OT    -0.834000       15.9994           0
+    2758 WT1  1775 TIP3 H1   HT     0.417000        1.0080           0
+    2759 WT1  1775 TIP3 H2   HT     0.417000        1.0080           0
+    2760 WT1  1776 TIP3 OH2  OT    -0.834000       15.9994           0
+    2761 WT1  1776 TIP3 H1   HT     0.417000        1.0080           0
+    2762 WT1  1776 TIP3 H2   HT     0.417000        1.0080           0
+    2763 WT1  1777 TIP3 OH2  OT    -0.834000       15.9994           0
+    2764 WT1  1777 TIP3 H1   HT     0.417000        1.0080           0
+    2765 WT1  1777 TIP3 H2   HT     0.417000        1.0080           0
+    2766 WT1  1778 TIP3 OH2  OT    -0.834000       15.9994           0
+    2767 WT1  1778 TIP3 H1   HT     0.417000        1.0080           0
+    2768 WT1  1778 TIP3 H2   HT     0.417000        1.0080           0
+    2769 WT1  1780 TIP3 OH2  OT    -0.834000       15.9994           0
+    2770 WT1  1780 TIP3 H1   HT     0.417000        1.0080           0
+    2771 WT1  1780 TIP3 H2   HT     0.417000        1.0080           0
+    2772 WT1  1784 TIP3 OH2  OT    -0.834000       15.9994           0
+    2773 WT1  1784 TIP3 H1   HT     0.417000        1.0080           0
+    2774 WT1  1784 TIP3 H2   HT     0.417000        1.0080           0
+    2775 WT1  1785 TIP3 OH2  OT    -0.834000       15.9994           0
+    2776 WT1  1785 TIP3 H1   HT     0.417000        1.0080           0
+    2777 WT1  1785 TIP3 H2   HT     0.417000        1.0080           0
+    2778 WT1  1788 TIP3 OH2  OT    -0.834000       15.9994           0
+    2779 WT1  1788 TIP3 H1   HT     0.417000        1.0080           0
+    2780 WT1  1788 TIP3 H2   HT     0.417000        1.0080           0
+    2781 WT1  1789 TIP3 OH2  OT    -0.834000       15.9994           0
+    2782 WT1  1789 TIP3 H1   HT     0.417000        1.0080           0
+    2783 WT1  1789 TIP3 H2   HT     0.417000        1.0080           0
+    2784 WT1  1790 TIP3 OH2  OT    -0.834000       15.9994           0
+    2785 WT1  1790 TIP3 H1   HT     0.417000        1.0080           0
+    2786 WT1  1790 TIP3 H2   HT     0.417000        1.0080           0
+    2787 WT1  1791 TIP3 OH2  OT    -0.834000       15.9994           0
+    2788 WT1  1791 TIP3 H1   HT     0.417000        1.0080           0
+    2789 WT1  1791 TIP3 H2   HT     0.417000        1.0080           0
+    2790 WT1  1793 TIP3 OH2  OT    -0.834000       15.9994           0
+    2791 WT1  1793 TIP3 H1   HT     0.417000        1.0080           0
+    2792 WT1  1793 TIP3 H2   HT     0.417000        1.0080           0
+    2793 WT1  1794 TIP3 OH2  OT    -0.834000       15.9994           0
+    2794 WT1  1794 TIP3 H1   HT     0.417000        1.0080           0
+    2795 WT1  1794 TIP3 H2   HT     0.417000        1.0080           0
+    2796 WT1  1795 TIP3 OH2  OT    -0.834000       15.9994           0
+    2797 WT1  1795 TIP3 H1   HT     0.417000        1.0080           0
+    2798 WT1  1795 TIP3 H2   HT     0.417000        1.0080           0
+    2799 WT1  1796 TIP3 OH2  OT    -0.834000       15.9994           0
+    2800 WT1  1796 TIP3 H1   HT     0.417000        1.0080           0
+    2801 WT1  1796 TIP3 H2   HT     0.417000        1.0080           0
+    2802 WT1  1797 TIP3 OH2  OT    -0.834000       15.9994           0
+    2803 WT1  1797 TIP3 H1   HT     0.417000        1.0080           0
+    2804 WT1  1797 TIP3 H2   HT     0.417000        1.0080           0
+    2805 WT1  1798 TIP3 OH2  OT    -0.834000       15.9994           0
+    2806 WT1  1798 TIP3 H1   HT     0.417000        1.0080           0
+    2807 WT1  1798 TIP3 H2   HT     0.417000        1.0080           0
+    2808 WT1  1799 TIP3 OH2  OT    -0.834000       15.9994           0
+    2809 WT1  1799 TIP3 H1   HT     0.417000        1.0080           0
+    2810 WT1  1799 TIP3 H2   HT     0.417000        1.0080           0
+    2811 WT1  1808 TIP3 OH2  OT    -0.834000       15.9994           0
+    2812 WT1  1808 TIP3 H1   HT     0.417000        1.0080           0
+    2813 WT1  1808 TIP3 H2   HT     0.417000        1.0080           0
+    2814 WT1  1810 TIP3 OH2  OT    -0.834000       15.9994           0
+    2815 WT1  1810 TIP3 H1   HT     0.417000        1.0080           0
+    2816 WT1  1810 TIP3 H2   HT     0.417000        1.0080           0
+    2817 WT1  1811 TIP3 OH2  OT    -0.834000       15.9994           0
+    2818 WT1  1811 TIP3 H1   HT     0.417000        1.0080           0
+    2819 WT1  1811 TIP3 H2   HT     0.417000        1.0080           0
+    2820 WT1  1812 TIP3 OH2  OT    -0.834000       15.9994           0
+    2821 WT1  1812 TIP3 H1   HT     0.417000        1.0080           0
+    2822 WT1  1812 TIP3 H2   HT     0.417000        1.0080           0
+    2823 WT1  1813 TIP3 OH2  OT    -0.834000       15.9994           0
+    2824 WT1  1813 TIP3 H1   HT     0.417000        1.0080           0
+    2825 WT1  1813 TIP3 H2   HT     0.417000        1.0080           0
+    2826 WT1  1814 TIP3 OH2  OT    -0.834000       15.9994           0
+    2827 WT1  1814 TIP3 H1   HT     0.417000        1.0080           0
+    2828 WT1  1814 TIP3 H2   HT     0.417000        1.0080           0
+    2829 WT1  1815 TIP3 OH2  OT    -0.834000       15.9994           0
+    2830 WT1  1815 TIP3 H1   HT     0.417000        1.0080           0
+    2831 WT1  1815 TIP3 H2   HT     0.417000        1.0080           0
+    2832 WT1  1816 TIP3 OH2  OT    -0.834000       15.9994           0
+    2833 WT1  1816 TIP3 H1   HT     0.417000        1.0080           0
+    2834 WT1  1816 TIP3 H2   HT     0.417000        1.0080           0
+    2835 WT1  1817 TIP3 OH2  OT    -0.834000       15.9994           0
+    2836 WT1  1817 TIP3 H1   HT     0.417000        1.0080           0
+    2837 WT1  1817 TIP3 H2   HT     0.417000        1.0080           0
+    2838 WT1  1818 TIP3 OH2  OT    -0.834000       15.9994           0
+    2839 WT1  1818 TIP3 H1   HT     0.417000        1.0080           0
+    2840 WT1  1818 TIP3 H2   HT     0.417000        1.0080           0
+    2841 WT1  1819 TIP3 OH2  OT    -0.834000       15.9994           0
+    2842 WT1  1819 TIP3 H1   HT     0.417000        1.0080           0
+    2843 WT1  1819 TIP3 H2   HT     0.417000        1.0080           0
+    2844 WT1  1820 TIP3 OH2  OT    -0.834000       15.9994           0
+    2845 WT1  1820 TIP3 H1   HT     0.417000        1.0080           0
+    2846 WT1  1820 TIP3 H2   HT     0.417000        1.0080           0
+    2847 WT1  1821 TIP3 OH2  OT    -0.834000       15.9994           0
+    2848 WT1  1821 TIP3 H1   HT     0.417000        1.0080           0
+    2849 WT1  1821 TIP3 H2   HT     0.417000        1.0080           0
+    2850 WT1  1824 TIP3 OH2  OT    -0.834000       15.9994           0
+    2851 WT1  1824 TIP3 H1   HT     0.417000        1.0080           0
+    2852 WT1  1824 TIP3 H2   HT     0.417000        1.0080           0
+    2853 WT1  1829 TIP3 OH2  OT    -0.834000       15.9994           0
+    2854 WT1  1829 TIP3 H1   HT     0.417000        1.0080           0
+    2855 WT1  1829 TIP3 H2   HT     0.417000        1.0080           0
+    2856 WT1  1830 TIP3 OH2  OT    -0.834000       15.9994           0
+    2857 WT1  1830 TIP3 H1   HT     0.417000        1.0080           0
+    2858 WT1  1830 TIP3 H2   HT     0.417000        1.0080           0
+    2859 WT1  1831 TIP3 OH2  OT    -0.834000       15.9994           0
+    2860 WT1  1831 TIP3 H1   HT     0.417000        1.0080           0
+    2861 WT1  1831 TIP3 H2   HT     0.417000        1.0080           0
+    2862 WT1  1832 TIP3 OH2  OT    -0.834000       15.9994           0
+    2863 WT1  1832 TIP3 H1   HT     0.417000        1.0080           0
+    2864 WT1  1832 TIP3 H2   HT     0.417000        1.0080           0
+    2865 WT1  1833 TIP3 OH2  OT    -0.834000       15.9994           0
+    2866 WT1  1833 TIP3 H1   HT     0.417000        1.0080           0
+    2867 WT1  1833 TIP3 H2   HT     0.417000        1.0080           0
+    2868 WT1  1835 TIP3 OH2  OT    -0.834000       15.9994           0
+    2869 WT1  1835 TIP3 H1   HT     0.417000        1.0080           0
+    2870 WT1  1835 TIP3 H2   HT     0.417000        1.0080           0
+    2871 WT1  1836 TIP3 OH2  OT    -0.834000       15.9994           0
+    2872 WT1  1836 TIP3 H1   HT     0.417000        1.0080           0
+    2873 WT1  1836 TIP3 H2   HT     0.417000        1.0080           0
+    2874 WT1  1837 TIP3 OH2  OT    -0.834000       15.9994           0
+    2875 WT1  1837 TIP3 H1   HT     0.417000        1.0080           0
+    2876 WT1  1837 TIP3 H2   HT     0.417000        1.0080           0
+    2877 WT1  1838 TIP3 OH2  OT    -0.834000       15.9994           0
+    2878 WT1  1838 TIP3 H1   HT     0.417000        1.0080           0
+    2879 WT1  1838 TIP3 H2   HT     0.417000        1.0080           0
+    2880 WT1  1839 TIP3 OH2  OT    -0.834000       15.9994           0
+    2881 WT1  1839 TIP3 H1   HT     0.417000        1.0080           0
+    2882 WT1  1839 TIP3 H2   HT     0.417000        1.0080           0
+    2883 WT1  1840 TIP3 OH2  OT    -0.834000       15.9994           0
+    2884 WT1  1840 TIP3 H1   HT     0.417000        1.0080           0
+    2885 WT1  1840 TIP3 H2   HT     0.417000        1.0080           0
+    2886 WT1  1841 TIP3 OH2  OT    -0.834000       15.9994           0
+    2887 WT1  1841 TIP3 H1   HT     0.417000        1.0080           0
+    2888 WT1  1841 TIP3 H2   HT     0.417000        1.0080           0
+    2889 WT1  1842 TIP3 OH2  OT    -0.834000       15.9994           0
+    2890 WT1  1842 TIP3 H1   HT     0.417000        1.0080           0
+    2891 WT1  1842 TIP3 H2   HT     0.417000        1.0080           0
+    2892 WT1  1844 TIP3 OH2  OT    -0.834000       15.9994           0
+    2893 WT1  1844 TIP3 H1   HT     0.417000        1.0080           0
+    2894 WT1  1844 TIP3 H2   HT     0.417000        1.0080           0
+    2895 WT1  1847 TIP3 OH2  OT    -0.834000       15.9994           0
+    2896 WT1  1847 TIP3 H1   HT     0.417000        1.0080           0
+    2897 WT1  1847 TIP3 H2   HT     0.417000        1.0080           0
+    2898 WT1  1850 TIP3 OH2  OT    -0.834000       15.9994           0
+    2899 WT1  1850 TIP3 H1   HT     0.417000        1.0080           0
+    2900 WT1  1850 TIP3 H2   HT     0.417000        1.0080           0
+    2901 WT1  1851 TIP3 OH2  OT    -0.834000       15.9994           0
+    2902 WT1  1851 TIP3 H1   HT     0.417000        1.0080           0
+    2903 WT1  1851 TIP3 H2   HT     0.417000        1.0080           0
+    2904 WT1  1852 TIP3 OH2  OT    -0.834000       15.9994           0
+    2905 WT1  1852 TIP3 H1   HT     0.417000        1.0080           0
+    2906 WT1  1852 TIP3 H2   HT     0.417000        1.0080           0
+    2907 WT1  1853 TIP3 OH2  OT    -0.834000       15.9994           0
+    2908 WT1  1853 TIP3 H1   HT     0.417000        1.0080           0
+    2909 WT1  1853 TIP3 H2   HT     0.417000        1.0080           0
+    2910 WT1  1854 TIP3 OH2  OT    -0.834000       15.9994           0
+    2911 WT1  1854 TIP3 H1   HT     0.417000        1.0080           0
+    2912 WT1  1854 TIP3 H2   HT     0.417000        1.0080           0
+    2913 WT1  1856 TIP3 OH2  OT    -0.834000       15.9994           0
+    2914 WT1  1856 TIP3 H1   HT     0.417000        1.0080           0
+    2915 WT1  1856 TIP3 H2   HT     0.417000        1.0080           0
+    2916 WT1  1857 TIP3 OH2  OT    -0.834000       15.9994           0
+    2917 WT1  1857 TIP3 H1   HT     0.417000        1.0080           0
+    2918 WT1  1857 TIP3 H2   HT     0.417000        1.0080           0
+    2919 WT1  1858 TIP3 OH2  OT    -0.834000       15.9994           0
+    2920 WT1  1858 TIP3 H1   HT     0.417000        1.0080           0
+    2921 WT1  1858 TIP3 H2   HT     0.417000        1.0080           0
+    2922 WT1  1859 TIP3 OH2  OT    -0.834000       15.9994           0
+    2923 WT1  1859 TIP3 H1   HT     0.417000        1.0080           0
+    2924 WT1  1859 TIP3 H2   HT     0.417000        1.0080           0
+    2925 WT1  1860 TIP3 OH2  OT    -0.834000       15.9994           0
+    2926 WT1  1860 TIP3 H1   HT     0.417000        1.0080           0
+    2927 WT1  1860 TIP3 H2   HT     0.417000        1.0080           0
+    2928 WT1  1862 TIP3 OH2  OT    -0.834000       15.9994           0
+    2929 WT1  1862 TIP3 H1   HT     0.417000        1.0080           0
+    2930 WT1  1862 TIP3 H2   HT     0.417000        1.0080           0
+    2931 WT1  1864 TIP3 OH2  OT    -0.834000       15.9994           0
+    2932 WT1  1864 TIP3 H1   HT     0.417000        1.0080           0
+    2933 WT1  1864 TIP3 H2   HT     0.417000        1.0080           0
+    2934 WT1  1866 TIP3 OH2  OT    -0.834000       15.9994           0
+    2935 WT1  1866 TIP3 H1   HT     0.417000        1.0080           0
+    2936 WT1  1866 TIP3 H2   HT     0.417000        1.0080           0
+    2937 WT1  1870 TIP3 OH2  OT    -0.834000       15.9994           0
+    2938 WT1  1870 TIP3 H1   HT     0.417000        1.0080           0
+    2939 WT1  1870 TIP3 H2   HT     0.417000        1.0080           0
+    2940 WT1  1871 TIP3 OH2  OT    -0.834000       15.9994           0
+    2941 WT1  1871 TIP3 H1   HT     0.417000        1.0080           0
+    2942 WT1  1871 TIP3 H2   HT     0.417000        1.0080           0
+    2943 WT1  1872 TIP3 OH2  OT    -0.834000       15.9994           0
+    2944 WT1  1872 TIP3 H1   HT     0.417000        1.0080           0
+    2945 WT1  1872 TIP3 H2   HT     0.417000        1.0080           0
+    2946 WT1  1873 TIP3 OH2  OT    -0.834000       15.9994           0
+    2947 WT1  1873 TIP3 H1   HT     0.417000        1.0080           0
+    2948 WT1  1873 TIP3 H2   HT     0.417000        1.0080           0
+    2949 WT1  1874 TIP3 OH2  OT    -0.834000       15.9994           0
+    2950 WT1  1874 TIP3 H1   HT     0.417000        1.0080           0
+    2951 WT1  1874 TIP3 H2   HT     0.417000        1.0080           0
+    2952 WT1  1875 TIP3 OH2  OT    -0.834000       15.9994           0
+    2953 WT1  1875 TIP3 H1   HT     0.417000        1.0080           0
+    2954 WT1  1875 TIP3 H2   HT     0.417000        1.0080           0
+    2955 WT1  1876 TIP3 OH2  OT    -0.834000       15.9994           0
+    2956 WT1  1876 TIP3 H1   HT     0.417000        1.0080           0
+    2957 WT1  1876 TIP3 H2   HT     0.417000        1.0080           0
+    2958 WT1  1878 TIP3 OH2  OT    -0.834000       15.9994           0
+    2959 WT1  1878 TIP3 H1   HT     0.417000        1.0080           0
+    2960 WT1  1878 TIP3 H2   HT     0.417000        1.0080           0
+    2961 WT1  1879 TIP3 OH2  OT    -0.834000       15.9994           0
+    2962 WT1  1879 TIP3 H1   HT     0.417000        1.0080           0
+    2963 WT1  1879 TIP3 H2   HT     0.417000        1.0080           0
+    2964 WT1  1880 TIP3 OH2  OT    -0.834000       15.9994           0
+    2965 WT1  1880 TIP3 H1   HT     0.417000        1.0080           0
+    2966 WT1  1880 TIP3 H2   HT     0.417000        1.0080           0
+    2967 WT1  1881 TIP3 OH2  OT    -0.834000       15.9994           0
+    2968 WT1  1881 TIP3 H1   HT     0.417000        1.0080           0
+    2969 WT1  1881 TIP3 H2   HT     0.417000        1.0080           0
+    2970 WT1  1882 TIP3 OH2  OT    -0.834000       15.9994           0
+    2971 WT1  1882 TIP3 H1   HT     0.417000        1.0080           0
+    2972 WT1  1882 TIP3 H2   HT     0.417000        1.0080           0
+    2973 WT1  1883 TIP3 OH2  OT    -0.834000       15.9994           0
+    2974 WT1  1883 TIP3 H1   HT     0.417000        1.0080           0
+    2975 WT1  1883 TIP3 H2   HT     0.417000        1.0080           0
+    2976 WT1  1885 TIP3 OH2  OT    -0.834000       15.9994           0
+    2977 WT1  1885 TIP3 H1   HT     0.417000        1.0080           0
+    2978 WT1  1885 TIP3 H2   HT     0.417000        1.0080           0
+    2979 WT1  1891 TIP3 OH2  OT    -0.834000       15.9994           0
+    2980 WT1  1891 TIP3 H1   HT     0.417000        1.0080           0
+    2981 WT1  1891 TIP3 H2   HT     0.417000        1.0080           0
+    2982 WT1  1892 TIP3 OH2  OT    -0.834000       15.9994           0
+    2983 WT1  1892 TIP3 H1   HT     0.417000        1.0080           0
+    2984 WT1  1892 TIP3 H2   HT     0.417000        1.0080           0
+    2985 WT1  1894 TIP3 OH2  OT    -0.834000       15.9994           0
+    2986 WT1  1894 TIP3 H1   HT     0.417000        1.0080           0
+    2987 WT1  1894 TIP3 H2   HT     0.417000        1.0080           0
+    2988 WT1  1895 TIP3 OH2  OT    -0.834000       15.9994           0
+    2989 WT1  1895 TIP3 H1   HT     0.417000        1.0080           0
+    2990 WT1  1895 TIP3 H2   HT     0.417000        1.0080           0
+    2991 WT1  1896 TIP3 OH2  OT    -0.834000       15.9994           0
+    2992 WT1  1896 TIP3 H1   HT     0.417000        1.0080           0
+    2993 WT1  1896 TIP3 H2   HT     0.417000        1.0080           0
+    2994 WT1  1897 TIP3 OH2  OT    -0.834000       15.9994           0
+    2995 WT1  1897 TIP3 H1   HT     0.417000        1.0080           0
+    2996 WT1  1897 TIP3 H2   HT     0.417000        1.0080           0
+    2997 WT1  1898 TIP3 OH2  OT    -0.834000       15.9994           0
+    2998 WT1  1898 TIP3 H1   HT     0.417000        1.0080           0
+    2999 WT1  1898 TIP3 H2   HT     0.417000        1.0080           0
+    3000 WT1  1899 TIP3 OH2  OT    -0.834000       15.9994           0
+    3001 WT1  1899 TIP3 H1   HT     0.417000        1.0080           0
+    3002 WT1  1899 TIP3 H2   HT     0.417000        1.0080           0
+    3003 WT1  1900 TIP3 OH2  OT    -0.834000       15.9994           0
+    3004 WT1  1900 TIP3 H1   HT     0.417000        1.0080           0
+    3005 WT1  1900 TIP3 H2   HT     0.417000        1.0080           0
+    3006 WT1  1901 TIP3 OH2  OT    -0.834000       15.9994           0
+    3007 WT1  1901 TIP3 H1   HT     0.417000        1.0080           0
+    3008 WT1  1901 TIP3 H2   HT     0.417000        1.0080           0
+    3009 WT1  1902 TIP3 OH2  OT    -0.834000       15.9994           0
+    3010 WT1  1902 TIP3 H1   HT     0.417000        1.0080           0
+    3011 WT1  1902 TIP3 H2   HT     0.417000        1.0080           0
+    3012 WT1  1906 TIP3 OH2  OT    -0.834000       15.9994           0
+    3013 WT1  1906 TIP3 H1   HT     0.417000        1.0080           0
+    3014 WT1  1906 TIP3 H2   HT     0.417000        1.0080           0
+    3015 WT1  1907 TIP3 OH2  OT    -0.834000       15.9994           0
+    3016 WT1  1907 TIP3 H1   HT     0.417000        1.0080           0
+    3017 WT1  1907 TIP3 H2   HT     0.417000        1.0080           0
+    3018 WT1  1911 TIP3 OH2  OT    -0.834000       15.9994           0
+    3019 WT1  1911 TIP3 H1   HT     0.417000        1.0080           0
+    3020 WT1  1911 TIP3 H2   HT     0.417000        1.0080           0
+    3021 WT1  1912 TIP3 OH2  OT    -0.834000       15.9994           0
+    3022 WT1  1912 TIP3 H1   HT     0.417000        1.0080           0
+    3023 WT1  1912 TIP3 H2   HT     0.417000        1.0080           0
+    3024 WT1  1913 TIP3 OH2  OT    -0.834000       15.9994           0
+    3025 WT1  1913 TIP3 H1   HT     0.417000        1.0080           0
+    3026 WT1  1913 TIP3 H2   HT     0.417000        1.0080           0
+    3027 WT1  1914 TIP3 OH2  OT    -0.834000       15.9994           0
+    3028 WT1  1914 TIP3 H1   HT     0.417000        1.0080           0
+    3029 WT1  1914 TIP3 H2   HT     0.417000        1.0080           0
+    3030 WT1  1915 TIP3 OH2  OT    -0.834000       15.9994           0
+    3031 WT1  1915 TIP3 H1   HT     0.417000        1.0080           0
+    3032 WT1  1915 TIP3 H2   HT     0.417000        1.0080           0
+    3033 WT1  1916 TIP3 OH2  OT    -0.834000       15.9994           0
+    3034 WT1  1916 TIP3 H1   HT     0.417000        1.0080           0
+    3035 WT1  1916 TIP3 H2   HT     0.417000        1.0080           0
+    3036 WT1  1918 TIP3 OH2  OT    -0.834000       15.9994           0
+    3037 WT1  1918 TIP3 H1   HT     0.417000        1.0080           0
+    3038 WT1  1918 TIP3 H2   HT     0.417000        1.0080           0
+    3039 WT1  1919 TIP3 OH2  OT    -0.834000       15.9994           0
+    3040 WT1  1919 TIP3 H1   HT     0.417000        1.0080           0
+    3041 WT1  1919 TIP3 H2   HT     0.417000        1.0080           0
+    3042 WT1  1920 TIP3 OH2  OT    -0.834000       15.9994           0
+    3043 WT1  1920 TIP3 H1   HT     0.417000        1.0080           0
+    3044 WT1  1920 TIP3 H2   HT     0.417000        1.0080           0
+    3045 WT1  1921 TIP3 OH2  OT    -0.834000       15.9994           0
+    3046 WT1  1921 TIP3 H1   HT     0.417000        1.0080           0
+    3047 WT1  1921 TIP3 H2   HT     0.417000        1.0080           0
+    3048 WT1  1922 TIP3 OH2  OT    -0.834000       15.9994           0
+    3049 WT1  1922 TIP3 H1   HT     0.417000        1.0080           0
+    3050 WT1  1922 TIP3 H2   HT     0.417000        1.0080           0
+    3051 WT1  1923 TIP3 OH2  OT    -0.834000       15.9994           0
+    3052 WT1  1923 TIP3 H1   HT     0.417000        1.0080           0
+    3053 WT1  1923 TIP3 H2   HT     0.417000        1.0080           0
+    3054 WT1  1924 TIP3 OH2  OT    -0.834000       15.9994           0
+    3055 WT1  1924 TIP3 H1   HT     0.417000        1.0080           0
+    3056 WT1  1924 TIP3 H2   HT     0.417000        1.0080           0
+    3057 WT1  1925 TIP3 OH2  OT    -0.834000       15.9994           0
+    3058 WT1  1925 TIP3 H1   HT     0.417000        1.0080           0
+    3059 WT1  1925 TIP3 H2   HT     0.417000        1.0080           0
+    3060 WT1  1926 TIP3 OH2  OT    -0.834000       15.9994           0
+    3061 WT1  1926 TIP3 H1   HT     0.417000        1.0080           0
+    3062 WT1  1926 TIP3 H2   HT     0.417000        1.0080           0
+    3063 WT1  1934 TIP3 OH2  OT    -0.834000       15.9994           0
+    3064 WT1  1934 TIP3 H1   HT     0.417000        1.0080           0
+    3065 WT1  1934 TIP3 H2   HT     0.417000        1.0080           0
+    3066 WT1  1935 TIP3 OH2  OT    -0.834000       15.9994           0
+    3067 WT1  1935 TIP3 H1   HT     0.417000        1.0080           0
+    3068 WT1  1935 TIP3 H2   HT     0.417000        1.0080           0
+    3069 WT1  1936 TIP3 OH2  OT    -0.834000       15.9994           0
+    3070 WT1  1936 TIP3 H1   HT     0.417000        1.0080           0
+    3071 WT1  1936 TIP3 H2   HT     0.417000        1.0080           0
+    3072 WT1  1937 TIP3 OH2  OT    -0.834000       15.9994           0
+    3073 WT1  1937 TIP3 H1   HT     0.417000        1.0080           0
+    3074 WT1  1937 TIP3 H2   HT     0.417000        1.0080           0
+    3075 WT1  1938 TIP3 OH2  OT    -0.834000       15.9994           0
+    3076 WT1  1938 TIP3 H1   HT     0.417000        1.0080           0
+    3077 WT1  1938 TIP3 H2   HT     0.417000        1.0080           0
+    3078 WT1  1939 TIP3 OH2  OT    -0.834000       15.9994           0
+    3079 WT1  1939 TIP3 H1   HT     0.417000        1.0080           0
+    3080 WT1  1939 TIP3 H2   HT     0.417000        1.0080           0
+    3081 WT1  1940 TIP3 OH2  OT    -0.834000       15.9994           0
+    3082 WT1  1940 TIP3 H1   HT     0.417000        1.0080           0
+    3083 WT1  1940 TIP3 H2   HT     0.417000        1.0080           0
+    3084 WT1  1942 TIP3 OH2  OT    -0.834000       15.9994           0
+    3085 WT1  1942 TIP3 H1   HT     0.417000        1.0080           0
+    3086 WT1  1942 TIP3 H2   HT     0.417000        1.0080           0
+    3087 WT1  1943 TIP3 OH2  OT    -0.834000       15.9994           0
+    3088 WT1  1943 TIP3 H1   HT     0.417000        1.0080           0
+    3089 WT1  1943 TIP3 H2   HT     0.417000        1.0080           0
+    3090 WT1  1944 TIP3 OH2  OT    -0.834000       15.9994           0
+    3091 WT1  1944 TIP3 H1   HT     0.417000        1.0080           0
+    3092 WT1  1944 TIP3 H2   HT     0.417000        1.0080           0
+    3093 WT1  1945 TIP3 OH2  OT    -0.834000       15.9994           0
+    3094 WT1  1945 TIP3 H1   HT     0.417000        1.0080           0
+    3095 WT1  1945 TIP3 H2   HT     0.417000        1.0080           0
+    3096 WT1  1946 TIP3 OH2  OT    -0.834000       15.9994           0
+    3097 WT1  1946 TIP3 H1   HT     0.417000        1.0080           0
+    3098 WT1  1946 TIP3 H2   HT     0.417000        1.0080           0
+    3099 WT1  1947 TIP3 OH2  OT    -0.834000       15.9994           0
+    3100 WT1  1947 TIP3 H1   HT     0.417000        1.0080           0
+    3101 WT1  1947 TIP3 H2   HT     0.417000        1.0080           0
+    3102 WT1  1948 TIP3 OH2  OT    -0.834000       15.9994           0
+    3103 WT1  1948 TIP3 H1   HT     0.417000        1.0080           0
+    3104 WT1  1948 TIP3 H2   HT     0.417000        1.0080           0
+    3105 WT1  1949 TIP3 OH2  OT    -0.834000       15.9994           0
+    3106 WT1  1949 TIP3 H1   HT     0.417000        1.0080           0
+    3107 WT1  1949 TIP3 H2   HT     0.417000        1.0080           0
+    3108 WT1  1950 TIP3 OH2  OT    -0.834000       15.9994           0
+    3109 WT1  1950 TIP3 H1   HT     0.417000        1.0080           0
+    3110 WT1  1950 TIP3 H2   HT     0.417000        1.0080           0
+    3111 WT1  1952 TIP3 OH2  OT    -0.834000       15.9994           0
+    3112 WT1  1952 TIP3 H1   HT     0.417000        1.0080           0
+    3113 WT1  1952 TIP3 H2   HT     0.417000        1.0080           0
+    3114 WT1  1953 TIP3 OH2  OT    -0.834000       15.9994           0
+    3115 WT1  1953 TIP3 H1   HT     0.417000        1.0080           0
+    3116 WT1  1953 TIP3 H2   HT     0.417000        1.0080           0
+    3117 WT1  1954 TIP3 OH2  OT    -0.834000       15.9994           0
+    3118 WT1  1954 TIP3 H1   HT     0.417000        1.0080           0
+    3119 WT1  1954 TIP3 H2   HT     0.417000        1.0080           0
+    3120 WT1  1955 TIP3 OH2  OT    -0.834000       15.9994           0
+    3121 WT1  1955 TIP3 H1   HT     0.417000        1.0080           0
+    3122 WT1  1955 TIP3 H2   HT     0.417000        1.0080           0
+    3123 WT1  1960 TIP3 OH2  OT    -0.834000       15.9994           0
+    3124 WT1  1960 TIP3 H1   HT     0.417000        1.0080           0
+    3125 WT1  1960 TIP3 H2   HT     0.417000        1.0080           0
+    3126 WT1  1961 TIP3 OH2  OT    -0.834000       15.9994           0
+    3127 WT1  1961 TIP3 H1   HT     0.417000        1.0080           0
+    3128 WT1  1961 TIP3 H2   HT     0.417000        1.0080           0
+    3129 WT1  1963 TIP3 OH2  OT    -0.834000       15.9994           0
+    3130 WT1  1963 TIP3 H1   HT     0.417000        1.0080           0
+    3131 WT1  1963 TIP3 H2   HT     0.417000        1.0080           0
+    3132 WT1  1965 TIP3 OH2  OT    -0.834000       15.9994           0
+    3133 WT1  1965 TIP3 H1   HT     0.417000        1.0080           0
+    3134 WT1  1965 TIP3 H2   HT     0.417000        1.0080           0
+    3135 WT1  1966 TIP3 OH2  OT    -0.834000       15.9994           0
+    3136 WT1  1966 TIP3 H1   HT     0.417000        1.0080           0
+    3137 WT1  1966 TIP3 H2   HT     0.417000        1.0080           0
+    3138 WT1  1967 TIP3 OH2  OT    -0.834000       15.9994           0
+    3139 WT1  1967 TIP3 H1   HT     0.417000        1.0080           0
+    3140 WT1  1967 TIP3 H2   HT     0.417000        1.0080           0
+    3141 WT1  1968 TIP3 OH2  OT    -0.834000       15.9994           0
+    3142 WT1  1968 TIP3 H1   HT     0.417000        1.0080           0
+    3143 WT1  1968 TIP3 H2   HT     0.417000        1.0080           0
+    3144 WT1  1969 TIP3 OH2  OT    -0.834000       15.9994           0
+    3145 WT1  1969 TIP3 H1   HT     0.417000        1.0080           0
+    3146 WT1  1969 TIP3 H2   HT     0.417000        1.0080           0
+    3147 WT1  1976 TIP3 OH2  OT    -0.834000       15.9994           0
+    3148 WT1  1976 TIP3 H1   HT     0.417000        1.0080           0
+    3149 WT1  1976 TIP3 H2   HT     0.417000        1.0080           0
+    3150 WT1  1977 TIP3 OH2  OT    -0.834000       15.9994           0
+    3151 WT1  1977 TIP3 H1   HT     0.417000        1.0080           0
+    3152 WT1  1977 TIP3 H2   HT     0.417000        1.0080           0
+    3153 WT1  1978 TIP3 OH2  OT    -0.834000       15.9994           0
+    3154 WT1  1978 TIP3 H1   HT     0.417000        1.0080           0
+    3155 WT1  1978 TIP3 H2   HT     0.417000        1.0080           0
+    3156 WT1  1980 TIP3 OH2  OT    -0.834000       15.9994           0
+    3157 WT1  1980 TIP3 H1   HT     0.417000        1.0080           0
+    3158 WT1  1980 TIP3 H2   HT     0.417000        1.0080           0
+    3159 WT1  1981 TIP3 OH2  OT    -0.834000       15.9994           0
+    3160 WT1  1981 TIP3 H1   HT     0.417000        1.0080           0
+    3161 WT1  1981 TIP3 H2   HT     0.417000        1.0080           0
+    3162 WT1  1982 TIP3 OH2  OT    -0.834000       15.9994           0
+    3163 WT1  1982 TIP3 H1   HT     0.417000        1.0080           0
+    3164 WT1  1982 TIP3 H2   HT     0.417000        1.0080           0
+    3165 WT1  1984 TIP3 OH2  OT    -0.834000       15.9994           0
+    3166 WT1  1984 TIP3 H1   HT     0.417000        1.0080           0
+    3167 WT1  1984 TIP3 H2   HT     0.417000        1.0080           0
+    3168 WT1  1986 TIP3 OH2  OT    -0.834000       15.9994           0
+    3169 WT1  1986 TIP3 H1   HT     0.417000        1.0080           0
+    3170 WT1  1986 TIP3 H2   HT     0.417000        1.0080           0
+    3171 WT1  1988 TIP3 OH2  OT    -0.834000       15.9994           0
+    3172 WT1  1988 TIP3 H1   HT     0.417000        1.0080           0
+    3173 WT1  1988 TIP3 H2   HT     0.417000        1.0080           0
+    3174 WT1  1989 TIP3 OH2  OT    -0.834000       15.9994           0
+    3175 WT1  1989 TIP3 H1   HT     0.417000        1.0080           0
+    3176 WT1  1989 TIP3 H2   HT     0.417000        1.0080           0
+    3177 WT1  1993 TIP3 OH2  OT    -0.834000       15.9994           0
+    3178 WT1  1993 TIP3 H1   HT     0.417000        1.0080           0
+    3179 WT1  1993 TIP3 H2   HT     0.417000        1.0080           0
+    3180 WT1  1994 TIP3 OH2  OT    -0.834000       15.9994           0
+    3181 WT1  1994 TIP3 H1   HT     0.417000        1.0080           0
+    3182 WT1  1994 TIP3 H2   HT     0.417000        1.0080           0
+    3183 WT1  1998 TIP3 OH2  OT    -0.834000       15.9994           0
+    3184 WT1  1998 TIP3 H1   HT     0.417000        1.0080           0
+    3185 WT1  1998 TIP3 H2   HT     0.417000        1.0080           0
+    3186 WT1  1999 TIP3 OH2  OT    -0.834000       15.9994           0
+    3187 WT1  1999 TIP3 H1   HT     0.417000        1.0080           0
+    3188 WT1  1999 TIP3 H2   HT     0.417000        1.0080           0
+    3189 WT1  2000 TIP3 OH2  OT    -0.834000       15.9994           0
+    3190 WT1  2000 TIP3 H1   HT     0.417000        1.0080           0
+    3191 WT1  2000 TIP3 H2   HT     0.417000        1.0080           0
+    3192 WT1  2001 TIP3 OH2  OT    -0.834000       15.9994           0
+    3193 WT1  2001 TIP3 H1   HT     0.417000        1.0080           0
+    3194 WT1  2001 TIP3 H2   HT     0.417000        1.0080           0
+    3195 WT1  2002 TIP3 OH2  OT    -0.834000       15.9994           0
+    3196 WT1  2002 TIP3 H1   HT     0.417000        1.0080           0
+    3197 WT1  2002 TIP3 H2   HT     0.417000        1.0080           0
+    3198 WT1  2003 TIP3 OH2  OT    -0.834000       15.9994           0
+    3199 WT1  2003 TIP3 H1   HT     0.417000        1.0080           0
+    3200 WT1  2003 TIP3 H2   HT     0.417000        1.0080           0
+    3201 WT1  2005 TIP3 OH2  OT    -0.834000       15.9994           0
+    3202 WT1  2005 TIP3 H1   HT     0.417000        1.0080           0
+    3203 WT1  2005 TIP3 H2   HT     0.417000        1.0080           0
+    3204 WT1  2007 TIP3 OH2  OT    -0.834000       15.9994           0
+    3205 WT1  2007 TIP3 H1   HT     0.417000        1.0080           0
+    3206 WT1  2007 TIP3 H2   HT     0.417000        1.0080           0
+    3207 WT1  2009 TIP3 OH2  OT    -0.834000       15.9994           0
+    3208 WT1  2009 TIP3 H1   HT     0.417000        1.0080           0
+    3209 WT1  2009 TIP3 H2   HT     0.417000        1.0080           0
+    3210 WT1  2011 TIP3 OH2  OT    -0.834000       15.9994           0
+    3211 WT1  2011 TIP3 H1   HT     0.417000        1.0080           0
+    3212 WT1  2011 TIP3 H2   HT     0.417000        1.0080           0
+    3213 WT1  2014 TIP3 OH2  OT    -0.834000       15.9994           0
+    3214 WT1  2014 TIP3 H1   HT     0.417000        1.0080           0
+    3215 WT1  2014 TIP3 H2   HT     0.417000        1.0080           0
+    3216 WT1  2016 TIP3 OH2  OT    -0.834000       15.9994           0
+    3217 WT1  2016 TIP3 H1   HT     0.417000        1.0080           0
+    3218 WT1  2016 TIP3 H2   HT     0.417000        1.0080           0
+    3219 WT1  2018 TIP3 OH2  OT    -0.834000       15.9994           0
+    3220 WT1  2018 TIP3 H1   HT     0.417000        1.0080           0
+    3221 WT1  2018 TIP3 H2   HT     0.417000        1.0080           0
+    3222 WT1  2021 TIP3 OH2  OT    -0.834000       15.9994           0
+    3223 WT1  2021 TIP3 H1   HT     0.417000        1.0080           0
+    3224 WT1  2021 TIP3 H2   HT     0.417000        1.0080           0
+    3225 WT1  2022 TIP3 OH2  OT    -0.834000       15.9994           0
+    3226 WT1  2022 TIP3 H1   HT     0.417000        1.0080           0
+    3227 WT1  2022 TIP3 H2   HT     0.417000        1.0080           0
+    3228 WT1  2023 TIP3 OH2  OT    -0.834000       15.9994           0
+    3229 WT1  2023 TIP3 H1   HT     0.417000        1.0080           0
+    3230 WT1  2023 TIP3 H2   HT     0.417000        1.0080           0
+    3231 WT1  2024 TIP3 OH2  OT    -0.834000       15.9994           0
+    3232 WT1  2024 TIP3 H1   HT     0.417000        1.0080           0
+    3233 WT1  2024 TIP3 H2   HT     0.417000        1.0080           0
+    3234 WT1  2025 TIP3 OH2  OT    -0.834000       15.9994           0
+    3235 WT1  2025 TIP3 H1   HT     0.417000        1.0080           0
+    3236 WT1  2025 TIP3 H2   HT     0.417000        1.0080           0
+    3237 WT1  2026 TIP3 OH2  OT    -0.834000       15.9994           0
+    3238 WT1  2026 TIP3 H1   HT     0.417000        1.0080           0
+    3239 WT1  2026 TIP3 H2   HT     0.417000        1.0080           0
+    3240 WT1  2027 TIP3 OH2  OT    -0.834000       15.9994           0
+    3241 WT1  2027 TIP3 H1   HT     0.417000        1.0080           0
+    3242 WT1  2027 TIP3 H2   HT     0.417000        1.0080           0
+    3243 WT1  2028 TIP3 OH2  OT    -0.834000       15.9994           0
+    3244 WT1  2028 TIP3 H1   HT     0.417000        1.0080           0
+    3245 WT1  2028 TIP3 H2   HT     0.417000        1.0080           0
+    3246 WT1  2029 TIP3 OH2  OT    -0.834000       15.9994           0
+    3247 WT1  2029 TIP3 H1   HT     0.417000        1.0080           0
+    3248 WT1  2029 TIP3 H2   HT     0.417000        1.0080           0
+    3249 WT1  2031 TIP3 OH2  OT    -0.834000       15.9994           0
+    3250 WT1  2031 TIP3 H1   HT     0.417000        1.0080           0
+    3251 WT1  2031 TIP3 H2   HT     0.417000        1.0080           0
+    3252 WT1  2032 TIP3 OH2  OT    -0.834000       15.9994           0
+    3253 WT1  2032 TIP3 H1   HT     0.417000        1.0080           0
+    3254 WT1  2032 TIP3 H2   HT     0.417000        1.0080           0
+    3255 WT1  2037 TIP3 OH2  OT    -0.834000       15.9994           0
+    3256 WT1  2037 TIP3 H1   HT     0.417000        1.0080           0
+    3257 WT1  2037 TIP3 H2   HT     0.417000        1.0080           0
+    3258 WT1  2038 TIP3 OH2  OT    -0.834000       15.9994           0
+    3259 WT1  2038 TIP3 H1   HT     0.417000        1.0080           0
+    3260 WT1  2038 TIP3 H2   HT     0.417000        1.0080           0
+    3261 WT1  2039 TIP3 OH2  OT    -0.834000       15.9994           0
+    3262 WT1  2039 TIP3 H1   HT     0.417000        1.0080           0
+    3263 WT1  2039 TIP3 H2   HT     0.417000        1.0080           0
+    3264 WT1  2040 TIP3 OH2  OT    -0.834000       15.9994           0
+    3265 WT1  2040 TIP3 H1   HT     0.417000        1.0080           0
+    3266 WT1  2040 TIP3 H2   HT     0.417000        1.0080           0
+    3267 WT1  2041 TIP3 OH2  OT    -0.834000       15.9994           0
+    3268 WT1  2041 TIP3 H1   HT     0.417000        1.0080           0
+    3269 WT1  2041 TIP3 H2   HT     0.417000        1.0080           0
+    3270 WT1  2043 TIP3 OH2  OT    -0.834000       15.9994           0
+    3271 WT1  2043 TIP3 H1   HT     0.417000        1.0080           0
+    3272 WT1  2043 TIP3 H2   HT     0.417000        1.0080           0
+    3273 WT1  2046 TIP3 OH2  OT    -0.834000       15.9994           0
+    3274 WT1  2046 TIP3 H1   HT     0.417000        1.0080           0
+    3275 WT1  2046 TIP3 H2   HT     0.417000        1.0080           0
+    3276 WT1  2047 TIP3 OH2  OT    -0.834000       15.9994           0
+    3277 WT1  2047 TIP3 H1   HT     0.417000        1.0080           0
+    3278 WT1  2047 TIP3 H2   HT     0.417000        1.0080           0
+    3279 WT1  2048 TIP3 OH2  OT    -0.834000       15.9994           0
+    3280 WT1  2048 TIP3 H1   HT     0.417000        1.0080           0
+    3281 WT1  2048 TIP3 H2   HT     0.417000        1.0080           0
+    3282 WT1  2049 TIP3 OH2  OT    -0.834000       15.9994           0
+    3283 WT1  2049 TIP3 H1   HT     0.417000        1.0080           0
+    3284 WT1  2049 TIP3 H2   HT     0.417000        1.0080           0
+    3285 WT1  2050 TIP3 OH2  OT    -0.834000       15.9994           0
+    3286 WT1  2050 TIP3 H1   HT     0.417000        1.0080           0
+    3287 WT1  2050 TIP3 H2   HT     0.417000        1.0080           0
+    3288 WT1  2052 TIP3 OH2  OT    -0.834000       15.9994           0
+    3289 WT1  2052 TIP3 H1   HT     0.417000        1.0080           0
+    3290 WT1  2052 TIP3 H2   HT     0.417000        1.0080           0
+    3291 WT1  2053 TIP3 OH2  OT    -0.834000       15.9994           0
+    3292 WT1  2053 TIP3 H1   HT     0.417000        1.0080           0
+    3293 WT1  2053 TIP3 H2   HT     0.417000        1.0080           0
+    3294 WT1  2060 TIP3 OH2  OT    -0.834000       15.9994           0
+    3295 WT1  2060 TIP3 H1   HT     0.417000        1.0080           0
+    3296 WT1  2060 TIP3 H2   HT     0.417000        1.0080           0
+    3297 WT1  2061 TIP3 OH2  OT    -0.834000       15.9994           0
+    3298 WT1  2061 TIP3 H1   HT     0.417000        1.0080           0
+    3299 WT1  2061 TIP3 H2   HT     0.417000        1.0080           0
+    3300 WT1  2063 TIP3 OH2  OT    -0.834000       15.9994           0
+    3301 WT1  2063 TIP3 H1   HT     0.417000        1.0080           0
+    3302 WT1  2063 TIP3 H2   HT     0.417000        1.0080           0
+    3303 WT1  2064 TIP3 OH2  OT    -0.834000       15.9994           0
+    3304 WT1  2064 TIP3 H1   HT     0.417000        1.0080           0
+    3305 WT1  2064 TIP3 H2   HT     0.417000        1.0080           0
+    3306 WT1  2065 TIP3 OH2  OT    -0.834000       15.9994           0
+    3307 WT1  2065 TIP3 H1   HT     0.417000        1.0080           0
+    3308 WT1  2065 TIP3 H2   HT     0.417000        1.0080           0
+    3309 WT1  2066 TIP3 OH2  OT    -0.834000       15.9994           0
+    3310 WT1  2066 TIP3 H1   HT     0.417000        1.0080           0
+    3311 WT1  2066 TIP3 H2   HT     0.417000        1.0080           0
+    3312 WT1  2067 TIP3 OH2  OT    -0.834000       15.9994           0
+    3313 WT1  2067 TIP3 H1   HT     0.417000        1.0080           0
+    3314 WT1  2067 TIP3 H2   HT     0.417000        1.0080           0
+    3315 WT1  2068 TIP3 OH2  OT    -0.834000       15.9994           0
+    3316 WT1  2068 TIP3 H1   HT     0.417000        1.0080           0
+    3317 WT1  2068 TIP3 H2   HT     0.417000        1.0080           0
+    3318 WT1  2069 TIP3 OH2  OT    -0.834000       15.9994           0
+    3319 WT1  2069 TIP3 H1   HT     0.417000        1.0080           0
+    3320 WT1  2069 TIP3 H2   HT     0.417000        1.0080           0
+    3321 WT1  2070 TIP3 OH2  OT    -0.834000       15.9994           0
+    3322 WT1  2070 TIP3 H1   HT     0.417000        1.0080           0
+    3323 WT1  2070 TIP3 H2   HT     0.417000        1.0080           0
+    3324 WT1  2072 TIP3 OH2  OT    -0.834000       15.9994           0
+    3325 WT1  2072 TIP3 H1   HT     0.417000        1.0080           0
+    3326 WT1  2072 TIP3 H2   HT     0.417000        1.0080           0
+    3327 WT1  2073 TIP3 OH2  OT    -0.834000       15.9994           0
+    3328 WT1  2073 TIP3 H1   HT     0.417000        1.0080           0
+    3329 WT1  2073 TIP3 H2   HT     0.417000        1.0080           0
+    3330 WT1  2079 TIP3 OH2  OT    -0.834000       15.9994           0
+    3331 WT1  2079 TIP3 H1   HT     0.417000        1.0080           0
+    3332 WT1  2079 TIP3 H2   HT     0.417000        1.0080           0
+    3333 WT1  2081 TIP3 OH2  OT    -0.834000       15.9994           0
+    3334 WT1  2081 TIP3 H1   HT     0.417000        1.0080           0
+    3335 WT1  2081 TIP3 H2   HT     0.417000        1.0080           0
+    3336 WT1  2082 TIP3 OH2  OT    -0.834000       15.9994           0
+    3337 WT1  2082 TIP3 H1   HT     0.417000        1.0080           0
+    3338 WT1  2082 TIP3 H2   HT     0.417000        1.0080           0
+    3339 WT1  2083 TIP3 OH2  OT    -0.834000       15.9994           0
+    3340 WT1  2083 TIP3 H1   HT     0.417000        1.0080           0
+    3341 WT1  2083 TIP3 H2   HT     0.417000        1.0080           0
+    3342 WT1  2084 TIP3 OH2  OT    -0.834000       15.9994           0
+    3343 WT1  2084 TIP3 H1   HT     0.417000        1.0080           0
+    3344 WT1  2084 TIP3 H2   HT     0.417000        1.0080           0
+    3345 WT1  2087 TIP3 OH2  OT    -0.834000       15.9994           0
+    3346 WT1  2087 TIP3 H1   HT     0.417000        1.0080           0
+    3347 WT1  2087 TIP3 H2   HT     0.417000        1.0080           0
+    3348 WT1  2088 TIP3 OH2  OT    -0.834000       15.9994           0
+    3349 WT1  2088 TIP3 H1   HT     0.417000        1.0080           0
+    3350 WT1  2088 TIP3 H2   HT     0.417000        1.0080           0
+    3351 WT1  2089 TIP3 OH2  OT    -0.834000       15.9994           0
+    3352 WT1  2089 TIP3 H1   HT     0.417000        1.0080           0
+    3353 WT1  2089 TIP3 H2   HT     0.417000        1.0080           0
+    3354 WT1  2090 TIP3 OH2  OT    -0.834000       15.9994           0
+    3355 WT1  2090 TIP3 H1   HT     0.417000        1.0080           0
+    3356 WT1  2090 TIP3 H2   HT     0.417000        1.0080           0
+    3357 WT1  2092 TIP3 OH2  OT    -0.834000       15.9994           0
+    3358 WT1  2092 TIP3 H1   HT     0.417000        1.0080           0
+    3359 WT1  2092 TIP3 H2   HT     0.417000        1.0080           0
+    3360 WT1  2093 TIP3 OH2  OT    -0.834000       15.9994           0
+    3361 WT1  2093 TIP3 H1   HT     0.417000        1.0080           0
+    3362 WT1  2093 TIP3 H2   HT     0.417000        1.0080           0
+    3363 WT1  2095 TIP3 OH2  OT    -0.834000       15.9994           0
+    3364 WT1  2095 TIP3 H1   HT     0.417000        1.0080           0
+    3365 WT1  2095 TIP3 H2   HT     0.417000        1.0080           0
+    3366 WT1  2098 TIP3 OH2  OT    -0.834000       15.9994           0
+    3367 WT1  2098 TIP3 H1   HT     0.417000        1.0080           0
+    3368 WT1  2098 TIP3 H2   HT     0.417000        1.0080           0
+    3369 WT1  2102 TIP3 OH2  OT    -0.834000       15.9994           0
+    3370 WT1  2102 TIP3 H1   HT     0.417000        1.0080           0
+    3371 WT1  2102 TIP3 H2   HT     0.417000        1.0080           0
+    3372 WT1  2103 TIP3 OH2  OT    -0.834000       15.9994           0
+    3373 WT1  2103 TIP3 H1   HT     0.417000        1.0080           0
+    3374 WT1  2103 TIP3 H2   HT     0.417000        1.0080           0
+    3375 WT1  2104 TIP3 OH2  OT    -0.834000       15.9994           0
+    3376 WT1  2104 TIP3 H1   HT     0.417000        1.0080           0
+    3377 WT1  2104 TIP3 H2   HT     0.417000        1.0080           0
+    3378 WT1  2105 TIP3 OH2  OT    -0.834000       15.9994           0
+    3379 WT1  2105 TIP3 H1   HT     0.417000        1.0080           0
+    3380 WT1  2105 TIP3 H2   HT     0.417000        1.0080           0
+    3381 WT1  2106 TIP3 OH2  OT    -0.834000       15.9994           0
+    3382 WT1  2106 TIP3 H1   HT     0.417000        1.0080           0
+    3383 WT1  2106 TIP3 H2   HT     0.417000        1.0080           0
+    3384 WT1  2107 TIP3 OH2  OT    -0.834000       15.9994           0
+    3385 WT1  2107 TIP3 H1   HT     0.417000        1.0080           0
+    3386 WT1  2107 TIP3 H2   HT     0.417000        1.0080           0
+    3387 WT1  2108 TIP3 OH2  OT    -0.834000       15.9994           0
+    3388 WT1  2108 TIP3 H1   HT     0.417000        1.0080           0
+    3389 WT1  2108 TIP3 H2   HT     0.417000        1.0080           0
+    3390 WT1  2109 TIP3 OH2  OT    -0.834000       15.9994           0
+    3391 WT1  2109 TIP3 H1   HT     0.417000        1.0080           0
+    3392 WT1  2109 TIP3 H2   HT     0.417000        1.0080           0
+    3393 WT1  2110 TIP3 OH2  OT    -0.834000       15.9994           0
+    3394 WT1  2110 TIP3 H1   HT     0.417000        1.0080           0
+    3395 WT1  2110 TIP3 H2   HT     0.417000        1.0080           0
+    3396 WT1  2111 TIP3 OH2  OT    -0.834000       15.9994           0
+    3397 WT1  2111 TIP3 H1   HT     0.417000        1.0080           0
+    3398 WT1  2111 TIP3 H2   HT     0.417000        1.0080           0
+    3399 WT1  2112 TIP3 OH2  OT    -0.834000       15.9994           0
+    3400 WT1  2112 TIP3 H1   HT     0.417000        1.0080           0
+    3401 WT1  2112 TIP3 H2   HT     0.417000        1.0080           0
+    3402 WT1  2116 TIP3 OH2  OT    -0.834000       15.9994           0
+    3403 WT1  2116 TIP3 H1   HT     0.417000        1.0080           0
+    3404 WT1  2116 TIP3 H2   HT     0.417000        1.0080           0
+    3405 WT1  2122 TIP3 OH2  OT    -0.834000       15.9994           0
+    3406 WT1  2122 TIP3 H1   HT     0.417000        1.0080           0
+    3407 WT1  2122 TIP3 H2   HT     0.417000        1.0080           0
+    3408 WT1  2123 TIP3 OH2  OT    -0.834000       15.9994           0
+    3409 WT1  2123 TIP3 H1   HT     0.417000        1.0080           0
+    3410 WT1  2123 TIP3 H2   HT     0.417000        1.0080           0
+    3411 WT1  2124 TIP3 OH2  OT    -0.834000       15.9994           0
+    3412 WT1  2124 TIP3 H1   HT     0.417000        1.0080           0
+    3413 WT1  2124 TIP3 H2   HT     0.417000        1.0080           0
+    3414 WT1  2125 TIP3 OH2  OT    -0.834000       15.9994           0
+    3415 WT1  2125 TIP3 H1   HT     0.417000        1.0080           0
+    3416 WT1  2125 TIP3 H2   HT     0.417000        1.0080           0
+    3417 WT1  2126 TIP3 OH2  OT    -0.834000       15.9994           0
+    3418 WT1  2126 TIP3 H1   HT     0.417000        1.0080           0
+    3419 WT1  2126 TIP3 H2   HT     0.417000        1.0080           0
+    3420 WT1  2127 TIP3 OH2  OT    -0.834000       15.9994           0
+    3421 WT1  2127 TIP3 H1   HT     0.417000        1.0080           0
+    3422 WT1  2127 TIP3 H2   HT     0.417000        1.0080           0
+    3423 WT1  2128 TIP3 OH2  OT    -0.834000       15.9994           0
+    3424 WT1  2128 TIP3 H1   HT     0.417000        1.0080           0
+    3425 WT1  2128 TIP3 H2   HT     0.417000        1.0080           0
+    3426 WT1  2129 TIP3 OH2  OT    -0.834000       15.9994           0
+    3427 WT1  2129 TIP3 H1   HT     0.417000        1.0080           0
+    3428 WT1  2129 TIP3 H2   HT     0.417000        1.0080           0
+    3429 WT1  2131 TIP3 OH2  OT    -0.834000       15.9994           0
+    3430 WT1  2131 TIP3 H1   HT     0.417000        1.0080           0
+    3431 WT1  2131 TIP3 H2   HT     0.417000        1.0080           0
+    3432 WT1  2132 TIP3 OH2  OT    -0.834000       15.9994           0
+    3433 WT1  2132 TIP3 H1   HT     0.417000        1.0080           0
+    3434 WT1  2132 TIP3 H2   HT     0.417000        1.0080           0
+    3435 WT1  2133 TIP3 OH2  OT    -0.834000       15.9994           0
+    3436 WT1  2133 TIP3 H1   HT     0.417000        1.0080           0
+    3437 WT1  2133 TIP3 H2   HT     0.417000        1.0080           0
+    3438 WT1  2135 TIP3 OH2  OT    -0.834000       15.9994           0
+    3439 WT1  2135 TIP3 H1   HT     0.417000        1.0080           0
+    3440 WT1  2135 TIP3 H2   HT     0.417000        1.0080           0
+    3441 WT1  2136 TIP3 OH2  OT    -0.834000       15.9994           0
+    3442 WT1  2136 TIP3 H1   HT     0.417000        1.0080           0
+    3443 WT1  2136 TIP3 H2   HT     0.417000        1.0080           0
+    3444 WT1  2138 TIP3 OH2  OT    -0.834000       15.9994           0
+    3445 WT1  2138 TIP3 H1   HT     0.417000        1.0080           0
+    3446 WT1  2138 TIP3 H2   HT     0.417000        1.0080           0
+    3447 WT1  2143 TIP3 OH2  OT    -0.834000       15.9994           0
+    3448 WT1  2143 TIP3 H1   HT     0.417000        1.0080           0
+    3449 WT1  2143 TIP3 H2   HT     0.417000        1.0080           0
+    3450 WT1  2146 TIP3 OH2  OT    -0.834000       15.9994           0
+    3451 WT1  2146 TIP3 H1   HT     0.417000        1.0080           0
+    3452 WT1  2146 TIP3 H2   HT     0.417000        1.0080           0
+    3453 WT1  2147 TIP3 OH2  OT    -0.834000       15.9994           0
+    3454 WT1  2147 TIP3 H1   HT     0.417000        1.0080           0
+    3455 WT1  2147 TIP3 H2   HT     0.417000        1.0080           0
+    3456 WT1  2148 TIP3 OH2  OT    -0.834000       15.9994           0
+    3457 WT1  2148 TIP3 H1   HT     0.417000        1.0080           0
+    3458 WT1  2148 TIP3 H2   HT     0.417000        1.0080           0
+    3459 WT1  2150 TIP3 OH2  OT    -0.834000       15.9994           0
+    3460 WT1  2150 TIP3 H1   HT     0.417000        1.0080           0
+    3461 WT1  2150 TIP3 H2   HT     0.417000        1.0080           0
+    3462 WT1  2151 TIP3 OH2  OT    -0.834000       15.9994           0
+    3463 WT1  2151 TIP3 H1   HT     0.417000        1.0080           0
+    3464 WT1  2151 TIP3 H2   HT     0.417000        1.0080           0
+    3465 WT1  2152 TIP3 OH2  OT    -0.834000       15.9994           0
+    3466 WT1  2152 TIP3 H1   HT     0.417000        1.0080           0
+    3467 WT1  2152 TIP3 H2   HT     0.417000        1.0080           0
+    3468 WT1  2153 TIP3 OH2  OT    -0.834000       15.9994           0
+    3469 WT1  2153 TIP3 H1   HT     0.417000        1.0080           0
+    3470 WT1  2153 TIP3 H2   HT     0.417000        1.0080           0
+    3471 WT1  2154 TIP3 OH2  OT    -0.834000       15.9994           0
+    3472 WT1  2154 TIP3 H1   HT     0.417000        1.0080           0
+    3473 WT1  2154 TIP3 H2   HT     0.417000        1.0080           0
+    3474 WT1  2155 TIP3 OH2  OT    -0.834000       15.9994           0
+    3475 WT1  2155 TIP3 H1   HT     0.417000        1.0080           0
+    3476 WT1  2155 TIP3 H2   HT     0.417000        1.0080           0
+    3477 WT1  2156 TIP3 OH2  OT    -0.834000       15.9994           0
+    3478 WT1  2156 TIP3 H1   HT     0.417000        1.0080           0
+    3479 WT1  2156 TIP3 H2   HT     0.417000        1.0080           0
+    3480 WT1  2158 TIP3 OH2  OT    -0.834000       15.9994           0
+    3481 WT1  2158 TIP3 H1   HT     0.417000        1.0080           0
+    3482 WT1  2158 TIP3 H2   HT     0.417000        1.0080           0
+    3483 WT1  2163 TIP3 OH2  OT    -0.834000       15.9994           0
+    3484 WT1  2163 TIP3 H1   HT     0.417000        1.0080           0
+    3485 WT1  2163 TIP3 H2   HT     0.417000        1.0080           0
+    3486 WT1  2165 TIP3 OH2  OT    -0.834000       15.9994           0
+    3487 WT1  2165 TIP3 H1   HT     0.417000        1.0080           0
+    3488 WT1  2165 TIP3 H2   HT     0.417000        1.0080           0
+    3489 WT1  2166 TIP3 OH2  OT    -0.834000       15.9994           0
+    3490 WT1  2166 TIP3 H1   HT     0.417000        1.0080           0
+    3491 WT1  2166 TIP3 H2   HT     0.417000        1.0080           0
+    3492 WT1  2167 TIP3 OH2  OT    -0.834000       15.9994           0
+    3493 WT1  2167 TIP3 H1   HT     0.417000        1.0080           0
+    3494 WT1  2167 TIP3 H2   HT     0.417000        1.0080           0
+    3495 WT1  2168 TIP3 OH2  OT    -0.834000       15.9994           0
+    3496 WT1  2168 TIP3 H1   HT     0.417000        1.0080           0
+    3497 WT1  2168 TIP3 H2   HT     0.417000        1.0080           0
+    3498 WT1  2169 TIP3 OH2  OT    -0.834000       15.9994           0
+    3499 WT1  2169 TIP3 H1   HT     0.417000        1.0080           0
+    3500 WT1  2169 TIP3 H2   HT     0.417000        1.0080           0
+    3501 WT1  2170 TIP3 OH2  OT    -0.834000       15.9994           0
+    3502 WT1  2170 TIP3 H1   HT     0.417000        1.0080           0
+    3503 WT1  2170 TIP3 H2   HT     0.417000        1.0080           0
+    3504 WT1  2171 TIP3 OH2  OT    -0.834000       15.9994           0
+    3505 WT1  2171 TIP3 H1   HT     0.417000        1.0080           0
+    3506 WT1  2171 TIP3 H2   HT     0.417000        1.0080           0
+    3507 WT1  2172 TIP3 OH2  OT    -0.834000       15.9994           0
+    3508 WT1  2172 TIP3 H1   HT     0.417000        1.0080           0
+    3509 WT1  2172 TIP3 H2   HT     0.417000        1.0080           0
+    3510 WT1  2173 TIP3 OH2  OT    -0.834000       15.9994           0
+    3511 WT1  2173 TIP3 H1   HT     0.417000        1.0080           0
+    3512 WT1  2173 TIP3 H2   HT     0.417000        1.0080           0
+    3513 WT1  2174 TIP3 OH2  OT    -0.834000       15.9994           0
+    3514 WT1  2174 TIP3 H1   HT     0.417000        1.0080           0
+    3515 WT1  2174 TIP3 H2   HT     0.417000        1.0080           0
+    3516 WT1  2176 TIP3 OH2  OT    -0.834000       15.9994           0
+    3517 WT1  2176 TIP3 H1   HT     0.417000        1.0080           0
+    3518 WT1  2176 TIP3 H2   HT     0.417000        1.0080           0
+    3519 WT1  2177 TIP3 OH2  OT    -0.834000       15.9994           0
+    3520 WT1  2177 TIP3 H1   HT     0.417000        1.0080           0
+    3521 WT1  2177 TIP3 H2   HT     0.417000        1.0080           0
+    3522 WT1  2178 TIP3 OH2  OT    -0.834000       15.9994           0
+    3523 WT1  2178 TIP3 H1   HT     0.417000        1.0080           0
+    3524 WT1  2178 TIP3 H2   HT     0.417000        1.0080           0
+    3525 WT1  2183 TIP3 OH2  OT    -0.834000       15.9994           0
+    3526 WT1  2183 TIP3 H1   HT     0.417000        1.0080           0
+    3527 WT1  2183 TIP3 H2   HT     0.417000        1.0080           0
+    3528 WT1  2185 TIP3 OH2  OT    -0.834000       15.9994           0
+    3529 WT1  2185 TIP3 H1   HT     0.417000        1.0080           0
+    3530 WT1  2185 TIP3 H2   HT     0.417000        1.0080           0
+    3531 WT1  2186 TIP3 OH2  OT    -0.834000       15.9994           0
+    3532 WT1  2186 TIP3 H1   HT     0.417000        1.0080           0
+    3533 WT1  2186 TIP3 H2   HT     0.417000        1.0080           0
+    3534 WT1  2187 TIP3 OH2  OT    -0.834000       15.9994           0
+    3535 WT1  2187 TIP3 H1   HT     0.417000        1.0080           0
+    3536 WT1  2187 TIP3 H2   HT     0.417000        1.0080           0
+    3537 WT1  2188 TIP3 OH2  OT    -0.834000       15.9994           0
+    3538 WT1  2188 TIP3 H1   HT     0.417000        1.0080           0
+    3539 WT1  2188 TIP3 H2   HT     0.417000        1.0080           0
+    3540 WT1  2189 TIP3 OH2  OT    -0.834000       15.9994           0
+    3541 WT1  2189 TIP3 H1   HT     0.417000        1.0080           0
+    3542 WT1  2189 TIP3 H2   HT     0.417000        1.0080           0
+    3543 WT1  2190 TIP3 OH2  OT    -0.834000       15.9994           0
+    3544 WT1  2190 TIP3 H1   HT     0.417000        1.0080           0
+    3545 WT1  2190 TIP3 H2   HT     0.417000        1.0080           0
+    3546 WT1  2193 TIP3 OH2  OT    -0.834000       15.9994           0
+    3547 WT1  2193 TIP3 H1   HT     0.417000        1.0080           0
+    3548 WT1  2193 TIP3 H2   HT     0.417000        1.0080           0
+    3549 WT1  2194 TIP3 OH2  OT    -0.834000       15.9994           0
+    3550 WT1  2194 TIP3 H1   HT     0.417000        1.0080           0
+    3551 WT1  2194 TIP3 H2   HT     0.417000        1.0080           0
+    3552 WT1  2195 TIP3 OH2  OT    -0.834000       15.9994           0
+    3553 WT1  2195 TIP3 H1   HT     0.417000        1.0080           0
+    3554 WT1  2195 TIP3 H2   HT     0.417000        1.0080           0
+    3555 WT1  2197 TIP3 OH2  OT    -0.834000       15.9994           0
+    3556 WT1  2197 TIP3 H1   HT     0.417000        1.0080           0
+    3557 WT1  2197 TIP3 H2   HT     0.417000        1.0080           0
+    3558 WT1  2198 TIP3 OH2  OT    -0.834000       15.9994           0
+    3559 WT1  2198 TIP3 H1   HT     0.417000        1.0080           0
+    3560 WT1  2198 TIP3 H2   HT     0.417000        1.0080           0
+    3561 WT1  2200 TIP3 OH2  OT    -0.834000       15.9994           0
+    3562 WT1  2200 TIP3 H1   HT     0.417000        1.0080           0
+    3563 WT1  2200 TIP3 H2   HT     0.417000        1.0080           0
+    3564 WT1  2204 TIP3 OH2  OT    -0.834000       15.9994           0
+    3565 WT1  2204 TIP3 H1   HT     0.417000        1.0080           0
+    3566 WT1  2204 TIP3 H2   HT     0.417000        1.0080           0
+    3567 WT1  2205 TIP3 OH2  OT    -0.834000       15.9994           0
+    3568 WT1  2205 TIP3 H1   HT     0.417000        1.0080           0
+    3569 WT1  2205 TIP3 H2   HT     0.417000        1.0080           0
+    3570 WT1  2206 TIP3 OH2  OT    -0.834000       15.9994           0
+    3571 WT1  2206 TIP3 H1   HT     0.417000        1.0080           0
+    3572 WT1  2206 TIP3 H2   HT     0.417000        1.0080           0
+    3573 WT1  2207 TIP3 OH2  OT    -0.834000       15.9994           0
+    3574 WT1  2207 TIP3 H1   HT     0.417000        1.0080           0
+    3575 WT1  2207 TIP3 H2   HT     0.417000        1.0080           0
+    3576 WT1  2208 TIP3 OH2  OT    -0.834000       15.9994           0
+    3577 WT1  2208 TIP3 H1   HT     0.417000        1.0080           0
+    3578 WT1  2208 TIP3 H2   HT     0.417000        1.0080           0
+    3579 WT1  2209 TIP3 OH2  OT    -0.834000       15.9994           0
+    3580 WT1  2209 TIP3 H1   HT     0.417000        1.0080           0
+    3581 WT1  2209 TIP3 H2   HT     0.417000        1.0080           0
+    3582 WT1  2210 TIP3 OH2  OT    -0.834000       15.9994           0
+    3583 WT1  2210 TIP3 H1   HT     0.417000        1.0080           0
+    3584 WT1  2210 TIP3 H2   HT     0.417000        1.0080           0
+    3585 WT1  2211 TIP3 OH2  OT    -0.834000       15.9994           0
+    3586 WT1  2211 TIP3 H1   HT     0.417000        1.0080           0
+    3587 WT1  2211 TIP3 H2   HT     0.417000        1.0080           0
+    3588 WT1  2212 TIP3 OH2  OT    -0.834000       15.9994           0
+    3589 WT1  2212 TIP3 H1   HT     0.417000        1.0080           0
+    3590 WT1  2212 TIP3 H2   HT     0.417000        1.0080           0
+    3591 WT1  2213 TIP3 OH2  OT    -0.834000       15.9994           0
+    3592 WT1  2213 TIP3 H1   HT     0.417000        1.0080           0
+    3593 WT1  2213 TIP3 H2   HT     0.417000        1.0080           0
+    3594 WT1  2214 TIP3 OH2  OT    -0.834000       15.9994           0
+    3595 WT1  2214 TIP3 H1   HT     0.417000        1.0080           0
+    3596 WT1  2214 TIP3 H2   HT     0.417000        1.0080           0
+    3597 WT1  2215 TIP3 OH2  OT    -0.834000       15.9994           0
+    3598 WT1  2215 TIP3 H1   HT     0.417000        1.0080           0
+    3599 WT1  2215 TIP3 H2   HT     0.417000        1.0080           0
+    3600 WT1  2216 TIP3 OH2  OT    -0.834000       15.9994           0
+    3601 WT1  2216 TIP3 H1   HT     0.417000        1.0080           0
+    3602 WT1  2216 TIP3 H2   HT     0.417000        1.0080           0
+    3603 WT1  2217 TIP3 OH2  OT    -0.834000       15.9994           0
+    3604 WT1  2217 TIP3 H1   HT     0.417000        1.0080           0
+    3605 WT1  2217 TIP3 H2   HT     0.417000        1.0080           0
+    3606 WT1  2219 TIP3 OH2  OT    -0.834000       15.9994           0
+    3607 WT1  2219 TIP3 H1   HT     0.417000        1.0080           0
+    3608 WT1  2219 TIP3 H2   HT     0.417000        1.0080           0
+    3609 WT1  2220 TIP3 OH2  OT    -0.834000       15.9994           0
+    3610 WT1  2220 TIP3 H1   HT     0.417000        1.0080           0
+    3611 WT1  2220 TIP3 H2   HT     0.417000        1.0080           0
+    3612 WT1  2227 TIP3 OH2  OT    -0.834000       15.9994           0
+    3613 WT1  2227 TIP3 H1   HT     0.417000        1.0080           0
+    3614 WT1  2227 TIP3 H2   HT     0.417000        1.0080           0
+    3615 WT1  2228 TIP3 OH2  OT    -0.834000       15.9994           0
+    3616 WT1  2228 TIP3 H1   HT     0.417000        1.0080           0
+    3617 WT1  2228 TIP3 H2   HT     0.417000        1.0080           0
+    3618 WT1  2229 TIP3 OH2  OT    -0.834000       15.9994           0
+    3619 WT1  2229 TIP3 H1   HT     0.417000        1.0080           0
+    3620 WT1  2229 TIP3 H2   HT     0.417000        1.0080           0
+    3621 WT1  2231 TIP3 OH2  OT    -0.834000       15.9994           0
+    3622 WT1  2231 TIP3 H1   HT     0.417000        1.0080           0
+    3623 WT1  2231 TIP3 H2   HT     0.417000        1.0080           0
+    3624 WT1  2232 TIP3 OH2  OT    -0.834000       15.9994           0
+    3625 WT1  2232 TIP3 H1   HT     0.417000        1.0080           0
+    3626 WT1  2232 TIP3 H2   HT     0.417000        1.0080           0
+    3627 WT1  2234 TIP3 OH2  OT    -0.834000       15.9994           0
+    3628 WT1  2234 TIP3 H1   HT     0.417000        1.0080           0
+    3629 WT1  2234 TIP3 H2   HT     0.417000        1.0080           0
+    3630 WT1  2235 TIP3 OH2  OT    -0.834000       15.9994           0
+    3631 WT1  2235 TIP3 H1   HT     0.417000        1.0080           0
+    3632 WT1  2235 TIP3 H2   HT     0.417000        1.0080           0
+    3633 WT1  2236 TIP3 OH2  OT    -0.834000       15.9994           0
+    3634 WT1  2236 TIP3 H1   HT     0.417000        1.0080           0
+    3635 WT1  2236 TIP3 H2   HT     0.417000        1.0080           0
+    3636 WT1  2237 TIP3 OH2  OT    -0.834000       15.9994           0
+    3637 WT1  2237 TIP3 H1   HT     0.417000        1.0080           0
+    3638 WT1  2237 TIP3 H2   HT     0.417000        1.0080           0
+    3639 WT1  2238 TIP3 OH2  OT    -0.834000       15.9994           0
+    3640 WT1  2238 TIP3 H1   HT     0.417000        1.0080           0
+    3641 WT1  2238 TIP3 H2   HT     0.417000        1.0080           0
+    3642 WT1  2239 TIP3 OH2  OT    -0.834000       15.9994           0
+    3643 WT1  2239 TIP3 H1   HT     0.417000        1.0080           0
+    3644 WT1  2239 TIP3 H2   HT     0.417000        1.0080           0
+    3645 WT1  2240 TIP3 OH2  OT    -0.834000       15.9994           0
+    3646 WT1  2240 TIP3 H1   HT     0.417000        1.0080           0
+    3647 WT1  2240 TIP3 H2   HT     0.417000        1.0080           0
+    3648 WT1  2241 TIP3 OH2  OT    -0.834000       15.9994           0
+    3649 WT1  2241 TIP3 H1   HT     0.417000        1.0080           0
+    3650 WT1  2241 TIP3 H2   HT     0.417000        1.0080           0
+    3651 WT1  2244 TIP3 OH2  OT    -0.834000       15.9994           0
+    3652 WT1  2244 TIP3 H1   HT     0.417000        1.0080           0
+    3653 WT1  2244 TIP3 H2   HT     0.417000        1.0080           0
+    3654 WT1  2250 TIP3 OH2  OT    -0.834000       15.9994           0
+    3655 WT1  2250 TIP3 H1   HT     0.417000        1.0080           0
+    3656 WT1  2250 TIP3 H2   HT     0.417000        1.0080           0
+    3657 WT1  2251 TIP3 OH2  OT    -0.834000       15.9994           0
+    3658 WT1  2251 TIP3 H1   HT     0.417000        1.0080           0
+    3659 WT1  2251 TIP3 H2   HT     0.417000        1.0080           0
+    3660 WT1  2252 TIP3 OH2  OT    -0.834000       15.9994           0
+    3661 WT1  2252 TIP3 H1   HT     0.417000        1.0080           0
+    3662 WT1  2252 TIP3 H2   HT     0.417000        1.0080           0
+    3663 WT1  2253 TIP3 OH2  OT    -0.834000       15.9994           0
+    3664 WT1  2253 TIP3 H1   HT     0.417000        1.0080           0
+    3665 WT1  2253 TIP3 H2   HT     0.417000        1.0080           0
+    3666 WT1  2254 TIP3 OH2  OT    -0.834000       15.9994           0
+    3667 WT1  2254 TIP3 H1   HT     0.417000        1.0080           0
+    3668 WT1  2254 TIP3 H2   HT     0.417000        1.0080           0
+    3669 WT1  2256 TIP3 OH2  OT    -0.834000       15.9994           0
+    3670 WT1  2256 TIP3 H1   HT     0.417000        1.0080           0
+    3671 WT1  2256 TIP3 H2   HT     0.417000        1.0080           0
+    3672 WT1  2257 TIP3 OH2  OT    -0.834000       15.9994           0
+    3673 WT1  2257 TIP3 H1   HT     0.417000        1.0080           0
+    3674 WT1  2257 TIP3 H2   HT     0.417000        1.0080           0
+    3675 WT1  2258 TIP3 OH2  OT    -0.834000       15.9994           0
+    3676 WT1  2258 TIP3 H1   HT     0.417000        1.0080           0
+    3677 WT1  2258 TIP3 H2   HT     0.417000        1.0080           0
+    3678 WT1  2259 TIP3 OH2  OT    -0.834000       15.9994           0
+    3679 WT1  2259 TIP3 H1   HT     0.417000        1.0080           0
+    3680 WT1  2259 TIP3 H2   HT     0.417000        1.0080           0
+    3681 WT1  2260 TIP3 OH2  OT    -0.834000       15.9994           0
+    3682 WT1  2260 TIP3 H1   HT     0.417000        1.0080           0
+    3683 WT1  2260 TIP3 H2   HT     0.417000        1.0080           0
+    3684 WT1  2261 TIP3 OH2  OT    -0.834000       15.9994           0
+    3685 WT1  2261 TIP3 H1   HT     0.417000        1.0080           0
+    3686 WT1  2261 TIP3 H2   HT     0.417000        1.0080           0
+    3687 WT1  2269 TIP3 OH2  OT    -0.834000       15.9994           0
+    3688 WT1  2269 TIP3 H1   HT     0.417000        1.0080           0
+    3689 WT1  2269 TIP3 H2   HT     0.417000        1.0080           0
+    3690 WT1  2270 TIP3 OH2  OT    -0.834000       15.9994           0
+    3691 WT1  2270 TIP3 H1   HT     0.417000        1.0080           0
+    3692 WT1  2270 TIP3 H2   HT     0.417000        1.0080           0
+    3693 WT1  2271 TIP3 OH2  OT    -0.834000       15.9994           0
+    3694 WT1  2271 TIP3 H1   HT     0.417000        1.0080           0
+    3695 WT1  2271 TIP3 H2   HT     0.417000        1.0080           0
+    3696 WT1  2272 TIP3 OH2  OT    -0.834000       15.9994           0
+    3697 WT1  2272 TIP3 H1   HT     0.417000        1.0080           0
+    3698 WT1  2272 TIP3 H2   HT     0.417000        1.0080           0
+    3699 WT1  2273 TIP3 OH2  OT    -0.834000       15.9994           0
+    3700 WT1  2273 TIP3 H1   HT     0.417000        1.0080           0
+    3701 WT1  2273 TIP3 H2   HT     0.417000        1.0080           0
+    3702 WT1  2274 TIP3 OH2  OT    -0.834000       15.9994           0
+    3703 WT1  2274 TIP3 H1   HT     0.417000        1.0080           0
+    3704 WT1  2274 TIP3 H2   HT     0.417000        1.0080           0
+    3705 WT1  2275 TIP3 OH2  OT    -0.834000       15.9994           0
+    3706 WT1  2275 TIP3 H1   HT     0.417000        1.0080           0
+    3707 WT1  2275 TIP3 H2   HT     0.417000        1.0080           0
+    3708 WT1  2277 TIP3 OH2  OT    -0.834000       15.9994           0
+    3709 WT1  2277 TIP3 H1   HT     0.417000        1.0080           0
+    3710 WT1  2277 TIP3 H2   HT     0.417000        1.0080           0
+    3711 WT1  2278 TIP3 OH2  OT    -0.834000       15.9994           0
+    3712 WT1  2278 TIP3 H1   HT     0.417000        1.0080           0
+    3713 WT1  2278 TIP3 H2   HT     0.417000        1.0080           0
+    3714 WT1  2280 TIP3 OH2  OT    -0.834000       15.9994           0
+    3715 WT1  2280 TIP3 H1   HT     0.417000        1.0080           0
+    3716 WT1  2280 TIP3 H2   HT     0.417000        1.0080           0
+    3717 WT1  2281 TIP3 OH2  OT    -0.834000       15.9994           0
+    3718 WT1  2281 TIP3 H1   HT     0.417000        1.0080           0
+    3719 WT1  2281 TIP3 H2   HT     0.417000        1.0080           0
+    3720 WT1  2282 TIP3 OH2  OT    -0.834000       15.9994           0
+    3721 WT1  2282 TIP3 H1   HT     0.417000        1.0080           0
+    3722 WT1  2282 TIP3 H2   HT     0.417000        1.0080           0
+    3723 WT1  2283 TIP3 OH2  OT    -0.834000       15.9994           0
+    3724 WT1  2283 TIP3 H1   HT     0.417000        1.0080           0
+    3725 WT1  2283 TIP3 H2   HT     0.417000        1.0080           0
+    3726 WT1  2284 TIP3 OH2  OT    -0.834000       15.9994           0
+    3727 WT1  2284 TIP3 H1   HT     0.417000        1.0080           0
+    3728 WT1  2284 TIP3 H2   HT     0.417000        1.0080           0
+    3729 WT1  2285 TIP3 OH2  OT    -0.834000       15.9994           0
+    3730 WT1  2285 TIP3 H1   HT     0.417000        1.0080           0
+    3731 WT1  2285 TIP3 H2   HT     0.417000        1.0080           0
+    3732 WT1  2286 TIP3 OH2  OT    -0.834000       15.9994           0
+    3733 WT1  2286 TIP3 H1   HT     0.417000        1.0080           0
+    3734 WT1  2286 TIP3 H2   HT     0.417000        1.0080           0
+    3735 WT1  2288 TIP3 OH2  OT    -0.834000       15.9994           0
+    3736 WT1  2288 TIP3 H1   HT     0.417000        1.0080           0
+    3737 WT1  2288 TIP3 H2   HT     0.417000        1.0080           0
+    3738 WT1  2290 TIP3 OH2  OT    -0.834000       15.9994           0
+    3739 WT1  2290 TIP3 H1   HT     0.417000        1.0080           0
+    3740 WT1  2290 TIP3 H2   HT     0.417000        1.0080           0
+    3741 WT1  2292 TIP3 OH2  OT    -0.834000       15.9994           0
+    3742 WT1  2292 TIP3 H1   HT     0.417000        1.0080           0
+    3743 WT1  2292 TIP3 H2   HT     0.417000        1.0080           0
+    3744 WT1  2293 TIP3 OH2  OT    -0.834000       15.9994           0
+    3745 WT1  2293 TIP3 H1   HT     0.417000        1.0080           0
+    3746 WT1  2293 TIP3 H2   HT     0.417000        1.0080           0
+    3747 WT1  2294 TIP3 OH2  OT    -0.834000       15.9994           0
+    3748 WT1  2294 TIP3 H1   HT     0.417000        1.0080           0
+    3749 WT1  2294 TIP3 H2   HT     0.417000        1.0080           0
+    3750 WT1  2295 TIP3 OH2  OT    -0.834000       15.9994           0
+    3751 WT1  2295 TIP3 H1   HT     0.417000        1.0080           0
+    3752 WT1  2295 TIP3 H2   HT     0.417000        1.0080           0
+    3753 WT1  2296 TIP3 OH2  OT    -0.834000       15.9994           0
+    3754 WT1  2296 TIP3 H1   HT     0.417000        1.0080           0
+    3755 WT1  2296 TIP3 H2   HT     0.417000        1.0080           0
+    3756 WT1  2298 TIP3 OH2  OT    -0.834000       15.9994           0
+    3757 WT1  2298 TIP3 H1   HT     0.417000        1.0080           0
+    3758 WT1  2298 TIP3 H2   HT     0.417000        1.0080           0
+    3759 WT1  2299 TIP3 OH2  OT    -0.834000       15.9994           0
+    3760 WT1  2299 TIP3 H1   HT     0.417000        1.0080           0
+    3761 WT1  2299 TIP3 H2   HT     0.417000        1.0080           0
+    3762 WT1  2300 TIP3 OH2  OT    -0.834000       15.9994           0
+    3763 WT1  2300 TIP3 H1   HT     0.417000        1.0080           0
+    3764 WT1  2300 TIP3 H2   HT     0.417000        1.0080           0
+    3765 WT1  2301 TIP3 OH2  OT    -0.834000       15.9994           0
+    3766 WT1  2301 TIP3 H1   HT     0.417000        1.0080           0
+    3767 WT1  2301 TIP3 H2   HT     0.417000        1.0080           0
+    3768 WT1  2302 TIP3 OH2  OT    -0.834000       15.9994           0
+    3769 WT1  2302 TIP3 H1   HT     0.417000        1.0080           0
+    3770 WT1  2302 TIP3 H2   HT     0.417000        1.0080           0
+    3771 WT1  2305 TIP3 OH2  OT    -0.834000       15.9994           0
+    3772 WT1  2305 TIP3 H1   HT     0.417000        1.0080           0
+    3773 WT1  2305 TIP3 H2   HT     0.417000        1.0080           0
+    3774 WT1  2309 TIP3 OH2  OT    -0.834000       15.9994           0
+    3775 WT1  2309 TIP3 H1   HT     0.417000        1.0080           0
+    3776 WT1  2309 TIP3 H2   HT     0.417000        1.0080           0
+    3777 WT1  2311 TIP3 OH2  OT    -0.834000       15.9994           0
+    3778 WT1  2311 TIP3 H1   HT     0.417000        1.0080           0
+    3779 WT1  2311 TIP3 H2   HT     0.417000        1.0080           0
+    3780 WT1  2313 TIP3 OH2  OT    -0.834000       15.9994           0
+    3781 WT1  2313 TIP3 H1   HT     0.417000        1.0080           0
+    3782 WT1  2313 TIP3 H2   HT     0.417000        1.0080           0
+    3783 WT1  2316 TIP3 OH2  OT    -0.834000       15.9994           0
+    3784 WT1  2316 TIP3 H1   HT     0.417000        1.0080           0
+    3785 WT1  2316 TIP3 H2   HT     0.417000        1.0080           0
+    3786 WT1  2317 TIP3 OH2  OT    -0.834000       15.9994           0
+    3787 WT1  2317 TIP3 H1   HT     0.417000        1.0080           0
+    3788 WT1  2317 TIP3 H2   HT     0.417000        1.0080           0
+    3789 WT1  2318 TIP3 OH2  OT    -0.834000       15.9994           0
+    3790 WT1  2318 TIP3 H1   HT     0.417000        1.0080           0
+    3791 WT1  2318 TIP3 H2   HT     0.417000        1.0080           0
+    3792 WT1  2321 TIP3 OH2  OT    -0.834000       15.9994           0
+    3793 WT1  2321 TIP3 H1   HT     0.417000        1.0080           0
+    3794 WT1  2321 TIP3 H2   HT     0.417000        1.0080           0
+    3795 WT1  2322 TIP3 OH2  OT    -0.834000       15.9994           0
+    3796 WT1  2322 TIP3 H1   HT     0.417000        1.0080           0
+    3797 WT1  2322 TIP3 H2   HT     0.417000        1.0080           0
+    3798 WT1  2324 TIP3 OH2  OT    -0.834000       15.9994           0
+    3799 WT1  2324 TIP3 H1   HT     0.417000        1.0080           0
+    3800 WT1  2324 TIP3 H2   HT     0.417000        1.0080           0
+    3801 WT1  2325 TIP3 OH2  OT    -0.834000       15.9994           0
+    3802 WT1  2325 TIP3 H1   HT     0.417000        1.0080           0
+    3803 WT1  2325 TIP3 H2   HT     0.417000        1.0080           0
+    3804 WT1  2326 TIP3 OH2  OT    -0.834000       15.9994           0
+    3805 WT1  2326 TIP3 H1   HT     0.417000        1.0080           0
+    3806 WT1  2326 TIP3 H2   HT     0.417000        1.0080           0
+    3807 WT1  2327 TIP3 OH2  OT    -0.834000       15.9994           0
+    3808 WT1  2327 TIP3 H1   HT     0.417000        1.0080           0
+    3809 WT1  2327 TIP3 H2   HT     0.417000        1.0080           0
+    3810 WT1  2328 TIP3 OH2  OT    -0.834000       15.9994           0
+    3811 WT1  2328 TIP3 H1   HT     0.417000        1.0080           0
+    3812 WT1  2328 TIP3 H2   HT     0.417000        1.0080           0
+    3813 WT1  2329 TIP3 OH2  OT    -0.834000       15.9994           0
+    3814 WT1  2329 TIP3 H1   HT     0.417000        1.0080           0
+    3815 WT1  2329 TIP3 H2   HT     0.417000        1.0080           0
+    3816 WT1  2331 TIP3 OH2  OT    -0.834000       15.9994           0
+    3817 WT1  2331 TIP3 H1   HT     0.417000        1.0080           0
+    3818 WT1  2331 TIP3 H2   HT     0.417000        1.0080           0
+    3819 WT1  2332 TIP3 OH2  OT    -0.834000       15.9994           0
+    3820 WT1  2332 TIP3 H1   HT     0.417000        1.0080           0
+    3821 WT1  2332 TIP3 H2   HT     0.417000        1.0080           0
+    3822 WT1  2333 TIP3 OH2  OT    -0.834000       15.9994           0
+    3823 WT1  2333 TIP3 H1   HT     0.417000        1.0080           0
+    3824 WT1  2333 TIP3 H2   HT     0.417000        1.0080           0
+    3825 WT1  2335 TIP3 OH2  OT    -0.834000       15.9994           0
+    3826 WT1  2335 TIP3 H1   HT     0.417000        1.0080           0
+    3827 WT1  2335 TIP3 H2   HT     0.417000        1.0080           0
+    3828 WT1  2336 TIP3 OH2  OT    -0.834000       15.9994           0
+    3829 WT1  2336 TIP3 H1   HT     0.417000        1.0080           0
+    3830 WT1  2336 TIP3 H2   HT     0.417000        1.0080           0
+    3831 WT1  2337 TIP3 OH2  OT    -0.834000       15.9994           0
+    3832 WT1  2337 TIP3 H1   HT     0.417000        1.0080           0
+    3833 WT1  2337 TIP3 H2   HT     0.417000        1.0080           0
+    3834 WT1  2338 TIP3 OH2  OT    -0.834000       15.9994           0
+    3835 WT1  2338 TIP3 H1   HT     0.417000        1.0080           0
+    3836 WT1  2338 TIP3 H2   HT     0.417000        1.0080           0
+    3837 WT1  2339 TIP3 OH2  OT    -0.834000       15.9994           0
+    3838 WT1  2339 TIP3 H1   HT     0.417000        1.0080           0
+    3839 WT1  2339 TIP3 H2   HT     0.417000        1.0080           0
+    3840 WT1  2340 TIP3 OH2  OT    -0.834000       15.9994           0
+    3841 WT1  2340 TIP3 H1   HT     0.417000        1.0080           0
+    3842 WT1  2340 TIP3 H2   HT     0.417000        1.0080           0
+    3843 WT1  2341 TIP3 OH2  OT    -0.834000       15.9994           0
+    3844 WT1  2341 TIP3 H1   HT     0.417000        1.0080           0
+    3845 WT1  2341 TIP3 H2   HT     0.417000        1.0080           0
+    3846 WT1  2342 TIP3 OH2  OT    -0.834000       15.9994           0
+    3847 WT1  2342 TIP3 H1   HT     0.417000        1.0080           0
+    3848 WT1  2342 TIP3 H2   HT     0.417000        1.0080           0
+    3849 WT1  2343 TIP3 OH2  OT    -0.834000       15.9994           0
+    3850 WT1  2343 TIP3 H1   HT     0.417000        1.0080           0
+    3851 WT1  2343 TIP3 H2   HT     0.417000        1.0080           0
+    3852 WT1  2344 TIP3 OH2  OT    -0.834000       15.9994           0
+    3853 WT1  2344 TIP3 H1   HT     0.417000        1.0080           0
+    3854 WT1  2344 TIP3 H2   HT     0.417000        1.0080           0
+    3855 WT1  2345 TIP3 OH2  OT    -0.834000       15.9994           0
+    3856 WT1  2345 TIP3 H1   HT     0.417000        1.0080           0
+    3857 WT1  2345 TIP3 H2   HT     0.417000        1.0080           0
+    3858 WT1  2346 TIP3 OH2  OT    -0.834000       15.9994           0
+    3859 WT1  2346 TIP3 H1   HT     0.417000        1.0080           0
+    3860 WT1  2346 TIP3 H2   HT     0.417000        1.0080           0
+    3861 WT1  2351 TIP3 OH2  OT    -0.834000       15.9994           0
+    3862 WT1  2351 TIP3 H1   HT     0.417000        1.0080           0
+    3863 WT1  2351 TIP3 H2   HT     0.417000        1.0080           0
+    3864 WT1  2352 TIP3 OH2  OT    -0.834000       15.9994           0
+    3865 WT1  2352 TIP3 H1   HT     0.417000        1.0080           0
+    3866 WT1  2352 TIP3 H2   HT     0.417000        1.0080           0
+    3867 WT1  2354 TIP3 OH2  OT    -0.834000       15.9994           0
+    3868 WT1  2354 TIP3 H1   HT     0.417000        1.0080           0
+    3869 WT1  2354 TIP3 H2   HT     0.417000        1.0080           0
+    3870 WT1  2355 TIP3 OH2  OT    -0.834000       15.9994           0
+    3871 WT1  2355 TIP3 H1   HT     0.417000        1.0080           0
+    3872 WT1  2355 TIP3 H2   HT     0.417000        1.0080           0
+    3873 WT1  2357 TIP3 OH2  OT    -0.834000       15.9994           0
+    3874 WT1  2357 TIP3 H1   HT     0.417000        1.0080           0
+    3875 WT1  2357 TIP3 H2   HT     0.417000        1.0080           0
+    3876 WT1  2358 TIP3 OH2  OT    -0.834000       15.9994           0
+    3877 WT1  2358 TIP3 H1   HT     0.417000        1.0080           0
+    3878 WT1  2358 TIP3 H2   HT     0.417000        1.0080           0
+    3879 WT1  2359 TIP3 OH2  OT    -0.834000       15.9994           0
+    3880 WT1  2359 TIP3 H1   HT     0.417000        1.0080           0
+    3881 WT1  2359 TIP3 H2   HT     0.417000        1.0080           0
+    3882 WT1  2360 TIP3 OH2  OT    -0.834000       15.9994           0
+    3883 WT1  2360 TIP3 H1   HT     0.417000        1.0080           0
+    3884 WT1  2360 TIP3 H2   HT     0.417000        1.0080           0
+    3885 WT1  2361 TIP3 OH2  OT    -0.834000       15.9994           0
+    3886 WT1  2361 TIP3 H1   HT     0.417000        1.0080           0
+    3887 WT1  2361 TIP3 H2   HT     0.417000        1.0080           0
+    3888 WT1  2362 TIP3 OH2  OT    -0.834000       15.9994           0
+    3889 WT1  2362 TIP3 H1   HT     0.417000        1.0080           0
+    3890 WT1  2362 TIP3 H2   HT     0.417000        1.0080           0
+    3891 WT1  2363 TIP3 OH2  OT    -0.834000       15.9994           0
+    3892 WT1  2363 TIP3 H1   HT     0.417000        1.0080           0
+    3893 WT1  2363 TIP3 H2   HT     0.417000        1.0080           0
+    3894 WT1  2364 TIP3 OH2  OT    -0.834000       15.9994           0
+    3895 WT1  2364 TIP3 H1   HT     0.417000        1.0080           0
+    3896 WT1  2364 TIP3 H2   HT     0.417000        1.0080           0
+    3897 WT1  2365 TIP3 OH2  OT    -0.834000       15.9994           0
+    3898 WT1  2365 TIP3 H1   HT     0.417000        1.0080           0
+    3899 WT1  2365 TIP3 H2   HT     0.417000        1.0080           0
+    3900 WT1  2367 TIP3 OH2  OT    -0.834000       15.9994           0
+    3901 WT1  2367 TIP3 H1   HT     0.417000        1.0080           0
+    3902 WT1  2367 TIP3 H2   HT     0.417000        1.0080           0
+    3903 WT1  2368 TIP3 OH2  OT    -0.834000       15.9994           0
+    3904 WT1  2368 TIP3 H1   HT     0.417000        1.0080           0
+    3905 WT1  2368 TIP3 H2   HT     0.417000        1.0080           0
+    3906 WT1  2376 TIP3 OH2  OT    -0.834000       15.9994           0
+    3907 WT1  2376 TIP3 H1   HT     0.417000        1.0080           0
+    3908 WT1  2376 TIP3 H2   HT     0.417000        1.0080           0
+    3909 WT1  2377 TIP3 OH2  OT    -0.834000       15.9994           0
+    3910 WT1  2377 TIP3 H1   HT     0.417000        1.0080           0
+    3911 WT1  2377 TIP3 H2   HT     0.417000        1.0080           0
+    3912 WT1  2380 TIP3 OH2  OT    -0.834000       15.9994           0
+    3913 WT1  2380 TIP3 H1   HT     0.417000        1.0080           0
+    3914 WT1  2380 TIP3 H2   HT     0.417000        1.0080           0
+    3915 WT1  2381 TIP3 OH2  OT    -0.834000       15.9994           0
+    3916 WT1  2381 TIP3 H1   HT     0.417000        1.0080           0
+    3917 WT1  2381 TIP3 H2   HT     0.417000        1.0080           0
+    3918 WT1  2383 TIP3 OH2  OT    -0.834000       15.9994           0
+    3919 WT1  2383 TIP3 H1   HT     0.417000        1.0080           0
+    3920 WT1  2383 TIP3 H2   HT     0.417000        1.0080           0
+    3921 WT1  2384 TIP3 OH2  OT    -0.834000       15.9994           0
+    3922 WT1  2384 TIP3 H1   HT     0.417000        1.0080           0
+    3923 WT1  2384 TIP3 H2   HT     0.417000        1.0080           0
+    3924 WT1  2385 TIP3 OH2  OT    -0.834000       15.9994           0
+    3925 WT1  2385 TIP3 H1   HT     0.417000        1.0080           0
+    3926 WT1  2385 TIP3 H2   HT     0.417000        1.0080           0
+    3927 WT1  2392 TIP3 OH2  OT    -0.834000       15.9994           0
+    3928 WT1  2392 TIP3 H1   HT     0.417000        1.0080           0
+    3929 WT1  2392 TIP3 H2   HT     0.417000        1.0080           0
+    3930 WT1  2395 TIP3 OH2  OT    -0.834000       15.9994           0
+    3931 WT1  2395 TIP3 H1   HT     0.417000        1.0080           0
+    3932 WT1  2395 TIP3 H2   HT     0.417000        1.0080           0
+    3933 WT1  2397 TIP3 OH2  OT    -0.834000       15.9994           0
+    3934 WT1  2397 TIP3 H1   HT     0.417000        1.0080           0
+    3935 WT1  2397 TIP3 H2   HT     0.417000        1.0080           0
+    3936 WT1  2399 TIP3 OH2  OT    -0.834000       15.9994           0
+    3937 WT1  2399 TIP3 H1   HT     0.417000        1.0080           0
+    3938 WT1  2399 TIP3 H2   HT     0.417000        1.0080           0
+    3939 WT1  2400 TIP3 OH2  OT    -0.834000       15.9994           0
+    3940 WT1  2400 TIP3 H1   HT     0.417000        1.0080           0
+    3941 WT1  2400 TIP3 H2   HT     0.417000        1.0080           0
+    3942 WT1  2402 TIP3 OH2  OT    -0.834000       15.9994           0
+    3943 WT1  2402 TIP3 H1   HT     0.417000        1.0080           0
+    3944 WT1  2402 TIP3 H2   HT     0.417000        1.0080           0
+    3945 WT1  2404 TIP3 OH2  OT    -0.834000       15.9994           0
+    3946 WT1  2404 TIP3 H1   HT     0.417000        1.0080           0
+    3947 WT1  2404 TIP3 H2   HT     0.417000        1.0080           0
+    3948 WT1  2405 TIP3 OH2  OT    -0.834000       15.9994           0
+    3949 WT1  2405 TIP3 H1   HT     0.417000        1.0080           0
+    3950 WT1  2405 TIP3 H2   HT     0.417000        1.0080           0
+    3951 WT1  2406 TIP3 OH2  OT    -0.834000       15.9994           0
+    3952 WT1  2406 TIP3 H1   HT     0.417000        1.0080           0
+    3953 WT1  2406 TIP3 H2   HT     0.417000        1.0080           0
+    3954 WT1  2407 TIP3 OH2  OT    -0.834000       15.9994           0
+    3955 WT1  2407 TIP3 H1   HT     0.417000        1.0080           0
+    3956 WT1  2407 TIP3 H2   HT     0.417000        1.0080           0
+    3957 WT1  2416 TIP3 OH2  OT    -0.834000       15.9994           0
+    3958 WT1  2416 TIP3 H1   HT     0.417000        1.0080           0
+    3959 WT1  2416 TIP3 H2   HT     0.417000        1.0080           0
+    3960 WT1  2417 TIP3 OH2  OT    -0.834000       15.9994           0
+    3961 WT1  2417 TIP3 H1   HT     0.417000        1.0080           0
+    3962 WT1  2417 TIP3 H2   HT     0.417000        1.0080           0
+    3963 WT1  2419 TIP3 OH2  OT    -0.834000       15.9994           0
+    3964 WT1  2419 TIP3 H1   HT     0.417000        1.0080           0
+    3965 WT1  2419 TIP3 H2   HT     0.417000        1.0080           0
+    3966 WT1  2420 TIP3 OH2  OT    -0.834000       15.9994           0
+    3967 WT1  2420 TIP3 H1   HT     0.417000        1.0080           0
+    3968 WT1  2420 TIP3 H2   HT     0.417000        1.0080           0
+    3969 WT1  2421 TIP3 OH2  OT    -0.834000       15.9994           0
+    3970 WT1  2421 TIP3 H1   HT     0.417000        1.0080           0
+    3971 WT1  2421 TIP3 H2   HT     0.417000        1.0080           0
+    3972 WT1  2423 TIP3 OH2  OT    -0.834000       15.9994           0
+    3973 WT1  2423 TIP3 H1   HT     0.417000        1.0080           0
+    3974 WT1  2423 TIP3 H2   HT     0.417000        1.0080           0
+    3975 WT1  2424 TIP3 OH2  OT    -0.834000       15.9994           0
+    3976 WT1  2424 TIP3 H1   HT     0.417000        1.0080           0
+    3977 WT1  2424 TIP3 H2   HT     0.417000        1.0080           0
+    3978 WT1  2425 TIP3 OH2  OT    -0.834000       15.9994           0
+    3979 WT1  2425 TIP3 H1   HT     0.417000        1.0080           0
+    3980 WT1  2425 TIP3 H2   HT     0.417000        1.0080           0
+    3981 WT1  2427 TIP3 OH2  OT    -0.834000       15.9994           0
+    3982 WT1  2427 TIP3 H1   HT     0.417000        1.0080           0
+    3983 WT1  2427 TIP3 H2   HT     0.417000        1.0080           0
+    3984 WT1  2428 TIP3 OH2  OT    -0.834000       15.9994           0
+    3985 WT1  2428 TIP3 H1   HT     0.417000        1.0080           0
+    3986 WT1  2428 TIP3 H2   HT     0.417000        1.0080           0
+    3987 WT1  2430 TIP3 OH2  OT    -0.834000       15.9994           0
+    3988 WT1  2430 TIP3 H1   HT     0.417000        1.0080           0
+    3989 WT1  2430 TIP3 H2   HT     0.417000        1.0080           0
+    3990 WT1  2431 TIP3 OH2  OT    -0.834000       15.9994           0
+    3991 WT1  2431 TIP3 H1   HT     0.417000        1.0080           0
+    3992 WT1  2431 TIP3 H2   HT     0.417000        1.0080           0
+    3993 WT1  2436 TIP3 OH2  OT    -0.834000       15.9994           0
+    3994 WT1  2436 TIP3 H1   HT     0.417000        1.0080           0
+    3995 WT1  2436 TIP3 H2   HT     0.417000        1.0080           0
+    3996 WT1  2440 TIP3 OH2  OT    -0.834000       15.9994           0
+    3997 WT1  2440 TIP3 H1   HT     0.417000        1.0080           0
+    3998 WT1  2440 TIP3 H2   HT     0.417000        1.0080           0
+    3999 WT1  2441 TIP3 OH2  OT    -0.834000       15.9994           0
+    4000 WT1  2441 TIP3 H1   HT     0.417000        1.0080           0
+    4001 WT1  2441 TIP3 H2   HT     0.417000        1.0080           0
+    4002 WT1  2443 TIP3 OH2  OT    -0.834000       15.9994           0
+    4003 WT1  2443 TIP3 H1   HT     0.417000        1.0080           0
+    4004 WT1  2443 TIP3 H2   HT     0.417000        1.0080           0
+    4005 WT1  2446 TIP3 OH2  OT    -0.834000       15.9994           0
+    4006 WT1  2446 TIP3 H1   HT     0.417000        1.0080           0
+    4007 WT1  2446 TIP3 H2   HT     0.417000        1.0080           0
+    4008 WT1  2447 TIP3 OH2  OT    -0.834000       15.9994           0
+    4009 WT1  2447 TIP3 H1   HT     0.417000        1.0080           0
+    4010 WT1  2447 TIP3 H2   HT     0.417000        1.0080           0
+    4011 WT1  2448 TIP3 OH2  OT    -0.834000       15.9994           0
+    4012 WT1  2448 TIP3 H1   HT     0.417000        1.0080           0
+    4013 WT1  2448 TIP3 H2   HT     0.417000        1.0080           0
+    4014 WT1  2449 TIP3 OH2  OT    -0.834000       15.9994           0
+    4015 WT1  2449 TIP3 H1   HT     0.417000        1.0080           0
+    4016 WT1  2449 TIP3 H2   HT     0.417000        1.0080           0
+    4017 WT1  2450 TIP3 OH2  OT    -0.834000       15.9994           0
+    4018 WT1  2450 TIP3 H1   HT     0.417000        1.0080           0
+    4019 WT1  2450 TIP3 H2   HT     0.417000        1.0080           0
+    4020 WT1  2452 TIP3 OH2  OT    -0.834000       15.9994           0
+    4021 WT1  2452 TIP3 H1   HT     0.417000        1.0080           0
+    4022 WT1  2452 TIP3 H2   HT     0.417000        1.0080           0
+    4023 WT1  2453 TIP3 OH2  OT    -0.834000       15.9994           0
+    4024 WT1  2453 TIP3 H1   HT     0.417000        1.0080           0
+    4025 WT1  2453 TIP3 H2   HT     0.417000        1.0080           0
+    4026 WT1  2454 TIP3 OH2  OT    -0.834000       15.9994           0
+    4027 WT1  2454 TIP3 H1   HT     0.417000        1.0080           0
+    4028 WT1  2454 TIP3 H2   HT     0.417000        1.0080           0
+    4029 WT1  2458 TIP3 OH2  OT    -0.834000       15.9994           0
+    4030 WT1  2458 TIP3 H1   HT     0.417000        1.0080           0
+    4031 WT1  2458 TIP3 H2   HT     0.417000        1.0080           0
+    4032 WT1  2459 TIP3 OH2  OT    -0.834000       15.9994           0
+    4033 WT1  2459 TIP3 H1   HT     0.417000        1.0080           0
+    4034 WT1  2459 TIP3 H2   HT     0.417000        1.0080           0
+    4035 WT1  2460 TIP3 OH2  OT    -0.834000       15.9994           0
+    4036 WT1  2460 TIP3 H1   HT     0.417000        1.0080           0
+    4037 WT1  2460 TIP3 H2   HT     0.417000        1.0080           0
+    4038 WT1  2461 TIP3 OH2  OT    -0.834000       15.9994           0
+    4039 WT1  2461 TIP3 H1   HT     0.417000        1.0080           0
+    4040 WT1  2461 TIP3 H2   HT     0.417000        1.0080           0
+    4041 WT1  2462 TIP3 OH2  OT    -0.834000       15.9994           0
+    4042 WT1  2462 TIP3 H1   HT     0.417000        1.0080           0
+    4043 WT1  2462 TIP3 H2   HT     0.417000        1.0080           0
+    4044 WT1  2463 TIP3 OH2  OT    -0.834000       15.9994           0
+    4045 WT1  2463 TIP3 H1   HT     0.417000        1.0080           0
+    4046 WT1  2463 TIP3 H2   HT     0.417000        1.0080           0
+    4047 WT1  2464 TIP3 OH2  OT    -0.834000       15.9994           0
+    4048 WT1  2464 TIP3 H1   HT     0.417000        1.0080           0
+    4049 WT1  2464 TIP3 H2   HT     0.417000        1.0080           0
+    4050 WT1  2466 TIP3 OH2  OT    -0.834000       15.9994           0
+    4051 WT1  2466 TIP3 H1   HT     0.417000        1.0080           0
+    4052 WT1  2466 TIP3 H2   HT     0.417000        1.0080           0
+    4053 WT1  2467 TIP3 OH2  OT    -0.834000       15.9994           0
+    4054 WT1  2467 TIP3 H1   HT     0.417000        1.0080           0
+    4055 WT1  2467 TIP3 H2   HT     0.417000        1.0080           0
+    4056 WT1  2468 TIP3 OH2  OT    -0.834000       15.9994           0
+    4057 WT1  2468 TIP3 H1   HT     0.417000        1.0080           0
+    4058 WT1  2468 TIP3 H2   HT     0.417000        1.0080           0
+    4059 WT1  2471 TIP3 OH2  OT    -0.834000       15.9994           0
+    4060 WT1  2471 TIP3 H1   HT     0.417000        1.0080           0
+    4061 WT1  2471 TIP3 H2   HT     0.417000        1.0080           0
+    4062 WT1  2473 TIP3 OH2  OT    -0.834000       15.9994           0
+    4063 WT1  2473 TIP3 H1   HT     0.417000        1.0080           0
+    4064 WT1  2473 TIP3 H2   HT     0.417000        1.0080           0
+    4065 WT1  2479 TIP3 OH2  OT    -0.834000       15.9994           0
+    4066 WT1  2479 TIP3 H1   HT     0.417000        1.0080           0
+    4067 WT1  2479 TIP3 H2   HT     0.417000        1.0080           0
+    4068 WT1  2480 TIP3 OH2  OT    -0.834000       15.9994           0
+    4069 WT1  2480 TIP3 H1   HT     0.417000        1.0080           0
+    4070 WT1  2480 TIP3 H2   HT     0.417000        1.0080           0
+    4071 WT1  2482 TIP3 OH2  OT    -0.834000       15.9994           0
+    4072 WT1  2482 TIP3 H1   HT     0.417000        1.0080           0
+    4073 WT1  2482 TIP3 H2   HT     0.417000        1.0080           0
+    4074 WT1  2483 TIP3 OH2  OT    -0.834000       15.9994           0
+    4075 WT1  2483 TIP3 H1   HT     0.417000        1.0080           0
+    4076 WT1  2483 TIP3 H2   HT     0.417000        1.0080           0
+    4077 WT1  2484 TIP3 OH2  OT    -0.834000       15.9994           0
+    4078 WT1  2484 TIP3 H1   HT     0.417000        1.0080           0
+    4079 WT1  2484 TIP3 H2   HT     0.417000        1.0080           0
+    4080 WT1  2485 TIP3 OH2  OT    -0.834000       15.9994           0
+    4081 WT1  2485 TIP3 H1   HT     0.417000        1.0080           0
+    4082 WT1  2485 TIP3 H2   HT     0.417000        1.0080           0
+    4083 WT1  2486 TIP3 OH2  OT    -0.834000       15.9994           0
+    4084 WT1  2486 TIP3 H1   HT     0.417000        1.0080           0
+    4085 WT1  2486 TIP3 H2   HT     0.417000        1.0080           0
+    4086 WT1  2487 TIP3 OH2  OT    -0.834000       15.9994           0
+    4087 WT1  2487 TIP3 H1   HT     0.417000        1.0080           0
+    4088 WT1  2487 TIP3 H2   HT     0.417000        1.0080           0
+    4089 WT1  2488 TIP3 OH2  OT    -0.834000       15.9994           0
+    4090 WT1  2488 TIP3 H1   HT     0.417000        1.0080           0
+    4091 WT1  2488 TIP3 H2   HT     0.417000        1.0080           0
+    4092 WT1  2489 TIP3 OH2  OT    -0.834000       15.9994           0
+    4093 WT1  2489 TIP3 H1   HT     0.417000        1.0080           0
+    4094 WT1  2489 TIP3 H2   HT     0.417000        1.0080           0
+    4095 WT1  2491 TIP3 OH2  OT    -0.834000       15.9994           0
+    4096 WT1  2491 TIP3 H1   HT     0.417000        1.0080           0
+    4097 WT1  2491 TIP3 H2   HT     0.417000        1.0080           0
+    4098 WT1  2492 TIP3 OH2  OT    -0.834000       15.9994           0
+    4099 WT1  2492 TIP3 H1   HT     0.417000        1.0080           0
+    4100 WT1  2492 TIP3 H2   HT     0.417000        1.0080           0
+    4101 WT1  2494 TIP3 OH2  OT    -0.834000       15.9994           0
+    4102 WT1  2494 TIP3 H1   HT     0.417000        1.0080           0
+    4103 WT1  2494 TIP3 H2   HT     0.417000        1.0080           0
+    4104 WT1  2499 TIP3 OH2  OT    -0.834000       15.9994           0
+    4105 WT1  2499 TIP3 H1   HT     0.417000        1.0080           0
+    4106 WT1  2499 TIP3 H2   HT     0.417000        1.0080           0
+    4107 WT1  2500 TIP3 OH2  OT    -0.834000       15.9994           0
+    4108 WT1  2500 TIP3 H1   HT     0.417000        1.0080           0
+    4109 WT1  2500 TIP3 H2   HT     0.417000        1.0080           0
+    4110 WT1  2501 TIP3 OH2  OT    -0.834000       15.9994           0
+    4111 WT1  2501 TIP3 H1   HT     0.417000        1.0080           0
+    4112 WT1  2501 TIP3 H2   HT     0.417000        1.0080           0
+    4113 WT1  2503 TIP3 OH2  OT    -0.834000       15.9994           0
+    4114 WT1  2503 TIP3 H1   HT     0.417000        1.0080           0
+    4115 WT1  2503 TIP3 H2   HT     0.417000        1.0080           0
+    4116 WT1  2504 TIP3 OH2  OT    -0.834000       15.9994           0
+    4117 WT1  2504 TIP3 H1   HT     0.417000        1.0080           0
+    4118 WT1  2504 TIP3 H2   HT     0.417000        1.0080           0
+    4119 WT1  2507 TIP3 OH2  OT    -0.834000       15.9994           0
+    4120 WT1  2507 TIP3 H1   HT     0.417000        1.0080           0
+    4121 WT1  2507 TIP3 H2   HT     0.417000        1.0080           0
+    4122 WT1  2508 TIP3 OH2  OT    -0.834000       15.9994           0
+    4123 WT1  2508 TIP3 H1   HT     0.417000        1.0080           0
+    4124 WT1  2508 TIP3 H2   HT     0.417000        1.0080           0
+    4125 WT1  2509 TIP3 OH2  OT    -0.834000       15.9994           0
+    4126 WT1  2509 TIP3 H1   HT     0.417000        1.0080           0
+    4127 WT1  2509 TIP3 H2   HT     0.417000        1.0080           0
+    4128 WT1  2510 TIP3 OH2  OT    -0.834000       15.9994           0
+    4129 WT1  2510 TIP3 H1   HT     0.417000        1.0080           0
+    4130 WT1  2510 TIP3 H2   HT     0.417000        1.0080           0
+    4131 WT1  2511 TIP3 OH2  OT    -0.834000       15.9994           0
+    4132 WT1  2511 TIP3 H1   HT     0.417000        1.0080           0
+    4133 WT1  2511 TIP3 H2   HT     0.417000        1.0080           0
+    4134 WT1  2512 TIP3 OH2  OT    -0.834000       15.9994           0
+    4135 WT1  2512 TIP3 H1   HT     0.417000        1.0080           0
+    4136 WT1  2512 TIP3 H2   HT     0.417000        1.0080           0
+    4137 WT1  2513 TIP3 OH2  OT    -0.834000       15.9994           0
+    4138 WT1  2513 TIP3 H1   HT     0.417000        1.0080           0
+    4139 WT1  2513 TIP3 H2   HT     0.417000        1.0080           0
+    4140 WT1  2514 TIP3 OH2  OT    -0.834000       15.9994           0
+    4141 WT1  2514 TIP3 H1   HT     0.417000        1.0080           0
+    4142 WT1  2514 TIP3 H2   HT     0.417000        1.0080           0
+    4143 WT1  2515 TIP3 OH2  OT    -0.834000       15.9994           0
+    4144 WT1  2515 TIP3 H1   HT     0.417000        1.0080           0
+    4145 WT1  2515 TIP3 H2   HT     0.417000        1.0080           0
+    4146 WT1  2519 TIP3 OH2  OT    -0.834000       15.9994           0
+    4147 WT1  2519 TIP3 H1   HT     0.417000        1.0080           0
+    4148 WT1  2519 TIP3 H2   HT     0.417000        1.0080           0
+    4149 WT1  2521 TIP3 OH2  OT    -0.834000       15.9994           0
+    4150 WT1  2521 TIP3 H1   HT     0.417000        1.0080           0
+    4151 WT1  2521 TIP3 H2   HT     0.417000        1.0080           0
+    4152 WT1  2522 TIP3 OH2  OT    -0.834000       15.9994           0
+    4153 WT1  2522 TIP3 H1   HT     0.417000        1.0080           0
+    4154 WT1  2522 TIP3 H2   HT     0.417000        1.0080           0
+    4155 WT1  2523 TIP3 OH2  OT    -0.834000       15.9994           0
+    4156 WT1  2523 TIP3 H1   HT     0.417000        1.0080           0
+    4157 WT1  2523 TIP3 H2   HT     0.417000        1.0080           0
+    4158 WT1  2525 TIP3 OH2  OT    -0.834000       15.9994           0
+    4159 WT1  2525 TIP3 H1   HT     0.417000        1.0080           0
+    4160 WT1  2525 TIP3 H2   HT     0.417000        1.0080           0
+    4161 WT1  2526 TIP3 OH2  OT    -0.834000       15.9994           0
+    4162 WT1  2526 TIP3 H1   HT     0.417000        1.0080           0
+    4163 WT1  2526 TIP3 H2   HT     0.417000        1.0080           0
+    4164 WT1  2527 TIP3 OH2  OT    -0.834000       15.9994           0
+    4165 WT1  2527 TIP3 H1   HT     0.417000        1.0080           0
+    4166 WT1  2527 TIP3 H2   HT     0.417000        1.0080           0
+    4167 WT1  2528 TIP3 OH2  OT    -0.834000       15.9994           0
+    4168 WT1  2528 TIP3 H1   HT     0.417000        1.0080           0
+    4169 WT1  2528 TIP3 H2   HT     0.417000        1.0080           0
+    4170 WT1  2529 TIP3 OH2  OT    -0.834000       15.9994           0
+    4171 WT1  2529 TIP3 H1   HT     0.417000        1.0080           0
+    4172 WT1  2529 TIP3 H2   HT     0.417000        1.0080           0
+    4173 WT1  2531 TIP3 OH2  OT    -0.834000       15.9994           0
+    4174 WT1  2531 TIP3 H1   HT     0.417000        1.0080           0
+    4175 WT1  2531 TIP3 H2   HT     0.417000        1.0080           0
+    4176 WT1  2532 TIP3 OH2  OT    -0.834000       15.9994           0
+    4177 WT1  2532 TIP3 H1   HT     0.417000        1.0080           0
+    4178 WT1  2532 TIP3 H2   HT     0.417000        1.0080           0
+    4179 WT1  2533 TIP3 OH2  OT    -0.834000       15.9994           0
+    4180 WT1  2533 TIP3 H1   HT     0.417000        1.0080           0
+    4181 WT1  2533 TIP3 H2   HT     0.417000        1.0080           0
+    4182 WT1  2539 TIP3 OH2  OT    -0.834000       15.9994           0
+    4183 WT1  2539 TIP3 H1   HT     0.417000        1.0080           0
+    4184 WT1  2539 TIP3 H2   HT     0.417000        1.0080           0
+    4185 WT1  2540 TIP3 OH2  OT    -0.834000       15.9994           0
+    4186 WT1  2540 TIP3 H1   HT     0.417000        1.0080           0
+    4187 WT1  2540 TIP3 H2   HT     0.417000        1.0080           0
+    4188 WT1  2541 TIP3 OH2  OT    -0.834000       15.9994           0
+    4189 WT1  2541 TIP3 H1   HT     0.417000        1.0080           0
+    4190 WT1  2541 TIP3 H2   HT     0.417000        1.0080           0
+    4191 WT1  2544 TIP3 OH2  OT    -0.834000       15.9994           0
+    4192 WT1  2544 TIP3 H1   HT     0.417000        1.0080           0
+    4193 WT1  2544 TIP3 H2   HT     0.417000        1.0080           0
+    4194 WT1  2545 TIP3 OH2  OT    -0.834000       15.9994           0
+    4195 WT1  2545 TIP3 H1   HT     0.417000        1.0080           0
+    4196 WT1  2545 TIP3 H2   HT     0.417000        1.0080           0
+    4197 WT1  2547 TIP3 OH2  OT    -0.834000       15.9994           0
+    4198 WT1  2547 TIP3 H1   HT     0.417000        1.0080           0
+    4199 WT1  2547 TIP3 H2   HT     0.417000        1.0080           0
+    4200 WT1  2548 TIP3 OH2  OT    -0.834000       15.9994           0
+    4201 WT1  2548 TIP3 H1   HT     0.417000        1.0080           0
+    4202 WT1  2548 TIP3 H2   HT     0.417000        1.0080           0
+    4203 WT1  2549 TIP3 OH2  OT    -0.834000       15.9994           0
+    4204 WT1  2549 TIP3 H1   HT     0.417000        1.0080           0
+    4205 WT1  2549 TIP3 H2   HT     0.417000        1.0080           0
+    4206 WT1  2550 TIP3 OH2  OT    -0.834000       15.9994           0
+    4207 WT1  2550 TIP3 H1   HT     0.417000        1.0080           0
+    4208 WT1  2550 TIP3 H2   HT     0.417000        1.0080           0
+    4209 WT1  2551 TIP3 OH2  OT    -0.834000       15.9994           0
+    4210 WT1  2551 TIP3 H1   HT     0.417000        1.0080           0
+    4211 WT1  2551 TIP3 H2   HT     0.417000        1.0080           0
+    4212 WT1  2552 TIP3 OH2  OT    -0.834000       15.9994           0
+    4213 WT1  2552 TIP3 H1   HT     0.417000        1.0080           0
+    4214 WT1  2552 TIP3 H2   HT     0.417000        1.0080           0
+    4215 WT1  2553 TIP3 OH2  OT    -0.834000       15.9994           0
+    4216 WT1  2553 TIP3 H1   HT     0.417000        1.0080           0
+    4217 WT1  2553 TIP3 H2   HT     0.417000        1.0080           0
+    4218 WT1  2554 TIP3 OH2  OT    -0.834000       15.9994           0
+    4219 WT1  2554 TIP3 H1   HT     0.417000        1.0080           0
+    4220 WT1  2554 TIP3 H2   HT     0.417000        1.0080           0
+    4221 WT1  2556 TIP3 OH2  OT    -0.834000       15.9994           0
+    4222 WT1  2556 TIP3 H1   HT     0.417000        1.0080           0
+    4223 WT1  2556 TIP3 H2   HT     0.417000        1.0080           0
+    4224 WT1  2558 TIP3 OH2  OT    -0.834000       15.9994           0
+    4225 WT1  2558 TIP3 H1   HT     0.417000        1.0080           0
+    4226 WT1  2558 TIP3 H2   HT     0.417000        1.0080           0
+    4227 WT1  2562 TIP3 OH2  OT    -0.834000       15.9994           0
+    4228 WT1  2562 TIP3 H1   HT     0.417000        1.0080           0
+    4229 WT1  2562 TIP3 H2   HT     0.417000        1.0080           0
+    4230 WT1  2563 TIP3 OH2  OT    -0.834000       15.9994           0
+    4231 WT1  2563 TIP3 H1   HT     0.417000        1.0080           0
+    4232 WT1  2563 TIP3 H2   HT     0.417000        1.0080           0
+    4233 WT1  2564 TIP3 OH2  OT    -0.834000       15.9994           0
+    4234 WT1  2564 TIP3 H1   HT     0.417000        1.0080           0
+    4235 WT1  2564 TIP3 H2   HT     0.417000        1.0080           0
+    4236 WT1  2565 TIP3 OH2  OT    -0.834000       15.9994           0
+    4237 WT1  2565 TIP3 H1   HT     0.417000        1.0080           0
+    4238 WT1  2565 TIP3 H2   HT     0.417000        1.0080           0
+    4239 WT1  2567 TIP3 OH2  OT    -0.834000       15.9994           0
+    4240 WT1  2567 TIP3 H1   HT     0.417000        1.0080           0
+    4241 WT1  2567 TIP3 H2   HT     0.417000        1.0080           0
+    4242 WT1  2568 TIP3 OH2  OT    -0.834000       15.9994           0
+    4243 WT1  2568 TIP3 H1   HT     0.417000        1.0080           0
+    4244 WT1  2568 TIP3 H2   HT     0.417000        1.0080           0
+    4245 WT1  2569 TIP3 OH2  OT    -0.834000       15.9994           0
+    4246 WT1  2569 TIP3 H1   HT     0.417000        1.0080           0
+    4247 WT1  2569 TIP3 H2   HT     0.417000        1.0080           0
+    4248 WT1  2570 TIP3 OH2  OT    -0.834000       15.9994           0
+    4249 WT1  2570 TIP3 H1   HT     0.417000        1.0080           0
+    4250 WT1  2570 TIP3 H2   HT     0.417000        1.0080           0
+    4251 WT1  2571 TIP3 OH2  OT    -0.834000       15.9994           0
+    4252 WT1  2571 TIP3 H1   HT     0.417000        1.0080           0
+    4253 WT1  2571 TIP3 H2   HT     0.417000        1.0080           0
+    4254 WT1  2572 TIP3 OH2  OT    -0.834000       15.9994           0
+    4255 WT1  2572 TIP3 H1   HT     0.417000        1.0080           0
+    4256 WT1  2572 TIP3 H2   HT     0.417000        1.0080           0
+    4257 WT1  2574 TIP3 OH2  OT    -0.834000       15.9994           0
+    4258 WT1  2574 TIP3 H1   HT     0.417000        1.0080           0
+    4259 WT1  2574 TIP3 H2   HT     0.417000        1.0080           0
+    4260 WT1  2575 TIP3 OH2  OT    -0.834000       15.9994           0
+    4261 WT1  2575 TIP3 H1   HT     0.417000        1.0080           0
+    4262 WT1  2575 TIP3 H2   HT     0.417000        1.0080           0
+    4263 WT1  2580 TIP3 OH2  OT    -0.834000       15.9994           0
+    4264 WT1  2580 TIP3 H1   HT     0.417000        1.0080           0
+    4265 WT1  2580 TIP3 H2   HT     0.417000        1.0080           0
+    4266 WT1  2582 TIP3 OH2  OT    -0.834000       15.9994           0
+    4267 WT1  2582 TIP3 H1   HT     0.417000        1.0080           0
+    4268 WT1  2582 TIP3 H2   HT     0.417000        1.0080           0
+    4269 WT1  2584 TIP3 OH2  OT    -0.834000       15.9994           0
+    4270 WT1  2584 TIP3 H1   HT     0.417000        1.0080           0
+    4271 WT1  2584 TIP3 H2   HT     0.417000        1.0080           0
+    4272 WT1  2587 TIP3 OH2  OT    -0.834000       15.9994           0
+    4273 WT1  2587 TIP3 H1   HT     0.417000        1.0080           0
+    4274 WT1  2587 TIP3 H2   HT     0.417000        1.0080           0
+    4275 WT1  2588 TIP3 OH2  OT    -0.834000       15.9994           0
+    4276 WT1  2588 TIP3 H1   HT     0.417000        1.0080           0
+    4277 WT1  2588 TIP3 H2   HT     0.417000        1.0080           0
+    4278 WT1  2589 TIP3 OH2  OT    -0.834000       15.9994           0
+    4279 WT1  2589 TIP3 H1   HT     0.417000        1.0080           0
+    4280 WT1  2589 TIP3 H2   HT     0.417000        1.0080           0
+    4281 WT1  2590 TIP3 OH2  OT    -0.834000       15.9994           0
+    4282 WT1  2590 TIP3 H1   HT     0.417000        1.0080           0
+    4283 WT1  2590 TIP3 H2   HT     0.417000        1.0080           0
+    4284 WT1  2591 TIP3 OH2  OT    -0.834000       15.9994           0
+    4285 WT1  2591 TIP3 H1   HT     0.417000        1.0080           0
+    4286 WT1  2591 TIP3 H2   HT     0.417000        1.0080           0
+    4287 WT1  2592 TIP3 OH2  OT    -0.834000       15.9994           0
+    4288 WT1  2592 TIP3 H1   HT     0.417000        1.0080           0
+    4289 WT1  2592 TIP3 H2   HT     0.417000        1.0080           0
+    4290 WT1  2593 TIP3 OH2  OT    -0.834000       15.9994           0
+    4291 WT1  2593 TIP3 H1   HT     0.417000        1.0080           0
+    4292 WT1  2593 TIP3 H2   HT     0.417000        1.0080           0
+    4293 WT1  2594 TIP3 OH2  OT    -0.834000       15.9994           0
+    4294 WT1  2594 TIP3 H1   HT     0.417000        1.0080           0
+    4295 WT1  2594 TIP3 H2   HT     0.417000        1.0080           0
+    4296 WT1  2595 TIP3 OH2  OT    -0.834000       15.9994           0
+    4297 WT1  2595 TIP3 H1   HT     0.417000        1.0080           0
+    4298 WT1  2595 TIP3 H2   HT     0.417000        1.0080           0
+    4299 WT1  2596 TIP3 OH2  OT    -0.834000       15.9994           0
+    4300 WT1  2596 TIP3 H1   HT     0.417000        1.0080           0
+    4301 WT1  2596 TIP3 H2   HT     0.417000        1.0080           0
+    4302 WT1  2598 TIP3 OH2  OT    -0.834000       15.9994           0
+    4303 WT1  2598 TIP3 H1   HT     0.417000        1.0080           0
+    4304 WT1  2598 TIP3 H2   HT     0.417000        1.0080           0
+    4305 WT1  2606 TIP3 OH2  OT    -0.834000       15.9994           0
+    4306 WT1  2606 TIP3 H1   HT     0.417000        1.0080           0
+    4307 WT1  2606 TIP3 H2   HT     0.417000        1.0080           0
+    4308 WT1  2607 TIP3 OH2  OT    -0.834000       15.9994           0
+    4309 WT1  2607 TIP3 H1   HT     0.417000        1.0080           0
+    4310 WT1  2607 TIP3 H2   HT     0.417000        1.0080           0
+    4311 WT1  2608 TIP3 OH2  OT    -0.834000       15.9994           0
+    4312 WT1  2608 TIP3 H1   HT     0.417000        1.0080           0
+    4313 WT1  2608 TIP3 H2   HT     0.417000        1.0080           0
+    4314 WT1  2609 TIP3 OH2  OT    -0.834000       15.9994           0
+    4315 WT1  2609 TIP3 H1   HT     0.417000        1.0080           0
+    4316 WT1  2609 TIP3 H2   HT     0.417000        1.0080           0
+    4317 WT1  2610 TIP3 OH2  OT    -0.834000       15.9994           0
+    4318 WT1  2610 TIP3 H1   HT     0.417000        1.0080           0
+    4319 WT1  2610 TIP3 H2   HT     0.417000        1.0080           0
+    4320 WT1  2612 TIP3 OH2  OT    -0.834000       15.9994           0
+    4321 WT1  2612 TIP3 H1   HT     0.417000        1.0080           0
+    4322 WT1  2612 TIP3 H2   HT     0.417000        1.0080           0
+    4323 WT1  2614 TIP3 OH2  OT    -0.834000       15.9994           0
+    4324 WT1  2614 TIP3 H1   HT     0.417000        1.0080           0
+    4325 WT1  2614 TIP3 H2   HT     0.417000        1.0080           0
+    4326 WT1  2616 TIP3 OH2  OT    -0.834000       15.9994           0
+    4327 WT1  2616 TIP3 H1   HT     0.417000        1.0080           0
+    4328 WT1  2616 TIP3 H2   HT     0.417000        1.0080           0
+    4329 WT1  2617 TIP3 OH2  OT    -0.834000       15.9994           0
+    4330 WT1  2617 TIP3 H1   HT     0.417000        1.0080           0
+    4331 WT1  2617 TIP3 H2   HT     0.417000        1.0080           0
+    4332 WT1  2618 TIP3 OH2  OT    -0.834000       15.9994           0
+    4333 WT1  2618 TIP3 H1   HT     0.417000        1.0080           0
+    4334 WT1  2618 TIP3 H2   HT     0.417000        1.0080           0
+    4335 WT1  2619 TIP3 OH2  OT    -0.834000       15.9994           0
+    4336 WT1  2619 TIP3 H1   HT     0.417000        1.0080           0
+    4337 WT1  2619 TIP3 H2   HT     0.417000        1.0080           0
+    4338 WT1  2622 TIP3 OH2  OT    -0.834000       15.9994           0
+    4339 WT1  2622 TIP3 H1   HT     0.417000        1.0080           0
+    4340 WT1  2622 TIP3 H2   HT     0.417000        1.0080           0
+    4341 WT1  2628 TIP3 OH2  OT    -0.834000       15.9994           0
+    4342 WT1  2628 TIP3 H1   HT     0.417000        1.0080           0
+    4343 WT1  2628 TIP3 H2   HT     0.417000        1.0080           0
+    4344 WT1  2631 TIP3 OH2  OT    -0.834000       15.9994           0
+    4345 WT1  2631 TIP3 H1   HT     0.417000        1.0080           0
+    4346 WT1  2631 TIP3 H2   HT     0.417000        1.0080           0
+    4347 WT1  2632 TIP3 OH2  OT    -0.834000       15.9994           0
+    4348 WT1  2632 TIP3 H1   HT     0.417000        1.0080           0
+    4349 WT1  2632 TIP3 H2   HT     0.417000        1.0080           0
+    4350 WT1  2634 TIP3 OH2  OT    -0.834000       15.9994           0
+    4351 WT1  2634 TIP3 H1   HT     0.417000        1.0080           0
+    4352 WT1  2634 TIP3 H2   HT     0.417000        1.0080           0
+    4353 WT1  2635 TIP3 OH2  OT    -0.834000       15.9994           0
+    4354 WT1  2635 TIP3 H1   HT     0.417000        1.0080           0
+    4355 WT1  2635 TIP3 H2   HT     0.417000        1.0080           0
+    4356 WT1  2637 TIP3 OH2  OT    -0.834000       15.9994           0
+    4357 WT1  2637 TIP3 H1   HT     0.417000        1.0080           0
+    4358 WT1  2637 TIP3 H2   HT     0.417000        1.0080           0
+    4359 WT1  2638 TIP3 OH2  OT    -0.834000       15.9994           0
+    4360 WT1  2638 TIP3 H1   HT     0.417000        1.0080           0
+    4361 WT1  2638 TIP3 H2   HT     0.417000        1.0080           0
+    4362 WT1  2640 TIP3 OH2  OT    -0.834000       15.9994           0
+    4363 WT1  2640 TIP3 H1   HT     0.417000        1.0080           0
+    4364 WT1  2640 TIP3 H2   HT     0.417000        1.0080           0
+    4365 WT1  2644 TIP3 OH2  OT    -0.834000       15.9994           0
+    4366 WT1  2644 TIP3 H1   HT     0.417000        1.0080           0
+    4367 WT1  2644 TIP3 H2   HT     0.417000        1.0080           0
+    4368 WT1  2648 TIP3 OH2  OT    -0.834000       15.9994           0
+    4369 WT1  2648 TIP3 H1   HT     0.417000        1.0080           0
+    4370 WT1  2648 TIP3 H2   HT     0.417000        1.0080           0
+    4371 WT1  2649 TIP3 OH2  OT    -0.834000       15.9994           0
+    4372 WT1  2649 TIP3 H1   HT     0.417000        1.0080           0
+    4373 WT1  2649 TIP3 H2   HT     0.417000        1.0080           0
+    4374 WT1  2650 TIP3 OH2  OT    -0.834000       15.9994           0
+    4375 WT1  2650 TIP3 H1   HT     0.417000        1.0080           0
+    4376 WT1  2650 TIP3 H2   HT     0.417000        1.0080           0
+    4377 WT1  2651 TIP3 OH2  OT    -0.834000       15.9994           0
+    4378 WT1  2651 TIP3 H1   HT     0.417000        1.0080           0
+    4379 WT1  2651 TIP3 H2   HT     0.417000        1.0080           0
+    4380 WT1  2653 TIP3 OH2  OT    -0.834000       15.9994           0
+    4381 WT1  2653 TIP3 H1   HT     0.417000        1.0080           0
+    4382 WT1  2653 TIP3 H2   HT     0.417000        1.0080           0
+    4383 WT1  2654 TIP3 OH2  OT    -0.834000       15.9994           0
+    4384 WT1  2654 TIP3 H1   HT     0.417000        1.0080           0
+    4385 WT1  2654 TIP3 H2   HT     0.417000        1.0080           0
+    4386 WT1  2656 TIP3 OH2  OT    -0.834000       15.9994           0
+    4387 WT1  2656 TIP3 H1   HT     0.417000        1.0080           0
+    4388 WT1  2656 TIP3 H2   HT     0.417000        1.0080           0
+    4389 WT1  2657 TIP3 OH2  OT    -0.834000       15.9994           0
+    4390 WT1  2657 TIP3 H1   HT     0.417000        1.0080           0
+    4391 WT1  2657 TIP3 H2   HT     0.417000        1.0080           0
+    4392 WT1  2658 TIP3 OH2  OT    -0.834000       15.9994           0
+    4393 WT1  2658 TIP3 H1   HT     0.417000        1.0080           0
+    4394 WT1  2658 TIP3 H2   HT     0.417000        1.0080           0
+    4395 WT1  2659 TIP3 OH2  OT    -0.834000       15.9994           0
+    4396 WT1  2659 TIP3 H1   HT     0.417000        1.0080           0
+    4397 WT1  2659 TIP3 H2   HT     0.417000        1.0080           0
+    4398 WT1  2662 TIP3 OH2  OT    -0.834000       15.9994           0
+    4399 WT1  2662 TIP3 H1   HT     0.417000        1.0080           0
+    4400 WT1  2662 TIP3 H2   HT     0.417000        1.0080           0
+    4401 WT1  2667 TIP3 OH2  OT    -0.834000       15.9994           0
+    4402 WT1  2667 TIP3 H1   HT     0.417000        1.0080           0
+    4403 WT1  2667 TIP3 H2   HT     0.417000        1.0080           0
+    4404 WT1  2669 TIP3 OH2  OT    -0.834000       15.9994           0
+    4405 WT1  2669 TIP3 H1   HT     0.417000        1.0080           0
+    4406 WT1  2669 TIP3 H2   HT     0.417000        1.0080           0
+    4407 WT1  2670 TIP3 OH2  OT    -0.834000       15.9994           0
+    4408 WT1  2670 TIP3 H1   HT     0.417000        1.0080           0
+    4409 WT1  2670 TIP3 H2   HT     0.417000        1.0080           0
+    4410 WT1  2672 TIP3 OH2  OT    -0.834000       15.9994           0
+    4411 WT1  2672 TIP3 H1   HT     0.417000        1.0080           0
+    4412 WT1  2672 TIP3 H2   HT     0.417000        1.0080           0
+    4413 WT1  2673 TIP3 OH2  OT    -0.834000       15.9994           0
+    4414 WT1  2673 TIP3 H1   HT     0.417000        1.0080           0
+    4415 WT1  2673 TIP3 H2   HT     0.417000        1.0080           0
+    4416 WT1  2674 TIP3 OH2  OT    -0.834000       15.9994           0
+    4417 WT1  2674 TIP3 H1   HT     0.417000        1.0080           0
+    4418 WT1  2674 TIP3 H2   HT     0.417000        1.0080           0
+    4419 WT1  2675 TIP3 OH2  OT    -0.834000       15.9994           0
+    4420 WT1  2675 TIP3 H1   HT     0.417000        1.0080           0
+    4421 WT1  2675 TIP3 H2   HT     0.417000        1.0080           0
+    4422 WT1  2676 TIP3 OH2  OT    -0.834000       15.9994           0
+    4423 WT1  2676 TIP3 H1   HT     0.417000        1.0080           0
+    4424 WT1  2676 TIP3 H2   HT     0.417000        1.0080           0
+    4425 WT1  2677 TIP3 OH2  OT    -0.834000       15.9994           0
+    4426 WT1  2677 TIP3 H1   HT     0.417000        1.0080           0
+    4427 WT1  2677 TIP3 H2   HT     0.417000        1.0080           0
+    4428 WT1  2678 TIP3 OH2  OT    -0.834000       15.9994           0
+    4429 WT1  2678 TIP3 H1   HT     0.417000        1.0080           0
+    4430 WT1  2678 TIP3 H2   HT     0.417000        1.0080           0
+    4431 WT1  2679 TIP3 OH2  OT    -0.834000       15.9994           0
+    4432 WT1  2679 TIP3 H1   HT     0.417000        1.0080           0
+    4433 WT1  2679 TIP3 H2   HT     0.417000        1.0080           0
+    4434 WT1  2680 TIP3 OH2  OT    -0.834000       15.9994           0
+    4435 WT1  2680 TIP3 H1   HT     0.417000        1.0080           0
+    4436 WT1  2680 TIP3 H2   HT     0.417000        1.0080           0
+    4437 WT1  2681 TIP3 OH2  OT    -0.834000       15.9994           0
+    4438 WT1  2681 TIP3 H1   HT     0.417000        1.0080           0
+    4439 WT1  2681 TIP3 H2   HT     0.417000        1.0080           0
+    4440 WT1  2682 TIP3 OH2  OT    -0.834000       15.9994           0
+    4441 WT1  2682 TIP3 H1   HT     0.417000        1.0080           0
+    4442 WT1  2682 TIP3 H2   HT     0.417000        1.0080           0
+    4443 WT1  2683 TIP3 OH2  OT    -0.834000       15.9994           0
+    4444 WT1  2683 TIP3 H1   HT     0.417000        1.0080           0
+    4445 WT1  2683 TIP3 H2   HT     0.417000        1.0080           0
+    4446 WT1  2684 TIP3 OH2  OT    -0.834000       15.9994           0
+    4447 WT1  2684 TIP3 H1   HT     0.417000        1.0080           0
+    4448 WT1  2684 TIP3 H2   HT     0.417000        1.0080           0
+    4449 WT1  2689 TIP3 OH2  OT    -0.834000       15.9994           0
+    4450 WT1  2689 TIP3 H1   HT     0.417000        1.0080           0
+    4451 WT1  2689 TIP3 H2   HT     0.417000        1.0080           0
+    4452 WT1  2690 TIP3 OH2  OT    -0.834000       15.9994           0
+    4453 WT1  2690 TIP3 H1   HT     0.417000        1.0080           0
+    4454 WT1  2690 TIP3 H2   HT     0.417000        1.0080           0
+    4455 WT1  2691 TIP3 OH2  OT    -0.834000       15.9994           0
+    4456 WT1  2691 TIP3 H1   HT     0.417000        1.0080           0
+    4457 WT1  2691 TIP3 H2   HT     0.417000        1.0080           0
+    4458 WT1  2692 TIP3 OH2  OT    -0.834000       15.9994           0
+    4459 WT1  2692 TIP3 H1   HT     0.417000        1.0080           0
+    4460 WT1  2692 TIP3 H2   HT     0.417000        1.0080           0
+    4461 WT1  2693 TIP3 OH2  OT    -0.834000       15.9994           0
+    4462 WT1  2693 TIP3 H1   HT     0.417000        1.0080           0
+    4463 WT1  2693 TIP3 H2   HT     0.417000        1.0080           0
+    4464 WT1  2694 TIP3 OH2  OT    -0.834000       15.9994           0
+    4465 WT1  2694 TIP3 H1   HT     0.417000        1.0080           0
+    4466 WT1  2694 TIP3 H2   HT     0.417000        1.0080           0
+    4467 WT1  2695 TIP3 OH2  OT    -0.834000       15.9994           0
+    4468 WT1  2695 TIP3 H1   HT     0.417000        1.0080           0
+    4469 WT1  2695 TIP3 H2   HT     0.417000        1.0080           0
+    4470 WT1  2696 TIP3 OH2  OT    -0.834000       15.9994           0
+    4471 WT1  2696 TIP3 H1   HT     0.417000        1.0080           0
+    4472 WT1  2696 TIP3 H2   HT     0.417000        1.0080           0
+    4473 WT1  2697 TIP3 OH2  OT    -0.834000       15.9994           0
+    4474 WT1  2697 TIP3 H1   HT     0.417000        1.0080           0
+    4475 WT1  2697 TIP3 H2   HT     0.417000        1.0080           0
+    4476 WT1  2698 TIP3 OH2  OT    -0.834000       15.9994           0
+    4477 WT1  2698 TIP3 H1   HT     0.417000        1.0080           0
+    4478 WT1  2698 TIP3 H2   HT     0.417000        1.0080           0
+    4479 WT1  2699 TIP3 OH2  OT    -0.834000       15.9994           0
+    4480 WT1  2699 TIP3 H1   HT     0.417000        1.0080           0
+    4481 WT1  2699 TIP3 H2   HT     0.417000        1.0080           0
+    4482 WT1  2701 TIP3 OH2  OT    -0.834000       15.9994           0
+    4483 WT1  2701 TIP3 H1   HT     0.417000        1.0080           0
+    4484 WT1  2701 TIP3 H2   HT     0.417000        1.0080           0
+    4485 WT1  2703 TIP3 OH2  OT    -0.834000       15.9994           0
+    4486 WT1  2703 TIP3 H1   HT     0.417000        1.0080           0
+    4487 WT1  2703 TIP3 H2   HT     0.417000        1.0080           0
+    4488 WT1  2704 TIP3 OH2  OT    -0.834000       15.9994           0
+    4489 WT1  2704 TIP3 H1   HT     0.417000        1.0080           0
+    4490 WT1  2704 TIP3 H2   HT     0.417000        1.0080           0
+    4491 WT1  2709 TIP3 OH2  OT    -0.834000       15.9994           0
+    4492 WT1  2709 TIP3 H1   HT     0.417000        1.0080           0
+    4493 WT1  2709 TIP3 H2   HT     0.417000        1.0080           0
+    4494 WT1  2710 TIP3 OH2  OT    -0.834000       15.9994           0
+    4495 WT1  2710 TIP3 H1   HT     0.417000        1.0080           0
+    4496 WT1  2710 TIP3 H2   HT     0.417000        1.0080           0
+    4497 WT1  2712 TIP3 OH2  OT    -0.834000       15.9994           0
+    4498 WT1  2712 TIP3 H1   HT     0.417000        1.0080           0
+    4499 WT1  2712 TIP3 H2   HT     0.417000        1.0080           0
+    4500 WT1  2713 TIP3 OH2  OT    -0.834000       15.9994           0
+    4501 WT1  2713 TIP3 H1   HT     0.417000        1.0080           0
+    4502 WT1  2713 TIP3 H2   HT     0.417000        1.0080           0
+    4503 WT1  2714 TIP3 OH2  OT    -0.834000       15.9994           0
+    4504 WT1  2714 TIP3 H1   HT     0.417000        1.0080           0
+    4505 WT1  2714 TIP3 H2   HT     0.417000        1.0080           0
+    4506 WT1  2715 TIP3 OH2  OT    -0.834000       15.9994           0
+    4507 WT1  2715 TIP3 H1   HT     0.417000        1.0080           0
+    4508 WT1  2715 TIP3 H2   HT     0.417000        1.0080           0
+    4509 WT1  2718 TIP3 OH2  OT    -0.834000       15.9994           0
+    4510 WT1  2718 TIP3 H1   HT     0.417000        1.0080           0
+    4511 WT1  2718 TIP3 H2   HT     0.417000        1.0080           0
+    4512 WT1  2720 TIP3 OH2  OT    -0.834000       15.9994           0
+    4513 WT1  2720 TIP3 H1   HT     0.417000        1.0080           0
+    4514 WT1  2720 TIP3 H2   HT     0.417000        1.0080           0
+    4515 WT1  2721 TIP3 OH2  OT    -0.834000       15.9994           0
+    4516 WT1  2721 TIP3 H1   HT     0.417000        1.0080           0
+    4517 WT1  2721 TIP3 H2   HT     0.417000        1.0080           0
+    4518 WT1  2722 TIP3 OH2  OT    -0.834000       15.9994           0
+    4519 WT1  2722 TIP3 H1   HT     0.417000        1.0080           0
+    4520 WT1  2722 TIP3 H2   HT     0.417000        1.0080           0
+    4521 WT1  2723 TIP3 OH2  OT    -0.834000       15.9994           0
+    4522 WT1  2723 TIP3 H1   HT     0.417000        1.0080           0
+    4523 WT1  2723 TIP3 H2   HT     0.417000        1.0080           0
+    4524 WT1  2724 TIP3 OH2  OT    -0.834000       15.9994           0
+    4525 WT1  2724 TIP3 H1   HT     0.417000        1.0080           0
+    4526 WT1  2724 TIP3 H2   HT     0.417000        1.0080           0
+    4527 WT1  2732 TIP3 OH2  OT    -0.834000       15.9994           0
+    4528 WT1  2732 TIP3 H1   HT     0.417000        1.0080           0
+    4529 WT1  2732 TIP3 H2   HT     0.417000        1.0080           0
+    4530 WT1  2734 TIP3 OH2  OT    -0.834000       15.9994           0
+    4531 WT1  2734 TIP3 H1   HT     0.417000        1.0080           0
+    4532 WT1  2734 TIP3 H2   HT     0.417000        1.0080           0
+    4533 WT1  2735 TIP3 OH2  OT    -0.834000       15.9994           0
+    4534 WT1  2735 TIP3 H1   HT     0.417000        1.0080           0
+    4535 WT1  2735 TIP3 H2   HT     0.417000        1.0080           0
+    4536 WT1  2736 TIP3 OH2  OT    -0.834000       15.9994           0
+    4537 WT1  2736 TIP3 H1   HT     0.417000        1.0080           0
+    4538 WT1  2736 TIP3 H2   HT     0.417000        1.0080           0
+    4539 WT1  2738 TIP3 OH2  OT    -0.834000       15.9994           0
+    4540 WT1  2738 TIP3 H1   HT     0.417000        1.0080           0
+    4541 WT1  2738 TIP3 H2   HT     0.417000        1.0080           0
+    4542 WT1  2739 TIP3 OH2  OT    -0.834000       15.9994           0
+    4543 WT1  2739 TIP3 H1   HT     0.417000        1.0080           0
+    4544 WT1  2739 TIP3 H2   HT     0.417000        1.0080           0
+    4545 WT1  2741 TIP3 OH2  OT    -0.834000       15.9994           0
+    4546 WT1  2741 TIP3 H1   HT     0.417000        1.0080           0
+    4547 WT1  2741 TIP3 H2   HT     0.417000        1.0080           0
+    4548 WT1  2743 TIP3 OH2  OT    -0.834000       15.9994           0
+    4549 WT1  2743 TIP3 H1   HT     0.417000        1.0080           0
+    4550 WT1  2743 TIP3 H2   HT     0.417000        1.0080           0
+    4551 WT1  2744 TIP3 OH2  OT    -0.834000       15.9994           0
+    4552 WT1  2744 TIP3 H1   HT     0.417000        1.0080           0
+    4553 WT1  2744 TIP3 H2   HT     0.417000        1.0080           0
+    4554 WT1  2746 TIP3 OH2  OT    -0.834000       15.9994           0
+    4555 WT1  2746 TIP3 H1   HT     0.417000        1.0080           0
+    4556 WT1  2746 TIP3 H2   HT     0.417000        1.0080           0
+    4557 WT1  2753 TIP3 OH2  OT    -0.834000       15.9994           0
+    4558 WT1  2753 TIP3 H1   HT     0.417000        1.0080           0
+    4559 WT1  2753 TIP3 H2   HT     0.417000        1.0080           0
+    4560 WT1  2754 TIP3 OH2  OT    -0.834000       15.9994           0
+    4561 WT1  2754 TIP3 H1   HT     0.417000        1.0080           0
+    4562 WT1  2754 TIP3 H2   HT     0.417000        1.0080           0
+    4563 WT1  2755 TIP3 OH2  OT    -0.834000       15.9994           0
+    4564 WT1  2755 TIP3 H1   HT     0.417000        1.0080           0
+    4565 WT1  2755 TIP3 H2   HT     0.417000        1.0080           0
+    4566 WT1  2756 TIP3 OH2  OT    -0.834000       15.9994           0
+    4567 WT1  2756 TIP3 H1   HT     0.417000        1.0080           0
+    4568 WT1  2756 TIP3 H2   HT     0.417000        1.0080           0
+    4569 WT1  2758 TIP3 OH2  OT    -0.834000       15.9994           0
+    4570 WT1  2758 TIP3 H1   HT     0.417000        1.0080           0
+    4571 WT1  2758 TIP3 H2   HT     0.417000        1.0080           0
+    4572 WT1  2760 TIP3 OH2  OT    -0.834000       15.9994           0
+    4573 WT1  2760 TIP3 H1   HT     0.417000        1.0080           0
+    4574 WT1  2760 TIP3 H2   HT     0.417000        1.0080           0
+    4575 WT1  2761 TIP3 OH2  OT    -0.834000       15.9994           0
+    4576 WT1  2761 TIP3 H1   HT     0.417000        1.0080           0
+    4577 WT1  2761 TIP3 H2   HT     0.417000        1.0080           0
+    4578 WT1  2762 TIP3 OH2  OT    -0.834000       15.9994           0
+    4579 WT1  2762 TIP3 H1   HT     0.417000        1.0080           0
+    4580 WT1  2762 TIP3 H2   HT     0.417000        1.0080           0
+    4581 WT1  2767 TIP3 OH2  OT    -0.834000       15.9994           0
+    4582 WT1  2767 TIP3 H1   HT     0.417000        1.0080           0
+    4583 WT1  2767 TIP3 H2   HT     0.417000        1.0080           0
+    4584 WT1  2774 TIP3 OH2  OT    -0.834000       15.9994           0
+    4585 WT1  2774 TIP3 H1   HT     0.417000        1.0080           0
+    4586 WT1  2774 TIP3 H2   HT     0.417000        1.0080           0
+    4587 WT1  2775 TIP3 OH2  OT    -0.834000       15.9994           0
+    4588 WT1  2775 TIP3 H1   HT     0.417000        1.0080           0
+    4589 WT1  2775 TIP3 H2   HT     0.417000        1.0080           0
+    4590 WT1  2777 TIP3 OH2  OT    -0.834000       15.9994           0
+    4591 WT1  2777 TIP3 H1   HT     0.417000        1.0080           0
+    4592 WT1  2777 TIP3 H2   HT     0.417000        1.0080           0
+    4593 WT1  2778 TIP3 OH2  OT    -0.834000       15.9994           0
+    4594 WT1  2778 TIP3 H1   HT     0.417000        1.0080           0
+    4595 WT1  2778 TIP3 H2   HT     0.417000        1.0080           0
+    4596 WT1  2779 TIP3 OH2  OT    -0.834000       15.9994           0
+    4597 WT1  2779 TIP3 H1   HT     0.417000        1.0080           0
+    4598 WT1  2779 TIP3 H2   HT     0.417000        1.0080           0
+    4599 WT1  2780 TIP3 OH2  OT    -0.834000       15.9994           0
+    4600 WT1  2780 TIP3 H1   HT     0.417000        1.0080           0
+    4601 WT1  2780 TIP3 H2   HT     0.417000        1.0080           0
+    4602 WT1  2781 TIP3 OH2  OT    -0.834000       15.9994           0
+    4603 WT1  2781 TIP3 H1   HT     0.417000        1.0080           0
+    4604 WT1  2781 TIP3 H2   HT     0.417000        1.0080           0
+    4605 WT1  2782 TIP3 OH2  OT    -0.834000       15.9994           0
+    4606 WT1  2782 TIP3 H1   HT     0.417000        1.0080           0
+    4607 WT1  2782 TIP3 H2   HT     0.417000        1.0080           0
+    4608 WT1  2783 TIP3 OH2  OT    -0.834000       15.9994           0
+    4609 WT1  2783 TIP3 H1   HT     0.417000        1.0080           0
+    4610 WT1  2783 TIP3 H2   HT     0.417000        1.0080           0
+    4611 WT1  2784 TIP3 OH2  OT    -0.834000       15.9994           0
+    4612 WT1  2784 TIP3 H1   HT     0.417000        1.0080           0
+    4613 WT1  2784 TIP3 H2   HT     0.417000        1.0080           0
+    4614 WT1  2785 TIP3 OH2  OT    -0.834000       15.9994           0
+    4615 WT1  2785 TIP3 H1   HT     0.417000        1.0080           0
+    4616 WT1  2785 TIP3 H2   HT     0.417000        1.0080           0
+    4617 WT1  2786 TIP3 OH2  OT    -0.834000       15.9994           0
+    4618 WT1  2786 TIP3 H1   HT     0.417000        1.0080           0
+    4619 WT1  2786 TIP3 H2   HT     0.417000        1.0080           0
+    4620 WT1  2790 TIP3 OH2  OT    -0.834000       15.9994           0
+    4621 WT1  2790 TIP3 H1   HT     0.417000        1.0080           0
+    4622 WT1  2790 TIP3 H2   HT     0.417000        1.0080           0
+    4623 WT1  2794 TIP3 OH2  OT    -0.834000       15.9994           0
+    4624 WT1  2794 TIP3 H1   HT     0.417000        1.0080           0
+    4625 WT1  2794 TIP3 H2   HT     0.417000        1.0080           0
+    4626 WT1  2795 TIP3 OH2  OT    -0.834000       15.9994           0
+    4627 WT1  2795 TIP3 H1   HT     0.417000        1.0080           0
+    4628 WT1  2795 TIP3 H2   HT     0.417000        1.0080           0
+    4629 WT1  2796 TIP3 OH2  OT    -0.834000       15.9994           0
+    4630 WT1  2796 TIP3 H1   HT     0.417000        1.0080           0
+    4631 WT1  2796 TIP3 H2   HT     0.417000        1.0080           0
+    4632 WT1  2798 TIP3 OH2  OT    -0.834000       15.9994           0
+    4633 WT1  2798 TIP3 H1   HT     0.417000        1.0080           0
+    4634 WT1  2798 TIP3 H2   HT     0.417000        1.0080           0
+    4635 WT1  2799 TIP3 OH2  OT    -0.834000       15.9994           0
+    4636 WT1  2799 TIP3 H1   HT     0.417000        1.0080           0
+    4637 WT1  2799 TIP3 H2   HT     0.417000        1.0080           0
+    4638 WT1  2800 TIP3 OH2  OT    -0.834000       15.9994           0
+    4639 WT1  2800 TIP3 H1   HT     0.417000        1.0080           0
+    4640 WT1  2800 TIP3 H2   HT     0.417000        1.0080           0
+    4641 WT1  2801 TIP3 OH2  OT    -0.834000       15.9994           0
+    4642 WT1  2801 TIP3 H1   HT     0.417000        1.0080           0
+    4643 WT1  2801 TIP3 H2   HT     0.417000        1.0080           0
+    4644 WT1  2802 TIP3 OH2  OT    -0.834000       15.9994           0
+    4645 WT1  2802 TIP3 H1   HT     0.417000        1.0080           0
+    4646 WT1  2802 TIP3 H2   HT     0.417000        1.0080           0
+    4647 WT1  2803 TIP3 OH2  OT    -0.834000       15.9994           0
+    4648 WT1  2803 TIP3 H1   HT     0.417000        1.0080           0
+    4649 WT1  2803 TIP3 H2   HT     0.417000        1.0080           0
+    4650 WT1  2805 TIP3 OH2  OT    -0.834000       15.9994           0
+    4651 WT1  2805 TIP3 H1   HT     0.417000        1.0080           0
+    4652 WT1  2805 TIP3 H2   HT     0.417000        1.0080           0
+    4653 WT1  2806 TIP3 OH2  OT    -0.834000       15.9994           0
+    4654 WT1  2806 TIP3 H1   HT     0.417000        1.0080           0
+    4655 WT1  2806 TIP3 H2   HT     0.417000        1.0080           0
+    4656 WT1  2807 TIP3 OH2  OT    -0.834000       15.9994           0
+    4657 WT1  2807 TIP3 H1   HT     0.417000        1.0080           0
+    4658 WT1  2807 TIP3 H2   HT     0.417000        1.0080           0
+    4659 WT1  2808 TIP3 OH2  OT    -0.834000       15.9994           0
+    4660 WT1  2808 TIP3 H1   HT     0.417000        1.0080           0
+    4661 WT1  2808 TIP3 H2   HT     0.417000        1.0080           0
+    4662 WT1  2815 TIP3 OH2  OT    -0.834000       15.9994           0
+    4663 WT1  2815 TIP3 H1   HT     0.417000        1.0080           0
+    4664 WT1  2815 TIP3 H2   HT     0.417000        1.0080           0
+    4665 WT1  2818 TIP3 OH2  OT    -0.834000       15.9994           0
+    4666 WT1  2818 TIP3 H1   HT     0.417000        1.0080           0
+    4667 WT1  2818 TIP3 H2   HT     0.417000        1.0080           0
+    4668 WT1  2819 TIP3 OH2  OT    -0.834000       15.9994           0
+    4669 WT1  2819 TIP3 H1   HT     0.417000        1.0080           0
+    4670 WT1  2819 TIP3 H2   HT     0.417000        1.0080           0
+    4671 WT1  2820 TIP3 OH2  OT    -0.834000       15.9994           0
+    4672 WT1  2820 TIP3 H1   HT     0.417000        1.0080           0
+    4673 WT1  2820 TIP3 H2   HT     0.417000        1.0080           0
+    4674 WT1  2822 TIP3 OH2  OT    -0.834000       15.9994           0
+    4675 WT1  2822 TIP3 H1   HT     0.417000        1.0080           0
+    4676 WT1  2822 TIP3 H2   HT     0.417000        1.0080           0
+    4677 WT1  2823 TIP3 OH2  OT    -0.834000       15.9994           0
+    4678 WT1  2823 TIP3 H1   HT     0.417000        1.0080           0
+    4679 WT1  2823 TIP3 H2   HT     0.417000        1.0080           0
+    4680 WT1  2824 TIP3 OH2  OT    -0.834000       15.9994           0
+    4681 WT1  2824 TIP3 H1   HT     0.417000        1.0080           0
+    4682 WT1  2824 TIP3 H2   HT     0.417000        1.0080           0
+    4683 WT1  2825 TIP3 OH2  OT    -0.834000       15.9994           0
+    4684 WT1  2825 TIP3 H1   HT     0.417000        1.0080           0
+    4685 WT1  2825 TIP3 H2   HT     0.417000        1.0080           0
+    4686 WT1  2826 TIP3 OH2  OT    -0.834000       15.9994           0
+    4687 WT1  2826 TIP3 H1   HT     0.417000        1.0080           0
+    4688 WT1  2826 TIP3 H2   HT     0.417000        1.0080           0
+    4689 WT1  2827 TIP3 OH2  OT    -0.834000       15.9994           0
+    4690 WT1  2827 TIP3 H1   HT     0.417000        1.0080           0
+    4691 WT1  2827 TIP3 H2   HT     0.417000        1.0080           0
+    4692 WT1  2829 TIP3 OH2  OT    -0.834000       15.9994           0
+    4693 WT1  2829 TIP3 H1   HT     0.417000        1.0080           0
+    4694 WT1  2829 TIP3 H2   HT     0.417000        1.0080           0
+    4695 WT1  2830 TIP3 OH2  OT    -0.834000       15.9994           0
+    4696 WT1  2830 TIP3 H1   HT     0.417000        1.0080           0
+    4697 WT1  2830 TIP3 H2   HT     0.417000        1.0080           0
+    4698 WT1  2831 TIP3 OH2  OT    -0.834000       15.9994           0
+    4699 WT1  2831 TIP3 H1   HT     0.417000        1.0080           0
+    4700 WT1  2831 TIP3 H2   HT     0.417000        1.0080           0
+    4701 WT1  2832 TIP3 OH2  OT    -0.834000       15.9994           0
+    4702 WT1  2832 TIP3 H1   HT     0.417000        1.0080           0
+    4703 WT1  2832 TIP3 H2   HT     0.417000        1.0080           0
+    4704 WT1  2838 TIP3 OH2  OT    -0.834000       15.9994           0
+    4705 WT1  2838 TIP3 H1   HT     0.417000        1.0080           0
+    4706 WT1  2838 TIP3 H2   HT     0.417000        1.0080           0
+    4707 WT1  2843 TIP3 OH2  OT    -0.834000       15.9994           0
+    4708 WT1  2843 TIP3 H1   HT     0.417000        1.0080           0
+    4709 WT1  2843 TIP3 H2   HT     0.417000        1.0080           0
+    4710 WT1  2844 TIP3 OH2  OT    -0.834000       15.9994           0
+    4711 WT1  2844 TIP3 H1   HT     0.417000        1.0080           0
+    4712 WT1  2844 TIP3 H2   HT     0.417000        1.0080           0
+    4713 WT1  2845 TIP3 OH2  OT    -0.834000       15.9994           0
+    4714 WT1  2845 TIP3 H1   HT     0.417000        1.0080           0
+    4715 WT1  2845 TIP3 H2   HT     0.417000        1.0080           0
+    4716 WT1  2846 TIP3 OH2  OT    -0.834000       15.9994           0
+    4717 WT1  2846 TIP3 H1   HT     0.417000        1.0080           0
+    4718 WT1  2846 TIP3 H2   HT     0.417000        1.0080           0
+    4719 WT1  2847 TIP3 OH2  OT    -0.834000       15.9994           0
+    4720 WT1  2847 TIP3 H1   HT     0.417000        1.0080           0
+    4721 WT1  2847 TIP3 H2   HT     0.417000        1.0080           0
+    4722 WT1  2848 TIP3 OH2  OT    -0.834000       15.9994           0
+    4723 WT1  2848 TIP3 H1   HT     0.417000        1.0080           0
+    4724 WT1  2848 TIP3 H2   HT     0.417000        1.0080           0
+    4725 WT1  2853 TIP3 OH2  OT    -0.834000       15.9994           0
+    4726 WT1  2853 TIP3 H1   HT     0.417000        1.0080           0
+    4727 WT1  2853 TIP3 H2   HT     0.417000        1.0080           0
+    4728 WT1  2857 TIP3 OH2  OT    -0.834000       15.9994           0
+    4729 WT1  2857 TIP3 H1   HT     0.417000        1.0080           0
+    4730 WT1  2857 TIP3 H2   HT     0.417000        1.0080           0
+    4731 WT1  2859 TIP3 OH2  OT    -0.834000       15.9994           0
+    4732 WT1  2859 TIP3 H1   HT     0.417000        1.0080           0
+    4733 WT1  2859 TIP3 H2   HT     0.417000        1.0080           0
+    4734 WT1  2861 TIP3 OH2  OT    -0.834000       15.9994           0
+    4735 WT1  2861 TIP3 H1   HT     0.417000        1.0080           0
+    4736 WT1  2861 TIP3 H2   HT     0.417000        1.0080           0
+    4737 WT1  2865 TIP3 OH2  OT    -0.834000       15.9994           0
+    4738 WT1  2865 TIP3 H1   HT     0.417000        1.0080           0
+    4739 WT1  2865 TIP3 H2   HT     0.417000        1.0080           0
+    4740 WT1  2867 TIP3 OH2  OT    -0.834000       15.9994           0
+    4741 WT1  2867 TIP3 H1   HT     0.417000        1.0080           0
+    4742 WT1  2867 TIP3 H2   HT     0.417000        1.0080           0
+    4743 WT1  2869 TIP3 OH2  OT    -0.834000       15.9994           0
+    4744 WT1  2869 TIP3 H1   HT     0.417000        1.0080           0
+    4745 WT1  2869 TIP3 H2   HT     0.417000        1.0080           0
+    4746 WT1  2871 TIP3 OH2  OT    -0.834000       15.9994           0
+    4747 WT1  2871 TIP3 H1   HT     0.417000        1.0080           0
+    4748 WT1  2871 TIP3 H2   HT     0.417000        1.0080           0
+    4749 WT1  2874 TIP3 OH2  OT    -0.834000       15.9994           0
+    4750 WT1  2874 TIP3 H1   HT     0.417000        1.0080           0
+    4751 WT1  2874 TIP3 H2   HT     0.417000        1.0080           0
+    4752 WT1  2877 TIP3 OH2  OT    -0.834000       15.9994           0
+    4753 WT1  2877 TIP3 H1   HT     0.417000        1.0080           0
+    4754 WT1  2877 TIP3 H2   HT     0.417000        1.0080           0
+    4755 WT1  2878 TIP3 OH2  OT    -0.834000       15.9994           0
+    4756 WT1  2878 TIP3 H1   HT     0.417000        1.0080           0
+    4757 WT1  2878 TIP3 H2   HT     0.417000        1.0080           0
+    4758 WT1  2880 TIP3 OH2  OT    -0.834000       15.9994           0
+    4759 WT1  2880 TIP3 H1   HT     0.417000        1.0080           0
+    4760 WT1  2880 TIP3 H2   HT     0.417000        1.0080           0
+    4761 WT1  2882 TIP3 OH2  OT    -0.834000       15.9994           0
+    4762 WT1  2882 TIP3 H1   HT     0.417000        1.0080           0
+    4763 WT1  2882 TIP3 H2   HT     0.417000        1.0080           0
+    4764 WT1  2883 TIP3 OH2  OT    -0.834000       15.9994           0
+    4765 WT1  2883 TIP3 H1   HT     0.417000        1.0080           0
+    4766 WT1  2883 TIP3 H2   HT     0.417000        1.0080           0
+    4767 WT1  2884 TIP3 OH2  OT    -0.834000       15.9994           0
+    4768 WT1  2884 TIP3 H1   HT     0.417000        1.0080           0
+    4769 WT1  2884 TIP3 H2   HT     0.417000        1.0080           0
+    4770 WT1  2885 TIP3 OH2  OT    -0.834000       15.9994           0
+    4771 WT1  2885 TIP3 H1   HT     0.417000        1.0080           0
+    4772 WT1  2885 TIP3 H2   HT     0.417000        1.0080           0
+    4773 WT1  2887 TIP3 OH2  OT    -0.834000       15.9994           0
+    4774 WT1  2887 TIP3 H1   HT     0.417000        1.0080           0
+    4775 WT1  2887 TIP3 H2   HT     0.417000        1.0080           0
+    4776 WT1  2888 TIP3 OH2  OT    -0.834000       15.9994           0
+    4777 WT1  2888 TIP3 H1   HT     0.417000        1.0080           0
+    4778 WT1  2888 TIP3 H2   HT     0.417000        1.0080           0
+    4779 WT1  2890 TIP3 OH2  OT    -0.834000       15.9994           0
+    4780 WT1  2890 TIP3 H1   HT     0.417000        1.0080           0
+    4781 WT1  2890 TIP3 H2   HT     0.417000        1.0080           0
+    4782 WT1  2891 TIP3 OH2  OT    -0.834000       15.9994           0
+    4783 WT1  2891 TIP3 H1   HT     0.417000        1.0080           0
+    4784 WT1  2891 TIP3 H2   HT     0.417000        1.0080           0
+    4785 WT1  2893 TIP3 OH2  OT    -0.834000       15.9994           0
+    4786 WT1  2893 TIP3 H1   HT     0.417000        1.0080           0
+    4787 WT1  2893 TIP3 H2   HT     0.417000        1.0080           0
+    4788 WT1  2897 TIP3 OH2  OT    -0.834000       15.9994           0
+    4789 WT1  2897 TIP3 H1   HT     0.417000        1.0080           0
+    4790 WT1  2897 TIP3 H2   HT     0.417000        1.0080           0
+    4791 WT1  2899 TIP3 OH2  OT    -0.834000       15.9994           0
+    4792 WT1  2899 TIP3 H1   HT     0.417000        1.0080           0
+    4793 WT1  2899 TIP3 H2   HT     0.417000        1.0080           0
+    4794 WT1  2900 TIP3 OH2  OT    -0.834000       15.9994           0
+    4795 WT1  2900 TIP3 H1   HT     0.417000        1.0080           0
+    4796 WT1  2900 TIP3 H2   HT     0.417000        1.0080           0
+    4797 WT1  2901 TIP3 OH2  OT    -0.834000       15.9994           0
+    4798 WT1  2901 TIP3 H1   HT     0.417000        1.0080           0
+    4799 WT1  2901 TIP3 H2   HT     0.417000        1.0080           0
+    4800 WT1  2902 TIP3 OH2  OT    -0.834000       15.9994           0
+    4801 WT1  2902 TIP3 H1   HT     0.417000        1.0080           0
+    4802 WT1  2902 TIP3 H2   HT     0.417000        1.0080           0
+    4803 WT1  2903 TIP3 OH2  OT    -0.834000       15.9994           0
+    4804 WT1  2903 TIP3 H1   HT     0.417000        1.0080           0
+    4805 WT1  2903 TIP3 H2   HT     0.417000        1.0080           0
+    4806 WT1  2905 TIP3 OH2  OT    -0.834000       15.9994           0
+    4807 WT1  2905 TIP3 H1   HT     0.417000        1.0080           0
+    4808 WT1  2905 TIP3 H2   HT     0.417000        1.0080           0
+    4809 WT1  2906 TIP3 OH2  OT    -0.834000       15.9994           0
+    4810 WT1  2906 TIP3 H1   HT     0.417000        1.0080           0
+    4811 WT1  2906 TIP3 H2   HT     0.417000        1.0080           0
+    4812 WT1  2907 TIP3 OH2  OT    -0.834000       15.9994           0
+    4813 WT1  2907 TIP3 H1   HT     0.417000        1.0080           0
+    4814 WT1  2907 TIP3 H2   HT     0.417000        1.0080           0
+    4815 WT1  2908 TIP3 OH2  OT    -0.834000       15.9994           0
+    4816 WT1  2908 TIP3 H1   HT     0.417000        1.0080           0
+    4817 WT1  2908 TIP3 H2   HT     0.417000        1.0080           0
+    4818 WT1  2909 TIP3 OH2  OT    -0.834000       15.9994           0
+    4819 WT1  2909 TIP3 H1   HT     0.417000        1.0080           0
+    4820 WT1  2909 TIP3 H2   HT     0.417000        1.0080           0
+    4821 WT1  2911 TIP3 OH2  OT    -0.834000       15.9994           0
+    4822 WT1  2911 TIP3 H1   HT     0.417000        1.0080           0
+    4823 WT1  2911 TIP3 H2   HT     0.417000        1.0080           0
+    4824 WT1  2913 TIP3 OH2  OT    -0.834000       15.9994           0
+    4825 WT1  2913 TIP3 H1   HT     0.417000        1.0080           0
+    4826 WT1  2913 TIP3 H2   HT     0.417000        1.0080           0
+    4827 WT1  2915 TIP3 OH2  OT    -0.834000       15.9994           0
+    4828 WT1  2915 TIP3 H1   HT     0.417000        1.0080           0
+    4829 WT1  2915 TIP3 H2   HT     0.417000        1.0080           0
+    4830 WT1  2918 TIP3 OH2  OT    -0.834000       15.9994           0
+    4831 WT1  2918 TIP3 H1   HT     0.417000        1.0080           0
+    4832 WT1  2918 TIP3 H2   HT     0.417000        1.0080           0
+    4833 WT1  2919 TIP3 OH2  OT    -0.834000       15.9994           0
+    4834 WT1  2919 TIP3 H1   HT     0.417000        1.0080           0
+    4835 WT1  2919 TIP3 H2   HT     0.417000        1.0080           0
+    4836 WT1  2920 TIP3 OH2  OT    -0.834000       15.9994           0
+    4837 WT1  2920 TIP3 H1   HT     0.417000        1.0080           0
+    4838 WT1  2920 TIP3 H2   HT     0.417000        1.0080           0
+    4839 WT1  2922 TIP3 OH2  OT    -0.834000       15.9994           0
+    4840 WT1  2922 TIP3 H1   HT     0.417000        1.0080           0
+    4841 WT1  2922 TIP3 H2   HT     0.417000        1.0080           0
+    4842 WT1  2923 TIP3 OH2  OT    -0.834000       15.9994           0
+    4843 WT1  2923 TIP3 H1   HT     0.417000        1.0080           0
+    4844 WT1  2923 TIP3 H2   HT     0.417000        1.0080           0
+    4845 WT1  2924 TIP3 OH2  OT    -0.834000       15.9994           0
+    4846 WT1  2924 TIP3 H1   HT     0.417000        1.0080           0
+    4847 WT1  2924 TIP3 H2   HT     0.417000        1.0080           0
+    4848 WT1  2925 TIP3 OH2  OT    -0.834000       15.9994           0
+    4849 WT1  2925 TIP3 H1   HT     0.417000        1.0080           0
+    4850 WT1  2925 TIP3 H2   HT     0.417000        1.0080           0
+    4851 WT1  2926 TIP3 OH2  OT    -0.834000       15.9994           0
+    4852 WT1  2926 TIP3 H1   HT     0.417000        1.0080           0
+    4853 WT1  2926 TIP3 H2   HT     0.417000        1.0080           0
+    4854 WT1  2927 TIP3 OH2  OT    -0.834000       15.9994           0
+    4855 WT1  2927 TIP3 H1   HT     0.417000        1.0080           0
+    4856 WT1  2927 TIP3 H2   HT     0.417000        1.0080           0
+    4857 WT1  2928 TIP3 OH2  OT    -0.834000       15.9994           0
+    4858 WT1  2928 TIP3 H1   HT     0.417000        1.0080           0
+    4859 WT1  2928 TIP3 H2   HT     0.417000        1.0080           0
+    4860 WT1  2929 TIP3 OH2  OT    -0.834000       15.9994           0
+    4861 WT1  2929 TIP3 H1   HT     0.417000        1.0080           0
+    4862 WT1  2929 TIP3 H2   HT     0.417000        1.0080           0
+    4863 WT1  2930 TIP3 OH2  OT    -0.834000       15.9994           0
+    4864 WT1  2930 TIP3 H1   HT     0.417000        1.0080           0
+    4865 WT1  2930 TIP3 H2   HT     0.417000        1.0080           0
+    4866 WT1  2931 TIP3 OH2  OT    -0.834000       15.9994           0
+    4867 WT1  2931 TIP3 H1   HT     0.417000        1.0080           0
+    4868 WT1  2931 TIP3 H2   HT     0.417000        1.0080           0
+    4869 WT1  2932 TIP3 OH2  OT    -0.834000       15.9994           0
+    4870 WT1  2932 TIP3 H1   HT     0.417000        1.0080           0
+    4871 WT1  2932 TIP3 H2   HT     0.417000        1.0080           0
+    4872 WT1  2933 TIP3 OH2  OT    -0.834000       15.9994           0
+    4873 WT1  2933 TIP3 H1   HT     0.417000        1.0080           0
+    4874 WT1  2933 TIP3 H2   HT     0.417000        1.0080           0
+    4875 WT1  2934 TIP3 OH2  OT    -0.834000       15.9994           0
+    4876 WT1  2934 TIP3 H1   HT     0.417000        1.0080           0
+    4877 WT1  2934 TIP3 H2   HT     0.417000        1.0080           0
+    4878 WT1  2938 TIP3 OH2  OT    -0.834000       15.9994           0
+    4879 WT1  2938 TIP3 H1   HT     0.417000        1.0080           0
+    4880 WT1  2938 TIP3 H2   HT     0.417000        1.0080           0
+    4881 WT1  2941 TIP3 OH2  OT    -0.834000       15.9994           0
+    4882 WT1  2941 TIP3 H1   HT     0.417000        1.0080           0
+    4883 WT1  2941 TIP3 H2   HT     0.417000        1.0080           0
+    4884 WT1  2943 TIP3 OH2  OT    -0.834000       15.9994           0
+    4885 WT1  2943 TIP3 H1   HT     0.417000        1.0080           0
+    4886 WT1  2943 TIP3 H2   HT     0.417000        1.0080           0
+    4887 WT1  2944 TIP3 OH2  OT    -0.834000       15.9994           0
+    4888 WT1  2944 TIP3 H1   HT     0.417000        1.0080           0
+    4889 WT1  2944 TIP3 H2   HT     0.417000        1.0080           0
+    4890 WT1  2945 TIP3 OH2  OT    -0.834000       15.9994           0
+    4891 WT1  2945 TIP3 H1   HT     0.417000        1.0080           0
+    4892 WT1  2945 TIP3 H2   HT     0.417000        1.0080           0
+    4893 WT1  2946 TIP3 OH2  OT    -0.834000       15.9994           0
+    4894 WT1  2946 TIP3 H1   HT     0.417000        1.0080           0
+    4895 WT1  2946 TIP3 H2   HT     0.417000        1.0080           0
+    4896 WT1  2947 TIP3 OH2  OT    -0.834000       15.9994           0
+    4897 WT1  2947 TIP3 H1   HT     0.417000        1.0080           0
+    4898 WT1  2947 TIP3 H2   HT     0.417000        1.0080           0
+    4899 WT1  2948 TIP3 OH2  OT    -0.834000       15.9994           0
+    4900 WT1  2948 TIP3 H1   HT     0.417000        1.0080           0
+    4901 WT1  2948 TIP3 H2   HT     0.417000        1.0080           0
+    4902 WT1  2949 TIP3 OH2  OT    -0.834000       15.9994           0
+    4903 WT1  2949 TIP3 H1   HT     0.417000        1.0080           0
+    4904 WT1  2949 TIP3 H2   HT     0.417000        1.0080           0
+    4905 WT1  2952 TIP3 OH2  OT    -0.834000       15.9994           0
+    4906 WT1  2952 TIP3 H1   HT     0.417000        1.0080           0
+    4907 WT1  2952 TIP3 H2   HT     0.417000        1.0080           0
+    4908 WT1  2953 TIP3 OH2  OT    -0.834000       15.9994           0
+    4909 WT1  2953 TIP3 H1   HT     0.417000        1.0080           0
+    4910 WT1  2953 TIP3 H2   HT     0.417000        1.0080           0
+    4911 WT1  2955 TIP3 OH2  OT    -0.834000       15.9994           0
+    4912 WT1  2955 TIP3 H1   HT     0.417000        1.0080           0
+    4913 WT1  2955 TIP3 H2   HT     0.417000        1.0080           0
+    4914 WT1  2960 TIP3 OH2  OT    -0.834000       15.9994           0
+    4915 WT1  2960 TIP3 H1   HT     0.417000        1.0080           0
+    4916 WT1  2960 TIP3 H2   HT     0.417000        1.0080           0
+    4917 WT1  2961 TIP3 OH2  OT    -0.834000       15.9994           0
+    4918 WT1  2961 TIP3 H1   HT     0.417000        1.0080           0
+    4919 WT1  2961 TIP3 H2   HT     0.417000        1.0080           0
+    4920 WT1  2963 TIP3 OH2  OT    -0.834000       15.9994           0
+    4921 WT1  2963 TIP3 H1   HT     0.417000        1.0080           0
+    4922 WT1  2963 TIP3 H2   HT     0.417000        1.0080           0
+    4923 WT1  2964 TIP3 OH2  OT    -0.834000       15.9994           0
+    4924 WT1  2964 TIP3 H1   HT     0.417000        1.0080           0
+    4925 WT1  2964 TIP3 H2   HT     0.417000        1.0080           0
+    4926 WT1  2965 TIP3 OH2  OT    -0.834000       15.9994           0
+    4927 WT1  2965 TIP3 H1   HT     0.417000        1.0080           0
+    4928 WT1  2965 TIP3 H2   HT     0.417000        1.0080           0
+    4929 WT1  2966 TIP3 OH2  OT    -0.834000       15.9994           0
+    4930 WT1  2966 TIP3 H1   HT     0.417000        1.0080           0
+    4931 WT1  2966 TIP3 H2   HT     0.417000        1.0080           0
+    4932 WT1  2967 TIP3 OH2  OT    -0.834000       15.9994           0
+    4933 WT1  2967 TIP3 H1   HT     0.417000        1.0080           0
+    4934 WT1  2967 TIP3 H2   HT     0.417000        1.0080           0
+    4935 WT1  2969 TIP3 OH2  OT    -0.834000       15.9994           0
+    4936 WT1  2969 TIP3 H1   HT     0.417000        1.0080           0
+    4937 WT1  2969 TIP3 H2   HT     0.417000        1.0080           0
+    4938 WT1  2970 TIP3 OH2  OT    -0.834000       15.9994           0
+    4939 WT1  2970 TIP3 H1   HT     0.417000        1.0080           0
+    4940 WT1  2970 TIP3 H2   HT     0.417000        1.0080           0
+    4941 WT1  2973 TIP3 OH2  OT    -0.834000       15.9994           0
+    4942 WT1  2973 TIP3 H1   HT     0.417000        1.0080           0
+    4943 WT1  2973 TIP3 H2   HT     0.417000        1.0080           0
+    4944 WT1  2975 TIP3 OH2  OT    -0.834000       15.9994           0
+    4945 WT1  2975 TIP3 H1   HT     0.417000        1.0080           0
+    4946 WT1  2975 TIP3 H2   HT     0.417000        1.0080           0
+    4947 WT1  2978 TIP3 OH2  OT    -0.834000       15.9994           0
+    4948 WT1  2978 TIP3 H1   HT     0.417000        1.0080           0
+    4949 WT1  2978 TIP3 H2   HT     0.417000        1.0080           0
+    4950 WT1  2979 TIP3 OH2  OT    -0.834000       15.9994           0
+    4951 WT1  2979 TIP3 H1   HT     0.417000        1.0080           0
+    4952 WT1  2979 TIP3 H2   HT     0.417000        1.0080           0
+    4953 WT1  2981 TIP3 OH2  OT    -0.834000       15.9994           0
+    4954 WT1  2981 TIP3 H1   HT     0.417000        1.0080           0
+    4955 WT1  2981 TIP3 H2   HT     0.417000        1.0080           0
+    4956 WT1  2983 TIP3 OH2  OT    -0.834000       15.9994           0
+    4957 WT1  2983 TIP3 H1   HT     0.417000        1.0080           0
+    4958 WT1  2983 TIP3 H2   HT     0.417000        1.0080           0
+    4959 WT1  2984 TIP3 OH2  OT    -0.834000       15.9994           0
+    4960 WT1  2984 TIP3 H1   HT     0.417000        1.0080           0
+    4961 WT1  2984 TIP3 H2   HT     0.417000        1.0080           0
+    4962 WT1  2986 TIP3 OH2  OT    -0.834000       15.9994           0
+    4963 WT1  2986 TIP3 H1   HT     0.417000        1.0080           0
+    4964 WT1  2986 TIP3 H2   HT     0.417000        1.0080           0
+    4965 WT1  2987 TIP3 OH2  OT    -0.834000       15.9994           0
+    4966 WT1  2987 TIP3 H1   HT     0.417000        1.0080           0
+    4967 WT1  2987 TIP3 H2   HT     0.417000        1.0080           0
+    4968 WT1  2989 TIP3 OH2  OT    -0.834000       15.9994           0
+    4969 WT1  2989 TIP3 H1   HT     0.417000        1.0080           0
+    4970 WT1  2989 TIP3 H2   HT     0.417000        1.0080           0
+    4971 WT1  2990 TIP3 OH2  OT    -0.834000       15.9994           0
+    4972 WT1  2990 TIP3 H1   HT     0.417000        1.0080           0
+    4973 WT1  2990 TIP3 H2   HT     0.417000        1.0080           0
+    4974 WT1  2991 TIP3 OH2  OT    -0.834000       15.9994           0
+    4975 WT1  2991 TIP3 H1   HT     0.417000        1.0080           0
+    4976 WT1  2991 TIP3 H2   HT     0.417000        1.0080           0
+    4977 WT1  2992 TIP3 OH2  OT    -0.834000       15.9994           0
+    4978 WT1  2992 TIP3 H1   HT     0.417000        1.0080           0
+    4979 WT1  2992 TIP3 H2   HT     0.417000        1.0080           0
+    4980 WT1  2993 TIP3 OH2  OT    -0.834000       15.9994           0
+    4981 WT1  2993 TIP3 H1   HT     0.417000        1.0080           0
+    4982 WT1  2993 TIP3 H2   HT     0.417000        1.0080           0
+    4983 WT1  2994 TIP3 OH2  OT    -0.834000       15.9994           0
+    4984 WT1  2994 TIP3 H1   HT     0.417000        1.0080           0
+    4985 WT1  2994 TIP3 H2   HT     0.417000        1.0080           0
+    4986 WT1  2996 TIP3 OH2  OT    -0.834000       15.9994           0
+    4987 WT1  2996 TIP3 H1   HT     0.417000        1.0080           0
+    4988 WT1  2996 TIP3 H2   HT     0.417000        1.0080           0
+    4989 WT1  3002 TIP3 OH2  OT    -0.834000       15.9994           0
+    4990 WT1  3002 TIP3 H1   HT     0.417000        1.0080           0
+    4991 WT1  3002 TIP3 H2   HT     0.417000        1.0080           0
+    4992 WT1  3007 TIP3 OH2  OT    -0.834000       15.9994           0
+    4993 WT1  3007 TIP3 H1   HT     0.417000        1.0080           0
+    4994 WT1  3007 TIP3 H2   HT     0.417000        1.0080           0
+    4995 WT1  3008 TIP3 OH2  OT    -0.834000       15.9994           0
+    4996 WT1  3008 TIP3 H1   HT     0.417000        1.0080           0
+    4997 WT1  3008 TIP3 H2   HT     0.417000        1.0080           0
+    4998 WT1  3009 TIP3 OH2  OT    -0.834000       15.9994           0
+    4999 WT1  3009 TIP3 H1   HT     0.417000        1.0080           0
+    5000 WT1  3009 TIP3 H2   HT     0.417000        1.0080           0
+    5001 WT1  3010 TIP3 OH2  OT    -0.834000       15.9994           0
+    5002 WT1  3010 TIP3 H1   HT     0.417000        1.0080           0
+    5003 WT1  3010 TIP3 H2   HT     0.417000        1.0080           0
+    5004 WT1  3012 TIP3 OH2  OT    -0.834000       15.9994           0
+    5005 WT1  3012 TIP3 H1   HT     0.417000        1.0080           0
+    5006 WT1  3012 TIP3 H2   HT     0.417000        1.0080           0
+    5007 WT1  3013 TIP3 OH2  OT    -0.834000       15.9994           0
+    5008 WT1  3013 TIP3 H1   HT     0.417000        1.0080           0
+    5009 WT1  3013 TIP3 H2   HT     0.417000        1.0080           0
+    5010 WT1  3015 TIP3 OH2  OT    -0.834000       15.9994           0
+    5011 WT1  3015 TIP3 H1   HT     0.417000        1.0080           0
+    5012 WT1  3015 TIP3 H2   HT     0.417000        1.0080           0
+    5013 WT1  3016 TIP3 OH2  OT    -0.834000       15.9994           0
+    5014 WT1  3016 TIP3 H1   HT     0.417000        1.0080           0
+    5015 WT1  3016 TIP3 H2   HT     0.417000        1.0080           0
+    5016 WT1  3017 TIP3 OH2  OT    -0.834000       15.9994           0
+    5017 WT1  3017 TIP3 H1   HT     0.417000        1.0080           0
+    5018 WT1  3017 TIP3 H2   HT     0.417000        1.0080           0
+    5019 WT1  3018 TIP3 OH2  OT    -0.834000       15.9994           0
+    5020 WT1  3018 TIP3 H1   HT     0.417000        1.0080           0
+    5021 WT1  3018 TIP3 H2   HT     0.417000        1.0080           0
+    5022 WT1  3019 TIP3 OH2  OT    -0.834000       15.9994           0
+    5023 WT1  3019 TIP3 H1   HT     0.417000        1.0080           0
+    5024 WT1  3019 TIP3 H2   HT     0.417000        1.0080           0
+    5025 WT1  3022 TIP3 OH2  OT    -0.834000       15.9994           0
+    5026 WT1  3022 TIP3 H1   HT     0.417000        1.0080           0
+    5027 WT1  3022 TIP3 H2   HT     0.417000        1.0080           0
+    5028 WT1  3027 TIP3 OH2  OT    -0.834000       15.9994           0
+    5029 WT1  3027 TIP3 H1   HT     0.417000        1.0080           0
+    5030 WT1  3027 TIP3 H2   HT     0.417000        1.0080           0
+    5031 WT1  3028 TIP3 OH2  OT    -0.834000       15.9994           0
+    5032 WT1  3028 TIP3 H1   HT     0.417000        1.0080           0
+    5033 WT1  3028 TIP3 H2   HT     0.417000        1.0080           0
+    5034 WT1  3029 TIP3 OH2  OT    -0.834000       15.9994           0
+    5035 WT1  3029 TIP3 H1   HT     0.417000        1.0080           0
+    5036 WT1  3029 TIP3 H2   HT     0.417000        1.0080           0
+    5037 WT1  3030 TIP3 OH2  OT    -0.834000       15.9994           0
+    5038 WT1  3030 TIP3 H1   HT     0.417000        1.0080           0
+    5039 WT1  3030 TIP3 H2   HT     0.417000        1.0080           0
+    5040 WT1  3031 TIP3 OH2  OT    -0.834000       15.9994           0
+    5041 WT1  3031 TIP3 H1   HT     0.417000        1.0080           0
+    5042 WT1  3031 TIP3 H2   HT     0.417000        1.0080           0
+    5043 WT1  3032 TIP3 OH2  OT    -0.834000       15.9994           0
+    5044 WT1  3032 TIP3 H1   HT     0.417000        1.0080           0
+    5045 WT1  3032 TIP3 H2   HT     0.417000        1.0080           0
+    5046 WT1  3033 TIP3 OH2  OT    -0.834000       15.9994           0
+    5047 WT1  3033 TIP3 H1   HT     0.417000        1.0080           0
+    5048 WT1  3033 TIP3 H2   HT     0.417000        1.0080           0
+    5049 WT1  3034 TIP3 OH2  OT    -0.834000       15.9994           0
+    5050 WT1  3034 TIP3 H1   HT     0.417000        1.0080           0
+    5051 WT1  3034 TIP3 H2   HT     0.417000        1.0080           0
+    5052 WT1  3037 TIP3 OH2  OT    -0.834000       15.9994           0
+    5053 WT1  3037 TIP3 H1   HT     0.417000        1.0080           0
+    5054 WT1  3037 TIP3 H2   HT     0.417000        1.0080           0
+    5055 WT1  3040 TIP3 OH2  OT    -0.834000       15.9994           0
+    5056 WT1  3040 TIP3 H1   HT     0.417000        1.0080           0
+    5057 WT1  3040 TIP3 H2   HT     0.417000        1.0080           0
+    5058 WT1  3046 TIP3 OH2  OT    -0.834000       15.9994           0
+    5059 WT1  3046 TIP3 H1   HT     0.417000        1.0080           0
+    5060 WT1  3046 TIP3 H2   HT     0.417000        1.0080           0
+    5061 WT1  3048 TIP3 OH2  OT    -0.834000       15.9994           0
+    5062 WT1  3048 TIP3 H1   HT     0.417000        1.0080           0
+    5063 WT1  3048 TIP3 H2   HT     0.417000        1.0080           0
+    5064 WT1  3049 TIP3 OH2  OT    -0.834000       15.9994           0
+    5065 WT1  3049 TIP3 H1   HT     0.417000        1.0080           0
+    5066 WT1  3049 TIP3 H2   HT     0.417000        1.0080           0
+    5067 WT1  3050 TIP3 OH2  OT    -0.834000       15.9994           0
+    5068 WT1  3050 TIP3 H1   HT     0.417000        1.0080           0
+    5069 WT1  3050 TIP3 H2   HT     0.417000        1.0080           0
+    5070 WT1  3051 TIP3 OH2  OT    -0.834000       15.9994           0
+    5071 WT1  3051 TIP3 H1   HT     0.417000        1.0080           0
+    5072 WT1  3051 TIP3 H2   HT     0.417000        1.0080           0
+    5073 WT1  3052 TIP3 OH2  OT    -0.834000       15.9994           0
+    5074 WT1  3052 TIP3 H1   HT     0.417000        1.0080           0
+    5075 WT1  3052 TIP3 H2   HT     0.417000        1.0080           0
+    5076 WT1  3053 TIP3 OH2  OT    -0.834000       15.9994           0
+    5077 WT1  3053 TIP3 H1   HT     0.417000        1.0080           0
+    5078 WT1  3053 TIP3 H2   HT     0.417000        1.0080           0
+    5079 WT1  3054 TIP3 OH2  OT    -0.834000       15.9994           0
+    5080 WT1  3054 TIP3 H1   HT     0.417000        1.0080           0
+    5081 WT1  3054 TIP3 H2   HT     0.417000        1.0080           0
+    5082 WT1  3056 TIP3 OH2  OT    -0.834000       15.9994           0
+    5083 WT1  3056 TIP3 H1   HT     0.417000        1.0080           0
+    5084 WT1  3056 TIP3 H2   HT     0.417000        1.0080           0
+    5085 WT1  3057 TIP3 OH2  OT    -0.834000       15.9994           0
+    5086 WT1  3057 TIP3 H1   HT     0.417000        1.0080           0
+    5087 WT1  3057 TIP3 H2   HT     0.417000        1.0080           0
+    5088 WT1  3067 TIP3 OH2  OT    -0.834000       15.9994           0
+    5089 WT1  3067 TIP3 H1   HT     0.417000        1.0080           0
+    5090 WT1  3067 TIP3 H2   HT     0.417000        1.0080           0
+    5091 WT1  3069 TIP3 OH2  OT    -0.834000       15.9994           0
+    5092 WT1  3069 TIP3 H1   HT     0.417000        1.0080           0
+    5093 WT1  3069 TIP3 H2   HT     0.417000        1.0080           0
+    5094 WT1  3071 TIP3 OH2  OT    -0.834000       15.9994           0
+    5095 WT1  3071 TIP3 H1   HT     0.417000        1.0080           0
+    5096 WT1  3071 TIP3 H2   HT     0.417000        1.0080           0
+    5097 WT1  3072 TIP3 OH2  OT    -0.834000       15.9994           0
+    5098 WT1  3072 TIP3 H1   HT     0.417000        1.0080           0
+    5099 WT1  3072 TIP3 H2   HT     0.417000        1.0080           0
+    5100 WT1  3073 TIP3 OH2  OT    -0.834000       15.9994           0
+    5101 WT1  3073 TIP3 H1   HT     0.417000        1.0080           0
+    5102 WT1  3073 TIP3 H2   HT     0.417000        1.0080           0
+    5103 WT1  3074 TIP3 OH2  OT    -0.834000       15.9994           0
+    5104 WT1  3074 TIP3 H1   HT     0.417000        1.0080           0
+    5105 WT1  3074 TIP3 H2   HT     0.417000        1.0080           0
+    5106 WT1  3075 TIP3 OH2  OT    -0.834000       15.9994           0
+    5107 WT1  3075 TIP3 H1   HT     0.417000        1.0080           0
+    5108 WT1  3075 TIP3 H2   HT     0.417000        1.0080           0
+    5109 WT1  3076 TIP3 OH2  OT    -0.834000       15.9994           0
+    5110 WT1  3076 TIP3 H1   HT     0.417000        1.0080           0
+    5111 WT1  3076 TIP3 H2   HT     0.417000        1.0080           0
+    5112 WT1  3079 TIP3 OH2  OT    -0.834000       15.9994           0
+    5113 WT1  3079 TIP3 H1   HT     0.417000        1.0080           0
+    5114 WT1  3079 TIP3 H2   HT     0.417000        1.0080           0
+    5115 WT1  3080 TIP3 OH2  OT    -0.834000       15.9994           0
+    5116 WT1  3080 TIP3 H1   HT     0.417000        1.0080           0
+    5117 WT1  3080 TIP3 H2   HT     0.417000        1.0080           0
+    5118 WT1  3081 TIP3 OH2  OT    -0.834000       15.9994           0
+    5119 WT1  3081 TIP3 H1   HT     0.417000        1.0080           0
+    5120 WT1  3081 TIP3 H2   HT     0.417000        1.0080           0
+    5121 WT1  3085 TIP3 OH2  OT    -0.834000       15.9994           0
+    5122 WT1  3085 TIP3 H1   HT     0.417000        1.0080           0
+    5123 WT1  3085 TIP3 H2   HT     0.417000        1.0080           0
+    5124 WT1  3086 TIP3 OH2  OT    -0.834000       15.9994           0
+    5125 WT1  3086 TIP3 H1   HT     0.417000        1.0080           0
+    5126 WT1  3086 TIP3 H2   HT     0.417000        1.0080           0
+    5127 WT1  3087 TIP3 OH2  OT    -0.834000       15.9994           0
+    5128 WT1  3087 TIP3 H1   HT     0.417000        1.0080           0
+    5129 WT1  3087 TIP3 H2   HT     0.417000        1.0080           0
+    5130 WT1  3088 TIP3 OH2  OT    -0.834000       15.9994           0
+    5131 WT1  3088 TIP3 H1   HT     0.417000        1.0080           0
+    5132 WT1  3088 TIP3 H2   HT     0.417000        1.0080           0
+    5133 WT1  3091 TIP3 OH2  OT    -0.834000       15.9994           0
+    5134 WT1  3091 TIP3 H1   HT     0.417000        1.0080           0
+    5135 WT1  3091 TIP3 H2   HT     0.417000        1.0080           0
+    5136 WT1  3092 TIP3 OH2  OT    -0.834000       15.9994           0
+    5137 WT1  3092 TIP3 H1   HT     0.417000        1.0080           0
+    5138 WT1  3092 TIP3 H2   HT     0.417000        1.0080           0
+    5139 WT1  3094 TIP3 OH2  OT    -0.834000       15.9994           0
+    5140 WT1  3094 TIP3 H1   HT     0.417000        1.0080           0
+    5141 WT1  3094 TIP3 H2   HT     0.417000        1.0080           0
+    5142 WT1  3095 TIP3 OH2  OT    -0.834000       15.9994           0
+    5143 WT1  3095 TIP3 H1   HT     0.417000        1.0080           0
+    5144 WT1  3095 TIP3 H2   HT     0.417000        1.0080           0
+    5145 WT1  3096 TIP3 OH2  OT    -0.834000       15.9994           0
+    5146 WT1  3096 TIP3 H1   HT     0.417000        1.0080           0
+    5147 WT1  3096 TIP3 H2   HT     0.417000        1.0080           0
+    5148 WT1  3097 TIP3 OH2  OT    -0.834000       15.9994           0
+    5149 WT1  3097 TIP3 H1   HT     0.417000        1.0080           0
+    5150 WT1  3097 TIP3 H2   HT     0.417000        1.0080           0
+    5151 WT1  3098 TIP3 OH2  OT    -0.834000       15.9994           0
+    5152 WT1  3098 TIP3 H1   HT     0.417000        1.0080           0
+    5153 WT1  3098 TIP3 H2   HT     0.417000        1.0080           0
+    5154 WT1  3100 TIP3 OH2  OT    -0.834000       15.9994           0
+    5155 WT1  3100 TIP3 H1   HT     0.417000        1.0080           0
+    5156 WT1  3100 TIP3 H2   HT     0.417000        1.0080           0
+    5157 WT1  3102 TIP3 OH2  OT    -0.834000       15.9994           0
+    5158 WT1  3102 TIP3 H1   HT     0.417000        1.0080           0
+    5159 WT1  3102 TIP3 H2   HT     0.417000        1.0080           0
+    5160 WT1  3104 TIP3 OH2  OT    -0.834000       15.9994           0
+    5161 WT1  3104 TIP3 H1   HT     0.417000        1.0080           0
+    5162 WT1  3104 TIP3 H2   HT     0.417000        1.0080           0
+    5163 WT1  3108 TIP3 OH2  OT    -0.834000       15.9994           0
+    5164 WT1  3108 TIP3 H1   HT     0.417000        1.0080           0
+    5165 WT1  3108 TIP3 H2   HT     0.417000        1.0080           0
+    5166 WT1  3109 TIP3 OH2  OT    -0.834000       15.9994           0
+    5167 WT1  3109 TIP3 H1   HT     0.417000        1.0080           0
+    5168 WT1  3109 TIP3 H2   HT     0.417000        1.0080           0
+    5169 WT1  3110 TIP3 OH2  OT    -0.834000       15.9994           0
+    5170 WT1  3110 TIP3 H1   HT     0.417000        1.0080           0
+    5171 WT1  3110 TIP3 H2   HT     0.417000        1.0080           0
+    5172 WT1  3111 TIP3 OH2  OT    -0.834000       15.9994           0
+    5173 WT1  3111 TIP3 H1   HT     0.417000        1.0080           0
+    5174 WT1  3111 TIP3 H2   HT     0.417000        1.0080           0
+    5175 WT1  3112 TIP3 OH2  OT    -0.834000       15.9994           0
+    5176 WT1  3112 TIP3 H1   HT     0.417000        1.0080           0
+    5177 WT1  3112 TIP3 H2   HT     0.417000        1.0080           0
+    5178 WT1  3113 TIP3 OH2  OT    -0.834000       15.9994           0
+    5179 WT1  3113 TIP3 H1   HT     0.417000        1.0080           0
+    5180 WT1  3113 TIP3 H2   HT     0.417000        1.0080           0
+    5181 WT1  3114 TIP3 OH2  OT    -0.834000       15.9994           0
+    5182 WT1  3114 TIP3 H1   HT     0.417000        1.0080           0
+    5183 WT1  3114 TIP3 H2   HT     0.417000        1.0080           0
+    5184 WT1  3115 TIP3 OH2  OT    -0.834000       15.9994           0
+    5185 WT1  3115 TIP3 H1   HT     0.417000        1.0080           0
+    5186 WT1  3115 TIP3 H2   HT     0.417000        1.0080           0
+    5187 WT1  3116 TIP3 OH2  OT    -0.834000       15.9994           0
+    5188 WT1  3116 TIP3 H1   HT     0.417000        1.0080           0
+    5189 WT1  3116 TIP3 H2   HT     0.417000        1.0080           0
+    5190 WT1  3118 TIP3 OH2  OT    -0.834000       15.9994           0
+    5191 WT1  3118 TIP3 H1   HT     0.417000        1.0080           0
+    5192 WT1  3118 TIP3 H2   HT     0.417000        1.0080           0
+    5193 WT1  3119 TIP3 OH2  OT    -0.834000       15.9994           0
+    5194 WT1  3119 TIP3 H1   HT     0.417000        1.0080           0
+    5195 WT1  3119 TIP3 H2   HT     0.417000        1.0080           0
+    5196 WT1  3120 TIP3 OH2  OT    -0.834000       15.9994           0
+    5197 WT1  3120 TIP3 H1   HT     0.417000        1.0080           0
+    5198 WT1  3120 TIP3 H2   HT     0.417000        1.0080           0
+    5199 WT1  3121 TIP3 OH2  OT    -0.834000       15.9994           0
+    5200 WT1  3121 TIP3 H1   HT     0.417000        1.0080           0
+    5201 WT1  3121 TIP3 H2   HT     0.417000        1.0080           0
+    5202 WT1  3122 TIP3 OH2  OT    -0.834000       15.9994           0
+    5203 WT1  3122 TIP3 H1   HT     0.417000        1.0080           0
+    5204 WT1  3122 TIP3 H2   HT     0.417000        1.0080           0
+    5205 WT1  3128 TIP3 OH2  OT    -0.834000       15.9994           0
+    5206 WT1  3128 TIP3 H1   HT     0.417000        1.0080           0
+    5207 WT1  3128 TIP3 H2   HT     0.417000        1.0080           0
+    5208 WT1  3129 TIP3 OH2  OT    -0.834000       15.9994           0
+    5209 WT1  3129 TIP3 H1   HT     0.417000        1.0080           0
+    5210 WT1  3129 TIP3 H2   HT     0.417000        1.0080           0
+    5211 WT1  3131 TIP3 OH2  OT    -0.834000       15.9994           0
+    5212 WT1  3131 TIP3 H1   HT     0.417000        1.0080           0
+    5213 WT1  3131 TIP3 H2   HT     0.417000        1.0080           0
+    5214 WT1  3134 TIP3 OH2  OT    -0.834000       15.9994           0
+    5215 WT1  3134 TIP3 H1   HT     0.417000        1.0080           0
+    5216 WT1  3134 TIP3 H2   HT     0.417000        1.0080           0
+    5217 WT1  3136 TIP3 OH2  OT    -0.834000       15.9994           0
+    5218 WT1  3136 TIP3 H1   HT     0.417000        1.0080           0
+    5219 WT1  3136 TIP3 H2   HT     0.417000        1.0080           0
+    5220 WT1  3137 TIP3 OH2  OT    -0.834000       15.9994           0
+    5221 WT1  3137 TIP3 H1   HT     0.417000        1.0080           0
+    5222 WT1  3137 TIP3 H2   HT     0.417000        1.0080           0
+    5223 WT1  3138 TIP3 OH2  OT    -0.834000       15.9994           0
+    5224 WT1  3138 TIP3 H1   HT     0.417000        1.0080           0
+    5225 WT1  3138 TIP3 H2   HT     0.417000        1.0080           0
+    5226 WT1  3139 TIP3 OH2  OT    -0.834000       15.9994           0
+    5227 WT1  3139 TIP3 H1   HT     0.417000        1.0080           0
+    5228 WT1  3139 TIP3 H2   HT     0.417000        1.0080           0
+    5229 WT1  3140 TIP3 OH2  OT    -0.834000       15.9994           0
+    5230 WT1  3140 TIP3 H1   HT     0.417000        1.0080           0
+    5231 WT1  3140 TIP3 H2   HT     0.417000        1.0080           0
+    5232 WT1  3142 TIP3 OH2  OT    -0.834000       15.9994           0
+    5233 WT1  3142 TIP3 H1   HT     0.417000        1.0080           0
+    5234 WT1  3142 TIP3 H2   HT     0.417000        1.0080           0
+    5235 WT1  3143 TIP3 OH2  OT    -0.834000       15.9994           0
+    5236 WT1  3143 TIP3 H1   HT     0.417000        1.0080           0
+    5237 WT1  3143 TIP3 H2   HT     0.417000        1.0080           0
+    5238 WT1  3145 TIP3 OH2  OT    -0.834000       15.9994           0
+    5239 WT1  3145 TIP3 H1   HT     0.417000        1.0080           0
+    5240 WT1  3145 TIP3 H2   HT     0.417000        1.0080           0
+    5241 WT1  3150 TIP3 OH2  OT    -0.834000       15.9994           0
+    5242 WT1  3150 TIP3 H1   HT     0.417000        1.0080           0
+    5243 WT1  3150 TIP3 H2   HT     0.417000        1.0080           0
+    5244 WT1  3152 TIP3 OH2  OT    -0.834000       15.9994           0
+    5245 WT1  3152 TIP3 H1   HT     0.417000        1.0080           0
+    5246 WT1  3152 TIP3 H2   HT     0.417000        1.0080           0
+    5247 WT1  3153 TIP3 OH2  OT    -0.834000       15.9994           0
+    5248 WT1  3153 TIP3 H1   HT     0.417000        1.0080           0
+    5249 WT1  3153 TIP3 H2   HT     0.417000        1.0080           0
+    5250 WT1  3154 TIP3 OH2  OT    -0.834000       15.9994           0
+    5251 WT1  3154 TIP3 H1   HT     0.417000        1.0080           0
+    5252 WT1  3154 TIP3 H2   HT     0.417000        1.0080           0
+    5253 WT1  3157 TIP3 OH2  OT    -0.834000       15.9994           0
+    5254 WT1  3157 TIP3 H1   HT     0.417000        1.0080           0
+    5255 WT1  3157 TIP3 H2   HT     0.417000        1.0080           0
+    5256 WT1  3159 TIP3 OH2  OT    -0.834000       15.9994           0
+    5257 WT1  3159 TIP3 H1   HT     0.417000        1.0080           0
+    5258 WT1  3159 TIP3 H2   HT     0.417000        1.0080           0
+    5259 WT1  3160 TIP3 OH2  OT    -0.834000       15.9994           0
+    5260 WT1  3160 TIP3 H1   HT     0.417000        1.0080           0
+    5261 WT1  3160 TIP3 H2   HT     0.417000        1.0080           0
+    5262 WT1  3161 TIP3 OH2  OT    -0.834000       15.9994           0
+    5263 WT1  3161 TIP3 H1   HT     0.417000        1.0080           0
+    5264 WT1  3161 TIP3 H2   HT     0.417000        1.0080           0
+    5265 WT1  3164 TIP3 OH2  OT    -0.834000       15.9994           0
+    5266 WT1  3164 TIP3 H1   HT     0.417000        1.0080           0
+    5267 WT1  3164 TIP3 H2   HT     0.417000        1.0080           0
+    5268 WT1  3167 TIP3 OH2  OT    -0.834000       15.9994           0
+    5269 WT1  3167 TIP3 H1   HT     0.417000        1.0080           0
+    5270 WT1  3167 TIP3 H2   HT     0.417000        1.0080           0
+    5271 WT1  3172 TIP3 OH2  OT    -0.834000       15.9994           0
+    5272 WT1  3172 TIP3 H1   HT     0.417000        1.0080           0
+    5273 WT1  3172 TIP3 H2   HT     0.417000        1.0080           0
+    5274 WT1  3173 TIP3 OH2  OT    -0.834000       15.9994           0
+    5275 WT1  3173 TIP3 H1   HT     0.417000        1.0080           0
+    5276 WT1  3173 TIP3 H2   HT     0.417000        1.0080           0
+    5277 WT1  3174 TIP3 OH2  OT    -0.834000       15.9994           0
+    5278 WT1  3174 TIP3 H1   HT     0.417000        1.0080           0
+    5279 WT1  3174 TIP3 H2   HT     0.417000        1.0080           0
+    5280 WT1  3175 TIP3 OH2  OT    -0.834000       15.9994           0
+    5281 WT1  3175 TIP3 H1   HT     0.417000        1.0080           0
+    5282 WT1  3175 TIP3 H2   HT     0.417000        1.0080           0
+    5283 WT1  3176 TIP3 OH2  OT    -0.834000       15.9994           0
+    5284 WT1  3176 TIP3 H1   HT     0.417000        1.0080           0
+    5285 WT1  3176 TIP3 H2   HT     0.417000        1.0080           0
+    5286 WT1  3177 TIP3 OH2  OT    -0.834000       15.9994           0
+    5287 WT1  3177 TIP3 H1   HT     0.417000        1.0080           0
+    5288 WT1  3177 TIP3 H2   HT     0.417000        1.0080           0
+    5289 WT1  3178 TIP3 OH2  OT    -0.834000       15.9994           0
+    5290 WT1  3178 TIP3 H1   HT     0.417000        1.0080           0
+    5291 WT1  3178 TIP3 H2   HT     0.417000        1.0080           0
+    5292 WT1  3181 TIP3 OH2  OT    -0.834000       15.9994           0
+    5293 WT1  3181 TIP3 H1   HT     0.417000        1.0080           0
+    5294 WT1  3181 TIP3 H2   HT     0.417000        1.0080           0
+    5295 WT1  3182 TIP3 OH2  OT    -0.834000       15.9994           0
+    5296 WT1  3182 TIP3 H1   HT     0.417000        1.0080           0
+    5297 WT1  3182 TIP3 H2   HT     0.417000        1.0080           0
+    5298 WT1  3183 TIP3 OH2  OT    -0.834000       15.9994           0
+    5299 WT1  3183 TIP3 H1   HT     0.417000        1.0080           0
+    5300 WT1  3183 TIP3 H2   HT     0.417000        1.0080           0
+    5301 WT1  3184 TIP3 OH2  OT    -0.834000       15.9994           0
+    5302 WT1  3184 TIP3 H1   HT     0.417000        1.0080           0
+    5303 WT1  3184 TIP3 H2   HT     0.417000        1.0080           0
+    5304 WT1  3185 TIP3 OH2  OT    -0.834000       15.9994           0
+    5305 WT1  3185 TIP3 H1   HT     0.417000        1.0080           0
+    5306 WT1  3185 TIP3 H2   HT     0.417000        1.0080           0
+    5307 WT1  3187 TIP3 OH2  OT    -0.834000       15.9994           0
+    5308 WT1  3187 TIP3 H1   HT     0.417000        1.0080           0
+    5309 WT1  3187 TIP3 H2   HT     0.417000        1.0080           0
+    5310 WT1  3189 TIP3 OH2  OT    -0.834000       15.9994           0
+    5311 WT1  3189 TIP3 H1   HT     0.417000        1.0080           0
+    5312 WT1  3189 TIP3 H2   HT     0.417000        1.0080           0
+    5313 WT1  3192 TIP3 OH2  OT    -0.834000       15.9994           0
+    5314 WT1  3192 TIP3 H1   HT     0.417000        1.0080           0
+    5315 WT1  3192 TIP3 H2   HT     0.417000        1.0080           0
+    5316 WT1  3193 TIP3 OH2  OT    -0.834000       15.9994           0
+    5317 WT1  3193 TIP3 H1   HT     0.417000        1.0080           0
+    5318 WT1  3193 TIP3 H2   HT     0.417000        1.0080           0
+    5319 WT1  3196 TIP3 OH2  OT    -0.834000       15.9994           0
+    5320 WT1  3196 TIP3 H1   HT     0.417000        1.0080           0
+    5321 WT1  3196 TIP3 H2   HT     0.417000        1.0080           0
+    5322 WT1  3197 TIP3 OH2  OT    -0.834000       15.9994           0
+    5323 WT1  3197 TIP3 H1   HT     0.417000        1.0080           0
+    5324 WT1  3197 TIP3 H2   HT     0.417000        1.0080           0
+    5325 WT1  3198 TIP3 OH2  OT    -0.834000       15.9994           0
+    5326 WT1  3198 TIP3 H1   HT     0.417000        1.0080           0
+    5327 WT1  3198 TIP3 H2   HT     0.417000        1.0080           0
+    5328 WT1  3199 TIP3 OH2  OT    -0.834000       15.9994           0
+    5329 WT1  3199 TIP3 H1   HT     0.417000        1.0080           0
+    5330 WT1  3199 TIP3 H2   HT     0.417000        1.0080           0
+    5331 WT1  3200 TIP3 OH2  OT    -0.834000       15.9994           0
+    5332 WT1  3200 TIP3 H1   HT     0.417000        1.0080           0
+    5333 WT1  3200 TIP3 H2   HT     0.417000        1.0080           0
+    5334 WT1  3201 TIP3 OH2  OT    -0.834000       15.9994           0
+    5335 WT1  3201 TIP3 H1   HT     0.417000        1.0080           0
+    5336 WT1  3201 TIP3 H2   HT     0.417000        1.0080           0
+    5337 WT1  3202 TIP3 OH2  OT    -0.834000       15.9994           0
+    5338 WT1  3202 TIP3 H1   HT     0.417000        1.0080           0
+    5339 WT1  3202 TIP3 H2   HT     0.417000        1.0080           0
+    5340 WT1  3203 TIP3 OH2  OT    -0.834000       15.9994           0
+    5341 WT1  3203 TIP3 H1   HT     0.417000        1.0080           0
+    5342 WT1  3203 TIP3 H2   HT     0.417000        1.0080           0
+    5343 WT1  3204 TIP3 OH2  OT    -0.834000       15.9994           0
+    5344 WT1  3204 TIP3 H1   HT     0.417000        1.0080           0
+    5345 WT1  3204 TIP3 H2   HT     0.417000        1.0080           0
+    5346 WT1  3205 TIP3 OH2  OT    -0.834000       15.9994           0
+    5347 WT1  3205 TIP3 H1   HT     0.417000        1.0080           0
+    5348 WT1  3205 TIP3 H2   HT     0.417000        1.0080           0
+    5349 WT1  3207 TIP3 OH2  OT    -0.834000       15.9994           0
+    5350 WT1  3207 TIP3 H1   HT     0.417000        1.0080           0
+    5351 WT1  3207 TIP3 H2   HT     0.417000        1.0080           0
+    5352 WT1  3210 TIP3 OH2  OT    -0.834000       15.9994           0
+    5353 WT1  3210 TIP3 H1   HT     0.417000        1.0080           0
+    5354 WT1  3210 TIP3 H2   HT     0.417000        1.0080           0
+    5355 WT1  3214 TIP3 OH2  OT    -0.834000       15.9994           0
+    5356 WT1  3214 TIP3 H1   HT     0.417000        1.0080           0
+    5357 WT1  3214 TIP3 H2   HT     0.417000        1.0080           0
+    5358 WT1  3215 TIP3 OH2  OT    -0.834000       15.9994           0
+    5359 WT1  3215 TIP3 H1   HT     0.417000        1.0080           0
+    5360 WT1  3215 TIP3 H2   HT     0.417000        1.0080           0
+    5361 WT1  3218 TIP3 OH2  OT    -0.834000       15.9994           0
+    5362 WT1  3218 TIP3 H1   HT     0.417000        1.0080           0
+    5363 WT1  3218 TIP3 H2   HT     0.417000        1.0080           0
+    5364 WT1  3220 TIP3 OH2  OT    -0.834000       15.9994           0
+    5365 WT1  3220 TIP3 H1   HT     0.417000        1.0080           0
+    5366 WT1  3220 TIP3 H2   HT     0.417000        1.0080           0
+    5367 WT1  3221 TIP3 OH2  OT    -0.834000       15.9994           0
+    5368 WT1  3221 TIP3 H1   HT     0.417000        1.0080           0
+    5369 WT1  3221 TIP3 H2   HT     0.417000        1.0080           0
+    5370 WT1  3222 TIP3 OH2  OT    -0.834000       15.9994           0
+    5371 WT1  3222 TIP3 H1   HT     0.417000        1.0080           0
+    5372 WT1  3222 TIP3 H2   HT     0.417000        1.0080           0
+    5373 WT1  3223 TIP3 OH2  OT    -0.834000       15.9994           0
+    5374 WT1  3223 TIP3 H1   HT     0.417000        1.0080           0
+    5375 WT1  3223 TIP3 H2   HT     0.417000        1.0080           0
+    5376 WT1  3224 TIP3 OH2  OT    -0.834000       15.9994           0
+    5377 WT1  3224 TIP3 H1   HT     0.417000        1.0080           0
+    5378 WT1  3224 TIP3 H2   HT     0.417000        1.0080           0
+    5379 WT1  3225 TIP3 OH2  OT    -0.834000       15.9994           0
+    5380 WT1  3225 TIP3 H1   HT     0.417000        1.0080           0
+    5381 WT1  3225 TIP3 H2   HT     0.417000        1.0080           0
+    5382 WT1  3226 TIP3 OH2  OT    -0.834000       15.9994           0
+    5383 WT1  3226 TIP3 H1   HT     0.417000        1.0080           0
+    5384 WT1  3226 TIP3 H2   HT     0.417000        1.0080           0
+    5385 WT1  3227 TIP3 OH2  OT    -0.834000       15.9994           0
+    5386 WT1  3227 TIP3 H1   HT     0.417000        1.0080           0
+    5387 WT1  3227 TIP3 H2   HT     0.417000        1.0080           0
+    5388 WT1  3228 TIP3 OH2  OT    -0.834000       15.9994           0
+    5389 WT1  3228 TIP3 H1   HT     0.417000        1.0080           0
+    5390 WT1  3228 TIP3 H2   HT     0.417000        1.0080           0
+    5391 WT1  3229 TIP3 OH2  OT    -0.834000       15.9994           0
+    5392 WT1  3229 TIP3 H1   HT     0.417000        1.0080           0
+    5393 WT1  3229 TIP3 H2   HT     0.417000        1.0080           0
+    5394 WT1  3233 TIP3 OH2  OT    -0.834000       15.9994           0
+    5395 WT1  3233 TIP3 H1   HT     0.417000        1.0080           0
+    5396 WT1  3233 TIP3 H2   HT     0.417000        1.0080           0
+    5397 WT1  3234 TIP3 OH2  OT    -0.834000       15.9994           0
+    5398 WT1  3234 TIP3 H1   HT     0.417000        1.0080           0
+    5399 WT1  3234 TIP3 H2   HT     0.417000        1.0080           0
+    5400 WT1  3236 TIP3 OH2  OT    -0.834000       15.9994           0
+    5401 WT1  3236 TIP3 H1   HT     0.417000        1.0080           0
+    5402 WT1  3236 TIP3 H2   HT     0.417000        1.0080           0
+    5403 WT1  3237 TIP3 OH2  OT    -0.834000       15.9994           0
+    5404 WT1  3237 TIP3 H1   HT     0.417000        1.0080           0
+    5405 WT1  3237 TIP3 H2   HT     0.417000        1.0080           0
+    5406 WT1  3238 TIP3 OH2  OT    -0.834000       15.9994           0
+    5407 WT1  3238 TIP3 H1   HT     0.417000        1.0080           0
+    5408 WT1  3238 TIP3 H2   HT     0.417000        1.0080           0
+    5409 WT1  3239 TIP3 OH2  OT    -0.834000       15.9994           0
+    5410 WT1  3239 TIP3 H1   HT     0.417000        1.0080           0
+    5411 WT1  3239 TIP3 H2   HT     0.417000        1.0080           0
+    5412 WT1  3240 TIP3 OH2  OT    -0.834000       15.9994           0
+    5413 WT1  3240 TIP3 H1   HT     0.417000        1.0080           0
+    5414 WT1  3240 TIP3 H2   HT     0.417000        1.0080           0
+    5415 WT1  3241 TIP3 OH2  OT    -0.834000       15.9994           0
+    5416 WT1  3241 TIP3 H1   HT     0.417000        1.0080           0
+    5417 WT1  3241 TIP3 H2   HT     0.417000        1.0080           0
+    5418 WT1  3242 TIP3 OH2  OT    -0.834000       15.9994           0
+    5419 WT1  3242 TIP3 H1   HT     0.417000        1.0080           0
+    5420 WT1  3242 TIP3 H2   HT     0.417000        1.0080           0
+    5421 WT1  3243 TIP3 OH2  OT    -0.834000       15.9994           0
+    5422 WT1  3243 TIP3 H1   HT     0.417000        1.0080           0
+    5423 WT1  3243 TIP3 H2   HT     0.417000        1.0080           0
+    5424 WT1  3244 TIP3 OH2  OT    -0.834000       15.9994           0
+    5425 WT1  3244 TIP3 H1   HT     0.417000        1.0080           0
+    5426 WT1  3244 TIP3 H2   HT     0.417000        1.0080           0
+    5427 WT1  3245 TIP3 OH2  OT    -0.834000       15.9994           0
+    5428 WT1  3245 TIP3 H1   HT     0.417000        1.0080           0
+    5429 WT1  3245 TIP3 H2   HT     0.417000        1.0080           0
+    5430 WT1  3246 TIP3 OH2  OT    -0.834000       15.9994           0
+    5431 WT1  3246 TIP3 H1   HT     0.417000        1.0080           0
+    5432 WT1  3246 TIP3 H2   HT     0.417000        1.0080           0
+    5433 WT1  3249 TIP3 OH2  OT    -0.834000       15.9994           0
+    5434 WT1  3249 TIP3 H1   HT     0.417000        1.0080           0
+    5435 WT1  3249 TIP3 H2   HT     0.417000        1.0080           0
+    5436 WT1  3257 TIP3 OH2  OT    -0.834000       15.9994           0
+    5437 WT1  3257 TIP3 H1   HT     0.417000        1.0080           0
+    5438 WT1  3257 TIP3 H2   HT     0.417000        1.0080           0
+    5439 WT1  3258 TIP3 OH2  OT    -0.834000       15.9994           0
+    5440 WT1  3258 TIP3 H1   HT     0.417000        1.0080           0
+    5441 WT1  3258 TIP3 H2   HT     0.417000        1.0080           0
+    5442 WT1  3262 TIP3 OH2  OT    -0.834000       15.9994           0
+    5443 WT1  3262 TIP3 H1   HT     0.417000        1.0080           0
+    5444 WT1  3262 TIP3 H2   HT     0.417000        1.0080           0
+    5445 WT1  3263 TIP3 OH2  OT    -0.834000       15.9994           0
+    5446 WT1  3263 TIP3 H1   HT     0.417000        1.0080           0
+    5447 WT1  3263 TIP3 H2   HT     0.417000        1.0080           0
+    5448 WT1  3264 TIP3 OH2  OT    -0.834000       15.9994           0
+    5449 WT1  3264 TIP3 H1   HT     0.417000        1.0080           0
+    5450 WT1  3264 TIP3 H2   HT     0.417000        1.0080           0
+    5451 WT1  3266 TIP3 OH2  OT    -0.834000       15.9994           0
+    5452 WT1  3266 TIP3 H1   HT     0.417000        1.0080           0
+    5453 WT1  3266 TIP3 H2   HT     0.417000        1.0080           0
+    5454 WT1  3267 TIP3 OH2  OT    -0.834000       15.9994           0
+    5455 WT1  3267 TIP3 H1   HT     0.417000        1.0080           0
+    5456 WT1  3267 TIP3 H2   HT     0.417000        1.0080           0
+    5457 WT1  3269 TIP3 OH2  OT    -0.834000       15.9994           0
+    5458 WT1  3269 TIP3 H1   HT     0.417000        1.0080           0
+    5459 WT1  3269 TIP3 H2   HT     0.417000        1.0080           0
+    5460 WT1  3270 TIP3 OH2  OT    -0.834000       15.9994           0
+    5461 WT1  3270 TIP3 H1   HT     0.417000        1.0080           0
+    5462 WT1  3270 TIP3 H2   HT     0.417000        1.0080           0
+    5463 WT1  3271 TIP3 OH2  OT    -0.834000       15.9994           0
+    5464 WT1  3271 TIP3 H1   HT     0.417000        1.0080           0
+    5465 WT1  3271 TIP3 H2   HT     0.417000        1.0080           0
+    5466 WT1  3272 TIP3 OH2  OT    -0.834000       15.9994           0
+    5467 WT1  3272 TIP3 H1   HT     0.417000        1.0080           0
+    5468 WT1  3272 TIP3 H2   HT     0.417000        1.0080           0
+    5469 WT1  3274 TIP3 OH2  OT    -0.834000       15.9994           0
+    5470 WT1  3274 TIP3 H1   HT     0.417000        1.0080           0
+    5471 WT1  3274 TIP3 H2   HT     0.417000        1.0080           0
+    5472 WT1  3276 TIP3 OH2  OT    -0.834000       15.9994           0
+    5473 WT1  3276 TIP3 H1   HT     0.417000        1.0080           0
+    5474 WT1  3276 TIP3 H2   HT     0.417000        1.0080           0
+    5475 WT1  3277 TIP3 OH2  OT    -0.834000       15.9994           0
+    5476 WT1  3277 TIP3 H1   HT     0.417000        1.0080           0
+    5477 WT1  3277 TIP3 H2   HT     0.417000        1.0080           0
+    5478 WT1  3278 TIP3 OH2  OT    -0.834000       15.9994           0
+    5479 WT1  3278 TIP3 H1   HT     0.417000        1.0080           0
+    5480 WT1  3278 TIP3 H2   HT     0.417000        1.0080           0
+    5481 WT1  3279 TIP3 OH2  OT    -0.834000       15.9994           0
+    5482 WT1  3279 TIP3 H1   HT     0.417000        1.0080           0
+    5483 WT1  3279 TIP3 H2   HT     0.417000        1.0080           0
+    5484 WT1  3280 TIP3 OH2  OT    -0.834000       15.9994           0
+    5485 WT1  3280 TIP3 H1   HT     0.417000        1.0080           0
+    5486 WT1  3280 TIP3 H2   HT     0.417000        1.0080           0
+    5487 WT1  3282 TIP3 OH2  OT    -0.834000       15.9994           0
+    5488 WT1  3282 TIP3 H1   HT     0.417000        1.0080           0
+    5489 WT1  3282 TIP3 H2   HT     0.417000        1.0080           0
+    5490 WT1  3283 TIP3 OH2  OT    -0.834000       15.9994           0
+    5491 WT1  3283 TIP3 H1   HT     0.417000        1.0080           0
+    5492 WT1  3283 TIP3 H2   HT     0.417000        1.0080           0
+    5493 WT1  3285 TIP3 OH2  OT    -0.834000       15.9994           0
+    5494 WT1  3285 TIP3 H1   HT     0.417000        1.0080           0
+    5495 WT1  3285 TIP3 H2   HT     0.417000        1.0080           0
+    5496 WT1  3286 TIP3 OH2  OT    -0.834000       15.9994           0
+    5497 WT1  3286 TIP3 H1   HT     0.417000        1.0080           0
+    5498 WT1  3286 TIP3 H2   HT     0.417000        1.0080           0
+    5499 WT1  3287 TIP3 OH2  OT    -0.834000       15.9994           0
+    5500 WT1  3287 TIP3 H1   HT     0.417000        1.0080           0
+    5501 WT1  3287 TIP3 H2   HT     0.417000        1.0080           0
+    5502 WT1  3288 TIP3 OH2  OT    -0.834000       15.9994           0
+    5503 WT1  3288 TIP3 H1   HT     0.417000        1.0080           0
+    5504 WT1  3288 TIP3 H2   HT     0.417000        1.0080           0
+    5505 WT1  3289 TIP3 OH2  OT    -0.834000       15.9994           0
+    5506 WT1  3289 TIP3 H1   HT     0.417000        1.0080           0
+    5507 WT1  3289 TIP3 H2   HT     0.417000        1.0080           0
+    5508 WT1  3291 TIP3 OH2  OT    -0.834000       15.9994           0
+    5509 WT1  3291 TIP3 H1   HT     0.417000        1.0080           0
+    5510 WT1  3291 TIP3 H2   HT     0.417000        1.0080           0
+    5511 WT1  3293 TIP3 OH2  OT    -0.834000       15.9994           0
+    5512 WT1  3293 TIP3 H1   HT     0.417000        1.0080           0
+    5513 WT1  3293 TIP3 H2   HT     0.417000        1.0080           0
+    5514 WT1  3296 TIP3 OH2  OT    -0.834000       15.9994           0
+    5515 WT1  3296 TIP3 H1   HT     0.417000        1.0080           0
+    5516 WT1  3296 TIP3 H2   HT     0.417000        1.0080           0
+    5517 WT1  3298 TIP3 OH2  OT    -0.834000       15.9994           0
+    5518 WT1  3298 TIP3 H1   HT     0.417000        1.0080           0
+    5519 WT1  3298 TIP3 H2   HT     0.417000        1.0080           0
+    5520 WT1  3301 TIP3 OH2  OT    -0.834000       15.9994           0
+    5521 WT1  3301 TIP3 H1   HT     0.417000        1.0080           0
+    5522 WT1  3301 TIP3 H2   HT     0.417000        1.0080           0
+    5523 WT1  3302 TIP3 OH2  OT    -0.834000       15.9994           0
+    5524 WT1  3302 TIP3 H1   HT     0.417000        1.0080           0
+    5525 WT1  3302 TIP3 H2   HT     0.417000        1.0080           0
+    5526 WT1  3303 TIP3 OH2  OT    -0.834000       15.9994           0
+    5527 WT1  3303 TIP3 H1   HT     0.417000        1.0080           0
+    5528 WT1  3303 TIP3 H2   HT     0.417000        1.0080           0
+    5529 WT1  3304 TIP3 OH2  OT    -0.834000       15.9994           0
+    5530 WT1  3304 TIP3 H1   HT     0.417000        1.0080           0
+    5531 WT1  3304 TIP3 H2   HT     0.417000        1.0080           0
+    5532 WT1  3307 TIP3 OH2  OT    -0.834000       15.9994           0
+    5533 WT1  3307 TIP3 H1   HT     0.417000        1.0080           0
+    5534 WT1  3307 TIP3 H2   HT     0.417000        1.0080           0
+    5535 WT1  3308 TIP3 OH2  OT    -0.834000       15.9994           0
+    5536 WT1  3308 TIP3 H1   HT     0.417000        1.0080           0
+    5537 WT1  3308 TIP3 H2   HT     0.417000        1.0080           0
+    5538 WT1  3310 TIP3 OH2  OT    -0.834000       15.9994           0
+    5539 WT1  3310 TIP3 H1   HT     0.417000        1.0080           0
+    5540 WT1  3310 TIP3 H2   HT     0.417000        1.0080           0
+    5541 WT1  3311 TIP3 OH2  OT    -0.834000       15.9994           0
+    5542 WT1  3311 TIP3 H1   HT     0.417000        1.0080           0
+    5543 WT1  3311 TIP3 H2   HT     0.417000        1.0080           0
+    5544 WT1  3312 TIP3 OH2  OT    -0.834000       15.9994           0
+    5545 WT1  3312 TIP3 H1   HT     0.417000        1.0080           0
+    5546 WT1  3312 TIP3 H2   HT     0.417000        1.0080           0
+    5547 WT1  3317 TIP3 OH2  OT    -0.834000       15.9994           0
+    5548 WT1  3317 TIP3 H1   HT     0.417000        1.0080           0
+    5549 WT1  3317 TIP3 H2   HT     0.417000        1.0080           0
+    5550 WT1  3319 TIP3 OH2  OT    -0.834000       15.9994           0
+    5551 WT1  3319 TIP3 H1   HT     0.417000        1.0080           0
+    5552 WT1  3319 TIP3 H2   HT     0.417000        1.0080           0
+    5553 WT1  3320 TIP3 OH2  OT    -0.834000       15.9994           0
+    5554 WT1  3320 TIP3 H1   HT     0.417000        1.0080           0
+    5555 WT1  3320 TIP3 H2   HT     0.417000        1.0080           0
+    5556 WT1  3322 TIP3 OH2  OT    -0.834000       15.9994           0
+    5557 WT1  3322 TIP3 H1   HT     0.417000        1.0080           0
+    5558 WT1  3322 TIP3 H2   HT     0.417000        1.0080           0
+    5559 WT1  3323 TIP3 OH2  OT    -0.834000       15.9994           0
+    5560 WT1  3323 TIP3 H1   HT     0.417000        1.0080           0
+    5561 WT1  3323 TIP3 H2   HT     0.417000        1.0080           0
+    5562 WT1  3325 TIP3 OH2  OT    -0.834000       15.9994           0
+    5563 WT1  3325 TIP3 H1   HT     0.417000        1.0080           0
+    5564 WT1  3325 TIP3 H2   HT     0.417000        1.0080           0
+    5565 WT1  3327 TIP3 OH2  OT    -0.834000       15.9994           0
+    5566 WT1  3327 TIP3 H1   HT     0.417000        1.0080           0
+    5567 WT1  3327 TIP3 H2   HT     0.417000        1.0080           0
+    5568 WT1  3328 TIP3 OH2  OT    -0.834000       15.9994           0
+    5569 WT1  3328 TIP3 H1   HT     0.417000        1.0080           0
+    5570 WT1  3328 TIP3 H2   HT     0.417000        1.0080           0
+    5571 WT1  3329 TIP3 OH2  OT    -0.834000       15.9994           0
+    5572 WT1  3329 TIP3 H1   HT     0.417000        1.0080           0
+    5573 WT1  3329 TIP3 H2   HT     0.417000        1.0080           0
+    5574 WT1  3330 TIP3 OH2  OT    -0.834000       15.9994           0
+    5575 WT1  3330 TIP3 H1   HT     0.417000        1.0080           0
+    5576 WT1  3330 TIP3 H2   HT     0.417000        1.0080           0
+    5577 WT1  3335 TIP3 OH2  OT    -0.834000       15.9994           0
+    5578 WT1  3335 TIP3 H1   HT     0.417000        1.0080           0
+    5579 WT1  3335 TIP3 H2   HT     0.417000        1.0080           0
+    5580 WT1  3337 TIP3 OH2  OT    -0.834000       15.9994           0
+    5581 WT1  3337 TIP3 H1   HT     0.417000        1.0080           0
+    5582 WT1  3337 TIP3 H2   HT     0.417000        1.0080           0
+    5583 WT1  3341 TIP3 OH2  OT    -0.834000       15.9994           0
+    5584 WT1  3341 TIP3 H1   HT     0.417000        1.0080           0
+    5585 WT1  3341 TIP3 H2   HT     0.417000        1.0080           0
+    5586 WT1  3342 TIP3 OH2  OT    -0.834000       15.9994           0
+    5587 WT1  3342 TIP3 H1   HT     0.417000        1.0080           0
+    5588 WT1  3342 TIP3 H2   HT     0.417000        1.0080           0
+    5589 WT1  3344 TIP3 OH2  OT    -0.834000       15.9994           0
+    5590 WT1  3344 TIP3 H1   HT     0.417000        1.0080           0
+    5591 WT1  3344 TIP3 H2   HT     0.417000        1.0080           0
+    5592 WT1  3345 TIP3 OH2  OT    -0.834000       15.9994           0
+    5593 WT1  3345 TIP3 H1   HT     0.417000        1.0080           0
+    5594 WT1  3345 TIP3 H2   HT     0.417000        1.0080           0
+    5595 WT1  3346 TIP3 OH2  OT    -0.834000       15.9994           0
+    5596 WT1  3346 TIP3 H1   HT     0.417000        1.0080           0
+    5597 WT1  3346 TIP3 H2   HT     0.417000        1.0080           0
+    5598 WT1  3348 TIP3 OH2  OT    -0.834000       15.9994           0
+    5599 WT1  3348 TIP3 H1   HT     0.417000        1.0080           0
+    5600 WT1  3348 TIP3 H2   HT     0.417000        1.0080           0
+    5601 WT1  3351 TIP3 OH2  OT    -0.834000       15.9994           0
+    5602 WT1  3351 TIP3 H1   HT     0.417000        1.0080           0
+    5603 WT1  3351 TIP3 H2   HT     0.417000        1.0080           0
+    5604 WT1  3353 TIP3 OH2  OT    -0.834000       15.9994           0
+    5605 WT1  3353 TIP3 H1   HT     0.417000        1.0080           0
+    5606 WT1  3353 TIP3 H2   HT     0.417000        1.0080           0
+    5607 WT1  3354 TIP3 OH2  OT    -0.834000       15.9994           0
+    5608 WT1  3354 TIP3 H1   HT     0.417000        1.0080           0
+    5609 WT1  3354 TIP3 H2   HT     0.417000        1.0080           0
+    5610 WT1  3355 TIP3 OH2  OT    -0.834000       15.9994           0
+    5611 WT1  3355 TIP3 H1   HT     0.417000        1.0080           0
+    5612 WT1  3355 TIP3 H2   HT     0.417000        1.0080           0
+    5613 WT1  3360 TIP3 OH2  OT    -0.834000       15.9994           0
+    5614 WT1  3360 TIP3 H1   HT     0.417000        1.0080           0
+    5615 WT1  3360 TIP3 H2   HT     0.417000        1.0080           0
+    5616 WT1  3361 TIP3 OH2  OT    -0.834000       15.9994           0
+    5617 WT1  3361 TIP3 H1   HT     0.417000        1.0080           0
+    5618 WT1  3361 TIP3 H2   HT     0.417000        1.0080           0
+    5619 WT1  3362 TIP3 OH2  OT    -0.834000       15.9994           0
+    5620 WT1  3362 TIP3 H1   HT     0.417000        1.0080           0
+    5621 WT1  3362 TIP3 H2   HT     0.417000        1.0080           0
+    5622 WT1  3363 TIP3 OH2  OT    -0.834000       15.9994           0
+    5623 WT1  3363 TIP3 H1   HT     0.417000        1.0080           0
+    5624 WT1  3363 TIP3 H2   HT     0.417000        1.0080           0
+    5625 WT1  3364 TIP3 OH2  OT    -0.834000       15.9994           0
+    5626 WT1  3364 TIP3 H1   HT     0.417000        1.0080           0
+    5627 WT1  3364 TIP3 H2   HT     0.417000        1.0080           0
+    5628 WT1  3366 TIP3 OH2  OT    -0.834000       15.9994           0
+    5629 WT1  3366 TIP3 H1   HT     0.417000        1.0080           0
+    5630 WT1  3366 TIP3 H2   HT     0.417000        1.0080           0
+    5631 WT1  3368 TIP3 OH2  OT    -0.834000       15.9994           0
+    5632 WT1  3368 TIP3 H1   HT     0.417000        1.0080           0
+    5633 WT1  3368 TIP3 H2   HT     0.417000        1.0080           0
+    5634 WT1  3369 TIP3 OH2  OT    -0.834000       15.9994           0
+    5635 WT1  3369 TIP3 H1   HT     0.417000        1.0080           0
+    5636 WT1  3369 TIP3 H2   HT     0.417000        1.0080           0
+    5637 WT1  3370 TIP3 OH2  OT    -0.834000       15.9994           0
+    5638 WT1  3370 TIP3 H1   HT     0.417000        1.0080           0
+    5639 WT1  3370 TIP3 H2   HT     0.417000        1.0080           0
+    5640 WT1  3372 TIP3 OH2  OT    -0.834000       15.9994           0
+    5641 WT1  3372 TIP3 H1   HT     0.417000        1.0080           0
+    5642 WT1  3372 TIP3 H2   HT     0.417000        1.0080           0
+    5643 WT1  3373 TIP3 OH2  OT    -0.834000       15.9994           0
+    5644 WT1  3373 TIP3 H1   HT     0.417000        1.0080           0
+    5645 WT1  3373 TIP3 H2   HT     0.417000        1.0080           0
+    5646 WT1  3375 TIP3 OH2  OT    -0.834000       15.9994           0
+    5647 WT1  3375 TIP3 H1   HT     0.417000        1.0080           0
+    5648 WT1  3375 TIP3 H2   HT     0.417000        1.0080           0
+    5649 WT1  3377 TIP3 OH2  OT    -0.834000       15.9994           0
+    5650 WT1  3377 TIP3 H1   HT     0.417000        1.0080           0
+    5651 WT1  3377 TIP3 H2   HT     0.417000        1.0080           0
+    5652 WT1  3381 TIP3 OH2  OT    -0.834000       15.9994           0
+    5653 WT1  3381 TIP3 H1   HT     0.417000        1.0080           0
+    5654 WT1  3381 TIP3 H2   HT     0.417000        1.0080           0
+    5655 WT1  3382 TIP3 OH2  OT    -0.834000       15.9994           0
+    5656 WT1  3382 TIP3 H1   HT     0.417000        1.0080           0
+    5657 WT1  3382 TIP3 H2   HT     0.417000        1.0080           0
+    5658 WT1  3383 TIP3 OH2  OT    -0.834000       15.9994           0
+    5659 WT1  3383 TIP3 H1   HT     0.417000        1.0080           0
+    5660 WT1  3383 TIP3 H2   HT     0.417000        1.0080           0
+    5661 WT1  3384 TIP3 OH2  OT    -0.834000       15.9994           0
+    5662 WT1  3384 TIP3 H1   HT     0.417000        1.0080           0
+    5663 WT1  3384 TIP3 H2   HT     0.417000        1.0080           0
+    5664 WT1  3386 TIP3 OH2  OT    -0.834000       15.9994           0
+    5665 WT1  3386 TIP3 H1   HT     0.417000        1.0080           0
+    5666 WT1  3386 TIP3 H2   HT     0.417000        1.0080           0
+    5667 WT1  3388 TIP3 OH2  OT    -0.834000       15.9994           0
+    5668 WT1  3388 TIP3 H1   HT     0.417000        1.0080           0
+    5669 WT1  3388 TIP3 H2   HT     0.417000        1.0080           0
+    5670 WT1  3389 TIP3 OH2  OT    -0.834000       15.9994           0
+    5671 WT1  3389 TIP3 H1   HT     0.417000        1.0080           0
+    5672 WT1  3389 TIP3 H2   HT     0.417000        1.0080           0
+    5673 WT1  3391 TIP3 OH2  OT    -0.834000       15.9994           0
+    5674 WT1  3391 TIP3 H1   HT     0.417000        1.0080           0
+    5675 WT1  3391 TIP3 H2   HT     0.417000        1.0080           0
+    5676 WT1  3392 TIP3 OH2  OT    -0.834000       15.9994           0
+    5677 WT1  3392 TIP3 H1   HT     0.417000        1.0080           0
+    5678 WT1  3392 TIP3 H2   HT     0.417000        1.0080           0
+    5679 WT1  3393 TIP3 OH2  OT    -0.834000       15.9994           0
+    5680 WT1  3393 TIP3 H1   HT     0.417000        1.0080           0
+    5681 WT1  3393 TIP3 H2   HT     0.417000        1.0080           0
+    5682 WT1  3396 TIP3 OH2  OT    -0.834000       15.9994           0
+    5683 WT1  3396 TIP3 H1   HT     0.417000        1.0080           0
+    5684 WT1  3396 TIP3 H2   HT     0.417000        1.0080           0
+    5685 WT1  3397 TIP3 OH2  OT    -0.834000       15.9994           0
+    5686 WT1  3397 TIP3 H1   HT     0.417000        1.0080           0
+    5687 WT1  3397 TIP3 H2   HT     0.417000        1.0080           0
+    5688 WT1  3401 TIP3 OH2  OT    -0.834000       15.9994           0
+    5689 WT1  3401 TIP3 H1   HT     0.417000        1.0080           0
+    5690 WT1  3401 TIP3 H2   HT     0.417000        1.0080           0
+    5691 WT1  3402 TIP3 OH2  OT    -0.834000       15.9994           0
+    5692 WT1  3402 TIP3 H1   HT     0.417000        1.0080           0
+    5693 WT1  3402 TIP3 H2   HT     0.417000        1.0080           0
+    5694 WT1  3404 TIP3 OH2  OT    -0.834000       15.9994           0
+    5695 WT1  3404 TIP3 H1   HT     0.417000        1.0080           0
+    5696 WT1  3404 TIP3 H2   HT     0.417000        1.0080           0
+    5697 WT1  3405 TIP3 OH2  OT    -0.834000       15.9994           0
+    5698 WT1  3405 TIP3 H1   HT     0.417000        1.0080           0
+    5699 WT1  3405 TIP3 H2   HT     0.417000        1.0080           0
+    5700 WT1  3406 TIP3 OH2  OT    -0.834000       15.9994           0
+    5701 WT1  3406 TIP3 H1   HT     0.417000        1.0080           0
+    5702 WT1  3406 TIP3 H2   HT     0.417000        1.0080           0
+    5703 WT1  3407 TIP3 OH2  OT    -0.834000       15.9994           0
+    5704 WT1  3407 TIP3 H1   HT     0.417000        1.0080           0
+    5705 WT1  3407 TIP3 H2   HT     0.417000        1.0080           0
+    5706 WT1  3408 TIP3 OH2  OT    -0.834000       15.9994           0
+    5707 WT1  3408 TIP3 H1   HT     0.417000        1.0080           0
+    5708 WT1  3408 TIP3 H2   HT     0.417000        1.0080           0
+    5709 WT1  3409 TIP3 OH2  OT    -0.834000       15.9994           0
+    5710 WT1  3409 TIP3 H1   HT     0.417000        1.0080           0
+    5711 WT1  3409 TIP3 H2   HT     0.417000        1.0080           0
+    5712 WT1  3410 TIP3 OH2  OT    -0.834000       15.9994           0
+    5713 WT1  3410 TIP3 H1   HT     0.417000        1.0080           0
+    5714 WT1  3410 TIP3 H2   HT     0.417000        1.0080           0
+    5715 WT1  3411 TIP3 OH2  OT    -0.834000       15.9994           0
+    5716 WT1  3411 TIP3 H1   HT     0.417000        1.0080           0
+    5717 WT1  3411 TIP3 H2   HT     0.417000        1.0080           0
+    5718 WT1  3412 TIP3 OH2  OT    -0.834000       15.9994           0
+    5719 WT1  3412 TIP3 H1   HT     0.417000        1.0080           0
+    5720 WT1  3412 TIP3 H2   HT     0.417000        1.0080           0
+    5721 WT1  3413 TIP3 OH2  OT    -0.834000       15.9994           0
+    5722 WT1  3413 TIP3 H1   HT     0.417000        1.0080           0
+    5723 WT1  3413 TIP3 H2   HT     0.417000        1.0080           0
+    5724 WT1  3414 TIP3 OH2  OT    -0.834000       15.9994           0
+    5725 WT1  3414 TIP3 H1   HT     0.417000        1.0080           0
+    5726 WT1  3414 TIP3 H2   HT     0.417000        1.0080           0
+    5727 WT1  3415 TIP3 OH2  OT    -0.834000       15.9994           0
+    5728 WT1  3415 TIP3 H1   HT     0.417000        1.0080           0
+    5729 WT1  3415 TIP3 H2   HT     0.417000        1.0080           0
+    5730 WT1  3417 TIP3 OH2  OT    -0.834000       15.9994           0
+    5731 WT1  3417 TIP3 H1   HT     0.417000        1.0080           0
+    5732 WT1  3417 TIP3 H2   HT     0.417000        1.0080           0
+    5733 WT1  3418 TIP3 OH2  OT    -0.834000       15.9994           0
+    5734 WT1  3418 TIP3 H1   HT     0.417000        1.0080           0
+    5735 WT1  3418 TIP3 H2   HT     0.417000        1.0080           0
+    5736 WT1  3424 TIP3 OH2  OT    -0.834000       15.9994           0
+    5737 WT1  3424 TIP3 H1   HT     0.417000        1.0080           0
+    5738 WT1  3424 TIP3 H2   HT     0.417000        1.0080           0
+    5739 WT1  3426 TIP3 OH2  OT    -0.834000       15.9994           0
+    5740 WT1  3426 TIP3 H1   HT     0.417000        1.0080           0
+    5741 WT1  3426 TIP3 H2   HT     0.417000        1.0080           0
+    5742 WT1  3427 TIP3 OH2  OT    -0.834000       15.9994           0
+    5743 WT1  3427 TIP3 H1   HT     0.417000        1.0080           0
+    5744 WT1  3427 TIP3 H2   HT     0.417000        1.0080           0
+    5745 WT1  3428 TIP3 OH2  OT    -0.834000       15.9994           0
+    5746 WT1  3428 TIP3 H1   HT     0.417000        1.0080           0
+    5747 WT1  3428 TIP3 H2   HT     0.417000        1.0080           0
+    5748 WT1  3429 TIP3 OH2  OT    -0.834000       15.9994           0
+    5749 WT1  3429 TIP3 H1   HT     0.417000        1.0080           0
+    5750 WT1  3429 TIP3 H2   HT     0.417000        1.0080           0
+    5751 WT1  3431 TIP3 OH2  OT    -0.834000       15.9994           0
+    5752 WT1  3431 TIP3 H1   HT     0.417000        1.0080           0
+    5753 WT1  3431 TIP3 H2   HT     0.417000        1.0080           0
+    5754 WT1  3432 TIP3 OH2  OT    -0.834000       15.9994           0
+    5755 WT1  3432 TIP3 H1   HT     0.417000        1.0080           0
+    5756 WT1  3432 TIP3 H2   HT     0.417000        1.0080           0
+    5757 WT1  3433 TIP3 OH2  OT    -0.834000       15.9994           0
+    5758 WT1  3433 TIP3 H1   HT     0.417000        1.0080           0
+    5759 WT1  3433 TIP3 H2   HT     0.417000        1.0080           0
+    5760 WT1  3434 TIP3 OH2  OT    -0.834000       15.9994           0
+    5761 WT1  3434 TIP3 H1   HT     0.417000        1.0080           0
+    5762 WT1  3434 TIP3 H2   HT     0.417000        1.0080           0
+    5763 WT1  3435 TIP3 OH2  OT    -0.834000       15.9994           0
+    5764 WT1  3435 TIP3 H1   HT     0.417000        1.0080           0
+    5765 WT1  3435 TIP3 H2   HT     0.417000        1.0080           0
+    5766 WT1  3437 TIP3 OH2  OT    -0.834000       15.9994           0
+    5767 WT1  3437 TIP3 H1   HT     0.417000        1.0080           0
+    5768 WT1  3437 TIP3 H2   HT     0.417000        1.0080           0
+    5769 WT1  3439 TIP3 OH2  OT    -0.834000       15.9994           0
+    5770 WT1  3439 TIP3 H1   HT     0.417000        1.0080           0
+    5771 WT1  3439 TIP3 H2   HT     0.417000        1.0080           0
+    5772 WT1  3442 TIP3 OH2  OT    -0.834000       15.9994           0
+    5773 WT1  3442 TIP3 H1   HT     0.417000        1.0080           0
+    5774 WT1  3442 TIP3 H2   HT     0.417000        1.0080           0
+    5775 WT1  3444 TIP3 OH2  OT    -0.834000       15.9994           0
+    5776 WT1  3444 TIP3 H1   HT     0.417000        1.0080           0
+    5777 WT1  3444 TIP3 H2   HT     0.417000        1.0080           0
+    5778 WT1  3445 TIP3 OH2  OT    -0.834000       15.9994           0
+    5779 WT1  3445 TIP3 H1   HT     0.417000        1.0080           0
+    5780 WT1  3445 TIP3 H2   HT     0.417000        1.0080           0
+    5781 WT1  3446 TIP3 OH2  OT    -0.834000       15.9994           0
+    5782 WT1  3446 TIP3 H1   HT     0.417000        1.0080           0
+    5783 WT1  3446 TIP3 H2   HT     0.417000        1.0080           0
+    5784 WT1  3447 TIP3 OH2  OT    -0.834000       15.9994           0
+    5785 WT1  3447 TIP3 H1   HT     0.417000        1.0080           0
+    5786 WT1  3447 TIP3 H2   HT     0.417000        1.0080           0
+    5787 WT1  3448 TIP3 OH2  OT    -0.834000       15.9994           0
+    5788 WT1  3448 TIP3 H1   HT     0.417000        1.0080           0
+    5789 WT1  3448 TIP3 H2   HT     0.417000        1.0080           0
+    5790 WT1  3449 TIP3 OH2  OT    -0.834000       15.9994           0
+    5791 WT1  3449 TIP3 H1   HT     0.417000        1.0080           0
+    5792 WT1  3449 TIP3 H2   HT     0.417000        1.0080           0
+    5793 WT1  3450 TIP3 OH2  OT    -0.834000       15.9994           0
+    5794 WT1  3450 TIP3 H1   HT     0.417000        1.0080           0
+    5795 WT1  3450 TIP3 H2   HT     0.417000        1.0080           0
+    5796 WT1  3451 TIP3 OH2  OT    -0.834000       15.9994           0
+    5797 WT1  3451 TIP3 H1   HT     0.417000        1.0080           0
+    5798 WT1  3451 TIP3 H2   HT     0.417000        1.0080           0
+    5799 WT1  3452 TIP3 OH2  OT    -0.834000       15.9994           0
+    5800 WT1  3452 TIP3 H1   HT     0.417000        1.0080           0
+    5801 WT1  3452 TIP3 H2   HT     0.417000        1.0080           0
+    5802 WT1  3453 TIP3 OH2  OT    -0.834000       15.9994           0
+    5803 WT1  3453 TIP3 H1   HT     0.417000        1.0080           0
+    5804 WT1  3453 TIP3 H2   HT     0.417000        1.0080           0
+    5805 WT1  3454 TIP3 OH2  OT    -0.834000       15.9994           0
+    5806 WT1  3454 TIP3 H1   HT     0.417000        1.0080           0
+    5807 WT1  3454 TIP3 H2   HT     0.417000        1.0080           0
+    5808 WT1  3455 TIP3 OH2  OT    -0.834000       15.9994           0
+    5809 WT1  3455 TIP3 H1   HT     0.417000        1.0080           0
+    5810 WT1  3455 TIP3 H2   HT     0.417000        1.0080           0
+    5811 WT1  3456 TIP3 OH2  OT    -0.834000       15.9994           0
+    5812 WT1  3456 TIP3 H1   HT     0.417000        1.0080           0
+    5813 WT1  3456 TIP3 H2   HT     0.417000        1.0080           0
+    5814 WT1  3460 TIP3 OH2  OT    -0.834000       15.9994           0
+    5815 WT1  3460 TIP3 H1   HT     0.417000        1.0080           0
+    5816 WT1  3460 TIP3 H2   HT     0.417000        1.0080           0
+    5817 WT1  3461 TIP3 OH2  OT    -0.834000       15.9994           0
+    5818 WT1  3461 TIP3 H1   HT     0.417000        1.0080           0
+    5819 WT1  3461 TIP3 H2   HT     0.417000        1.0080           0
+    5820 WT1  3462 TIP3 OH2  OT    -0.834000       15.9994           0
+    5821 WT1  3462 TIP3 H1   HT     0.417000        1.0080           0
+    5822 WT1  3462 TIP3 H2   HT     0.417000        1.0080           0
+    5823 WT1  3465 TIP3 OH2  OT    -0.834000       15.9994           0
+    5824 WT1  3465 TIP3 H1   HT     0.417000        1.0080           0
+    5825 WT1  3465 TIP3 H2   HT     0.417000        1.0080           0
+    5826 WT1  3466 TIP3 OH2  OT    -0.834000       15.9994           0
+    5827 WT1  3466 TIP3 H1   HT     0.417000        1.0080           0
+    5828 WT1  3466 TIP3 H2   HT     0.417000        1.0080           0
+    5829 WT1  3467 TIP3 OH2  OT    -0.834000       15.9994           0
+    5830 WT1  3467 TIP3 H1   HT     0.417000        1.0080           0
+    5831 WT1  3467 TIP3 H2   HT     0.417000        1.0080           0
+    5832 WT1  3469 TIP3 OH2  OT    -0.834000       15.9994           0
+    5833 WT1  3469 TIP3 H1   HT     0.417000        1.0080           0
+    5834 WT1  3469 TIP3 H2   HT     0.417000        1.0080           0
+    5835 WT1  3470 TIP3 OH2  OT    -0.834000       15.9994           0
+    5836 WT1  3470 TIP3 H1   HT     0.417000        1.0080           0
+    5837 WT1  3470 TIP3 H2   HT     0.417000        1.0080           0
+    5838 WT1  3471 TIP3 OH2  OT    -0.834000       15.9994           0
+    5839 WT1  3471 TIP3 H1   HT     0.417000        1.0080           0
+    5840 WT1  3471 TIP3 H2   HT     0.417000        1.0080           0
+    5841 WT1  3472 TIP3 OH2  OT    -0.834000       15.9994           0
+    5842 WT1  3472 TIP3 H1   HT     0.417000        1.0080           0
+    5843 WT1  3472 TIP3 H2   HT     0.417000        1.0080           0
+    5844 WT1  3473 TIP3 OH2  OT    -0.834000       15.9994           0
+    5845 WT1  3473 TIP3 H1   HT     0.417000        1.0080           0
+    5846 WT1  3473 TIP3 H2   HT     0.417000        1.0080           0
+    5847 WT1  3474 TIP3 OH2  OT    -0.834000       15.9994           0
+    5848 WT1  3474 TIP3 H1   HT     0.417000        1.0080           0
+    5849 WT1  3474 TIP3 H2   HT     0.417000        1.0080           0
+    5850 WT1  3475 TIP3 OH2  OT    -0.834000       15.9994           0
+    5851 WT1  3475 TIP3 H1   HT     0.417000        1.0080           0
+    5852 WT1  3475 TIP3 H2   HT     0.417000        1.0080           0
+    5853 WT1  3476 TIP3 OH2  OT    -0.834000       15.9994           0
+    5854 WT1  3476 TIP3 H1   HT     0.417000        1.0080           0
+    5855 WT1  3476 TIP3 H2   HT     0.417000        1.0080           0
+    5856 WT1  3478 TIP3 OH2  OT    -0.834000       15.9994           0
+    5857 WT1  3478 TIP3 H1   HT     0.417000        1.0080           0
+    5858 WT1  3478 TIP3 H2   HT     0.417000        1.0080           0
+    5859 WT1  3479 TIP3 OH2  OT    -0.834000       15.9994           0
+    5860 WT1  3479 TIP3 H1   HT     0.417000        1.0080           0
+    5861 WT1  3479 TIP3 H2   HT     0.417000        1.0080           0
+    5862 WT1  3484 TIP3 OH2  OT    -0.834000       15.9994           0
+    5863 WT1  3484 TIP3 H1   HT     0.417000        1.0080           0
+    5864 WT1  3484 TIP3 H2   HT     0.417000        1.0080           0
+    5865 WT1  3486 TIP3 OH2  OT    -0.834000       15.9994           0
+    5866 WT1  3486 TIP3 H1   HT     0.417000        1.0080           0
+    5867 WT1  3486 TIP3 H2   HT     0.417000        1.0080           0
+    5868 WT1  3488 TIP3 OH2  OT    -0.834000       15.9994           0
+    5869 WT1  3488 TIP3 H1   HT     0.417000        1.0080           0
+    5870 WT1  3488 TIP3 H2   HT     0.417000        1.0080           0
+    5871 WT1  3489 TIP3 OH2  OT    -0.834000       15.9994           0
+    5872 WT1  3489 TIP3 H1   HT     0.417000        1.0080           0
+    5873 WT1  3489 TIP3 H2   HT     0.417000        1.0080           0
+    5874 WT1  3490 TIP3 OH2  OT    -0.834000       15.9994           0
+    5875 WT1  3490 TIP3 H1   HT     0.417000        1.0080           0
+    5876 WT1  3490 TIP3 H2   HT     0.417000        1.0080           0
+    5877 WT1  3491 TIP3 OH2  OT    -0.834000       15.9994           0
+    5878 WT1  3491 TIP3 H1   HT     0.417000        1.0080           0
+    5879 WT1  3491 TIP3 H2   HT     0.417000        1.0080           0
+    5880 WT1  3492 TIP3 OH2  OT    -0.834000       15.9994           0
+    5881 WT1  3492 TIP3 H1   HT     0.417000        1.0080           0
+    5882 WT1  3492 TIP3 H2   HT     0.417000        1.0080           0
+    5883 WT1  3493 TIP3 OH2  OT    -0.834000       15.9994           0
+    5884 WT1  3493 TIP3 H1   HT     0.417000        1.0080           0
+    5885 WT1  3493 TIP3 H2   HT     0.417000        1.0080           0
+    5886 WT1  3494 TIP3 OH2  OT    -0.834000       15.9994           0
+    5887 WT1  3494 TIP3 H1   HT     0.417000        1.0080           0
+    5888 WT1  3494 TIP3 H2   HT     0.417000        1.0080           0
+    5889 WT1  3495 TIP3 OH2  OT    -0.834000       15.9994           0
+    5890 WT1  3495 TIP3 H1   HT     0.417000        1.0080           0
+    5891 WT1  3495 TIP3 H2   HT     0.417000        1.0080           0
+    5892 WT1  3496 TIP3 OH2  OT    -0.834000       15.9994           0
+    5893 WT1  3496 TIP3 H1   HT     0.417000        1.0080           0
+    5894 WT1  3496 TIP3 H2   HT     0.417000        1.0080           0
+    5895 WT1  3497 TIP3 OH2  OT    -0.834000       15.9994           0
+    5896 WT1  3497 TIP3 H1   HT     0.417000        1.0080           0
+    5897 WT1  3497 TIP3 H2   HT     0.417000        1.0080           0
+    5898 WT1  3498 TIP3 OH2  OT    -0.834000       15.9994           0
+    5899 WT1  3498 TIP3 H1   HT     0.417000        1.0080           0
+    5900 WT1  3498 TIP3 H2   HT     0.417000        1.0080           0
+    5901 WT1  3499 TIP3 OH2  OT    -0.834000       15.9994           0
+    5902 WT1  3499 TIP3 H1   HT     0.417000        1.0080           0
+    5903 WT1  3499 TIP3 H2   HT     0.417000        1.0080           0
+    5904 WT1  3500 TIP3 OH2  OT    -0.834000       15.9994           0
+    5905 WT1  3500 TIP3 H1   HT     0.417000        1.0080           0
+    5906 WT1  3500 TIP3 H2   HT     0.417000        1.0080           0
+    5907 WT1  3502 TIP3 OH2  OT    -0.834000       15.9994           0
+    5908 WT1  3502 TIP3 H1   HT     0.417000        1.0080           0
+    5909 WT1  3502 TIP3 H2   HT     0.417000        1.0080           0
+    5910 WT1  3503 TIP3 OH2  OT    -0.834000       15.9994           0
+    5911 WT1  3503 TIP3 H1   HT     0.417000        1.0080           0
+    5912 WT1  3503 TIP3 H2   HT     0.417000        1.0080           0
+    5913 WT1  3504 TIP3 OH2  OT    -0.834000       15.9994           0
+    5914 WT1  3504 TIP3 H1   HT     0.417000        1.0080           0
+    5915 WT1  3504 TIP3 H2   HT     0.417000        1.0080           0
+    5916 WT1  3508 TIP3 OH2  OT    -0.834000       15.9994           0
+    5917 WT1  3508 TIP3 H1   HT     0.417000        1.0080           0
+    5918 WT1  3508 TIP3 H2   HT     0.417000        1.0080           0
+    5919 WT1  3510 TIP3 OH2  OT    -0.834000       15.9994           0
+    5920 WT1  3510 TIP3 H1   HT     0.417000        1.0080           0
+    5921 WT1  3510 TIP3 H2   HT     0.417000        1.0080           0
+    5922 WT1  3511 TIP3 OH2  OT    -0.834000       15.9994           0
+    5923 WT1  3511 TIP3 H1   HT     0.417000        1.0080           0
+    5924 WT1  3511 TIP3 H2   HT     0.417000        1.0080           0
+    5925 WT1  3512 TIP3 OH2  OT    -0.834000       15.9994           0
+    5926 WT1  3512 TIP3 H1   HT     0.417000        1.0080           0
+    5927 WT1  3512 TIP3 H2   HT     0.417000        1.0080           0
+    5928 WT1  3513 TIP3 OH2  OT    -0.834000       15.9994           0
+    5929 WT1  3513 TIP3 H1   HT     0.417000        1.0080           0
+    5930 WT1  3513 TIP3 H2   HT     0.417000        1.0080           0
+    5931 WT1  3515 TIP3 OH2  OT    -0.834000       15.9994           0
+    5932 WT1  3515 TIP3 H1   HT     0.417000        1.0080           0
+    5933 WT1  3515 TIP3 H2   HT     0.417000        1.0080           0
+    5934 WT1  3516 TIP3 OH2  OT    -0.834000       15.9994           0
+    5935 WT1  3516 TIP3 H1   HT     0.417000        1.0080           0
+    5936 WT1  3516 TIP3 H2   HT     0.417000        1.0080           0
+    5937 WT1  3517 TIP3 OH2  OT    -0.834000       15.9994           0
+    5938 WT1  3517 TIP3 H1   HT     0.417000        1.0080           0
+    5939 WT1  3517 TIP3 H2   HT     0.417000        1.0080           0
+    5940 WT1  3519 TIP3 OH2  OT    -0.834000       15.9994           0
+    5941 WT1  3519 TIP3 H1   HT     0.417000        1.0080           0
+    5942 WT1  3519 TIP3 H2   HT     0.417000        1.0080           0
+    5943 WT1  3520 TIP3 OH2  OT    -0.834000       15.9994           0
+    5944 WT1  3520 TIP3 H1   HT     0.417000        1.0080           0
+    5945 WT1  3520 TIP3 H2   HT     0.417000        1.0080           0
+    5946 WT1  3526 TIP3 OH2  OT    -0.834000       15.9994           0
+    5947 WT1  3526 TIP3 H1   HT     0.417000        1.0080           0
+    5948 WT1  3526 TIP3 H2   HT     0.417000        1.0080           0
+    5949 WT1  3527 TIP3 OH2  OT    -0.834000       15.9994           0
+    5950 WT1  3527 TIP3 H1   HT     0.417000        1.0080           0
+    5951 WT1  3527 TIP3 H2   HT     0.417000        1.0080           0
+    5952 WT1  3530 TIP3 OH2  OT    -0.834000       15.9994           0
+    5953 WT1  3530 TIP3 H1   HT     0.417000        1.0080           0
+    5954 WT1  3530 TIP3 H2   HT     0.417000        1.0080           0
+    5955 WT1  3532 TIP3 OH2  OT    -0.834000       15.9994           0
+    5956 WT1  3532 TIP3 H1   HT     0.417000        1.0080           0
+    5957 WT1  3532 TIP3 H2   HT     0.417000        1.0080           0
+    5958 WT1  3533 TIP3 OH2  OT    -0.834000       15.9994           0
+    5959 WT1  3533 TIP3 H1   HT     0.417000        1.0080           0
+    5960 WT1  3533 TIP3 H2   HT     0.417000        1.0080           0
+    5961 WT1  3534 TIP3 OH2  OT    -0.834000       15.9994           0
+    5962 WT1  3534 TIP3 H1   HT     0.417000        1.0080           0
+    5963 WT1  3534 TIP3 H2   HT     0.417000        1.0080           0
+    5964 WT1  3535 TIP3 OH2  OT    -0.834000       15.9994           0
+    5965 WT1  3535 TIP3 H1   HT     0.417000        1.0080           0
+    5966 WT1  3535 TIP3 H2   HT     0.417000        1.0080           0
+    5967 WT1  3536 TIP3 OH2  OT    -0.834000       15.9994           0
+    5968 WT1  3536 TIP3 H1   HT     0.417000        1.0080           0
+    5969 WT1  3536 TIP3 H2   HT     0.417000        1.0080           0
+    5970 WT1  3537 TIP3 OH2  OT    -0.834000       15.9994           0
+    5971 WT1  3537 TIP3 H1   HT     0.417000        1.0080           0
+    5972 WT1  3537 TIP3 H2   HT     0.417000        1.0080           0
+    5973 WT1  3538 TIP3 OH2  OT    -0.834000       15.9994           0
+    5974 WT1  3538 TIP3 H1   HT     0.417000        1.0080           0
+    5975 WT1  3538 TIP3 H2   HT     0.417000        1.0080           0
+    5976 WT1  3539 TIP3 OH2  OT    -0.834000       15.9994           0
+    5977 WT1  3539 TIP3 H1   HT     0.417000        1.0080           0
+    5978 WT1  3539 TIP3 H2   HT     0.417000        1.0080           0
+    5979 WT1  3540 TIP3 OH2  OT    -0.834000       15.9994           0
+    5980 WT1  3540 TIP3 H1   HT     0.417000        1.0080           0
+    5981 WT1  3540 TIP3 H2   HT     0.417000        1.0080           0
+    5982 WT1  3541 TIP3 OH2  OT    -0.834000       15.9994           0
+    5983 WT1  3541 TIP3 H1   HT     0.417000        1.0080           0
+    5984 WT1  3541 TIP3 H2   HT     0.417000        1.0080           0
+    5985 WT1  3542 TIP3 OH2  OT    -0.834000       15.9994           0
+    5986 WT1  3542 TIP3 H1   HT     0.417000        1.0080           0
+    5987 WT1  3542 TIP3 H2   HT     0.417000        1.0080           0
+    5988 WT1  3545 TIP3 OH2  OT    -0.834000       15.9994           0
+    5989 WT1  3545 TIP3 H1   HT     0.417000        1.0080           0
+    5990 WT1  3545 TIP3 H2   HT     0.417000        1.0080           0
+    5991 WT1  3548 TIP3 OH2  OT    -0.834000       15.9994           0
+    5992 WT1  3548 TIP3 H1   HT     0.417000        1.0080           0
+    5993 WT1  3548 TIP3 H2   HT     0.417000        1.0080           0
+    5994 WT1  3549 TIP3 OH2  OT    -0.834000       15.9994           0
+    5995 WT1  3549 TIP3 H1   HT     0.417000        1.0080           0
+    5996 WT1  3549 TIP3 H2   HT     0.417000        1.0080           0
+    5997 WT1  3550 TIP3 OH2  OT    -0.834000       15.9994           0
+    5998 WT1  3550 TIP3 H1   HT     0.417000        1.0080           0
+    5999 WT1  3550 TIP3 H2   HT     0.417000        1.0080           0
+    6000 WT1  3554 TIP3 OH2  OT    -0.834000       15.9994           0
+    6001 WT1  3554 TIP3 H1   HT     0.417000        1.0080           0
+    6002 WT1  3554 TIP3 H2   HT     0.417000        1.0080           0
+    6003 WT1  3555 TIP3 OH2  OT    -0.834000       15.9994           0
+    6004 WT1  3555 TIP3 H1   HT     0.417000        1.0080           0
+    6005 WT1  3555 TIP3 H2   HT     0.417000        1.0080           0
+    6006 WT1  3556 TIP3 OH2  OT    -0.834000       15.9994           0
+    6007 WT1  3556 TIP3 H1   HT     0.417000        1.0080           0
+    6008 WT1  3556 TIP3 H2   HT     0.417000        1.0080           0
+    6009 WT1  3558 TIP3 OH2  OT    -0.834000       15.9994           0
+    6010 WT1  3558 TIP3 H1   HT     0.417000        1.0080           0
+    6011 WT1  3558 TIP3 H2   HT     0.417000        1.0080           0
+    6012 WT1  3559 TIP3 OH2  OT    -0.834000       15.9994           0
+    6013 WT1  3559 TIP3 H1   HT     0.417000        1.0080           0
+    6014 WT1  3559 TIP3 H2   HT     0.417000        1.0080           0
+    6015 WT1  3560 TIP3 OH2  OT    -0.834000       15.9994           0
+    6016 WT1  3560 TIP3 H1   HT     0.417000        1.0080           0
+    6017 WT1  3560 TIP3 H2   HT     0.417000        1.0080           0
+    6018 WT1  3561 TIP3 OH2  OT    -0.834000       15.9994           0
+    6019 WT1  3561 TIP3 H1   HT     0.417000        1.0080           0
+    6020 WT1  3561 TIP3 H2   HT     0.417000        1.0080           0
+    6021 WT1  3562 TIP3 OH2  OT    -0.834000       15.9994           0
+    6022 WT1  3562 TIP3 H1   HT     0.417000        1.0080           0
+    6023 WT1  3562 TIP3 H2   HT     0.417000        1.0080           0
+    6024 WT1  3563 TIP3 OH2  OT    -0.834000       15.9994           0
+    6025 WT1  3563 TIP3 H1   HT     0.417000        1.0080           0
+    6026 WT1  3563 TIP3 H2   HT     0.417000        1.0080           0
+    6027 WT1  3565 TIP3 OH2  OT    -0.834000       15.9994           0
+    6028 WT1  3565 TIP3 H1   HT     0.417000        1.0080           0
+    6029 WT1  3565 TIP3 H2   HT     0.417000        1.0080           0
+    6030 WT1  3569 TIP3 OH2  OT    -0.834000       15.9994           0
+    6031 WT1  3569 TIP3 H1   HT     0.417000        1.0080           0
+    6032 WT1  3569 TIP3 H2   HT     0.417000        1.0080           0
+    6033 WT1  3570 TIP3 OH2  OT    -0.834000       15.9994           0
+    6034 WT1  3570 TIP3 H1   HT     0.417000        1.0080           0
+    6035 WT1  3570 TIP3 H2   HT     0.417000        1.0080           0
+    6036 WT1  3572 TIP3 OH2  OT    -0.834000       15.9994           0
+    6037 WT1  3572 TIP3 H1   HT     0.417000        1.0080           0
+    6038 WT1  3572 TIP3 H2   HT     0.417000        1.0080           0
+    6039 WT1  3573 TIP3 OH2  OT    -0.834000       15.9994           0
+    6040 WT1  3573 TIP3 H1   HT     0.417000        1.0080           0
+    6041 WT1  3573 TIP3 H2   HT     0.417000        1.0080           0
+    6042 WT1  3575 TIP3 OH2  OT    -0.834000       15.9994           0
+    6043 WT1  3575 TIP3 H1   HT     0.417000        1.0080           0
+    6044 WT1  3575 TIP3 H2   HT     0.417000        1.0080           0
+    6045 WT1  3576 TIP3 OH2  OT    -0.834000       15.9994           0
+    6046 WT1  3576 TIP3 H1   HT     0.417000        1.0080           0
+    6047 WT1  3576 TIP3 H2   HT     0.417000        1.0080           0
+    6048 WT1  3578 TIP3 OH2  OT    -0.834000       15.9994           0
+    6049 WT1  3578 TIP3 H1   HT     0.417000        1.0080           0
+    6050 WT1  3578 TIP3 H2   HT     0.417000        1.0080           0
+    6051 WT1  3579 TIP3 OH2  OT    -0.834000       15.9994           0
+    6052 WT1  3579 TIP3 H1   HT     0.417000        1.0080           0
+    6053 WT1  3579 TIP3 H2   HT     0.417000        1.0080           0
+    6054 WT1  3580 TIP3 OH2  OT    -0.834000       15.9994           0
+    6055 WT1  3580 TIP3 H1   HT     0.417000        1.0080           0
+    6056 WT1  3580 TIP3 H2   HT     0.417000        1.0080           0
+    6057 WT1  3581 TIP3 OH2  OT    -0.834000       15.9994           0
+    6058 WT1  3581 TIP3 H1   HT     0.417000        1.0080           0
+    6059 WT1  3581 TIP3 H2   HT     0.417000        1.0080           0
+    6060 WT1  3582 TIP3 OH2  OT    -0.834000       15.9994           0
+    6061 WT1  3582 TIP3 H1   HT     0.417000        1.0080           0
+    6062 WT1  3582 TIP3 H2   HT     0.417000        1.0080           0
+    6063 WT1  3583 TIP3 OH2  OT    -0.834000       15.9994           0
+    6064 WT1  3583 TIP3 H1   HT     0.417000        1.0080           0
+    6065 WT1  3583 TIP3 H2   HT     0.417000        1.0080           0
+    6066 WT1  3586 TIP3 OH2  OT    -0.834000       15.9994           0
+    6067 WT1  3586 TIP3 H1   HT     0.417000        1.0080           0
+    6068 WT1  3586 TIP3 H2   HT     0.417000        1.0080           0
+    6069 WT1  3591 TIP3 OH2  OT    -0.834000       15.9994           0
+    6070 WT1  3591 TIP3 H1   HT     0.417000        1.0080           0
+    6071 WT1  3591 TIP3 H2   HT     0.417000        1.0080           0
+    6072 WT1  3592 TIP3 OH2  OT    -0.834000       15.9994           0
+    6073 WT1  3592 TIP3 H1   HT     0.417000        1.0080           0
+    6074 WT1  3592 TIP3 H2   HT     0.417000        1.0080           0
+    6075 WT1  3593 TIP3 OH2  OT    -0.834000       15.9994           0
+    6076 WT1  3593 TIP3 H1   HT     0.417000        1.0080           0
+    6077 WT1  3593 TIP3 H2   HT     0.417000        1.0080           0
+    6078 WT1  3594 TIP3 OH2  OT    -0.834000       15.9994           0
+    6079 WT1  3594 TIP3 H1   HT     0.417000        1.0080           0
+    6080 WT1  3594 TIP3 H2   HT     0.417000        1.0080           0
+    6081 WT1  3595 TIP3 OH2  OT    -0.834000       15.9994           0
+    6082 WT1  3595 TIP3 H1   HT     0.417000        1.0080           0
+    6083 WT1  3595 TIP3 H2   HT     0.417000        1.0080           0
+    6084 WT1  3596 TIP3 OH2  OT    -0.834000       15.9994           0
+    6085 WT1  3596 TIP3 H1   HT     0.417000        1.0080           0
+    6086 WT1  3596 TIP3 H2   HT     0.417000        1.0080           0
+    6087 WT1  3597 TIP3 OH2  OT    -0.834000       15.9994           0
+    6088 WT1  3597 TIP3 H1   HT     0.417000        1.0080           0
+    6089 WT1  3597 TIP3 H2   HT     0.417000        1.0080           0
+    6090 WT1  3598 TIP3 OH2  OT    -0.834000       15.9994           0
+    6091 WT1  3598 TIP3 H1   HT     0.417000        1.0080           0
+    6092 WT1  3598 TIP3 H2   HT     0.417000        1.0080           0
+    6093 WT1  3599 TIP3 OH2  OT    -0.834000       15.9994           0
+    6094 WT1  3599 TIP3 H1   HT     0.417000        1.0080           0
+    6095 WT1  3599 TIP3 H2   HT     0.417000        1.0080           0
+    6096 WT1  3601 TIP3 OH2  OT    -0.834000       15.9994           0
+    6097 WT1  3601 TIP3 H1   HT     0.417000        1.0080           0
+    6098 WT1  3601 TIP3 H2   HT     0.417000        1.0080           0
+    6099 WT1  3602 TIP3 OH2  OT    -0.834000       15.9994           0
+    6100 WT1  3602 TIP3 H1   HT     0.417000        1.0080           0
+    6101 WT1  3602 TIP3 H2   HT     0.417000        1.0080           0
+    6102 WT1  3603 TIP3 OH2  OT    -0.834000       15.9994           0
+    6103 WT1  3603 TIP3 H1   HT     0.417000        1.0080           0
+    6104 WT1  3603 TIP3 H2   HT     0.417000        1.0080           0
+    6105 WT1  3604 TIP3 OH2  OT    -0.834000       15.9994           0
+    6106 WT1  3604 TIP3 H1   HT     0.417000        1.0080           0
+    6107 WT1  3604 TIP3 H2   HT     0.417000        1.0080           0
+    6108 WT1  3612 TIP3 OH2  OT    -0.834000       15.9994           0
+    6109 WT1  3612 TIP3 H1   HT     0.417000        1.0080           0
+    6110 WT1  3612 TIP3 H2   HT     0.417000        1.0080           0
+    6111 WT1  3614 TIP3 OH2  OT    -0.834000       15.9994           0
+    6112 WT1  3614 TIP3 H1   HT     0.417000        1.0080           0
+    6113 WT1  3614 TIP3 H2   HT     0.417000        1.0080           0
+    6114 WT1  3615 TIP3 OH2  OT    -0.834000       15.9994           0
+    6115 WT1  3615 TIP3 H1   HT     0.417000        1.0080           0
+    6116 WT1  3615 TIP3 H2   HT     0.417000        1.0080           0
+    6117 WT1  3616 TIP3 OH2  OT    -0.834000       15.9994           0
+    6118 WT1  3616 TIP3 H1   HT     0.417000        1.0080           0
+    6119 WT1  3616 TIP3 H2   HT     0.417000        1.0080           0
+    6120 WT1  3617 TIP3 OH2  OT    -0.834000       15.9994           0
+    6121 WT1  3617 TIP3 H1   HT     0.417000        1.0080           0
+    6122 WT1  3617 TIP3 H2   HT     0.417000        1.0080           0
+    6123 WT1  3618 TIP3 OH2  OT    -0.834000       15.9994           0
+    6124 WT1  3618 TIP3 H1   HT     0.417000        1.0080           0
+    6125 WT1  3618 TIP3 H2   HT     0.417000        1.0080           0
+    6126 WT1  3619 TIP3 OH2  OT    -0.834000       15.9994           0
+    6127 WT1  3619 TIP3 H1   HT     0.417000        1.0080           0
+    6128 WT1  3619 TIP3 H2   HT     0.417000        1.0080           0
+    6129 WT1  3620 TIP3 OH2  OT    -0.834000       15.9994           0
+    6130 WT1  3620 TIP3 H1   HT     0.417000        1.0080           0
+    6131 WT1  3620 TIP3 H2   HT     0.417000        1.0080           0
+    6132 WT1  3621 TIP3 OH2  OT    -0.834000       15.9994           0
+    6133 WT1  3621 TIP3 H1   HT     0.417000        1.0080           0
+    6134 WT1  3621 TIP3 H2   HT     0.417000        1.0080           0
+    6135 WT1  3622 TIP3 OH2  OT    -0.834000       15.9994           0
+    6136 WT1  3622 TIP3 H1   HT     0.417000        1.0080           0
+    6137 WT1  3622 TIP3 H2   HT     0.417000        1.0080           0
+    6138 WT1  3623 TIP3 OH2  OT    -0.834000       15.9994           0
+    6139 WT1  3623 TIP3 H1   HT     0.417000        1.0080           0
+    6140 WT1  3623 TIP3 H2   HT     0.417000        1.0080           0
+    6141 WT1  3625 TIP3 OH2  OT    -0.834000       15.9994           0
+    6142 WT1  3625 TIP3 H1   HT     0.417000        1.0080           0
+    6143 WT1  3625 TIP3 H2   HT     0.417000        1.0080           0
+    6144 WT1  3626 TIP3 OH2  OT    -0.834000       15.9994           0
+    6145 WT1  3626 TIP3 H1   HT     0.417000        1.0080           0
+    6146 WT1  3626 TIP3 H2   HT     0.417000        1.0080           0
+    6147 WT1  3627 TIP3 OH2  OT    -0.834000       15.9994           0
+    6148 WT1  3627 TIP3 H1   HT     0.417000        1.0080           0
+    6149 WT1  3627 TIP3 H2   HT     0.417000        1.0080           0
+    6150 WT1  3628 TIP3 OH2  OT    -0.834000       15.9994           0
+    6151 WT1  3628 TIP3 H1   HT     0.417000        1.0080           0
+    6152 WT1  3628 TIP3 H2   HT     0.417000        1.0080           0
+    6153 WT1  3633 TIP3 OH2  OT    -0.834000       15.9994           0
+    6154 WT1  3633 TIP3 H1   HT     0.417000        1.0080           0
+    6155 WT1  3633 TIP3 H2   HT     0.417000        1.0080           0
+    6156 WT1  3634 TIP3 OH2  OT    -0.834000       15.9994           0
+    6157 WT1  3634 TIP3 H1   HT     0.417000        1.0080           0
+    6158 WT1  3634 TIP3 H2   HT     0.417000        1.0080           0
+    6159 WT1  3636 TIP3 OH2  OT    -0.834000       15.9994           0
+    6160 WT1  3636 TIP3 H1   HT     0.417000        1.0080           0
+    6161 WT1  3636 TIP3 H2   HT     0.417000        1.0080           0
+    6162 WT1  3638 TIP3 OH2  OT    -0.834000       15.9994           0
+    6163 WT1  3638 TIP3 H1   HT     0.417000        1.0080           0
+    6164 WT1  3638 TIP3 H2   HT     0.417000        1.0080           0
+    6165 WT1  3641 TIP3 OH2  OT    -0.834000       15.9994           0
+    6166 WT1  3641 TIP3 H1   HT     0.417000        1.0080           0
+    6167 WT1  3641 TIP3 H2   HT     0.417000        1.0080           0
+    6168 WT1  3642 TIP3 OH2  OT    -0.834000       15.9994           0
+    6169 WT1  3642 TIP3 H1   HT     0.417000        1.0080           0
+    6170 WT1  3642 TIP3 H2   HT     0.417000        1.0080           0
+    6171 WT1  3643 TIP3 OH2  OT    -0.834000       15.9994           0
+    6172 WT1  3643 TIP3 H1   HT     0.417000        1.0080           0
+    6173 WT1  3643 TIP3 H2   HT     0.417000        1.0080           0
+    6174 WT1  3644 TIP3 OH2  OT    -0.834000       15.9994           0
+    6175 WT1  3644 TIP3 H1   HT     0.417000        1.0080           0
+    6176 WT1  3644 TIP3 H2   HT     0.417000        1.0080           0
+    6177 WT1  3645 TIP3 OH2  OT    -0.834000       15.9994           0
+    6178 WT1  3645 TIP3 H1   HT     0.417000        1.0080           0
+    6179 WT1  3645 TIP3 H2   HT     0.417000        1.0080           0
+    6180 WT1  3646 TIP3 OH2  OT    -0.834000       15.9994           0
+    6181 WT1  3646 TIP3 H1   HT     0.417000        1.0080           0
+    6182 WT1  3646 TIP3 H2   HT     0.417000        1.0080           0
+    6183 WT1  3650 TIP3 OH2  OT    -0.834000       15.9994           0
+    6184 WT1  3650 TIP3 H1   HT     0.417000        1.0080           0
+    6185 WT1  3650 TIP3 H2   HT     0.417000        1.0080           0
+    6186 WT1  3651 TIP3 OH2  OT    -0.834000       15.9994           0
+    6187 WT1  3651 TIP3 H1   HT     0.417000        1.0080           0
+    6188 WT1  3651 TIP3 H2   HT     0.417000        1.0080           0
+    6189 WT1  3653 TIP3 OH2  OT    -0.834000       15.9994           0
+    6190 WT1  3653 TIP3 H1   HT     0.417000        1.0080           0
+    6191 WT1  3653 TIP3 H2   HT     0.417000        1.0080           0
+    6192 WT1  3657 TIP3 OH2  OT    -0.834000       15.9994           0
+    6193 WT1  3657 TIP3 H1   HT     0.417000        1.0080           0
+    6194 WT1  3657 TIP3 H2   HT     0.417000        1.0080           0
+    6195 WT1  3658 TIP3 OH2  OT    -0.834000       15.9994           0
+    6196 WT1  3658 TIP3 H1   HT     0.417000        1.0080           0
+    6197 WT1  3658 TIP3 H2   HT     0.417000        1.0080           0
+    6198 WT1  3659 TIP3 OH2  OT    -0.834000       15.9994           0
+    6199 WT1  3659 TIP3 H1   HT     0.417000        1.0080           0
+    6200 WT1  3659 TIP3 H2   HT     0.417000        1.0080           0
+    6201 WT1  3660 TIP3 OH2  OT    -0.834000       15.9994           0
+    6202 WT1  3660 TIP3 H1   HT     0.417000        1.0080           0
+    6203 WT1  3660 TIP3 H2   HT     0.417000        1.0080           0
+    6204 WT1  3661 TIP3 OH2  OT    -0.834000       15.9994           0
+    6205 WT1  3661 TIP3 H1   HT     0.417000        1.0080           0
+    6206 WT1  3661 TIP3 H2   HT     0.417000        1.0080           0
+    6207 WT1  3662 TIP3 OH2  OT    -0.834000       15.9994           0
+    6208 WT1  3662 TIP3 H1   HT     0.417000        1.0080           0
+    6209 WT1  3662 TIP3 H2   HT     0.417000        1.0080           0
+    6210 WT1  3663 TIP3 OH2  OT    -0.834000       15.9994           0
+    6211 WT1  3663 TIP3 H1   HT     0.417000        1.0080           0
+    6212 WT1  3663 TIP3 H2   HT     0.417000        1.0080           0
+    6213 WT1  3664 TIP3 OH2  OT    -0.834000       15.9994           0
+    6214 WT1  3664 TIP3 H1   HT     0.417000        1.0080           0
+    6215 WT1  3664 TIP3 H2   HT     0.417000        1.0080           0
+    6216 WT1  3665 TIP3 OH2  OT    -0.834000       15.9994           0
+    6217 WT1  3665 TIP3 H1   HT     0.417000        1.0080           0
+    6218 WT1  3665 TIP3 H2   HT     0.417000        1.0080           0
+    6219 WT1  3666 TIP3 OH2  OT    -0.834000       15.9994           0
+    6220 WT1  3666 TIP3 H1   HT     0.417000        1.0080           0
+    6221 WT1  3666 TIP3 H2   HT     0.417000        1.0080           0
+    6222 WT1  3667 TIP3 OH2  OT    -0.834000       15.9994           0
+    6223 WT1  3667 TIP3 H1   HT     0.417000        1.0080           0
+    6224 WT1  3667 TIP3 H2   HT     0.417000        1.0080           0
+    6225 WT1  3674 TIP3 OH2  OT    -0.834000       15.9994           0
+    6226 WT1  3674 TIP3 H1   HT     0.417000        1.0080           0
+    6227 WT1  3674 TIP3 H2   HT     0.417000        1.0080           0
+    6228 WT1  3677 TIP3 OH2  OT    -0.834000       15.9994           0
+    6229 WT1  3677 TIP3 H1   HT     0.417000        1.0080           0
+    6230 WT1  3677 TIP3 H2   HT     0.417000        1.0080           0
+    6231 WT1  3678 TIP3 OH2  OT    -0.834000       15.9994           0
+    6232 WT1  3678 TIP3 H1   HT     0.417000        1.0080           0
+    6233 WT1  3678 TIP3 H2   HT     0.417000        1.0080           0
+    6234 WT1  3680 TIP3 OH2  OT    -0.834000       15.9994           0
+    6235 WT1  3680 TIP3 H1   HT     0.417000        1.0080           0
+    6236 WT1  3680 TIP3 H2   HT     0.417000        1.0080           0
+    6237 WT1  3681 TIP3 OH2  OT    -0.834000       15.9994           0
+    6238 WT1  3681 TIP3 H1   HT     0.417000        1.0080           0
+    6239 WT1  3681 TIP3 H2   HT     0.417000        1.0080           0
+    6240 WT1  3682 TIP3 OH2  OT    -0.834000       15.9994           0
+    6241 WT1  3682 TIP3 H1   HT     0.417000        1.0080           0
+    6242 WT1  3682 TIP3 H2   HT     0.417000        1.0080           0
+    6243 WT1  3683 TIP3 OH2  OT    -0.834000       15.9994           0
+    6244 WT1  3683 TIP3 H1   HT     0.417000        1.0080           0
+    6245 WT1  3683 TIP3 H2   HT     0.417000        1.0080           0
+    6246 WT1  3685 TIP3 OH2  OT    -0.834000       15.9994           0
+    6247 WT1  3685 TIP3 H1   HT     0.417000        1.0080           0
+    6248 WT1  3685 TIP3 H2   HT     0.417000        1.0080           0
+    6249 WT1  3686 TIP3 OH2  OT    -0.834000       15.9994           0
+    6250 WT1  3686 TIP3 H1   HT     0.417000        1.0080           0
+    6251 WT1  3686 TIP3 H2   HT     0.417000        1.0080           0
+    6252 WT1  3687 TIP3 OH2  OT    -0.834000       15.9994           0
+    6253 WT1  3687 TIP3 H1   HT     0.417000        1.0080           0
+    6254 WT1  3687 TIP3 H2   HT     0.417000        1.0080           0
+    6255 WT1  3690 TIP3 OH2  OT    -0.834000       15.9994           0
+    6256 WT1  3690 TIP3 H1   HT     0.417000        1.0080           0
+    6257 WT1  3690 TIP3 H2   HT     0.417000        1.0080           0
+    6258 WT1  3693 TIP3 OH2  OT    -0.834000       15.9994           0
+    6259 WT1  3693 TIP3 H1   HT     0.417000        1.0080           0
+    6260 WT1  3693 TIP3 H2   HT     0.417000        1.0080           0
+    6261 WT1  3697 TIP3 OH2  OT    -0.834000       15.9994           0
+    6262 WT1  3697 TIP3 H1   HT     0.417000        1.0080           0
+    6263 WT1  3697 TIP3 H2   HT     0.417000        1.0080           0
+    6264 WT1  3698 TIP3 OH2  OT    -0.834000       15.9994           0
+    6265 WT1  3698 TIP3 H1   HT     0.417000        1.0080           0
+    6266 WT1  3698 TIP3 H2   HT     0.417000        1.0080           0
+    6267 WT1  3700 TIP3 OH2  OT    -0.834000       15.9994           0
+    6268 WT1  3700 TIP3 H1   HT     0.417000        1.0080           0
+    6269 WT1  3700 TIP3 H2   HT     0.417000        1.0080           0
+    6270 WT1  3701 TIP3 OH2  OT    -0.834000       15.9994           0
+    6271 WT1  3701 TIP3 H1   HT     0.417000        1.0080           0
+    6272 WT1  3701 TIP3 H2   HT     0.417000        1.0080           0
+    6273 WT1  3702 TIP3 OH2  OT    -0.834000       15.9994           0
+    6274 WT1  3702 TIP3 H1   HT     0.417000        1.0080           0
+    6275 WT1  3702 TIP3 H2   HT     0.417000        1.0080           0
+    6276 WT1  3704 TIP3 OH2  OT    -0.834000       15.9994           0
+    6277 WT1  3704 TIP3 H1   HT     0.417000        1.0080           0
+    6278 WT1  3704 TIP3 H2   HT     0.417000        1.0080           0
+    6279 WT1  3705 TIP3 OH2  OT    -0.834000       15.9994           0
+    6280 WT1  3705 TIP3 H1   HT     0.417000        1.0080           0
+    6281 WT1  3705 TIP3 H2   HT     0.417000        1.0080           0
+    6282 WT1  3706 TIP3 OH2  OT    -0.834000       15.9994           0
+    6283 WT1  3706 TIP3 H1   HT     0.417000        1.0080           0
+    6284 WT1  3706 TIP3 H2   HT     0.417000        1.0080           0
+    6285 WT1  3708 TIP3 OH2  OT    -0.834000       15.9994           0
+    6286 WT1  3708 TIP3 H1   HT     0.417000        1.0080           0
+    6287 WT1  3708 TIP3 H2   HT     0.417000        1.0080           0
+    6288 WT1  3709 TIP3 OH2  OT    -0.834000       15.9994           0
+    6289 WT1  3709 TIP3 H1   HT     0.417000        1.0080           0
+    6290 WT1  3709 TIP3 H2   HT     0.417000        1.0080           0
+    6291 WT1  3710 TIP3 OH2  OT    -0.834000       15.9994           0
+    6292 WT1  3710 TIP3 H1   HT     0.417000        1.0080           0
+    6293 WT1  3710 TIP3 H2   HT     0.417000        1.0080           0
+    6294 WT1  3713 TIP3 OH2  OT    -0.834000       15.9994           0
+    6295 WT1  3713 TIP3 H1   HT     0.417000        1.0080           0
+    6296 WT1  3713 TIP3 H2   HT     0.417000        1.0080           0
+    6297 WT1  3714 TIP3 OH2  OT    -0.834000       15.9994           0
+    6298 WT1  3714 TIP3 H1   HT     0.417000        1.0080           0
+    6299 WT1  3714 TIP3 H2   HT     0.417000        1.0080           0
+    6300 WT1  3716 TIP3 OH2  OT    -0.834000       15.9994           0
+    6301 WT1  3716 TIP3 H1   HT     0.417000        1.0080           0
+    6302 WT1  3716 TIP3 H2   HT     0.417000        1.0080           0
+    6303 WT1  3718 TIP3 OH2  OT    -0.834000       15.9994           0
+    6304 WT1  3718 TIP3 H1   HT     0.417000        1.0080           0
+    6305 WT1  3718 TIP3 H2   HT     0.417000        1.0080           0
+    6306 WT1  3719 TIP3 OH2  OT    -0.834000       15.9994           0
+    6307 WT1  3719 TIP3 H1   HT     0.417000        1.0080           0
+    6308 WT1  3719 TIP3 H2   HT     0.417000        1.0080           0
+    6309 WT1  3720 TIP3 OH2  OT    -0.834000       15.9994           0
+    6310 WT1  3720 TIP3 H1   HT     0.417000        1.0080           0
+    6311 WT1  3720 TIP3 H2   HT     0.417000        1.0080           0
+    6312 WT1  3721 TIP3 OH2  OT    -0.834000       15.9994           0
+    6313 WT1  3721 TIP3 H1   HT     0.417000        1.0080           0
+    6314 WT1  3721 TIP3 H2   HT     0.417000        1.0080           0
+    6315 WT1  3722 TIP3 OH2  OT    -0.834000       15.9994           0
+    6316 WT1  3722 TIP3 H1   HT     0.417000        1.0080           0
+    6317 WT1  3722 TIP3 H2   HT     0.417000        1.0080           0
+    6318 WT1  3723 TIP3 OH2  OT    -0.834000       15.9994           0
+    6319 WT1  3723 TIP3 H1   HT     0.417000        1.0080           0
+    6320 WT1  3723 TIP3 H2   HT     0.417000        1.0080           0
+    6321 WT1  3726 TIP3 OH2  OT    -0.834000       15.9994           0
+    6322 WT1  3726 TIP3 H1   HT     0.417000        1.0080           0
+    6323 WT1  3726 TIP3 H2   HT     0.417000        1.0080           0
+    6324 WT1  3727 TIP3 OH2  OT    -0.834000       15.9994           0
+    6325 WT1  3727 TIP3 H1   HT     0.417000        1.0080           0
+    6326 WT1  3727 TIP3 H2   HT     0.417000        1.0080           0
+    6327 WT1  3728 TIP3 OH2  OT    -0.834000       15.9994           0
+    6328 WT1  3728 TIP3 H1   HT     0.417000        1.0080           0
+    6329 WT1  3728 TIP3 H2   HT     0.417000        1.0080           0
+    6330 WT1  3729 TIP3 OH2  OT    -0.834000       15.9994           0
+    6331 WT1  3729 TIP3 H1   HT     0.417000        1.0080           0
+    6332 WT1  3729 TIP3 H2   HT     0.417000        1.0080           0
+    6333 WT1  3730 TIP3 OH2  OT    -0.834000       15.9994           0
+    6334 WT1  3730 TIP3 H1   HT     0.417000        1.0080           0
+    6335 WT1  3730 TIP3 H2   HT     0.417000        1.0080           0
+    6336 WT1  3731 TIP3 OH2  OT    -0.834000       15.9994           0
+    6337 WT1  3731 TIP3 H1   HT     0.417000        1.0080           0
+    6338 WT1  3731 TIP3 H2   HT     0.417000        1.0080           0
+    6339 WT1  3732 TIP3 OH2  OT    -0.834000       15.9994           0
+    6340 WT1  3732 TIP3 H1   HT     0.417000        1.0080           0
+    6341 WT1  3732 TIP3 H2   HT     0.417000        1.0080           0
+    6342 WT1  3733 TIP3 OH2  OT    -0.834000       15.9994           0
+    6343 WT1  3733 TIP3 H1   HT     0.417000        1.0080           0
+    6344 WT1  3733 TIP3 H2   HT     0.417000        1.0080           0
+    6345 WT1  3736 TIP3 OH2  OT    -0.834000       15.9994           0
+    6346 WT1  3736 TIP3 H1   HT     0.417000        1.0080           0
+    6347 WT1  3736 TIP3 H2   HT     0.417000        1.0080           0
+    6348 WT1  3737 TIP3 OH2  OT    -0.834000       15.9994           0
+    6349 WT1  3737 TIP3 H1   HT     0.417000        1.0080           0
+    6350 WT1  3737 TIP3 H2   HT     0.417000        1.0080           0
+    6351 WT1  3740 TIP3 OH2  OT    -0.834000       15.9994           0
+    6352 WT1  3740 TIP3 H1   HT     0.417000        1.0080           0
+    6353 WT1  3740 TIP3 H2   HT     0.417000        1.0080           0
+    6354 WT1  3746 TIP3 OH2  OT    -0.834000       15.9994           0
+    6355 WT1  3746 TIP3 H1   HT     0.417000        1.0080           0
+    6356 WT1  3746 TIP3 H2   HT     0.417000        1.0080           0
+    6357 WT1  3747 TIP3 OH2  OT    -0.834000       15.9994           0
+    6358 WT1  3747 TIP3 H1   HT     0.417000        1.0080           0
+    6359 WT1  3747 TIP3 H2   HT     0.417000        1.0080           0
+    6360 WT1  3748 TIP3 OH2  OT    -0.834000       15.9994           0
+    6361 WT1  3748 TIP3 H1   HT     0.417000        1.0080           0
+    6362 WT1  3748 TIP3 H2   HT     0.417000        1.0080           0
+    6363 WT1  3749 TIP3 OH2  OT    -0.834000       15.9994           0
+    6364 WT1  3749 TIP3 H1   HT     0.417000        1.0080           0
+    6365 WT1  3749 TIP3 H2   HT     0.417000        1.0080           0
+    6366 WT1  3750 TIP3 OH2  OT    -0.834000       15.9994           0
+    6367 WT1  3750 TIP3 H1   HT     0.417000        1.0080           0
+    6368 WT1  3750 TIP3 H2   HT     0.417000        1.0080           0
+    6369 WT1  3751 TIP3 OH2  OT    -0.834000       15.9994           0
+    6370 WT1  3751 TIP3 H1   HT     0.417000        1.0080           0
+    6371 WT1  3751 TIP3 H2   HT     0.417000        1.0080           0
+    6372 WT1  3752 TIP3 OH2  OT    -0.834000       15.9994           0
+    6373 WT1  3752 TIP3 H1   HT     0.417000        1.0080           0
+    6374 WT1  3752 TIP3 H2   HT     0.417000        1.0080           0
+    6375 WT1  3753 TIP3 OH2  OT    -0.834000       15.9994           0
+    6376 WT1  3753 TIP3 H1   HT     0.417000        1.0080           0
+    6377 WT1  3753 TIP3 H2   HT     0.417000        1.0080           0
+    6378 WT1  3757 TIP3 OH2  OT    -0.834000       15.9994           0
+    6379 WT1  3757 TIP3 H1   HT     0.417000        1.0080           0
+    6380 WT1  3757 TIP3 H2   HT     0.417000        1.0080           0
+    6381 WT1  3758 TIP3 OH2  OT    -0.834000       15.9994           0
+    6382 WT1  3758 TIP3 H1   HT     0.417000        1.0080           0
+    6383 WT1  3758 TIP3 H2   HT     0.417000        1.0080           0
+    6384 WT1  3762 TIP3 OH2  OT    -0.834000       15.9994           0
+    6385 WT1  3762 TIP3 H1   HT     0.417000        1.0080           0
+    6386 WT1  3762 TIP3 H2   HT     0.417000        1.0080           0
+    6387 WT1  3763 TIP3 OH2  OT    -0.834000       15.9994           0
+    6388 WT1  3763 TIP3 H1   HT     0.417000        1.0080           0
+    6389 WT1  3763 TIP3 H2   HT     0.417000        1.0080           0
+    6390 WT1  3764 TIP3 OH2  OT    -0.834000       15.9994           0
+    6391 WT1  3764 TIP3 H1   HT     0.417000        1.0080           0
+    6392 WT1  3764 TIP3 H2   HT     0.417000        1.0080           0
+    6393 WT1  3765 TIP3 OH2  OT    -0.834000       15.9994           0
+    6394 WT1  3765 TIP3 H1   HT     0.417000        1.0080           0
+    6395 WT1  3765 TIP3 H2   HT     0.417000        1.0080           0
+    6396 WT1  3766 TIP3 OH2  OT    -0.834000       15.9994           0
+    6397 WT1  3766 TIP3 H1   HT     0.417000        1.0080           0
+    6398 WT1  3766 TIP3 H2   HT     0.417000        1.0080           0
+    6399 WT1  3767 TIP3 OH2  OT    -0.834000       15.9994           0
+    6400 WT1  3767 TIP3 H1   HT     0.417000        1.0080           0
+    6401 WT1  3767 TIP3 H2   HT     0.417000        1.0080           0
+    6402 WT1  3768 TIP3 OH2  OT    -0.834000       15.9994           0
+    6403 WT1  3768 TIP3 H1   HT     0.417000        1.0080           0
+    6404 WT1  3768 TIP3 H2   HT     0.417000        1.0080           0
+    6405 WT1  3769 TIP3 OH2  OT    -0.834000       15.9994           0
+    6406 WT1  3769 TIP3 H1   HT     0.417000        1.0080           0
+    6407 WT1  3769 TIP3 H2   HT     0.417000        1.0080           0
+    6408 WT1  3770 TIP3 OH2  OT    -0.834000       15.9994           0
+    6409 WT1  3770 TIP3 H1   HT     0.417000        1.0080           0
+    6410 WT1  3770 TIP3 H2   HT     0.417000        1.0080           0
+    6411 WT1  3771 TIP3 OH2  OT    -0.834000       15.9994           0
+    6412 WT1  3771 TIP3 H1   HT     0.417000        1.0080           0
+    6413 WT1  3771 TIP3 H2   HT     0.417000        1.0080           0
+    6414 WT1  3772 TIP3 OH2  OT    -0.834000       15.9994           0
+    6415 WT1  3772 TIP3 H1   HT     0.417000        1.0080           0
+    6416 WT1  3772 TIP3 H2   HT     0.417000        1.0080           0
+    6417 WT1  3773 TIP3 OH2  OT    -0.834000       15.9994           0
+    6418 WT1  3773 TIP3 H1   HT     0.417000        1.0080           0
+    6419 WT1  3773 TIP3 H2   HT     0.417000        1.0080           0
+    6420 WT1  3776 TIP3 OH2  OT    -0.834000       15.9994           0
+    6421 WT1  3776 TIP3 H1   HT     0.417000        1.0080           0
+    6422 WT1  3776 TIP3 H2   HT     0.417000        1.0080           0
+    6423 WT1  3779 TIP3 OH2  OT    -0.834000       15.9994           0
+    6424 WT1  3779 TIP3 H1   HT     0.417000        1.0080           0
+    6425 WT1  3779 TIP3 H2   HT     0.417000        1.0080           0
+    6426 WT1  3783 TIP3 OH2  OT    -0.834000       15.9994           0
+    6427 WT1  3783 TIP3 H1   HT     0.417000        1.0080           0
+    6428 WT1  3783 TIP3 H2   HT     0.417000        1.0080           0
+    6429 WT1  3784 TIP3 OH2  OT    -0.834000       15.9994           0
+    6430 WT1  3784 TIP3 H1   HT     0.417000        1.0080           0
+    6431 WT1  3784 TIP3 H2   HT     0.417000        1.0080           0
+    6432 WT1  3785 TIP3 OH2  OT    -0.834000       15.9994           0
+    6433 WT1  3785 TIP3 H1   HT     0.417000        1.0080           0
+    6434 WT1  3785 TIP3 H2   HT     0.417000        1.0080           0
+    6435 WT1  3786 TIP3 OH2  OT    -0.834000       15.9994           0
+    6436 WT1  3786 TIP3 H1   HT     0.417000        1.0080           0
+    6437 WT1  3786 TIP3 H2   HT     0.417000        1.0080           0
+    6438 WT1  3788 TIP3 OH2  OT    -0.834000       15.9994           0
+    6439 WT1  3788 TIP3 H1   HT     0.417000        1.0080           0
+    6440 WT1  3788 TIP3 H2   HT     0.417000        1.0080           0
+    6441 WT1  3789 TIP3 OH2  OT    -0.834000       15.9994           0
+    6442 WT1  3789 TIP3 H1   HT     0.417000        1.0080           0
+    6443 WT1  3789 TIP3 H2   HT     0.417000        1.0080           0
+    6444 WT1  3791 TIP3 OH2  OT    -0.834000       15.9994           0
+    6445 WT1  3791 TIP3 H1   HT     0.417000        1.0080           0
+    6446 WT1  3791 TIP3 H2   HT     0.417000        1.0080           0
+    6447 WT1  3793 TIP3 OH2  OT    -0.834000       15.9994           0
+    6448 WT1  3793 TIP3 H1   HT     0.417000        1.0080           0
+    6449 WT1  3793 TIP3 H2   HT     0.417000        1.0080           0
+    6450 WT1  3794 TIP3 OH2  OT    -0.834000       15.9994           0
+    6451 WT1  3794 TIP3 H1   HT     0.417000        1.0080           0
+    6452 WT1  3794 TIP3 H2   HT     0.417000        1.0080           0
+    6453 WT1  3796 TIP3 OH2  OT    -0.834000       15.9994           0
+    6454 WT1  3796 TIP3 H1   HT     0.417000        1.0080           0
+    6455 WT1  3796 TIP3 H2   HT     0.417000        1.0080           0
+    6456 WT1  3798 TIP3 OH2  OT    -0.834000       15.9994           0
+    6457 WT1  3798 TIP3 H1   HT     0.417000        1.0080           0
+    6458 WT1  3798 TIP3 H2   HT     0.417000        1.0080           0
+    6459 WT1  3800 TIP3 OH2  OT    -0.834000       15.9994           0
+    6460 WT1  3800 TIP3 H1   HT     0.417000        1.0080           0
+    6461 WT1  3800 TIP3 H2   HT     0.417000        1.0080           0
+    6462 WT1  3801 TIP3 OH2  OT    -0.834000       15.9994           0
+    6463 WT1  3801 TIP3 H1   HT     0.417000        1.0080           0
+    6464 WT1  3801 TIP3 H2   HT     0.417000        1.0080           0
+    6465 WT1  3802 TIP3 OH2  OT    -0.834000       15.9994           0
+    6466 WT1  3802 TIP3 H1   HT     0.417000        1.0080           0
+    6467 WT1  3802 TIP3 H2   HT     0.417000        1.0080           0
+    6468 WT1  3804 TIP3 OH2  OT    -0.834000       15.9994           0
+    6469 WT1  3804 TIP3 H1   HT     0.417000        1.0080           0
+    6470 WT1  3804 TIP3 H2   HT     0.417000        1.0080           0
+    6471 WT1  3805 TIP3 OH2  OT    -0.834000       15.9994           0
+    6472 WT1  3805 TIP3 H1   HT     0.417000        1.0080           0
+    6473 WT1  3805 TIP3 H2   HT     0.417000        1.0080           0
+    6474 WT1  3806 TIP3 OH2  OT    -0.834000       15.9994           0
+    6475 WT1  3806 TIP3 H1   HT     0.417000        1.0080           0
+    6476 WT1  3806 TIP3 H2   HT     0.417000        1.0080           0
+    6477 WT1  3807 TIP3 OH2  OT    -0.834000       15.9994           0
+    6478 WT1  3807 TIP3 H1   HT     0.417000        1.0080           0
+    6479 WT1  3807 TIP3 H2   HT     0.417000        1.0080           0
+    6480 WT1  3808 TIP3 OH2  OT    -0.834000       15.9994           0
+    6481 WT1  3808 TIP3 H1   HT     0.417000        1.0080           0
+    6482 WT1  3808 TIP3 H2   HT     0.417000        1.0080           0
+    6483 WT1  3809 TIP3 OH2  OT    -0.834000       15.9994           0
+    6484 WT1  3809 TIP3 H1   HT     0.417000        1.0080           0
+    6485 WT1  3809 TIP3 H2   HT     0.417000        1.0080           0
+    6486 WT1  3810 TIP3 OH2  OT    -0.834000       15.9994           0
+    6487 WT1  3810 TIP3 H1   HT     0.417000        1.0080           0
+    6488 WT1  3810 TIP3 H2   HT     0.417000        1.0080           0
+    6489 WT1  3811 TIP3 OH2  OT    -0.834000       15.9994           0
+    6490 WT1  3811 TIP3 H1   HT     0.417000        1.0080           0
+    6491 WT1  3811 TIP3 H2   HT     0.417000        1.0080           0
+    6492 WT1  3812 TIP3 OH2  OT    -0.834000       15.9994           0
+    6493 WT1  3812 TIP3 H1   HT     0.417000        1.0080           0
+    6494 WT1  3812 TIP3 H2   HT     0.417000        1.0080           0
+    6495 WT1  3813 TIP3 OH2  OT    -0.834000       15.9994           0
+    6496 WT1  3813 TIP3 H1   HT     0.417000        1.0080           0
+    6497 WT1  3813 TIP3 H2   HT     0.417000        1.0080           0
+    6498 WT1  3814 TIP3 OH2  OT    -0.834000       15.9994           0
+    6499 WT1  3814 TIP3 H1   HT     0.417000        1.0080           0
+    6500 WT1  3814 TIP3 H2   HT     0.417000        1.0080           0
+    6501 WT1  3815 TIP3 OH2  OT    -0.834000       15.9994           0
+    6502 WT1  3815 TIP3 H1   HT     0.417000        1.0080           0
+    6503 WT1  3815 TIP3 H2   HT     0.417000        1.0080           0
+    6504 WT1  3817 TIP3 OH2  OT    -0.834000       15.9994           0
+    6505 WT1  3817 TIP3 H1   HT     0.417000        1.0080           0
+    6506 WT1  3817 TIP3 H2   HT     0.417000        1.0080           0
+    6507 WT1  3821 TIP3 OH2  OT    -0.834000       15.9994           0
+    6508 WT1  3821 TIP3 H1   HT     0.417000        1.0080           0
+    6509 WT1  3821 TIP3 H2   HT     0.417000        1.0080           0
+    6510 WT1  3823 TIP3 OH2  OT    -0.834000       15.9994           0
+    6511 WT1  3823 TIP3 H1   HT     0.417000        1.0080           0
+    6512 WT1  3823 TIP3 H2   HT     0.417000        1.0080           0
+    6513 WT1  3826 TIP3 OH2  OT    -0.834000       15.9994           0
+    6514 WT1  3826 TIP3 H1   HT     0.417000        1.0080           0
+    6515 WT1  3826 TIP3 H2   HT     0.417000        1.0080           0
+    6516 WT1  3827 TIP3 OH2  OT    -0.834000       15.9994           0
+    6517 WT1  3827 TIP3 H1   HT     0.417000        1.0080           0
+    6518 WT1  3827 TIP3 H2   HT     0.417000        1.0080           0
+    6519 WT1  3828 TIP3 OH2  OT    -0.834000       15.9994           0
+    6520 WT1  3828 TIP3 H1   HT     0.417000        1.0080           0
+    6521 WT1  3828 TIP3 H2   HT     0.417000        1.0080           0
+    6522 WT1  3829 TIP3 OH2  OT    -0.834000       15.9994           0
+    6523 WT1  3829 TIP3 H1   HT     0.417000        1.0080           0
+    6524 WT1  3829 TIP3 H2   HT     0.417000        1.0080           0
+    6525 WT1  3830 TIP3 OH2  OT    -0.834000       15.9994           0
+    6526 WT1  3830 TIP3 H1   HT     0.417000        1.0080           0
+    6527 WT1  3830 TIP3 H2   HT     0.417000        1.0080           0
+    6528 WT1  3831 TIP3 OH2  OT    -0.834000       15.9994           0
+    6529 WT1  3831 TIP3 H1   HT     0.417000        1.0080           0
+    6530 WT1  3831 TIP3 H2   HT     0.417000        1.0080           0
+    6531 WT1  3832 TIP3 OH2  OT    -0.834000       15.9994           0
+    6532 WT1  3832 TIP3 H1   HT     0.417000        1.0080           0
+    6533 WT1  3832 TIP3 H2   HT     0.417000        1.0080           0
+    6534 WT1  3833 TIP3 OH2  OT    -0.834000       15.9994           0
+    6535 WT1  3833 TIP3 H1   HT     0.417000        1.0080           0
+    6536 WT1  3833 TIP3 H2   HT     0.417000        1.0080           0
+    6537 WT1  3834 TIP3 OH2  OT    -0.834000       15.9994           0
+    6538 WT1  3834 TIP3 H1   HT     0.417000        1.0080           0
+    6539 WT1  3834 TIP3 H2   HT     0.417000        1.0080           0
+    6540 WT1  3835 TIP3 OH2  OT    -0.834000       15.9994           0
+    6541 WT1  3835 TIP3 H1   HT     0.417000        1.0080           0
+    6542 WT1  3835 TIP3 H2   HT     0.417000        1.0080           0
+    6543 WT1  3838 TIP3 OH2  OT    -0.834000       15.9994           0
+    6544 WT1  3838 TIP3 H1   HT     0.417000        1.0080           0
+    6545 WT1  3838 TIP3 H2   HT     0.417000        1.0080           0
+    6546 WT1  3845 TIP3 OH2  OT    -0.834000       15.9994           0
+    6547 WT1  3845 TIP3 H1   HT     0.417000        1.0080           0
+    6548 WT1  3845 TIP3 H2   HT     0.417000        1.0080           0
+    6549 WT1  3846 TIP3 OH2  OT    -0.834000       15.9994           0
+    6550 WT1  3846 TIP3 H1   HT     0.417000        1.0080           0
+    6551 WT1  3846 TIP3 H2   HT     0.417000        1.0080           0
+    6552 WT1  3847 TIP3 OH2  OT    -0.834000       15.9994           0
+    6553 WT1  3847 TIP3 H1   HT     0.417000        1.0080           0
+    6554 WT1  3847 TIP3 H2   HT     0.417000        1.0080           0
+    6555 WT1  3848 TIP3 OH2  OT    -0.834000       15.9994           0
+    6556 WT1  3848 TIP3 H1   HT     0.417000        1.0080           0
+    6557 WT1  3848 TIP3 H2   HT     0.417000        1.0080           0
+    6558 WT1  3849 TIP3 OH2  OT    -0.834000       15.9994           0
+    6559 WT1  3849 TIP3 H1   HT     0.417000        1.0080           0
+    6560 WT1  3849 TIP3 H2   HT     0.417000        1.0080           0
+    6561 WT1  3850 TIP3 OH2  OT    -0.834000       15.9994           0
+    6562 WT1  3850 TIP3 H1   HT     0.417000        1.0080           0
+    6563 WT1  3850 TIP3 H2   HT     0.417000        1.0080           0
+    6564 WT1  3853 TIP3 OH2  OT    -0.834000       15.9994           0
+    6565 WT1  3853 TIP3 H1   HT     0.417000        1.0080           0
+    6566 WT1  3853 TIP3 H2   HT     0.417000        1.0080           0
+    6567 WT1  3854 TIP3 OH2  OT    -0.834000       15.9994           0
+    6568 WT1  3854 TIP3 H1   HT     0.417000        1.0080           0
+    6569 WT1  3854 TIP3 H2   HT     0.417000        1.0080           0
+    6570 WT1  3855 TIP3 OH2  OT    -0.834000       15.9994           0
+    6571 WT1  3855 TIP3 H1   HT     0.417000        1.0080           0
+    6572 WT1  3855 TIP3 H2   HT     0.417000        1.0080           0
+    6573 WT1  3857 TIP3 OH2  OT    -0.834000       15.9994           0
+    6574 WT1  3857 TIP3 H1   HT     0.417000        1.0080           0
+    6575 WT1  3857 TIP3 H2   HT     0.417000        1.0080           0
+    6576 WT1  3859 TIP3 OH2  OT    -0.834000       15.9994           0
+    6577 WT1  3859 TIP3 H1   HT     0.417000        1.0080           0
+    6578 WT1  3859 TIP3 H2   HT     0.417000        1.0080           0
+    6579 WT1  3861 TIP3 OH2  OT    -0.834000       15.9994           0
+    6580 WT1  3861 TIP3 H1   HT     0.417000        1.0080           0
+    6581 WT1  3861 TIP3 H2   HT     0.417000        1.0080           0
+    6582 WT1  3863 TIP3 OH2  OT    -0.834000       15.9994           0
+    6583 WT1  3863 TIP3 H1   HT     0.417000        1.0080           0
+    6584 WT1  3863 TIP3 H2   HT     0.417000        1.0080           0
+    6585 WT1  3865 TIP3 OH2  OT    -0.834000       15.9994           0
+    6586 WT1  3865 TIP3 H1   HT     0.417000        1.0080           0
+    6587 WT1  3865 TIP3 H2   HT     0.417000        1.0080           0
+    6588 WT1  3867 TIP3 OH2  OT    -0.834000       15.9994           0
+    6589 WT1  3867 TIP3 H1   HT     0.417000        1.0080           0
+    6590 WT1  3867 TIP3 H2   HT     0.417000        1.0080           0
+    6591 WT1  3868 TIP3 OH2  OT    -0.834000       15.9994           0
+    6592 WT1  3868 TIP3 H1   HT     0.417000        1.0080           0
+    6593 WT1  3868 TIP3 H2   HT     0.417000        1.0080           0
+    6594 WT1  3869 TIP3 OH2  OT    -0.834000       15.9994           0
+    6595 WT1  3869 TIP3 H1   HT     0.417000        1.0080           0
+    6596 WT1  3869 TIP3 H2   HT     0.417000        1.0080           0
+    6597 WT1  3870 TIP3 OH2  OT    -0.834000       15.9994           0
+    6598 WT1  3870 TIP3 H1   HT     0.417000        1.0080           0
+    6599 WT1  3870 TIP3 H2   HT     0.417000        1.0080           0
+    6600 WT1  3871 TIP3 OH2  OT    -0.834000       15.9994           0
+    6601 WT1  3871 TIP3 H1   HT     0.417000        1.0080           0
+    6602 WT1  3871 TIP3 H2   HT     0.417000        1.0080           0
+    6603 WT1  3872 TIP3 OH2  OT    -0.834000       15.9994           0
+    6604 WT1  3872 TIP3 H1   HT     0.417000        1.0080           0
+    6605 WT1  3872 TIP3 H2   HT     0.417000        1.0080           0
+    6606 WT1  3873 TIP3 OH2  OT    -0.834000       15.9994           0
+    6607 WT1  3873 TIP3 H1   HT     0.417000        1.0080           0
+    6608 WT1  3873 TIP3 H2   HT     0.417000        1.0080           0
+    6609 WT1  3874 TIP3 OH2  OT    -0.834000       15.9994           0
+    6610 WT1  3874 TIP3 H1   HT     0.417000        1.0080           0
+    6611 WT1  3874 TIP3 H2   HT     0.417000        1.0080           0
+    6612 WT1  3875 TIP3 OH2  OT    -0.834000       15.9994           0
+    6613 WT1  3875 TIP3 H1   HT     0.417000        1.0080           0
+    6614 WT1  3875 TIP3 H2   HT     0.417000        1.0080           0
+    6615 WT1  3876 TIP3 OH2  OT    -0.834000       15.9994           0
+    6616 WT1  3876 TIP3 H1   HT     0.417000        1.0080           0
+    6617 WT1  3876 TIP3 H2   HT     0.417000        1.0080           0
+    6618 WT1  3878 TIP3 OH2  OT    -0.834000       15.9994           0
+    6619 WT1  3878 TIP3 H1   HT     0.417000        1.0080           0
+    6620 WT1  3878 TIP3 H2   HT     0.417000        1.0080           0
+    6621 WT1  3879 TIP3 OH2  OT    -0.834000       15.9994           0
+    6622 WT1  3879 TIP3 H1   HT     0.417000        1.0080           0
+    6623 WT1  3879 TIP3 H2   HT     0.417000        1.0080           0
+    6624 WT1  3880 TIP3 OH2  OT    -0.834000       15.9994           0
+    6625 WT1  3880 TIP3 H1   HT     0.417000        1.0080           0
+    6626 WT1  3880 TIP3 H2   HT     0.417000        1.0080           0
+    6627 WT1  3882 TIP3 OH2  OT    -0.834000       15.9994           0
+    6628 WT1  3882 TIP3 H1   HT     0.417000        1.0080           0
+    6629 WT1  3882 TIP3 H2   HT     0.417000        1.0080           0
+    6630 WT1  3886 TIP3 OH2  OT    -0.834000       15.9994           0
+    6631 WT1  3886 TIP3 H1   HT     0.417000        1.0080           0
+    6632 WT1  3886 TIP3 H2   HT     0.417000        1.0080           0
+    6633 WT1  3888 TIP3 OH2  OT    -0.834000       15.9994           0
+    6634 WT1  3888 TIP3 H1   HT     0.417000        1.0080           0
+    6635 WT1  3888 TIP3 H2   HT     0.417000        1.0080           0
+    6636 WT1  3889 TIP3 OH2  OT    -0.834000       15.9994           0
+    6637 WT1  3889 TIP3 H1   HT     0.417000        1.0080           0
+    6638 WT1  3889 TIP3 H2   HT     0.417000        1.0080           0
+    6639 WT1  3890 TIP3 OH2  OT    -0.834000       15.9994           0
+    6640 WT1  3890 TIP3 H1   HT     0.417000        1.0080           0
+    6641 WT1  3890 TIP3 H2   HT     0.417000        1.0080           0
+    6642 WT1  3891 TIP3 OH2  OT    -0.834000       15.9994           0
+    6643 WT1  3891 TIP3 H1   HT     0.417000        1.0080           0
+    6644 WT1  3891 TIP3 H2   HT     0.417000        1.0080           0
+    6645 WT1  3892 TIP3 OH2  OT    -0.834000       15.9994           0
+    6646 WT1  3892 TIP3 H1   HT     0.417000        1.0080           0
+    6647 WT1  3892 TIP3 H2   HT     0.417000        1.0080           0
+    6648 WT1  3893 TIP3 OH2  OT    -0.834000       15.9994           0
+    6649 WT1  3893 TIP3 H1   HT     0.417000        1.0080           0
+    6650 WT1  3893 TIP3 H2   HT     0.417000        1.0080           0
+    6651 WT1  3894 TIP3 OH2  OT    -0.834000       15.9994           0
+    6652 WT1  3894 TIP3 H1   HT     0.417000        1.0080           0
+    6653 WT1  3894 TIP3 H2   HT     0.417000        1.0080           0
+    6654 WT1  3895 TIP3 OH2  OT    -0.834000       15.9994           0
+    6655 WT1  3895 TIP3 H1   HT     0.417000        1.0080           0
+    6656 WT1  3895 TIP3 H2   HT     0.417000        1.0080           0
+    6657 WT1  3898 TIP3 OH2  OT    -0.834000       15.9994           0
+    6658 WT1  3898 TIP3 H1   HT     0.417000        1.0080           0
+    6659 WT1  3898 TIP3 H2   HT     0.417000        1.0080           0
+    6660 WT1  3899 TIP3 OH2  OT    -0.834000       15.9994           0
+    6661 WT1  3899 TIP3 H1   HT     0.417000        1.0080           0
+    6662 WT1  3899 TIP3 H2   HT     0.417000        1.0080           0
+    6663 WT1  3901 TIP3 OH2  OT    -0.834000       15.9994           0
+    6664 WT1  3901 TIP3 H1   HT     0.417000        1.0080           0
+    6665 WT1  3901 TIP3 H2   HT     0.417000        1.0080           0
+    6666 WT1  3903 TIP3 OH2  OT    -0.834000       15.9994           0
+    6667 WT1  3903 TIP3 H1   HT     0.417000        1.0080           0
+    6668 WT1  3903 TIP3 H2   HT     0.417000        1.0080           0
+    6669 WT1  3907 TIP3 OH2  OT    -0.834000       15.9994           0
+    6670 WT1  3907 TIP3 H1   HT     0.417000        1.0080           0
+    6671 WT1  3907 TIP3 H2   HT     0.417000        1.0080           0
+    6672 WT1  3911 TIP3 OH2  OT    -0.834000       15.9994           0
+    6673 WT1  3911 TIP3 H1   HT     0.417000        1.0080           0
+    6674 WT1  3911 TIP3 H2   HT     0.417000        1.0080           0
+    6675 WT1  3912 TIP3 OH2  OT    -0.834000       15.9994           0
+    6676 WT1  3912 TIP3 H1   HT     0.417000        1.0080           0
+    6677 WT1  3912 TIP3 H2   HT     0.417000        1.0080           0
+    6678 WT1  3913 TIP3 OH2  OT    -0.834000       15.9994           0
+    6679 WT1  3913 TIP3 H1   HT     0.417000        1.0080           0
+    6680 WT1  3913 TIP3 H2   HT     0.417000        1.0080           0
+    6681 WT1  3915 TIP3 OH2  OT    -0.834000       15.9994           0
+    6682 WT1  3915 TIP3 H1   HT     0.417000        1.0080           0
+    6683 WT1  3915 TIP3 H2   HT     0.417000        1.0080           0
+    6684 WT1  3916 TIP3 OH2  OT    -0.834000       15.9994           0
+    6685 WT1  3916 TIP3 H1   HT     0.417000        1.0080           0
+    6686 WT1  3916 TIP3 H2   HT     0.417000        1.0080           0
+    6687 WT1  3917 TIP3 OH2  OT    -0.834000       15.9994           0
+    6688 WT1  3917 TIP3 H1   HT     0.417000        1.0080           0
+    6689 WT1  3917 TIP3 H2   HT     0.417000        1.0080           0
+    6690 WT1  3919 TIP3 OH2  OT    -0.834000       15.9994           0
+    6691 WT1  3919 TIP3 H1   HT     0.417000        1.0080           0
+    6692 WT1  3919 TIP3 H2   HT     0.417000        1.0080           0
+    6693 WT1  3920 TIP3 OH2  OT    -0.834000       15.9994           0
+    6694 WT1  3920 TIP3 H1   HT     0.417000        1.0080           0
+    6695 WT1  3920 TIP3 H2   HT     0.417000        1.0080           0
+    6696 WT1  3922 TIP3 OH2  OT    -0.834000       15.9994           0
+    6697 WT1  3922 TIP3 H1   HT     0.417000        1.0080           0
+    6698 WT1  3922 TIP3 H2   HT     0.417000        1.0080           0
+    6699 WT1  3924 TIP3 OH2  OT    -0.834000       15.9994           0
+    6700 WT1  3924 TIP3 H1   HT     0.417000        1.0080           0
+    6701 WT1  3924 TIP3 H2   HT     0.417000        1.0080           0
+    6702 WT1  3925 TIP3 OH2  OT    -0.834000       15.9994           0
+    6703 WT1  3925 TIP3 H1   HT     0.417000        1.0080           0
+    6704 WT1  3925 TIP3 H2   HT     0.417000        1.0080           0
+    6705 WT1  3928 TIP3 OH2  OT    -0.834000       15.9994           0
+    6706 WT1  3928 TIP3 H1   HT     0.417000        1.0080           0
+    6707 WT1  3928 TIP3 H2   HT     0.417000        1.0080           0
+    6708 WT1  3929 TIP3 OH2  OT    -0.834000       15.9994           0
+    6709 WT1  3929 TIP3 H1   HT     0.417000        1.0080           0
+    6710 WT1  3929 TIP3 H2   HT     0.417000        1.0080           0
+    6711 WT1  3930 TIP3 OH2  OT    -0.834000       15.9994           0
+    6712 WT1  3930 TIP3 H1   HT     0.417000        1.0080           0
+    6713 WT1  3930 TIP3 H2   HT     0.417000        1.0080           0
+    6714 WT1  3931 TIP3 OH2  OT    -0.834000       15.9994           0
+    6715 WT1  3931 TIP3 H1   HT     0.417000        1.0080           0
+    6716 WT1  3931 TIP3 H2   HT     0.417000        1.0080           0
+    6717 WT1  3932 TIP3 OH2  OT    -0.834000       15.9994           0
+    6718 WT1  3932 TIP3 H1   HT     0.417000        1.0080           0
+    6719 WT1  3932 TIP3 H2   HT     0.417000        1.0080           0
+    6720 WT1  3933 TIP3 OH2  OT    -0.834000       15.9994           0
+    6721 WT1  3933 TIP3 H1   HT     0.417000        1.0080           0
+    6722 WT1  3933 TIP3 H2   HT     0.417000        1.0080           0
+    6723 WT1  3934 TIP3 OH2  OT    -0.834000       15.9994           0
+    6724 WT1  3934 TIP3 H1   HT     0.417000        1.0080           0
+    6725 WT1  3934 TIP3 H2   HT     0.417000        1.0080           0
+    6726 WT1  3935 TIP3 OH2  OT    -0.834000       15.9994           0
+    6727 WT1  3935 TIP3 H1   HT     0.417000        1.0080           0
+    6728 WT1  3935 TIP3 H2   HT     0.417000        1.0080           0
+    6729 WT1  3936 TIP3 OH2  OT    -0.834000       15.9994           0
+    6730 WT1  3936 TIP3 H1   HT     0.417000        1.0080           0
+    6731 WT1  3936 TIP3 H2   HT     0.417000        1.0080           0
+    6732 WT1  3937 TIP3 OH2  OT    -0.834000       15.9994           0
+    6733 WT1  3937 TIP3 H1   HT     0.417000        1.0080           0
+    6734 WT1  3937 TIP3 H2   HT     0.417000        1.0080           0
+    6735 WT1  3938 TIP3 OH2  OT    -0.834000       15.9994           0
+    6736 WT1  3938 TIP3 H1   HT     0.417000        1.0080           0
+    6737 WT1  3938 TIP3 H2   HT     0.417000        1.0080           0
+    6738 WT1  3939 TIP3 OH2  OT    -0.834000       15.9994           0
+    6739 WT1  3939 TIP3 H1   HT     0.417000        1.0080           0
+    6740 WT1  3939 TIP3 H2   HT     0.417000        1.0080           0
+    6741 WT1  3946 TIP3 OH2  OT    -0.834000       15.9994           0
+    6742 WT1  3946 TIP3 H1   HT     0.417000        1.0080           0
+    6743 WT1  3946 TIP3 H2   HT     0.417000        1.0080           0
+    6744 WT1  3949 TIP3 OH2  OT    -0.834000       15.9994           0
+    6745 WT1  3949 TIP3 H1   HT     0.417000        1.0080           0
+    6746 WT1  3949 TIP3 H2   HT     0.417000        1.0080           0
+    6747 WT1  3951 TIP3 OH2  OT    -0.834000       15.9994           0
+    6748 WT1  3951 TIP3 H1   HT     0.417000        1.0080           0
+    6749 WT1  3951 TIP3 H2   HT     0.417000        1.0080           0
+    6750 WT1  3954 TIP3 OH2  OT    -0.834000       15.9994           0
+    6751 WT1  3954 TIP3 H1   HT     0.417000        1.0080           0
+    6752 WT1  3954 TIP3 H2   HT     0.417000        1.0080           0
+    6753 WT1  3955 TIP3 OH2  OT    -0.834000       15.9994           0
+    6754 WT1  3955 TIP3 H1   HT     0.417000        1.0080           0
+    6755 WT1  3955 TIP3 H2   HT     0.417000        1.0080           0
+    6756 WT1  3957 TIP3 OH2  OT    -0.834000       15.9994           0
+    6757 WT1  3957 TIP3 H1   HT     0.417000        1.0080           0
+    6758 WT1  3957 TIP3 H2   HT     0.417000        1.0080           0
+    6759 WT1  3958 TIP3 OH2  OT    -0.834000       15.9994           0
+    6760 WT1  3958 TIP3 H1   HT     0.417000        1.0080           0
+    6761 WT1  3958 TIP3 H2   HT     0.417000        1.0080           0
+    6762 WT1  3959 TIP3 OH2  OT    -0.834000       15.9994           0
+    6763 WT1  3959 TIP3 H1   HT     0.417000        1.0080           0
+    6764 WT1  3959 TIP3 H2   HT     0.417000        1.0080           0
+    6765 WT1  3960 TIP3 OH2  OT    -0.834000       15.9994           0
+    6766 WT1  3960 TIP3 H1   HT     0.417000        1.0080           0
+    6767 WT1  3960 TIP3 H2   HT     0.417000        1.0080           0
+    6768 WT1  3961 TIP3 OH2  OT    -0.834000       15.9994           0
+    6769 WT1  3961 TIP3 H1   HT     0.417000        1.0080           0
+    6770 WT1  3961 TIP3 H2   HT     0.417000        1.0080           0
+    6771 WT1  3971 TIP3 OH2  OT    -0.834000       15.9994           0
+    6772 WT1  3971 TIP3 H1   HT     0.417000        1.0080           0
+    6773 WT1  3971 TIP3 H2   HT     0.417000        1.0080           0
+    6774 WT1  3972 TIP3 OH2  OT    -0.834000       15.9994           0
+    6775 WT1  3972 TIP3 H1   HT     0.417000        1.0080           0
+    6776 WT1  3972 TIP3 H2   HT     0.417000        1.0080           0
+    6777 WT1  3974 TIP3 OH2  OT    -0.834000       15.9994           0
+    6778 WT1  3974 TIP3 H1   HT     0.417000        1.0080           0
+    6779 WT1  3974 TIP3 H2   HT     0.417000        1.0080           0
+    6780 WT1  3975 TIP3 OH2  OT    -0.834000       15.9994           0
+    6781 WT1  3975 TIP3 H1   HT     0.417000        1.0080           0
+    6782 WT1  3975 TIP3 H2   HT     0.417000        1.0080           0
+    6783 WT1  3976 TIP3 OH2  OT    -0.834000       15.9994           0
+    6784 WT1  3976 TIP3 H1   HT     0.417000        1.0080           0
+    6785 WT1  3976 TIP3 H2   HT     0.417000        1.0080           0
+    6786 WT1  3977 TIP3 OH2  OT    -0.834000       15.9994           0
+    6787 WT1  3977 TIP3 H1   HT     0.417000        1.0080           0
+    6788 WT1  3977 TIP3 H2   HT     0.417000        1.0080           0
+    6789 WT1  3978 TIP3 OH2  OT    -0.834000       15.9994           0
+    6790 WT1  3978 TIP3 H1   HT     0.417000        1.0080           0
+    6791 WT1  3978 TIP3 H2   HT     0.417000        1.0080           0
+    6792 WT1  3979 TIP3 OH2  OT    -0.834000       15.9994           0
+    6793 WT1  3979 TIP3 H1   HT     0.417000        1.0080           0
+    6794 WT1  3979 TIP3 H2   HT     0.417000        1.0080           0
+    6795 WT1  3980 TIP3 OH2  OT    -0.834000       15.9994           0
+    6796 WT1  3980 TIP3 H1   HT     0.417000        1.0080           0
+    6797 WT1  3980 TIP3 H2   HT     0.417000        1.0080           0
+    6798 WT1  3981 TIP3 OH2  OT    -0.834000       15.9994           0
+    6799 WT1  3981 TIP3 H1   HT     0.417000        1.0080           0
+    6800 WT1  3981 TIP3 H2   HT     0.417000        1.0080           0
+    6801 WT1  3982 TIP3 OH2  OT    -0.834000       15.9994           0
+    6802 WT1  3982 TIP3 H1   HT     0.417000        1.0080           0
+    6803 WT1  3982 TIP3 H2   HT     0.417000        1.0080           0
+    6804 WT1  3983 TIP3 OH2  OT    -0.834000       15.9994           0
+    6805 WT1  3983 TIP3 H1   HT     0.417000        1.0080           0
+    6806 WT1  3983 TIP3 H2   HT     0.417000        1.0080           0
+    6807 WT1  3986 TIP3 OH2  OT    -0.834000       15.9994           0
+    6808 WT1  3986 TIP3 H1   HT     0.417000        1.0080           0
+    6809 WT1  3986 TIP3 H2   HT     0.417000        1.0080           0
+    6810 WT1  3991 TIP3 OH2  OT    -0.834000       15.9994           0
+    6811 WT1  3991 TIP3 H1   HT     0.417000        1.0080           0
+    6812 WT1  3991 TIP3 H2   HT     0.417000        1.0080           0
+    6813 WT1  3992 TIP3 OH2  OT    -0.834000       15.9994           0
+    6814 WT1  3992 TIP3 H1   HT     0.417000        1.0080           0
+    6815 WT1  3992 TIP3 H2   HT     0.417000        1.0080           0
+    6816 WT1  3993 TIP3 OH2  OT    -0.834000       15.9994           0
+    6817 WT1  3993 TIP3 H1   HT     0.417000        1.0080           0
+    6818 WT1  3993 TIP3 H2   HT     0.417000        1.0080           0
+    6819 WT1  3995 TIP3 OH2  OT    -0.834000       15.9994           0
+    6820 WT1  3995 TIP3 H1   HT     0.417000        1.0080           0
+    6821 WT1  3995 TIP3 H2   HT     0.417000        1.0080           0
+    6822 WT1  3996 TIP3 OH2  OT    -0.834000       15.9994           0
+    6823 WT1  3996 TIP3 H1   HT     0.417000        1.0080           0
+    6824 WT1  3996 TIP3 H2   HT     0.417000        1.0080           0
+    6825 WT1  3997 TIP3 OH2  OT    -0.834000       15.9994           0
+    6826 WT1  3997 TIP3 H1   HT     0.417000        1.0080           0
+    6827 WT1  3997 TIP3 H2   HT     0.417000        1.0080           0
+    6828 WT1  3998 TIP3 OH2  OT    -0.834000       15.9994           0
+    6829 WT1  3998 TIP3 H1   HT     0.417000        1.0080           0
+    6830 WT1  3998 TIP3 H2   HT     0.417000        1.0080           0
+    6831 WT1  3999 TIP3 OH2  OT    -0.834000       15.9994           0
+    6832 WT1  3999 TIP3 H1   HT     0.417000        1.0080           0
+    6833 WT1  3999 TIP3 H2   HT     0.417000        1.0080           0
+    6834 WT1  4000 TIP3 OH2  OT    -0.834000       15.9994           0
+    6835 WT1  4000 TIP3 H1   HT     0.417000        1.0080           0
+    6836 WT1  4000 TIP3 H2   HT     0.417000        1.0080           0
+    6837 WT1  4001 TIP3 OH2  OT    -0.834000       15.9994           0
+    6838 WT1  4001 TIP3 H1   HT     0.417000        1.0080           0
+    6839 WT1  4001 TIP3 H2   HT     0.417000        1.0080           0
+    6840 WT1  4002 TIP3 OH2  OT    -0.834000       15.9994           0
+    6841 WT1  4002 TIP3 H1   HT     0.417000        1.0080           0
+    6842 WT1  4002 TIP3 H2   HT     0.417000        1.0080           0
+    6843 WT1  4004 TIP3 OH2  OT    -0.834000       15.9994           0
+    6844 WT1  4004 TIP3 H1   HT     0.417000        1.0080           0
+    6845 WT1  4004 TIP3 H2   HT     0.417000        1.0080           0
+    6846 WT1  4005 TIP3 OH2  OT    -0.834000       15.9994           0
+    6847 WT1  4005 TIP3 H1   HT     0.417000        1.0080           0
+    6848 WT1  4005 TIP3 H2   HT     0.417000        1.0080           0
+    6849 WT1  4006 TIP3 OH2  OT    -0.834000       15.9994           0
+    6850 WT1  4006 TIP3 H1   HT     0.417000        1.0080           0
+    6851 WT1  4006 TIP3 H2   HT     0.417000        1.0080           0
+    6852 WT1  4008 TIP3 OH2  OT    -0.834000       15.9994           0
+    6853 WT1  4008 TIP3 H1   HT     0.417000        1.0080           0
+    6854 WT1  4008 TIP3 H2   HT     0.417000        1.0080           0
+    6855 WT1  4009 TIP3 OH2  OT    -0.834000       15.9994           0
+    6856 WT1  4009 TIP3 H1   HT     0.417000        1.0080           0
+    6857 WT1  4009 TIP3 H2   HT     0.417000        1.0080           0
+    6858 WT1  4010 TIP3 OH2  OT    -0.834000       15.9994           0
+    6859 WT1  4010 TIP3 H1   HT     0.417000        1.0080           0
+    6860 WT1  4010 TIP3 H2   HT     0.417000        1.0080           0
+    6861 WT1  4011 TIP3 OH2  OT    -0.834000       15.9994           0
+    6862 WT1  4011 TIP3 H1   HT     0.417000        1.0080           0
+    6863 WT1  4011 TIP3 H2   HT     0.417000        1.0080           0
+    6864 WT1  4012 TIP3 OH2  OT    -0.834000       15.9994           0
+    6865 WT1  4012 TIP3 H1   HT     0.417000        1.0080           0
+    6866 WT1  4012 TIP3 H2   HT     0.417000        1.0080           0
+    6867 WT1  4014 TIP3 OH2  OT    -0.834000       15.9994           0
+    6868 WT1  4014 TIP3 H1   HT     0.417000        1.0080           0
+    6869 WT1  4014 TIP3 H2   HT     0.417000        1.0080           0
+    6870 WT1  4015 TIP3 OH2  OT    -0.834000       15.9994           0
+    6871 WT1  4015 TIP3 H1   HT     0.417000        1.0080           0
+    6872 WT1  4015 TIP3 H2   HT     0.417000        1.0080           0
+    6873 WT1  4016 TIP3 OH2  OT    -0.834000       15.9994           0
+    6874 WT1  4016 TIP3 H1   HT     0.417000        1.0080           0
+    6875 WT1  4016 TIP3 H2   HT     0.417000        1.0080           0
+    6876 WT1  4017 TIP3 OH2  OT    -0.834000       15.9994           0
+    6877 WT1  4017 TIP3 H1   HT     0.417000        1.0080           0
+    6878 WT1  4017 TIP3 H2   HT     0.417000        1.0080           0
+    6879 WT1  4018 TIP3 OH2  OT    -0.834000       15.9994           0
+    6880 WT1  4018 TIP3 H1   HT     0.417000        1.0080           0
+    6881 WT1  4018 TIP3 H2   HT     0.417000        1.0080           0
+    6882 WT1  4019 TIP3 OH2  OT    -0.834000       15.9994           0
+    6883 WT1  4019 TIP3 H1   HT     0.417000        1.0080           0
+    6884 WT1  4019 TIP3 H2   HT     0.417000        1.0080           0
+    6885 WT1  4020 TIP3 OH2  OT    -0.834000       15.9994           0
+    6886 WT1  4020 TIP3 H1   HT     0.417000        1.0080           0
+    6887 WT1  4020 TIP3 H2   HT     0.417000        1.0080           0
+    6888 WT1  4021 TIP3 OH2  OT    -0.834000       15.9994           0
+    6889 WT1  4021 TIP3 H1   HT     0.417000        1.0080           0
+    6890 WT1  4021 TIP3 H2   HT     0.417000        1.0080           0
+    6891 WT1  4022 TIP3 OH2  OT    -0.834000       15.9994           0
+    6892 WT1  4022 TIP3 H1   HT     0.417000        1.0080           0
+    6893 WT1  4022 TIP3 H2   HT     0.417000        1.0080           0
+    6894 WT1  4029 TIP3 OH2  OT    -0.834000       15.9994           0
+    6895 WT1  4029 TIP3 H1   HT     0.417000        1.0080           0
+    6896 WT1  4029 TIP3 H2   HT     0.417000        1.0080           0
+    6897 WT1  4030 TIP3 OH2  OT    -0.834000       15.9994           0
+    6898 WT1  4030 TIP3 H1   HT     0.417000        1.0080           0
+    6899 WT1  4030 TIP3 H2   HT     0.417000        1.0080           0
+    6900 WT1  4033 TIP3 OH2  OT    -0.834000       15.9994           0
+    6901 WT1  4033 TIP3 H1   HT     0.417000        1.0080           0
+    6902 WT1  4033 TIP3 H2   HT     0.417000        1.0080           0
+    6903 WT1  4035 TIP3 OH2  OT    -0.834000       15.9994           0
+    6904 WT1  4035 TIP3 H1   HT     0.417000        1.0080           0
+    6905 WT1  4035 TIP3 H2   HT     0.417000        1.0080           0
+    6906 WT1  4036 TIP3 OH2  OT    -0.834000       15.9994           0
+    6907 WT1  4036 TIP3 H1   HT     0.417000        1.0080           0
+    6908 WT1  4036 TIP3 H2   HT     0.417000        1.0080           0
+    6909 WT1  4037 TIP3 OH2  OT    -0.834000       15.9994           0
+    6910 WT1  4037 TIP3 H1   HT     0.417000        1.0080           0
+    6911 WT1  4037 TIP3 H2   HT     0.417000        1.0080           0
+    6912 WT1  4038 TIP3 OH2  OT    -0.834000       15.9994           0
+    6913 WT1  4038 TIP3 H1   HT     0.417000        1.0080           0
+    6914 WT1  4038 TIP3 H2   HT     0.417000        1.0080           0
+    6915 WT1  4039 TIP3 OH2  OT    -0.834000       15.9994           0
+    6916 WT1  4039 TIP3 H1   HT     0.417000        1.0080           0
+    6917 WT1  4039 TIP3 H2   HT     0.417000        1.0080           0
+    6918 WT1  4041 TIP3 OH2  OT    -0.834000       15.9994           0
+    6919 WT1  4041 TIP3 H1   HT     0.417000        1.0080           0
+    6920 WT1  4041 TIP3 H2   HT     0.417000        1.0080           0
+    6921 WT1  4042 TIP3 OH2  OT    -0.834000       15.9994           0
+    6922 WT1  4042 TIP3 H1   HT     0.417000        1.0080           0
+    6923 WT1  4042 TIP3 H2   HT     0.417000        1.0080           0
+    6924 WT1  4044 TIP3 OH2  OT    -0.834000       15.9994           0
+    6925 WT1  4044 TIP3 H1   HT     0.417000        1.0080           0
+    6926 WT1  4044 TIP3 H2   HT     0.417000        1.0080           0
+    6927 WT1  4046 TIP3 OH2  OT    -0.834000       15.9994           0
+    6928 WT1  4046 TIP3 H1   HT     0.417000        1.0080           0
+    6929 WT1  4046 TIP3 H2   HT     0.417000        1.0080           0
+    6930 WT1  4047 TIP3 OH2  OT    -0.834000       15.9994           0
+    6931 WT1  4047 TIP3 H1   HT     0.417000        1.0080           0
+    6932 WT1  4047 TIP3 H2   HT     0.417000        1.0080           0
+    6933 WT1  4053 TIP3 OH2  OT    -0.834000       15.9994           0
+    6934 WT1  4053 TIP3 H1   HT     0.417000        1.0080           0
+    6935 WT1  4053 TIP3 H2   HT     0.417000        1.0080           0
+    6936 WT1  4054 TIP3 OH2  OT    -0.834000       15.9994           0
+    6937 WT1  4054 TIP3 H1   HT     0.417000        1.0080           0
+    6938 WT1  4054 TIP3 H2   HT     0.417000        1.0080           0
+    6939 WT1  4055 TIP3 OH2  OT    -0.834000       15.9994           0
+    6940 WT1  4055 TIP3 H1   HT     0.417000        1.0080           0
+    6941 WT1  4055 TIP3 H2   HT     0.417000        1.0080           0
+    6942 WT1  4056 TIP3 OH2  OT    -0.834000       15.9994           0
+    6943 WT1  4056 TIP3 H1   HT     0.417000        1.0080           0
+    6944 WT1  4056 TIP3 H2   HT     0.417000        1.0080           0
+    6945 WT1  4057 TIP3 OH2  OT    -0.834000       15.9994           0
+    6946 WT1  4057 TIP3 H1   HT     0.417000        1.0080           0
+    6947 WT1  4057 TIP3 H2   HT     0.417000        1.0080           0
+    6948 WT1  4059 TIP3 OH2  OT    -0.834000       15.9994           0
+    6949 WT1  4059 TIP3 H1   HT     0.417000        1.0080           0
+    6950 WT1  4059 TIP3 H2   HT     0.417000        1.0080           0
+    6951 WT1  4060 TIP3 OH2  OT    -0.834000       15.9994           0
+    6952 WT1  4060 TIP3 H1   HT     0.417000        1.0080           0
+    6953 WT1  4060 TIP3 H2   HT     0.417000        1.0080           0
+    6954 WT1  4062 TIP3 OH2  OT    -0.834000       15.9994           0
+    6955 WT1  4062 TIP3 H1   HT     0.417000        1.0080           0
+    6956 WT1  4062 TIP3 H2   HT     0.417000        1.0080           0
+    6957 WT1  4063 TIP3 OH2  OT    -0.834000       15.9994           0
+    6958 WT1  4063 TIP3 H1   HT     0.417000        1.0080           0
+    6959 WT1  4063 TIP3 H2   HT     0.417000        1.0080           0
+    6960 WT1  4064 TIP3 OH2  OT    -0.834000       15.9994           0
+    6961 WT1  4064 TIP3 H1   HT     0.417000        1.0080           0
+    6962 WT1  4064 TIP3 H2   HT     0.417000        1.0080           0
+    6963 WT1  4065 TIP3 OH2  OT    -0.834000       15.9994           0
+    6964 WT1  4065 TIP3 H1   HT     0.417000        1.0080           0
+    6965 WT1  4065 TIP3 H2   HT     0.417000        1.0080           0
+    6966 WT1  4066 TIP3 OH2  OT    -0.834000       15.9994           0
+    6967 WT1  4066 TIP3 H1   HT     0.417000        1.0080           0
+    6968 WT1  4066 TIP3 H2   HT     0.417000        1.0080           0
+    6969 WT1  4072 TIP3 OH2  OT    -0.834000       15.9994           0
+    6970 WT1  4072 TIP3 H1   HT     0.417000        1.0080           0
+    6971 WT1  4072 TIP3 H2   HT     0.417000        1.0080           0
+    6972 WT1  4074 TIP3 OH2  OT    -0.834000       15.9994           0
+    6973 WT1  4074 TIP3 H1   HT     0.417000        1.0080           0
+    6974 WT1  4074 TIP3 H2   HT     0.417000        1.0080           0
+    6975 WT1  4076 TIP3 OH2  OT    -0.834000       15.9994           0
+    6976 WT1  4076 TIP3 H1   HT     0.417000        1.0080           0
+    6977 WT1  4076 TIP3 H2   HT     0.417000        1.0080           0
+    6978 WT1  4077 TIP3 OH2  OT    -0.834000       15.9994           0
+    6979 WT1  4077 TIP3 H1   HT     0.417000        1.0080           0
+    6980 WT1  4077 TIP3 H2   HT     0.417000        1.0080           0
+    6981 WT1  4080 TIP3 OH2  OT    -0.834000       15.9994           0
+    6982 WT1  4080 TIP3 H1   HT     0.417000        1.0080           0
+    6983 WT1  4080 TIP3 H2   HT     0.417000        1.0080           0
+    6984 WT1  4082 TIP3 OH2  OT    -0.834000       15.9994           0
+    6985 WT1  4082 TIP3 H1   HT     0.417000        1.0080           0
+    6986 WT1  4082 TIP3 H2   HT     0.417000        1.0080           0
+    6987 WT1  4084 TIP3 OH2  OT    -0.834000       15.9994           0
+    6988 WT1  4084 TIP3 H1   HT     0.417000        1.0080           0
+    6989 WT1  4084 TIP3 H2   HT     0.417000        1.0080           0
+    6990 WT1  4085 TIP3 OH2  OT    -0.834000       15.9994           0
+    6991 WT1  4085 TIP3 H1   HT     0.417000        1.0080           0
+    6992 WT1  4085 TIP3 H2   HT     0.417000        1.0080           0
+    6993 WT1  4086 TIP3 OH2  OT    -0.834000       15.9994           0
+    6994 WT1  4086 TIP3 H1   HT     0.417000        1.0080           0
+    6995 WT1  4086 TIP3 H2   HT     0.417000        1.0080           0
+    6996 WT1  4088 TIP3 OH2  OT    -0.834000       15.9994           0
+    6997 WT1  4088 TIP3 H1   HT     0.417000        1.0080           0
+    6998 WT1  4088 TIP3 H2   HT     0.417000        1.0080           0
+    6999 WT1  4089 TIP3 OH2  OT    -0.834000       15.9994           0
+    7000 WT1  4089 TIP3 H1   HT     0.417000        1.0080           0
+    7001 WT1  4089 TIP3 H2   HT     0.417000        1.0080           0
+    7002 WT1  4091 TIP3 OH2  OT    -0.834000       15.9994           0
+    7003 WT1  4091 TIP3 H1   HT     0.417000        1.0080           0
+    7004 WT1  4091 TIP3 H2   HT     0.417000        1.0080           0
+    7005 WT1  4093 TIP3 OH2  OT    -0.834000       15.9994           0
+    7006 WT1  4093 TIP3 H1   HT     0.417000        1.0080           0
+    7007 WT1  4093 TIP3 H2   HT     0.417000        1.0080           0
+    7008 WT1  4096 TIP3 OH2  OT    -0.834000       15.9994           0
+    7009 WT1  4096 TIP3 H1   HT     0.417000        1.0080           0
+    7010 WT1  4096 TIP3 H2   HT     0.417000        1.0080           0
+    7011 WT1  4097 TIP3 OH2  OT    -0.834000       15.9994           0
+    7012 WT1  4097 TIP3 H1   HT     0.417000        1.0080           0
+    7013 WT1  4097 TIP3 H2   HT     0.417000        1.0080           0
+    7014 WT1  4098 TIP3 OH2  OT    -0.834000       15.9994           0
+    7015 WT1  4098 TIP3 H1   HT     0.417000        1.0080           0
+    7016 WT1  4098 TIP3 H2   HT     0.417000        1.0080           0
+    7017 WT1  4099 TIP3 OH2  OT    -0.834000       15.9994           0
+    7018 WT1  4099 TIP3 H1   HT     0.417000        1.0080           0
+    7019 WT1  4099 TIP3 H2   HT     0.417000        1.0080           0
+    7020 WT1  4100 TIP3 OH2  OT    -0.834000       15.9994           0
+    7021 WT1  4100 TIP3 H1   HT     0.417000        1.0080           0
+    7022 WT1  4100 TIP3 H2   HT     0.417000        1.0080           0
+    7023 WT1  4101 TIP3 OH2  OT    -0.834000       15.9994           0
+    7024 WT1  4101 TIP3 H1   HT     0.417000        1.0080           0
+    7025 WT1  4101 TIP3 H2   HT     0.417000        1.0080           0
+    7026 WT1  4103 TIP3 OH2  OT    -0.834000       15.9994           0
+    7027 WT1  4103 TIP3 H1   HT     0.417000        1.0080           0
+    7028 WT1  4103 TIP3 H2   HT     0.417000        1.0080           0
+    7029 WT1  4104 TIP3 OH2  OT    -0.834000       15.9994           0
+    7030 WT1  4104 TIP3 H1   HT     0.417000        1.0080           0
+    7031 WT1  4104 TIP3 H2   HT     0.417000        1.0080           0
+    7032 WT1  4105 TIP3 OH2  OT    -0.834000       15.9994           0
+    7033 WT1  4105 TIP3 H1   HT     0.417000        1.0080           0
+    7034 WT1  4105 TIP3 H2   HT     0.417000        1.0080           0
+    7035 WT1  4106 TIP3 OH2  OT    -0.834000       15.9994           0
+    7036 WT1  4106 TIP3 H1   HT     0.417000        1.0080           0
+    7037 WT1  4106 TIP3 H2   HT     0.417000        1.0080           0
+    7038 WT1  4107 TIP3 OH2  OT    -0.834000       15.9994           0
+    7039 WT1  4107 TIP3 H1   HT     0.417000        1.0080           0
+    7040 WT1  4107 TIP3 H2   HT     0.417000        1.0080           0
+    7041 WT1  4109 TIP3 OH2  OT    -0.834000       15.9994           0
+    7042 WT1  4109 TIP3 H1   HT     0.417000        1.0080           0
+    7043 WT1  4109 TIP3 H2   HT     0.417000        1.0080           0
+    7044 WT1  4110 TIP3 OH2  OT    -0.834000       15.9994           0
+    7045 WT1  4110 TIP3 H1   HT     0.417000        1.0080           0
+    7046 WT1  4110 TIP3 H2   HT     0.417000        1.0080           0
+    7047 WT1  4111 TIP3 OH2  OT    -0.834000       15.9994           0
+    7048 WT1  4111 TIP3 H1   HT     0.417000        1.0080           0
+    7049 WT1  4111 TIP3 H2   HT     0.417000        1.0080           0
+    7050 WT1  4116 TIP3 OH2  OT    -0.834000       15.9994           0
+    7051 WT1  4116 TIP3 H1   HT     0.417000        1.0080           0
+    7052 WT1  4116 TIP3 H2   HT     0.417000        1.0080           0
+    7053 WT1  4119 TIP3 OH2  OT    -0.834000       15.9994           0
+    7054 WT1  4119 TIP3 H1   HT     0.417000        1.0080           0
+    7055 WT1  4119 TIP3 H2   HT     0.417000        1.0080           0
+    7056 WT1  4120 TIP3 OH2  OT    -0.834000       15.9994           0
+    7057 WT1  4120 TIP3 H1   HT     0.417000        1.0080           0
+    7058 WT1  4120 TIP3 H2   HT     0.417000        1.0080           0
+    7059 WT1  4121 TIP3 OH2  OT    -0.834000       15.9994           0
+    7060 WT1  4121 TIP3 H1   HT     0.417000        1.0080           0
+    7061 WT1  4121 TIP3 H2   HT     0.417000        1.0080           0
+    7062 WT1  4122 TIP3 OH2  OT    -0.834000       15.9994           0
+    7063 WT1  4122 TIP3 H1   HT     0.417000        1.0080           0
+    7064 WT1  4122 TIP3 H2   HT     0.417000        1.0080           0
+    7065 WT1  4123 TIP3 OH2  OT    -0.834000       15.9994           0
+    7066 WT1  4123 TIP3 H1   HT     0.417000        1.0080           0
+    7067 WT1  4123 TIP3 H2   HT     0.417000        1.0080           0
+    7068 WT1  4124 TIP3 OH2  OT    -0.834000       15.9994           0
+    7069 WT1  4124 TIP3 H1   HT     0.417000        1.0080           0
+    7070 WT1  4124 TIP3 H2   HT     0.417000        1.0080           0
+    7071 WT1  4126 TIP3 OH2  OT    -0.834000       15.9994           0
+    7072 WT1  4126 TIP3 H1   HT     0.417000        1.0080           0
+    7073 WT1  4126 TIP3 H2   HT     0.417000        1.0080           0
+    7074 WT1  4127 TIP3 OH2  OT    -0.834000       15.9994           0
+    7075 WT1  4127 TIP3 H1   HT     0.417000        1.0080           0
+    7076 WT1  4127 TIP3 H2   HT     0.417000        1.0080           0
+    7077 WT1  4129 TIP3 OH2  OT    -0.834000       15.9994           0
+    7078 WT1  4129 TIP3 H1   HT     0.417000        1.0080           0
+    7079 WT1  4129 TIP3 H2   HT     0.417000        1.0080           0
+    7080 WT1  4131 TIP3 OH2  OT    -0.834000       15.9994           0
+    7081 WT1  4131 TIP3 H1   HT     0.417000        1.0080           0
+    7082 WT1  4131 TIP3 H2   HT     0.417000        1.0080           0
+    7083 WT1  4138 TIP3 OH2  OT    -0.834000       15.9994           0
+    7084 WT1  4138 TIP3 H1   HT     0.417000        1.0080           0
+    7085 WT1  4138 TIP3 H2   HT     0.417000        1.0080           0
+    7086 WT1  4139 TIP3 OH2  OT    -0.834000       15.9994           0
+    7087 WT1  4139 TIP3 H1   HT     0.417000        1.0080           0
+    7088 WT1  4139 TIP3 H2   HT     0.417000        1.0080           0
+    7089 WT1  4141 TIP3 OH2  OT    -0.834000       15.9994           0
+    7090 WT1  4141 TIP3 H1   HT     0.417000        1.0080           0
+    7091 WT1  4141 TIP3 H2   HT     0.417000        1.0080           0
+    7092 WT1  4142 TIP3 OH2  OT    -0.834000       15.9994           0
+    7093 WT1  4142 TIP3 H1   HT     0.417000        1.0080           0
+    7094 WT1  4142 TIP3 H2   HT     0.417000        1.0080           0
+    7095 WT1  4143 TIP3 OH2  OT    -0.834000       15.9994           0
+    7096 WT1  4143 TIP3 H1   HT     0.417000        1.0080           0
+    7097 WT1  4143 TIP3 H2   HT     0.417000        1.0080           0
+    7098 WT1  4144 TIP3 OH2  OT    -0.834000       15.9994           0
+    7099 WT1  4144 TIP3 H1   HT     0.417000        1.0080           0
+    7100 WT1  4144 TIP3 H2   HT     0.417000        1.0080           0
+    7101 WT1  4145 TIP3 OH2  OT    -0.834000       15.9994           0
+    7102 WT1  4145 TIP3 H1   HT     0.417000        1.0080           0
+    7103 WT1  4145 TIP3 H2   HT     0.417000        1.0080           0
+    7104 WT1  4146 TIP3 OH2  OT    -0.834000       15.9994           0
+    7105 WT1  4146 TIP3 H1   HT     0.417000        1.0080           0
+    7106 WT1  4146 TIP3 H2   HT     0.417000        1.0080           0
+    7107 WT1  4148 TIP3 OH2  OT    -0.834000       15.9994           0
+    7108 WT1  4148 TIP3 H1   HT     0.417000        1.0080           0
+    7109 WT1  4148 TIP3 H2   HT     0.417000        1.0080           0
+    7110 WT1  4150 TIP3 OH2  OT    -0.834000       15.9994           0
+    7111 WT1  4150 TIP3 H1   HT     0.417000        1.0080           0
+    7112 WT1  4150 TIP3 H2   HT     0.417000        1.0080           0
+    7113 WT1  4151 TIP3 OH2  OT    -0.834000       15.9994           0
+    7114 WT1  4151 TIP3 H1   HT     0.417000        1.0080           0
+    7115 WT1  4151 TIP3 H2   HT     0.417000        1.0080           0
+    7116 WT1  4152 TIP3 OH2  OT    -0.834000       15.9994           0
+    7117 WT1  4152 TIP3 H1   HT     0.417000        1.0080           0
+    7118 WT1  4152 TIP3 H2   HT     0.417000        1.0080           0
+    7119 WT1  4157 TIP3 OH2  OT    -0.834000       15.9994           0
+    7120 WT1  4157 TIP3 H1   HT     0.417000        1.0080           0
+    7121 WT1  4157 TIP3 H2   HT     0.417000        1.0080           0
+    7122 WT1  4158 TIP3 OH2  OT    -0.834000       15.9994           0
+    7123 WT1  4158 TIP3 H1   HT     0.417000        1.0080           0
+    7124 WT1  4158 TIP3 H2   HT     0.417000        1.0080           0
+    7125 WT1  4159 TIP3 OH2  OT    -0.834000       15.9994           0
+    7126 WT1  4159 TIP3 H1   HT     0.417000        1.0080           0
+    7127 WT1  4159 TIP3 H2   HT     0.417000        1.0080           0
+    7128 WT1  4161 TIP3 OH2  OT    -0.834000       15.9994           0
+    7129 WT1  4161 TIP3 H1   HT     0.417000        1.0080           0
+    7130 WT1  4161 TIP3 H2   HT     0.417000        1.0080           0
+    7131 WT1  4164 TIP3 OH2  OT    -0.834000       15.9994           0
+    7132 WT1  4164 TIP3 H1   HT     0.417000        1.0080           0
+    7133 WT1  4164 TIP3 H2   HT     0.417000        1.0080           0
+    7134 WT1  4165 TIP3 OH2  OT    -0.834000       15.9994           0
+    7135 WT1  4165 TIP3 H1   HT     0.417000        1.0080           0
+    7136 WT1  4165 TIP3 H2   HT     0.417000        1.0080           0
+    7137 WT1  4166 TIP3 OH2  OT    -0.834000       15.9994           0
+    7138 WT1  4166 TIP3 H1   HT     0.417000        1.0080           0
+    7139 WT1  4166 TIP3 H2   HT     0.417000        1.0080           0
+    7140 WT1  4168 TIP3 OH2  OT    -0.834000       15.9994           0
+    7141 WT1  4168 TIP3 H1   HT     0.417000        1.0080           0
+    7142 WT1  4168 TIP3 H2   HT     0.417000        1.0080           0
+    7143 WT1  4170 TIP3 OH2  OT    -0.834000       15.9994           0
+    7144 WT1  4170 TIP3 H1   HT     0.417000        1.0080           0
+    7145 WT1  4170 TIP3 H2   HT     0.417000        1.0080           0
+    7146 WT1  4171 TIP3 OH2  OT    -0.834000       15.9994           0
+    7147 WT1  4171 TIP3 H1   HT     0.417000        1.0080           0
+    7148 WT1  4171 TIP3 H2   HT     0.417000        1.0080           0
+    7149 WT1  4179 TIP3 OH2  OT    -0.834000       15.9994           0
+    7150 WT1  4179 TIP3 H1   HT     0.417000        1.0080           0
+    7151 WT1  4179 TIP3 H2   HT     0.417000        1.0080           0
+    7152 WT1  4181 TIP3 OH2  OT    -0.834000       15.9994           0
+    7153 WT1  4181 TIP3 H1   HT     0.417000        1.0080           0
+    7154 WT1  4181 TIP3 H2   HT     0.417000        1.0080           0
+    7155 WT1  4182 TIP3 OH2  OT    -0.834000       15.9994           0
+    7156 WT1  4182 TIP3 H1   HT     0.417000        1.0080           0
+    7157 WT1  4182 TIP3 H2   HT     0.417000        1.0080           0
+    7158 WT1  4183 TIP3 OH2  OT    -0.834000       15.9994           0
+    7159 WT1  4183 TIP3 H1   HT     0.417000        1.0080           0
+    7160 WT1  4183 TIP3 H2   HT     0.417000        1.0080           0
+    7161 WT1  4184 TIP3 OH2  OT    -0.834000       15.9994           0
+    7162 WT1  4184 TIP3 H1   HT     0.417000        1.0080           0
+    7163 WT1  4184 TIP3 H2   HT     0.417000        1.0080           0
+    7164 WT1  4185 TIP3 OH2  OT    -0.834000       15.9994           0
+    7165 WT1  4185 TIP3 H1   HT     0.417000        1.0080           0
+    7166 WT1  4185 TIP3 H2   HT     0.417000        1.0080           0
+    7167 WT1  4188 TIP3 OH2  OT    -0.834000       15.9994           0
+    7168 WT1  4188 TIP3 H1   HT     0.417000        1.0080           0
+    7169 WT1  4188 TIP3 H2   HT     0.417000        1.0080           0
+    7170 WT1  4190 TIP3 OH2  OT    -0.834000       15.9994           0
+    7171 WT1  4190 TIP3 H1   HT     0.417000        1.0080           0
+    7172 WT1  4190 TIP3 H2   HT     0.417000        1.0080           0
+    7173 WT1  4191 TIP3 OH2  OT    -0.834000       15.9994           0
+    7174 WT1  4191 TIP3 H1   HT     0.417000        1.0080           0
+    7175 WT1  4191 TIP3 H2   HT     0.417000        1.0080           0
+    7176 WT1  4194 TIP3 OH2  OT    -0.834000       15.9994           0
+    7177 WT1  4194 TIP3 H1   HT     0.417000        1.0080           0
+    7178 WT1  4194 TIP3 H2   HT     0.417000        1.0080           0
+    7179 WT1  4198 TIP3 OH2  OT    -0.834000       15.9994           0
+    7180 WT1  4198 TIP3 H1   HT     0.417000        1.0080           0
+    7181 WT1  4198 TIP3 H2   HT     0.417000        1.0080           0
+    7182 WT1  4200 TIP3 OH2  OT    -0.834000       15.9994           0
+    7183 WT1  4200 TIP3 H1   HT     0.417000        1.0080           0
+    7184 WT1  4200 TIP3 H2   HT     0.417000        1.0080           0
+    7185 WT1  4201 TIP3 OH2  OT    -0.834000       15.9994           0
+    7186 WT1  4201 TIP3 H1   HT     0.417000        1.0080           0
+    7187 WT1  4201 TIP3 H2   HT     0.417000        1.0080           0
+    7188 WT1  4202 TIP3 OH2  OT    -0.834000       15.9994           0
+    7189 WT1  4202 TIP3 H1   HT     0.417000        1.0080           0
+    7190 WT1  4202 TIP3 H2   HT     0.417000        1.0080           0
+    7191 WT1  4206 TIP3 OH2  OT    -0.834000       15.9994           0
+    7192 WT1  4206 TIP3 H1   HT     0.417000        1.0080           0
+    7193 WT1  4206 TIP3 H2   HT     0.417000        1.0080           0
+    7194 WT1  4207 TIP3 OH2  OT    -0.834000       15.9994           0
+    7195 WT1  4207 TIP3 H1   HT     0.417000        1.0080           0
+    7196 WT1  4207 TIP3 H2   HT     0.417000        1.0080           0
+    7197 WT1  4208 TIP3 OH2  OT    -0.834000       15.9994           0
+    7198 WT1  4208 TIP3 H1   HT     0.417000        1.0080           0
+    7199 WT1  4208 TIP3 H2   HT     0.417000        1.0080           0
+    7200 WT1  4209 TIP3 OH2  OT    -0.834000       15.9994           0
+    7201 WT1  4209 TIP3 H1   HT     0.417000        1.0080           0
+    7202 WT1  4209 TIP3 H2   HT     0.417000        1.0080           0
+    7203 WT1  4210 TIP3 OH2  OT    -0.834000       15.9994           0
+    7204 WT1  4210 TIP3 H1   HT     0.417000        1.0080           0
+    7205 WT1  4210 TIP3 H2   HT     0.417000        1.0080           0
+    7206 WT1  4211 TIP3 OH2  OT    -0.834000       15.9994           0
+    7207 WT1  4211 TIP3 H1   HT     0.417000        1.0080           0
+    7208 WT1  4211 TIP3 H2   HT     0.417000        1.0080           0
+    7209 WT1  4212 TIP3 OH2  OT    -0.834000       15.9994           0
+    7210 WT1  4212 TIP3 H1   HT     0.417000        1.0080           0
+    7211 WT1  4212 TIP3 H2   HT     0.417000        1.0080           0
+    7212 WT1  4213 TIP3 OH2  OT    -0.834000       15.9994           0
+    7213 WT1  4213 TIP3 H1   HT     0.417000        1.0080           0
+    7214 WT1  4213 TIP3 H2   HT     0.417000        1.0080           0
+    7215 WT1  4214 TIP3 OH2  OT    -0.834000       15.9994           0
+    7216 WT1  4214 TIP3 H1   HT     0.417000        1.0080           0
+    7217 WT1  4214 TIP3 H2   HT     0.417000        1.0080           0
+    7218 WT1  4215 TIP3 OH2  OT    -0.834000       15.9994           0
+    7219 WT1  4215 TIP3 H1   HT     0.417000        1.0080           0
+    7220 WT1  4215 TIP3 H2   HT     0.417000        1.0080           0
+    7221 WT1  4216 TIP3 OH2  OT    -0.834000       15.9994           0
+    7222 WT1  4216 TIP3 H1   HT     0.417000        1.0080           0
+    7223 WT1  4216 TIP3 H2   HT     0.417000        1.0080           0
+    7224 WT1  4218 TIP3 OH2  OT    -0.834000       15.9994           0
+    7225 WT1  4218 TIP3 H1   HT     0.417000        1.0080           0
+    7226 WT1  4218 TIP3 H2   HT     0.417000        1.0080           0
+    7227 WT1  4219 TIP3 OH2  OT    -0.834000       15.9994           0
+    7228 WT1  4219 TIP3 H1   HT     0.417000        1.0080           0
+    7229 WT1  4219 TIP3 H2   HT     0.417000        1.0080           0
+    7230 WT1  4224 TIP3 OH2  OT    -0.834000       15.9994           0
+    7231 WT1  4224 TIP3 H1   HT     0.417000        1.0080           0
+    7232 WT1  4224 TIP3 H2   HT     0.417000        1.0080           0
+    7233 WT1  4225 TIP3 OH2  OT    -0.834000       15.9994           0
+    7234 WT1  4225 TIP3 H1   HT     0.417000        1.0080           0
+    7235 WT1  4225 TIP3 H2   HT     0.417000        1.0080           0
+    7236 WT1  4226 TIP3 OH2  OT    -0.834000       15.9994           0
+    7237 WT1  4226 TIP3 H1   HT     0.417000        1.0080           0
+    7238 WT1  4226 TIP3 H2   HT     0.417000        1.0080           0
+    7239 WT1  4227 TIP3 OH2  OT    -0.834000       15.9994           0
+    7240 WT1  4227 TIP3 H1   HT     0.417000        1.0080           0
+    7241 WT1  4227 TIP3 H2   HT     0.417000        1.0080           0
+    7242 WT1  4228 TIP3 OH2  OT    -0.834000       15.9994           0
+    7243 WT1  4228 TIP3 H1   HT     0.417000        1.0080           0
+    7244 WT1  4228 TIP3 H2   HT     0.417000        1.0080           0
+    7245 WT1  4229 TIP3 OH2  OT    -0.834000       15.9994           0
+    7246 WT1  4229 TIP3 H1   HT     0.417000        1.0080           0
+    7247 WT1  4229 TIP3 H2   HT     0.417000        1.0080           0
+    7248 WT1  4231 TIP3 OH2  OT    -0.834000       15.9994           0
+    7249 WT1  4231 TIP3 H1   HT     0.417000        1.0080           0
+    7250 WT1  4231 TIP3 H2   HT     0.417000        1.0080           0
+    7251 WT1  4232 TIP3 OH2  OT    -0.834000       15.9994           0
+    7252 WT1  4232 TIP3 H1   HT     0.417000        1.0080           0
+    7253 WT1  4232 TIP3 H2   HT     0.417000        1.0080           0
+    7254 WT1  4233 TIP3 OH2  OT    -0.834000       15.9994           0
+    7255 WT1  4233 TIP3 H1   HT     0.417000        1.0080           0
+    7256 WT1  4233 TIP3 H2   HT     0.417000        1.0080           0
+    7257 WT1  4234 TIP3 OH2  OT    -0.834000       15.9994           0
+    7258 WT1  4234 TIP3 H1   HT     0.417000        1.0080           0
+    7259 WT1  4234 TIP3 H2   HT     0.417000        1.0080           0
+    7260 WT1  4236 TIP3 OH2  OT    -0.834000       15.9994           0
+    7261 WT1  4236 TIP3 H1   HT     0.417000        1.0080           0
+    7262 WT1  4236 TIP3 H2   HT     0.417000        1.0080           0
+    7263 WT1  4245 TIP3 OH2  OT    -0.834000       15.9994           0
+    7264 WT1  4245 TIP3 H1   HT     0.417000        1.0080           0
+    7265 WT1  4245 TIP3 H2   HT     0.417000        1.0080           0
+    7266 WT1  4246 TIP3 OH2  OT    -0.834000       15.9994           0
+    7267 WT1  4246 TIP3 H1   HT     0.417000        1.0080           0
+    7268 WT1  4246 TIP3 H2   HT     0.417000        1.0080           0
+    7269 WT1  4247 TIP3 OH2  OT    -0.834000       15.9994           0
+    7270 WT1  4247 TIP3 H1   HT     0.417000        1.0080           0
+    7271 WT1  4247 TIP3 H2   HT     0.417000        1.0080           0
+    7272 WT1  4248 TIP3 OH2  OT    -0.834000       15.9994           0
+    7273 WT1  4248 TIP3 H1   HT     0.417000        1.0080           0
+    7274 WT1  4248 TIP3 H2   HT     0.417000        1.0080           0
+    7275 WT1  4249 TIP3 OH2  OT    -0.834000       15.9994           0
+    7276 WT1  4249 TIP3 H1   HT     0.417000        1.0080           0
+    7277 WT1  4249 TIP3 H2   HT     0.417000        1.0080           0
+    7278 WT1  4250 TIP3 OH2  OT    -0.834000       15.9994           0
+    7279 WT1  4250 TIP3 H1   HT     0.417000        1.0080           0
+    7280 WT1  4250 TIP3 H2   HT     0.417000        1.0080           0
+    7281 WT1  4251 TIP3 OH2  OT    -0.834000       15.9994           0
+    7282 WT1  4251 TIP3 H1   HT     0.417000        1.0080           0
+    7283 WT1  4251 TIP3 H2   HT     0.417000        1.0080           0
+    7284 WT1  4252 TIP3 OH2  OT    -0.834000       15.9994           0
+    7285 WT1  4252 TIP3 H1   HT     0.417000        1.0080           0
+    7286 WT1  4252 TIP3 H2   HT     0.417000        1.0080           0
+    7287 WT1  4254 TIP3 OH2  OT    -0.834000       15.9994           0
+    7288 WT1  4254 TIP3 H1   HT     0.417000        1.0080           0
+    7289 WT1  4254 TIP3 H2   HT     0.417000        1.0080           0
+    7290 WT1  4255 TIP3 OH2  OT    -0.834000       15.9994           0
+    7291 WT1  4255 TIP3 H1   HT     0.417000        1.0080           0
+    7292 WT1  4255 TIP3 H2   HT     0.417000        1.0080           0
+    7293 WT1  4260 TIP3 OH2  OT    -0.834000       15.9994           0
+    7294 WT1  4260 TIP3 H1   HT     0.417000        1.0080           0
+    7295 WT1  4260 TIP3 H2   HT     0.417000        1.0080           0
+    7296 WT1  4262 TIP3 OH2  OT    -0.834000       15.9994           0
+    7297 WT1  4262 TIP3 H1   HT     0.417000        1.0080           0
+    7298 WT1  4262 TIP3 H2   HT     0.417000        1.0080           0
+    7299 WT1  4264 TIP3 OH2  OT    -0.834000       15.9994           0
+    7300 WT1  4264 TIP3 H1   HT     0.417000        1.0080           0
+    7301 WT1  4264 TIP3 H2   HT     0.417000        1.0080           0
+    7302 WT1  4266 TIP3 OH2  OT    -0.834000       15.9994           0
+    7303 WT1  4266 TIP3 H1   HT     0.417000        1.0080           0
+    7304 WT1  4266 TIP3 H2   HT     0.417000        1.0080           0
+    7305 WT1  4267 TIP3 OH2  OT    -0.834000       15.9994           0
+    7306 WT1  4267 TIP3 H1   HT     0.417000        1.0080           0
+    7307 WT1  4267 TIP3 H2   HT     0.417000        1.0080           0
+    7308 WT1  4268 TIP3 OH2  OT    -0.834000       15.9994           0
+    7309 WT1  4268 TIP3 H1   HT     0.417000        1.0080           0
+    7310 WT1  4268 TIP3 H2   HT     0.417000        1.0080           0
+    7311 WT1  4269 TIP3 OH2  OT    -0.834000       15.9994           0
+    7312 WT1  4269 TIP3 H1   HT     0.417000        1.0080           0
+    7313 WT1  4269 TIP3 H2   HT     0.417000        1.0080           0
+    7314 WT1  4270 TIP3 OH2  OT    -0.834000       15.9994           0
+    7315 WT1  4270 TIP3 H1   HT     0.417000        1.0080           0
+    7316 WT1  4270 TIP3 H2   HT     0.417000        1.0080           0
+    7317 WT1  4271 TIP3 OH2  OT    -0.834000       15.9994           0
+    7318 WT1  4271 TIP3 H1   HT     0.417000        1.0080           0
+    7319 WT1  4271 TIP3 H2   HT     0.417000        1.0080           0
+    7320 WT1  4272 TIP3 OH2  OT    -0.834000       15.9994           0
+    7321 WT1  4272 TIP3 H1   HT     0.417000        1.0080           0
+    7322 WT1  4272 TIP3 H2   HT     0.417000        1.0080           0
+    7323 WT1  4274 TIP3 OH2  OT    -0.834000       15.9994           0
+    7324 WT1  4274 TIP3 H1   HT     0.417000        1.0080           0
+    7325 WT1  4274 TIP3 H2   HT     0.417000        1.0080           0
+    7326 WT1  4275 TIP3 OH2  OT    -0.834000       15.9994           0
+    7327 WT1  4275 TIP3 H1   HT     0.417000        1.0080           0
+    7328 WT1  4275 TIP3 H2   HT     0.417000        1.0080           0
+    7329 WT1  4277 TIP3 OH2  OT    -0.834000       15.9994           0
+    7330 WT1  4277 TIP3 H1   HT     0.417000        1.0080           0
+    7331 WT1  4277 TIP3 H2   HT     0.417000        1.0080           0
+    7332 WT1  4278 TIP3 OH2  OT    -0.834000       15.9994           0
+    7333 WT1  4278 TIP3 H1   HT     0.417000        1.0080           0
+    7334 WT1  4278 TIP3 H2   HT     0.417000        1.0080           0
+    7335 WT1  4282 TIP3 OH2  OT    -0.834000       15.9994           0
+    7336 WT1  4282 TIP3 H1   HT     0.417000        1.0080           0
+    7337 WT1  4282 TIP3 H2   HT     0.417000        1.0080           0
+    7338 WT1  4287 TIP3 OH2  OT    -0.834000       15.9994           0
+    7339 WT1  4287 TIP3 H1   HT     0.417000        1.0080           0
+    7340 WT1  4287 TIP3 H2   HT     0.417000        1.0080           0
+    7341 WT1  4288 TIP3 OH2  OT    -0.834000       15.9994           0
+    7342 WT1  4288 TIP3 H1   HT     0.417000        1.0080           0
+    7343 WT1  4288 TIP3 H2   HT     0.417000        1.0080           0
+    7344 WT1  4289 TIP3 OH2  OT    -0.834000       15.9994           0
+    7345 WT1  4289 TIP3 H1   HT     0.417000        1.0080           0
+    7346 WT1  4289 TIP3 H2   HT     0.417000        1.0080           0
+    7347 WT1  4290 TIP3 OH2  OT    -0.834000       15.9994           0
+    7348 WT1  4290 TIP3 H1   HT     0.417000        1.0080           0
+    7349 WT1  4290 TIP3 H2   HT     0.417000        1.0080           0
+    7350 WT1  4291 TIP3 OH2  OT    -0.834000       15.9994           0
+    7351 WT1  4291 TIP3 H1   HT     0.417000        1.0080           0
+    7352 WT1  4291 TIP3 H2   HT     0.417000        1.0080           0
+    7353 WT1  4292 TIP3 OH2  OT    -0.834000       15.9994           0
+    7354 WT1  4292 TIP3 H1   HT     0.417000        1.0080           0
+    7355 WT1  4292 TIP3 H2   HT     0.417000        1.0080           0
+    7356 WT1  4293 TIP3 OH2  OT    -0.834000       15.9994           0
+    7357 WT1  4293 TIP3 H1   HT     0.417000        1.0080           0
+    7358 WT1  4293 TIP3 H2   HT     0.417000        1.0080           0
+    7359 WT1  4294 TIP3 OH2  OT    -0.834000       15.9994           0
+    7360 WT1  4294 TIP3 H1   HT     0.417000        1.0080           0
+    7361 WT1  4294 TIP3 H2   HT     0.417000        1.0080           0
+    7362 WT1  4295 TIP3 OH2  OT    -0.834000       15.9994           0
+    7363 WT1  4295 TIP3 H1   HT     0.417000        1.0080           0
+    7364 WT1  4295 TIP3 H2   HT     0.417000        1.0080           0
+    7365 WT1  4296 TIP3 OH2  OT    -0.834000       15.9994           0
+    7366 WT1  4296 TIP3 H1   HT     0.417000        1.0080           0
+    7367 WT1  4296 TIP3 H2   HT     0.417000        1.0080           0
+    7368 WT1  4297 TIP3 OH2  OT    -0.834000       15.9994           0
+    7369 WT1  4297 TIP3 H1   HT     0.417000        1.0080           0
+    7370 WT1  4297 TIP3 H2   HT     0.417000        1.0080           0
+    7371 WT1  4298 TIP3 OH2  OT    -0.834000       15.9994           0
+    7372 WT1  4298 TIP3 H1   HT     0.417000        1.0080           0
+    7373 WT1  4298 TIP3 H2   HT     0.417000        1.0080           0
+    7374 WT1  4304 TIP3 OH2  OT    -0.834000       15.9994           0
+    7375 WT1  4304 TIP3 H1   HT     0.417000        1.0080           0
+    7376 WT1  4304 TIP3 H2   HT     0.417000        1.0080           0
+    7377 WT1  4306 TIP3 OH2  OT    -0.834000       15.9994           0
+    7378 WT1  4306 TIP3 H1   HT     0.417000        1.0080           0
+    7379 WT1  4306 TIP3 H2   HT     0.417000        1.0080           0
+    7380 WT1  4307 TIP3 OH2  OT    -0.834000       15.9994           0
+    7381 WT1  4307 TIP3 H1   HT     0.417000        1.0080           0
+    7382 WT1  4307 TIP3 H2   HT     0.417000        1.0080           0
+    7383 WT1  4308 TIP3 OH2  OT    -0.834000       15.9994           0
+    7384 WT1  4308 TIP3 H1   HT     0.417000        1.0080           0
+    7385 WT1  4308 TIP3 H2   HT     0.417000        1.0080           0
+    7386 WT1  4309 TIP3 OH2  OT    -0.834000       15.9994           0
+    7387 WT1  4309 TIP3 H1   HT     0.417000        1.0080           0
+    7388 WT1  4309 TIP3 H2   HT     0.417000        1.0080           0
+    7389 WT1  4310 TIP3 OH2  OT    -0.834000       15.9994           0
+    7390 WT1  4310 TIP3 H1   HT     0.417000        1.0080           0
+    7391 WT1  4310 TIP3 H2   HT     0.417000        1.0080           0
+    7392 WT1  4311 TIP3 OH2  OT    -0.834000       15.9994           0
+    7393 WT1  4311 TIP3 H1   HT     0.417000        1.0080           0
+    7394 WT1  4311 TIP3 H2   HT     0.417000        1.0080           0
+    7395 WT1  4312 TIP3 OH2  OT    -0.834000       15.9994           0
+    7396 WT1  4312 TIP3 H1   HT     0.417000        1.0080           0
+    7397 WT1  4312 TIP3 H2   HT     0.417000        1.0080           0
+    7398 WT1  4314 TIP3 OH2  OT    -0.834000       15.9994           0
+    7399 WT1  4314 TIP3 H1   HT     0.417000        1.0080           0
+    7400 WT1  4314 TIP3 H2   HT     0.417000        1.0080           0
+    7401 WT1  4315 TIP3 OH2  OT    -0.834000       15.9994           0
+    7402 WT1  4315 TIP3 H1   HT     0.417000        1.0080           0
+    7403 WT1  4315 TIP3 H2   HT     0.417000        1.0080           0
+    7404 WT1  4316 TIP3 OH2  OT    -0.834000       15.9994           0
+    7405 WT1  4316 TIP3 H1   HT     0.417000        1.0080           0
+    7406 WT1  4316 TIP3 H2   HT     0.417000        1.0080           0
+    7407 WT1  4317 TIP3 OH2  OT    -0.834000       15.9994           0
+    7408 WT1  4317 TIP3 H1   HT     0.417000        1.0080           0
+    7409 WT1  4317 TIP3 H2   HT     0.417000        1.0080           0
+    7410 WT1  4318 TIP3 OH2  OT    -0.834000       15.9994           0
+    7411 WT1  4318 TIP3 H1   HT     0.417000        1.0080           0
+    7412 WT1  4318 TIP3 H2   HT     0.417000        1.0080           0
+    7413 WT1  4320 TIP3 OH2  OT    -0.834000       15.9994           0
+    7414 WT1  4320 TIP3 H1   HT     0.417000        1.0080           0
+    7415 WT1  4320 TIP3 H2   HT     0.417000        1.0080           0
+    7416 WT1  4321 TIP3 OH2  OT    -0.834000       15.9994           0
+    7417 WT1  4321 TIP3 H1   HT     0.417000        1.0080           0
+    7418 WT1  4321 TIP3 H2   HT     0.417000        1.0080           0
+    7419 WT1  4322 TIP3 OH2  OT    -0.834000       15.9994           0
+    7420 WT1  4322 TIP3 H1   HT     0.417000        1.0080           0
+    7421 WT1  4322 TIP3 H2   HT     0.417000        1.0080           0
+    7422 WT1  4324 TIP3 OH2  OT    -0.834000       15.9994           0
+    7423 WT1  4324 TIP3 H1   HT     0.417000        1.0080           0
+    7424 WT1  4324 TIP3 H2   HT     0.417000        1.0080           0
+    7425 WT1  4328 TIP3 OH2  OT    -0.834000       15.9994           0
+    7426 WT1  4328 TIP3 H1   HT     0.417000        1.0080           0
+    7427 WT1  4328 TIP3 H2   HT     0.417000        1.0080           0
+    7428 WT1  4329 TIP3 OH2  OT    -0.834000       15.9994           0
+    7429 WT1  4329 TIP3 H1   HT     0.417000        1.0080           0
+    7430 WT1  4329 TIP3 H2   HT     0.417000        1.0080           0
+    7431 WT1  4330 TIP3 OH2  OT    -0.834000       15.9994           0
+    7432 WT1  4330 TIP3 H1   HT     0.417000        1.0080           0
+    7433 WT1  4330 TIP3 H2   HT     0.417000        1.0080           0
+    7434 WT1  4331 TIP3 OH2  OT    -0.834000       15.9994           0
+    7435 WT1  4331 TIP3 H1   HT     0.417000        1.0080           0
+    7436 WT1  4331 TIP3 H2   HT     0.417000        1.0080           0
+    7437 WT1  4332 TIP3 OH2  OT    -0.834000       15.9994           0
+    7438 WT1  4332 TIP3 H1   HT     0.417000        1.0080           0
+    7439 WT1  4332 TIP3 H2   HT     0.417000        1.0080           0
+    7440 WT1  4333 TIP3 OH2  OT    -0.834000       15.9994           0
+    7441 WT1  4333 TIP3 H1   HT     0.417000        1.0080           0
+    7442 WT1  4333 TIP3 H2   HT     0.417000        1.0080           0
+    7443 WT1  4334 TIP3 OH2  OT    -0.834000       15.9994           0
+    7444 WT1  4334 TIP3 H1   HT     0.417000        1.0080           0
+    7445 WT1  4334 TIP3 H2   HT     0.417000        1.0080           0
+    7446 WT1  4335 TIP3 OH2  OT    -0.834000       15.9994           0
+    7447 WT1  4335 TIP3 H1   HT     0.417000        1.0080           0
+    7448 WT1  4335 TIP3 H2   HT     0.417000        1.0080           0
+    7449 WT1  4336 TIP3 OH2  OT    -0.834000       15.9994           0
+    7450 WT1  4336 TIP3 H1   HT     0.417000        1.0080           0
+    7451 WT1  4336 TIP3 H2   HT     0.417000        1.0080           0
+    7452 WT1  4337 TIP3 OH2  OT    -0.834000       15.9994           0
+    7453 WT1  4337 TIP3 H1   HT     0.417000        1.0080           0
+    7454 WT1  4337 TIP3 H2   HT     0.417000        1.0080           0
+    7455 WT1  4338 TIP3 OH2  OT    -0.834000       15.9994           0
+    7456 WT1  4338 TIP3 H1   HT     0.417000        1.0080           0
+    7457 WT1  4338 TIP3 H2   HT     0.417000        1.0080           0
+    7458 WT1  4339 TIP3 OH2  OT    -0.834000       15.9994           0
+    7459 WT1  4339 TIP3 H1   HT     0.417000        1.0080           0
+    7460 WT1  4339 TIP3 H2   HT     0.417000        1.0080           0
+    7461 WT1  4349 TIP3 OH2  OT    -0.834000       15.9994           0
+    7462 WT1  4349 TIP3 H1   HT     0.417000        1.0080           0
+    7463 WT1  4349 TIP3 H2   HT     0.417000        1.0080           0
+    7464 WT1  4350 TIP3 OH2  OT    -0.834000       15.9994           0
+    7465 WT1  4350 TIP3 H1   HT     0.417000        1.0080           0
+    7466 WT1  4350 TIP3 H2   HT     0.417000        1.0080           0
+    7467 WT1  4351 TIP3 OH2  OT    -0.834000       15.9994           0
+    7468 WT1  4351 TIP3 H1   HT     0.417000        1.0080           0
+    7469 WT1  4351 TIP3 H2   HT     0.417000        1.0080           0
+    7470 WT1  4352 TIP3 OH2  OT    -0.834000       15.9994           0
+    7471 WT1  4352 TIP3 H1   HT     0.417000        1.0080           0
+    7472 WT1  4352 TIP3 H2   HT     0.417000        1.0080           0
+    7473 WT1  4353 TIP3 OH2  OT    -0.834000       15.9994           0
+    7474 WT1  4353 TIP3 H1   HT     0.417000        1.0080           0
+    7475 WT1  4353 TIP3 H2   HT     0.417000        1.0080           0
+    7476 WT1  4354 TIP3 OH2  OT    -0.834000       15.9994           0
+    7477 WT1  4354 TIP3 H1   HT     0.417000        1.0080           0
+    7478 WT1  4354 TIP3 H2   HT     0.417000        1.0080           0
+    7479 WT1  4355 TIP3 OH2  OT    -0.834000       15.9994           0
+    7480 WT1  4355 TIP3 H1   HT     0.417000        1.0080           0
+    7481 WT1  4355 TIP3 H2   HT     0.417000        1.0080           0
+    7482 WT1  4356 TIP3 OH2  OT    -0.834000       15.9994           0
+    7483 WT1  4356 TIP3 H1   HT     0.417000        1.0080           0
+    7484 WT1  4356 TIP3 H2   HT     0.417000        1.0080           0
+    7485 WT1  4357 TIP3 OH2  OT    -0.834000       15.9994           0
+    7486 WT1  4357 TIP3 H1   HT     0.417000        1.0080           0
+    7487 WT1  4357 TIP3 H2   HT     0.417000        1.0080           0
+    7488 WT1  4358 TIP3 OH2  OT    -0.834000       15.9994           0
+    7489 WT1  4358 TIP3 H1   HT     0.417000        1.0080           0
+    7490 WT1  4358 TIP3 H2   HT     0.417000        1.0080           0
+    7491 WT1  4359 TIP3 OH2  OT    -0.834000       15.9994           0
+    7492 WT1  4359 TIP3 H1   HT     0.417000        1.0080           0
+    7493 WT1  4359 TIP3 H2   HT     0.417000        1.0080           0
+    7494 WT1  4360 TIP3 OH2  OT    -0.834000       15.9994           0
+    7495 WT1  4360 TIP3 H1   HT     0.417000        1.0080           0
+    7496 WT1  4360 TIP3 H2   HT     0.417000        1.0080           0
+    7497 WT1  4361 TIP3 OH2  OT    -0.834000       15.9994           0
+    7498 WT1  4361 TIP3 H1   HT     0.417000        1.0080           0
+    7499 WT1  4361 TIP3 H2   HT     0.417000        1.0080           0
+    7500 WT1  4362 TIP3 OH2  OT    -0.834000       15.9994           0
+    7501 WT1  4362 TIP3 H1   HT     0.417000        1.0080           0
+    7502 WT1  4362 TIP3 H2   HT     0.417000        1.0080           0
+    7503 WT1  4363 TIP3 OH2  OT    -0.834000       15.9994           0
+    7504 WT1  4363 TIP3 H1   HT     0.417000        1.0080           0
+    7505 WT1  4363 TIP3 H2   HT     0.417000        1.0080           0
+    7506 WT1  4371 TIP3 OH2  OT    -0.834000       15.9994           0
+    7507 WT1  4371 TIP3 H1   HT     0.417000        1.0080           0
+    7508 WT1  4371 TIP3 H2   HT     0.417000        1.0080           0
+    7509 WT1  4373 TIP3 OH2  OT    -0.834000       15.9994           0
+    7510 WT1  4373 TIP3 H1   HT     0.417000        1.0080           0
+    7511 WT1  4373 TIP3 H2   HT     0.417000        1.0080           0
+    7512 WT1  4375 TIP3 OH2  OT    -0.834000       15.9994           0
+    7513 WT1  4375 TIP3 H1   HT     0.417000        1.0080           0
+    7514 WT1  4375 TIP3 H2   HT     0.417000        1.0080           0
+    7515 WT1  4377 TIP3 OH2  OT    -0.834000       15.9994           0
+    7516 WT1  4377 TIP3 H1   HT     0.417000        1.0080           0
+    7517 WT1  4377 TIP3 H2   HT     0.417000        1.0080           0
+    7518 WT1  4378 TIP3 OH2  OT    -0.834000       15.9994           0
+    7519 WT1  4378 TIP3 H1   HT     0.417000        1.0080           0
+    7520 WT1  4378 TIP3 H2   HT     0.417000        1.0080           0
+    7521 WT1  4379 TIP3 OH2  OT    -0.834000       15.9994           0
+    7522 WT1  4379 TIP3 H1   HT     0.417000        1.0080           0
+    7523 WT1  4379 TIP3 H2   HT     0.417000        1.0080           0
+    7524 WT1  4380 TIP3 OH2  OT    -0.834000       15.9994           0
+    7525 WT1  4380 TIP3 H1   HT     0.417000        1.0080           0
+    7526 WT1  4380 TIP3 H2   HT     0.417000        1.0080           0
+    7527 WT1  4382 TIP3 OH2  OT    -0.834000       15.9994           0
+    7528 WT1  4382 TIP3 H1   HT     0.417000        1.0080           0
+    7529 WT1  4382 TIP3 H2   HT     0.417000        1.0080           0
+    7530 WT1  4383 TIP3 OH2  OT    -0.834000       15.9994           0
+    7531 WT1  4383 TIP3 H1   HT     0.417000        1.0080           0
+    7532 WT1  4383 TIP3 H2   HT     0.417000        1.0080           0
+    7533 WT1  4387 TIP3 OH2  OT    -0.834000       15.9994           0
+    7534 WT1  4387 TIP3 H1   HT     0.417000        1.0080           0
+    7535 WT1  4387 TIP3 H2   HT     0.417000        1.0080           0
+    7536 WT1  4391 TIP3 OH2  OT    -0.834000       15.9994           0
+    7537 WT1  4391 TIP3 H1   HT     0.417000        1.0080           0
+    7538 WT1  4391 TIP3 H2   HT     0.417000        1.0080           0
+    7539 WT1  4392 TIP3 OH2  OT    -0.834000       15.9994           0
+    7540 WT1  4392 TIP3 H1   HT     0.417000        1.0080           0
+    7541 WT1  4392 TIP3 H2   HT     0.417000        1.0080           0
+    7542 WT1  4393 TIP3 OH2  OT    -0.834000       15.9994           0
+    7543 WT1  4393 TIP3 H1   HT     0.417000        1.0080           0
+    7544 WT1  4393 TIP3 H2   HT     0.417000        1.0080           0
+    7545 WT1  4394 TIP3 OH2  OT    -0.834000       15.9994           0
+    7546 WT1  4394 TIP3 H1   HT     0.417000        1.0080           0
+    7547 WT1  4394 TIP3 H2   HT     0.417000        1.0080           0
+    7548 WT1  4395 TIP3 OH2  OT    -0.834000       15.9994           0
+    7549 WT1  4395 TIP3 H1   HT     0.417000        1.0080           0
+    7550 WT1  4395 TIP3 H2   HT     0.417000        1.0080           0
+    7551 WT1  4396 TIP3 OH2  OT    -0.834000       15.9994           0
+    7552 WT1  4396 TIP3 H1   HT     0.417000        1.0080           0
+    7553 WT1  4396 TIP3 H2   HT     0.417000        1.0080           0
+    7554 WT1  4397 TIP3 OH2  OT    -0.834000       15.9994           0
+    7555 WT1  4397 TIP3 H1   HT     0.417000        1.0080           0
+    7556 WT1  4397 TIP3 H2   HT     0.417000        1.0080           0
+    7557 WT1  4398 TIP3 OH2  OT    -0.834000       15.9994           0
+    7558 WT1  4398 TIP3 H1   HT     0.417000        1.0080           0
+    7559 WT1  4398 TIP3 H2   HT     0.417000        1.0080           0
+    7560 WT1  4400 TIP3 OH2  OT    -0.834000       15.9994           0
+    7561 WT1  4400 TIP3 H1   HT     0.417000        1.0080           0
+    7562 WT1  4400 TIP3 H2   HT     0.417000        1.0080           0
+    7563 WT1  4401 TIP3 OH2  OT    -0.834000       15.9994           0
+    7564 WT1  4401 TIP3 H1   HT     0.417000        1.0080           0
+    7565 WT1  4401 TIP3 H2   HT     0.417000        1.0080           0
+    7566 WT1  4402 TIP3 OH2  OT    -0.834000       15.9994           0
+    7567 WT1  4402 TIP3 H1   HT     0.417000        1.0080           0
+    7568 WT1  4402 TIP3 H2   HT     0.417000        1.0080           0
+    7569 WT1  4404 TIP3 OH2  OT    -0.834000       15.9994           0
+    7570 WT1  4404 TIP3 H1   HT     0.417000        1.0080           0
+    7571 WT1  4404 TIP3 H2   HT     0.417000        1.0080           0
+    7572 WT1  4406 TIP3 OH2  OT    -0.834000       15.9994           0
+    7573 WT1  4406 TIP3 H1   HT     0.417000        1.0080           0
+    7574 WT1  4406 TIP3 H2   HT     0.417000        1.0080           0
+    7575 WT1  4407 TIP3 OH2  OT    -0.834000       15.9994           0
+    7576 WT1  4407 TIP3 H1   HT     0.417000        1.0080           0
+    7577 WT1  4407 TIP3 H2   HT     0.417000        1.0080           0
+    7578 WT1  4411 TIP3 OH2  OT    -0.834000       15.9994           0
+    7579 WT1  4411 TIP3 H1   HT     0.417000        1.0080           0
+    7580 WT1  4411 TIP3 H2   HT     0.417000        1.0080           0
+    7581 WT1  4413 TIP3 OH2  OT    -0.834000       15.9994           0
+    7582 WT1  4413 TIP3 H1   HT     0.417000        1.0080           0
+    7583 WT1  4413 TIP3 H2   HT     0.417000        1.0080           0
+    7584 WT1  4414 TIP3 OH2  OT    -0.834000       15.9994           0
+    7585 WT1  4414 TIP3 H1   HT     0.417000        1.0080           0
+    7586 WT1  4414 TIP3 H2   HT     0.417000        1.0080           0
+    7587 WT1  4417 TIP3 OH2  OT    -0.834000       15.9994           0
+    7588 WT1  4417 TIP3 H1   HT     0.417000        1.0080           0
+    7589 WT1  4417 TIP3 H2   HT     0.417000        1.0080           0
+    7590 WT1  4418 TIP3 OH2  OT    -0.834000       15.9994           0
+    7591 WT1  4418 TIP3 H1   HT     0.417000        1.0080           0
+    7592 WT1  4418 TIP3 H2   HT     0.417000        1.0080           0
+    7593 WT1  4419 TIP3 OH2  OT    -0.834000       15.9994           0
+    7594 WT1  4419 TIP3 H1   HT     0.417000        1.0080           0
+    7595 WT1  4419 TIP3 H2   HT     0.417000        1.0080           0
+    7596 WT1  4421 TIP3 OH2  OT    -0.834000       15.9994           0
+    7597 WT1  4421 TIP3 H1   HT     0.417000        1.0080           0
+    7598 WT1  4421 TIP3 H2   HT     0.417000        1.0080           0
+    7599 WT1  4422 TIP3 OH2  OT    -0.834000       15.9994           0
+    7600 WT1  4422 TIP3 H1   HT     0.417000        1.0080           0
+    7601 WT1  4422 TIP3 H2   HT     0.417000        1.0080           0
+    7602 WT1  4423 TIP3 OH2  OT    -0.834000       15.9994           0
+    7603 WT1  4423 TIP3 H1   HT     0.417000        1.0080           0
+    7604 WT1  4423 TIP3 H2   HT     0.417000        1.0080           0
+    7605 WT1  4424 TIP3 OH2  OT    -0.834000       15.9994           0
+    7606 WT1  4424 TIP3 H1   HT     0.417000        1.0080           0
+    7607 WT1  4424 TIP3 H2   HT     0.417000        1.0080           0
+    7608 WT1  4425 TIP3 OH2  OT    -0.834000       15.9994           0
+    7609 WT1  4425 TIP3 H1   HT     0.417000        1.0080           0
+    7610 WT1  4425 TIP3 H2   HT     0.417000        1.0080           0
+    7611 WT1  4432 TIP3 OH2  OT    -0.834000       15.9994           0
+    7612 WT1  4432 TIP3 H1   HT     0.417000        1.0080           0
+    7613 WT1  4432 TIP3 H2   HT     0.417000        1.0080           0
+    7614 WT1  4434 TIP3 OH2  OT    -0.834000       15.9994           0
+    7615 WT1  4434 TIP3 H1   HT     0.417000        1.0080           0
+    7616 WT1  4434 TIP3 H2   HT     0.417000        1.0080           0
+    7617 WT1  4435 TIP3 OH2  OT    -0.834000       15.9994           0
+    7618 WT1  4435 TIP3 H1   HT     0.417000        1.0080           0
+    7619 WT1  4435 TIP3 H2   HT     0.417000        1.0080           0
+    7620 WT1  4437 TIP3 OH2  OT    -0.834000       15.9994           0
+    7621 WT1  4437 TIP3 H1   HT     0.417000        1.0080           0
+    7622 WT1  4437 TIP3 H2   HT     0.417000        1.0080           0
+    7623 WT1  4438 TIP3 OH2  OT    -0.834000       15.9994           0
+    7624 WT1  4438 TIP3 H1   HT     0.417000        1.0080           0
+    7625 WT1  4438 TIP3 H2   HT     0.417000        1.0080           0
+    7626 WT1  4439 TIP3 OH2  OT    -0.834000       15.9994           0
+    7627 WT1  4439 TIP3 H1   HT     0.417000        1.0080           0
+    7628 WT1  4439 TIP3 H2   HT     0.417000        1.0080           0
+    7629 WT1  4440 TIP3 OH2  OT    -0.834000       15.9994           0
+    7630 WT1  4440 TIP3 H1   HT     0.417000        1.0080           0
+    7631 WT1  4440 TIP3 H2   HT     0.417000        1.0080           0
+    7632 WT1  4441 TIP3 OH2  OT    -0.834000       15.9994           0
+    7633 WT1  4441 TIP3 H1   HT     0.417000        1.0080           0
+    7634 WT1  4441 TIP3 H2   HT     0.417000        1.0080           0
+    7635 WT1  4442 TIP3 OH2  OT    -0.834000       15.9994           0
+    7636 WT1  4442 TIP3 H1   HT     0.417000        1.0080           0
+    7637 WT1  4442 TIP3 H2   HT     0.417000        1.0080           0
+    7638 WT1  4443 TIP3 OH2  OT    -0.834000       15.9994           0
+    7639 WT1  4443 TIP3 H1   HT     0.417000        1.0080           0
+    7640 WT1  4443 TIP3 H2   HT     0.417000        1.0080           0
+    7641 WT1  4446 TIP3 OH2  OT    -0.834000       15.9994           0
+    7642 WT1  4446 TIP3 H1   HT     0.417000        1.0080           0
+    7643 WT1  4446 TIP3 H2   HT     0.417000        1.0080           0
+    7644 WT1  4450 TIP3 OH2  OT    -0.834000       15.9994           0
+    7645 WT1  4450 TIP3 H1   HT     0.417000        1.0080           0
+    7646 WT1  4450 TIP3 H2   HT     0.417000        1.0080           0
+    7647 WT1  4452 TIP3 OH2  OT    -0.834000       15.9994           0
+    7648 WT1  4452 TIP3 H1   HT     0.417000        1.0080           0
+    7649 WT1  4452 TIP3 H2   HT     0.417000        1.0080           0
+    7650 WT1  4453 TIP3 OH2  OT    -0.834000       15.9994           0
+    7651 WT1  4453 TIP3 H1   HT     0.417000        1.0080           0
+    7652 WT1  4453 TIP3 H2   HT     0.417000        1.0080           0
+    7653 WT1  4455 TIP3 OH2  OT    -0.834000       15.9994           0
+    7654 WT1  4455 TIP3 H1   HT     0.417000        1.0080           0
+    7655 WT1  4455 TIP3 H2   HT     0.417000        1.0080           0
+    7656 WT1  4456 TIP3 OH2  OT    -0.834000       15.9994           0
+    7657 WT1  4456 TIP3 H1   HT     0.417000        1.0080           0
+    7658 WT1  4456 TIP3 H2   HT     0.417000        1.0080           0
+    7659 WT1  4457 TIP3 OH2  OT    -0.834000       15.9994           0
+    7660 WT1  4457 TIP3 H1   HT     0.417000        1.0080           0
+    7661 WT1  4457 TIP3 H2   HT     0.417000        1.0080           0
+    7662 WT1  4460 TIP3 OH2  OT    -0.834000       15.9994           0
+    7663 WT1  4460 TIP3 H1   HT     0.417000        1.0080           0
+    7664 WT1  4460 TIP3 H2   HT     0.417000        1.0080           0
+    7665 WT1  4461 TIP3 OH2  OT    -0.834000       15.9994           0
+    7666 WT1  4461 TIP3 H1   HT     0.417000        1.0080           0
+    7667 WT1  4461 TIP3 H2   HT     0.417000        1.0080           0
+    7668 WT1  4462 TIP3 OH2  OT    -0.834000       15.9994           0
+    7669 WT1  4462 TIP3 H1   HT     0.417000        1.0080           0
+    7670 WT1  4462 TIP3 H2   HT     0.417000        1.0080           0
+    7671 WT1  4463 TIP3 OH2  OT    -0.834000       15.9994           0
+    7672 WT1  4463 TIP3 H1   HT     0.417000        1.0080           0
+    7673 WT1  4463 TIP3 H2   HT     0.417000        1.0080           0
+    7674 WT1  4465 TIP3 OH2  OT    -0.834000       15.9994           0
+    7675 WT1  4465 TIP3 H1   HT     0.417000        1.0080           0
+    7676 WT1  4465 TIP3 H2   HT     0.417000        1.0080           0
+    7677 WT1  4466 TIP3 OH2  OT    -0.834000       15.9994           0
+    7678 WT1  4466 TIP3 H1   HT     0.417000        1.0080           0
+    7679 WT1  4466 TIP3 H2   HT     0.417000        1.0080           0
+    7680 WT1  4469 TIP3 OH2  OT    -0.834000       15.9994           0
+    7681 WT1  4469 TIP3 H1   HT     0.417000        1.0080           0
+    7682 WT1  4469 TIP3 H2   HT     0.417000        1.0080           0
+    7683 WT1  4470 TIP3 OH2  OT    -0.834000       15.9994           0
+    7684 WT1  4470 TIP3 H1   HT     0.417000        1.0080           0
+    7685 WT1  4470 TIP3 H2   HT     0.417000        1.0080           0
+    7686 WT1  4473 TIP3 OH2  OT    -0.834000       15.9994           0
+    7687 WT1  4473 TIP3 H1   HT     0.417000        1.0080           0
+    7688 WT1  4473 TIP3 H2   HT     0.417000        1.0080           0
+    7689 WT1  4474 TIP3 OH2  OT    -0.834000       15.9994           0
+    7690 WT1  4474 TIP3 H1   HT     0.417000        1.0080           0
+    7691 WT1  4474 TIP3 H2   HT     0.417000        1.0080           0
+    7692 WT1  4477 TIP3 OH2  OT    -0.834000       15.9994           0
+    7693 WT1  4477 TIP3 H1   HT     0.417000        1.0080           0
+    7694 WT1  4477 TIP3 H2   HT     0.417000        1.0080           0
+    7695 WT1  4479 TIP3 OH2  OT    -0.834000       15.9994           0
+    7696 WT1  4479 TIP3 H1   HT     0.417000        1.0080           0
+    7697 WT1  4479 TIP3 H2   HT     0.417000        1.0080           0
+    7698 WT1  4482 TIP3 OH2  OT    -0.834000       15.9994           0
+    7699 WT1  4482 TIP3 H1   HT     0.417000        1.0080           0
+    7700 WT1  4482 TIP3 H2   HT     0.417000        1.0080           0
+    7701 WT1  4483 TIP3 OH2  OT    -0.834000       15.9994           0
+    7702 WT1  4483 TIP3 H1   HT     0.417000        1.0080           0
+    7703 WT1  4483 TIP3 H2   HT     0.417000        1.0080           0
+    7704 WT1  4485 TIP3 OH2  OT    -0.834000       15.9994           0
+    7705 WT1  4485 TIP3 H1   HT     0.417000        1.0080           0
+    7706 WT1  4485 TIP3 H2   HT     0.417000        1.0080           0
+    7707 WT1  4488 TIP3 OH2  OT    -0.834000       15.9994           0
+    7708 WT1  4488 TIP3 H1   HT     0.417000        1.0080           0
+    7709 WT1  4488 TIP3 H2   HT     0.417000        1.0080           0
+    7710 WT1  4492 TIP3 OH2  OT    -0.834000       15.9994           0
+    7711 WT1  4492 TIP3 H1   HT     0.417000        1.0080           0
+    7712 WT1  4492 TIP3 H2   HT     0.417000        1.0080           0
+    7713 WT1  4496 TIP3 OH2  OT    -0.834000       15.9994           0
+    7714 WT1  4496 TIP3 H1   HT     0.417000        1.0080           0
+    7715 WT1  4496 TIP3 H2   HT     0.417000        1.0080           0
+    7716 WT1  4497 TIP3 OH2  OT    -0.834000       15.9994           0
+    7717 WT1  4497 TIP3 H1   HT     0.417000        1.0080           0
+    7718 WT1  4497 TIP3 H2   HT     0.417000        1.0080           0
+    7719 WT1  4498 TIP3 OH2  OT    -0.834000       15.9994           0
+    7720 WT1  4498 TIP3 H1   HT     0.417000        1.0080           0
+    7721 WT1  4498 TIP3 H2   HT     0.417000        1.0080           0
+    7722 WT1  4499 TIP3 OH2  OT    -0.834000       15.9994           0
+    7723 WT1  4499 TIP3 H1   HT     0.417000        1.0080           0
+    7724 WT1  4499 TIP3 H2   HT     0.417000        1.0080           0
+    7725 WT1  4500 TIP3 OH2  OT    -0.834000       15.9994           0
+    7726 WT1  4500 TIP3 H1   HT     0.417000        1.0080           0
+    7727 WT1  4500 TIP3 H2   HT     0.417000        1.0080           0
+    7728 WT1  4501 TIP3 OH2  OT    -0.834000       15.9994           0
+    7729 WT1  4501 TIP3 H1   HT     0.417000        1.0080           0
+    7730 WT1  4501 TIP3 H2   HT     0.417000        1.0080           0
+    7731 WT1  4503 TIP3 OH2  OT    -0.834000       15.9994           0
+    7732 WT1  4503 TIP3 H1   HT     0.417000        1.0080           0
+    7733 WT1  4503 TIP3 H2   HT     0.417000        1.0080           0
+    7734 WT1  4504 TIP3 OH2  OT    -0.834000       15.9994           0
+    7735 WT1  4504 TIP3 H1   HT     0.417000        1.0080           0
+    7736 WT1  4504 TIP3 H2   HT     0.417000        1.0080           0
+    7737 WT1  4505 TIP3 OH2  OT    -0.834000       15.9994           0
+    7738 WT1  4505 TIP3 H1   HT     0.417000        1.0080           0
+    7739 WT1  4505 TIP3 H2   HT     0.417000        1.0080           0
+    7740 WT1  4506 TIP3 OH2  OT    -0.834000       15.9994           0
+    7741 WT1  4506 TIP3 H1   HT     0.417000        1.0080           0
+    7742 WT1  4506 TIP3 H2   HT     0.417000        1.0080           0
+    7743 WT1  4507 TIP3 OH2  OT    -0.834000       15.9994           0
+    7744 WT1  4507 TIP3 H1   HT     0.417000        1.0080           0
+    7745 WT1  4507 TIP3 H2   HT     0.417000        1.0080           0
+    7746 WT1  4508 TIP3 OH2  OT    -0.834000       15.9994           0
+    7747 WT1  4508 TIP3 H1   HT     0.417000        1.0080           0
+    7748 WT1  4508 TIP3 H2   HT     0.417000        1.0080           0
+    7749 WT1  4509 TIP3 OH2  OT    -0.834000       15.9994           0
+    7750 WT1  4509 TIP3 H1   HT     0.417000        1.0080           0
+    7751 WT1  4509 TIP3 H2   HT     0.417000        1.0080           0
+    7752 WT1  4513 TIP3 OH2  OT    -0.834000       15.9994           0
+    7753 WT1  4513 TIP3 H1   HT     0.417000        1.0080           0
+    7754 WT1  4513 TIP3 H2   HT     0.417000        1.0080           0
+    7755 WT1  4515 TIP3 OH2  OT    -0.834000       15.9994           0
+    7756 WT1  4515 TIP3 H1   HT     0.417000        1.0080           0
+    7757 WT1  4515 TIP3 H2   HT     0.417000        1.0080           0
+    7758 WT1  4516 TIP3 OH2  OT    -0.834000       15.9994           0
+    7759 WT1  4516 TIP3 H1   HT     0.417000        1.0080           0
+    7760 WT1  4516 TIP3 H2   HT     0.417000        1.0080           0
+    7761 WT1  4518 TIP3 OH2  OT    -0.834000       15.9994           0
+    7762 WT1  4518 TIP3 H1   HT     0.417000        1.0080           0
+    7763 WT1  4518 TIP3 H2   HT     0.417000        1.0080           0
+    7764 WT1  4519 TIP3 OH2  OT    -0.834000       15.9994           0
+    7765 WT1  4519 TIP3 H1   HT     0.417000        1.0080           0
+    7766 WT1  4519 TIP3 H2   HT     0.417000        1.0080           0
+    7767 WT1  4520 TIP3 OH2  OT    -0.834000       15.9994           0
+    7768 WT1  4520 TIP3 H1   HT     0.417000        1.0080           0
+    7769 WT1  4520 TIP3 H2   HT     0.417000        1.0080           0
+    7770 WT1  4521 TIP3 OH2  OT    -0.834000       15.9994           0
+    7771 WT1  4521 TIP3 H1   HT     0.417000        1.0080           0
+    7772 WT1  4521 TIP3 H2   HT     0.417000        1.0080           0
+    7773 WT1  4522 TIP3 OH2  OT    -0.834000       15.9994           0
+    7774 WT1  4522 TIP3 H1   HT     0.417000        1.0080           0
+    7775 WT1  4522 TIP3 H2   HT     0.417000        1.0080           0
+    7776 WT1  4523 TIP3 OH2  OT    -0.834000       15.9994           0
+    7777 WT1  4523 TIP3 H1   HT     0.417000        1.0080           0
+    7778 WT1  4523 TIP3 H2   HT     0.417000        1.0080           0
+    7779 WT1  4524 TIP3 OH2  OT    -0.834000       15.9994           0
+    7780 WT1  4524 TIP3 H1   HT     0.417000        1.0080           0
+    7781 WT1  4524 TIP3 H2   HT     0.417000        1.0080           0
+    7782 WT1  4525 TIP3 OH2  OT    -0.834000       15.9994           0
+    7783 WT1  4525 TIP3 H1   HT     0.417000        1.0080           0
+    7784 WT1  4525 TIP3 H2   HT     0.417000        1.0080           0
+    7785 WT1  4536 TIP3 OH2  OT    -0.834000       15.9994           0
+    7786 WT1  4536 TIP3 H1   HT     0.417000        1.0080           0
+    7787 WT1  4536 TIP3 H2   HT     0.417000        1.0080           0
+    7788 WT1  4537 TIP3 OH2  OT    -0.834000       15.9994           0
+    7789 WT1  4537 TIP3 H1   HT     0.417000        1.0080           0
+    7790 WT1  4537 TIP3 H2   HT     0.417000        1.0080           0
+    7791 WT1  4538 TIP3 OH2  OT    -0.834000       15.9994           0
+    7792 WT1  4538 TIP3 H1   HT     0.417000        1.0080           0
+    7793 WT1  4538 TIP3 H2   HT     0.417000        1.0080           0
+    7794 WT1  4540 TIP3 OH2  OT    -0.834000       15.9994           0
+    7795 WT1  4540 TIP3 H1   HT     0.417000        1.0080           0
+    7796 WT1  4540 TIP3 H2   HT     0.417000        1.0080           0
+    7797 WT1  4541 TIP3 OH2  OT    -0.834000       15.9994           0
+    7798 WT1  4541 TIP3 H1   HT     0.417000        1.0080           0
+    7799 WT1  4541 TIP3 H2   HT     0.417000        1.0080           0
+    7800 WT1  4543 TIP3 OH2  OT    -0.834000       15.9994           0
+    7801 WT1  4543 TIP3 H1   HT     0.417000        1.0080           0
+    7802 WT1  4543 TIP3 H2   HT     0.417000        1.0080           0
+    7803 WT1  4545 TIP3 OH2  OT    -0.834000       15.9994           0
+    7804 WT1  4545 TIP3 H1   HT     0.417000        1.0080           0
+    7805 WT1  4545 TIP3 H2   HT     0.417000        1.0080           0
+    7806 WT1  4548 TIP3 OH2  OT    -0.834000       15.9994           0
+    7807 WT1  4548 TIP3 H1   HT     0.417000        1.0080           0
+    7808 WT1  4548 TIP3 H2   HT     0.417000        1.0080           0
+    7809 WT1  4549 TIP3 OH2  OT    -0.834000       15.9994           0
+    7810 WT1  4549 TIP3 H1   HT     0.417000        1.0080           0
+    7811 WT1  4549 TIP3 H2   HT     0.417000        1.0080           0
+    7812 WT1  4550 TIP3 OH2  OT    -0.834000       15.9994           0
+    7813 WT1  4550 TIP3 H1   HT     0.417000        1.0080           0
+    7814 WT1  4550 TIP3 H2   HT     0.417000        1.0080           0
+    7815 WT1  4551 TIP3 OH2  OT    -0.834000       15.9994           0
+    7816 WT1  4551 TIP3 H1   HT     0.417000        1.0080           0
+    7817 WT1  4551 TIP3 H2   HT     0.417000        1.0080           0
+    7818 WT1  4553 TIP3 OH2  OT    -0.834000       15.9994           0
+    7819 WT1  4553 TIP3 H1   HT     0.417000        1.0080           0
+    7820 WT1  4553 TIP3 H2   HT     0.417000        1.0080           0
+    7821 WT1  4558 TIP3 OH2  OT    -0.834000       15.9994           0
+    7822 WT1  4558 TIP3 H1   HT     0.417000        1.0080           0
+    7823 WT1  4558 TIP3 H2   HT     0.417000        1.0080           0
+    7824 WT1  4559 TIP3 OH2  OT    -0.834000       15.9994           0
+    7825 WT1  4559 TIP3 H1   HT     0.417000        1.0080           0
+    7826 WT1  4559 TIP3 H2   HT     0.417000        1.0080           0
+    7827 WT1  4560 TIP3 OH2  OT    -0.834000       15.9994           0
+    7828 WT1  4560 TIP3 H1   HT     0.417000        1.0080           0
+    7829 WT1  4560 TIP3 H2   HT     0.417000        1.0080           0
+    7830 WT1  4561 TIP3 OH2  OT    -0.834000       15.9994           0
+    7831 WT1  4561 TIP3 H1   HT     0.417000        1.0080           0
+    7832 WT1  4561 TIP3 H2   HT     0.417000        1.0080           0
+    7833 WT1  4562 TIP3 OH2  OT    -0.834000       15.9994           0
+    7834 WT1  4562 TIP3 H1   HT     0.417000        1.0080           0
+    7835 WT1  4562 TIP3 H2   HT     0.417000        1.0080           0
+    7836 WT1  4563 TIP3 OH2  OT    -0.834000       15.9994           0
+    7837 WT1  4563 TIP3 H1   HT     0.417000        1.0080           0
+    7838 WT1  4563 TIP3 H2   HT     0.417000        1.0080           0
+    7839 WT1  4564 TIP3 OH2  OT    -0.834000       15.9994           0
+    7840 WT1  4564 TIP3 H1   HT     0.417000        1.0080           0
+    7841 WT1  4564 TIP3 H2   HT     0.417000        1.0080           0
+    7842 WT1  4566 TIP3 OH2  OT    -0.834000       15.9994           0
+    7843 WT1  4566 TIP3 H1   HT     0.417000        1.0080           0
+    7844 WT1  4566 TIP3 H2   HT     0.417000        1.0080           0
+    7845 WT1  4567 TIP3 OH2  OT    -0.834000       15.9994           0
+    7846 WT1  4567 TIP3 H1   HT     0.417000        1.0080           0
+    7847 WT1  4567 TIP3 H2   HT     0.417000        1.0080           0
+    7848 WT1  4568 TIP3 OH2  OT    -0.834000       15.9994           0
+    7849 WT1  4568 TIP3 H1   HT     0.417000        1.0080           0
+    7850 WT1  4568 TIP3 H2   HT     0.417000        1.0080           0
+    7851 WT1  4569 TIP3 OH2  OT    -0.834000       15.9994           0
+    7852 WT1  4569 TIP3 H1   HT     0.417000        1.0080           0
+    7853 WT1  4569 TIP3 H2   HT     0.417000        1.0080           0
+    7854 WT1  4570 TIP3 OH2  OT    -0.834000       15.9994           0
+    7855 WT1  4570 TIP3 H1   HT     0.417000        1.0080           0
+    7856 WT1  4570 TIP3 H2   HT     0.417000        1.0080           0
+    7857 WT1  4574 TIP3 OH2  OT    -0.834000       15.9994           0
+    7858 WT1  4574 TIP3 H1   HT     0.417000        1.0080           0
+    7859 WT1  4574 TIP3 H2   HT     0.417000        1.0080           0
+    7860 WT1  4578 TIP3 OH2  OT    -0.834000       15.9994           0
+    7861 WT1  4578 TIP3 H1   HT     0.417000        1.0080           0
+    7862 WT1  4578 TIP3 H2   HT     0.417000        1.0080           0
+    7863 WT1  4581 TIP3 OH2  OT    -0.834000       15.9994           0
+    7864 WT1  4581 TIP3 H1   HT     0.417000        1.0080           0
+    7865 WT1  4581 TIP3 H2   HT     0.417000        1.0080           0
+    7866 WT1  4582 TIP3 OH2  OT    -0.834000       15.9994           0
+    7867 WT1  4582 TIP3 H1   HT     0.417000        1.0080           0
+    7868 WT1  4582 TIP3 H2   HT     0.417000        1.0080           0
+    7869 WT1  4585 TIP3 OH2  OT    -0.834000       15.9994           0
+    7870 WT1  4585 TIP3 H1   HT     0.417000        1.0080           0
+    7871 WT1  4585 TIP3 H2   HT     0.417000        1.0080           0
+    7872 WT1  4587 TIP3 OH2  OT    -0.834000       15.9994           0
+    7873 WT1  4587 TIP3 H1   HT     0.417000        1.0080           0
+    7874 WT1  4587 TIP3 H2   HT     0.417000        1.0080           0
+    7875 WT1  4589 TIP3 OH2  OT    -0.834000       15.9994           0
+    7876 WT1  4589 TIP3 H1   HT     0.417000        1.0080           0
+    7877 WT1  4589 TIP3 H2   HT     0.417000        1.0080           0
+    7878 WT1  4592 TIP3 OH2  OT    -0.834000       15.9994           0
+    7879 WT1  4592 TIP3 H1   HT     0.417000        1.0080           0
+    7880 WT1  4592 TIP3 H2   HT     0.417000        1.0080           0
+    7881 WT1  4593 TIP3 OH2  OT    -0.834000       15.9994           0
+    7882 WT1  4593 TIP3 H1   HT     0.417000        1.0080           0
+    7883 WT1  4593 TIP3 H2   HT     0.417000        1.0080           0
+    7884 WT1  4595 TIP3 OH2  OT    -0.834000       15.9994           0
+    7885 WT1  4595 TIP3 H1   HT     0.417000        1.0080           0
+    7886 WT1  4595 TIP3 H2   HT     0.417000        1.0080           0
+    7887 WT1  4596 TIP3 OH2  OT    -0.834000       15.9994           0
+    7888 WT1  4596 TIP3 H1   HT     0.417000        1.0080           0
+    7889 WT1  4596 TIP3 H2   HT     0.417000        1.0080           0
+    7890 WT1  4599 TIP3 OH2  OT    -0.834000       15.9994           0
+    7891 WT1  4599 TIP3 H1   HT     0.417000        1.0080           0
+    7892 WT1  4599 TIP3 H2   HT     0.417000        1.0080           0
+    7893 WT1  4600 TIP3 OH2  OT    -0.834000       15.9994           0
+    7894 WT1  4600 TIP3 H1   HT     0.417000        1.0080           0
+    7895 WT1  4600 TIP3 H2   HT     0.417000        1.0080           0
+    7896 WT1  4602 TIP3 OH2  OT    -0.834000       15.9994           0
+    7897 WT1  4602 TIP3 H1   HT     0.417000        1.0080           0
+    7898 WT1  4602 TIP3 H2   HT     0.417000        1.0080           0
+    7899 WT1  4603 TIP3 OH2  OT    -0.834000       15.9994           0
+    7900 WT1  4603 TIP3 H1   HT     0.417000        1.0080           0
+    7901 WT1  4603 TIP3 H2   HT     0.417000        1.0080           0
+    7902 WT1  4604 TIP3 OH2  OT    -0.834000       15.9994           0
+    7903 WT1  4604 TIP3 H1   HT     0.417000        1.0080           0
+    7904 WT1  4604 TIP3 H2   HT     0.417000        1.0080           0
+    7905 WT1  4605 TIP3 OH2  OT    -0.834000       15.9994           0
+    7906 WT1  4605 TIP3 H1   HT     0.417000        1.0080           0
+    7907 WT1  4605 TIP3 H2   HT     0.417000        1.0080           0
+    7908 WT1  4607 TIP3 OH2  OT    -0.834000       15.9994           0
+    7909 WT1  4607 TIP3 H1   HT     0.417000        1.0080           0
+    7910 WT1  4607 TIP3 H2   HT     0.417000        1.0080           0
+    7911 WT1  4608 TIP3 OH2  OT    -0.834000       15.9994           0
+    7912 WT1  4608 TIP3 H1   HT     0.417000        1.0080           0
+    7913 WT1  4608 TIP3 H2   HT     0.417000        1.0080           0
+    7914 WT1  4610 TIP3 OH2  OT    -0.834000       15.9994           0
+    7915 WT1  4610 TIP3 H1   HT     0.417000        1.0080           0
+    7916 WT1  4610 TIP3 H2   HT     0.417000        1.0080           0
+    7917 WT1  4611 TIP3 OH2  OT    -0.834000       15.9994           0
+    7918 WT1  4611 TIP3 H1   HT     0.417000        1.0080           0
+    7919 WT1  4611 TIP3 H2   HT     0.417000        1.0080           0
+    7920 WT1  4613 TIP3 OH2  OT    -0.834000       15.9994           0
+    7921 WT1  4613 TIP3 H1   HT     0.417000        1.0080           0
+    7922 WT1  4613 TIP3 H2   HT     0.417000        1.0080           0
+    7923 WT1  4619 TIP3 OH2  OT    -0.834000       15.9994           0
+    7924 WT1  4619 TIP3 H1   HT     0.417000        1.0080           0
+    7925 WT1  4619 TIP3 H2   HT     0.417000        1.0080           0
+    7926 WT1  4621 TIP3 OH2  OT    -0.834000       15.9994           0
+    7927 WT1  4621 TIP3 H1   HT     0.417000        1.0080           0
+    7928 WT1  4621 TIP3 H2   HT     0.417000        1.0080           0
+    7929 WT1  4622 TIP3 OH2  OT    -0.834000       15.9994           0
+    7930 WT1  4622 TIP3 H1   HT     0.417000        1.0080           0
+    7931 WT1  4622 TIP3 H2   HT     0.417000        1.0080           0
+    7932 WT1  4623 TIP3 OH2  OT    -0.834000       15.9994           0
+    7933 WT1  4623 TIP3 H1   HT     0.417000        1.0080           0
+    7934 WT1  4623 TIP3 H2   HT     0.417000        1.0080           0
+    7935 WT1  4624 TIP3 OH2  OT    -0.834000       15.9994           0
+    7936 WT1  4624 TIP3 H1   HT     0.417000        1.0080           0
+    7937 WT1  4624 TIP3 H2   HT     0.417000        1.0080           0
+    7938 WT1  4625 TIP3 OH2  OT    -0.834000       15.9994           0
+    7939 WT1  4625 TIP3 H1   HT     0.417000        1.0080           0
+    7940 WT1  4625 TIP3 H2   HT     0.417000        1.0080           0
+    7941 WT1  4627 TIP3 OH2  OT    -0.834000       15.9994           0
+    7942 WT1  4627 TIP3 H1   HT     0.417000        1.0080           0
+    7943 WT1  4627 TIP3 H2   HT     0.417000        1.0080           0
+    7944 WT1  4628 TIP3 OH2  OT    -0.834000       15.9994           0
+    7945 WT1  4628 TIP3 H1   HT     0.417000        1.0080           0
+    7946 WT1  4628 TIP3 H2   HT     0.417000        1.0080           0
+    7947 WT1  4631 TIP3 OH2  OT    -0.834000       15.9994           0
+    7948 WT1  4631 TIP3 H1   HT     0.417000        1.0080           0
+    7949 WT1  4631 TIP3 H2   HT     0.417000        1.0080           0
+    7950 WT1  4632 TIP3 OH2  OT    -0.834000       15.9994           0
+    7951 WT1  4632 TIP3 H1   HT     0.417000        1.0080           0
+    7952 WT1  4632 TIP3 H2   HT     0.417000        1.0080           0
+    7953 WT1  4633 TIP3 OH2  OT    -0.834000       15.9994           0
+    7954 WT1  4633 TIP3 H1   HT     0.417000        1.0080           0
+    7955 WT1  4633 TIP3 H2   HT     0.417000        1.0080           0
+    7956 WT1  4634 TIP3 OH2  OT    -0.834000       15.9994           0
+    7957 WT1  4634 TIP3 H1   HT     0.417000        1.0080           0
+    7958 WT1  4634 TIP3 H2   HT     0.417000        1.0080           0
+    7959 WT1  4635 TIP3 OH2  OT    -0.834000       15.9994           0
+    7960 WT1  4635 TIP3 H1   HT     0.417000        1.0080           0
+    7961 WT1  4635 TIP3 H2   HT     0.417000        1.0080           0
+    7962 WT1  4636 TIP3 OH2  OT    -0.834000       15.9994           0
+    7963 WT1  4636 TIP3 H1   HT     0.417000        1.0080           0
+    7964 WT1  4636 TIP3 H2   HT     0.417000        1.0080           0
+    7965 WT1  4641 TIP3 OH2  OT    -0.834000       15.9994           0
+    7966 WT1  4641 TIP3 H1   HT     0.417000        1.0080           0
+    7967 WT1  4641 TIP3 H2   HT     0.417000        1.0080           0
+    7968 WT1  4643 TIP3 OH2  OT    -0.834000       15.9994           0
+    7969 WT1  4643 TIP3 H1   HT     0.417000        1.0080           0
+    7970 WT1  4643 TIP3 H2   HT     0.417000        1.0080           0
+    7971 WT1  4644 TIP3 OH2  OT    -0.834000       15.9994           0
+    7972 WT1  4644 TIP3 H1   HT     0.417000        1.0080           0
+    7973 WT1  4644 TIP3 H2   HT     0.417000        1.0080           0
+    7974 WT1  4645 TIP3 OH2  OT    -0.834000       15.9994           0
+    7975 WT1  4645 TIP3 H1   HT     0.417000        1.0080           0
+    7976 WT1  4645 TIP3 H2   HT     0.417000        1.0080           0
+    7977 WT1  4647 TIP3 OH2  OT    -0.834000       15.9994           0
+    7978 WT1  4647 TIP3 H1   HT     0.417000        1.0080           0
+    7979 WT1  4647 TIP3 H2   HT     0.417000        1.0080           0
+    7980 WT1  4648 TIP3 OH2  OT    -0.834000       15.9994           0
+    7981 WT1  4648 TIP3 H1   HT     0.417000        1.0080           0
+    7982 WT1  4648 TIP3 H2   HT     0.417000        1.0080           0
+    7983 WT1  4651 TIP3 OH2  OT    -0.834000       15.9994           0
+    7984 WT1  4651 TIP3 H1   HT     0.417000        1.0080           0
+    7985 WT1  4651 TIP3 H2   HT     0.417000        1.0080           0
+    7986 WT1  4652 TIP3 OH2  OT    -0.834000       15.9994           0
+    7987 WT1  4652 TIP3 H1   HT     0.417000        1.0080           0
+    7988 WT1  4652 TIP3 H2   HT     0.417000        1.0080           0
+    7989 WT1  4653 TIP3 OH2  OT    -0.834000       15.9994           0
+    7990 WT1  4653 TIP3 H1   HT     0.417000        1.0080           0
+    7991 WT1  4653 TIP3 H2   HT     0.417000        1.0080           0
+    7992 WT1  4654 TIP3 OH2  OT    -0.834000       15.9994           0
+    7993 WT1  4654 TIP3 H1   HT     0.417000        1.0080           0
+    7994 WT1  4654 TIP3 H2   HT     0.417000        1.0080           0
+    7995 WT1  4655 TIP3 OH2  OT    -0.834000       15.9994           0
+    7996 WT1  4655 TIP3 H1   HT     0.417000        1.0080           0
+    7997 WT1  4655 TIP3 H2   HT     0.417000        1.0080           0
+    7998 WT1  4663 TIP3 OH2  OT    -0.834000       15.9994           0
+    7999 WT1  4663 TIP3 H1   HT     0.417000        1.0080           0
+    8000 WT1  4663 TIP3 H2   HT     0.417000        1.0080           0
+    8001 WT1  4664 TIP3 OH2  OT    -0.834000       15.9994           0
+    8002 WT1  4664 TIP3 H1   HT     0.417000        1.0080           0
+    8003 WT1  4664 TIP3 H2   HT     0.417000        1.0080           0
+    8004 WT1  4665 TIP3 OH2  OT    -0.834000       15.9994           0
+    8005 WT1  4665 TIP3 H1   HT     0.417000        1.0080           0
+    8006 WT1  4665 TIP3 H2   HT     0.417000        1.0080           0
+    8007 WT1  4666 TIP3 OH2  OT    -0.834000       15.9994           0
+    8008 WT1  4666 TIP3 H1   HT     0.417000        1.0080           0
+    8009 WT1  4666 TIP3 H2   HT     0.417000        1.0080           0
+    8010 WT1  4667 TIP3 OH2  OT    -0.834000       15.9994           0
+    8011 WT1  4667 TIP3 H1   HT     0.417000        1.0080           0
+    8012 WT1  4667 TIP3 H2   HT     0.417000        1.0080           0
+    8013 WT1  4668 TIP3 OH2  OT    -0.834000       15.9994           0
+    8014 WT1  4668 TIP3 H1   HT     0.417000        1.0080           0
+    8015 WT1  4668 TIP3 H2   HT     0.417000        1.0080           0
+    8016 WT1  4669 TIP3 OH2  OT    -0.834000       15.9994           0
+    8017 WT1  4669 TIP3 H1   HT     0.417000        1.0080           0
+    8018 WT1  4669 TIP3 H2   HT     0.417000        1.0080           0
+    8019 WT1  4670 TIP3 OH2  OT    -0.834000       15.9994           0
+    8020 WT1  4670 TIP3 H1   HT     0.417000        1.0080           0
+    8021 WT1  4670 TIP3 H2   HT     0.417000        1.0080           0
+    8022 WT1  4671 TIP3 OH2  OT    -0.834000       15.9994           0
+    8023 WT1  4671 TIP3 H1   HT     0.417000        1.0080           0
+    8024 WT1  4671 TIP3 H2   HT     0.417000        1.0080           0
+    8025 WT1  4672 TIP3 OH2  OT    -0.834000       15.9994           0
+    8026 WT1  4672 TIP3 H1   HT     0.417000        1.0080           0
+    8027 WT1  4672 TIP3 H2   HT     0.417000        1.0080           0
+    8028 WT1  4673 TIP3 OH2  OT    -0.834000       15.9994           0
+    8029 WT1  4673 TIP3 H1   HT     0.417000        1.0080           0
+    8030 WT1  4673 TIP3 H2   HT     0.417000        1.0080           0
+    8031 WT1  4674 TIP3 OH2  OT    -0.834000       15.9994           0
+    8032 WT1  4674 TIP3 H1   HT     0.417000        1.0080           0
+    8033 WT1  4674 TIP3 H2   HT     0.417000        1.0080           0
+    8034 WT1  4675 TIP3 OH2  OT    -0.834000       15.9994           0
+    8035 WT1  4675 TIP3 H1   HT     0.417000        1.0080           0
+    8036 WT1  4675 TIP3 H2   HT     0.417000        1.0080           0
+    8037 WT1  4676 TIP3 OH2  OT    -0.834000       15.9994           0
+    8038 WT1  4676 TIP3 H1   HT     0.417000        1.0080           0
+    8039 WT1  4676 TIP3 H2   HT     0.417000        1.0080           0
+    8040 WT1  4677 TIP3 OH2  OT    -0.834000       15.9994           0
+    8041 WT1  4677 TIP3 H1   HT     0.417000        1.0080           0
+    8042 WT1  4677 TIP3 H2   HT     0.417000        1.0080           0
+    8043 WT1  4678 TIP3 OH2  OT    -0.834000       15.9994           0
+    8044 WT1  4678 TIP3 H1   HT     0.417000        1.0080           0
+    8045 WT1  4678 TIP3 H2   HT     0.417000        1.0080           0
+    8046 WT1  4685 TIP3 OH2  OT    -0.834000       15.9994           0
+    8047 WT1  4685 TIP3 H1   HT     0.417000        1.0080           0
+    8048 WT1  4685 TIP3 H2   HT     0.417000        1.0080           0
+    8049 WT1  4686 TIP3 OH2  OT    -0.834000       15.9994           0
+    8050 WT1  4686 TIP3 H1   HT     0.417000        1.0080           0
+    8051 WT1  4686 TIP3 H2   HT     0.417000        1.0080           0
+    8052 WT1  4687 TIP3 OH2  OT    -0.834000       15.9994           0
+    8053 WT1  4687 TIP3 H1   HT     0.417000        1.0080           0
+    8054 WT1  4687 TIP3 H2   HT     0.417000        1.0080           0
+    8055 WT1  4688 TIP3 OH2  OT    -0.834000       15.9994           0
+    8056 WT1  4688 TIP3 H1   HT     0.417000        1.0080           0
+    8057 WT1  4688 TIP3 H2   HT     0.417000        1.0080           0
+    8058 WT1  4689 TIP3 OH2  OT    -0.834000       15.9994           0
+    8059 WT1  4689 TIP3 H1   HT     0.417000        1.0080           0
+    8060 WT1  4689 TIP3 H2   HT     0.417000        1.0080           0
+    8061 WT1  4690 TIP3 OH2  OT    -0.834000       15.9994           0
+    8062 WT1  4690 TIP3 H1   HT     0.417000        1.0080           0
+    8063 WT1  4690 TIP3 H2   HT     0.417000        1.0080           0
+    8064 WT1  4691 TIP3 OH2  OT    -0.834000       15.9994           0
+    8065 WT1  4691 TIP3 H1   HT     0.417000        1.0080           0
+    8066 WT1  4691 TIP3 H2   HT     0.417000        1.0080           0
+    8067 WT1  4692 TIP3 OH2  OT    -0.834000       15.9994           0
+    8068 WT1  4692 TIP3 H1   HT     0.417000        1.0080           0
+    8069 WT1  4692 TIP3 H2   HT     0.417000        1.0080           0
+    8070 WT1  4693 TIP3 OH2  OT    -0.834000       15.9994           0
+    8071 WT1  4693 TIP3 H1   HT     0.417000        1.0080           0
+    8072 WT1  4693 TIP3 H2   HT     0.417000        1.0080           0
+    8073 WT1  4694 TIP3 OH2  OT    -0.834000       15.9994           0
+    8074 WT1  4694 TIP3 H1   HT     0.417000        1.0080           0
+    8075 WT1  4694 TIP3 H2   HT     0.417000        1.0080           0
+    8076 WT1  4695 TIP3 OH2  OT    -0.834000       15.9994           0
+    8077 WT1  4695 TIP3 H1   HT     0.417000        1.0080           0
+    8078 WT1  4695 TIP3 H2   HT     0.417000        1.0080           0
+    8079 WT1  4696 TIP3 OH2  OT    -0.834000       15.9994           0
+    8080 WT1  4696 TIP3 H1   HT     0.417000        1.0080           0
+    8081 WT1  4696 TIP3 H2   HT     0.417000        1.0080           0
+    8082 WT1  4697 TIP3 OH2  OT    -0.834000       15.9994           0
+    8083 WT1  4697 TIP3 H1   HT     0.417000        1.0080           0
+    8084 WT1  4697 TIP3 H2   HT     0.417000        1.0080           0
+    8085 WT1  4700 TIP3 OH2  OT    -0.834000       15.9994           0
+    8086 WT1  4700 TIP3 H1   HT     0.417000        1.0080           0
+    8087 WT1  4700 TIP3 H2   HT     0.417000        1.0080           0
+    8088 WT1  4704 TIP3 OH2  OT    -0.834000       15.9994           0
+    8089 WT1  4704 TIP3 H1   HT     0.417000        1.0080           0
+    8090 WT1  4704 TIP3 H2   HT     0.417000        1.0080           0
+    8091 WT1  4705 TIP3 OH2  OT    -0.834000       15.9994           0
+    8092 WT1  4705 TIP3 H1   HT     0.417000        1.0080           0
+    8093 WT1  4705 TIP3 H2   HT     0.417000        1.0080           0
+    8094 WT1  4707 TIP3 OH2  OT    -0.834000       15.9994           0
+    8095 WT1  4707 TIP3 H1   HT     0.417000        1.0080           0
+    8096 WT1  4707 TIP3 H2   HT     0.417000        1.0080           0
+    8097 WT1  4708 TIP3 OH2  OT    -0.834000       15.9994           0
+    8098 WT1  4708 TIP3 H1   HT     0.417000        1.0080           0
+    8099 WT1  4708 TIP3 H2   HT     0.417000        1.0080           0
+    8100 WT1  4710 TIP3 OH2  OT    -0.834000       15.9994           0
+    8101 WT1  4710 TIP3 H1   HT     0.417000        1.0080           0
+    8102 WT1  4710 TIP3 H2   HT     0.417000        1.0080           0
+    8103 WT1  4711 TIP3 OH2  OT    -0.834000       15.9994           0
+    8104 WT1  4711 TIP3 H1   HT     0.417000        1.0080           0
+    8105 WT1  4711 TIP3 H2   HT     0.417000        1.0080           0
+    8106 WT1  4712 TIP3 OH2  OT    -0.834000       15.9994           0
+    8107 WT1  4712 TIP3 H1   HT     0.417000        1.0080           0
+    8108 WT1  4712 TIP3 H2   HT     0.417000        1.0080           0
+    8109 WT1  4713 TIP3 OH2  OT    -0.834000       15.9994           0
+    8110 WT1  4713 TIP3 H1   HT     0.417000        1.0080           0
+    8111 WT1  4713 TIP3 H2   HT     0.417000        1.0080           0
+    8112 WT1  4715 TIP3 OH2  OT    -0.834000       15.9994           0
+    8113 WT1  4715 TIP3 H1   HT     0.417000        1.0080           0
+    8114 WT1  4715 TIP3 H2   HT     0.417000        1.0080           0
+    8115 WT1  4717 TIP3 OH2  OT    -0.834000       15.9994           0
+    8116 WT1  4717 TIP3 H1   HT     0.417000        1.0080           0
+    8117 WT1  4717 TIP3 H2   HT     0.417000        1.0080           0
+    8118 WT1  4725 TIP3 OH2  OT    -0.834000       15.9994           0
+    8119 WT1  4725 TIP3 H1   HT     0.417000        1.0080           0
+    8120 WT1  4725 TIP3 H2   HT     0.417000        1.0080           0
+    8121 WT1  4727 TIP3 OH2  OT    -0.834000       15.9994           0
+    8122 WT1  4727 TIP3 H1   HT     0.417000        1.0080           0
+    8123 WT1  4727 TIP3 H2   HT     0.417000        1.0080           0
+    8124 WT1  4729 TIP3 OH2  OT    -0.834000       15.9994           0
+    8125 WT1  4729 TIP3 H1   HT     0.417000        1.0080           0
+    8126 WT1  4729 TIP3 H2   HT     0.417000        1.0080           0
+    8127 WT1  4730 TIP3 OH2  OT    -0.834000       15.9994           0
+    8128 WT1  4730 TIP3 H1   HT     0.417000        1.0080           0
+    8129 WT1  4730 TIP3 H2   HT     0.417000        1.0080           0
+    8130 WT1  4731 TIP3 OH2  OT    -0.834000       15.9994           0
+    8131 WT1  4731 TIP3 H1   HT     0.417000        1.0080           0
+    8132 WT1  4731 TIP3 H2   HT     0.417000        1.0080           0
+    8133 WT1  4732 TIP3 OH2  OT    -0.834000       15.9994           0
+    8134 WT1  4732 TIP3 H1   HT     0.417000        1.0080           0
+    8135 WT1  4732 TIP3 H2   HT     0.417000        1.0080           0
+    8136 WT1  4734 TIP3 OH2  OT    -0.834000       15.9994           0
+    8137 WT1  4734 TIP3 H1   HT     0.417000        1.0080           0
+    8138 WT1  4734 TIP3 H2   HT     0.417000        1.0080           0
+    8139 WT1  4735 TIP3 OH2  OT    -0.834000       15.9994           0
+    8140 WT1  4735 TIP3 H1   HT     0.417000        1.0080           0
+    8141 WT1  4735 TIP3 H2   HT     0.417000        1.0080           0
+    8142 WT1  4736 TIP3 OH2  OT    -0.834000       15.9994           0
+    8143 WT1  4736 TIP3 H1   HT     0.417000        1.0080           0
+    8144 WT1  4736 TIP3 H2   HT     0.417000        1.0080           0
+    8145 WT1  4737 TIP3 OH2  OT    -0.834000       15.9994           0
+    8146 WT1  4737 TIP3 H1   HT     0.417000        1.0080           0
+    8147 WT1  4737 TIP3 H2   HT     0.417000        1.0080           0
+    8148 WT1  4738 TIP3 OH2  OT    -0.834000       15.9994           0
+    8149 WT1  4738 TIP3 H1   HT     0.417000        1.0080           0
+    8150 WT1  4738 TIP3 H2   HT     0.417000        1.0080           0
+    8151 WT1  4740 TIP3 OH2  OT    -0.834000       15.9994           0
+    8152 WT1  4740 TIP3 H1   HT     0.417000        1.0080           0
+    8153 WT1  4740 TIP3 H2   HT     0.417000        1.0080           0
+    8154 WT1  4745 TIP3 OH2  OT    -0.834000       15.9994           0
+    8155 WT1  4745 TIP3 H1   HT     0.417000        1.0080           0
+    8156 WT1  4745 TIP3 H2   HT     0.417000        1.0080           0
+    8157 WT1  4750 TIP3 OH2  OT    -0.834000       15.9994           0
+    8158 WT1  4750 TIP3 H1   HT     0.417000        1.0080           0
+    8159 WT1  4750 TIP3 H2   HT     0.417000        1.0080           0
+    8160 WT1  4751 TIP3 OH2  OT    -0.834000       15.9994           0
+    8161 WT1  4751 TIP3 H1   HT     0.417000        1.0080           0
+    8162 WT1  4751 TIP3 H2   HT     0.417000        1.0080           0
+    8163 WT1  4753 TIP3 OH2  OT    -0.834000       15.9994           0
+    8164 WT1  4753 TIP3 H1   HT     0.417000        1.0080           0
+    8165 WT1  4753 TIP3 H2   HT     0.417000        1.0080           0
+    8166 WT1  4754 TIP3 OH2  OT    -0.834000       15.9994           0
+    8167 WT1  4754 TIP3 H1   HT     0.417000        1.0080           0
+    8168 WT1  4754 TIP3 H2   HT     0.417000        1.0080           0
+    8169 WT1  4755 TIP3 OH2  OT    -0.834000       15.9994           0
+    8170 WT1  4755 TIP3 H1   HT     0.417000        1.0080           0
+    8171 WT1  4755 TIP3 H2   HT     0.417000        1.0080           0
+    8172 WT1  4756 TIP3 OH2  OT    -0.834000       15.9994           0
+    8173 WT1  4756 TIP3 H1   HT     0.417000        1.0080           0
+    8174 WT1  4756 TIP3 H2   HT     0.417000        1.0080           0
+    8175 WT1  4758 TIP3 OH2  OT    -0.834000       15.9994           0
+    8176 WT1  4758 TIP3 H1   HT     0.417000        1.0080           0
+    8177 WT1  4758 TIP3 H2   HT     0.417000        1.0080           0
+    8178 WT1  4759 TIP3 OH2  OT    -0.834000       15.9994           0
+    8179 WT1  4759 TIP3 H1   HT     0.417000        1.0080           0
+    8180 WT1  4759 TIP3 H2   HT     0.417000        1.0080           0
+    8181 WT1  4760 TIP3 OH2  OT    -0.834000       15.9994           0
+    8182 WT1  4760 TIP3 H1   HT     0.417000        1.0080           0
+    8183 WT1  4760 TIP3 H2   HT     0.417000        1.0080           0
+    8184 WT1  4761 TIP3 OH2  OT    -0.834000       15.9994           0
+    8185 WT1  4761 TIP3 H1   HT     0.417000        1.0080           0
+    8186 WT1  4761 TIP3 H2   HT     0.417000        1.0080           0
+    8187 WT1  4763 TIP3 OH2  OT    -0.834000       15.9994           0
+    8188 WT1  4763 TIP3 H1   HT     0.417000        1.0080           0
+    8189 WT1  4763 TIP3 H2   HT     0.417000        1.0080           0
+    8190 WT1  4767 TIP3 OH2  OT    -0.834000       15.9994           0
+    8191 WT1  4767 TIP3 H1   HT     0.417000        1.0080           0
+    8192 WT1  4767 TIP3 H2   HT     0.417000        1.0080           0
+    8193 WT1  4768 TIP3 OH2  OT    -0.834000       15.9994           0
+    8194 WT1  4768 TIP3 H1   HT     0.417000        1.0080           0
+    8195 WT1  4768 TIP3 H2   HT     0.417000        1.0080           0
+    8196 WT1  4770 TIP3 OH2  OT    -0.834000       15.9994           0
+    8197 WT1  4770 TIP3 H1   HT     0.417000        1.0080           0
+    8198 WT1  4770 TIP3 H2   HT     0.417000        1.0080           0
+    8199 WT1  4774 TIP3 OH2  OT    -0.834000       15.9994           0
+    8200 WT1  4774 TIP3 H1   HT     0.417000        1.0080           0
+    8201 WT1  4774 TIP3 H2   HT     0.417000        1.0080           0
+    8202 WT1  4775 TIP3 OH2  OT    -0.834000       15.9994           0
+    8203 WT1  4775 TIP3 H1   HT     0.417000        1.0080           0
+    8204 WT1  4775 TIP3 H2   HT     0.417000        1.0080           0
+    8205 WT1  4776 TIP3 OH2  OT    -0.834000       15.9994           0
+    8206 WT1  4776 TIP3 H1   HT     0.417000        1.0080           0
+    8207 WT1  4776 TIP3 H2   HT     0.417000        1.0080           0
+    8208 WT1  4777 TIP3 OH2  OT    -0.834000       15.9994           0
+    8209 WT1  4777 TIP3 H1   HT     0.417000        1.0080           0
+    8210 WT1  4777 TIP3 H2   HT     0.417000        1.0080           0
+    8211 WT1  4778 TIP3 OH2  OT    -0.834000       15.9994           0
+    8212 WT1  4778 TIP3 H1   HT     0.417000        1.0080           0
+    8213 WT1  4778 TIP3 H2   HT     0.417000        1.0080           0
+    8214 WT1  4779 TIP3 OH2  OT    -0.834000       15.9994           0
+    8215 WT1  4779 TIP3 H1   HT     0.417000        1.0080           0
+    8216 WT1  4779 TIP3 H2   HT     0.417000        1.0080           0
+    8217 WT1  4780 TIP3 OH2  OT    -0.834000       15.9994           0
+    8218 WT1  4780 TIP3 H1   HT     0.417000        1.0080           0
+    8219 WT1  4780 TIP3 H2   HT     0.417000        1.0080           0
+    8220 WT1  4782 TIP3 OH2  OT    -0.834000       15.9994           0
+    8221 WT1  4782 TIP3 H1   HT     0.417000        1.0080           0
+    8222 WT1  4782 TIP3 H2   HT     0.417000        1.0080           0
+    8223 WT1  4785 TIP3 OH2  OT    -0.834000       15.9994           0
+    8224 WT1  4785 TIP3 H1   HT     0.417000        1.0080           0
+    8225 WT1  4785 TIP3 H2   HT     0.417000        1.0080           0
+    8226 WT1  4787 TIP3 OH2  OT    -0.834000       15.9994           0
+    8227 WT1  4787 TIP3 H1   HT     0.417000        1.0080           0
+    8228 WT1  4787 TIP3 H2   HT     0.417000        1.0080           0
+    8229 WT1  4788 TIP3 OH2  OT    -0.834000       15.9994           0
+    8230 WT1  4788 TIP3 H1   HT     0.417000        1.0080           0
+    8231 WT1  4788 TIP3 H2   HT     0.417000        1.0080           0
+    8232 WT1  4790 TIP3 OH2  OT    -0.834000       15.9994           0
+    8233 WT1  4790 TIP3 H1   HT     0.417000        1.0080           0
+    8234 WT1  4790 TIP3 H2   HT     0.417000        1.0080           0
+    8235 WT1  4791 TIP3 OH2  OT    -0.834000       15.9994           0
+    8236 WT1  4791 TIP3 H1   HT     0.417000        1.0080           0
+    8237 WT1  4791 TIP3 H2   HT     0.417000        1.0080           0
+    8238 WT1  4792 TIP3 OH2  OT    -0.834000       15.9994           0
+    8239 WT1  4792 TIP3 H1   HT     0.417000        1.0080           0
+    8240 WT1  4792 TIP3 H2   HT     0.417000        1.0080           0
+    8241 WT1  4793 TIP3 OH2  OT    -0.834000       15.9994           0
+    8242 WT1  4793 TIP3 H1   HT     0.417000        1.0080           0
+    8243 WT1  4793 TIP3 H2   HT     0.417000        1.0080           0
+    8244 WT1  4794 TIP3 OH2  OT    -0.834000       15.9994           0
+    8245 WT1  4794 TIP3 H1   HT     0.417000        1.0080           0
+    8246 WT1  4794 TIP3 H2   HT     0.417000        1.0080           0
+    8247 WT1  4796 TIP3 OH2  OT    -0.834000       15.9994           0
+    8248 WT1  4796 TIP3 H1   HT     0.417000        1.0080           0
+    8249 WT1  4796 TIP3 H2   HT     0.417000        1.0080           0
+    8250 WT1  4797 TIP3 OH2  OT    -0.834000       15.9994           0
+    8251 WT1  4797 TIP3 H1   HT     0.417000        1.0080           0
+    8252 WT1  4797 TIP3 H2   HT     0.417000        1.0080           0
+    8253 WT1  4798 TIP3 OH2  OT    -0.834000       15.9994           0
+    8254 WT1  4798 TIP3 H1   HT     0.417000        1.0080           0
+    8255 WT1  4798 TIP3 H2   HT     0.417000        1.0080           0
+    8256 WT1  4800 TIP3 OH2  OT    -0.834000       15.9994           0
+    8257 WT1  4800 TIP3 H1   HT     0.417000        1.0080           0
+    8258 WT1  4800 TIP3 H2   HT     0.417000        1.0080           0
+    8259 WT1  4801 TIP3 OH2  OT    -0.834000       15.9994           0
+    8260 WT1  4801 TIP3 H1   HT     0.417000        1.0080           0
+    8261 WT1  4801 TIP3 H2   HT     0.417000        1.0080           0
+    8262 WT1  4803 TIP3 OH2  OT    -0.834000       15.9994           0
+    8263 WT1  4803 TIP3 H1   HT     0.417000        1.0080           0
+    8264 WT1  4803 TIP3 H2   HT     0.417000        1.0080           0
+    8265 WT1  4806 TIP3 OH2  OT    -0.834000       15.9994           0
+    8266 WT1  4806 TIP3 H1   HT     0.417000        1.0080           0
+    8267 WT1  4806 TIP3 H2   HT     0.417000        1.0080           0
+    8268 WT1  4808 TIP3 OH2  OT    -0.834000       15.9994           0
+    8269 WT1  4808 TIP3 H1   HT     0.417000        1.0080           0
+    8270 WT1  4808 TIP3 H2   HT     0.417000        1.0080           0
+    8271 WT1  4809 TIP3 OH2  OT    -0.834000       15.9994           0
+    8272 WT1  4809 TIP3 H1   HT     0.417000        1.0080           0
+    8273 WT1  4809 TIP3 H2   HT     0.417000        1.0080           0
+    8274 WT1  4811 TIP3 OH2  OT    -0.834000       15.9994           0
+    8275 WT1  4811 TIP3 H1   HT     0.417000        1.0080           0
+    8276 WT1  4811 TIP3 H2   HT     0.417000        1.0080           0
+    8277 WT1  4813 TIP3 OH2  OT    -0.834000       15.9994           0
+    8278 WT1  4813 TIP3 H1   HT     0.417000        1.0080           0
+    8279 WT1  4813 TIP3 H2   HT     0.417000        1.0080           0
+    8280 WT1  4814 TIP3 OH2  OT    -0.834000       15.9994           0
+    8281 WT1  4814 TIP3 H1   HT     0.417000        1.0080           0
+    8282 WT1  4814 TIP3 H2   HT     0.417000        1.0080           0
+    8283 WT1  4815 TIP3 OH2  OT    -0.834000       15.9994           0
+    8284 WT1  4815 TIP3 H1   HT     0.417000        1.0080           0
+    8285 WT1  4815 TIP3 H2   HT     0.417000        1.0080           0
+    8286 WT1  4816 TIP3 OH2  OT    -0.834000       15.9994           0
+    8287 WT1  4816 TIP3 H1   HT     0.417000        1.0080           0
+    8288 WT1  4816 TIP3 H2   HT     0.417000        1.0080           0
+    8289 WT1  4817 TIP3 OH2  OT    -0.834000       15.9994           0
+    8290 WT1  4817 TIP3 H1   HT     0.417000        1.0080           0
+    8291 WT1  4817 TIP3 H2   HT     0.417000        1.0080           0
+    8292 WT1  4818 TIP3 OH2  OT    -0.834000       15.9994           0
+    8293 WT1  4818 TIP3 H1   HT     0.417000        1.0080           0
+    8294 WT1  4818 TIP3 H2   HT     0.417000        1.0080           0
+    8295 WT1  4819 TIP3 OH2  OT    -0.834000       15.9994           0
+    8296 WT1  4819 TIP3 H1   HT     0.417000        1.0080           0
+    8297 WT1  4819 TIP3 H2   HT     0.417000        1.0080           0
+    8298 WT1  4820 TIP3 OH2  OT    -0.834000       15.9994           0
+    8299 WT1  4820 TIP3 H1   HT     0.417000        1.0080           0
+    8300 WT1  4820 TIP3 H2   HT     0.417000        1.0080           0
+    8301 WT1  4821 TIP3 OH2  OT    -0.834000       15.9994           0
+    8302 WT1  4821 TIP3 H1   HT     0.417000        1.0080           0
+    8303 WT1  4821 TIP3 H2   HT     0.417000        1.0080           0
+    8304 WT1  4822 TIP3 OH2  OT    -0.834000       15.9994           0
+    8305 WT1  4822 TIP3 H1   HT     0.417000        1.0080           0
+    8306 WT1  4822 TIP3 H2   HT     0.417000        1.0080           0
+    8307 WT1  4824 TIP3 OH2  OT    -0.834000       15.9994           0
+    8308 WT1  4824 TIP3 H1   HT     0.417000        1.0080           0
+    8309 WT1  4824 TIP3 H2   HT     0.417000        1.0080           0
+    8310 WT1  4825 TIP3 OH2  OT    -0.834000       15.9994           0
+    8311 WT1  4825 TIP3 H1   HT     0.417000        1.0080           0
+    8312 WT1  4825 TIP3 H2   HT     0.417000        1.0080           0
+    8313 WT1  4832 TIP3 OH2  OT    -0.834000       15.9994           0
+    8314 WT1  4832 TIP3 H1   HT     0.417000        1.0080           0
+    8315 WT1  4832 TIP3 H2   HT     0.417000        1.0080           0
+    8316 WT1  4833 TIP3 OH2  OT    -0.834000       15.9994           0
+    8317 WT1  4833 TIP3 H1   HT     0.417000        1.0080           0
+    8318 WT1  4833 TIP3 H2   HT     0.417000        1.0080           0
+    8319 WT1  4834 TIP3 OH2  OT    -0.834000       15.9994           0
+    8320 WT1  4834 TIP3 H1   HT     0.417000        1.0080           0
+    8321 WT1  4834 TIP3 H2   HT     0.417000        1.0080           0
+    8322 WT1  4835 TIP3 OH2  OT    -0.834000       15.9994           0
+    8323 WT1  4835 TIP3 H1   HT     0.417000        1.0080           0
+    8324 WT1  4835 TIP3 H2   HT     0.417000        1.0080           0
+    8325 WT1  4836 TIP3 OH2  OT    -0.834000       15.9994           0
+    8326 WT1  4836 TIP3 H1   HT     0.417000        1.0080           0
+    8327 WT1  4836 TIP3 H2   HT     0.417000        1.0080           0
+    8328 WT1  4837 TIP3 OH2  OT    -0.834000       15.9994           0
+    8329 WT1  4837 TIP3 H1   HT     0.417000        1.0080           0
+    8330 WT1  4837 TIP3 H2   HT     0.417000        1.0080           0
+    8331 WT1  4838 TIP3 OH2  OT    -0.834000       15.9994           0
+    8332 WT1  4838 TIP3 H1   HT     0.417000        1.0080           0
+    8333 WT1  4838 TIP3 H2   HT     0.417000        1.0080           0
+    8334 WT1  4839 TIP3 OH2  OT    -0.834000       15.9994           0
+    8335 WT1  4839 TIP3 H1   HT     0.417000        1.0080           0
+    8336 WT1  4839 TIP3 H2   HT     0.417000        1.0080           0
+    8337 WT1  4840 TIP3 OH2  OT    -0.834000       15.9994           0
+    8338 WT1  4840 TIP3 H1   HT     0.417000        1.0080           0
+    8339 WT1  4840 TIP3 H2   HT     0.417000        1.0080           0
+    8340 WT1  4842 TIP3 OH2  OT    -0.834000       15.9994           0
+    8341 WT1  4842 TIP3 H1   HT     0.417000        1.0080           0
+    8342 WT1  4842 TIP3 H2   HT     0.417000        1.0080           0
+    8343 WT1  4844 TIP3 OH2  OT    -0.834000       15.9994           0
+    8344 WT1  4844 TIP3 H1   HT     0.417000        1.0080           0
+    8345 WT1  4844 TIP3 H2   HT     0.417000        1.0080           0
+    8346 WT1  4849 TIP3 OH2  OT    -0.834000       15.9994           0
+    8347 WT1  4849 TIP3 H1   HT     0.417000        1.0080           0
+    8348 WT1  4849 TIP3 H2   HT     0.417000        1.0080           0
+    8349 WT1  4851 TIP3 OH2  OT    -0.834000       15.9994           0
+    8350 WT1  4851 TIP3 H1   HT     0.417000        1.0080           0
+    8351 WT1  4851 TIP3 H2   HT     0.417000        1.0080           0
+    8352 WT1  4852 TIP3 OH2  OT    -0.834000       15.9994           0
+    8353 WT1  4852 TIP3 H1   HT     0.417000        1.0080           0
+    8354 WT1  4852 TIP3 H2   HT     0.417000        1.0080           0
+    8355 WT1  4853 TIP3 OH2  OT    -0.834000       15.9994           0
+    8356 WT1  4853 TIP3 H1   HT     0.417000        1.0080           0
+    8357 WT1  4853 TIP3 H2   HT     0.417000        1.0080           0
+    8358 WT1  4854 TIP3 OH2  OT    -0.834000       15.9994           0
+    8359 WT1  4854 TIP3 H1   HT     0.417000        1.0080           0
+    8360 WT1  4854 TIP3 H2   HT     0.417000        1.0080           0
+    8361 WT1  4855 TIP3 OH2  OT    -0.834000       15.9994           0
+    8362 WT1  4855 TIP3 H1   HT     0.417000        1.0080           0
+    8363 WT1  4855 TIP3 H2   HT     0.417000        1.0080           0
+    8364 WT1  4857 TIP3 OH2  OT    -0.834000       15.9994           0
+    8365 WT1  4857 TIP3 H1   HT     0.417000        1.0080           0
+    8366 WT1  4857 TIP3 H2   HT     0.417000        1.0080           0
+    8367 WT1  4859 TIP3 OH2  OT    -0.834000       15.9994           0
+    8368 WT1  4859 TIP3 H1   HT     0.417000        1.0080           0
+    8369 WT1  4859 TIP3 H2   HT     0.417000        1.0080           0
+    8370 WT1  4860 TIP3 OH2  OT    -0.834000       15.9994           0
+    8371 WT1  4860 TIP3 H1   HT     0.417000        1.0080           0
+    8372 WT1  4860 TIP3 H2   HT     0.417000        1.0080           0
+    8373 WT1  4861 TIP3 OH2  OT    -0.834000       15.9994           0
+    8374 WT1  4861 TIP3 H1   HT     0.417000        1.0080           0
+    8375 WT1  4861 TIP3 H2   HT     0.417000        1.0080           0
+    8376 WT1  4862 TIP3 OH2  OT    -0.834000       15.9994           0
+    8377 WT1  4862 TIP3 H1   HT     0.417000        1.0080           0
+    8378 WT1  4862 TIP3 H2   HT     0.417000        1.0080           0
+    8379 WT1  4864 TIP3 OH2  OT    -0.834000       15.9994           0
+    8380 WT1  4864 TIP3 H1   HT     0.417000        1.0080           0
+    8381 WT1  4864 TIP3 H2   HT     0.417000        1.0080           0
+    8382 WT1  4865 TIP3 OH2  OT    -0.834000       15.9994           0
+    8383 WT1  4865 TIP3 H1   HT     0.417000        1.0080           0
+    8384 WT1  4865 TIP3 H2   HT     0.417000        1.0080           0
+    8385 WT1  4866 TIP3 OH2  OT    -0.834000       15.9994           0
+    8386 WT1  4866 TIP3 H1   HT     0.417000        1.0080           0
+    8387 WT1  4866 TIP3 H2   HT     0.417000        1.0080           0
+    8388 WT1  4867 TIP3 OH2  OT    -0.834000       15.9994           0
+    8389 WT1  4867 TIP3 H1   HT     0.417000        1.0080           0
+    8390 WT1  4867 TIP3 H2   HT     0.417000        1.0080           0
+    8391 WT1  4872 TIP3 OH2  OT    -0.834000       15.9994           0
+    8392 WT1  4872 TIP3 H1   HT     0.417000        1.0080           0
+    8393 WT1  4872 TIP3 H2   HT     0.417000        1.0080           0
+    8394 WT1  4875 TIP3 OH2  OT    -0.834000       15.9994           0
+    8395 WT1  4875 TIP3 H1   HT     0.417000        1.0080           0
+    8396 WT1  4875 TIP3 H2   HT     0.417000        1.0080           0
+    8397 WT1  4878 TIP3 OH2  OT    -0.834000       15.9994           0
+    8398 WT1  4878 TIP3 H1   HT     0.417000        1.0080           0
+    8399 WT1  4878 TIP3 H2   HT     0.417000        1.0080           0
+    8400 WT1  4879 TIP3 OH2  OT    -0.834000       15.9994           0
+    8401 WT1  4879 TIP3 H1   HT     0.417000        1.0080           0
+    8402 WT1  4879 TIP3 H2   HT     0.417000        1.0080           0
+    8403 WT1  4880 TIP3 OH2  OT    -0.834000       15.9994           0
+    8404 WT1  4880 TIP3 H1   HT     0.417000        1.0080           0
+    8405 WT1  4880 TIP3 H2   HT     0.417000        1.0080           0
+    8406 WT1  4881 TIP3 OH2  OT    -0.834000       15.9994           0
+    8407 WT1  4881 TIP3 H1   HT     0.417000        1.0080           0
+    8408 WT1  4881 TIP3 H2   HT     0.417000        1.0080           0
+    8409 WT1  4882 TIP3 OH2  OT    -0.834000       15.9994           0
+    8410 WT1  4882 TIP3 H1   HT     0.417000        1.0080           0
+    8411 WT1  4882 TIP3 H2   HT     0.417000        1.0080           0
+    8412 WT1  4883 TIP3 OH2  OT    -0.834000       15.9994           0
+    8413 WT1  4883 TIP3 H1   HT     0.417000        1.0080           0
+    8414 WT1  4883 TIP3 H2   HT     0.417000        1.0080           0
+    8415 WT1  4884 TIP3 OH2  OT    -0.834000       15.9994           0
+    8416 WT1  4884 TIP3 H1   HT     0.417000        1.0080           0
+    8417 WT1  4884 TIP3 H2   HT     0.417000        1.0080           0
+    8418 WT1  4885 TIP3 OH2  OT    -0.834000       15.9994           0
+    8419 WT1  4885 TIP3 H1   HT     0.417000        1.0080           0
+    8420 WT1  4885 TIP3 H2   HT     0.417000        1.0080           0
+    8421 WT1  4887 TIP3 OH2  OT    -0.834000       15.9994           0
+    8422 WT1  4887 TIP3 H1   HT     0.417000        1.0080           0
+    8423 WT1  4887 TIP3 H2   HT     0.417000        1.0080           0
+    8424 WT1  4890 TIP3 OH2  OT    -0.834000       15.9994           0
+    8425 WT1  4890 TIP3 H1   HT     0.417000        1.0080           0
+    8426 WT1  4890 TIP3 H2   HT     0.417000        1.0080           0
+    8427 WT1  4893 TIP3 OH2  OT    -0.834000       15.9994           0
+    8428 WT1  4893 TIP3 H1   HT     0.417000        1.0080           0
+    8429 WT1  4893 TIP3 H2   HT     0.417000        1.0080           0
+    8430 WT1  4896 TIP3 OH2  OT    -0.834000       15.9994           0
+    8431 WT1  4896 TIP3 H1   HT     0.417000        1.0080           0
+    8432 WT1  4896 TIP3 H2   HT     0.417000        1.0080           0
+    8433 WT1  4897 TIP3 OH2  OT    -0.834000       15.9994           0
+    8434 WT1  4897 TIP3 H1   HT     0.417000        1.0080           0
+    8435 WT1  4897 TIP3 H2   HT     0.417000        1.0080           0
+    8436 WT1  4899 TIP3 OH2  OT    -0.834000       15.9994           0
+    8437 WT1  4899 TIP3 H1   HT     0.417000        1.0080           0
+    8438 WT1  4899 TIP3 H2   HT     0.417000        1.0080           0
+    8439 WT1  4900 TIP3 OH2  OT    -0.834000       15.9994           0
+    8440 WT1  4900 TIP3 H1   HT     0.417000        1.0080           0
+    8441 WT1  4900 TIP3 H2   HT     0.417000        1.0080           0
+    8442 WT1  4901 TIP3 OH2  OT    -0.834000       15.9994           0
+    8443 WT1  4901 TIP3 H1   HT     0.417000        1.0080           0
+    8444 WT1  4901 TIP3 H2   HT     0.417000        1.0080           0
+    8445 WT1  4902 TIP3 OH2  OT    -0.834000       15.9994           0
+    8446 WT1  4902 TIP3 H1   HT     0.417000        1.0080           0
+    8447 WT1  4902 TIP3 H2   HT     0.417000        1.0080           0
+    8448 WT1  4903 TIP3 OH2  OT    -0.834000       15.9994           0
+    8449 WT1  4903 TIP3 H1   HT     0.417000        1.0080           0
+    8450 WT1  4903 TIP3 H2   HT     0.417000        1.0080           0
+    8451 WT1  4904 TIP3 OH2  OT    -0.834000       15.9994           0
+    8452 WT1  4904 TIP3 H1   HT     0.417000        1.0080           0
+    8453 WT1  4904 TIP3 H2   HT     0.417000        1.0080           0
+    8454 WT1  4905 TIP3 OH2  OT    -0.834000       15.9994           0
+    8455 WT1  4905 TIP3 H1   HT     0.417000        1.0080           0
+    8456 WT1  4905 TIP3 H2   HT     0.417000        1.0080           0
+    8457 WT1  4908 TIP3 OH2  OT    -0.834000       15.9994           0
+    8458 WT1  4908 TIP3 H1   HT     0.417000        1.0080           0
+    8459 WT1  4908 TIP3 H2   HT     0.417000        1.0080           0
+    8460 WT1  4911 TIP3 OH2  OT    -0.834000       15.9994           0
+    8461 WT1  4911 TIP3 H1   HT     0.417000        1.0080           0
+    8462 WT1  4911 TIP3 H2   HT     0.417000        1.0080           0
+    8463 WT1  4914 TIP3 OH2  OT    -0.834000       15.9994           0
+    8464 WT1  4914 TIP3 H1   HT     0.417000        1.0080           0
+    8465 WT1  4914 TIP3 H2   HT     0.417000        1.0080           0
+    8466 WT1  4915 TIP3 OH2  OT    -0.834000       15.9994           0
+    8467 WT1  4915 TIP3 H1   HT     0.417000        1.0080           0
+    8468 WT1  4915 TIP3 H2   HT     0.417000        1.0080           0
+    8469 WT1  4916 TIP3 OH2  OT    -0.834000       15.9994           0
+    8470 WT1  4916 TIP3 H1   HT     0.417000        1.0080           0
+    8471 WT1  4916 TIP3 H2   HT     0.417000        1.0080           0
+    8472 WT1  4918 TIP3 OH2  OT    -0.834000       15.9994           0
+    8473 WT1  4918 TIP3 H1   HT     0.417000        1.0080           0
+    8474 WT1  4918 TIP3 H2   HT     0.417000        1.0080           0
+    8475 WT1  4919 TIP3 OH2  OT    -0.834000       15.9994           0
+    8476 WT1  4919 TIP3 H1   HT     0.417000        1.0080           0
+    8477 WT1  4919 TIP3 H2   HT     0.417000        1.0080           0
+    8478 WT1  4920 TIP3 OH2  OT    -0.834000       15.9994           0
+    8479 WT1  4920 TIP3 H1   HT     0.417000        1.0080           0
+    8480 WT1  4920 TIP3 H2   HT     0.417000        1.0080           0
+    8481 WT1  4922 TIP3 OH2  OT    -0.834000       15.9994           0
+    8482 WT1  4922 TIP3 H1   HT     0.417000        1.0080           0
+    8483 WT1  4922 TIP3 H2   HT     0.417000        1.0080           0
+    8484 WT1  4923 TIP3 OH2  OT    -0.834000       15.9994           0
+    8485 WT1  4923 TIP3 H1   HT     0.417000        1.0080           0
+    8486 WT1  4923 TIP3 H2   HT     0.417000        1.0080           0
+    8487 WT1  4924 TIP3 OH2  OT    -0.834000       15.9994           0
+    8488 WT1  4924 TIP3 H1   HT     0.417000        1.0080           0
+    8489 WT1  4924 TIP3 H2   HT     0.417000        1.0080           0
+    8490 WT1  4925 TIP3 OH2  OT    -0.834000       15.9994           0
+    8491 WT1  4925 TIP3 H1   HT     0.417000        1.0080           0
+    8492 WT1  4925 TIP3 H2   HT     0.417000        1.0080           0
+    8493 WT1  4926 TIP3 OH2  OT    -0.834000       15.9994           0
+    8494 WT1  4926 TIP3 H1   HT     0.417000        1.0080           0
+    8495 WT1  4926 TIP3 H2   HT     0.417000        1.0080           0
+    8496 WT1  4927 TIP3 OH2  OT    -0.834000       15.9994           0
+    8497 WT1  4927 TIP3 H1   HT     0.417000        1.0080           0
+    8498 WT1  4927 TIP3 H2   HT     0.417000        1.0080           0
+    8499 WT1  4930 TIP3 OH2  OT    -0.834000       15.9994           0
+    8500 WT1  4930 TIP3 H1   HT     0.417000        1.0080           0
+    8501 WT1  4930 TIP3 H2   HT     0.417000        1.0080           0
+    8502 WT1  4933 TIP3 OH2  OT    -0.834000       15.9994           0
+    8503 WT1  4933 TIP3 H1   HT     0.417000        1.0080           0
+    8504 WT1  4933 TIP3 H2   HT     0.417000        1.0080           0
+    8505 WT1  4936 TIP3 OH2  OT    -0.834000       15.9994           0
+    8506 WT1  4936 TIP3 H1   HT     0.417000        1.0080           0
+    8507 WT1  4936 TIP3 H2   HT     0.417000        1.0080           0
+    8508 WT1  4937 TIP3 OH2  OT    -0.834000       15.9994           0
+    8509 WT1  4937 TIP3 H1   HT     0.417000        1.0080           0
+    8510 WT1  4937 TIP3 H2   HT     0.417000        1.0080           0
+    8511 WT1  4941 TIP3 OH2  OT    -0.834000       15.9994           0
+    8512 WT1  4941 TIP3 H1   HT     0.417000        1.0080           0
+    8513 WT1  4941 TIP3 H2   HT     0.417000        1.0080           0
+    8514 WT1  4942 TIP3 OH2  OT    -0.834000       15.9994           0
+    8515 WT1  4942 TIP3 H1   HT     0.417000        1.0080           0
+    8516 WT1  4942 TIP3 H2   HT     0.417000        1.0080           0
+    8517 WT1  4945 TIP3 OH2  OT    -0.834000       15.9994           0
+    8518 WT1  4945 TIP3 H1   HT     0.417000        1.0080           0
+    8519 WT1  4945 TIP3 H2   HT     0.417000        1.0080           0
+    8520 WT1  4946 TIP3 OH2  OT    -0.834000       15.9994           0
+    8521 WT1  4946 TIP3 H1   HT     0.417000        1.0080           0
+    8522 WT1  4946 TIP3 H2   HT     0.417000        1.0080           0
+    8523 WT1  4947 TIP3 OH2  OT    -0.834000       15.9994           0
+    8524 WT1  4947 TIP3 H1   HT     0.417000        1.0080           0
+    8525 WT1  4947 TIP3 H2   HT     0.417000        1.0080           0
+    8526 WT1  4951 TIP3 OH2  OT    -0.834000       15.9994           0
+    8527 WT1  4951 TIP3 H1   HT     0.417000        1.0080           0
+    8528 WT1  4951 TIP3 H2   HT     0.417000        1.0080           0
+    8529 WT1  4957 TIP3 OH2  OT    -0.834000       15.9994           0
+    8530 WT1  4957 TIP3 H1   HT     0.417000        1.0080           0
+    8531 WT1  4957 TIP3 H2   HT     0.417000        1.0080           0
+    8532 WT1  4961 TIP3 OH2  OT    -0.834000       15.9994           0
+    8533 WT1  4961 TIP3 H1   HT     0.417000        1.0080           0
+    8534 WT1  4961 TIP3 H2   HT     0.417000        1.0080           0
+    8535 WT1  4963 TIP3 OH2  OT    -0.834000       15.9994           0
+    8536 WT1  4963 TIP3 H1   HT     0.417000        1.0080           0
+    8537 WT1  4963 TIP3 H2   HT     0.417000        1.0080           0
+    8538 WT1  4964 TIP3 OH2  OT    -0.834000       15.9994           0
+    8539 WT1  4964 TIP3 H1   HT     0.417000        1.0080           0
+    8540 WT1  4964 TIP3 H2   HT     0.417000        1.0080           0
+    8541 WT1  4965 TIP3 OH2  OT    -0.834000       15.9994           0
+    8542 WT1  4965 TIP3 H1   HT     0.417000        1.0080           0
+    8543 WT1  4965 TIP3 H2   HT     0.417000        1.0080           0
+    8544 WT1  4966 TIP3 OH2  OT    -0.834000       15.9994           0
+    8545 WT1  4966 TIP3 H1   HT     0.417000        1.0080           0
+    8546 WT1  4966 TIP3 H2   HT     0.417000        1.0080           0
+    8547 WT1  4971 TIP3 OH2  OT    -0.834000       15.9994           0
+    8548 WT1  4971 TIP3 H1   HT     0.417000        1.0080           0
+    8549 WT1  4971 TIP3 H2   HT     0.417000        1.0080           0
+    8550 WT1  4979 TIP3 OH2  OT    -0.834000       15.9994           0
+    8551 WT1  4979 TIP3 H1   HT     0.417000        1.0080           0
+    8552 WT1  4979 TIP3 H2   HT     0.417000        1.0080           0
+    8553 WT1  4980 TIP3 OH2  OT    -0.834000       15.9994           0
+    8554 WT1  4980 TIP3 H1   HT     0.417000        1.0080           0
+    8555 WT1  4980 TIP3 H2   HT     0.417000        1.0080           0
+    8556 WT1  4981 TIP3 OH2  OT    -0.834000       15.9994           0
+    8557 WT1  4981 TIP3 H1   HT     0.417000        1.0080           0
+    8558 WT1  4981 TIP3 H2   HT     0.417000        1.0080           0
+    8559 WT1  4982 TIP3 OH2  OT    -0.834000       15.9994           0
+    8560 WT1  4982 TIP3 H1   HT     0.417000        1.0080           0
+    8561 WT1  4982 TIP3 H2   HT     0.417000        1.0080           0
+    8562 WT1  4983 TIP3 OH2  OT    -0.834000       15.9994           0
+    8563 WT1  4983 TIP3 H1   HT     0.417000        1.0080           0
+    8564 WT1  4983 TIP3 H2   HT     0.417000        1.0080           0
+    8565 WT1  4985 TIP3 OH2  OT    -0.834000       15.9994           0
+    8566 WT1  4985 TIP3 H1   HT     0.417000        1.0080           0
+    8567 WT1  4985 TIP3 H2   HT     0.417000        1.0080           0
+    8568 WT1  4986 TIP3 OH2  OT    -0.834000       15.9994           0
+    8569 WT1  4986 TIP3 H1   HT     0.417000        1.0080           0
+    8570 WT1  4986 TIP3 H2   HT     0.417000        1.0080           0
+    8571 WT1  4987 TIP3 OH2  OT    -0.834000       15.9994           0
+    8572 WT1  4987 TIP3 H1   HT     0.417000        1.0080           0
+    8573 WT1  4987 TIP3 H2   HT     0.417000        1.0080           0
+    8574 WT1  4988 TIP3 OH2  OT    -0.834000       15.9994           0
+    8575 WT1  4988 TIP3 H1   HT     0.417000        1.0080           0
+    8576 WT1  4988 TIP3 H2   HT     0.417000        1.0080           0
+    8577 WT1  4989 TIP3 OH2  OT    -0.834000       15.9994           0
+    8578 WT1  4989 TIP3 H1   HT     0.417000        1.0080           0
+    8579 WT1  4989 TIP3 H2   HT     0.417000        1.0080           0
+    8580 WT1  4991 TIP3 OH2  OT    -0.834000       15.9994           0
+    8581 WT1  4991 TIP3 H1   HT     0.417000        1.0080           0
+    8582 WT1  4991 TIP3 H2   HT     0.417000        1.0080           0
+    8583 WT1  4993 TIP3 OH2  OT    -0.834000       15.9994           0
+    8584 WT1  4993 TIP3 H1   HT     0.417000        1.0080           0
+    8585 WT1  4993 TIP3 H2   HT     0.417000        1.0080           0
+    8586 WT1  4995 TIP3 OH2  OT    -0.834000       15.9994           0
+    8587 WT1  4995 TIP3 H1   HT     0.417000        1.0080           0
+    8588 WT1  4995 TIP3 H2   HT     0.417000        1.0080           0
+    8589 WT1  4996 TIP3 OH2  OT    -0.834000       15.9994           0
+    8590 WT1  4996 TIP3 H1   HT     0.417000        1.0080           0
+    8591 WT1  4996 TIP3 H2   HT     0.417000        1.0080           0
+    8592 WT1  4998 TIP3 OH2  OT    -0.834000       15.9994           0
+    8593 WT1  4998 TIP3 H1   HT     0.417000        1.0080           0
+    8594 WT1  4998 TIP3 H2   HT     0.417000        1.0080           0
+    8595 WT1  4999 TIP3 OH2  OT    -0.834000       15.9994           0
+    8596 WT1  4999 TIP3 H1   HT     0.417000        1.0080           0
+    8597 WT1  4999 TIP3 H2   HT     0.417000        1.0080           0
+    8598 WT1  5000 TIP3 OH2  OT    -0.834000       15.9994           0
+    8599 WT1  5000 TIP3 H1   HT     0.417000        1.0080           0
+    8600 WT1  5000 TIP3 H2   HT     0.417000        1.0080           0
+    8601 WT1  5001 TIP3 OH2  OT    -0.834000       15.9994           0
+    8602 WT1  5001 TIP3 H1   HT     0.417000        1.0080           0
+    8603 WT1  5001 TIP3 H2   HT     0.417000        1.0080           0
+    8604 WT1  5002 TIP3 OH2  OT    -0.834000       15.9994           0
+    8605 WT1  5002 TIP3 H1   HT     0.417000        1.0080           0
+    8606 WT1  5002 TIP3 H2   HT     0.417000        1.0080           0
+    8607 WT1  5003 TIP3 OH2  OT    -0.834000       15.9994           0
+    8608 WT1  5003 TIP3 H1   HT     0.417000        1.0080           0
+    8609 WT1  5003 TIP3 H2   HT     0.417000        1.0080           0
+    8610 WT1  5005 TIP3 OH2  OT    -0.834000       15.9994           0
+    8611 WT1  5005 TIP3 H1   HT     0.417000        1.0080           0
+    8612 WT1  5005 TIP3 H2   HT     0.417000        1.0080           0
+    8613 WT1  5007 TIP3 OH2  OT    -0.834000       15.9994           0
+    8614 WT1  5007 TIP3 H1   HT     0.417000        1.0080           0
+    8615 WT1  5007 TIP3 H2   HT     0.417000        1.0080           0
+    8616 WT1  5009 TIP3 OH2  OT    -0.834000       15.9994           0
+    8617 WT1  5009 TIP3 H1   HT     0.417000        1.0080           0
+    8618 WT1  5009 TIP3 H2   HT     0.417000        1.0080           0
+    8619 WT1  5010 TIP3 OH2  OT    -0.834000       15.9994           0
+    8620 WT1  5010 TIP3 H1   HT     0.417000        1.0080           0
+    8621 WT1  5010 TIP3 H2   HT     0.417000        1.0080           0
+    8622 WT1  5012 TIP3 OH2  OT    -0.834000       15.9994           0
+    8623 WT1  5012 TIP3 H1   HT     0.417000        1.0080           0
+    8624 WT1  5012 TIP3 H2   HT     0.417000        1.0080           0
+    8625 WT1  5013 TIP3 OH2  OT    -0.834000       15.9994           0
+    8626 WT1  5013 TIP3 H1   HT     0.417000        1.0080           0
+    8627 WT1  5013 TIP3 H2   HT     0.417000        1.0080           0
+    8628 WT1  5021 TIP3 OH2  OT    -0.834000       15.9994           0
+    8629 WT1  5021 TIP3 H1   HT     0.417000        1.0080           0
+    8630 WT1  5021 TIP3 H2   HT     0.417000        1.0080           0
+    8631 WT1  5023 TIP3 OH2  OT    -0.834000       15.9994           0
+    8632 WT1  5023 TIP3 H1   HT     0.417000        1.0080           0
+    8633 WT1  5023 TIP3 H2   HT     0.417000        1.0080           0
+    8634 WT1  5024 TIP3 OH2  OT    -0.834000       15.9994           0
+    8635 WT1  5024 TIP3 H1   HT     0.417000        1.0080           0
+    8636 WT1  5024 TIP3 H2   HT     0.417000        1.0080           0
+    8637 WT1  5026 TIP3 OH2  OT    -0.834000       15.9994           0
+    8638 WT1  5026 TIP3 H1   HT     0.417000        1.0080           0
+    8639 WT1  5026 TIP3 H2   HT     0.417000        1.0080           0
+    8640 WT1  5027 TIP3 OH2  OT    -0.834000       15.9994           0
+    8641 WT1  5027 TIP3 H1   HT     0.417000        1.0080           0
+    8642 WT1  5027 TIP3 H2   HT     0.417000        1.0080           0
+    8643 WT1  5028 TIP3 OH2  OT    -0.834000       15.9994           0
+    8644 WT1  5028 TIP3 H1   HT     0.417000        1.0080           0
+    8645 WT1  5028 TIP3 H2   HT     0.417000        1.0080           0
+    8646 WT1  5029 TIP3 OH2  OT    -0.834000       15.9994           0
+    8647 WT1  5029 TIP3 H1   HT     0.417000        1.0080           0
+    8648 WT1  5029 TIP3 H2   HT     0.417000        1.0080           0
+    8649 WT1  5030 TIP3 OH2  OT    -0.834000       15.9994           0
+    8650 WT1  5030 TIP3 H1   HT     0.417000        1.0080           0
+    8651 WT1  5030 TIP3 H2   HT     0.417000        1.0080           0
+    8652 WT1  5042 TIP3 OH2  OT    -0.834000       15.9994           0
+    8653 WT1  5042 TIP3 H1   HT     0.417000        1.0080           0
+    8654 WT1  5042 TIP3 H2   HT     0.417000        1.0080           0
+    8655 WT1  5043 TIP3 OH2  OT    -0.834000       15.9994           0
+    8656 WT1  5043 TIP3 H1   HT     0.417000        1.0080           0
+    8657 WT1  5043 TIP3 H2   HT     0.417000        1.0080           0
+    8658 WT1  5044 TIP3 OH2  OT    -0.834000       15.9994           0
+    8659 WT1  5044 TIP3 H1   HT     0.417000        1.0080           0
+    8660 WT1  5044 TIP3 H2   HT     0.417000        1.0080           0
+    8661 WT1  5047 TIP3 OH2  OT    -0.834000       15.9994           0
+    8662 WT1  5047 TIP3 H1   HT     0.417000        1.0080           0
+    8663 WT1  5047 TIP3 H2   HT     0.417000        1.0080           0
+    8664 WT1  5048 TIP3 OH2  OT    -0.834000       15.9994           0
+    8665 WT1  5048 TIP3 H1   HT     0.417000        1.0080           0
+    8666 WT1  5048 TIP3 H2   HT     0.417000        1.0080           0
+    8667 WT1  5049 TIP3 OH2  OT    -0.834000       15.9994           0
+    8668 WT1  5049 TIP3 H1   HT     0.417000        1.0080           0
+    8669 WT1  5049 TIP3 H2   HT     0.417000        1.0080           0
+    8670 WT1  5050 TIP3 OH2  OT    -0.834000       15.9994           0
+    8671 WT1  5050 TIP3 H1   HT     0.417000        1.0080           0
+    8672 WT1  5050 TIP3 H2   HT     0.417000        1.0080           0
+    8673 WT1  5053 TIP3 OH2  OT    -0.834000       15.9994           0
+    8674 WT1  5053 TIP3 H1   HT     0.417000        1.0080           0
+    8675 WT1  5053 TIP3 H2   HT     0.417000        1.0080           0
+    8676 WT1  5055 TIP3 OH2  OT    -0.834000       15.9994           0
+    8677 WT1  5055 TIP3 H1   HT     0.417000        1.0080           0
+    8678 WT1  5055 TIP3 H2   HT     0.417000        1.0080           0
+    8679 WT1  5056 TIP3 OH2  OT    -0.834000       15.9994           0
+    8680 WT1  5056 TIP3 H1   HT     0.417000        1.0080           0
+    8681 WT1  5056 TIP3 H2   HT     0.417000        1.0080           0
+    8682 WT1  5060 TIP3 OH2  OT    -0.834000       15.9994           0
+    8683 WT1  5060 TIP3 H1   HT     0.417000        1.0080           0
+    8684 WT1  5060 TIP3 H2   HT     0.417000        1.0080           0
+    8685 WT1  5061 TIP3 OH2  OT    -0.834000       15.9994           0
+    8686 WT1  5061 TIP3 H1   HT     0.417000        1.0080           0
+    8687 WT1  5061 TIP3 H2   HT     0.417000        1.0080           0
+    8688 WT1  5063 TIP3 OH2  OT    -0.834000       15.9994           0
+    8689 WT1  5063 TIP3 H1   HT     0.417000        1.0080           0
+    8690 WT1  5063 TIP3 H2   HT     0.417000        1.0080           0
+    8691 WT1  5064 TIP3 OH2  OT    -0.834000       15.9994           0
+    8692 WT1  5064 TIP3 H1   HT     0.417000        1.0080           0
+    8693 WT1  5064 TIP3 H2   HT     0.417000        1.0080           0
+    8694 WT1  5065 TIP3 OH2  OT    -0.834000       15.9994           0
+    8695 WT1  5065 TIP3 H1   HT     0.417000        1.0080           0
+    8696 WT1  5065 TIP3 H2   HT     0.417000        1.0080           0
+    8697 WT1  5066 TIP3 OH2  OT    -0.834000       15.9994           0
+    8698 WT1  5066 TIP3 H1   HT     0.417000        1.0080           0
+    8699 WT1  5066 TIP3 H2   HT     0.417000        1.0080           0
+    8700 WT1  5067 TIP3 OH2  OT    -0.834000       15.9994           0
+    8701 WT1  5067 TIP3 H1   HT     0.417000        1.0080           0
+    8702 WT1  5067 TIP3 H2   HT     0.417000        1.0080           0
+    8703 WT1  5068 TIP3 OH2  OT    -0.834000       15.9994           0
+    8704 WT1  5068 TIP3 H1   HT     0.417000        1.0080           0
+    8705 WT1  5068 TIP3 H2   HT     0.417000        1.0080           0
+    8706 WT1  5069 TIP3 OH2  OT    -0.834000       15.9994           0
+    8707 WT1  5069 TIP3 H1   HT     0.417000        1.0080           0
+    8708 WT1  5069 TIP3 H2   HT     0.417000        1.0080           0
+    8709 WT1  5071 TIP3 OH2  OT    -0.834000       15.9994           0
+    8710 WT1  5071 TIP3 H1   HT     0.417000        1.0080           0
+    8711 WT1  5071 TIP3 H2   HT     0.417000        1.0080           0
+    8712 WT1  5075 TIP3 OH2  OT    -0.834000       15.9994           0
+    8713 WT1  5075 TIP3 H1   HT     0.417000        1.0080           0
+    8714 WT1  5075 TIP3 H2   HT     0.417000        1.0080           0
+    8715 WT1  5086 TIP3 OH2  OT    -0.834000       15.9994           0
+    8716 WT1  5086 TIP3 H1   HT     0.417000        1.0080           0
+    8717 WT1  5086 TIP3 H2   HT     0.417000        1.0080           0
+    8718 WT1  5087 TIP3 OH2  OT    -0.834000       15.9994           0
+    8719 WT1  5087 TIP3 H1   HT     0.417000        1.0080           0
+    8720 WT1  5087 TIP3 H2   HT     0.417000        1.0080           0
+    8721 WT1  5088 TIP3 OH2  OT    -0.834000       15.9994           0
+    8722 WT1  5088 TIP3 H1   HT     0.417000        1.0080           0
+    8723 WT1  5088 TIP3 H2   HT     0.417000        1.0080           0
+    8724 WT1  5089 TIP3 OH2  OT    -0.834000       15.9994           0
+    8725 WT1  5089 TIP3 H1   HT     0.417000        1.0080           0
+    8726 WT1  5089 TIP3 H2   HT     0.417000        1.0080           0
+    8727 WT1  5090 TIP3 OH2  OT    -0.834000       15.9994           0
+    8728 WT1  5090 TIP3 H1   HT     0.417000        1.0080           0
+    8729 WT1  5090 TIP3 H2   HT     0.417000        1.0080           0
+    8730 WT1  5091 TIP3 OH2  OT    -0.834000       15.9994           0
+    8731 WT1  5091 TIP3 H1   HT     0.417000        1.0080           0
+    8732 WT1  5091 TIP3 H2   HT     0.417000        1.0080           0
+    8733 WT1  5093 TIP3 OH2  OT    -0.834000       15.9994           0
+    8734 WT1  5093 TIP3 H1   HT     0.417000        1.0080           0
+    8735 WT1  5093 TIP3 H2   HT     0.417000        1.0080           0
+    8736 WT1  5095 TIP3 OH2  OT    -0.834000       15.9994           0
+    8737 WT1  5095 TIP3 H1   HT     0.417000        1.0080           0
+    8738 WT1  5095 TIP3 H2   HT     0.417000        1.0080           0
+    8739 WT1  5098 TIP3 OH2  OT    -0.834000       15.9994           0
+    8740 WT1  5098 TIP3 H1   HT     0.417000        1.0080           0
+    8741 WT1  5098 TIP3 H2   HT     0.417000        1.0080           0
+    8742 WT1  5104 TIP3 OH2  OT    -0.834000       15.9994           0
+    8743 WT1  5104 TIP3 H1   HT     0.417000        1.0080           0
+    8744 WT1  5104 TIP3 H2   HT     0.417000        1.0080           0
+    8745 WT1  5106 TIP3 OH2  OT    -0.834000       15.9994           0
+    8746 WT1  5106 TIP3 H1   HT     0.417000        1.0080           0
+    8747 WT1  5106 TIP3 H2   HT     0.417000        1.0080           0
+    8748 WT1  5108 TIP3 OH2  OT    -0.834000       15.9994           0
+    8749 WT1  5108 TIP3 H1   HT     0.417000        1.0080           0
+    8750 WT1  5108 TIP3 H2   HT     0.417000        1.0080           0
+    8751 WT1  5109 TIP3 OH2  OT    -0.834000       15.9994           0
+    8752 WT1  5109 TIP3 H1   HT     0.417000        1.0080           0
+    8753 WT1  5109 TIP3 H2   HT     0.417000        1.0080           0
+    8754 WT1  5110 TIP3 OH2  OT    -0.834000       15.9994           0
+    8755 WT1  5110 TIP3 H1   HT     0.417000        1.0080           0
+    8756 WT1  5110 TIP3 H2   HT     0.417000        1.0080           0
+    8757 WT1  5111 TIP3 OH2  OT    -0.834000       15.9994           0
+    8758 WT1  5111 TIP3 H1   HT     0.417000        1.0080           0
+    8759 WT1  5111 TIP3 H2   HT     0.417000        1.0080           0
+    8760 WT1  5112 TIP3 OH2  OT    -0.834000       15.9994           0
+    8761 WT1  5112 TIP3 H1   HT     0.417000        1.0080           0
+    8762 WT1  5112 TIP3 H2   HT     0.417000        1.0080           0
+    8763 WT1  5113 TIP3 OH2  OT    -0.834000       15.9994           0
+    8764 WT1  5113 TIP3 H1   HT     0.417000        1.0080           0
+    8765 WT1  5113 TIP3 H2   HT     0.417000        1.0080           0
+    8766 WT1  5115 TIP3 OH2  OT    -0.834000       15.9994           0
+    8767 WT1  5115 TIP3 H1   HT     0.417000        1.0080           0
+    8768 WT1  5115 TIP3 H2   HT     0.417000        1.0080           0
+    8769 WT1  5117 TIP3 OH2  OT    -0.834000       15.9994           0
+    8770 WT1  5117 TIP3 H1   HT     0.417000        1.0080           0
+    8771 WT1  5117 TIP3 H2   HT     0.417000        1.0080           0
+    8772 WT1  5118 TIP3 OH2  OT    -0.834000       15.9994           0
+    8773 WT1  5118 TIP3 H1   HT     0.417000        1.0080           0
+    8774 WT1  5118 TIP3 H2   HT     0.417000        1.0080           0
+    8775 WT1  5121 TIP3 OH2  OT    -0.834000       15.9994           0
+    8776 WT1  5121 TIP3 H1   HT     0.417000        1.0080           0
+    8777 WT1  5121 TIP3 H2   HT     0.417000        1.0080           0
+    8778 WT1  5125 TIP3 OH2  OT    -0.834000       15.9994           0
+    8779 WT1  5125 TIP3 H1   HT     0.417000        1.0080           0
+    8780 WT1  5125 TIP3 H2   HT     0.417000        1.0080           0
+    8781 WT1  5126 TIP3 OH2  OT    -0.834000       15.9994           0
+    8782 WT1  5126 TIP3 H1   HT     0.417000        1.0080           0
+    8783 WT1  5126 TIP3 H2   HT     0.417000        1.0080           0
+    8784 WT1  5127 TIP3 OH2  OT    -0.834000       15.9994           0
+    8785 WT1  5127 TIP3 H1   HT     0.417000        1.0080           0
+    8786 WT1  5127 TIP3 H2   HT     0.417000        1.0080           0
+    8787 WT1  5128 TIP3 OH2  OT    -0.834000       15.9994           0
+    8788 WT1  5128 TIP3 H1   HT     0.417000        1.0080           0
+    8789 WT1  5128 TIP3 H2   HT     0.417000        1.0080           0
+    8790 WT1  5129 TIP3 OH2  OT    -0.834000       15.9994           0
+    8791 WT1  5129 TIP3 H1   HT     0.417000        1.0080           0
+    8792 WT1  5129 TIP3 H2   HT     0.417000        1.0080           0
+    8793 WT1  5130 TIP3 OH2  OT    -0.834000       15.9994           0
+    8794 WT1  5130 TIP3 H1   HT     0.417000        1.0080           0
+    8795 WT1  5130 TIP3 H2   HT     0.417000        1.0080           0
+    8796 WT1  5131 TIP3 OH2  OT    -0.834000       15.9994           0
+    8797 WT1  5131 TIP3 H1   HT     0.417000        1.0080           0
+    8798 WT1  5131 TIP3 H2   HT     0.417000        1.0080           0
+    8799 WT1  5132 TIP3 OH2  OT    -0.834000       15.9994           0
+    8800 WT1  5132 TIP3 H1   HT     0.417000        1.0080           0
+    8801 WT1  5132 TIP3 H2   HT     0.417000        1.0080           0
+    8802 WT1  5133 TIP3 OH2  OT    -0.834000       15.9994           0
+    8803 WT1  5133 TIP3 H1   HT     0.417000        1.0080           0
+    8804 WT1  5133 TIP3 H2   HT     0.417000        1.0080           0
+    8805 WT1  5134 TIP3 OH2  OT    -0.834000       15.9994           0
+    8806 WT1  5134 TIP3 H1   HT     0.417000        1.0080           0
+    8807 WT1  5134 TIP3 H2   HT     0.417000        1.0080           0
+    8808 WT1  5136 TIP3 OH2  OT    -0.834000       15.9994           0
+    8809 WT1  5136 TIP3 H1   HT     0.417000        1.0080           0
+    8810 WT1  5136 TIP3 H2   HT     0.417000        1.0080           0
+    8811 WT1  5137 TIP3 OH2  OT    -0.834000       15.9994           0
+    8812 WT1  5137 TIP3 H1   HT     0.417000        1.0080           0
+    8813 WT1  5137 TIP3 H2   HT     0.417000        1.0080           0
+    8814 WT1  5140 TIP3 OH2  OT    -0.834000       15.9994           0
+    8815 WT1  5140 TIP3 H1   HT     0.417000        1.0080           0
+    8816 WT1  5140 TIP3 H2   HT     0.417000        1.0080           0
+    8817 WT1  5146 TIP3 OH2  OT    -0.834000       15.9994           0
+    8818 WT1  5146 TIP3 H1   HT     0.417000        1.0080           0
+    8819 WT1  5146 TIP3 H2   HT     0.417000        1.0080           0
+    8820 WT1  5147 TIP3 OH2  OT    -0.834000       15.9994           0
+    8821 WT1  5147 TIP3 H1   HT     0.417000        1.0080           0
+    8822 WT1  5147 TIP3 H2   HT     0.417000        1.0080           0
+    8823 WT1  5149 TIP3 OH2  OT    -0.834000       15.9994           0
+    8824 WT1  5149 TIP3 H1   HT     0.417000        1.0080           0
+    8825 WT1  5149 TIP3 H2   HT     0.417000        1.0080           0
+    8826 WT1  5150 TIP3 OH2  OT    -0.834000       15.9994           0
+    8827 WT1  5150 TIP3 H1   HT     0.417000        1.0080           0
+    8828 WT1  5150 TIP3 H2   HT     0.417000        1.0080           0
+    8829 WT1  5152 TIP3 OH2  OT    -0.834000       15.9994           0
+    8830 WT1  5152 TIP3 H1   HT     0.417000        1.0080           0
+    8831 WT1  5152 TIP3 H2   HT     0.417000        1.0080           0
+    8832 WT1  5153 TIP3 OH2  OT    -0.834000       15.9994           0
+    8833 WT1  5153 TIP3 H1   HT     0.417000        1.0080           0
+    8834 WT1  5153 TIP3 H2   HT     0.417000        1.0080           0
+    8835 WT1  5154 TIP3 OH2  OT    -0.834000       15.9994           0
+    8836 WT1  5154 TIP3 H1   HT     0.417000        1.0080           0
+    8837 WT1  5154 TIP3 H2   HT     0.417000        1.0080           0
+    8838 WT1  5156 TIP3 OH2  OT    -0.834000       15.9994           0
+    8839 WT1  5156 TIP3 H1   HT     0.417000        1.0080           0
+    8840 WT1  5156 TIP3 H2   HT     0.417000        1.0080           0
+    8841 WT1  5157 TIP3 OH2  OT    -0.834000       15.9994           0
+    8842 WT1  5157 TIP3 H1   HT     0.417000        1.0080           0
+    8843 WT1  5157 TIP3 H2   HT     0.417000        1.0080           0
+    8844 WT1  5158 TIP3 OH2  OT    -0.834000       15.9994           0
+    8845 WT1  5158 TIP3 H1   HT     0.417000        1.0080           0
+    8846 WT1  5158 TIP3 H2   HT     0.417000        1.0080           0
+    8847 WT1  5161 TIP3 OH2  OT    -0.834000       15.9994           0
+    8848 WT1  5161 TIP3 H1   HT     0.417000        1.0080           0
+    8849 WT1  5161 TIP3 H2   HT     0.417000        1.0080           0
+    8850 WT1  5162 TIP3 OH2  OT    -0.834000       15.9994           0
+    8851 WT1  5162 TIP3 H1   HT     0.417000        1.0080           0
+    8852 WT1  5162 TIP3 H2   HT     0.417000        1.0080           0
+    8853 WT1  5164 TIP3 OH2  OT    -0.834000       15.9994           0
+    8854 WT1  5164 TIP3 H1   HT     0.417000        1.0080           0
+    8855 WT1  5164 TIP3 H2   HT     0.417000        1.0080           0
+    8856 WT1  5165 TIP3 OH2  OT    -0.834000       15.9994           0
+    8857 WT1  5165 TIP3 H1   HT     0.417000        1.0080           0
+    8858 WT1  5165 TIP3 H2   HT     0.417000        1.0080           0
+    8859 WT1  5168 TIP3 OH2  OT    -0.834000       15.9994           0
+    8860 WT1  5168 TIP3 H1   HT     0.417000        1.0080           0
+    8861 WT1  5168 TIP3 H2   HT     0.417000        1.0080           0
+    8862 WT1  5171 TIP3 OH2  OT    -0.834000       15.9994           0
+    8863 WT1  5171 TIP3 H1   HT     0.417000        1.0080           0
+    8864 WT1  5171 TIP3 H2   HT     0.417000        1.0080           0
+    8865 WT1  5172 TIP3 OH2  OT    -0.834000       15.9994           0
+    8866 WT1  5172 TIP3 H1   HT     0.417000        1.0080           0
+    8867 WT1  5172 TIP3 H2   HT     0.417000        1.0080           0
+    8868 WT1  5176 TIP3 OH2  OT    -0.834000       15.9994           0
+    8869 WT1  5176 TIP3 H1   HT     0.417000        1.0080           0
+    8870 WT1  5176 TIP3 H2   HT     0.417000        1.0080           0
+    8871 WT1  5178 TIP3 OH2  OT    -0.834000       15.9994           0
+    8872 WT1  5178 TIP3 H1   HT     0.417000        1.0080           0
+    8873 WT1  5178 TIP3 H2   HT     0.417000        1.0080           0
+    8874 WT1  5180 TIP3 OH2  OT    -0.834000       15.9994           0
+    8875 WT1  5180 TIP3 H1   HT     0.417000        1.0080           0
+    8876 WT1  5180 TIP3 H2   HT     0.417000        1.0080           0
+    8877 WT1  5182 TIP3 OH2  OT    -0.834000       15.9994           0
+    8878 WT1  5182 TIP3 H1   HT     0.417000        1.0080           0
+    8879 WT1  5182 TIP3 H2   HT     0.417000        1.0080           0
+    8880 WT1  5186 TIP3 OH2  OT    -0.834000       15.9994           0
+    8881 WT1  5186 TIP3 H1   HT     0.417000        1.0080           0
+    8882 WT1  5186 TIP3 H2   HT     0.417000        1.0080           0
+    8883 WT1  5188 TIP3 OH2  OT    -0.834000       15.9994           0
+    8884 WT1  5188 TIP3 H1   HT     0.417000        1.0080           0
+    8885 WT1  5188 TIP3 H2   HT     0.417000        1.0080           0
+    8886 WT1  5189 TIP3 OH2  OT    -0.834000       15.9994           0
+    8887 WT1  5189 TIP3 H1   HT     0.417000        1.0080           0
+    8888 WT1  5189 TIP3 H2   HT     0.417000        1.0080           0
+    8889 WT1  5190 TIP3 OH2  OT    -0.834000       15.9994           0
+    8890 WT1  5190 TIP3 H1   HT     0.417000        1.0080           0
+    8891 WT1  5190 TIP3 H2   HT     0.417000        1.0080           0
+    8892 WT1  5191 TIP3 OH2  OT    -0.834000       15.9994           0
+    8893 WT1  5191 TIP3 H1   HT     0.417000        1.0080           0
+    8894 WT1  5191 TIP3 H2   HT     0.417000        1.0080           0
+    8895 WT1  5192 TIP3 OH2  OT    -0.834000       15.9994           0
+    8896 WT1  5192 TIP3 H1   HT     0.417000        1.0080           0
+    8897 WT1  5192 TIP3 H2   HT     0.417000        1.0080           0
+    8898 WT1  5194 TIP3 OH2  OT    -0.834000       15.9994           0
+    8899 WT1  5194 TIP3 H1   HT     0.417000        1.0080           0
+    8900 WT1  5194 TIP3 H2   HT     0.417000        1.0080           0
+    8901 WT1  5195 TIP3 OH2  OT    -0.834000       15.9994           0
+    8902 WT1  5195 TIP3 H1   HT     0.417000        1.0080           0
+    8903 WT1  5195 TIP3 H2   HT     0.417000        1.0080           0
+    8904 WT1  5196 TIP3 OH2  OT    -0.834000       15.9994           0
+    8905 WT1  5196 TIP3 H1   HT     0.417000        1.0080           0
+    8906 WT1  5196 TIP3 H2   HT     0.417000        1.0080           0
+    8907 WT1  5197 TIP3 OH2  OT    -0.834000       15.9994           0
+    8908 WT1  5197 TIP3 H1   HT     0.417000        1.0080           0
+    8909 WT1  5197 TIP3 H2   HT     0.417000        1.0080           0
+    8910 WT1  5198 TIP3 OH2  OT    -0.834000       15.9994           0
+    8911 WT1  5198 TIP3 H1   HT     0.417000        1.0080           0
+    8912 WT1  5198 TIP3 H2   HT     0.417000        1.0080           0
+    8913 WT1  5199 TIP3 OH2  OT    -0.834000       15.9994           0
+    8914 WT1  5199 TIP3 H1   HT     0.417000        1.0080           0
+    8915 WT1  5199 TIP3 H2   HT     0.417000        1.0080           0
+    8916 WT1  5200 TIP3 OH2  OT    -0.834000       15.9994           0
+    8917 WT1  5200 TIP3 H1   HT     0.417000        1.0080           0
+    8918 WT1  5200 TIP3 H2   HT     0.417000        1.0080           0
+    8919 WT1  5201 TIP3 OH2  OT    -0.834000       15.9994           0
+    8920 WT1  5201 TIP3 H1   HT     0.417000        1.0080           0
+    8921 WT1  5201 TIP3 H2   HT     0.417000        1.0080           0
+    8922 WT1  5205 TIP3 OH2  OT    -0.834000       15.9994           0
+    8923 WT1  5205 TIP3 H1   HT     0.417000        1.0080           0
+    8924 WT1  5205 TIP3 H2   HT     0.417000        1.0080           0
+    8925 WT1  5206 TIP3 OH2  OT    -0.834000       15.9994           0
+    8926 WT1  5206 TIP3 H1   HT     0.417000        1.0080           0
+    8927 WT1  5206 TIP3 H2   HT     0.417000        1.0080           0
+    8928 WT1  5211 TIP3 OH2  OT    -0.834000       15.9994           0
+    8929 WT1  5211 TIP3 H1   HT     0.417000        1.0080           0
+    8930 WT1  5211 TIP3 H2   HT     0.417000        1.0080           0
+    8931 WT1  5212 TIP3 OH2  OT    -0.834000       15.9994           0
+    8932 WT1  5212 TIP3 H1   HT     0.417000        1.0080           0
+    8933 WT1  5212 TIP3 H2   HT     0.417000        1.0080           0
+    8934 WT1  5214 TIP3 OH2  OT    -0.834000       15.9994           0
+    8935 WT1  5214 TIP3 H1   HT     0.417000        1.0080           0
+    8936 WT1  5214 TIP3 H2   HT     0.417000        1.0080           0
+    8937 WT1  5215 TIP3 OH2  OT    -0.834000       15.9994           0
+    8938 WT1  5215 TIP3 H1   HT     0.417000        1.0080           0
+    8939 WT1  5215 TIP3 H2   HT     0.417000        1.0080           0
+    8940 WT1  5216 TIP3 OH2  OT    -0.834000       15.9994           0
+    8941 WT1  5216 TIP3 H1   HT     0.417000        1.0080           0
+    8942 WT1  5216 TIP3 H2   HT     0.417000        1.0080           0
+    8943 WT1  5217 TIP3 OH2  OT    -0.834000       15.9994           0
+    8944 WT1  5217 TIP3 H1   HT     0.417000        1.0080           0
+    8945 WT1  5217 TIP3 H2   HT     0.417000        1.0080           0
+    8946 WT1  5218 TIP3 OH2  OT    -0.834000       15.9994           0
+    8947 WT1  5218 TIP3 H1   HT     0.417000        1.0080           0
+    8948 WT1  5218 TIP3 H2   HT     0.417000        1.0080           0
+    8949 WT1  5220 TIP3 OH2  OT    -0.834000       15.9994           0
+    8950 WT1  5220 TIP3 H1   HT     0.417000        1.0080           0
+    8951 WT1  5220 TIP3 H2   HT     0.417000        1.0080           0
+    8952 WT1  5221 TIP3 OH2  OT    -0.834000       15.9994           0
+    8953 WT1  5221 TIP3 H1   HT     0.417000        1.0080           0
+    8954 WT1  5221 TIP3 H2   HT     0.417000        1.0080           0
+    8955 WT1  5223 TIP3 OH2  OT    -0.834000       15.9994           0
+    8956 WT1  5223 TIP3 H1   HT     0.417000        1.0080           0
+    8957 WT1  5223 TIP3 H2   HT     0.417000        1.0080           0
+    8958 WT1  5224 TIP3 OH2  OT    -0.834000       15.9994           0
+    8959 WT1  5224 TIP3 H1   HT     0.417000        1.0080           0
+    8960 WT1  5224 TIP3 H2   HT     0.417000        1.0080           0
+    8961 WT1  5230 TIP3 OH2  OT    -0.834000       15.9994           0
+    8962 WT1  5230 TIP3 H1   HT     0.417000        1.0080           0
+    8963 WT1  5230 TIP3 H2   HT     0.417000        1.0080           0
+    8964 WT1  5231 TIP3 OH2  OT    -0.834000       15.9994           0
+    8965 WT1  5231 TIP3 H1   HT     0.417000        1.0080           0
+    8966 WT1  5231 TIP3 H2   HT     0.417000        1.0080           0
+    8967 WT1  5232 TIP3 OH2  OT    -0.834000       15.9994           0
+    8968 WT1  5232 TIP3 H1   HT     0.417000        1.0080           0
+    8969 WT1  5232 TIP3 H2   HT     0.417000        1.0080           0
+    8970 WT1  5233 TIP3 OH2  OT    -0.834000       15.9994           0
+    8971 WT1  5233 TIP3 H1   HT     0.417000        1.0080           0
+    8972 WT1  5233 TIP3 H2   HT     0.417000        1.0080           0
+    8973 WT1  5234 TIP3 OH2  OT    -0.834000       15.9994           0
+    8974 WT1  5234 TIP3 H1   HT     0.417000        1.0080           0
+    8975 WT1  5234 TIP3 H2   HT     0.417000        1.0080           0
+    8976 WT1  5235 TIP3 OH2  OT    -0.834000       15.9994           0
+    8977 WT1  5235 TIP3 H1   HT     0.417000        1.0080           0
+    8978 WT1  5235 TIP3 H2   HT     0.417000        1.0080           0
+    8979 WT1  5236 TIP3 OH2  OT    -0.834000       15.9994           0
+    8980 WT1  5236 TIP3 H1   HT     0.417000        1.0080           0
+    8981 WT1  5236 TIP3 H2   HT     0.417000        1.0080           0
+    8982 WT1  5237 TIP3 OH2  OT    -0.834000       15.9994           0
+    8983 WT1  5237 TIP3 H1   HT     0.417000        1.0080           0
+    8984 WT1  5237 TIP3 H2   HT     0.417000        1.0080           0
+    8985 WT1  5238 TIP3 OH2  OT    -0.834000       15.9994           0
+    8986 WT1  5238 TIP3 H1   HT     0.417000        1.0080           0
+    8987 WT1  5238 TIP3 H2   HT     0.417000        1.0080           0
+    8988 WT1  5240 TIP3 OH2  OT    -0.834000       15.9994           0
+    8989 WT1  5240 TIP3 H1   HT     0.417000        1.0080           0
+    8990 WT1  5240 TIP3 H2   HT     0.417000        1.0080           0
+    8991 WT1  5241 TIP3 OH2  OT    -0.834000       15.9994           0
+    8992 WT1  5241 TIP3 H1   HT     0.417000        1.0080           0
+    8993 WT1  5241 TIP3 H2   HT     0.417000        1.0080           0
+    8994 WT1  5242 TIP3 OH2  OT    -0.834000       15.9994           0
+    8995 WT1  5242 TIP3 H1   HT     0.417000        1.0080           0
+    8996 WT1  5242 TIP3 H2   HT     0.417000        1.0080           0
+    8997 WT1  5244 TIP3 OH2  OT    -0.834000       15.9994           0
+    8998 WT1  5244 TIP3 H1   HT     0.417000        1.0080           0
+    8999 WT1  5244 TIP3 H2   HT     0.417000        1.0080           0
+    9000 WT1  5251 TIP3 OH2  OT    -0.834000       15.9994           0
+    9001 WT1  5251 TIP3 H1   HT     0.417000        1.0080           0
+    9002 WT1  5251 TIP3 H2   HT     0.417000        1.0080           0
+    9003 WT1  5253 TIP3 OH2  OT    -0.834000       15.9994           0
+    9004 WT1  5253 TIP3 H1   HT     0.417000        1.0080           0
+    9005 WT1  5253 TIP3 H2   HT     0.417000        1.0080           0
+    9006 WT1  5255 TIP3 OH2  OT    -0.834000       15.9994           0
+    9007 WT1  5255 TIP3 H1   HT     0.417000        1.0080           0
+    9008 WT1  5255 TIP3 H2   HT     0.417000        1.0080           0
+    9009 WT1  5257 TIP3 OH2  OT    -0.834000       15.9994           0
+    9010 WT1  5257 TIP3 H1   HT     0.417000        1.0080           0
+    9011 WT1  5257 TIP3 H2   HT     0.417000        1.0080           0
+    9012 WT1  5258 TIP3 OH2  OT    -0.834000       15.9994           0
+    9013 WT1  5258 TIP3 H1   HT     0.417000        1.0080           0
+    9014 WT1  5258 TIP3 H2   HT     0.417000        1.0080           0
+    9015 WT1  5259 TIP3 OH2  OT    -0.834000       15.9994           0
+    9016 WT1  5259 TIP3 H1   HT     0.417000        1.0080           0
+    9017 WT1  5259 TIP3 H2   HT     0.417000        1.0080           0
+    9018 WT1  5260 TIP3 OH2  OT    -0.834000       15.9994           0
+    9019 WT1  5260 TIP3 H1   HT     0.417000        1.0080           0
+    9020 WT1  5260 TIP3 H2   HT     0.417000        1.0080           0
+    9021 WT1  5261 TIP3 OH2  OT    -0.834000       15.9994           0
+    9022 WT1  5261 TIP3 H1   HT     0.417000        1.0080           0
+    9023 WT1  5261 TIP3 H2   HT     0.417000        1.0080           0
+    9024 WT1  5262 TIP3 OH2  OT    -0.834000       15.9994           0
+    9025 WT1  5262 TIP3 H1   HT     0.417000        1.0080           0
+    9026 WT1  5262 TIP3 H2   HT     0.417000        1.0080           0
+    9027 WT1  5263 TIP3 OH2  OT    -0.834000       15.9994           0
+    9028 WT1  5263 TIP3 H1   HT     0.417000        1.0080           0
+    9029 WT1  5263 TIP3 H2   HT     0.417000        1.0080           0
+    9030 WT1  5267 TIP3 OH2  OT    -0.834000       15.9994           0
+    9031 WT1  5267 TIP3 H1   HT     0.417000        1.0080           0
+    9032 WT1  5267 TIP3 H2   HT     0.417000        1.0080           0
+    9033 WT1  5269 TIP3 OH2  OT    -0.834000       15.9994           0
+    9034 WT1  5269 TIP3 H1   HT     0.417000        1.0080           0
+    9035 WT1  5269 TIP3 H2   HT     0.417000        1.0080           0
+    9036 WT1  5270 TIP3 OH2  OT    -0.834000       15.9994           0
+    9037 WT1  5270 TIP3 H1   HT     0.417000        1.0080           0
+    9038 WT1  5270 TIP3 H2   HT     0.417000        1.0080           0
+    9039 WT1  5272 TIP3 OH2  OT    -0.834000       15.9994           0
+    9040 WT1  5272 TIP3 H1   HT     0.417000        1.0080           0
+    9041 WT1  5272 TIP3 H2   HT     0.417000        1.0080           0
+    9042 WT1  5274 TIP3 OH2  OT    -0.834000       15.9994           0
+    9043 WT1  5274 TIP3 H1   HT     0.417000        1.0080           0
+    9044 WT1  5274 TIP3 H2   HT     0.417000        1.0080           0
+    9045 WT1  5275 TIP3 OH2  OT    -0.834000       15.9994           0
+    9046 WT1  5275 TIP3 H1   HT     0.417000        1.0080           0
+    9047 WT1  5275 TIP3 H2   HT     0.417000        1.0080           0
+    9048 WT1  5276 TIP3 OH2  OT    -0.834000       15.9994           0
+    9049 WT1  5276 TIP3 H1   HT     0.417000        1.0080           0
+    9050 WT1  5276 TIP3 H2   HT     0.417000        1.0080           0
+    9051 WT1  5277 TIP3 OH2  OT    -0.834000       15.9994           0
+    9052 WT1  5277 TIP3 H1   HT     0.417000        1.0080           0
+    9053 WT1  5277 TIP3 H2   HT     0.417000        1.0080           0
+    9054 WT1  5278 TIP3 OH2  OT    -0.834000       15.9994           0
+    9055 WT1  5278 TIP3 H1   HT     0.417000        1.0080           0
+    9056 WT1  5278 TIP3 H2   HT     0.417000        1.0080           0
+    9057 WT1  5279 TIP3 OH2  OT    -0.834000       15.9994           0
+    9058 WT1  5279 TIP3 H1   HT     0.417000        1.0080           0
+    9059 WT1  5279 TIP3 H2   HT     0.417000        1.0080           0
+    9060 WT1  5280 TIP3 OH2  OT    -0.834000       15.9994           0
+    9061 WT1  5280 TIP3 H1   HT     0.417000        1.0080           0
+    9062 WT1  5280 TIP3 H2   HT     0.417000        1.0080           0
+    9063 WT1  5281 TIP3 OH2  OT    -0.834000       15.9994           0
+    9064 WT1  5281 TIP3 H1   HT     0.417000        1.0080           0
+    9065 WT1  5281 TIP3 H2   HT     0.417000        1.0080           0
+    9066 WT1  5282 TIP3 OH2  OT    -0.834000       15.9994           0
+    9067 WT1  5282 TIP3 H1   HT     0.417000        1.0080           0
+    9068 WT1  5282 TIP3 H2   HT     0.417000        1.0080           0
+    9069 WT1  5287 TIP3 OH2  OT    -0.834000       15.9994           0
+    9070 WT1  5287 TIP3 H1   HT     0.417000        1.0080           0
+    9071 WT1  5287 TIP3 H2   HT     0.417000        1.0080           0
+    9072 WT1  5292 TIP3 OH2  OT    -0.834000       15.9994           0
+    9073 WT1  5292 TIP3 H1   HT     0.417000        1.0080           0
+    9074 WT1  5292 TIP3 H2   HT     0.417000        1.0080           0
+    9075 WT1  5294 TIP3 OH2  OT    -0.834000       15.9994           0
+    9076 WT1  5294 TIP3 H1   HT     0.417000        1.0080           0
+    9077 WT1  5294 TIP3 H2   HT     0.417000        1.0080           0
+    9078 WT1  5295 TIP3 OH2  OT    -0.834000       15.9994           0
+    9079 WT1  5295 TIP3 H1   HT     0.417000        1.0080           0
+    9080 WT1  5295 TIP3 H2   HT     0.417000        1.0080           0
+    9081 WT1  5299 TIP3 OH2  OT    -0.834000       15.9994           0
+    9082 WT1  5299 TIP3 H1   HT     0.417000        1.0080           0
+    9083 WT1  5299 TIP3 H2   HT     0.417000        1.0080           0
+    9084 WT1  5300 TIP3 OH2  OT    -0.834000       15.9994           0
+    9085 WT1  5300 TIP3 H1   HT     0.417000        1.0080           0
+    9086 WT1  5300 TIP3 H2   HT     0.417000        1.0080           0
+    9087 WT1  5302 TIP3 OH2  OT    -0.834000       15.9994           0
+    9088 WT1  5302 TIP3 H1   HT     0.417000        1.0080           0
+    9089 WT1  5302 TIP3 H2   HT     0.417000        1.0080           0
+    9090 WT1  5303 TIP3 OH2  OT    -0.834000       15.9994           0
+    9091 WT1  5303 TIP3 H1   HT     0.417000        1.0080           0
+    9092 WT1  5303 TIP3 H2   HT     0.417000        1.0080           0
+    9093 WT1  5307 TIP3 OH2  OT    -0.834000       15.9994           0
+    9094 WT1  5307 TIP3 H1   HT     0.417000        1.0080           0
+    9095 WT1  5307 TIP3 H2   HT     0.417000        1.0080           0
+    9096 WT1  5315 TIP3 OH2  OT    -0.834000       15.9994           0
+    9097 WT1  5315 TIP3 H1   HT     0.417000        1.0080           0
+    9098 WT1  5315 TIP3 H2   HT     0.417000        1.0080           0
+    9099 WT1  5317 TIP3 OH2  OT    -0.834000       15.9994           0
+    9100 WT1  5317 TIP3 H1   HT     0.417000        1.0080           0
+    9101 WT1  5317 TIP3 H2   HT     0.417000        1.0080           0
+    9102 WT1  5318 TIP3 OH2  OT    -0.834000       15.9994           0
+    9103 WT1  5318 TIP3 H1   HT     0.417000        1.0080           0
+    9104 WT1  5318 TIP3 H2   HT     0.417000        1.0080           0
+    9105 WT1  5319 TIP3 OH2  OT    -0.834000       15.9994           0
+    9106 WT1  5319 TIP3 H1   HT     0.417000        1.0080           0
+    9107 WT1  5319 TIP3 H2   HT     0.417000        1.0080           0
+    9108 WT1  5320 TIP3 OH2  OT    -0.834000       15.9994           0
+    9109 WT1  5320 TIP3 H1   HT     0.417000        1.0080           0
+    9110 WT1  5320 TIP3 H2   HT     0.417000        1.0080           0
+    9111 WT1  5321 TIP3 OH2  OT    -0.834000       15.9994           0
+    9112 WT1  5321 TIP3 H1   HT     0.417000        1.0080           0
+    9113 WT1  5321 TIP3 H2   HT     0.417000        1.0080           0
+    9114 WT1  5323 TIP3 OH2  OT    -0.834000       15.9994           0
+    9115 WT1  5323 TIP3 H1   HT     0.417000        1.0080           0
+    9116 WT1  5323 TIP3 H2   HT     0.417000        1.0080           0
+    9117 WT1  5324 TIP3 OH2  OT    -0.834000       15.9994           0
+    9118 WT1  5324 TIP3 H1   HT     0.417000        1.0080           0
+    9119 WT1  5324 TIP3 H2   HT     0.417000        1.0080           0
+    9120 WT1  5325 TIP3 OH2  OT    -0.834000       15.9994           0
+    9121 WT1  5325 TIP3 H1   HT     0.417000        1.0080           0
+    9122 WT1  5325 TIP3 H2   HT     0.417000        1.0080           0
+    9123 WT1  5326 TIP3 OH2  OT    -0.834000       15.9994           0
+    9124 WT1  5326 TIP3 H1   HT     0.417000        1.0080           0
+    9125 WT1  5326 TIP3 H2   HT     0.417000        1.0080           0
+    9126 WT1  5327 TIP3 OH2  OT    -0.834000       15.9994           0
+    9127 WT1  5327 TIP3 H1   HT     0.417000        1.0080           0
+    9128 WT1  5327 TIP3 H2   HT     0.417000        1.0080           0
+    9129 WT1  5329 TIP3 OH2  OT    -0.834000       15.9994           0
+    9130 WT1  5329 TIP3 H1   HT     0.417000        1.0080           0
+    9131 WT1  5329 TIP3 H2   HT     0.417000        1.0080           0
+    9132 WT1  5330 TIP3 OH2  OT    -0.834000       15.9994           0
+    9133 WT1  5330 TIP3 H1   HT     0.417000        1.0080           0
+    9134 WT1  5330 TIP3 H2   HT     0.417000        1.0080           0
+    9135 WT1  5335 TIP3 OH2  OT    -0.834000       15.9994           0
+    9136 WT1  5335 TIP3 H1   HT     0.417000        1.0080           0
+    9137 WT1  5335 TIP3 H2   HT     0.417000        1.0080           0
+    9138 WT1  5336 TIP3 OH2  OT    -0.834000       15.9994           0
+    9139 WT1  5336 TIP3 H1   HT     0.417000        1.0080           0
+    9140 WT1  5336 TIP3 H2   HT     0.417000        1.0080           0
+    9141 WT1  5337 TIP3 OH2  OT    -0.834000       15.9994           0
+    9142 WT1  5337 TIP3 H1   HT     0.417000        1.0080           0
+    9143 WT1  5337 TIP3 H2   HT     0.417000        1.0080           0
+    9144 WT1  5339 TIP3 OH2  OT    -0.834000       15.9994           0
+    9145 WT1  5339 TIP3 H1   HT     0.417000        1.0080           0
+    9146 WT1  5339 TIP3 H2   HT     0.417000        1.0080           0
+    9147 WT1  5340 TIP3 OH2  OT    -0.834000       15.9994           0
+    9148 WT1  5340 TIP3 H1   HT     0.417000        1.0080           0
+    9149 WT1  5340 TIP3 H2   HT     0.417000        1.0080           0
+    9150 WT1  5341 TIP3 OH2  OT    -0.834000       15.9994           0
+    9151 WT1  5341 TIP3 H1   HT     0.417000        1.0080           0
+    9152 WT1  5341 TIP3 H2   HT     0.417000        1.0080           0
+    9153 WT1  5342 TIP3 OH2  OT    -0.834000       15.9994           0
+    9154 WT1  5342 TIP3 H1   HT     0.417000        1.0080           0
+    9155 WT1  5342 TIP3 H2   HT     0.417000        1.0080           0
+    9156 WT1  5343 TIP3 OH2  OT    -0.834000       15.9994           0
+    9157 WT1  5343 TIP3 H1   HT     0.417000        1.0080           0
+    9158 WT1  5343 TIP3 H2   HT     0.417000        1.0080           0
+    9159 WT1  5344 TIP3 OH2  OT    -0.834000       15.9994           0
+    9160 WT1  5344 TIP3 H1   HT     0.417000        1.0080           0
+    9161 WT1  5344 TIP3 H2   HT     0.417000        1.0080           0
+    9162 WT1  5347 TIP3 OH2  OT    -0.834000       15.9994           0
+    9163 WT1  5347 TIP3 H1   HT     0.417000        1.0080           0
+    9164 WT1  5347 TIP3 H2   HT     0.417000        1.0080           0
+    9165 WT1  5348 TIP3 OH2  OT    -0.834000       15.9994           0
+    9166 WT1  5348 TIP3 H1   HT     0.417000        1.0080           0
+    9167 WT1  5348 TIP3 H2   HT     0.417000        1.0080           0
+    9168 WT1  5349 TIP3 OH2  OT    -0.834000       15.9994           0
+    9169 WT1  5349 TIP3 H1   HT     0.417000        1.0080           0
+    9170 WT1  5349 TIP3 H2   HT     0.417000        1.0080           0
+    9171 WT1  5355 TIP3 OH2  OT    -0.834000       15.9994           0
+    9172 WT1  5355 TIP3 H1   HT     0.417000        1.0080           0
+    9173 WT1  5355 TIP3 H2   HT     0.417000        1.0080           0
+    9174 WT1  5358 TIP3 OH2  OT    -0.834000       15.9994           0
+    9175 WT1  5358 TIP3 H1   HT     0.417000        1.0080           0
+    9176 WT1  5358 TIP3 H2   HT     0.417000        1.0080           0
+    9177 WT1  5360 TIP3 OH2  OT    -0.834000       15.9994           0
+    9178 WT1  5360 TIP3 H1   HT     0.417000        1.0080           0
+    9179 WT1  5360 TIP3 H2   HT     0.417000        1.0080           0
+    9180 WT1  5361 TIP3 OH2  OT    -0.834000       15.9994           0
+    9181 WT1  5361 TIP3 H1   HT     0.417000        1.0080           0
+    9182 WT1  5361 TIP3 H2   HT     0.417000        1.0080           0
+    9183 WT1  5364 TIP3 OH2  OT    -0.834000       15.9994           0
+    9184 WT1  5364 TIP3 H1   HT     0.417000        1.0080           0
+    9185 WT1  5364 TIP3 H2   HT     0.417000        1.0080           0
+    9186 WT1  5365 TIP3 OH2  OT    -0.834000       15.9994           0
+    9187 WT1  5365 TIP3 H1   HT     0.417000        1.0080           0
+    9188 WT1  5365 TIP3 H2   HT     0.417000        1.0080           0
+    9189 WT1  5366 TIP3 OH2  OT    -0.834000       15.9994           0
+    9190 WT1  5366 TIP3 H1   HT     0.417000        1.0080           0
+    9191 WT1  5366 TIP3 H2   HT     0.417000        1.0080           0
+    9192 WT1  5367 TIP3 OH2  OT    -0.834000       15.9994           0
+    9193 WT1  5367 TIP3 H1   HT     0.417000        1.0080           0
+    9194 WT1  5367 TIP3 H2   HT     0.417000        1.0080           0
+    9195 WT1  5368 TIP3 OH2  OT    -0.834000       15.9994           0
+    9196 WT1  5368 TIP3 H1   HT     0.417000        1.0080           0
+    9197 WT1  5368 TIP3 H2   HT     0.417000        1.0080           0
+    9198 WT1  5369 TIP3 OH2  OT    -0.834000       15.9994           0
+    9199 WT1  5369 TIP3 H1   HT     0.417000        1.0080           0
+    9200 WT1  5369 TIP3 H2   HT     0.417000        1.0080           0
+    9201 WT1  5370 TIP3 OH2  OT    -0.834000       15.9994           0
+    9202 WT1  5370 TIP3 H1   HT     0.417000        1.0080           0
+    9203 WT1  5370 TIP3 H2   HT     0.417000        1.0080           0
+    9204 WT1  5371 TIP3 OH2  OT    -0.834000       15.9994           0
+    9205 WT1  5371 TIP3 H1   HT     0.417000        1.0080           0
+    9206 WT1  5371 TIP3 H2   HT     0.417000        1.0080           0
+    9207 WT1  5375 TIP3 OH2  OT    -0.834000       15.9994           0
+    9208 WT1  5375 TIP3 H1   HT     0.417000        1.0080           0
+    9209 WT1  5375 TIP3 H2   HT     0.417000        1.0080           0
+    9210 WT1  5377 TIP3 OH2  OT    -0.834000       15.9994           0
+    9211 WT1  5377 TIP3 H1   HT     0.417000        1.0080           0
+    9212 WT1  5377 TIP3 H2   HT     0.417000        1.0080           0
+    9213 WT1  5378 TIP3 OH2  OT    -0.834000       15.9994           0
+    9214 WT1  5378 TIP3 H1   HT     0.417000        1.0080           0
+    9215 WT1  5378 TIP3 H2   HT     0.417000        1.0080           0
+    9216 WT1  5380 TIP3 OH2  OT    -0.834000       15.9994           0
+    9217 WT1  5380 TIP3 H1   HT     0.417000        1.0080           0
+    9218 WT1  5380 TIP3 H2   HT     0.417000        1.0080           0
+    9219 WT1  5381 TIP3 OH2  OT    -0.834000       15.9994           0
+    9220 WT1  5381 TIP3 H1   HT     0.417000        1.0080           0
+    9221 WT1  5381 TIP3 H2   HT     0.417000        1.0080           0
+    9222 WT1  5382 TIP3 OH2  OT    -0.834000       15.9994           0
+    9223 WT1  5382 TIP3 H1   HT     0.417000        1.0080           0
+    9224 WT1  5382 TIP3 H2   HT     0.417000        1.0080           0
+    9225 WT1  5383 TIP3 OH2  OT    -0.834000       15.9994           0
+    9226 WT1  5383 TIP3 H1   HT     0.417000        1.0080           0
+    9227 WT1  5383 TIP3 H2   HT     0.417000        1.0080           0
+    9228 WT1  5384 TIP3 OH2  OT    -0.834000       15.9994           0
+    9229 WT1  5384 TIP3 H1   HT     0.417000        1.0080           0
+    9230 WT1  5384 TIP3 H2   HT     0.417000        1.0080           0
+    9231 WT1  5385 TIP3 OH2  OT    -0.834000       15.9994           0
+    9232 WT1  5385 TIP3 H1   HT     0.417000        1.0080           0
+    9233 WT1  5385 TIP3 H2   HT     0.417000        1.0080           0
+    9234 WT1  5389 TIP3 OH2  OT    -0.834000       15.9994           0
+    9235 WT1  5389 TIP3 H1   HT     0.417000        1.0080           0
+    9236 WT1  5389 TIP3 H2   HT     0.417000        1.0080           0
+    9237 WT1  5392 TIP3 OH2  OT    -0.834000       15.9994           0
+    9238 WT1  5392 TIP3 H1   HT     0.417000        1.0080           0
+    9239 WT1  5392 TIP3 H2   HT     0.417000        1.0080           0
+    9240 WT1  5393 TIP3 OH2  OT    -0.834000       15.9994           0
+    9241 WT1  5393 TIP3 H1   HT     0.417000        1.0080           0
+    9242 WT1  5393 TIP3 H2   HT     0.417000        1.0080           0
+    9243 WT1  5396 TIP3 OH2  OT    -0.834000       15.9994           0
+    9244 WT1  5396 TIP3 H1   HT     0.417000        1.0080           0
+    9245 WT1  5396 TIP3 H2   HT     0.417000        1.0080           0
+    9246 WT1  5400 TIP3 OH2  OT    -0.834000       15.9994           0
+    9247 WT1  5400 TIP3 H1   HT     0.417000        1.0080           0
+    9248 WT1  5400 TIP3 H2   HT     0.417000        1.0080           0
+    9249 WT1  5401 TIP3 OH2  OT    -0.834000       15.9994           0
+    9250 WT1  5401 TIP3 H1   HT     0.417000        1.0080           0
+    9251 WT1  5401 TIP3 H2   HT     0.417000        1.0080           0
+    9252 WT1  5403 TIP3 OH2  OT    -0.834000       15.9994           0
+    9253 WT1  5403 TIP3 H1   HT     0.417000        1.0080           0
+    9254 WT1  5403 TIP3 H2   HT     0.417000        1.0080           0
+    9255 WT1  5404 TIP3 OH2  OT    -0.834000       15.9994           0
+    9256 WT1  5404 TIP3 H1   HT     0.417000        1.0080           0
+    9257 WT1  5404 TIP3 H2   HT     0.417000        1.0080           0
+    9258 WT1  5406 TIP3 OH2  OT    -0.834000       15.9994           0
+    9259 WT1  5406 TIP3 H1   HT     0.417000        1.0080           0
+    9260 WT1  5406 TIP3 H2   HT     0.417000        1.0080           0
+    9261 WT1  5408 TIP3 OH2  OT    -0.834000       15.9994           0
+    9262 WT1  5408 TIP3 H1   HT     0.417000        1.0080           0
+    9263 WT1  5408 TIP3 H2   HT     0.417000        1.0080           0
+    9264 WT1  5409 TIP3 OH2  OT    -0.834000       15.9994           0
+    9265 WT1  5409 TIP3 H1   HT     0.417000        1.0080           0
+    9266 WT1  5409 TIP3 H2   HT     0.417000        1.0080           0
+    9267 WT1  5410 TIP3 OH2  OT    -0.834000       15.9994           0
+    9268 WT1  5410 TIP3 H1   HT     0.417000        1.0080           0
+    9269 WT1  5410 TIP3 H2   HT     0.417000        1.0080           0
+    9270 WT1  5411 TIP3 OH2  OT    -0.834000       15.9994           0
+    9271 WT1  5411 TIP3 H1   HT     0.417000        1.0080           0
+    9272 WT1  5411 TIP3 H2   HT     0.417000        1.0080           0
+    9273 WT1  5412 TIP3 OH2  OT    -0.834000       15.9994           0
+    9274 WT1  5412 TIP3 H1   HT     0.417000        1.0080           0
+    9275 WT1  5412 TIP3 H2   HT     0.417000        1.0080           0
+    9276 WT1  5418 TIP3 OH2  OT    -0.834000       15.9994           0
+    9277 WT1  5418 TIP3 H1   HT     0.417000        1.0080           0
+    9278 WT1  5418 TIP3 H2   HT     0.417000        1.0080           0
+    9279 WT1  5419 TIP3 OH2  OT    -0.834000       15.9994           0
+    9280 WT1  5419 TIP3 H1   HT     0.417000        1.0080           0
+    9281 WT1  5419 TIP3 H2   HT     0.417000        1.0080           0
+    9282 WT1  5421 TIP3 OH2  OT    -0.834000       15.9994           0
+    9283 WT1  5421 TIP3 H1   HT     0.417000        1.0080           0
+    9284 WT1  5421 TIP3 H2   HT     0.417000        1.0080           0
+    9285 WT1  5423 TIP3 OH2  OT    -0.834000       15.9994           0
+    9286 WT1  5423 TIP3 H1   HT     0.417000        1.0080           0
+    9287 WT1  5423 TIP3 H2   HT     0.417000        1.0080           0
+    9288 WT1  5424 TIP3 OH2  OT    -0.834000       15.9994           0
+    9289 WT1  5424 TIP3 H1   HT     0.417000        1.0080           0
+    9290 WT1  5424 TIP3 H2   HT     0.417000        1.0080           0
+    9291 WT1  5425 TIP3 OH2  OT    -0.834000       15.9994           0
+    9292 WT1  5425 TIP3 H1   HT     0.417000        1.0080           0
+    9293 WT1  5425 TIP3 H2   HT     0.417000        1.0080           0
+    9294 WT1  5426 TIP3 OH2  OT    -0.834000       15.9994           0
+    9295 WT1  5426 TIP3 H1   HT     0.417000        1.0080           0
+    9296 WT1  5426 TIP3 H2   HT     0.417000        1.0080           0
+    9297 WT1  5427 TIP3 OH2  OT    -0.834000       15.9994           0
+    9298 WT1  5427 TIP3 H1   HT     0.417000        1.0080           0
+    9299 WT1  5427 TIP3 H2   HT     0.417000        1.0080           0
+    9300 WT1  5428 TIP3 OH2  OT    -0.834000       15.9994           0
+    9301 WT1  5428 TIP3 H1   HT     0.417000        1.0080           0
+    9302 WT1  5428 TIP3 H2   HT     0.417000        1.0080           0
+    9303 WT1  5429 TIP3 OH2  OT    -0.834000       15.9994           0
+    9304 WT1  5429 TIP3 H1   HT     0.417000        1.0080           0
+    9305 WT1  5429 TIP3 H2   HT     0.417000        1.0080           0
+    9306 WT1  5430 TIP3 OH2  OT    -0.834000       15.9994           0
+    9307 WT1  5430 TIP3 H1   HT     0.417000        1.0080           0
+    9308 WT1  5430 TIP3 H2   HT     0.417000        1.0080           0
+    9309 WT1  5431 TIP3 OH2  OT    -0.834000       15.9994           0
+    9310 WT1  5431 TIP3 H1   HT     0.417000        1.0080           0
+    9311 WT1  5431 TIP3 H2   HT     0.417000        1.0080           0
+    9312 WT1  5433 TIP3 OH2  OT    -0.834000       15.9994           0
+    9313 WT1  5433 TIP3 H1   HT     0.417000        1.0080           0
+    9314 WT1  5433 TIP3 H2   HT     0.417000        1.0080           0
+    9315 WT1  5434 TIP3 OH2  OT    -0.834000       15.9994           0
+    9316 WT1  5434 TIP3 H1   HT     0.417000        1.0080           0
+    9317 WT1  5434 TIP3 H2   HT     0.417000        1.0080           0
+    9318 WT1  5440 TIP3 OH2  OT    -0.834000       15.9994           0
+    9319 WT1  5440 TIP3 H1   HT     0.417000        1.0080           0
+    9320 WT1  5440 TIP3 H2   HT     0.417000        1.0080           0
+    9321 WT1  5443 TIP3 OH2  OT    -0.834000       15.9994           0
+    9322 WT1  5443 TIP3 H1   HT     0.417000        1.0080           0
+    9323 WT1  5443 TIP3 H2   HT     0.417000        1.0080           0
+    9324 WT1  5444 TIP3 OH2  OT    -0.834000       15.9994           0
+    9325 WT1  5444 TIP3 H1   HT     0.417000        1.0080           0
+    9326 WT1  5444 TIP3 H2   HT     0.417000        1.0080           0
+    9327 WT1  5445 TIP3 OH2  OT    -0.834000       15.9994           0
+    9328 WT1  5445 TIP3 H1   HT     0.417000        1.0080           0
+    9329 WT1  5445 TIP3 H2   HT     0.417000        1.0080           0
+    9330 WT1  5446 TIP3 OH2  OT    -0.834000       15.9994           0
+    9331 WT1  5446 TIP3 H1   HT     0.417000        1.0080           0
+    9332 WT1  5446 TIP3 H2   HT     0.417000        1.0080           0
+    9333 WT1  5448 TIP3 OH2  OT    -0.834000       15.9994           0
+    9334 WT1  5448 TIP3 H1   HT     0.417000        1.0080           0
+    9335 WT1  5448 TIP3 H2   HT     0.417000        1.0080           0
+    9336 WT1  5451 TIP3 OH2  OT    -0.834000       15.9994           0
+    9337 WT1  5451 TIP3 H1   HT     0.417000        1.0080           0
+    9338 WT1  5451 TIP3 H2   HT     0.417000        1.0080           0
+    9339 WT1  5452 TIP3 OH2  OT    -0.834000       15.9994           0
+    9340 WT1  5452 TIP3 H1   HT     0.417000        1.0080           0
+    9341 WT1  5452 TIP3 H2   HT     0.417000        1.0080           0
+    9342 WT1  5453 TIP3 OH2  OT    -0.834000       15.9994           0
+    9343 WT1  5453 TIP3 H1   HT     0.417000        1.0080           0
+    9344 WT1  5453 TIP3 H2   HT     0.417000        1.0080           0
+    9345 WT1  5454 TIP3 OH2  OT    -0.834000       15.9994           0
+    9346 WT1  5454 TIP3 H1   HT     0.417000        1.0080           0
+    9347 WT1  5454 TIP3 H2   HT     0.417000        1.0080           0
+    9348 WT1  5455 TIP3 OH2  OT    -0.834000       15.9994           0
+    9349 WT1  5455 TIP3 H1   HT     0.417000        1.0080           0
+    9350 WT1  5455 TIP3 H2   HT     0.417000        1.0080           0
+    9351 WT1  5456 TIP3 OH2  OT    -0.834000       15.9994           0
+    9352 WT1  5456 TIP3 H1   HT     0.417000        1.0080           0
+    9353 WT1  5456 TIP3 H2   HT     0.417000        1.0080           0
+    9354 WT1  5461 TIP3 OH2  OT    -0.834000       15.9994           0
+    9355 WT1  5461 TIP3 H1   HT     0.417000        1.0080           0
+    9356 WT1  5461 TIP3 H2   HT     0.417000        1.0080           0
+    9357 WT1  5462 TIP3 OH2  OT    -0.834000       15.9994           0
+    9358 WT1  5462 TIP3 H1   HT     0.417000        1.0080           0
+    9359 WT1  5462 TIP3 H2   HT     0.417000        1.0080           0
+    9360 WT1  5463 TIP3 OH2  OT    -0.834000       15.9994           0
+    9361 WT1  5463 TIP3 H1   HT     0.417000        1.0080           0
+    9362 WT1  5463 TIP3 H2   HT     0.417000        1.0080           0
+    9363 WT1  5465 TIP3 OH2  OT    -0.834000       15.9994           0
+    9364 WT1  5465 TIP3 H1   HT     0.417000        1.0080           0
+    9365 WT1  5465 TIP3 H2   HT     0.417000        1.0080           0
+    9366 WT1  5466 TIP3 OH2  OT    -0.834000       15.9994           0
+    9367 WT1  5466 TIP3 H1   HT     0.417000        1.0080           0
+    9368 WT1  5466 TIP3 H2   HT     0.417000        1.0080           0
+    9369 WT1  5468 TIP3 OH2  OT    -0.834000       15.9994           0
+    9370 WT1  5468 TIP3 H1   HT     0.417000        1.0080           0
+    9371 WT1  5468 TIP3 H2   HT     0.417000        1.0080           0
+    9372 WT1  5470 TIP3 OH2  OT    -0.834000       15.9994           0
+    9373 WT1  5470 TIP3 H1   HT     0.417000        1.0080           0
+    9374 WT1  5470 TIP3 H2   HT     0.417000        1.0080           0
+    9375 WT1  5472 TIP3 OH2  OT    -0.834000       15.9994           0
+    9376 WT1  5472 TIP3 H1   HT     0.417000        1.0080           0
+    9377 WT1  5472 TIP3 H2   HT     0.417000        1.0080           0
+    9378 WT1  5473 TIP3 OH2  OT    -0.834000       15.9994           0
+    9379 WT1  5473 TIP3 H1   HT     0.417000        1.0080           0
+    9380 WT1  5473 TIP3 H2   HT     0.417000        1.0080           0
+    9381 WT1  5484 TIP3 OH2  OT    -0.834000       15.9994           0
+    9382 WT1  5484 TIP3 H1   HT     0.417000        1.0080           0
+    9383 WT1  5484 TIP3 H2   HT     0.417000        1.0080           0
+    9384 WT1  5487 TIP3 OH2  OT    -0.834000       15.9994           0
+    9385 WT1  5487 TIP3 H1   HT     0.417000        1.0080           0
+    9386 WT1  5487 TIP3 H2   HT     0.417000        1.0080           0
+    9387 WT1  5488 TIP3 OH2  OT    -0.834000       15.9994           0
+    9388 WT1  5488 TIP3 H1   HT     0.417000        1.0080           0
+    9389 WT1  5488 TIP3 H2   HT     0.417000        1.0080           0
+    9390 WT1  5489 TIP3 OH2  OT    -0.834000       15.9994           0
+    9391 WT1  5489 TIP3 H1   HT     0.417000        1.0080           0
+    9392 WT1  5489 TIP3 H2   HT     0.417000        1.0080           0
+    9393 WT1  5490 TIP3 OH2  OT    -0.834000       15.9994           0
+    9394 WT1  5490 TIP3 H1   HT     0.417000        1.0080           0
+    9395 WT1  5490 TIP3 H2   HT     0.417000        1.0080           0
+    9396 WT1  5493 TIP3 OH2  OT    -0.834000       15.9994           0
+    9397 WT1  5493 TIP3 H1   HT     0.417000        1.0080           0
+    9398 WT1  5493 TIP3 H2   HT     0.417000        1.0080           0
+    9399 WT1  5497 TIP3 OH2  OT    -0.834000       15.9994           0
+    9400 WT1  5497 TIP3 H1   HT     0.417000        1.0080           0
+    9401 WT1  5497 TIP3 H2   HT     0.417000        1.0080           0
+    9402 WT1  5501 TIP3 OH2  OT    -0.834000       15.9994           0
+    9403 WT1  5501 TIP3 H1   HT     0.417000        1.0080           0
+    9404 WT1  5501 TIP3 H2   HT     0.417000        1.0080           0
+    9405 WT1  5504 TIP3 OH2  OT    -0.834000       15.9994           0
+    9406 WT1  5504 TIP3 H1   HT     0.417000        1.0080           0
+    9407 WT1  5504 TIP3 H2   HT     0.417000        1.0080           0
+    9408 WT1  5505 TIP3 OH2  OT    -0.834000       15.9994           0
+    9409 WT1  5505 TIP3 H1   HT     0.417000        1.0080           0
+    9410 WT1  5505 TIP3 H2   HT     0.417000        1.0080           0
+    9411 WT1  5507 TIP3 OH2  OT    -0.834000       15.9994           0
+    9412 WT1  5507 TIP3 H1   HT     0.417000        1.0080           0
+    9413 WT1  5507 TIP3 H2   HT     0.417000        1.0080           0
+    9414 WT1  5508 TIP3 OH2  OT    -0.834000       15.9994           0
+    9415 WT1  5508 TIP3 H1   HT     0.417000        1.0080           0
+    9416 WT1  5508 TIP3 H2   HT     0.417000        1.0080           0
+    9417 WT1  5509 TIP3 OH2  OT    -0.834000       15.9994           0
+    9418 WT1  5509 TIP3 H1   HT     0.417000        1.0080           0
+    9419 WT1  5509 TIP3 H2   HT     0.417000        1.0080           0
+    9420 WT1  5510 TIP3 OH2  OT    -0.834000       15.9994           0
+    9421 WT1  5510 TIP3 H1   HT     0.417000        1.0080           0
+    9422 WT1  5510 TIP3 H2   HT     0.417000        1.0080           0
+    9423 WT1  5511 TIP3 OH2  OT    -0.834000       15.9994           0
+    9424 WT1  5511 TIP3 H1   HT     0.417000        1.0080           0
+    9425 WT1  5511 TIP3 H2   HT     0.417000        1.0080           0
+    9426 WT1  5514 TIP3 OH2  OT    -0.834000       15.9994           0
+    9427 WT1  5514 TIP3 H1   HT     0.417000        1.0080           0
+    9428 WT1  5514 TIP3 H2   HT     0.417000        1.0080           0
+    9429 WT1  5520 TIP3 OH2  OT    -0.834000       15.9994           0
+    9430 WT1  5520 TIP3 H1   HT     0.417000        1.0080           0
+    9431 WT1  5520 TIP3 H2   HT     0.417000        1.0080           0
+    9432 WT1  5522 TIP3 OH2  OT    -0.834000       15.9994           0
+    9433 WT1  5522 TIP3 H1   HT     0.417000        1.0080           0
+    9434 WT1  5522 TIP3 H2   HT     0.417000        1.0080           0
+    9435 WT1  5528 TIP3 OH2  OT    -0.834000       15.9994           0
+    9436 WT1  5528 TIP3 H1   HT     0.417000        1.0080           0
+    9437 WT1  5528 TIP3 H2   HT     0.417000        1.0080           0
+    9438 WT1  5530 TIP3 OH2  OT    -0.834000       15.9994           0
+    9439 WT1  5530 TIP3 H1   HT     0.417000        1.0080           0
+    9440 WT1  5530 TIP3 H2   HT     0.417000        1.0080           0
+    9441 WT1  5531 TIP3 OH2  OT    -0.834000       15.9994           0
+    9442 WT1  5531 TIP3 H1   HT     0.417000        1.0080           0
+    9443 WT1  5531 TIP3 H2   HT     0.417000        1.0080           0
+    9444 WT1  5532 TIP3 OH2  OT    -0.834000       15.9994           0
+    9445 WT1  5532 TIP3 H1   HT     0.417000        1.0080           0
+    9446 WT1  5532 TIP3 H2   HT     0.417000        1.0080           0
+    9447 WT1  5535 TIP3 OH2  OT    -0.834000       15.9994           0
+    9448 WT1  5535 TIP3 H1   HT     0.417000        1.0080           0
+    9449 WT1  5535 TIP3 H2   HT     0.417000        1.0080           0
+    9450 WT1  5537 TIP3 OH2  OT    -0.834000       15.9994           0
+    9451 WT1  5537 TIP3 H1   HT     0.417000        1.0080           0
+    9452 WT1  5537 TIP3 H2   HT     0.417000        1.0080           0
+    9453 WT1  5539 TIP3 OH2  OT    -0.834000       15.9994           0
+    9454 WT1  5539 TIP3 H1   HT     0.417000        1.0080           0
+    9455 WT1  5539 TIP3 H2   HT     0.417000        1.0080           0
+    9456 WT1  5545 TIP3 OH2  OT    -0.834000       15.9994           0
+    9457 WT1  5545 TIP3 H1   HT     0.417000        1.0080           0
+    9458 WT1  5545 TIP3 H2   HT     0.417000        1.0080           0
+    9459 WT1  5548 TIP3 OH2  OT    -0.834000       15.9994           0
+    9460 WT1  5548 TIP3 H1   HT     0.417000        1.0080           0
+    9461 WT1  5548 TIP3 H2   HT     0.417000        1.0080           0
+    9462 WT1  5550 TIP3 OH2  OT    -0.834000       15.9994           0
+    9463 WT1  5550 TIP3 H1   HT     0.417000        1.0080           0
+    9464 WT1  5550 TIP3 H2   HT     0.417000        1.0080           0
+    9465 WT1  5551 TIP3 OH2  OT    -0.834000       15.9994           0
+    9466 WT1  5551 TIP3 H1   HT     0.417000        1.0080           0
+    9467 WT1  5551 TIP3 H2   HT     0.417000        1.0080           0
+    9468 WT1  5552 TIP3 OH2  OT    -0.834000       15.9994           0
+    9469 WT1  5552 TIP3 H1   HT     0.417000        1.0080           0
+    9470 WT1  5552 TIP3 H2   HT     0.417000        1.0080           0
+    9471 WT1  5553 TIP3 OH2  OT    -0.834000       15.9994           0
+    9472 WT1  5553 TIP3 H1   HT     0.417000        1.0080           0
+    9473 WT1  5553 TIP3 H2   HT     0.417000        1.0080           0
+    9474 WT1  5554 TIP3 OH2  OT    -0.834000       15.9994           0
+    9475 WT1  5554 TIP3 H1   HT     0.417000        1.0080           0
+    9476 WT1  5554 TIP3 H2   HT     0.417000        1.0080           0
+    9477 WT1  5555 TIP3 OH2  OT    -0.834000       15.9994           0
+    9478 WT1  5555 TIP3 H1   HT     0.417000        1.0080           0
+    9479 WT1  5555 TIP3 H2   HT     0.417000        1.0080           0
+    9480 WT1  5557 TIP3 OH2  OT    -0.834000       15.9994           0
+    9481 WT1  5557 TIP3 H1   HT     0.417000        1.0080           0
+    9482 WT1  5557 TIP3 H2   HT     0.417000        1.0080           0
+    9483 WT1  5558 TIP3 OH2  OT    -0.834000       15.9994           0
+    9484 WT1  5558 TIP3 H1   HT     0.417000        1.0080           0
+    9485 WT1  5558 TIP3 H2   HT     0.417000        1.0080           0
+    9486 WT1  5560 TIP3 OH2  OT    -0.834000       15.9994           0
+    9487 WT1  5560 TIP3 H1   HT     0.417000        1.0080           0
+    9488 WT1  5560 TIP3 H2   HT     0.417000        1.0080           0
+    9489 WT1  5566 TIP3 OH2  OT    -0.834000       15.9994           0
+    9490 WT1  5566 TIP3 H1   HT     0.417000        1.0080           0
+    9491 WT1  5566 TIP3 H2   HT     0.417000        1.0080           0
+    9492 WT1  5567 TIP3 OH2  OT    -0.834000       15.9994           0
+    9493 WT1  5567 TIP3 H1   HT     0.417000        1.0080           0
+    9494 WT1  5567 TIP3 H2   HT     0.417000        1.0080           0
+    9495 WT1  5568 TIP3 OH2  OT    -0.834000       15.9994           0
+    9496 WT1  5568 TIP3 H1   HT     0.417000        1.0080           0
+    9497 WT1  5568 TIP3 H2   HT     0.417000        1.0080           0
+    9498 WT1  5569 TIP3 OH2  OT    -0.834000       15.9994           0
+    9499 WT1  5569 TIP3 H1   HT     0.417000        1.0080           0
+    9500 WT1  5569 TIP3 H2   HT     0.417000        1.0080           0
+    9501 WT1  5571 TIP3 OH2  OT    -0.834000       15.9994           0
+    9502 WT1  5571 TIP3 H1   HT     0.417000        1.0080           0
+    9503 WT1  5571 TIP3 H2   HT     0.417000        1.0080           0
+    9504 WT1  5572 TIP3 OH2  OT    -0.834000       15.9994           0
+    9505 WT1  5572 TIP3 H1   HT     0.417000        1.0080           0
+    9506 WT1  5572 TIP3 H2   HT     0.417000        1.0080           0
+    9507 WT1  5574 TIP3 OH2  OT    -0.834000       15.9994           0
+    9508 WT1  5574 TIP3 H1   HT     0.417000        1.0080           0
+    9509 WT1  5574 TIP3 H2   HT     0.417000        1.0080           0
+    9510 WT1  5590 TIP3 OH2  OT    -0.834000       15.9994           0
+    9511 WT1  5590 TIP3 H1   HT     0.417000        1.0080           0
+    9512 WT1  5590 TIP3 H2   HT     0.417000        1.0080           0
+    9513 WT1  5591 TIP3 OH2  OT    -0.834000       15.9994           0
+    9514 WT1  5591 TIP3 H1   HT     0.417000        1.0080           0
+    9515 WT1  5591 TIP3 H2   HT     0.417000        1.0080           0
+    9516 WT1  5592 TIP3 OH2  OT    -0.834000       15.9994           0
+    9517 WT1  5592 TIP3 H1   HT     0.417000        1.0080           0
+    9518 WT1  5592 TIP3 H2   HT     0.417000        1.0080           0
+    9519 WT1  5593 TIP3 OH2  OT    -0.834000       15.9994           0
+    9520 WT1  5593 TIP3 H1   HT     0.417000        1.0080           0
+    9521 WT1  5593 TIP3 H2   HT     0.417000        1.0080           0
+    9522 WT1  5594 TIP3 OH2  OT    -0.834000       15.9994           0
+    9523 WT1  5594 TIP3 H1   HT     0.417000        1.0080           0
+    9524 WT1  5594 TIP3 H2   HT     0.417000        1.0080           0
+    9525 WT1  5595 TIP3 OH2  OT    -0.834000       15.9994           0
+    9526 WT1  5595 TIP3 H1   HT     0.417000        1.0080           0
+    9527 WT1  5595 TIP3 H2   HT     0.417000        1.0080           0
+    9528 WT1  5597 TIP3 OH2  OT    -0.834000       15.9994           0
+    9529 WT1  5597 TIP3 H1   HT     0.417000        1.0080           0
+    9530 WT1  5597 TIP3 H2   HT     0.417000        1.0080           0
+    9531 WT1  5600 TIP3 OH2  OT    -0.834000       15.9994           0
+    9532 WT1  5600 TIP3 H1   HT     0.417000        1.0080           0
+    9533 WT1  5600 TIP3 H2   HT     0.417000        1.0080           0
+    9534 WT1  5604 TIP3 OH2  OT    -0.834000       15.9994           0
+    9535 WT1  5604 TIP3 H1   HT     0.417000        1.0080           0
+    9536 WT1  5604 TIP3 H2   HT     0.417000        1.0080           0
+    9537 WT1  5605 TIP3 OH2  OT    -0.834000       15.9994           0
+    9538 WT1  5605 TIP3 H1   HT     0.417000        1.0080           0
+    9539 WT1  5605 TIP3 H2   HT     0.417000        1.0080           0
+    9540 WT1  5606 TIP3 OH2  OT    -0.834000       15.9994           0
+    9541 WT1  5606 TIP3 H1   HT     0.417000        1.0080           0
+    9542 WT1  5606 TIP3 H2   HT     0.417000        1.0080           0
+    9543 WT1  5607 TIP3 OH2  OT    -0.834000       15.9994           0
+    9544 WT1  5607 TIP3 H1   HT     0.417000        1.0080           0
+    9545 WT1  5607 TIP3 H2   HT     0.417000        1.0080           0
+    9546 WT1  5608 TIP3 OH2  OT    -0.834000       15.9994           0
+    9547 WT1  5608 TIP3 H1   HT     0.417000        1.0080           0
+    9548 WT1  5608 TIP3 H2   HT     0.417000        1.0080           0
+    9549 WT1  5609 TIP3 OH2  OT    -0.834000       15.9994           0
+    9550 WT1  5609 TIP3 H1   HT     0.417000        1.0080           0
+    9551 WT1  5609 TIP3 H2   HT     0.417000        1.0080           0
+    9552 WT1  5610 TIP3 OH2  OT    -0.834000       15.9994           0
+    9553 WT1  5610 TIP3 H1   HT     0.417000        1.0080           0
+    9554 WT1  5610 TIP3 H2   HT     0.417000        1.0080           0
+    9555 WT1  5611 TIP3 OH2  OT    -0.834000       15.9994           0
+    9556 WT1  5611 TIP3 H1   HT     0.417000        1.0080           0
+    9557 WT1  5611 TIP3 H2   HT     0.417000        1.0080           0
+    9558 WT1  5613 TIP3 OH2  OT    -0.834000       15.9994           0
+    9559 WT1  5613 TIP3 H1   HT     0.417000        1.0080           0
+    9560 WT1  5613 TIP3 H2   HT     0.417000        1.0080           0
+    9561 WT1  5614 TIP3 OH2  OT    -0.834000       15.9994           0
+    9562 WT1  5614 TIP3 H1   HT     0.417000        1.0080           0
+    9563 WT1  5614 TIP3 H2   HT     0.417000        1.0080           0
+    9564 WT1  5615 TIP3 OH2  OT    -0.834000       15.9994           0
+    9565 WT1  5615 TIP3 H1   HT     0.417000        1.0080           0
+    9566 WT1  5615 TIP3 H2   HT     0.417000        1.0080           0
+    9567 WT1  5616 TIP3 OH2  OT    -0.834000       15.9994           0
+    9568 WT1  5616 TIP3 H1   HT     0.417000        1.0080           0
+    9569 WT1  5616 TIP3 H2   HT     0.417000        1.0080           0
+    9570 WT1  5617 TIP3 OH2  OT    -0.834000       15.9994           0
+    9571 WT1  5617 TIP3 H1   HT     0.417000        1.0080           0
+    9572 WT1  5617 TIP3 H2   HT     0.417000        1.0080           0
+    9573 WT1  5619 TIP3 OH2  OT    -0.834000       15.9994           0
+    9574 WT1  5619 TIP3 H1   HT     0.417000        1.0080           0
+    9575 WT1  5619 TIP3 H2   HT     0.417000        1.0080           0
+    9576 WT1  5620 TIP3 OH2  OT    -0.834000       15.9994           0
+    9577 WT1  5620 TIP3 H1   HT     0.417000        1.0080           0
+    9578 WT1  5620 TIP3 H2   HT     0.417000        1.0080           0
+    9579 WT1  5621 TIP3 OH2  OT    -0.834000       15.9994           0
+    9580 WT1  5621 TIP3 H1   HT     0.417000        1.0080           0
+    9581 WT1  5621 TIP3 H2   HT     0.417000        1.0080           0
+    9582 WT1  5623 TIP3 OH2  OT    -0.834000       15.9994           0
+    9583 WT1  5623 TIP3 H1   HT     0.417000        1.0080           0
+    9584 WT1  5623 TIP3 H2   HT     0.417000        1.0080           0
+    9585 WT1  5628 TIP3 OH2  OT    -0.834000       15.9994           0
+    9586 WT1  5628 TIP3 H1   HT     0.417000        1.0080           0
+    9587 WT1  5628 TIP3 H2   HT     0.417000        1.0080           0
+    9588 WT1  5631 TIP3 OH2  OT    -0.834000       15.9994           0
+    9589 WT1  5631 TIP3 H1   HT     0.417000        1.0080           0
+    9590 WT1  5631 TIP3 H2   HT     0.417000        1.0080           0
+    9591 WT1  5633 TIP3 OH2  OT    -0.834000       15.9994           0
+    9592 WT1  5633 TIP3 H1   HT     0.417000        1.0080           0
+    9593 WT1  5633 TIP3 H2   HT     0.417000        1.0080           0
+    9594 WT1  5634 TIP3 OH2  OT    -0.834000       15.9994           0
+    9595 WT1  5634 TIP3 H1   HT     0.417000        1.0080           0
+    9596 WT1  5634 TIP3 H2   HT     0.417000        1.0080           0
+    9597 WT1  5635 TIP3 OH2  OT    -0.834000       15.9994           0
+    9598 WT1  5635 TIP3 H1   HT     0.417000        1.0080           0
+    9599 WT1  5635 TIP3 H2   HT     0.417000        1.0080           0
+    9600 WT1  5636 TIP3 OH2  OT    -0.834000       15.9994           0
+    9601 WT1  5636 TIP3 H1   HT     0.417000        1.0080           0
+    9602 WT1  5636 TIP3 H2   HT     0.417000        1.0080           0
+    9603 WT1  5638 TIP3 OH2  OT    -0.834000       15.9994           0
+    9604 WT1  5638 TIP3 H1   HT     0.417000        1.0080           0
+    9605 WT1  5638 TIP3 H2   HT     0.417000        1.0080           0
+    9606 WT1  5639 TIP3 OH2  OT    -0.834000       15.9994           0
+    9607 WT1  5639 TIP3 H1   HT     0.417000        1.0080           0
+    9608 WT1  5639 TIP3 H2   HT     0.417000        1.0080           0
+    9609 WT1  5641 TIP3 OH2  OT    -0.834000       15.9994           0
+    9610 WT1  5641 TIP3 H1   HT     0.417000        1.0080           0
+    9611 WT1  5641 TIP3 H2   HT     0.417000        1.0080           0
+    9612 WT1  5643 TIP3 OH2  OT    -0.834000       15.9994           0
+    9613 WT1  5643 TIP3 H1   HT     0.417000        1.0080           0
+    9614 WT1  5643 TIP3 H2   HT     0.417000        1.0080           0
+    9615 WT1  5647 TIP3 OH2  OT    -0.834000       15.9994           0
+    9616 WT1  5647 TIP3 H1   HT     0.417000        1.0080           0
+    9617 WT1  5647 TIP3 H2   HT     0.417000        1.0080           0
+    9618 WT1  5653 TIP3 OH2  OT    -0.834000       15.9994           0
+    9619 WT1  5653 TIP3 H1   HT     0.417000        1.0080           0
+    9620 WT1  5653 TIP3 H2   HT     0.417000        1.0080           0
+    9621 WT1  5655 TIP3 OH2  OT    -0.834000       15.9994           0
+    9622 WT1  5655 TIP3 H1   HT     0.417000        1.0080           0
+    9623 WT1  5655 TIP3 H2   HT     0.417000        1.0080           0
+    9624 WT1  5656 TIP3 OH2  OT    -0.834000       15.9994           0
+    9625 WT1  5656 TIP3 H1   HT     0.417000        1.0080           0
+    9626 WT1  5656 TIP3 H2   HT     0.417000        1.0080           0
+    9627 WT1  5659 TIP3 OH2  OT    -0.834000       15.9994           0
+    9628 WT1  5659 TIP3 H1   HT     0.417000        1.0080           0
+    9629 WT1  5659 TIP3 H2   HT     0.417000        1.0080           0
+    9630 WT1  5660 TIP3 OH2  OT    -0.834000       15.9994           0
+    9631 WT1  5660 TIP3 H1   HT     0.417000        1.0080           0
+    9632 WT1  5660 TIP3 H2   HT     0.417000        1.0080           0
+    9633 WT1  5661 TIP3 OH2  OT    -0.834000       15.9994           0
+    9634 WT1  5661 TIP3 H1   HT     0.417000        1.0080           0
+    9635 WT1  5661 TIP3 H2   HT     0.417000        1.0080           0
+    9636 WT1  5662 TIP3 OH2  OT    -0.834000       15.9994           0
+    9637 WT1  5662 TIP3 H1   HT     0.417000        1.0080           0
+    9638 WT1  5662 TIP3 H2   HT     0.417000        1.0080           0
+    9639 WT1  5663 TIP3 OH2  OT    -0.834000       15.9994           0
+    9640 WT1  5663 TIP3 H1   HT     0.417000        1.0080           0
+    9641 WT1  5663 TIP3 H2   HT     0.417000        1.0080           0
+    9642 WT1  5665 TIP3 OH2  OT    -0.834000       15.9994           0
+    9643 WT1  5665 TIP3 H1   HT     0.417000        1.0080           0
+    9644 WT1  5665 TIP3 H2   HT     0.417000        1.0080           0
+    9645 WT1  5667 TIP3 OH2  OT    -0.834000       15.9994           0
+    9646 WT1  5667 TIP3 H1   HT     0.417000        1.0080           0
+    9647 WT1  5667 TIP3 H2   HT     0.417000        1.0080           0
+    9648 WT1  5669 TIP3 OH2  OT    -0.834000       15.9994           0
+    9649 WT1  5669 TIP3 H1   HT     0.417000        1.0080           0
+    9650 WT1  5669 TIP3 H2   HT     0.417000        1.0080           0
+    9651 WT1  5673 TIP3 OH2  OT    -0.834000       15.9994           0
+    9652 WT1  5673 TIP3 H1   HT     0.417000        1.0080           0
+    9653 WT1  5673 TIP3 H2   HT     0.417000        1.0080           0
+    9654 WT1  5674 TIP3 OH2  OT    -0.834000       15.9994           0
+    9655 WT1  5674 TIP3 H1   HT     0.417000        1.0080           0
+    9656 WT1  5674 TIP3 H2   HT     0.417000        1.0080           0
+    9657 WT1  5675 TIP3 OH2  OT    -0.834000       15.9994           0
+    9658 WT1  5675 TIP3 H1   HT     0.417000        1.0080           0
+    9659 WT1  5675 TIP3 H2   HT     0.417000        1.0080           0
+    9660 WT1  5676 TIP3 OH2  OT    -0.834000       15.9994           0
+    9661 WT1  5676 TIP3 H1   HT     0.417000        1.0080           0
+    9662 WT1  5676 TIP3 H2   HT     0.417000        1.0080           0
+    9663 WT1  5678 TIP3 OH2  OT    -0.834000       15.9994           0
+    9664 WT1  5678 TIP3 H1   HT     0.417000        1.0080           0
+    9665 WT1  5678 TIP3 H2   HT     0.417000        1.0080           0
+    9666 WT1  5679 TIP3 OH2  OT    -0.834000       15.9994           0
+    9667 WT1  5679 TIP3 H1   HT     0.417000        1.0080           0
+    9668 WT1  5679 TIP3 H2   HT     0.417000        1.0080           0
+    9669 WT1  5680 TIP3 OH2  OT    -0.834000       15.9994           0
+    9670 WT1  5680 TIP3 H1   HT     0.417000        1.0080           0
+    9671 WT1  5680 TIP3 H2   HT     0.417000        1.0080           0
+    9672 WT1  5681 TIP3 OH2  OT    -0.834000       15.9994           0
+    9673 WT1  5681 TIP3 H1   HT     0.417000        1.0080           0
+    9674 WT1  5681 TIP3 H2   HT     0.417000        1.0080           0
+    9675 WT1  5682 TIP3 OH2  OT    -0.834000       15.9994           0
+    9676 WT1  5682 TIP3 H1   HT     0.417000        1.0080           0
+    9677 WT1  5682 TIP3 H2   HT     0.417000        1.0080           0
+    9678 WT1  5684 TIP3 OH2  OT    -0.834000       15.9994           0
+    9679 WT1  5684 TIP3 H1   HT     0.417000        1.0080           0
+    9680 WT1  5684 TIP3 H2   HT     0.417000        1.0080           0
+    9681 WT1  5685 TIP3 OH2  OT    -0.834000       15.9994           0
+    9682 WT1  5685 TIP3 H1   HT     0.417000        1.0080           0
+    9683 WT1  5685 TIP3 H2   HT     0.417000        1.0080           0
+    9684 WT1  5686 TIP3 OH2  OT    -0.834000       15.9994           0
+    9685 WT1  5686 TIP3 H1   HT     0.417000        1.0080           0
+    9686 WT1  5686 TIP3 H2   HT     0.417000        1.0080           0
+    9687 WT1  5687 TIP3 OH2  OT    -0.834000       15.9994           0
+    9688 WT1  5687 TIP3 H1   HT     0.417000        1.0080           0
+    9689 WT1  5687 TIP3 H2   HT     0.417000        1.0080           0
+    9690 WT1  5690 TIP3 OH2  OT    -0.834000       15.9994           0
+    9691 WT1  5690 TIP3 H1   HT     0.417000        1.0080           0
+    9692 WT1  5690 TIP3 H2   HT     0.417000        1.0080           0
+    9693 WT1  5693 TIP3 OH2  OT    -0.834000       15.9994           0
+    9694 WT1  5693 TIP3 H1   HT     0.417000        1.0080           0
+    9695 WT1  5693 TIP3 H2   HT     0.417000        1.0080           0
+    9696 WT1  5694 TIP3 OH2  OT    -0.834000       15.9994           0
+    9697 WT1  5694 TIP3 H1   HT     0.417000        1.0080           0
+    9698 WT1  5694 TIP3 H2   HT     0.417000        1.0080           0
+    9699 WT1  5695 TIP3 OH2  OT    -0.834000       15.9994           0
+    9700 WT1  5695 TIP3 H1   HT     0.417000        1.0080           0
+    9701 WT1  5695 TIP3 H2   HT     0.417000        1.0080           0
+    9702 WT1  5696 TIP3 OH2  OT    -0.834000       15.9994           0
+    9703 WT1  5696 TIP3 H1   HT     0.417000        1.0080           0
+    9704 WT1  5696 TIP3 H2   HT     0.417000        1.0080           0
+    9705 WT1  5697 TIP3 OH2  OT    -0.834000       15.9994           0
+    9706 WT1  5697 TIP3 H1   HT     0.417000        1.0080           0
+    9707 WT1  5697 TIP3 H2   HT     0.417000        1.0080           0
+    9708 WT1  5698 TIP3 OH2  OT    -0.834000       15.9994           0
+    9709 WT1  5698 TIP3 H1   HT     0.417000        1.0080           0
+    9710 WT1  5698 TIP3 H2   HT     0.417000        1.0080           0
+    9711 WT1  5700 TIP3 OH2  OT    -0.834000       15.9994           0
+    9712 WT1  5700 TIP3 H1   HT     0.417000        1.0080           0
+    9713 WT1  5700 TIP3 H2   HT     0.417000        1.0080           0
+    9714 WT1  5704 TIP3 OH2  OT    -0.834000       15.9994           0
+    9715 WT1  5704 TIP3 H1   HT     0.417000        1.0080           0
+    9716 WT1  5704 TIP3 H2   HT     0.417000        1.0080           0
+    9717 WT1  5705 TIP3 OH2  OT    -0.834000       15.9994           0
+    9718 WT1  5705 TIP3 H1   HT     0.417000        1.0080           0
+    9719 WT1  5705 TIP3 H2   HT     0.417000        1.0080           0
+    9720 WT1  5707 TIP3 OH2  OT    -0.834000       15.9994           0
+    9721 WT1  5707 TIP3 H1   HT     0.417000        1.0080           0
+    9722 WT1  5707 TIP3 H2   HT     0.417000        1.0080           0
+    9723 WT1  5710 TIP3 OH2  OT    -0.834000       15.9994           0
+    9724 WT1  5710 TIP3 H1   HT     0.417000        1.0080           0
+    9725 WT1  5710 TIP3 H2   HT     0.417000        1.0080           0
+    9726 WT1  5713 TIP3 OH2  OT    -0.834000       15.9994           0
+    9727 WT1  5713 TIP3 H1   HT     0.417000        1.0080           0
+    9728 WT1  5713 TIP3 H2   HT     0.417000        1.0080           0
+    9729 WT1  5714 TIP3 OH2  OT    -0.834000       15.9994           0
+    9730 WT1  5714 TIP3 H1   HT     0.417000        1.0080           0
+    9731 WT1  5714 TIP3 H2   HT     0.417000        1.0080           0
+    9732 WT1  5716 TIP3 OH2  OT    -0.834000       15.9994           0
+    9733 WT1  5716 TIP3 H1   HT     0.417000        1.0080           0
+    9734 WT1  5716 TIP3 H2   HT     0.417000        1.0080           0
+    9735 WT1  5717 TIP3 OH2  OT    -0.834000       15.9994           0
+    9736 WT1  5717 TIP3 H1   HT     0.417000        1.0080           0
+    9737 WT1  5717 TIP3 H2   HT     0.417000        1.0080           0
+    9738 WT1  5718 TIP3 OH2  OT    -0.834000       15.9994           0
+    9739 WT1  5718 TIP3 H1   HT     0.417000        1.0080           0
+    9740 WT1  5718 TIP3 H2   HT     0.417000        1.0080           0
+    9741 WT1  5719 TIP3 OH2  OT    -0.834000       15.9994           0
+    9742 WT1  5719 TIP3 H1   HT     0.417000        1.0080           0
+    9743 WT1  5719 TIP3 H2   HT     0.417000        1.0080           0
+    9744 WT1  5720 TIP3 OH2  OT    -0.834000       15.9994           0
+    9745 WT1  5720 TIP3 H1   HT     0.417000        1.0080           0
+    9746 WT1  5720 TIP3 H2   HT     0.417000        1.0080           0
+    9747 WT1  5721 TIP3 OH2  OT    -0.834000       15.9994           0
+    9748 WT1  5721 TIP3 H1   HT     0.417000        1.0080           0
+    9749 WT1  5721 TIP3 H2   HT     0.417000        1.0080           0
+    9750 WT1  5723 TIP3 OH2  OT    -0.834000       15.9994           0
+    9751 WT1  5723 TIP3 H1   HT     0.417000        1.0080           0
+    9752 WT1  5723 TIP3 H2   HT     0.417000        1.0080           0
+    9753 WT1  5724 TIP3 OH2  OT    -0.834000       15.9994           0
+    9754 WT1  5724 TIP3 H1   HT     0.417000        1.0080           0
+    9755 WT1  5724 TIP3 H2   HT     0.417000        1.0080           0
+    9756 WT1  5725 TIP3 OH2  OT    -0.834000       15.9994           0
+    9757 WT1  5725 TIP3 H1   HT     0.417000        1.0080           0
+    9758 WT1  5725 TIP3 H2   HT     0.417000        1.0080           0
+    9759 WT1  5730 TIP3 OH2  OT    -0.834000       15.9994           0
+    9760 WT1  5730 TIP3 H1   HT     0.417000        1.0080           0
+    9761 WT1  5730 TIP3 H2   HT     0.417000        1.0080           0
+    9762 WT1  5734 TIP3 OH2  OT    -0.834000       15.9994           0
+    9763 WT1  5734 TIP3 H1   HT     0.417000        1.0080           0
+    9764 WT1  5734 TIP3 H2   HT     0.417000        1.0080           0
+    9765 WT1  5736 TIP3 OH2  OT    -0.834000       15.9994           0
+    9766 WT1  5736 TIP3 H1   HT     0.417000        1.0080           0
+    9767 WT1  5736 TIP3 H2   HT     0.417000        1.0080           0
+    9768 WT1  5740 TIP3 OH2  OT    -0.834000       15.9994           0
+    9769 WT1  5740 TIP3 H1   HT     0.417000        1.0080           0
+    9770 WT1  5740 TIP3 H2   HT     0.417000        1.0080           0
+    9771 WT1  5741 TIP3 OH2  OT    -0.834000       15.9994           0
+    9772 WT1  5741 TIP3 H1   HT     0.417000        1.0080           0
+    9773 WT1  5741 TIP3 H2   HT     0.417000        1.0080           0
+    9774 WT1  5743 TIP3 OH2  OT    -0.834000       15.9994           0
+    9775 WT1  5743 TIP3 H1   HT     0.417000        1.0080           0
+    9776 WT1  5743 TIP3 H2   HT     0.417000        1.0080           0
+    9777 WT1  5745 TIP3 OH2  OT    -0.834000       15.9994           0
+    9778 WT1  5745 TIP3 H1   HT     0.417000        1.0080           0
+    9779 WT1  5745 TIP3 H2   HT     0.417000        1.0080           0
+    9780 WT1  5747 TIP3 OH2  OT    -0.834000       15.9994           0
+    9781 WT1  5747 TIP3 H1   HT     0.417000        1.0080           0
+    9782 WT1  5747 TIP3 H2   HT     0.417000        1.0080           0
+    9783 WT1  5748 TIP3 OH2  OT    -0.834000       15.9994           0
+    9784 WT1  5748 TIP3 H1   HT     0.417000        1.0080           0
+    9785 WT1  5748 TIP3 H2   HT     0.417000        1.0080           0
+    9786 WT1  5755 TIP3 OH2  OT    -0.834000       15.9994           0
+    9787 WT1  5755 TIP3 H1   HT     0.417000        1.0080           0
+    9788 WT1  5755 TIP3 H2   HT     0.417000        1.0080           0
+    9789 WT1  5756 TIP3 OH2  OT    -0.834000       15.9994           0
+    9790 WT1  5756 TIP3 H1   HT     0.417000        1.0080           0
+    9791 WT1  5756 TIP3 H2   HT     0.417000        1.0080           0
+    9792 WT1  5758 TIP3 OH2  OT    -0.834000       15.9994           0
+    9793 WT1  5758 TIP3 H1   HT     0.417000        1.0080           0
+    9794 WT1  5758 TIP3 H2   HT     0.417000        1.0080           0
+    9795 WT1  5759 TIP3 OH2  OT    -0.834000       15.9994           0
+    9796 WT1  5759 TIP3 H1   HT     0.417000        1.0080           0
+    9797 WT1  5759 TIP3 H2   HT     0.417000        1.0080           0
+    9798 WT1  5760 TIP3 OH2  OT    -0.834000       15.9994           0
+    9799 WT1  5760 TIP3 H1   HT     0.417000        1.0080           0
+    9800 WT1  5760 TIP3 H2   HT     0.417000        1.0080           0
+    9801 WT1  5761 TIP3 OH2  OT    -0.834000       15.9994           0
+    9802 WT1  5761 TIP3 H1   HT     0.417000        1.0080           0
+    9803 WT1  5761 TIP3 H2   HT     0.417000        1.0080           0
+    9804 WT1  5762 TIP3 OH2  OT    -0.834000       15.9994           0
+    9805 WT1  5762 TIP3 H1   HT     0.417000        1.0080           0
+    9806 WT1  5762 TIP3 H2   HT     0.417000        1.0080           0
+    9807 WT1  5765 TIP3 OH2  OT    -0.834000       15.9994           0
+    9808 WT1  5765 TIP3 H1   HT     0.417000        1.0080           0
+    9809 WT1  5765 TIP3 H2   HT     0.417000        1.0080           0
+    9810 WT1  5767 TIP3 OH2  OT    -0.834000       15.9994           0
+    9811 WT1  5767 TIP3 H1   HT     0.417000        1.0080           0
+    9812 WT1  5767 TIP3 H2   HT     0.417000        1.0080           0
+    9813 WT1  5768 TIP3 OH2  OT    -0.834000       15.9994           0
+    9814 WT1  5768 TIP3 H1   HT     0.417000        1.0080           0
+    9815 WT1  5768 TIP3 H2   HT     0.417000        1.0080           0
+    9816 WT1  5770 TIP3 OH2  OT    -0.834000       15.9994           0
+    9817 WT1  5770 TIP3 H1   HT     0.417000        1.0080           0
+    9818 WT1  5770 TIP3 H2   HT     0.417000        1.0080           0
+    9819 WT1  5777 TIP3 OH2  OT    -0.834000       15.9994           0
+    9820 WT1  5777 TIP3 H1   HT     0.417000        1.0080           0
+    9821 WT1  5777 TIP3 H2   HT     0.417000        1.0080           0
+    9822 WT1  5780 TIP3 OH2  OT    -0.834000       15.9994           0
+    9823 WT1  5780 TIP3 H1   HT     0.417000        1.0080           0
+    9824 WT1  5780 TIP3 H2   HT     0.417000        1.0080           0
+    9825 WT1  5783 TIP3 OH2  OT    -0.834000       15.9994           0
+    9826 WT1  5783 TIP3 H1   HT     0.417000        1.0080           0
+    9827 WT1  5783 TIP3 H2   HT     0.417000        1.0080           0
+    9828 WT1  5784 TIP3 OH2  OT    -0.834000       15.9994           0
+    9829 WT1  5784 TIP3 H1   HT     0.417000        1.0080           0
+    9830 WT1  5784 TIP3 H2   HT     0.417000        1.0080           0
+    9831 WT1  5785 TIP3 OH2  OT    -0.834000       15.9994           0
+    9832 WT1  5785 TIP3 H1   HT     0.417000        1.0080           0
+    9833 WT1  5785 TIP3 H2   HT     0.417000        1.0080           0
+    9834 WT1  5786 TIP3 OH2  OT    -0.834000       15.9994           0
+    9835 WT1  5786 TIP3 H1   HT     0.417000        1.0080           0
+    9836 WT1  5786 TIP3 H2   HT     0.417000        1.0080           0
+    9837 WT1  5787 TIP3 OH2  OT    -0.834000       15.9994           0
+    9838 WT1  5787 TIP3 H1   HT     0.417000        1.0080           0
+    9839 WT1  5787 TIP3 H2   HT     0.417000        1.0080           0
+    9840 WT1  5788 TIP3 OH2  OT    -0.834000       15.9994           0
+    9841 WT1  5788 TIP3 H1   HT     0.417000        1.0080           0
+    9842 WT1  5788 TIP3 H2   HT     0.417000        1.0080           0
+    9843 WT1  5791 TIP3 OH2  OT    -0.834000       15.9994           0
+    9844 WT1  5791 TIP3 H1   HT     0.417000        1.0080           0
+    9845 WT1  5791 TIP3 H2   HT     0.417000        1.0080           0
+    9846 WT1  5795 TIP3 OH2  OT    -0.834000       15.9994           0
+    9847 WT1  5795 TIP3 H1   HT     0.417000        1.0080           0
+    9848 WT1  5795 TIP3 H2   HT     0.417000        1.0080           0
+    9849 WT1  5797 TIP3 OH2  OT    -0.834000       15.9994           0
+    9850 WT1  5797 TIP3 H1   HT     0.417000        1.0080           0
+    9851 WT1  5797 TIP3 H2   HT     0.417000        1.0080           0
+    9852 WT1  5799 TIP3 OH2  OT    -0.834000       15.9994           0
+    9853 WT1  5799 TIP3 H1   HT     0.417000        1.0080           0
+    9854 WT1  5799 TIP3 H2   HT     0.417000        1.0080           0
+    9855 WT1  5803 TIP3 OH2  OT    -0.834000       15.9994           0
+    9856 WT1  5803 TIP3 H1   HT     0.417000        1.0080           0
+    9857 WT1  5803 TIP3 H2   HT     0.417000        1.0080           0
+    9858 WT1  5804 TIP3 OH2  OT    -0.834000       15.9994           0
+    9859 WT1  5804 TIP3 H1   HT     0.417000        1.0080           0
+    9860 WT1  5804 TIP3 H2   HT     0.417000        1.0080           0
+    9861 WT1  5805 TIP3 OH2  OT    -0.834000       15.9994           0
+    9862 WT1  5805 TIP3 H1   HT     0.417000        1.0080           0
+    9863 WT1  5805 TIP3 H2   HT     0.417000        1.0080           0
+    9864 WT1  5806 TIP3 OH2  OT    -0.834000       15.9994           0
+    9865 WT1  5806 TIP3 H1   HT     0.417000        1.0080           0
+    9866 WT1  5806 TIP3 H2   HT     0.417000        1.0080           0
+    9867 WT1  5807 TIP3 OH2  OT    -0.834000       15.9994           0
+    9868 WT1  5807 TIP3 H1   HT     0.417000        1.0080           0
+    9869 WT1  5807 TIP3 H2   HT     0.417000        1.0080           0
+    9870 WT1  5808 TIP3 OH2  OT    -0.834000       15.9994           0
+    9871 WT1  5808 TIP3 H1   HT     0.417000        1.0080           0
+    9872 WT1  5808 TIP3 H2   HT     0.417000        1.0080           0
+    9873 WT1  5812 TIP3 OH2  OT    -0.834000       15.9994           0
+    9874 WT1  5812 TIP3 H1   HT     0.417000        1.0080           0
+    9875 WT1  5812 TIP3 H2   HT     0.417000        1.0080           0
+    9876 WT1  5818 TIP3 OH2  OT    -0.834000       15.9994           0
+    9877 WT1  5818 TIP3 H1   HT     0.417000        1.0080           0
+    9878 WT1  5818 TIP3 H2   HT     0.417000        1.0080           0
+    9879 WT1  5820 TIP3 OH2  OT    -0.834000       15.9994           0
+    9880 WT1  5820 TIP3 H1   HT     0.417000        1.0080           0
+    9881 WT1  5820 TIP3 H2   HT     0.417000        1.0080           0
+    9882 WT1  5821 TIP3 OH2  OT    -0.834000       15.9994           0
+    9883 WT1  5821 TIP3 H1   HT     0.417000        1.0080           0
+    9884 WT1  5821 TIP3 H2   HT     0.417000        1.0080           0
+    9885 WT1  5823 TIP3 OH2  OT    -0.834000       15.9994           0
+    9886 WT1  5823 TIP3 H1   HT     0.417000        1.0080           0
+    9887 WT1  5823 TIP3 H2   HT     0.417000        1.0080           0
+    9888 WT1  5824 TIP3 OH2  OT    -0.834000       15.9994           0
+    9889 WT1  5824 TIP3 H1   HT     0.417000        1.0080           0
+    9890 WT1  5824 TIP3 H2   HT     0.417000        1.0080           0
+    9891 WT1  5825 TIP3 OH2  OT    -0.834000       15.9994           0
+    9892 WT1  5825 TIP3 H1   HT     0.417000        1.0080           0
+    9893 WT1  5825 TIP3 H2   HT     0.417000        1.0080           0
+    9894 WT1  5826 TIP3 OH2  OT    -0.834000       15.9994           0
+    9895 WT1  5826 TIP3 H1   HT     0.417000        1.0080           0
+    9896 WT1  5826 TIP3 H2   HT     0.417000        1.0080           0
+    9897 WT1  5829 TIP3 OH2  OT    -0.834000       15.9994           0
+    9898 WT1  5829 TIP3 H1   HT     0.417000        1.0080           0
+    9899 WT1  5829 TIP3 H2   HT     0.417000        1.0080           0
+    9900 WT1  5832 TIP3 OH2  OT    -0.834000       15.9994           0
+    9901 WT1  5832 TIP3 H1   HT     0.417000        1.0080           0
+    9902 WT1  5832 TIP3 H2   HT     0.417000        1.0080           0
+    9903 WT1  5834 TIP3 OH2  OT    -0.834000       15.9994           0
+    9904 WT1  5834 TIP3 H1   HT     0.417000        1.0080           0
+    9905 WT1  5834 TIP3 H2   HT     0.417000        1.0080           0
+    9906 WT1  5835 TIP3 OH2  OT    -0.834000       15.9994           0
+    9907 WT1  5835 TIP3 H1   HT     0.417000        1.0080           0
+    9908 WT1  5835 TIP3 H2   HT     0.417000        1.0080           0
+    9909 WT1  5839 TIP3 OH2  OT    -0.834000       15.9994           0
+    9910 WT1  5839 TIP3 H1   HT     0.417000        1.0080           0
+    9911 WT1  5839 TIP3 H2   HT     0.417000        1.0080           0
+    9912 WT1  5840 TIP3 OH2  OT    -0.834000       15.9994           0
+    9913 WT1  5840 TIP3 H1   HT     0.417000        1.0080           0
+    9914 WT1  5840 TIP3 H2   HT     0.417000        1.0080           0
+    9915 WT1  5841 TIP3 OH2  OT    -0.834000       15.9994           0
+    9916 WT1  5841 TIP3 H1   HT     0.417000        1.0080           0
+    9917 WT1  5841 TIP3 H2   HT     0.417000        1.0080           0
+    9918 WT1  5842 TIP3 OH2  OT    -0.834000       15.9994           0
+    9919 WT1  5842 TIP3 H1   HT     0.417000        1.0080           0
+    9920 WT1  5842 TIP3 H2   HT     0.417000        1.0080           0
+    9921 WT1  5844 TIP3 OH2  OT    -0.834000       15.9994           0
+    9922 WT1  5844 TIP3 H1   HT     0.417000        1.0080           0
+    9923 WT1  5844 TIP3 H2   HT     0.417000        1.0080           0
+    9924 WT1  5845 TIP3 OH2  OT    -0.834000       15.9994           0
+    9925 WT1  5845 TIP3 H1   HT     0.417000        1.0080           0
+    9926 WT1  5845 TIP3 H2   HT     0.417000        1.0080           0
+    9927 WT1  5846 TIP3 OH2  OT    -0.834000       15.9994           0
+    9928 WT1  5846 TIP3 H1   HT     0.417000        1.0080           0
+    9929 WT1  5846 TIP3 H2   HT     0.417000        1.0080           0
+    9930 WT1  5847 TIP3 OH2  OT    -0.834000       15.9994           0
+    9931 WT1  5847 TIP3 H1   HT     0.417000        1.0080           0
+    9932 WT1  5847 TIP3 H2   HT     0.417000        1.0080           0
+    9933 WT1  5849 TIP3 OH2  OT    -0.834000       15.9994           0
+    9934 WT1  5849 TIP3 H1   HT     0.417000        1.0080           0
+    9935 WT1  5849 TIP3 H2   HT     0.417000        1.0080           0
+    9936 WT1  5860 TIP3 OH2  OT    -0.834000       15.9994           0
+    9937 WT1  5860 TIP3 H1   HT     0.417000        1.0080           0
+    9938 WT1  5860 TIP3 H2   HT     0.417000        1.0080           0
+    9939 WT1  5861 TIP3 OH2  OT    -0.834000       15.9994           0
+    9940 WT1  5861 TIP3 H1   HT     0.417000        1.0080           0
+    9941 WT1  5861 TIP3 H2   HT     0.417000        1.0080           0
+    9942 WT1  5862 TIP3 OH2  OT    -0.834000       15.9994           0
+    9943 WT1  5862 TIP3 H1   HT     0.417000        1.0080           0
+    9944 WT1  5862 TIP3 H2   HT     0.417000        1.0080           0
+    9945 WT1  5864 TIP3 OH2  OT    -0.834000       15.9994           0
+    9946 WT1  5864 TIP3 H1   HT     0.417000        1.0080           0
+    9947 WT1  5864 TIP3 H2   HT     0.417000        1.0080           0
+    9948 WT1  5865 TIP3 OH2  OT    -0.834000       15.9994           0
+    9949 WT1  5865 TIP3 H1   HT     0.417000        1.0080           0
+    9950 WT1  5865 TIP3 H2   HT     0.417000        1.0080           0
+    9951 WT1  5867 TIP3 OH2  OT    -0.834000       15.9994           0
+    9952 WT1  5867 TIP3 H1   HT     0.417000        1.0080           0
+    9953 WT1  5867 TIP3 H2   HT     0.417000        1.0080           0
+    9954 WT1  5868 TIP3 OH2  OT    -0.834000       15.9994           0
+    9955 WT1  5868 TIP3 H1   HT     0.417000        1.0080           0
+    9956 WT1  5868 TIP3 H2   HT     0.417000        1.0080           0
+    9957 WT1  5869 TIP3 OH2  OT    -0.834000       15.9994           0
+    9958 WT1  5869 TIP3 H1   HT     0.417000        1.0080           0
+    9959 WT1  5869 TIP3 H2   HT     0.417000        1.0080           0
+    9960 WT1  5870 TIP3 OH2  OT    -0.834000       15.9994           0
+    9961 WT1  5870 TIP3 H1   HT     0.417000        1.0080           0
+    9962 WT1  5870 TIP3 H2   HT     0.417000        1.0080           0
+    9963 WT1  5873 TIP3 OH2  OT    -0.834000       15.9994           0
+    9964 WT1  5873 TIP3 H1   HT     0.417000        1.0080           0
+    9965 WT1  5873 TIP3 H2   HT     0.417000        1.0080           0
+    9966 WT1  5881 TIP3 OH2  OT    -0.834000       15.9994           0
+    9967 WT1  5881 TIP3 H1   HT     0.417000        1.0080           0
+    9968 WT1  5881 TIP3 H2   HT     0.417000        1.0080           0
+    9969 WT1  5884 TIP3 OH2  OT    -0.834000       15.9994           0
+    9970 WT1  5884 TIP3 H1   HT     0.417000        1.0080           0
+    9971 WT1  5884 TIP3 H2   HT     0.417000        1.0080           0
+    9972 WT1  5887 TIP3 OH2  OT    -0.834000       15.9994           0
+    9973 WT1  5887 TIP3 H1   HT     0.417000        1.0080           0
+    9974 WT1  5887 TIP3 H2   HT     0.417000        1.0080           0
+    9975 WT1  5889 TIP3 OH2  OT    -0.834000       15.9994           0
+    9976 WT1  5889 TIP3 H1   HT     0.417000        1.0080           0
+    9977 WT1  5889 TIP3 H2   HT     0.417000        1.0080           0
+    9978 WT1  5890 TIP3 OH2  OT    -0.834000       15.9994           0
+    9979 WT1  5890 TIP3 H1   HT     0.417000        1.0080           0
+    9980 WT1  5890 TIP3 H2   HT     0.417000        1.0080           0
+    9981 WT1  5891 TIP3 OH2  OT    -0.834000       15.9994           0
+    9982 WT1  5891 TIP3 H1   HT     0.417000        1.0080           0
+    9983 WT1  5891 TIP3 H2   HT     0.417000        1.0080           0
+    9984 WT1  5897 TIP3 OH2  OT    -0.834000       15.9994           0
+    9985 WT1  5897 TIP3 H1   HT     0.417000        1.0080           0
+    9986 WT1  5897 TIP3 H2   HT     0.417000        1.0080           0
+    9987 WT1  5899 TIP3 OH2  OT    -0.834000       15.9994           0
+    9988 WT1  5899 TIP3 H1   HT     0.417000        1.0080           0
+    9989 WT1  5899 TIP3 H2   HT     0.417000        1.0080           0
+    9990 WT1  5901 TIP3 OH2  OT    -0.834000       15.9994           0
+    9991 WT1  5901 TIP3 H1   HT     0.417000        1.0080           0
+    9992 WT1  5901 TIP3 H2   HT     0.417000        1.0080           0
+    9993 WT1  5903 TIP3 OH2  OT    -0.834000       15.9994           0
+    9994 WT1  5903 TIP3 H1   HT     0.417000        1.0080           0
+    9995 WT1  5903 TIP3 H2   HT     0.417000        1.0080           0
+    9996 WT1  5904 TIP3 OH2  OT    -0.834000       15.9994           0
+    9997 WT1  5904 TIP3 H1   HT     0.417000        1.0080           0
+    9998 WT1  5904 TIP3 H2   HT     0.417000        1.0080           0
+    9999 WT1  5906 TIP3 OH2  OT    -0.834000       15.9994           0
+   10000 WT1  5906 TIP3 H1   HT     0.417000        1.0080           0
+   10001 WT1  5906 TIP3 H2   HT     0.417000        1.0080           0
+   10002 WT1  5907 TIP3 OH2  OT    -0.834000       15.9994           0
+   10003 WT1  5907 TIP3 H1   HT     0.417000        1.0080           0
+   10004 WT1  5907 TIP3 H2   HT     0.417000        1.0080           0
+   10005 WT1  5908 TIP3 OH2  OT    -0.834000       15.9994           0
+   10006 WT1  5908 TIP3 H1   HT     0.417000        1.0080           0
+   10007 WT1  5908 TIP3 H2   HT     0.417000        1.0080           0
+   10008 WT1  5909 TIP3 OH2  OT    -0.834000       15.9994           0
+   10009 WT1  5909 TIP3 H1   HT     0.417000        1.0080           0
+   10010 WT1  5909 TIP3 H2   HT     0.417000        1.0080           0
+   10011 WT1  5910 TIP3 OH2  OT    -0.834000       15.9994           0
+   10012 WT1  5910 TIP3 H1   HT     0.417000        1.0080           0
+   10013 WT1  5910 TIP3 H2   HT     0.417000        1.0080           0
+   10014 WT1  5911 TIP3 OH2  OT    -0.834000       15.9994           0
+   10015 WT1  5911 TIP3 H1   HT     0.417000        1.0080           0
+   10016 WT1  5911 TIP3 H2   HT     0.417000        1.0080           0
+   10017 WT1  5914 TIP3 OH2  OT    -0.834000       15.9994           0
+   10018 WT1  5914 TIP3 H1   HT     0.417000        1.0080           0
+   10019 WT1  5914 TIP3 H2   HT     0.417000        1.0080           0
+   10020 WT1  5919 TIP3 OH2  OT    -0.834000       15.9994           0
+   10021 WT1  5919 TIP3 H1   HT     0.417000        1.0080           0
+   10022 WT1  5919 TIP3 H2   HT     0.417000        1.0080           0
+   10023 WT1  5920 TIP3 OH2  OT    -0.834000       15.9994           0
+   10024 WT1  5920 TIP3 H1   HT     0.417000        1.0080           0
+   10025 WT1  5920 TIP3 H2   HT     0.417000        1.0080           0
+   10026 WT1  5924 TIP3 OH2  OT    -0.834000       15.9994           0
+   10027 WT1  5924 TIP3 H1   HT     0.417000        1.0080           0
+   10028 WT1  5924 TIP3 H2   HT     0.417000        1.0080           0
+   10029 WT1  5925 TIP3 OH2  OT    -0.834000       15.9994           0
+   10030 WT1  5925 TIP3 H1   HT     0.417000        1.0080           0
+   10031 WT1  5925 TIP3 H2   HT     0.417000        1.0080           0
+   10032 WT1  5926 TIP3 OH2  OT    -0.834000       15.9994           0
+   10033 WT1  5926 TIP3 H1   HT     0.417000        1.0080           0
+   10034 WT1  5926 TIP3 H2   HT     0.417000        1.0080           0
+   10035 WT1  5927 TIP3 OH2  OT    -0.834000       15.9994           0
+   10036 WT1  5927 TIP3 H1   HT     0.417000        1.0080           0
+   10037 WT1  5927 TIP3 H2   HT     0.417000        1.0080           0
+   10038 WT1  5928 TIP3 OH2  OT    -0.834000       15.9994           0
+   10039 WT1  5928 TIP3 H1   HT     0.417000        1.0080           0
+   10040 WT1  5928 TIP3 H2   HT     0.417000        1.0080           0
+   10041 WT1  5929 TIP3 OH2  OT    -0.834000       15.9994           0
+   10042 WT1  5929 TIP3 H1   HT     0.417000        1.0080           0
+   10043 WT1  5929 TIP3 H2   HT     0.417000        1.0080           0
+   10044 WT1  5930 TIP3 OH2  OT    -0.834000       15.9994           0
+   10045 WT1  5930 TIP3 H1   HT     0.417000        1.0080           0
+   10046 WT1  5930 TIP3 H2   HT     0.417000        1.0080           0
+   10047 WT1  5932 TIP3 OH2  OT    -0.834000       15.9994           0
+   10048 WT1  5932 TIP3 H1   HT     0.417000        1.0080           0
+   10049 WT1  5932 TIP3 H2   HT     0.417000        1.0080           0
+   10050 WT1  5933 TIP3 OH2  OT    -0.834000       15.9994           0
+   10051 WT1  5933 TIP3 H1   HT     0.417000        1.0080           0
+   10052 WT1  5933 TIP3 H2   HT     0.417000        1.0080           0
+   10053 WT1  5935 TIP3 OH2  OT    -0.834000       15.9994           0
+   10054 WT1  5935 TIP3 H1   HT     0.417000        1.0080           0
+   10055 WT1  5935 TIP3 H2   HT     0.417000        1.0080           0
+   10056 WT1  5941 TIP3 OH2  OT    -0.834000       15.9994           0
+   10057 WT1  5941 TIP3 H1   HT     0.417000        1.0080           0
+   10058 WT1  5941 TIP3 H2   HT     0.417000        1.0080           0
+   10059 WT1  5950 TIP3 OH2  OT    -0.834000       15.9994           0
+   10060 WT1  5950 TIP3 H1   HT     0.417000        1.0080           0
+   10061 WT1  5950 TIP3 H2   HT     0.417000        1.0080           0
+   10062 WT1  5952 TIP3 OH2  OT    -0.834000       15.9994           0
+   10063 WT1  5952 TIP3 H1   HT     0.417000        1.0080           0
+   10064 WT1  5952 TIP3 H2   HT     0.417000        1.0080           0
+   10065 WT1  5954 TIP3 OH2  OT    -0.834000       15.9994           0
+   10066 WT1  5954 TIP3 H1   HT     0.417000        1.0080           0
+   10067 WT1  5954 TIP3 H2   HT     0.417000        1.0080           0
+   10068 WT1  5962 TIP3 OH2  OT    -0.834000       15.9994           0
+   10069 WT1  5962 TIP3 H1   HT     0.417000        1.0080           0
+   10070 WT1  5962 TIP3 H2   HT     0.417000        1.0080           0
+   10071 WT1  5965 TIP3 OH2  OT    -0.834000       15.9994           0
+   10072 WT1  5965 TIP3 H1   HT     0.417000        1.0080           0
+   10073 WT1  5965 TIP3 H2   HT     0.417000        1.0080           0
+   10074 WT1  5967 TIP3 OH2  OT    -0.834000       15.9994           0
+   10075 WT1  5967 TIP3 H1   HT     0.417000        1.0080           0
+   10076 WT1  5967 TIP3 H2   HT     0.417000        1.0080           0
+   10077 WT1  5969 TIP3 OH2  OT    -0.834000       15.9994           0
+   10078 WT1  5969 TIP3 H1   HT     0.417000        1.0080           0
+   10079 WT1  5969 TIP3 H2   HT     0.417000        1.0080           0
+   10080 WT1  5970 TIP3 OH2  OT    -0.834000       15.9994           0
+   10081 WT1  5970 TIP3 H1   HT     0.417000        1.0080           0
+   10082 WT1  5970 TIP3 H2   HT     0.417000        1.0080           0
+   10083 WT1  5971 TIP3 OH2  OT    -0.834000       15.9994           0
+   10084 WT1  5971 TIP3 H1   HT     0.417000        1.0080           0
+   10085 WT1  5971 TIP3 H2   HT     0.417000        1.0080           0
+   10086 WT1  5972 TIP3 OH2  OT    -0.834000       15.9994           0
+   10087 WT1  5972 TIP3 H1   HT     0.417000        1.0080           0
+   10088 WT1  5972 TIP3 H2   HT     0.417000        1.0080           0
+   10089 WT1  5973 TIP3 OH2  OT    -0.834000       15.9994           0
+   10090 WT1  5973 TIP3 H1   HT     0.417000        1.0080           0
+   10091 WT1  5973 TIP3 H2   HT     0.417000        1.0080           0
+   10092 WT1  5975 TIP3 OH2  OT    -0.834000       15.9994           0
+   10093 WT1  5975 TIP3 H1   HT     0.417000        1.0080           0
+   10094 WT1  5975 TIP3 H2   HT     0.417000        1.0080           0
+   10095 WT1  5976 TIP3 OH2  OT    -0.834000       15.9994           0
+   10096 WT1  5976 TIP3 H1   HT     0.417000        1.0080           0
+   10097 WT1  5976 TIP3 H2   HT     0.417000        1.0080           0
+   10098 WT1  5977 TIP3 OH2  OT    -0.834000       15.9994           0
+   10099 WT1  5977 TIP3 H1   HT     0.417000        1.0080           0
+   10100 WT1  5977 TIP3 H2   HT     0.417000        1.0080           0
+   10101 WT1  5984 TIP3 OH2  OT    -0.834000       15.9994           0
+   10102 WT1  5984 TIP3 H1   HT     0.417000        1.0080           0
+   10103 WT1  5984 TIP3 H2   HT     0.417000        1.0080           0
+   10104 WT1  5986 TIP3 OH2  OT    -0.834000       15.9994           0
+   10105 WT1  5986 TIP3 H1   HT     0.417000        1.0080           0
+   10106 WT1  5986 TIP3 H2   HT     0.417000        1.0080           0
+   10107 WT1  5987 TIP3 OH2  OT    -0.834000       15.9994           0
+   10108 WT1  5987 TIP3 H1   HT     0.417000        1.0080           0
+   10109 WT1  5987 TIP3 H2   HT     0.417000        1.0080           0
+   10110 WT1  5988 TIP3 OH2  OT    -0.834000       15.9994           0
+   10111 WT1  5988 TIP3 H1   HT     0.417000        1.0080           0
+   10112 WT1  5988 TIP3 H2   HT     0.417000        1.0080           0
+   10113 WT1  5989 TIP3 OH2  OT    -0.834000       15.9994           0
+   10114 WT1  5989 TIP3 H1   HT     0.417000        1.0080           0
+   10115 WT1  5989 TIP3 H2   HT     0.417000        1.0080           0
+   10116 WT1  5990 TIP3 OH2  OT    -0.834000       15.9994           0
+   10117 WT1  5990 TIP3 H1   HT     0.417000        1.0080           0
+   10118 WT1  5990 TIP3 H2   HT     0.417000        1.0080           0
+   10119 WT1  5991 TIP3 OH2  OT    -0.834000       15.9994           0
+   10120 WT1  5991 TIP3 H1   HT     0.417000        1.0080           0
+   10121 WT1  5991 TIP3 H2   HT     0.417000        1.0080           0
+   10122 WT1  5992 TIP3 OH2  OT    -0.834000       15.9994           0
+   10123 WT1  5992 TIP3 H1   HT     0.417000        1.0080           0
+   10124 WT1  5992 TIP3 H2   HT     0.417000        1.0080           0
+   10125 WT1  5993 TIP3 OH2  OT    -0.834000       15.9994           0
+   10126 WT1  5993 TIP3 H1   HT     0.417000        1.0080           0
+   10127 WT1  5993 TIP3 H2   HT     0.417000        1.0080           0
+   10128 WT1  5996 TIP3 OH2  OT    -0.834000       15.9994           0
+   10129 WT1  5996 TIP3 H1   HT     0.417000        1.0080           0
+   10130 WT1  5996 TIP3 H2   HT     0.417000        1.0080           0
+   10131 WT1  6000 TIP3 OH2  OT    -0.834000       15.9994           0
+   10132 WT1  6000 TIP3 H1   HT     0.417000        1.0080           0
+   10133 WT1  6000 TIP3 H2   HT     0.417000        1.0080           0
+   10134 WT1  6008 TIP3 OH2  OT    -0.834000       15.9994           0
+   10135 WT1  6008 TIP3 H1   HT     0.417000        1.0080           0
+   10136 WT1  6008 TIP3 H2   HT     0.417000        1.0080           0
+   10137 WT1  6011 TIP3 OH2  OT    -0.834000       15.9994           0
+   10138 WT1  6011 TIP3 H1   HT     0.417000        1.0080           0
+   10139 WT1  6011 TIP3 H2   HT     0.417000        1.0080           0
+   10140 WT1  6012 TIP3 OH2  OT    -0.834000       15.9994           0
+   10141 WT1  6012 TIP3 H1   HT     0.417000        1.0080           0
+   10142 WT1  6012 TIP3 H2   HT     0.417000        1.0080           0
+   10143 WT1  6014 TIP3 OH2  OT    -0.834000       15.9994           0
+   10144 WT1  6014 TIP3 H1   HT     0.417000        1.0080           0
+   10145 WT1  6014 TIP3 H2   HT     0.417000        1.0080           0
+   10146 WT1  6015 TIP3 OH2  OT    -0.834000       15.9994           0
+   10147 WT1  6015 TIP3 H1   HT     0.417000        1.0080           0
+   10148 WT1  6015 TIP3 H2   HT     0.417000        1.0080           0
+   10149 WT1  6016 TIP3 OH2  OT    -0.834000       15.9994           0
+   10150 WT1  6016 TIP3 H1   HT     0.417000        1.0080           0
+   10151 WT1  6016 TIP3 H2   HT     0.417000        1.0080           0
+   10152 WT1  6019 TIP3 OH2  OT    -0.834000       15.9994           0
+   10153 WT1  6019 TIP3 H1   HT     0.417000        1.0080           0
+   10154 WT1  6019 TIP3 H2   HT     0.417000        1.0080           0
+   10155 WT1  6021 TIP3 OH2  OT    -0.834000       15.9994           0
+   10156 WT1  6021 TIP3 H1   HT     0.417000        1.0080           0
+   10157 WT1  6021 TIP3 H2   HT     0.417000        1.0080           0
+   10158 WT1  6022 TIP3 OH2  OT    -0.834000       15.9994           0
+   10159 WT1  6022 TIP3 H1   HT     0.417000        1.0080           0
+   10160 WT1  6022 TIP3 H2   HT     0.417000        1.0080           0
+   10161 WT1  6030 TIP3 OH2  OT    -0.834000       15.9994           0
+   10162 WT1  6030 TIP3 H1   HT     0.417000        1.0080           0
+   10163 WT1  6030 TIP3 H2   HT     0.417000        1.0080           0
+   10164 WT1  6033 TIP3 OH2  OT    -0.834000       15.9994           0
+   10165 WT1  6033 TIP3 H1   HT     0.417000        1.0080           0
+   10166 WT1  6033 TIP3 H2   HT     0.417000        1.0080           0
+   10167 WT1  6034 TIP3 OH2  OT    -0.834000       15.9994           0
+   10168 WT1  6034 TIP3 H1   HT     0.417000        1.0080           0
+   10169 WT1  6034 TIP3 H2   HT     0.417000        1.0080           0
+   10170 WT1  6036 TIP3 OH2  OT    -0.834000       15.9994           0
+   10171 WT1  6036 TIP3 H1   HT     0.417000        1.0080           0
+   10172 WT1  6036 TIP3 H2   HT     0.417000        1.0080           0
+   10173 WT1  6038 TIP3 OH2  OT    -0.834000       15.9994           0
+   10174 WT1  6038 TIP3 H1   HT     0.417000        1.0080           0
+   10175 WT1  6038 TIP3 H2   HT     0.417000        1.0080           0
+   10176 WT1  6039 TIP3 OH2  OT    -0.834000       15.9994           0
+   10177 WT1  6039 TIP3 H1   HT     0.417000        1.0080           0
+   10178 WT1  6039 TIP3 H2   HT     0.417000        1.0080           0
+   10179 WT1  6041 TIP3 OH2  OT    -0.834000       15.9994           0
+   10180 WT1  6041 TIP3 H1   HT     0.417000        1.0080           0
+   10181 WT1  6041 TIP3 H2   HT     0.417000        1.0080           0
+   10182 WT1  6046 TIP3 OH2  OT    -0.834000       15.9994           0
+   10183 WT1  6046 TIP3 H1   HT     0.417000        1.0080           0
+   10184 WT1  6046 TIP3 H2   HT     0.417000        1.0080           0
+   10185 WT1  6048 TIP3 OH2  OT    -0.834000       15.9994           0
+   10186 WT1  6048 TIP3 H1   HT     0.417000        1.0080           0
+   10187 WT1  6048 TIP3 H2   HT     0.417000        1.0080           0
+   10188 WT1  6050 TIP3 OH2  OT    -0.834000       15.9994           0
+   10189 WT1  6050 TIP3 H1   HT     0.417000        1.0080           0
+   10190 WT1  6050 TIP3 H2   HT     0.417000        1.0080           0
+   10191 WT1  6051 TIP3 OH2  OT    -0.834000       15.9994           0
+   10192 WT1  6051 TIP3 H1   HT     0.417000        1.0080           0
+   10193 WT1  6051 TIP3 H2   HT     0.417000        1.0080           0
+   10194 WT1  6052 TIP3 OH2  OT    -0.834000       15.9994           0
+   10195 WT1  6052 TIP3 H1   HT     0.417000        1.0080           0
+   10196 WT1  6052 TIP3 H2   HT     0.417000        1.0080           0
+   10197 WT1  6056 TIP3 OH2  OT    -0.834000       15.9994           0
+   10198 WT1  6056 TIP3 H1   HT     0.417000        1.0080           0
+   10199 WT1  6056 TIP3 H2   HT     0.417000        1.0080           0
+   10200 WT1  6057 TIP3 OH2  OT    -0.834000       15.9994           0
+   10201 WT1  6057 TIP3 H1   HT     0.417000        1.0080           0
+   10202 WT1  6057 TIP3 H2   HT     0.417000        1.0080           0
+   10203 WT1  6060 TIP3 OH2  OT    -0.834000       15.9994           0
+   10204 WT1  6060 TIP3 H1   HT     0.417000        1.0080           0
+   10205 WT1  6060 TIP3 H2   HT     0.417000        1.0080           0
+   10206 WT1  6061 TIP3 OH2  OT    -0.834000       15.9994           0
+   10207 WT1  6061 TIP3 H1   HT     0.417000        1.0080           0
+   10208 WT1  6061 TIP3 H2   HT     0.417000        1.0080           0
+   10209 WT1  6071 TIP3 OH2  OT    -0.834000       15.9994           0
+   10210 WT1  6071 TIP3 H1   HT     0.417000        1.0080           0
+   10211 WT1  6071 TIP3 H2   HT     0.417000        1.0080           0
+   10212 WT1  6073 TIP3 OH2  OT    -0.834000       15.9994           0
+   10213 WT1  6073 TIP3 H1   HT     0.417000        1.0080           0
+   10214 WT1  6073 TIP3 H2   HT     0.417000        1.0080           0
+   10215 WT1  6074 TIP3 OH2  OT    -0.834000       15.9994           0
+   10216 WT1  6074 TIP3 H1   HT     0.417000        1.0080           0
+   10217 WT1  6074 TIP3 H2   HT     0.417000        1.0080           0
+   10218 WT1  6076 TIP3 OH2  OT    -0.834000       15.9994           0
+   10219 WT1  6076 TIP3 H1   HT     0.417000        1.0080           0
+   10220 WT1  6076 TIP3 H2   HT     0.417000        1.0080           0
+   10221 WT1  6077 TIP3 OH2  OT    -0.834000       15.9994           0
+   10222 WT1  6077 TIP3 H1   HT     0.417000        1.0080           0
+   10223 WT1  6077 TIP3 H2   HT     0.417000        1.0080           0
+   10224 WT1  6078 TIP3 OH2  OT    -0.834000       15.9994           0
+   10225 WT1  6078 TIP3 H1   HT     0.417000        1.0080           0
+   10226 WT1  6078 TIP3 H2   HT     0.417000        1.0080           0
+   10227 WT1  6079 TIP3 OH2  OT    -0.834000       15.9994           0
+   10228 WT1  6079 TIP3 H1   HT     0.417000        1.0080           0
+   10229 WT1  6079 TIP3 H2   HT     0.417000        1.0080           0
+   10230 WT1  6080 TIP3 OH2  OT    -0.834000       15.9994           0
+   10231 WT1  6080 TIP3 H1   HT     0.417000        1.0080           0
+   10232 WT1  6080 TIP3 H2   HT     0.417000        1.0080           0
+   10233 WT1  6082 TIP3 OH2  OT    -0.834000       15.9994           0
+   10234 WT1  6082 TIP3 H1   HT     0.417000        1.0080           0
+   10235 WT1  6082 TIP3 H2   HT     0.417000        1.0080           0
+   10236 WT1  6084 TIP3 OH2  OT    -0.834000       15.9994           0
+   10237 WT1  6084 TIP3 H1   HT     0.417000        1.0080           0
+   10238 WT1  6084 TIP3 H2   HT     0.417000        1.0080           0
+   10239 WT1  6086 TIP3 OH2  OT    -0.834000       15.9994           0
+   10240 WT1  6086 TIP3 H1   HT     0.417000        1.0080           0
+   10241 WT1  6086 TIP3 H2   HT     0.417000        1.0080           0
+   10242 WT1  6090 TIP3 OH2  OT    -0.834000       15.9994           0
+   10243 WT1  6090 TIP3 H1   HT     0.417000        1.0080           0
+   10244 WT1  6090 TIP3 H2   HT     0.417000        1.0080           0
+   10245 WT1  6091 TIP3 OH2  OT    -0.834000       15.9994           0
+   10246 WT1  6091 TIP3 H1   HT     0.417000        1.0080           0
+   10247 WT1  6091 TIP3 H2   HT     0.417000        1.0080           0
+   10248 WT1  6092 TIP3 OH2  OT    -0.834000       15.9994           0
+   10249 WT1  6092 TIP3 H1   HT     0.417000        1.0080           0
+   10250 WT1  6092 TIP3 H2   HT     0.417000        1.0080           0
+   10251 WT1  6099 TIP3 OH2  OT    -0.834000       15.9994           0
+   10252 WT1  6099 TIP3 H1   HT     0.417000        1.0080           0
+   10253 WT1  6099 TIP3 H2   HT     0.417000        1.0080           0
+   10254 WT1  6100 TIP3 OH2  OT    -0.834000       15.9994           0
+   10255 WT1  6100 TIP3 H1   HT     0.417000        1.0080           0
+   10256 WT1  6100 TIP3 H2   HT     0.417000        1.0080           0
+   10257 WT1  6102 TIP3 OH2  OT    -0.834000       15.9994           0
+   10258 WT1  6102 TIP3 H1   HT     0.417000        1.0080           0
+   10259 WT1  6102 TIP3 H2   HT     0.417000        1.0080           0
+   10260 WT1  6104 TIP3 OH2  OT    -0.834000       15.9994           0
+   10261 WT1  6104 TIP3 H1   HT     0.417000        1.0080           0
+   10262 WT1  6104 TIP3 H2   HT     0.417000        1.0080           0
+   10263 WT1  6110 TIP3 OH2  OT    -0.834000       15.9994           0
+   10264 WT1  6110 TIP3 H1   HT     0.417000        1.0080           0
+   10265 WT1  6110 TIP3 H2   HT     0.417000        1.0080           0
+   10266 WT1  6112 TIP3 OH2  OT    -0.834000       15.9994           0
+   10267 WT1  6112 TIP3 H1   HT     0.417000        1.0080           0
+   10268 WT1  6112 TIP3 H2   HT     0.417000        1.0080           0
+   10269 WT1  6113 TIP3 OH2  OT    -0.834000       15.9994           0
+   10270 WT1  6113 TIP3 H1   HT     0.417000        1.0080           0
+   10271 WT1  6113 TIP3 H2   HT     0.417000        1.0080           0
+   10272 WT1  6115 TIP3 OH2  OT    -0.834000       15.9994           0
+   10273 WT1  6115 TIP3 H1   HT     0.417000        1.0080           0
+   10274 WT1  6115 TIP3 H2   HT     0.417000        1.0080           0
+   10275 WT1  6117 TIP3 OH2  OT    -0.834000       15.9994           0
+   10276 WT1  6117 TIP3 H1   HT     0.417000        1.0080           0
+   10277 WT1  6117 TIP3 H2   HT     0.417000        1.0080           0
+   10278 WT1  6118 TIP3 OH2  OT    -0.834000       15.9994           0
+   10279 WT1  6118 TIP3 H1   HT     0.417000        1.0080           0
+   10280 WT1  6118 TIP3 H2   HT     0.417000        1.0080           0
+   10281 WT1  6119 TIP3 OH2  OT    -0.834000       15.9994           0
+   10282 WT1  6119 TIP3 H1   HT     0.417000        1.0080           0
+   10283 WT1  6119 TIP3 H2   HT     0.417000        1.0080           0
+   10284 WT1  6121 TIP3 OH2  OT    -0.834000       15.9994           0
+   10285 WT1  6121 TIP3 H1   HT     0.417000        1.0080           0
+   10286 WT1  6121 TIP3 H2   HT     0.417000        1.0080           0
+   10287 WT1  6128 TIP3 OH2  OT    -0.834000       15.9994           0
+   10288 WT1  6128 TIP3 H1   HT     0.417000        1.0080           0
+   10289 WT1  6128 TIP3 H2   HT     0.417000        1.0080           0
+   10290 WT1  6132 TIP3 OH2  OT    -0.834000       15.9994           0
+   10291 WT1  6132 TIP3 H1   HT     0.417000        1.0080           0
+   10292 WT1  6132 TIP3 H2   HT     0.417000        1.0080           0
+   10293 WT1  6133 TIP3 OH2  OT    -0.834000       15.9994           0
+   10294 WT1  6133 TIP3 H1   HT     0.417000        1.0080           0
+   10295 WT1  6133 TIP3 H2   HT     0.417000        1.0080           0
+   10296 WT1  6135 TIP3 OH2  OT    -0.834000       15.9994           0
+   10297 WT1  6135 TIP3 H1   HT     0.417000        1.0080           0
+   10298 WT1  6135 TIP3 H2   HT     0.417000        1.0080           0
+   10299 WT1  6136 TIP3 OH2  OT    -0.834000       15.9994           0
+   10300 WT1  6136 TIP3 H1   HT     0.417000        1.0080           0
+   10301 WT1  6136 TIP3 H2   HT     0.417000        1.0080           0
+   10302 WT1  6137 TIP3 OH2  OT    -0.834000       15.9994           0
+   10303 WT1  6137 TIP3 H1   HT     0.417000        1.0080           0
+   10304 WT1  6137 TIP3 H2   HT     0.417000        1.0080           0
+   10305 WT1  6138 TIP3 OH2  OT    -0.834000       15.9994           0
+   10306 WT1  6138 TIP3 H1   HT     0.417000        1.0080           0
+   10307 WT1  6138 TIP3 H2   HT     0.417000        1.0080           0
+   10308 WT1  6139 TIP3 OH2  OT    -0.834000       15.9994           0
+   10309 WT1  6139 TIP3 H1   HT     0.417000        1.0080           0
+   10310 WT1  6139 TIP3 H2   HT     0.417000        1.0080           0
+   10311 WT1  6141 TIP3 OH2  OT    -0.834000       15.9994           0
+   10312 WT1  6141 TIP3 H1   HT     0.417000        1.0080           0
+   10313 WT1  6141 TIP3 H2   HT     0.417000        1.0080           0
+   10314 WT1  6142 TIP3 OH2  OT    -0.834000       15.9994           0
+   10315 WT1  6142 TIP3 H1   HT     0.417000        1.0080           0
+   10316 WT1  6142 TIP3 H2   HT     0.417000        1.0080           0
+   10317 WT1  6143 TIP3 OH2  OT    -0.834000       15.9994           0
+   10318 WT1  6143 TIP3 H1   HT     0.417000        1.0080           0
+   10319 WT1  6143 TIP3 H2   HT     0.417000        1.0080           0
+   10320 WT1  6157 TIP3 OH2  OT    -0.834000       15.9994           0
+   10321 WT1  6157 TIP3 H1   HT     0.417000        1.0080           0
+   10322 WT1  6157 TIP3 H2   HT     0.417000        1.0080           0
+   10323 WT1  6158 TIP3 OH2  OT    -0.834000       15.9994           0
+   10324 WT1  6158 TIP3 H1   HT     0.417000        1.0080           0
+   10325 WT1  6158 TIP3 H2   HT     0.417000        1.0080           0
+   10326 WT1  6160 TIP3 OH2  OT    -0.834000       15.9994           0
+   10327 WT1  6160 TIP3 H1   HT     0.417000        1.0080           0
+   10328 WT1  6160 TIP3 H2   HT     0.417000        1.0080           0
+   10329 WT1  6162 TIP3 OH2  OT    -0.834000       15.9994           0
+   10330 WT1  6162 TIP3 H1   HT     0.417000        1.0080           0
+   10331 WT1  6162 TIP3 H2   HT     0.417000        1.0080           0
+   10332 WT1  6165 TIP3 OH2  OT    -0.834000       15.9994           0
+   10333 WT1  6165 TIP3 H1   HT     0.417000        1.0080           0
+   10334 WT1  6165 TIP3 H2   HT     0.417000        1.0080           0
+   10335 WT1  6168 TIP3 OH2  OT    -0.834000       15.9994           0
+   10336 WT1  6168 TIP3 H1   HT     0.417000        1.0080           0
+   10337 WT1  6168 TIP3 H2   HT     0.417000        1.0080           0
+   10338 WT1  6169 TIP3 OH2  OT    -0.834000       15.9994           0
+   10339 WT1  6169 TIP3 H1   HT     0.417000        1.0080           0
+   10340 WT1  6169 TIP3 H2   HT     0.417000        1.0080           0
+   10341 WT1  6177 TIP3 OH2  OT    -0.834000       15.9994           0
+   10342 WT1  6177 TIP3 H1   HT     0.417000        1.0080           0
+   10343 WT1  6177 TIP3 H2   HT     0.417000        1.0080           0
+   10344 WT1  6178 TIP3 OH2  OT    -0.834000       15.9994           0
+   10345 WT1  6178 TIP3 H1   HT     0.417000        1.0080           0
+   10346 WT1  6178 TIP3 H2   HT     0.417000        1.0080           0
+   10347 WT1  6180 TIP3 OH2  OT    -0.834000       15.9994           0
+   10348 WT1  6180 TIP3 H1   HT     0.417000        1.0080           0
+   10349 WT1  6180 TIP3 H2   HT     0.417000        1.0080           0
+   10350 WT1  6183 TIP3 OH2  OT    -0.834000       15.9994           0
+   10351 WT1  6183 TIP3 H1   HT     0.417000        1.0080           0
+   10352 WT1  6183 TIP3 H2   HT     0.417000        1.0080           0
+   10353 WT1  6184 TIP3 OH2  OT    -0.834000       15.9994           0
+   10354 WT1  6184 TIP3 H1   HT     0.417000        1.0080           0
+   10355 WT1  6184 TIP3 H2   HT     0.417000        1.0080           0
+   10356 WT1  6185 TIP3 OH2  OT    -0.834000       15.9994           0
+   10357 WT1  6185 TIP3 H1   HT     0.417000        1.0080           0
+   10358 WT1  6185 TIP3 H2   HT     0.417000        1.0080           0
+   10359 WT1  6187 TIP3 OH2  OT    -0.834000       15.9994           0
+   10360 WT1  6187 TIP3 H1   HT     0.417000        1.0080           0
+   10361 WT1  6187 TIP3 H2   HT     0.417000        1.0080           0
+   10362 WT1  6188 TIP3 OH2  OT    -0.834000       15.9994           0
+   10363 WT1  6188 TIP3 H1   HT     0.417000        1.0080           0
+   10364 WT1  6188 TIP3 H2   HT     0.417000        1.0080           0
+   10365 WT1  6190 TIP3 OH2  OT    -0.834000       15.9994           0
+   10366 WT1  6190 TIP3 H1   HT     0.417000        1.0080           0
+   10367 WT1  6190 TIP3 H2   HT     0.417000        1.0080           0
+   10368 WT1  6193 TIP3 OH2  OT    -0.834000       15.9994           0
+   10369 WT1  6193 TIP3 H1   HT     0.417000        1.0080           0
+   10370 WT1  6193 TIP3 H2   HT     0.417000        1.0080           0
+   10371 WT1  6195 TIP3 OH2  OT    -0.834000       15.9994           0
+   10372 WT1  6195 TIP3 H1   HT     0.417000        1.0080           0
+   10373 WT1  6195 TIP3 H2   HT     0.417000        1.0080           0
+   10374 WT1  6198 TIP3 OH2  OT    -0.834000       15.9994           0
+   10375 WT1  6198 TIP3 H1   HT     0.417000        1.0080           0
+   10376 WT1  6198 TIP3 H2   HT     0.417000        1.0080           0
+   10377 WT1  6200 TIP3 OH2  OT    -0.834000       15.9994           0
+   10378 WT1  6200 TIP3 H1   HT     0.417000        1.0080           0
+   10379 WT1  6200 TIP3 H2   HT     0.417000        1.0080           0
+   10380 WT1  6208 TIP3 OH2  OT    -0.834000       15.9994           0
+   10381 WT1  6208 TIP3 H1   HT     0.417000        1.0080           0
+   10382 WT1  6208 TIP3 H2   HT     0.417000        1.0080           0
+   10383 WT1  6209 TIP3 OH2  OT    -0.834000       15.9994           0
+   10384 WT1  6209 TIP3 H1   HT     0.417000        1.0080           0
+   10385 WT1  6209 TIP3 H2   HT     0.417000        1.0080           0
+   10386 WT1  6218 TIP3 OH2  OT    -0.834000       15.9994           0
+   10387 WT1  6218 TIP3 H1   HT     0.417000        1.0080           0
+   10388 WT1  6218 TIP3 H2   HT     0.417000        1.0080           0
+   10389 WT1  6219 TIP3 OH2  OT    -0.834000       15.9994           0
+   10390 WT1  6219 TIP3 H1   HT     0.417000        1.0080           0
+   10391 WT1  6219 TIP3 H2   HT     0.417000        1.0080           0
+   10392 WT1  6220 TIP3 OH2  OT    -0.834000       15.9994           0
+   10393 WT1  6220 TIP3 H1   HT     0.417000        1.0080           0
+   10394 WT1  6220 TIP3 H2   HT     0.417000        1.0080           0
+   10395 WT1  6222 TIP3 OH2  OT    -0.834000       15.9994           0
+   10396 WT1  6222 TIP3 H1   HT     0.417000        1.0080           0
+   10397 WT1  6222 TIP3 H2   HT     0.417000        1.0080           0
+   10398 WT1  6224 TIP3 OH2  OT    -0.834000       15.9994           0
+   10399 WT1  6224 TIP3 H1   HT     0.417000        1.0080           0
+   10400 WT1  6224 TIP3 H2   HT     0.417000        1.0080           0
+   10401 WT1  6226 TIP3 OH2  OT    -0.834000       15.9994           0
+   10402 WT1  6226 TIP3 H1   HT     0.417000        1.0080           0
+   10403 WT1  6226 TIP3 H2   HT     0.417000        1.0080           0
+   10404 WT1  6227 TIP3 OH2  OT    -0.834000       15.9994           0
+   10405 WT1  6227 TIP3 H1   HT     0.417000        1.0080           0
+   10406 WT1  6227 TIP3 H2   HT     0.417000        1.0080           0
+   10407 WT1  6228 TIP3 OH2  OT    -0.834000       15.9994           0
+   10408 WT1  6228 TIP3 H1   HT     0.417000        1.0080           0
+   10409 WT1  6228 TIP3 H2   HT     0.417000        1.0080           0
+   10410 WT1  6229 TIP3 OH2  OT    -0.834000       15.9994           0
+   10411 WT1  6229 TIP3 H1   HT     0.417000        1.0080           0
+   10412 WT1  6229 TIP3 H2   HT     0.417000        1.0080           0
+   10413 WT1  6230 TIP3 OH2  OT    -0.834000       15.9994           0
+   10414 WT1  6230 TIP3 H1   HT     0.417000        1.0080           0
+   10415 WT1  6230 TIP3 H2   HT     0.417000        1.0080           0
+   10416 WT1  6231 TIP3 OH2  OT    -0.834000       15.9994           0
+   10417 WT1  6231 TIP3 H1   HT     0.417000        1.0080           0
+   10418 WT1  6231 TIP3 H2   HT     0.417000        1.0080           0
+   10419 WT1  6239 TIP3 OH2  OT    -0.834000       15.9994           0
+   10420 WT1  6239 TIP3 H1   HT     0.417000        1.0080           0
+   10421 WT1  6239 TIP3 H2   HT     0.417000        1.0080           0
+   10422 WT1  6240 TIP3 OH2  OT    -0.834000       15.9994           0
+   10423 WT1  6240 TIP3 H1   HT     0.417000        1.0080           0
+   10424 WT1  6240 TIP3 H2   HT     0.417000        1.0080           0
+   10425 WT1  6241 TIP3 OH2  OT    -0.834000       15.9994           0
+   10426 WT1  6241 TIP3 H1   HT     0.417000        1.0080           0
+   10427 WT1  6241 TIP3 H2   HT     0.417000        1.0080           0
+   10428 WT1  6242 TIP3 OH2  OT    -0.834000       15.9994           0
+   10429 WT1  6242 TIP3 H1   HT     0.417000        1.0080           0
+   10430 WT1  6242 TIP3 H2   HT     0.417000        1.0080           0
+   10431 WT1  6243 TIP3 OH2  OT    -0.834000       15.9994           0
+   10432 WT1  6243 TIP3 H1   HT     0.417000        1.0080           0
+   10433 WT1  6243 TIP3 H2   HT     0.417000        1.0080           0
+   10434 WT1  6246 TIP3 OH2  OT    -0.834000       15.9994           0
+   10435 WT1  6246 TIP3 H1   HT     0.417000        1.0080           0
+   10436 WT1  6246 TIP3 H2   HT     0.417000        1.0080           0
+   10437 WT1  6247 TIP3 OH2  OT    -0.834000       15.9994           0
+   10438 WT1  6247 TIP3 H1   HT     0.417000        1.0080           0
+   10439 WT1  6247 TIP3 H2   HT     0.417000        1.0080           0
+   10440 WT1  6252 TIP3 OH2  OT    -0.834000       15.9994           0
+   10441 WT1  6252 TIP3 H1   HT     0.417000        1.0080           0
+   10442 WT1  6252 TIP3 H2   HT     0.417000        1.0080           0
+   10443 WT1  6256 TIP3 OH2  OT    -0.834000       15.9994           0
+   10444 WT1  6256 TIP3 H1   HT     0.417000        1.0080           0
+   10445 WT1  6256 TIP3 H2   HT     0.417000        1.0080           0
+   10446 WT1  6258 TIP3 OH2  OT    -0.834000       15.9994           0
+   10447 WT1  6258 TIP3 H1   HT     0.417000        1.0080           0
+   10448 WT1  6258 TIP3 H2   HT     0.417000        1.0080           0
+   10449 WT1  6262 TIP3 OH2  OT    -0.834000       15.9994           0
+   10450 WT1  6262 TIP3 H1   HT     0.417000        1.0080           0
+   10451 WT1  6262 TIP3 H2   HT     0.417000        1.0080           0
+   10452 WT1  6263 TIP3 OH2  OT    -0.834000       15.9994           0
+   10453 WT1  6263 TIP3 H1   HT     0.417000        1.0080           0
+   10454 WT1  6263 TIP3 H2   HT     0.417000        1.0080           0
+   10455 WT1  6266 TIP3 OH2  OT    -0.834000       15.9994           0
+   10456 WT1  6266 TIP3 H1   HT     0.417000        1.0080           0
+   10457 WT1  6266 TIP3 H2   HT     0.417000        1.0080           0
+   10458 WT1  6267 TIP3 OH2  OT    -0.834000       15.9994           0
+   10459 WT1  6267 TIP3 H1   HT     0.417000        1.0080           0
+   10460 WT1  6267 TIP3 H2   HT     0.417000        1.0080           0
+   10461 WT1  6269 TIP3 OH2  OT    -0.834000       15.9994           0
+   10462 WT1  6269 TIP3 H1   HT     0.417000        1.0080           0
+   10463 WT1  6269 TIP3 H2   HT     0.417000        1.0080           0
+   10464 WT1  6270 TIP3 OH2  OT    -0.834000       15.9994           0
+   10465 WT1  6270 TIP3 H1   HT     0.417000        1.0080           0
+   10466 WT1  6270 TIP3 H2   HT     0.417000        1.0080           0
+   10467 WT1  6285 TIP3 OH2  OT    -0.834000       15.9994           0
+   10468 WT1  6285 TIP3 H1   HT     0.417000        1.0080           0
+   10469 WT1  6285 TIP3 H2   HT     0.417000        1.0080           0
+   10470 WT1  6289 TIP3 OH2  OT    -0.834000       15.9994           0
+   10471 WT1  6289 TIP3 H1   HT     0.417000        1.0080           0
+   10472 WT1  6289 TIP3 H2   HT     0.417000        1.0080           0
+   10473 WT1  6290 TIP3 OH2  OT    -0.834000       15.9994           0
+   10474 WT1  6290 TIP3 H1   HT     0.417000        1.0080           0
+   10475 WT1  6290 TIP3 H2   HT     0.417000        1.0080           0
+   10476 WT1  6291 TIP3 OH2  OT    -0.834000       15.9994           0
+   10477 WT1  6291 TIP3 H1   HT     0.417000        1.0080           0
+   10478 WT1  6291 TIP3 H2   HT     0.417000        1.0080           0
+   10479 WT1  6297 TIP3 OH2  OT    -0.834000       15.9994           0
+   10480 WT1  6297 TIP3 H1   HT     0.417000        1.0080           0
+   10481 WT1  6297 TIP3 H2   HT     0.417000        1.0080           0
+   10482 WT1  6298 TIP3 OH2  OT    -0.834000       15.9994           0
+   10483 WT1  6298 TIP3 H1   HT     0.417000        1.0080           0
+   10484 WT1  6298 TIP3 H2   HT     0.417000        1.0080           0
+   10485 WT1  6300 TIP3 OH2  OT    -0.834000       15.9994           0
+   10486 WT1  6300 TIP3 H1   HT     0.417000        1.0080           0
+   10487 WT1  6300 TIP3 H2   HT     0.417000        1.0080           0
+   10488 WT1  6302 TIP3 OH2  OT    -0.834000       15.9994           0
+   10489 WT1  6302 TIP3 H1   HT     0.417000        1.0080           0
+   10490 WT1  6302 TIP3 H2   HT     0.417000        1.0080           0
+   10491 WT1  6309 TIP3 OH2  OT    -0.834000       15.9994           0
+   10492 WT1  6309 TIP3 H1   HT     0.417000        1.0080           0
+   10493 WT1  6309 TIP3 H2   HT     0.417000        1.0080           0
+   10494 WT1  6310 TIP3 OH2  OT    -0.834000       15.9994           0
+   10495 WT1  6310 TIP3 H1   HT     0.417000        1.0080           0
+   10496 WT1  6310 TIP3 H2   HT     0.417000        1.0080           0
+   10497 WT1  6311 TIP3 OH2  OT    -0.834000       15.9994           0
+   10498 WT1  6311 TIP3 H1   HT     0.417000        1.0080           0
+   10499 WT1  6311 TIP3 H2   HT     0.417000        1.0080           0
+   10500 WT1  6312 TIP3 OH2  OT    -0.834000       15.9994           0
+   10501 WT1  6312 TIP3 H1   HT     0.417000        1.0080           0
+   10502 WT1  6312 TIP3 H2   HT     0.417000        1.0080           0
+   10503 WT1  6313 TIP3 OH2  OT    -0.834000       15.9994           0
+   10504 WT1  6313 TIP3 H1   HT     0.417000        1.0080           0
+   10505 WT1  6313 TIP3 H2   HT     0.417000        1.0080           0
+   10506 WT1  6314 TIP3 OH2  OT    -0.834000       15.9994           0
+   10507 WT1  6314 TIP3 H1   HT     0.417000        1.0080           0
+   10508 WT1  6314 TIP3 H2   HT     0.417000        1.0080           0
+   10509 WT1  6315 TIP3 OH2  OT    -0.834000       15.9994           0
+   10510 WT1  6315 TIP3 H1   HT     0.417000        1.0080           0
+   10511 WT1  6315 TIP3 H2   HT     0.417000        1.0080           0
+   10512 WT1  6316 TIP3 OH2  OT    -0.834000       15.9994           0
+   10513 WT1  6316 TIP3 H1   HT     0.417000        1.0080           0
+   10514 WT1  6316 TIP3 H2   HT     0.417000        1.0080           0
+   10515 WT1  6319 TIP3 OH2  OT    -0.834000       15.9994           0
+   10516 WT1  6319 TIP3 H1   HT     0.417000        1.0080           0
+   10517 WT1  6319 TIP3 H2   HT     0.417000        1.0080           0
+   10518 WT1  6321 TIP3 OH2  OT    -0.834000       15.9994           0
+   10519 WT1  6321 TIP3 H1   HT     0.417000        1.0080           0
+   10520 WT1  6321 TIP3 H2   HT     0.417000        1.0080           0
+   10521 WT1  6323 TIP3 OH2  OT    -0.834000       15.9994           0
+   10522 WT1  6323 TIP3 H1   HT     0.417000        1.0080           0
+   10523 WT1  6323 TIP3 H2   HT     0.417000        1.0080           0
+   10524 WT1  6324 TIP3 OH2  OT    -0.834000       15.9994           0
+   10525 WT1  6324 TIP3 H1   HT     0.417000        1.0080           0
+   10526 WT1  6324 TIP3 H2   HT     0.417000        1.0080           0
+   10527 WT1  6325 TIP3 OH2  OT    -0.834000       15.9994           0
+   10528 WT1  6325 TIP3 H1   HT     0.417000        1.0080           0
+   10529 WT1  6325 TIP3 H2   HT     0.417000        1.0080           0
+   10530 WT1  6326 TIP3 OH2  OT    -0.834000       15.9994           0
+   10531 WT1  6326 TIP3 H1   HT     0.417000        1.0080           0
+   10532 WT1  6326 TIP3 H2   HT     0.417000        1.0080           0
+   10533 WT1  6327 TIP3 OH2  OT    -0.834000       15.9994           0
+   10534 WT1  6327 TIP3 H1   HT     0.417000        1.0080           0
+   10535 WT1  6327 TIP3 H2   HT     0.417000        1.0080           0
+   10536 WT1  6330 TIP3 OH2  OT    -0.834000       15.9994           0
+   10537 WT1  6330 TIP3 H1   HT     0.417000        1.0080           0
+   10538 WT1  6330 TIP3 H2   HT     0.417000        1.0080           0
+   10539 WT1  6331 TIP3 OH2  OT    -0.834000       15.9994           0
+   10540 WT1  6331 TIP3 H1   HT     0.417000        1.0080           0
+   10541 WT1  6331 TIP3 H2   HT     0.417000        1.0080           0
+   10542 WT1  6333 TIP3 OH2  OT    -0.834000       15.9994           0
+   10543 WT1  6333 TIP3 H1   HT     0.417000        1.0080           0
+   10544 WT1  6333 TIP3 H2   HT     0.417000        1.0080           0
+   10545 WT1  6334 TIP3 OH2  OT    -0.834000       15.9994           0
+   10546 WT1  6334 TIP3 H1   HT     0.417000        1.0080           0
+   10547 WT1  6334 TIP3 H2   HT     0.417000        1.0080           0
+   10548 WT1  6336 TIP3 OH2  OT    -0.834000       15.9994           0
+   10549 WT1  6336 TIP3 H1   HT     0.417000        1.0080           0
+   10550 WT1  6336 TIP3 H2   HT     0.417000        1.0080           0
+   10551 WT1  6341 TIP3 OH2  OT    -0.834000       15.9994           0
+   10552 WT1  6341 TIP3 H1   HT     0.417000        1.0080           0
+   10553 WT1  6341 TIP3 H2   HT     0.417000        1.0080           0
+   10554 WT1  6345 TIP3 OH2  OT    -0.834000       15.9994           0
+   10555 WT1  6345 TIP3 H1   HT     0.417000        1.0080           0
+   10556 WT1  6345 TIP3 H2   HT     0.417000        1.0080           0
+   10557 WT1  6347 TIP3 OH2  OT    -0.834000       15.9994           0
+   10558 WT1  6347 TIP3 H1   HT     0.417000        1.0080           0
+   10559 WT1  6347 TIP3 H2   HT     0.417000        1.0080           0
+   10560 WT1  6348 TIP3 OH2  OT    -0.834000       15.9994           0
+   10561 WT1  6348 TIP3 H1   HT     0.417000        1.0080           0
+   10562 WT1  6348 TIP3 H2   HT     0.417000        1.0080           0
+   10563 WT1  6351 TIP3 OH2  OT    -0.834000       15.9994           0
+   10564 WT1  6351 TIP3 H1   HT     0.417000        1.0080           0
+   10565 WT1  6351 TIP3 H2   HT     0.417000        1.0080           0
+   10566 WT1  6352 TIP3 OH2  OT    -0.834000       15.9994           0
+   10567 WT1  6352 TIP3 H1   HT     0.417000        1.0080           0
+   10568 WT1  6352 TIP3 H2   HT     0.417000        1.0080           0
+   10569 WT1  6355 TIP3 OH2  OT    -0.834000       15.9994           0
+   10570 WT1  6355 TIP3 H1   HT     0.417000        1.0080           0
+   10571 WT1  6355 TIP3 H2   HT     0.417000        1.0080           0
+   10572 WT1  6356 TIP3 OH2  OT    -0.834000       15.9994           0
+   10573 WT1  6356 TIP3 H1   HT     0.417000        1.0080           0
+   10574 WT1  6356 TIP3 H2   HT     0.417000        1.0080           0
+   10575 WT1  6357 TIP3 OH2  OT    -0.834000       15.9994           0
+   10576 WT1  6357 TIP3 H1   HT     0.417000        1.0080           0
+   10577 WT1  6357 TIP3 H2   HT     0.417000        1.0080           0
+   10578 WT1  6366 TIP3 OH2  OT    -0.834000       15.9994           0
+   10579 WT1  6366 TIP3 H1   HT     0.417000        1.0080           0
+   10580 WT1  6366 TIP3 H2   HT     0.417000        1.0080           0
+   10581 WT1  6370 TIP3 OH2  OT    -0.834000       15.9994           0
+   10582 WT1  6370 TIP3 H1   HT     0.417000        1.0080           0
+   10583 WT1  6370 TIP3 H2   HT     0.417000        1.0080           0
+   10584 WT1  6375 TIP3 OH2  OT    -0.834000       15.9994           0
+   10585 WT1  6375 TIP3 H1   HT     0.417000        1.0080           0
+   10586 WT1  6375 TIP3 H2   HT     0.417000        1.0080           0
+   10587 WT1  6376 TIP3 OH2  OT    -0.834000       15.9994           0
+   10588 WT1  6376 TIP3 H1   HT     0.417000        1.0080           0
+   10589 WT1  6376 TIP3 H2   HT     0.417000        1.0080           0
+   10590 WT1  6381 TIP3 OH2  OT    -0.834000       15.9994           0
+   10591 WT1  6381 TIP3 H1   HT     0.417000        1.0080           0
+   10592 WT1  6381 TIP3 H2   HT     0.417000        1.0080           0
+   10593 WT1  6390 TIP3 OH2  OT    -0.834000       15.9994           0
+   10594 WT1  6390 TIP3 H1   HT     0.417000        1.0080           0
+   10595 WT1  6390 TIP3 H2   HT     0.417000        1.0080           0
+   10596 WT1  6391 TIP3 OH2  OT    -0.834000       15.9994           0
+   10597 WT1  6391 TIP3 H1   HT     0.417000        1.0080           0
+   10598 WT1  6391 TIP3 H2   HT     0.417000        1.0080           0
+   10599 WT1  6395 TIP3 OH2  OT    -0.834000       15.9994           0
+   10600 WT1  6395 TIP3 H1   HT     0.417000        1.0080           0
+   10601 WT1  6395 TIP3 H2   HT     0.417000        1.0080           0
+   10602 WT1  6396 TIP3 OH2  OT    -0.834000       15.9994           0
+   10603 WT1  6396 TIP3 H1   HT     0.417000        1.0080           0
+   10604 WT1  6396 TIP3 H2   HT     0.417000        1.0080           0
+   10605 WT1  6398 TIP3 OH2  OT    -0.834000       15.9994           0
+   10606 WT1  6398 TIP3 H1   HT     0.417000        1.0080           0
+   10607 WT1  6398 TIP3 H2   HT     0.417000        1.0080           0
+   10608 WT1  6399 TIP3 OH2  OT    -0.834000       15.9994           0
+   10609 WT1  6399 TIP3 H1   HT     0.417000        1.0080           0
+   10610 WT1  6399 TIP3 H2   HT     0.417000        1.0080           0
+   10611 WT1  6404 TIP3 OH2  OT    -0.834000       15.9994           0
+   10612 WT1  6404 TIP3 H1   HT     0.417000        1.0080           0
+   10613 WT1  6404 TIP3 H2   HT     0.417000        1.0080           0
+   10614 WT1  6407 TIP3 OH2  OT    -0.834000       15.9994           0
+   10615 WT1  6407 TIP3 H1   HT     0.417000        1.0080           0
+   10616 WT1  6407 TIP3 H2   HT     0.417000        1.0080           0
+   10617 WT1  6408 TIP3 OH2  OT    -0.834000       15.9994           0
+   10618 WT1  6408 TIP3 H1   HT     0.417000        1.0080           0
+   10619 WT1  6408 TIP3 H2   HT     0.417000        1.0080           0
+   10620 WT1  6409 TIP3 OH2  OT    -0.834000       15.9994           0
+   10621 WT1  6409 TIP3 H1   HT     0.417000        1.0080           0
+   10622 WT1  6409 TIP3 H2   HT     0.417000        1.0080           0
+   10623 WT1  6414 TIP3 OH2  OT    -0.834000       15.9994           0
+   10624 WT1  6414 TIP3 H1   HT     0.417000        1.0080           0
+   10625 WT1  6414 TIP3 H2   HT     0.417000        1.0080           0
+   10626 WT1  6417 TIP3 OH2  OT    -0.834000       15.9994           0
+   10627 WT1  6417 TIP3 H1   HT     0.417000        1.0080           0
+   10628 WT1  6417 TIP3 H2   HT     0.417000        1.0080           0
+   10629 WT1  6424 TIP3 OH2  OT    -0.834000       15.9994           0
+   10630 WT1  6424 TIP3 H1   HT     0.417000        1.0080           0
+   10631 WT1  6424 TIP3 H2   HT     0.417000        1.0080           0
+   10632 WT1  6425 TIP3 OH2  OT    -0.834000       15.9994           0
+   10633 WT1  6425 TIP3 H1   HT     0.417000        1.0080           0
+   10634 WT1  6425 TIP3 H2   HT     0.417000        1.0080           0
+   10635 WT1  6428 TIP3 OH2  OT    -0.834000       15.9994           0
+   10636 WT1  6428 TIP3 H1   HT     0.417000        1.0080           0
+   10637 WT1  6428 TIP3 H2   HT     0.417000        1.0080           0
+   10638 WT1  6429 TIP3 OH2  OT    -0.834000       15.9994           0
+   10639 WT1  6429 TIP3 H1   HT     0.417000        1.0080           0
+   10640 WT1  6429 TIP3 H2   HT     0.417000        1.0080           0
+   10641 WT1  6431 TIP3 OH2  OT    -0.834000       15.9994           0
+   10642 WT1  6431 TIP3 H1   HT     0.417000        1.0080           0
+   10643 WT1  6431 TIP3 H2   HT     0.417000        1.0080           0
+   10644 WT1  6433 TIP3 OH2  OT    -0.834000       15.9994           0
+   10645 WT1  6433 TIP3 H1   HT     0.417000        1.0080           0
+   10646 WT1  6433 TIP3 H2   HT     0.417000        1.0080           0
+   10647 WT1  6436 TIP3 OH2  OT    -0.834000       15.9994           0
+   10648 WT1  6436 TIP3 H1   HT     0.417000        1.0080           0
+   10649 WT1  6436 TIP3 H2   HT     0.417000        1.0080           0
+   10650 WT1  6439 TIP3 OH2  OT    -0.834000       15.9994           0
+   10651 WT1  6439 TIP3 H1   HT     0.417000        1.0080           0
+   10652 WT1  6439 TIP3 H2   HT     0.417000        1.0080           0
+   10653 WT1  6440 TIP3 OH2  OT    -0.834000       15.9994           0
+   10654 WT1  6440 TIP3 H1   HT     0.417000        1.0080           0
+   10655 WT1  6440 TIP3 H2   HT     0.417000        1.0080           0
+   10656 WT1  6444 TIP3 OH2  OT    -0.834000       15.9994           0
+   10657 WT1  6444 TIP3 H1   HT     0.417000        1.0080           0
+   10658 WT1  6444 TIP3 H2   HT     0.417000        1.0080           0
+   10659 WT1  6445 TIP3 OH2  OT    -0.834000       15.9994           0
+   10660 WT1  6445 TIP3 H1   HT     0.417000        1.0080           0
+   10661 WT1  6445 TIP3 H2   HT     0.417000        1.0080           0
+   10662 WT1  6448 TIP3 OH2  OT    -0.834000       15.9994           0
+   10663 WT1  6448 TIP3 H1   HT     0.417000        1.0080           0
+   10664 WT1  6448 TIP3 H2   HT     0.417000        1.0080           0
+   10665 WT1  6451 TIP3 OH2  OT    -0.834000       15.9994           0
+   10666 WT1  6451 TIP3 H1   HT     0.417000        1.0080           0
+   10667 WT1  6451 TIP3 H2   HT     0.417000        1.0080           0
+   10668 WT1  6452 TIP3 OH2  OT    -0.834000       15.9994           0
+   10669 WT1  6452 TIP3 H1   HT     0.417000        1.0080           0
+   10670 WT1  6452 TIP3 H2   HT     0.417000        1.0080           0
+   10671 WT1  6456 TIP3 OH2  OT    -0.834000       15.9994           0
+   10672 WT1  6456 TIP3 H1   HT     0.417000        1.0080           0
+   10673 WT1  6456 TIP3 H2   HT     0.417000        1.0080           0
+   10674 WT1  6458 TIP3 OH2  OT    -0.834000       15.9994           0
+   10675 WT1  6458 TIP3 H1   HT     0.417000        1.0080           0
+   10676 WT1  6458 TIP3 H2   HT     0.417000        1.0080           0
+   10677 WT1  6459 TIP3 OH2  OT    -0.834000       15.9994           0
+   10678 WT1  6459 TIP3 H1   HT     0.417000        1.0080           0
+   10679 WT1  6459 TIP3 H2   HT     0.417000        1.0080           0
+   10680 WT1  6460 TIP3 OH2  OT    -0.834000       15.9994           0
+   10681 WT1  6460 TIP3 H1   HT     0.417000        1.0080           0
+   10682 WT1  6460 TIP3 H2   HT     0.417000        1.0080           0
+   10683 WT1  6474 TIP3 OH2  OT    -0.834000       15.9994           0
+   10684 WT1  6474 TIP3 H1   HT     0.417000        1.0080           0
+   10685 WT1  6474 TIP3 H2   HT     0.417000        1.0080           0
+   10686 WT1  6476 TIP3 OH2  OT    -0.834000       15.9994           0
+   10687 WT1  6476 TIP3 H1   HT     0.417000        1.0080           0
+   10688 WT1  6476 TIP3 H2   HT     0.417000        1.0080           0
+   10689 WT1  6477 TIP3 OH2  OT    -0.834000       15.9994           0
+   10690 WT1  6477 TIP3 H1   HT     0.417000        1.0080           0
+   10691 WT1  6477 TIP3 H2   HT     0.417000        1.0080           0
+   10692 WT1  6479 TIP3 OH2  OT    -0.834000       15.9994           0
+   10693 WT1  6479 TIP3 H1   HT     0.417000        1.0080           0
+   10694 WT1  6479 TIP3 H2   HT     0.417000        1.0080           0
+   10695 WT1  6483 TIP3 OH2  OT    -0.834000       15.9994           0
+   10696 WT1  6483 TIP3 H1   HT     0.417000        1.0080           0
+   10697 WT1  6483 TIP3 H2   HT     0.417000        1.0080           0
+   10698 WT1  6491 TIP3 OH2  OT    -0.834000       15.9994           0
+   10699 WT1  6491 TIP3 H1   HT     0.417000        1.0080           0
+   10700 WT1  6491 TIP3 H2   HT     0.417000        1.0080           0
+   10701 WT1  6492 TIP3 OH2  OT    -0.834000       15.9994           0
+   10702 WT1  6492 TIP3 H1   HT     0.417000        1.0080           0
+   10703 WT1  6492 TIP3 H2   HT     0.417000        1.0080           0
+   10704 WT1  6493 TIP3 OH2  OT    -0.834000       15.9994           0
+   10705 WT1  6493 TIP3 H1   HT     0.417000        1.0080           0
+   10706 WT1  6493 TIP3 H2   HT     0.417000        1.0080           0
+   10707 WT1  6499 TIP3 OH2  OT    -0.834000       15.9994           0
+   10708 WT1  6499 TIP3 H1   HT     0.417000        1.0080           0
+   10709 WT1  6499 TIP3 H2   HT     0.417000        1.0080           0
+   10710 WT1  6502 TIP3 OH2  OT    -0.834000       15.9994           0
+   10711 WT1  6502 TIP3 H1   HT     0.417000        1.0080           0
+   10712 WT1  6502 TIP3 H2   HT     0.417000        1.0080           0
+   10713 WT1  6504 TIP3 OH2  OT    -0.834000       15.9994           0
+   10714 WT1  6504 TIP3 H1   HT     0.417000        1.0080           0
+   10715 WT1  6504 TIP3 H2   HT     0.417000        1.0080           0
+   10716 WT1  6505 TIP3 OH2  OT    -0.834000       15.9994           0
+   10717 WT1  6505 TIP3 H1   HT     0.417000        1.0080           0
+   10718 WT1  6505 TIP3 H2   HT     0.417000        1.0080           0
+   10719 WT1  6513 TIP3 OH2  OT    -0.834000       15.9994           0
+   10720 WT1  6513 TIP3 H1   HT     0.417000        1.0080           0
+   10721 WT1  6513 TIP3 H2   HT     0.417000        1.0080           0
+   10722 WT1  6516 TIP3 OH2  OT    -0.834000       15.9994           0
+   10723 WT1  6516 TIP3 H1   HT     0.417000        1.0080           0
+   10724 WT1  6516 TIP3 H2   HT     0.417000        1.0080           0
+   10725 WT1  6518 TIP3 OH2  OT    -0.834000       15.9994           0
+   10726 WT1  6518 TIP3 H1   HT     0.417000        1.0080           0
+   10727 WT1  6518 TIP3 H2   HT     0.417000        1.0080           0
+   10728 WT1  6519 TIP3 OH2  OT    -0.834000       15.9994           0
+   10729 WT1  6519 TIP3 H1   HT     0.417000        1.0080           0
+   10730 WT1  6519 TIP3 H2   HT     0.417000        1.0080           0
+   10731 WT1  6525 TIP3 OH2  OT    -0.834000       15.9994           0
+   10732 WT1  6525 TIP3 H1   HT     0.417000        1.0080           0
+   10733 WT1  6525 TIP3 H2   HT     0.417000        1.0080           0
+   10734 WT1  6526 TIP3 OH2  OT    -0.834000       15.9994           0
+   10735 WT1  6526 TIP3 H1   HT     0.417000        1.0080           0
+   10736 WT1  6526 TIP3 H2   HT     0.417000        1.0080           0
+   10737 WT1  6533 TIP3 OH2  OT    -0.834000       15.9994           0
+   10738 WT1  6533 TIP3 H1   HT     0.417000        1.0080           0
+   10739 WT1  6533 TIP3 H2   HT     0.417000        1.0080           0
+   10740 WT1  6539 TIP3 OH2  OT    -0.834000       15.9994           0
+   10741 WT1  6539 TIP3 H1   HT     0.417000        1.0080           0
+   10742 WT1  6539 TIP3 H2   HT     0.417000        1.0080           0
+   10743 WT1  6545 TIP3 OH2  OT    -0.834000       15.9994           0
+   10744 WT1  6545 TIP3 H1   HT     0.417000        1.0080           0
+   10745 WT1  6545 TIP3 H2   HT     0.417000        1.0080           0
+   10746 WT1  6547 TIP3 OH2  OT    -0.834000       15.9994           0
+   10747 WT1  6547 TIP3 H1   HT     0.417000        1.0080           0
+   10748 WT1  6547 TIP3 H2   HT     0.417000        1.0080           0
+   10749 WT1  6551 TIP3 OH2  OT    -0.834000       15.9994           0
+   10750 WT1  6551 TIP3 H1   HT     0.417000        1.0080           0
+   10751 WT1  6551 TIP3 H2   HT     0.417000        1.0080           0
+   10752 WT1  6552 TIP3 OH2  OT    -0.834000       15.9994           0
+   10753 WT1  6552 TIP3 H1   HT     0.417000        1.0080           0
+   10754 WT1  6552 TIP3 H2   HT     0.417000        1.0080           0
+   10755 WT1  6554 TIP3 OH2  OT    -0.834000       15.9994           0
+   10756 WT1  6554 TIP3 H1   HT     0.417000        1.0080           0
+   10757 WT1  6554 TIP3 H2   HT     0.417000        1.0080           0
+   10758 WT1  6556 TIP3 OH2  OT    -0.834000       15.9994           0
+   10759 WT1  6556 TIP3 H1   HT     0.417000        1.0080           0
+   10760 WT1  6556 TIP3 H2   HT     0.417000        1.0080           0
+   10761 WT1  6557 TIP3 OH2  OT    -0.834000       15.9994           0
+   10762 WT1  6557 TIP3 H1   HT     0.417000        1.0080           0
+   10763 WT1  6557 TIP3 H2   HT     0.417000        1.0080           0
+   10764 WT1  6558 TIP3 OH2  OT    -0.834000       15.9994           0
+   10765 WT1  6558 TIP3 H1   HT     0.417000        1.0080           0
+   10766 WT1  6558 TIP3 H2   HT     0.417000        1.0080           0
+   10767 WT1  6561 TIP3 OH2  OT    -0.834000       15.9994           0
+   10768 WT1  6561 TIP3 H1   HT     0.417000        1.0080           0
+   10769 WT1  6561 TIP3 H2   HT     0.417000        1.0080           0
+   10770 WT1  6562 TIP3 OH2  OT    -0.834000       15.9994           0
+   10771 WT1  6562 TIP3 H1   HT     0.417000        1.0080           0
+   10772 WT1  6562 TIP3 H2   HT     0.417000        1.0080           0
+   10773 WT1  6568 TIP3 OH2  OT    -0.834000       15.9994           0
+   10774 WT1  6568 TIP3 H1   HT     0.417000        1.0080           0
+   10775 WT1  6568 TIP3 H2   HT     0.417000        1.0080           0
+   10776 WT1  6575 TIP3 OH2  OT    -0.834000       15.9994           0
+   10777 WT1  6575 TIP3 H1   HT     0.417000        1.0080           0
+   10778 WT1  6575 TIP3 H2   HT     0.417000        1.0080           0
+   10779 WT1  6577 TIP3 OH2  OT    -0.834000       15.9994           0
+   10780 WT1  6577 TIP3 H1   HT     0.417000        1.0080           0
+   10781 WT1  6577 TIP3 H2   HT     0.417000        1.0080           0
+   10782 WT1  6578 TIP3 OH2  OT    -0.834000       15.9994           0
+   10783 WT1  6578 TIP3 H1   HT     0.417000        1.0080           0
+   10784 WT1  6578 TIP3 H2   HT     0.417000        1.0080           0
+   10785 WT1  6582 TIP3 OH2  OT    -0.834000       15.9994           0
+   10786 WT1  6582 TIP3 H1   HT     0.417000        1.0080           0
+   10787 WT1  6582 TIP3 H2   HT     0.417000        1.0080           0
+   10788 WT1  6583 TIP3 OH2  OT    -0.834000       15.9994           0
+   10789 WT1  6583 TIP3 H1   HT     0.417000        1.0080           0
+   10790 WT1  6583 TIP3 H2   HT     0.417000        1.0080           0
+   10791 WT1  6597 TIP3 OH2  OT    -0.834000       15.9994           0
+   10792 WT1  6597 TIP3 H1   HT     0.417000        1.0080           0
+   10793 WT1  6597 TIP3 H2   HT     0.417000        1.0080           0
+   10794 WT1  6598 TIP3 OH2  OT    -0.834000       15.9994           0
+   10795 WT1  6598 TIP3 H1   HT     0.417000        1.0080           0
+   10796 WT1  6598 TIP3 H2   HT     0.417000        1.0080           0
+   10797 WT1  6602 TIP3 OH2  OT    -0.834000       15.9994           0
+   10798 WT1  6602 TIP3 H1   HT     0.417000        1.0080           0
+   10799 WT1  6602 TIP3 H2   HT     0.417000        1.0080           0
+   10800 WT1  6603 TIP3 OH2  OT    -0.834000       15.9994           0
+   10801 WT1  6603 TIP3 H1   HT     0.417000        1.0080           0
+   10802 WT1  6603 TIP3 H2   HT     0.417000        1.0080           0
+   10803 WT1  6605 TIP3 OH2  OT    -0.834000       15.9994           0
+   10804 WT1  6605 TIP3 H1   HT     0.417000        1.0080           0
+   10805 WT1  6605 TIP3 H2   HT     0.417000        1.0080           0
+   10806 WT1  6612 TIP3 OH2  OT    -0.834000       15.9994           0
+   10807 WT1  6612 TIP3 H1   HT     0.417000        1.0080           0
+   10808 WT1  6612 TIP3 H2   HT     0.417000        1.0080           0
+   10809 WT1  6614 TIP3 OH2  OT    -0.834000       15.9994           0
+   10810 WT1  6614 TIP3 H1   HT     0.417000        1.0080           0
+   10811 WT1  6614 TIP3 H2   HT     0.417000        1.0080           0
+   10812 WT1  6615 TIP3 OH2  OT    -0.834000       15.9994           0
+   10813 WT1  6615 TIP3 H1   HT     0.417000        1.0080           0
+   10814 WT1  6615 TIP3 H2   HT     0.417000        1.0080           0
+   10815 WT1  6623 TIP3 OH2  OT    -0.834000       15.9994           0
+   10816 WT1  6623 TIP3 H1   HT     0.417000        1.0080           0
+   10817 WT1  6623 TIP3 H2   HT     0.417000        1.0080           0
+   10818 WT1  6624 TIP3 OH2  OT    -0.834000       15.9994           0
+   10819 WT1  6624 TIP3 H1   HT     0.417000        1.0080           0
+   10820 WT1  6624 TIP3 H2   HT     0.417000        1.0080           0
+   10821 WT1  6626 TIP3 OH2  OT    -0.834000       15.9994           0
+   10822 WT1  6626 TIP3 H1   HT     0.417000        1.0080           0
+   10823 WT1  6626 TIP3 H2   HT     0.417000        1.0080           0
+   10824 WT1  6628 TIP3 OH2  OT    -0.834000       15.9994           0
+   10825 WT1  6628 TIP3 H1   HT     0.417000        1.0080           0
+   10826 WT1  6628 TIP3 H2   HT     0.417000        1.0080           0
+   10827 WT1  6631 TIP3 OH2  OT    -0.834000       15.9994           0
+   10828 WT1  6631 TIP3 H1   HT     0.417000        1.0080           0
+   10829 WT1  6631 TIP3 H2   HT     0.417000        1.0080           0
+   10830 WT1  6642 TIP3 OH2  OT    -0.834000       15.9994           0
+   10831 WT1  6642 TIP3 H1   HT     0.417000        1.0080           0
+   10832 WT1  6642 TIP3 H2   HT     0.417000        1.0080           0
+   10833 WT1  6644 TIP3 OH2  OT    -0.834000       15.9994           0
+   10834 WT1  6644 TIP3 H1   HT     0.417000        1.0080           0
+   10835 WT1  6644 TIP3 H2   HT     0.417000        1.0080           0
+   10836 WT1  6650 TIP3 OH2  OT    -0.834000       15.9994           0
+   10837 WT1  6650 TIP3 H1   HT     0.417000        1.0080           0
+   10838 WT1  6650 TIP3 H2   HT     0.417000        1.0080           0
+   10839 WT1  6657 TIP3 OH2  OT    -0.834000       15.9994           0
+   10840 WT1  6657 TIP3 H1   HT     0.417000        1.0080           0
+   10841 WT1  6657 TIP3 H2   HT     0.417000        1.0080           0
+   10842 WT1  6660 TIP3 OH2  OT    -0.834000       15.9994           0
+   10843 WT1  6660 TIP3 H1   HT     0.417000        1.0080           0
+   10844 WT1  6660 TIP3 H2   HT     0.417000        1.0080           0
+   10845 WT1  6661 TIP3 OH2  OT    -0.834000       15.9994           0
+   10846 WT1  6661 TIP3 H1   HT     0.417000        1.0080           0
+   10847 WT1  6661 TIP3 H2   HT     0.417000        1.0080           0
+   10848 WT1  6663 TIP3 OH2  OT    -0.834000       15.9994           0
+   10849 WT1  6663 TIP3 H1   HT     0.417000        1.0080           0
+   10850 WT1  6663 TIP3 H2   HT     0.417000        1.0080           0
+   10851 WT1  6664 TIP3 OH2  OT    -0.834000       15.9994           0
+   10852 WT1  6664 TIP3 H1   HT     0.417000        1.0080           0
+   10853 WT1  6664 TIP3 H2   HT     0.417000        1.0080           0
+   10854 WT1  6667 TIP3 OH2  OT    -0.834000       15.9994           0
+   10855 WT1  6667 TIP3 H1   HT     0.417000        1.0080           0
+   10856 WT1  6667 TIP3 H2   HT     0.417000        1.0080           0
+   10857 WT1  6669 TIP3 OH2  OT    -0.834000       15.9994           0
+   10858 WT1  6669 TIP3 H1   HT     0.417000        1.0080           0
+   10859 WT1  6669 TIP3 H2   HT     0.417000        1.0080           0
+   10860 WT1  6671 TIP3 OH2  OT    -0.834000       15.9994           0
+   10861 WT1  6671 TIP3 H1   HT     0.417000        1.0080           0
+   10862 WT1  6671 TIP3 H2   HT     0.417000        1.0080           0
+   10863 WT1  6672 TIP3 OH2  OT    -0.834000       15.9994           0
+   10864 WT1  6672 TIP3 H1   HT     0.417000        1.0080           0
+   10865 WT1  6672 TIP3 H2   HT     0.417000        1.0080           0
+   10866 WT1  6679 TIP3 OH2  OT    -0.834000       15.9994           0
+   10867 WT1  6679 TIP3 H1   HT     0.417000        1.0080           0
+   10868 WT1  6679 TIP3 H2   HT     0.417000        1.0080           0
+   10869 WT1  6681 TIP3 OH2  OT    -0.834000       15.9994           0
+   10870 WT1  6681 TIP3 H1   HT     0.417000        1.0080           0
+   10871 WT1  6681 TIP3 H2   HT     0.417000        1.0080           0
+   10872 WT1  6683 TIP3 OH2  OT    -0.834000       15.9994           0
+   10873 WT1  6683 TIP3 H1   HT     0.417000        1.0080           0
+   10874 WT1  6683 TIP3 H2   HT     0.417000        1.0080           0
+   10875 WT1  6684 TIP3 OH2  OT    -0.834000       15.9994           0
+   10876 WT1  6684 TIP3 H1   HT     0.417000        1.0080           0
+   10877 WT1  6684 TIP3 H2   HT     0.417000        1.0080           0
+   10878 WT1  6693 TIP3 OH2  OT    -0.834000       15.9994           0
+   10879 WT1  6693 TIP3 H1   HT     0.417000        1.0080           0
+   10880 WT1  6693 TIP3 H2   HT     0.417000        1.0080           0
+   10881 WT1  6698 TIP3 OH2  OT    -0.834000       15.9994           0
+   10882 WT1  6698 TIP3 H1   HT     0.417000        1.0080           0
+   10883 WT1  6698 TIP3 H2   HT     0.417000        1.0080           0
+   10884 WT1  6703 TIP3 OH2  OT    -0.834000       15.9994           0
+   10885 WT1  6703 TIP3 H1   HT     0.417000        1.0080           0
+   10886 WT1  6703 TIP3 H2   HT     0.417000        1.0080           0
+   10887 WT1  6705 TIP3 OH2  OT    -0.834000       15.9994           0
+   10888 WT1  6705 TIP3 H1   HT     0.417000        1.0080           0
+   10889 WT1  6705 TIP3 H2   HT     0.417000        1.0080           0
+   10890 WT1  6707 TIP3 OH2  OT    -0.834000       15.9994           0
+   10891 WT1  6707 TIP3 H1   HT     0.417000        1.0080           0
+   10892 WT1  6707 TIP3 H2   HT     0.417000        1.0080           0
+   10893 WT1  6708 TIP3 OH2  OT    -0.834000       15.9994           0
+   10894 WT1  6708 TIP3 H1   HT     0.417000        1.0080           0
+   10895 WT1  6708 TIP3 H2   HT     0.417000        1.0080           0
+   10896 WT1  6717 TIP3 OH2  OT    -0.834000       15.9994           0
+   10897 WT1  6717 TIP3 H1   HT     0.417000        1.0080           0
+   10898 WT1  6717 TIP3 H2   HT     0.417000        1.0080           0
+   10899 WT1  6721 TIP3 OH2  OT    -0.834000       15.9994           0
+   10900 WT1  6721 TIP3 H1   HT     0.417000        1.0080           0
+   10901 WT1  6721 TIP3 H2   HT     0.417000        1.0080           0
+   10902 WT1  6722 TIP3 OH2  OT    -0.834000       15.9994           0
+   10903 WT1  6722 TIP3 H1   HT     0.417000        1.0080           0
+   10904 WT1  6722 TIP3 H2   HT     0.417000        1.0080           0
+   10905 WT1  6725 TIP3 OH2  OT    -0.834000       15.9994           0
+   10906 WT1  6725 TIP3 H1   HT     0.417000        1.0080           0
+   10907 WT1  6725 TIP3 H2   HT     0.417000        1.0080           0
+   10908 WT1  6726 TIP3 OH2  OT    -0.834000       15.9994           0
+   10909 WT1  6726 TIP3 H1   HT     0.417000        1.0080           0
+   10910 WT1  6726 TIP3 H2   HT     0.417000        1.0080           0
+   10911 WT1  6727 TIP3 OH2  OT    -0.834000       15.9994           0
+   10912 WT1  6727 TIP3 H1   HT     0.417000        1.0080           0
+   10913 WT1  6727 TIP3 H2   HT     0.417000        1.0080           0
+   10914 WT1  6729 TIP3 OH2  OT    -0.834000       15.9994           0
+   10915 WT1  6729 TIP3 H1   HT     0.417000        1.0080           0
+   10916 WT1  6729 TIP3 H2   HT     0.417000        1.0080           0
+   10917 WT1  6730 TIP3 OH2  OT    -0.834000       15.9994           0
+   10918 WT1  6730 TIP3 H1   HT     0.417000        1.0080           0
+   10919 WT1  6730 TIP3 H2   HT     0.417000        1.0080           0
+   10920 WT1  6735 TIP3 OH2  OT    -0.834000       15.9994           0
+   10921 WT1  6735 TIP3 H1   HT     0.417000        1.0080           0
+   10922 WT1  6735 TIP3 H2   HT     0.417000        1.0080           0
+   10923 WT1  6736 TIP3 OH2  OT    -0.834000       15.9994           0
+   10924 WT1  6736 TIP3 H1   HT     0.417000        1.0080           0
+   10925 WT1  6736 TIP3 H2   HT     0.417000        1.0080           0
+   10926 WT1  6743 TIP3 OH2  OT    -0.834000       15.9994           0
+   10927 WT1  6743 TIP3 H1   HT     0.417000        1.0080           0
+   10928 WT1  6743 TIP3 H2   HT     0.417000        1.0080           0
+   10929 WT1  6750 TIP3 OH2  OT    -0.834000       15.9994           0
+   10930 WT1  6750 TIP3 H1   HT     0.417000        1.0080           0
+   10931 WT1  6750 TIP3 H2   HT     0.417000        1.0080           0
+   10932 WT1  6751 TIP3 OH2  OT    -0.834000       15.9994           0
+   10933 WT1  6751 TIP3 H1   HT     0.417000        1.0080           0
+   10934 WT1  6751 TIP3 H2   HT     0.417000        1.0080           0
+   10935 WT1  6754 TIP3 OH2  OT    -0.834000       15.9994           0
+   10936 WT1  6754 TIP3 H1   HT     0.417000        1.0080           0
+   10937 WT1  6754 TIP3 H2   HT     0.417000        1.0080           0
+   10938 WT1  6758 TIP3 OH2  OT    -0.834000       15.9994           0
+   10939 WT1  6758 TIP3 H1   HT     0.417000        1.0080           0
+   10940 WT1  6758 TIP3 H2   HT     0.417000        1.0080           0
+   10941 WT1  6762 TIP3 OH2  OT    -0.834000       15.9994           0
+   10942 WT1  6762 TIP3 H1   HT     0.417000        1.0080           0
+   10943 WT1  6762 TIP3 H2   HT     0.417000        1.0080           0
+   10944 WT1  6763 TIP3 OH2  OT    -0.834000       15.9994           0
+   10945 WT1  6763 TIP3 H1   HT     0.417000        1.0080           0
+   10946 WT1  6763 TIP3 H2   HT     0.417000        1.0080           0
+   10947 WT1  6773 TIP3 OH2  OT    -0.834000       15.9994           0
+   10948 WT1  6773 TIP3 H1   HT     0.417000        1.0080           0
+   10949 WT1  6773 TIP3 H2   HT     0.417000        1.0080           0
+   10950 WT1  6774 TIP3 OH2  OT    -0.834000       15.9994           0
+   10951 WT1  6774 TIP3 H1   HT     0.417000        1.0080           0
+   10952 WT1  6774 TIP3 H2   HT     0.417000        1.0080           0
+   10953 WT1  6777 TIP3 OH2  OT    -0.834000       15.9994           0
+   10954 WT1  6777 TIP3 H1   HT     0.417000        1.0080           0
+   10955 WT1  6777 TIP3 H2   HT     0.417000        1.0080           0
+   10956 WT1  6788 TIP3 OH2  OT    -0.834000       15.9994           0
+   10957 WT1  6788 TIP3 H1   HT     0.417000        1.0080           0
+   10958 WT1  6788 TIP3 H2   HT     0.417000        1.0080           0
+   10959 WT1  6789 TIP3 OH2  OT    -0.834000       15.9994           0
+   10960 WT1  6789 TIP3 H1   HT     0.417000        1.0080           0
+   10961 WT1  6789 TIP3 H2   HT     0.417000        1.0080           0
+   10962 WT1  6791 TIP3 OH2  OT    -0.834000       15.9994           0
+   10963 WT1  6791 TIP3 H1   HT     0.417000        1.0080           0
+   10964 WT1  6791 TIP3 H2   HT     0.417000        1.0080           0
+   10965 WT1  6794 TIP3 OH2  OT    -0.834000       15.9994           0
+   10966 WT1  6794 TIP3 H1   HT     0.417000        1.0080           0
+   10967 WT1  6794 TIP3 H2   HT     0.417000        1.0080           0
+   10968 WT1  6795 TIP3 OH2  OT    -0.834000       15.9994           0
+   10969 WT1  6795 TIP3 H1   HT     0.417000        1.0080           0
+   10970 WT1  6795 TIP3 H2   HT     0.417000        1.0080           0
+   10971 WT1  6802 TIP3 OH2  OT    -0.834000       15.9994           0
+   10972 WT1  6802 TIP3 H1   HT     0.417000        1.0080           0
+   10973 WT1  6802 TIP3 H2   HT     0.417000        1.0080           0
+   10974 WT1  6803 TIP3 OH2  OT    -0.834000       15.9994           0
+   10975 WT1  6803 TIP3 H1   HT     0.417000        1.0080           0
+   10976 WT1  6803 TIP3 H2   HT     0.417000        1.0080           0
+   10977 WT1  6808 TIP3 OH2  OT    -0.834000       15.9994           0
+   10978 WT1  6808 TIP3 H1   HT     0.417000        1.0080           0
+   10979 WT1  6808 TIP3 H2   HT     0.417000        1.0080           0
+   10980 WT1  6811 TIP3 OH2  OT    -0.834000       15.9994           0
+   10981 WT1  6811 TIP3 H1   HT     0.417000        1.0080           0
+   10982 WT1  6811 TIP3 H2   HT     0.417000        1.0080           0
+   10983 WT1  6813 TIP3 OH2  OT    -0.834000       15.9994           0
+   10984 WT1  6813 TIP3 H1   HT     0.417000        1.0080           0
+   10985 WT1  6813 TIP3 H2   HT     0.417000        1.0080           0
+   10986 WT1  6815 TIP3 OH2  OT    -0.834000       15.9994           0
+   10987 WT1  6815 TIP3 H1   HT     0.417000        1.0080           0
+   10988 WT1  6815 TIP3 H2   HT     0.417000        1.0080           0
+   10989 WT1  6816 TIP3 OH2  OT    -0.834000       15.9994           0
+   10990 WT1  6816 TIP3 H1   HT     0.417000        1.0080           0
+   10991 WT1  6816 TIP3 H2   HT     0.417000        1.0080           0
+   10992 WT1  6817 TIP3 OH2  OT    -0.834000       15.9994           0
+   10993 WT1  6817 TIP3 H1   HT     0.417000        1.0080           0
+   10994 WT1  6817 TIP3 H2   HT     0.417000        1.0080           0
+   10995 WT1  6819 TIP3 OH2  OT    -0.834000       15.9994           0
+   10996 WT1  6819 TIP3 H1   HT     0.417000        1.0080           0
+   10997 WT1  6819 TIP3 H2   HT     0.417000        1.0080           0
+   10998 WT1  6820 TIP3 OH2  OT    -0.834000       15.9994           0
+   10999 WT1  6820 TIP3 H1   HT     0.417000        1.0080           0
+   11000 WT1  6820 TIP3 H2   HT     0.417000        1.0080           0
+   11001 WT1  6830 TIP3 OH2  OT    -0.834000       15.9994           0
+   11002 WT1  6830 TIP3 H1   HT     0.417000        1.0080           0
+   11003 WT1  6830 TIP3 H2   HT     0.417000        1.0080           0
+   11004 WT1  6832 TIP3 OH2  OT    -0.834000       15.9994           0
+   11005 WT1  6832 TIP3 H1   HT     0.417000        1.0080           0
+   11006 WT1  6832 TIP3 H2   HT     0.417000        1.0080           0
+   11007 WT1  6834 TIP3 OH2  OT    -0.834000       15.9994           0
+   11008 WT1  6834 TIP3 H1   HT     0.417000        1.0080           0
+   11009 WT1  6834 TIP3 H2   HT     0.417000        1.0080           0
+   11010 WT1  6835 TIP3 OH2  OT    -0.834000       15.9994           0
+   11011 WT1  6835 TIP3 H1   HT     0.417000        1.0080           0
+   11012 WT1  6835 TIP3 H2   HT     0.417000        1.0080           0
+   11013 WT1  6837 TIP3 OH2  OT    -0.834000       15.9994           0
+   11014 WT1  6837 TIP3 H1   HT     0.417000        1.0080           0
+   11015 WT1  6837 TIP3 H2   HT     0.417000        1.0080           0
+   11016 WT1  6846 TIP3 OH2  OT    -0.834000       15.9994           0
+   11017 WT1  6846 TIP3 H1   HT     0.417000        1.0080           0
+   11018 WT1  6846 TIP3 H2   HT     0.417000        1.0080           0
+   11019 WT1  6848 TIP3 OH2  OT    -0.834000       15.9994           0
+   11020 WT1  6848 TIP3 H1   HT     0.417000        1.0080           0
+   11021 WT1  6848 TIP3 H2   HT     0.417000        1.0080           0
+   11022 WT1  6851 TIP3 OH2  OT    -0.834000       15.9994           0
+   11023 WT1  6851 TIP3 H1   HT     0.417000        1.0080           0
+   11024 WT1  6851 TIP3 H2   HT     0.417000        1.0080           0
+   11025 WT1  6852 TIP3 OH2  OT    -0.834000       15.9994           0
+   11026 WT1  6852 TIP3 H1   HT     0.417000        1.0080           0
+   11027 WT1  6852 TIP3 H2   HT     0.417000        1.0080           0
+   11028 WT1  6854 TIP3 OH2  OT    -0.834000       15.9994           0
+   11029 WT1  6854 TIP3 H1   HT     0.417000        1.0080           0
+   11030 WT1  6854 TIP3 H2   HT     0.417000        1.0080           0
+   11031 WT1  6855 TIP3 OH2  OT    -0.834000       15.9994           0
+   11032 WT1  6855 TIP3 H1   HT     0.417000        1.0080           0
+   11033 WT1  6855 TIP3 H2   HT     0.417000        1.0080           0
+   11034 WT1  6859 TIP3 OH2  OT    -0.834000       15.9994           0
+   11035 WT1  6859 TIP3 H1   HT     0.417000        1.0080           0
+   11036 WT1  6859 TIP3 H2   HT     0.417000        1.0080           0
+   11037 WT1  6867 TIP3 OH2  OT    -0.834000       15.9994           0
+   11038 WT1  6867 TIP3 H1   HT     0.417000        1.0080           0
+   11039 WT1  6867 TIP3 H2   HT     0.417000        1.0080           0
+   11040 WT1  6877 TIP3 OH2  OT    -0.834000       15.9994           0
+   11041 WT1  6877 TIP3 H1   HT     0.417000        1.0080           0
+   11042 WT1  6877 TIP3 H2   HT     0.417000        1.0080           0
+   11043 WT1  6882 TIP3 OH2  OT    -0.834000       15.9994           0
+   11044 WT1  6882 TIP3 H1   HT     0.417000        1.0080           0
+   11045 WT1  6882 TIP3 H2   HT     0.417000        1.0080           0
+   11046 WT1  6887 TIP3 OH2  OT    -0.834000       15.9994           0
+   11047 WT1  6887 TIP3 H1   HT     0.417000        1.0080           0
+   11048 WT1  6887 TIP3 H2   HT     0.417000        1.0080           0
+   11049 WT1  6889 TIP3 OH2  OT    -0.834000       15.9994           0
+   11050 WT1  6889 TIP3 H1   HT     0.417000        1.0080           0
+   11051 WT1  6889 TIP3 H2   HT     0.417000        1.0080           0
+   11052 WT1  6894 TIP3 OH2  OT    -0.834000       15.9994           0
+   11053 WT1  6894 TIP3 H1   HT     0.417000        1.0080           0
+   11054 WT1  6894 TIP3 H2   HT     0.417000        1.0080           0
+   11055 WT1  6897 TIP3 OH2  OT    -0.834000       15.9994           0
+   11056 WT1  6897 TIP3 H1   HT     0.417000        1.0080           0
+   11057 WT1  6897 TIP3 H2   HT     0.417000        1.0080           0
+   11058 WT1  6901 TIP3 OH2  OT    -0.834000       15.9994           0
+   11059 WT1  6901 TIP3 H1   HT     0.417000        1.0080           0
+   11060 WT1  6901 TIP3 H2   HT     0.417000        1.0080           0
+   11061 WT1  6902 TIP3 OH2  OT    -0.834000       15.9994           0
+   11062 WT1  6902 TIP3 H1   HT     0.417000        1.0080           0
+   11063 WT1  6902 TIP3 H2   HT     0.417000        1.0080           0
+   11064 WT1  6917 TIP3 OH2  OT    -0.834000       15.9994           0
+   11065 WT1  6917 TIP3 H1   HT     0.417000        1.0080           0
+   11066 WT1  6917 TIP3 H2   HT     0.417000        1.0080           0
+   11067 WT1  6918 TIP3 OH2  OT    -0.834000       15.9994           0
+   11068 WT1  6918 TIP3 H1   HT     0.417000        1.0080           0
+   11069 WT1  6918 TIP3 H2   HT     0.417000        1.0080           0
+   11070 WT1  6928 TIP3 OH2  OT    -0.834000       15.9994           0
+   11071 WT1  6928 TIP3 H1   HT     0.417000        1.0080           0
+   11072 WT1  6928 TIP3 H2   HT     0.417000        1.0080           0
+   11073 WT1  6930 TIP3 OH2  OT    -0.834000       15.9994           0
+   11074 WT1  6930 TIP3 H1   HT     0.417000        1.0080           0
+   11075 WT1  6930 TIP3 H2   HT     0.417000        1.0080           0
+   11076 WT1  6939 TIP3 OH2  OT    -0.834000       15.9994           0
+   11077 WT1  6939 TIP3 H1   HT     0.417000        1.0080           0
+   11078 WT1  6939 TIP3 H2   HT     0.417000        1.0080           0
+   11079 WT1  6942 TIP3 OH2  OT    -0.834000       15.9994           0
+   11080 WT1  6942 TIP3 H1   HT     0.417000        1.0080           0
+   11081 WT1  6942 TIP3 H2   HT     0.417000        1.0080           0
+   11082 WT1  6952 TIP3 OH2  OT    -0.834000       15.9994           0
+   11083 WT1  6952 TIP3 H1   HT     0.417000        1.0080           0
+   11084 WT1  6952 TIP3 H2   HT     0.417000        1.0080           0
+   11085 WT1  6954 TIP3 OH2  OT    -0.834000       15.9994           0
+   11086 WT1  6954 TIP3 H1   HT     0.417000        1.0080           0
+   11087 WT1  6954 TIP3 H2   HT     0.417000        1.0080           0
+   11088 WT1  6956 TIP3 OH2  OT    -0.834000       15.9994           0
+   11089 WT1  6956 TIP3 H1   HT     0.417000        1.0080           0
+   11090 WT1  6956 TIP3 H2   HT     0.417000        1.0080           0
+   11091 WT1  6957 TIP3 OH2  OT    -0.834000       15.9994           0
+   11092 WT1  6957 TIP3 H1   HT     0.417000        1.0080           0
+   11093 WT1  6957 TIP3 H2   HT     0.417000        1.0080           0
+   11094 WT1  6960 TIP3 OH2  OT    -0.834000       15.9994           0
+   11095 WT1  6960 TIP3 H1   HT     0.417000        1.0080           0
+   11096 WT1  6960 TIP3 H2   HT     0.417000        1.0080           0
+   11097 WT1  6961 TIP3 OH2  OT    -0.834000       15.9994           0
+   11098 WT1  6961 TIP3 H1   HT     0.417000        1.0080           0
+   11099 WT1  6961 TIP3 H2   HT     0.417000        1.0080           0
+   11100 WT1  6962 TIP3 OH2  OT    -0.834000       15.9994           0
+   11101 WT1  6962 TIP3 H1   HT     0.417000        1.0080           0
+   11102 WT1  6962 TIP3 H2   HT     0.417000        1.0080           0
+   11103 WT1  6968 TIP3 OH2  OT    -0.834000       15.9994           0
+   11104 WT1  6968 TIP3 H1   HT     0.417000        1.0080           0
+   11105 WT1  6968 TIP3 H2   HT     0.417000        1.0080           0
+   11106 WT1  6975 TIP3 OH2  OT    -0.834000       15.9994           0
+   11107 WT1  6975 TIP3 H1   HT     0.417000        1.0080           0
+   11108 WT1  6975 TIP3 H2   HT     0.417000        1.0080           0
+   11109 WT1  6979 TIP3 OH2  OT    -0.834000       15.9994           0
+   11110 WT1  6979 TIP3 H1   HT     0.417000        1.0080           0
+   11111 WT1  6979 TIP3 H2   HT     0.417000        1.0080           0
+   11112 WT1  6980 TIP3 OH2  OT    -0.834000       15.9994           0
+   11113 WT1  6980 TIP3 H1   HT     0.417000        1.0080           0
+   11114 WT1  6980 TIP3 H2   HT     0.417000        1.0080           0
+   11115 WT1  6984 TIP3 OH2  OT    -0.834000       15.9994           0
+   11116 WT1  6984 TIP3 H1   HT     0.417000        1.0080           0
+   11117 WT1  6984 TIP3 H2   HT     0.417000        1.0080           0
+   11118 WT1  6986 TIP3 OH2  OT    -0.834000       15.9994           0
+   11119 WT1  6986 TIP3 H1   HT     0.417000        1.0080           0
+   11120 WT1  6986 TIP3 H2   HT     0.417000        1.0080           0
+   11121 WT1  6991 TIP3 OH2  OT    -0.834000       15.9994           0
+   11122 WT1  6991 TIP3 H1   HT     0.417000        1.0080           0
+   11123 WT1  6991 TIP3 H2   HT     0.417000        1.0080           0
+   11124 WT1  6995 TIP3 OH2  OT    -0.834000       15.9994           0
+   11125 WT1  6995 TIP3 H1   HT     0.417000        1.0080           0
+   11126 WT1  6995 TIP3 H2   HT     0.417000        1.0080           0
+   11127 WT1  7000 TIP3 OH2  OT    -0.834000       15.9994           0
+   11128 WT1  7000 TIP3 H1   HT     0.417000        1.0080           0
+   11129 WT1  7000 TIP3 H2   HT     0.417000        1.0080           0
+   11130 WT1  7014 TIP3 OH2  OT    -0.834000       15.9994           0
+   11131 WT1  7014 TIP3 H1   HT     0.417000        1.0080           0
+   11132 WT1  7014 TIP3 H2   HT     0.417000        1.0080           0
+   11133 WT1  7015 TIP3 OH2  OT    -0.834000       15.9994           0
+   11134 WT1  7015 TIP3 H1   HT     0.417000        1.0080           0
+   11135 WT1  7015 TIP3 H2   HT     0.417000        1.0080           0
+   11136 WT1  7017 TIP3 OH2  OT    -0.834000       15.9994           0
+   11137 WT1  7017 TIP3 H1   HT     0.417000        1.0080           0
+   11138 WT1  7017 TIP3 H2   HT     0.417000        1.0080           0
+   11139 WT1  7018 TIP3 OH2  OT    -0.834000       15.9994           0
+   11140 WT1  7018 TIP3 H1   HT     0.417000        1.0080           0
+   11141 WT1  7018 TIP3 H2   HT     0.417000        1.0080           0
+   11142 WT1  7019 TIP3 OH2  OT    -0.834000       15.9994           0
+   11143 WT1  7019 TIP3 H1   HT     0.417000        1.0080           0
+   11144 WT1  7019 TIP3 H2   HT     0.417000        1.0080           0
+   11145 WT1  7021 TIP3 OH2  OT    -0.834000       15.9994           0
+   11146 WT1  7021 TIP3 H1   HT     0.417000        1.0080           0
+   11147 WT1  7021 TIP3 H2   HT     0.417000        1.0080           0
+   11148 WT1  7022 TIP3 OH2  OT    -0.834000       15.9994           0
+   11149 WT1  7022 TIP3 H1   HT     0.417000        1.0080           0
+   11150 WT1  7022 TIP3 H2   HT     0.417000        1.0080           0
+   11151 WT1  7024 TIP3 OH2  OT    -0.834000       15.9994           0
+   11152 WT1  7024 TIP3 H1   HT     0.417000        1.0080           0
+   11153 WT1  7024 TIP3 H2   HT     0.417000        1.0080           0
+   11154 WT1  7027 TIP3 OH2  OT    -0.834000       15.9994           0
+   11155 WT1  7027 TIP3 H1   HT     0.417000        1.0080           0
+   11156 WT1  7027 TIP3 H2   HT     0.417000        1.0080           0
+   11157 WT1  7041 TIP3 OH2  OT    -0.834000       15.9994           0
+   11158 WT1  7041 TIP3 H1   HT     0.417000        1.0080           0
+   11159 WT1  7041 TIP3 H2   HT     0.417000        1.0080           0
+   11160 WT1  7044 TIP3 OH2  OT    -0.834000       15.9994           0
+   11161 WT1  7044 TIP3 H1   HT     0.417000        1.0080           0
+   11162 WT1  7044 TIP3 H2   HT     0.417000        1.0080           0
+   11163 WT1  7045 TIP3 OH2  OT    -0.834000       15.9994           0
+   11164 WT1  7045 TIP3 H1   HT     0.417000        1.0080           0
+   11165 WT1  7045 TIP3 H2   HT     0.417000        1.0080           0
+   11166 WT1  7046 TIP3 OH2  OT    -0.834000       15.9994           0
+   11167 WT1  7046 TIP3 H1   HT     0.417000        1.0080           0
+   11168 WT1  7046 TIP3 H2   HT     0.417000        1.0080           0
+   11169 WT1  7052 TIP3 OH2  OT    -0.834000       15.9994           0
+   11170 WT1  7052 TIP3 H1   HT     0.417000        1.0080           0
+   11171 WT1  7052 TIP3 H2   HT     0.417000        1.0080           0
+   11172 WT1  7058 TIP3 OH2  OT    -0.834000       15.9994           0
+   11173 WT1  7058 TIP3 H1   HT     0.417000        1.0080           0
+   11174 WT1  7058 TIP3 H2   HT     0.417000        1.0080           0
+   11175 WT1  7061 TIP3 OH2  OT    -0.834000       15.9994           0
+   11176 WT1  7061 TIP3 H1   HT     0.417000        1.0080           0
+   11177 WT1  7061 TIP3 H2   HT     0.417000        1.0080           0
+   11178 WT1  7062 TIP3 OH2  OT    -0.834000       15.9994           0
+   11179 WT1  7062 TIP3 H1   HT     0.417000        1.0080           0
+   11180 WT1  7062 TIP3 H2   HT     0.417000        1.0080           0
+   11181 WT1  7067 TIP3 OH2  OT    -0.834000       15.9994           0
+   11182 WT1  7067 TIP3 H1   HT     0.417000        1.0080           0
+   11183 WT1  7067 TIP3 H2   HT     0.417000        1.0080           0
+   11184 WT1  7068 TIP3 OH2  OT    -0.834000       15.9994           0
+   11185 WT1  7068 TIP3 H1   HT     0.417000        1.0080           0
+   11186 WT1  7068 TIP3 H2   HT     0.417000        1.0080           0
+   11187 WT1  7078 TIP3 OH2  OT    -0.834000       15.9994           0
+   11188 WT1  7078 TIP3 H1   HT     0.417000        1.0080           0
+   11189 WT1  7078 TIP3 H2   HT     0.417000        1.0080           0
+   11190 WT1  7088 TIP3 OH2  OT    -0.834000       15.9994           0
+   11191 WT1  7088 TIP3 H1   HT     0.417000        1.0080           0
+   11192 WT1  7088 TIP3 H2   HT     0.417000        1.0080           0
+   11193 WT1  7099 TIP3 OH2  OT    -0.834000       15.9994           0
+   11194 WT1  7099 TIP3 H1   HT     0.417000        1.0080           0
+   11195 WT1  7099 TIP3 H2   HT     0.417000        1.0080           0
+   11196 WT1  7105 TIP3 OH2  OT    -0.834000       15.9994           0
+   11197 WT1  7105 TIP3 H1   HT     0.417000        1.0080           0
+   11198 WT1  7105 TIP3 H2   HT     0.417000        1.0080           0
+   11199 WT1  7109 TIP3 OH2  OT    -0.834000       15.9994           0
+   11200 WT1  7109 TIP3 H1   HT     0.417000        1.0080           0
+   11201 WT1  7109 TIP3 H2   HT     0.417000        1.0080           0
+   11202 WT1  7121 TIP3 OH2  OT    -0.834000       15.9994           0
+   11203 WT1  7121 TIP3 H1   HT     0.417000        1.0080           0
+   11204 WT1  7121 TIP3 H2   HT     0.417000        1.0080           0
+   11205 WT1  7122 TIP3 OH2  OT    -0.834000       15.9994           0
+   11206 WT1  7122 TIP3 H1   HT     0.417000        1.0080           0
+   11207 WT1  7122 TIP3 H2   HT     0.417000        1.0080           0
+   11208 WT1  7123 TIP3 OH2  OT    -0.834000       15.9994           0
+   11209 WT1  7123 TIP3 H1   HT     0.417000        1.0080           0
+   11210 WT1  7123 TIP3 H2   HT     0.417000        1.0080           0
+   11211 WT1  7125 TIP3 OH2  OT    -0.834000       15.9994           0
+   11212 WT1  7125 TIP3 H1   HT     0.417000        1.0080           0
+   11213 WT1  7125 TIP3 H2   HT     0.417000        1.0080           0
+   11214 WT1  7126 TIP3 OH2  OT    -0.834000       15.9994           0
+   11215 WT1  7126 TIP3 H1   HT     0.417000        1.0080           0
+   11216 WT1  7126 TIP3 H2   HT     0.417000        1.0080           0
+   11217 WT1  7130 TIP3 OH2  OT    -0.834000       15.9994           0
+   11218 WT1  7130 TIP3 H1   HT     0.417000        1.0080           0
+   11219 WT1  7130 TIP3 H2   HT     0.417000        1.0080           0
+   11220 WT1  7132 TIP3 OH2  OT    -0.834000       15.9994           0
+   11221 WT1  7132 TIP3 H1   HT     0.417000        1.0080           0
+   11222 WT1  7132 TIP3 H2   HT     0.417000        1.0080           0
+   11223 WT1  7133 TIP3 OH2  OT    -0.834000       15.9994           0
+   11224 WT1  7133 TIP3 H1   HT     0.417000        1.0080           0
+   11225 WT1  7133 TIP3 H2   HT     0.417000        1.0080           0
+   11226 WT1  7145 TIP3 OH2  OT    -0.834000       15.9994           0
+   11227 WT1  7145 TIP3 H1   HT     0.417000        1.0080           0
+   11228 WT1  7145 TIP3 H2   HT     0.417000        1.0080           0
+   11229 WT1  7147 TIP3 OH2  OT    -0.834000       15.9994           0
+   11230 WT1  7147 TIP3 H1   HT     0.417000        1.0080           0
+   11231 WT1  7147 TIP3 H2   HT     0.417000        1.0080           0
+   11232 WT1  7166 TIP3 OH2  OT    -0.834000       15.9994           0
+   11233 WT1  7166 TIP3 H1   HT     0.417000        1.0080           0
+   11234 WT1  7166 TIP3 H2   HT     0.417000        1.0080           0
+   11235 WT1  7168 TIP3 OH2  OT    -0.834000       15.9994           0
+   11236 WT1  7168 TIP3 H1   HT     0.417000        1.0080           0
+   11237 WT1  7168 TIP3 H2   HT     0.417000        1.0080           0
+   11238 WT1  7170 TIP3 OH2  OT    -0.834000       15.9994           0
+   11239 WT1  7170 TIP3 H1   HT     0.417000        1.0080           0
+   11240 WT1  7170 TIP3 H2   HT     0.417000        1.0080           0
+   11241 WT1  7171 TIP3 OH2  OT    -0.834000       15.9994           0
+   11242 WT1  7171 TIP3 H1   HT     0.417000        1.0080           0
+   11243 WT1  7171 TIP3 H2   HT     0.417000        1.0080           0
+   11244 WT1  7174 TIP3 OH2  OT    -0.834000       15.9994           0
+   11245 WT1  7174 TIP3 H1   HT     0.417000        1.0080           0
+   11246 WT1  7174 TIP3 H2   HT     0.417000        1.0080           0
+   11247 WT1  7176 TIP3 OH2  OT    -0.834000       15.9994           0
+   11248 WT1  7176 TIP3 H1   HT     0.417000        1.0080           0
+   11249 WT1  7176 TIP3 H2   HT     0.417000        1.0080           0
+   11250 WT1  7182 TIP3 OH2  OT    -0.834000       15.9994           0
+   11251 WT1  7182 TIP3 H1   HT     0.417000        1.0080           0
+   11252 WT1  7182 TIP3 H2   HT     0.417000        1.0080           0
+   11253 WT1  7185 TIP3 OH2  OT    -0.834000       15.9994           0
+   11254 WT1  7185 TIP3 H1   HT     0.417000        1.0080           0
+   11255 WT1  7185 TIP3 H2   HT     0.417000        1.0080           0
+   11256 WT1  7192 TIP3 OH2  OT    -0.834000       15.9994           0
+   11257 WT1  7192 TIP3 H1   HT     0.417000        1.0080           0
+   11258 WT1  7192 TIP3 H2   HT     0.417000        1.0080           0
+   11259 WT1  7193 TIP3 OH2  OT    -0.834000       15.9994           0
+   11260 WT1  7193 TIP3 H1   HT     0.417000        1.0080           0
+   11261 WT1  7193 TIP3 H2   HT     0.417000        1.0080           0
+   11262 WT1  7196 TIP3 OH2  OT    -0.834000       15.9994           0
+   11263 WT1  7196 TIP3 H1   HT     0.417000        1.0080           0
+   11264 WT1  7196 TIP3 H2   HT     0.417000        1.0080           0
+   11265 WT1  7198 TIP3 OH2  OT    -0.834000       15.9994           0
+   11266 WT1  7198 TIP3 H1   HT     0.417000        1.0080           0
+   11267 WT1  7198 TIP3 H2   HT     0.417000        1.0080           0
+   11268 WT1  7203 TIP3 OH2  OT    -0.834000       15.9994           0
+   11269 WT1  7203 TIP3 H1   HT     0.417000        1.0080           0
+   11270 WT1  7203 TIP3 H2   HT     0.417000        1.0080           0
+   11271 WT1  7210 TIP3 OH2  OT    -0.834000       15.9994           0
+   11272 WT1  7210 TIP3 H1   HT     0.417000        1.0080           0
+   11273 WT1  7210 TIP3 H2   HT     0.417000        1.0080           0
+   11274 WT1  7215 TIP3 OH2  OT    -0.834000       15.9994           0
+   11275 WT1  7215 TIP3 H1   HT     0.417000        1.0080           0
+   11276 WT1  7215 TIP3 H2   HT     0.417000        1.0080           0
+   11277 WT1  7216 TIP3 OH2  OT    -0.834000       15.9994           0
+   11278 WT1  7216 TIP3 H1   HT     0.417000        1.0080           0
+   11279 WT1  7216 TIP3 H2   HT     0.417000        1.0080           0
+   11280 WT1  7218 TIP3 OH2  OT    -0.834000       15.9994           0
+   11281 WT1  7218 TIP3 H1   HT     0.417000        1.0080           0
+   11282 WT1  7218 TIP3 H2   HT     0.417000        1.0080           0
+   11283 WT1  7222 TIP3 OH2  OT    -0.834000       15.9994           0
+   11284 WT1  7222 TIP3 H1   HT     0.417000        1.0080           0
+   11285 WT1  7222 TIP3 H2   HT     0.417000        1.0080           0
+   11286 WT1  7231 TIP3 OH2  OT    -0.834000       15.9994           0
+   11287 WT1  7231 TIP3 H1   HT     0.417000        1.0080           0
+   11288 WT1  7231 TIP3 H2   HT     0.417000        1.0080           0
+   11289 WT1  7253 TIP3 OH2  OT    -0.834000       15.9994           0
+   11290 WT1  7253 TIP3 H1   HT     0.417000        1.0080           0
+   11291 WT1  7253 TIP3 H2   HT     0.417000        1.0080           0
+   11292 WT1  7257 TIP3 OH2  OT    -0.834000       15.9994           0
+   11293 WT1  7257 TIP3 H1   HT     0.417000        1.0080           0
+   11294 WT1  7257 TIP3 H2   HT     0.417000        1.0080           0
+   11295 WT1  7262 TIP3 OH2  OT    -0.834000       15.9994           0
+   11296 WT1  7262 TIP3 H1   HT     0.417000        1.0080           0
+   11297 WT1  7262 TIP3 H2   HT     0.417000        1.0080           0
+   11298 WT1  7271 TIP3 OH2  OT    -0.834000       15.9994           0
+   11299 WT1  7271 TIP3 H1   HT     0.417000        1.0080           0
+   11300 WT1  7271 TIP3 H2   HT     0.417000        1.0080           0
+   11301 WT1  7274 TIP3 OH2  OT    -0.834000       15.9994           0
+   11302 WT1  7274 TIP3 H1   HT     0.417000        1.0080           0
+   11303 WT1  7274 TIP3 H2   HT     0.417000        1.0080           0
+   11304 WT1  7295 TIP3 OH2  OT    -0.834000       15.9994           0
+   11305 WT1  7295 TIP3 H1   HT     0.417000        1.0080           0
+   11306 WT1  7295 TIP3 H2   HT     0.417000        1.0080           0
+   11307 WT1  7296 TIP3 OH2  OT    -0.834000       15.9994           0
+   11308 WT1  7296 TIP3 H1   HT     0.417000        1.0080           0
+   11309 WT1  7296 TIP3 H2   HT     0.417000        1.0080           0
+   11310 WT1  7305 TIP3 OH2  OT    -0.834000       15.9994           0
+   11311 WT1  7305 TIP3 H1   HT     0.417000        1.0080           0
+   11312 WT1  7305 TIP3 H2   HT     0.417000        1.0080           0
+   11313 WT1  7312 TIP3 OH2  OT    -0.834000       15.9994           0
+   11314 WT1  7312 TIP3 H1   HT     0.417000        1.0080           0
+   11315 WT1  7312 TIP3 H2   HT     0.417000        1.0080           0
+   11316 WT1  7314 TIP3 OH2  OT    -0.834000       15.9994           0
+   11317 WT1  7314 TIP3 H1   HT     0.417000        1.0080           0
+   11318 WT1  7314 TIP3 H2   HT     0.417000        1.0080           0
+   11319 WT1  7316 TIP3 OH2  OT    -0.834000       15.9994           0
+   11320 WT1  7316 TIP3 H1   HT     0.417000        1.0080           0
+   11321 WT1  7316 TIP3 H2   HT     0.417000        1.0080           0
+   11322 WT1  7321 TIP3 OH2  OT    -0.834000       15.9994           0
+   11323 WT1  7321 TIP3 H1   HT     0.417000        1.0080           0
+   11324 WT1  7321 TIP3 H2   HT     0.417000        1.0080           0
+   11325 WT1  7331 TIP3 OH2  OT    -0.834000       15.9994           0
+   11326 WT1  7331 TIP3 H1   HT     0.417000        1.0080           0
+   11327 WT1  7331 TIP3 H2   HT     0.417000        1.0080           0
+   11328 WT1  7335 TIP3 OH2  OT    -0.834000       15.9994           0
+   11329 WT1  7335 TIP3 H1   HT     0.417000        1.0080           0
+   11330 WT1  7335 TIP3 H2   HT     0.417000        1.0080           0
+   11331 WT1  7351 TIP3 OH2  OT    -0.834000       15.9994           0
+   11332 WT1  7351 TIP3 H1   HT     0.417000        1.0080           0
+   11333 WT1  7351 TIP3 H2   HT     0.417000        1.0080           0
+   11334 WT1  7352 TIP3 OH2  OT    -0.834000       15.9994           0
+   11335 WT1  7352 TIP3 H1   HT     0.417000        1.0080           0
+   11336 WT1  7352 TIP3 H2   HT     0.417000        1.0080           0
+   11337 WT1  7355 TIP3 OH2  OT    -0.834000       15.9994           0
+   11338 WT1  7355 TIP3 H1   HT     0.417000        1.0080           0
+   11339 WT1  7355 TIP3 H2   HT     0.417000        1.0080           0
+   11340 WT1  7374 TIP3 OH2  OT    -0.834000       15.9994           0
+   11341 WT1  7374 TIP3 H1   HT     0.417000        1.0080           0
+   11342 WT1  7374 TIP3 H2   HT     0.417000        1.0080           0
+   11343 WT1  7384 TIP3 OH2  OT    -0.834000       15.9994           0
+   11344 WT1  7384 TIP3 H1   HT     0.417000        1.0080           0
+   11345 WT1  7384 TIP3 H2   HT     0.417000        1.0080           0
+   11346 WT1  7386 TIP3 OH2  OT    -0.834000       15.9994           0
+   11347 WT1  7386 TIP3 H1   HT     0.417000        1.0080           0
+   11348 WT1  7386 TIP3 H2   HT     0.417000        1.0080           0
+   11349 WT1  7395 TIP3 OH2  OT    -0.834000       15.9994           0
+   11350 WT1  7395 TIP3 H1   HT     0.417000        1.0080           0
+   11351 WT1  7395 TIP3 H2   HT     0.417000        1.0080           0
+   11352 WT1  7396 TIP3 OH2  OT    -0.834000       15.9994           0
+   11353 WT1  7396 TIP3 H1   HT     0.417000        1.0080           0
+   11354 WT1  7396 TIP3 H2   HT     0.417000        1.0080           0
+   11355 WT1  7397 TIP3 OH2  OT    -0.834000       15.9994           0
+   11356 WT1  7397 TIP3 H1   HT     0.417000        1.0080           0
+   11357 WT1  7397 TIP3 H2   HT     0.417000        1.0080           0
+   11358 WT1  7398 TIP3 OH2  OT    -0.834000       15.9994           0
+   11359 WT1  7398 TIP3 H1   HT     0.417000        1.0080           0
+   11360 WT1  7398 TIP3 H2   HT     0.417000        1.0080           0
+   11361 WT1  7400 TIP3 OH2  OT    -0.834000       15.9994           0
+   11362 WT1  7400 TIP3 H1   HT     0.417000        1.0080           0
+   11363 WT1  7400 TIP3 H2   HT     0.417000        1.0080           0
+   11364 WT1  7402 TIP3 OH2  OT    -0.834000       15.9994           0
+   11365 WT1  7402 TIP3 H1   HT     0.417000        1.0080           0
+   11366 WT1  7402 TIP3 H2   HT     0.417000        1.0080           0
+   11367 WT1  7405 TIP3 OH2  OT    -0.834000       15.9994           0
+   11368 WT1  7405 TIP3 H1   HT     0.417000        1.0080           0
+   11369 WT1  7405 TIP3 H2   HT     0.417000        1.0080           0
+   11370 WT1  7420 TIP3 OH2  OT    -0.834000       15.9994           0
+   11371 WT1  7420 TIP3 H1   HT     0.417000        1.0080           0
+   11372 WT1  7420 TIP3 H2   HT     0.417000        1.0080           0
+   11373 WT1  7425 TIP3 OH2  OT    -0.834000       15.9994           0
+   11374 WT1  7425 TIP3 H1   HT     0.417000        1.0080           0
+   11375 WT1  7425 TIP3 H2   HT     0.417000        1.0080           0
+   11376 WT1  7437 TIP3 OH2  OT    -0.834000       15.9994           0
+   11377 WT1  7437 TIP3 H1   HT     0.417000        1.0080           0
+   11378 WT1  7437 TIP3 H2   HT     0.417000        1.0080           0
+   11379 WT1  7438 TIP3 OH2  OT    -0.834000       15.9994           0
+   11380 WT1  7438 TIP3 H1   HT     0.417000        1.0080           0
+   11381 WT1  7438 TIP3 H2   HT     0.417000        1.0080           0
+   11382 WT1  7444 TIP3 OH2  OT    -0.834000       15.9994           0
+   11383 WT1  7444 TIP3 H1   HT     0.417000        1.0080           0
+   11384 WT1  7444 TIP3 H2   HT     0.417000        1.0080           0
+   11385 WT1  7446 TIP3 OH2  OT    -0.834000       15.9994           0
+   11386 WT1  7446 TIP3 H1   HT     0.417000        1.0080           0
+   11387 WT1  7446 TIP3 H2   HT     0.417000        1.0080           0
+   11388 WT1  7449 TIP3 OH2  OT    -0.834000       15.9994           0
+   11389 WT1  7449 TIP3 H1   HT     0.417000        1.0080           0
+   11390 WT1  7449 TIP3 H2   HT     0.417000        1.0080           0
+   11391 WT1  7479 TIP3 OH2  OT    -0.834000       15.9994           0
+   11392 WT1  7479 TIP3 H1   HT     0.417000        1.0080           0
+   11393 WT1  7479 TIP3 H2   HT     0.417000        1.0080           0
+   11394 WT1  7481 TIP3 OH2  OT    -0.834000       15.9994           0
+   11395 WT1  7481 TIP3 H1   HT     0.417000        1.0080           0
+   11396 WT1  7481 TIP3 H2   HT     0.417000        1.0080           0
+   11397 WT1  7488 TIP3 OH2  OT    -0.834000       15.9994           0
+   11398 WT1  7488 TIP3 H1   HT     0.417000        1.0080           0
+   11399 WT1  7488 TIP3 H2   HT     0.417000        1.0080           0
+   11400 WT1  7501 TIP3 OH2  OT    -0.834000       15.9994           0
+   11401 WT1  7501 TIP3 H1   HT     0.417000        1.0080           0
+   11402 WT1  7501 TIP3 H2   HT     0.417000        1.0080           0
+   11403 WT1  7510 TIP3 OH2  OT    -0.834000       15.9994           0
+   11404 WT1  7510 TIP3 H1   HT     0.417000        1.0080           0
+   11405 WT1  7510 TIP3 H2   HT     0.417000        1.0080           0
+   11406 WT1  7525 TIP3 OH2  OT    -0.834000       15.9994           0
+   11407 WT1  7525 TIP3 H1   HT     0.417000        1.0080           0
+   11408 WT1  7525 TIP3 H2   HT     0.417000        1.0080           0
+   11409 WT1  7532 TIP3 OH2  OT    -0.834000       15.9994           0
+   11410 WT1  7532 TIP3 H1   HT     0.417000        1.0080           0
+   11411 WT1  7532 TIP3 H2   HT     0.417000        1.0080           0
+   11412 WT1  7543 TIP3 OH2  OT    -0.834000       15.9994           0
+   11413 WT1  7543 TIP3 H1   HT     0.417000        1.0080           0
+   11414 WT1  7543 TIP3 H2   HT     0.417000        1.0080           0
+   11415 WT1  7546 TIP3 OH2  OT    -0.834000       15.9994           0
+   11416 WT1  7546 TIP3 H1   HT     0.417000        1.0080           0
+   11417 WT1  7546 TIP3 H2   HT     0.417000        1.0080           0
+   11418 WT1  7557 TIP3 OH2  OT    -0.834000       15.9994           0
+   11419 WT1  7557 TIP3 H1   HT     0.417000        1.0080           0
+   11420 WT1  7557 TIP3 H2   HT     0.417000        1.0080           0
+   11421 WT1  7563 TIP3 OH2  OT    -0.834000       15.9994           0
+   11422 WT1  7563 TIP3 H1   HT     0.417000        1.0080           0
+   11423 WT1  7563 TIP3 H2   HT     0.417000        1.0080           0
+   11424 WT1  7567 TIP3 OH2  OT    -0.834000       15.9994           0
+   11425 WT1  7567 TIP3 H1   HT     0.417000        1.0080           0
+   11426 WT1  7567 TIP3 H2   HT     0.417000        1.0080           0
+   11427 WT1  7568 TIP3 OH2  OT    -0.834000       15.9994           0
+   11428 WT1  7568 TIP3 H1   HT     0.417000        1.0080           0
+   11429 WT1  7568 TIP3 H2   HT     0.417000        1.0080           0
+   11430 WT1  7572 TIP3 OH2  OT    -0.834000       15.9994           0
+   11431 WT1  7572 TIP3 H1   HT     0.417000        1.0080           0
+   11432 WT1  7572 TIP3 H2   HT     0.417000        1.0080           0
+   11433 WT1  7576 TIP3 OH2  OT    -0.834000       15.9994           0
+   11434 WT1  7576 TIP3 H1   HT     0.417000        1.0080           0
+   11435 WT1  7576 TIP3 H2   HT     0.417000        1.0080           0
+   11436 WT1  7592 TIP3 OH2  OT    -0.834000       15.9994           0
+   11437 WT1  7592 TIP3 H1   HT     0.417000        1.0080           0
+   11438 WT1  7592 TIP3 H2   HT     0.417000        1.0080           0
+   11439 WT1  7597 TIP3 OH2  OT    -0.834000       15.9994           0
+   11440 WT1  7597 TIP3 H1   HT     0.417000        1.0080           0
+   11441 WT1  7597 TIP3 H2   HT     0.417000        1.0080           0
+   11442 WT1  7603 TIP3 OH2  OT    -0.834000       15.9994           0
+   11443 WT1  7603 TIP3 H1   HT     0.417000        1.0080           0
+   11444 WT1  7603 TIP3 H2   HT     0.417000        1.0080           0
+   11445 WT1  7605 TIP3 OH2  OT    -0.834000       15.9994           0
+   11446 WT1  7605 TIP3 H1   HT     0.417000        1.0080           0
+   11447 WT1  7605 TIP3 H2   HT     0.417000        1.0080           0
+   11448 WT1  7612 TIP3 OH2  OT    -0.834000       15.9994           0
+   11449 WT1  7612 TIP3 H1   HT     0.417000        1.0080           0
+   11450 WT1  7612 TIP3 H2   HT     0.417000        1.0080           0
+   11451 WT1  7617 TIP3 OH2  OT    -0.834000       15.9994           0
+   11452 WT1  7617 TIP3 H1   HT     0.417000        1.0080           0
+   11453 WT1  7617 TIP3 H2   HT     0.417000        1.0080           0
+   11454 WT1  7630 TIP3 OH2  OT    -0.834000       15.9994           0
+   11455 WT1  7630 TIP3 H1   HT     0.417000        1.0080           0
+   11456 WT1  7630 TIP3 H2   HT     0.417000        1.0080           0
+   11457 WT1  7631 TIP3 OH2  OT    -0.834000       15.9994           0
+   11458 WT1  7631 TIP3 H1   HT     0.417000        1.0080           0
+   11459 WT1  7631 TIP3 H2   HT     0.417000        1.0080           0
+   11460 WT1  7634 TIP3 OH2  OT    -0.834000       15.9994           0
+   11461 WT1  7634 TIP3 H1   HT     0.417000        1.0080           0
+   11462 WT1  7634 TIP3 H2   HT     0.417000        1.0080           0
+   11463 WT1  7638 TIP3 OH2  OT    -0.834000       15.9994           0
+   11464 WT1  7638 TIP3 H1   HT     0.417000        1.0080           0
+   11465 WT1  7638 TIP3 H2   HT     0.417000        1.0080           0
+   11466 WT1  7643 TIP3 OH2  OT    -0.834000       15.9994           0
+   11467 WT1  7643 TIP3 H1   HT     0.417000        1.0080           0
+   11468 WT1  7643 TIP3 H2   HT     0.417000        1.0080           0
+   11469 WT1  7647 TIP3 OH2  OT    -0.834000       15.9994           0
+   11470 WT1  7647 TIP3 H1   HT     0.417000        1.0080           0
+   11471 WT1  7647 TIP3 H2   HT     0.417000        1.0080           0
+   11472 WT1  7650 TIP3 OH2  OT    -0.834000       15.9994           0
+   11473 WT1  7650 TIP3 H1   HT     0.417000        1.0080           0
+   11474 WT1  7650 TIP3 H2   HT     0.417000        1.0080           0
+   11475 WT1  7661 TIP3 OH2  OT    -0.834000       15.9994           0
+   11476 WT1  7661 TIP3 H1   HT     0.417000        1.0080           0
+   11477 WT1  7661 TIP3 H2   HT     0.417000        1.0080           0
+   11478 WT1  7668 TIP3 OH2  OT    -0.834000       15.9994           0
+   11479 WT1  7668 TIP3 H1   HT     0.417000        1.0080           0
+   11480 WT1  7668 TIP3 H2   HT     0.417000        1.0080           0
+   11481 WT1  7675 TIP3 OH2  OT    -0.834000       15.9994           0
+   11482 WT1  7675 TIP3 H1   HT     0.417000        1.0080           0
+   11483 WT1  7675 TIP3 H2   HT     0.417000        1.0080           0
+   11484 WT1  7676 TIP3 OH2  OT    -0.834000       15.9994           0
+   11485 WT1  7676 TIP3 H1   HT     0.417000        1.0080           0
+   11486 WT1  7676 TIP3 H2   HT     0.417000        1.0080           0
+   11487 WT1  7689 TIP3 OH2  OT    -0.834000       15.9994           0
+   11488 WT1  7689 TIP3 H1   HT     0.417000        1.0080           0
+   11489 WT1  7689 TIP3 H2   HT     0.417000        1.0080           0
+   11490 WT1  7690 TIP3 OH2  OT    -0.834000       15.9994           0
+   11491 WT1  7690 TIP3 H1   HT     0.417000        1.0080           0
+   11492 WT1  7690 TIP3 H2   HT     0.417000        1.0080           0
+   11493 WT1  7692 TIP3 OH2  OT    -0.834000       15.9994           0
+   11494 WT1  7692 TIP3 H1   HT     0.417000        1.0080           0
+   11495 WT1  7692 TIP3 H2   HT     0.417000        1.0080           0
+   11496 WT1  7698 TIP3 OH2  OT    -0.834000       15.9994           0
+   11497 WT1  7698 TIP3 H1   HT     0.417000        1.0080           0
+   11498 WT1  7698 TIP3 H2   HT     0.417000        1.0080           0
+   11499 WT1  7702 TIP3 OH2  OT    -0.834000       15.9994           0
+   11500 WT1  7702 TIP3 H1   HT     0.417000        1.0080           0
+   11501 WT1  7702 TIP3 H2   HT     0.417000        1.0080           0
+   11502 WT1  7707 TIP3 OH2  OT    -0.834000       15.9994           0
+   11503 WT1  7707 TIP3 H1   HT     0.417000        1.0080           0
+   11504 WT1  7707 TIP3 H2   HT     0.417000        1.0080           0
+   11505 WT1  7711 TIP3 OH2  OT    -0.834000       15.9994           0
+   11506 WT1  7711 TIP3 H1   HT     0.417000        1.0080           0
+   11507 WT1  7711 TIP3 H2   HT     0.417000        1.0080           0
+   11508 WT1  7712 TIP3 OH2  OT    -0.834000       15.9994           0
+   11509 WT1  7712 TIP3 H1   HT     0.417000        1.0080           0
+   11510 WT1  7712 TIP3 H2   HT     0.417000        1.0080           0
+   11511 WT1  7714 TIP3 OH2  OT    -0.834000       15.9994           0
+   11512 WT1  7714 TIP3 H1   HT     0.417000        1.0080           0
+   11513 WT1  7714 TIP3 H2   HT     0.417000        1.0080           0
+   11514 WT1  7715 TIP3 OH2  OT    -0.834000       15.9994           0
+   11515 WT1  7715 TIP3 H1   HT     0.417000        1.0080           0
+   11516 WT1  7715 TIP3 H2   HT     0.417000        1.0080           0
+   11517 WT1  7716 TIP3 OH2  OT    -0.834000       15.9994           0
+   11518 WT1  7716 TIP3 H1   HT     0.417000        1.0080           0
+   11519 WT1  7716 TIP3 H2   HT     0.417000        1.0080           0
+   11520 WT1  7736 TIP3 OH2  OT    -0.834000       15.9994           0
+   11521 WT1  7736 TIP3 H1   HT     0.417000        1.0080           0
+   11522 WT1  7736 TIP3 H2   HT     0.417000        1.0080           0
+   11523 WT1  7739 TIP3 OH2  OT    -0.834000       15.9994           0
+   11524 WT1  7739 TIP3 H1   HT     0.417000        1.0080           0
+   11525 WT1  7739 TIP3 H2   HT     0.417000        1.0080           0
+   11526 WT1  7748 TIP3 OH2  OT    -0.834000       15.9994           0
+   11527 WT1  7748 TIP3 H1   HT     0.417000        1.0080           0
+   11528 WT1  7748 TIP3 H2   HT     0.417000        1.0080           0
+   11529 WT1  7750 TIP3 OH2  OT    -0.834000       15.9994           0
+   11530 WT1  7750 TIP3 H1   HT     0.417000        1.0080           0
+   11531 WT1  7750 TIP3 H2   HT     0.417000        1.0080           0
+   11532 WT1  7754 TIP3 OH2  OT    -0.834000       15.9994           0
+   11533 WT1  7754 TIP3 H1   HT     0.417000        1.0080           0
+   11534 WT1  7754 TIP3 H2   HT     0.417000        1.0080           0
+   11535 WT1  7755 TIP3 OH2  OT    -0.834000       15.9994           0
+   11536 WT1  7755 TIP3 H1   HT     0.417000        1.0080           0
+   11537 WT1  7755 TIP3 H2   HT     0.417000        1.0080           0
+   11538 WT1  7756 TIP3 OH2  OT    -0.834000       15.9994           0
+   11539 WT1  7756 TIP3 H1   HT     0.417000        1.0080           0
+   11540 WT1  7756 TIP3 H2   HT     0.417000        1.0080           0
+   11541 WT1  7762 TIP3 OH2  OT    -0.834000       15.9994           0
+   11542 WT1  7762 TIP3 H1   HT     0.417000        1.0080           0
+   11543 WT1  7762 TIP3 H2   HT     0.417000        1.0080           0
+   11544 WT1  7773 TIP3 OH2  OT    -0.834000       15.9994           0
+   11545 WT1  7773 TIP3 H1   HT     0.417000        1.0080           0
+   11546 WT1  7773 TIP3 H2   HT     0.417000        1.0080           0
+   11547 WT1  7784 TIP3 OH2  OT    -0.834000       15.9994           0
+   11548 WT1  7784 TIP3 H1   HT     0.417000        1.0080           0
+   11549 WT1  7784 TIP3 H2   HT     0.417000        1.0080           0
+   11550 WT1  7798 TIP3 OH2  OT    -0.834000       15.9994           0
+   11551 WT1  7798 TIP3 H1   HT     0.417000        1.0080           0
+   11552 WT1  7798 TIP3 H2   HT     0.417000        1.0080           0
+   11553 WT1  7818 TIP3 OH2  OT    -0.834000       15.9994           0
+   11554 WT1  7818 TIP3 H1   HT     0.417000        1.0080           0
+   11555 WT1  7818 TIP3 H2   HT     0.417000        1.0080           0
+   11556 WT1  7825 TIP3 OH2  OT    -0.834000       15.9994           0
+   11557 WT1  7825 TIP3 H1   HT     0.417000        1.0080           0
+   11558 WT1  7825 TIP3 H2   HT     0.417000        1.0080           0
+   11559 WT1  7831 TIP3 OH2  OT    -0.834000       15.9994           0
+   11560 WT1  7831 TIP3 H1   HT     0.417000        1.0080           0
+   11561 WT1  7831 TIP3 H2   HT     0.417000        1.0080           0
+   11562 WT1  7833 TIP3 OH2  OT    -0.834000       15.9994           0
+   11563 WT1  7833 TIP3 H1   HT     0.417000        1.0080           0
+   11564 WT1  7833 TIP3 H2   HT     0.417000        1.0080           0
+   11565 WT1  7846 TIP3 OH2  OT    -0.834000       15.9994           0
+   11566 WT1  7846 TIP3 H1   HT     0.417000        1.0080           0
+   11567 WT1  7846 TIP3 H2   HT     0.417000        1.0080           0
+   11568 WT1  7859 TIP3 OH2  OT    -0.834000       15.9994           0
+   11569 WT1  7859 TIP3 H1   HT     0.417000        1.0080           0
+   11570 WT1  7859 TIP3 H2   HT     0.417000        1.0080           0
+   11571 WT1  7860 TIP3 OH2  OT    -0.834000       15.9994           0
+   11572 WT1  7860 TIP3 H1   HT     0.417000        1.0080           0
+   11573 WT1  7860 TIP3 H2   HT     0.417000        1.0080           0
+   11574 WT1  7873 TIP3 OH2  OT    -0.834000       15.9994           0
+   11575 WT1  7873 TIP3 H1   HT     0.417000        1.0080           0
+   11576 WT1  7873 TIP3 H2   HT     0.417000        1.0080           0
+   11577 WT1  7888 TIP3 OH2  OT    -0.834000       15.9994           0
+   11578 WT1  7888 TIP3 H1   HT     0.417000        1.0080           0
+   11579 WT1  7888 TIP3 H2   HT     0.417000        1.0080           0
+   11580 WT1  7904 TIP3 OH2  OT    -0.834000       15.9994           0
+   11581 WT1  7904 TIP3 H1   HT     0.417000        1.0080           0
+   11582 WT1  7904 TIP3 H2   HT     0.417000        1.0080           0
+   11583 WT1  7905 TIP3 OH2  OT    -0.834000       15.9994           0
+   11584 WT1  7905 TIP3 H1   HT     0.417000        1.0080           0
+   11585 WT1  7905 TIP3 H2   HT     0.417000        1.0080           0
+   11586 WT1  7920 TIP3 OH2  OT    -0.834000       15.9994           0
+   11587 WT1  7920 TIP3 H1   HT     0.417000        1.0080           0
+   11588 WT1  7920 TIP3 H2   HT     0.417000        1.0080           0
+   11589 WT1  7922 TIP3 OH2  OT    -0.834000       15.9994           0
+   11590 WT1  7922 TIP3 H1   HT     0.417000        1.0080           0
+   11591 WT1  7922 TIP3 H2   HT     0.417000        1.0080           0
+   11592 WT1  7925 TIP3 OH2  OT    -0.834000       15.9994           0
+   11593 WT1  7925 TIP3 H1   HT     0.417000        1.0080           0
+   11594 WT1  7925 TIP3 H2   HT     0.417000        1.0080           0
+   11595 WT1  7944 TIP3 OH2  OT    -0.834000       15.9994           0
+   11596 WT1  7944 TIP3 H1   HT     0.417000        1.0080           0
+   11597 WT1  7944 TIP3 H2   HT     0.417000        1.0080           0
+   11598 WT1  7945 TIP3 OH2  OT    -0.834000       15.9994           0
+   11599 WT1  7945 TIP3 H1   HT     0.417000        1.0080           0
+   11600 WT1  7945 TIP3 H2   HT     0.417000        1.0080           0
+   11601 WT1  7951 TIP3 OH2  OT    -0.834000       15.9994           0
+   11602 WT1  7951 TIP3 H1   HT     0.417000        1.0080           0
+   11603 WT1  7951 TIP3 H2   HT     0.417000        1.0080           0
+   11604 WT1  7959 TIP3 OH2  OT    -0.834000       15.9994           0
+   11605 WT1  7959 TIP3 H1   HT     0.417000        1.0080           0
+   11606 WT1  7959 TIP3 H2   HT     0.417000        1.0080           0
+   11607 WT1  7964 TIP3 OH2  OT    -0.834000       15.9994           0
+   11608 WT1  7964 TIP3 H1   HT     0.417000        1.0080           0
+   11609 WT1  7964 TIP3 H2   HT     0.417000        1.0080           0
+   11610 WT1  7979 TIP3 OH2  OT    -0.834000       15.9994           0
+   11611 WT1  7979 TIP3 H1   HT     0.417000        1.0080           0
+   11612 WT1  7979 TIP3 H2   HT     0.417000        1.0080           0
+   11613 WT1  7985 TIP3 OH2  OT    -0.834000       15.9994           0
+   11614 WT1  7985 TIP3 H1   HT     0.417000        1.0080           0
+   11615 WT1  7985 TIP3 H2   HT     0.417000        1.0080           0
+   11616 WT1  7988 TIP3 OH2  OT    -0.834000       15.9994           0
+   11617 WT1  7988 TIP3 H1   HT     0.417000        1.0080           0
+   11618 WT1  7988 TIP3 H2   HT     0.417000        1.0080           0
+   11619 WT1  8000 TIP3 OH2  OT    -0.834000       15.9994           0
+   11620 WT1  8000 TIP3 H1   HT     0.417000        1.0080           0
+   11621 WT1  8000 TIP3 H2   HT     0.417000        1.0080           0
+   11622 WT1  8014 TIP3 OH2  OT    -0.834000       15.9994           0
+   11623 WT1  8014 TIP3 H1   HT     0.417000        1.0080           0
+   11624 WT1  8014 TIP3 H2   HT     0.417000        1.0080           0
+   11625 WT1  8023 TIP3 OH2  OT    -0.834000       15.9994           0
+   11626 WT1  8023 TIP3 H1   HT     0.417000        1.0080           0
+   11627 WT1  8023 TIP3 H2   HT     0.417000        1.0080           0
+   11628 WT1  8024 TIP3 OH2  OT    -0.834000       15.9994           0
+   11629 WT1  8024 TIP3 H1   HT     0.417000        1.0080           0
+   11630 WT1  8024 TIP3 H2   HT     0.417000        1.0080           0
+   11631 WT1  8029 TIP3 OH2  OT    -0.834000       15.9994           0
+   11632 WT1  8029 TIP3 H1   HT     0.417000        1.0080           0
+   11633 WT1  8029 TIP3 H2   HT     0.417000        1.0080           0
+   11634 WT1  8030 TIP3 OH2  OT    -0.834000       15.9994           0
+   11635 WT1  8030 TIP3 H1   HT     0.417000        1.0080           0
+   11636 WT1  8030 TIP3 H2   HT     0.417000        1.0080           0
+   11637 WT1  8034 TIP3 OH2  OT    -0.834000       15.9994           0
+   11638 WT1  8034 TIP3 H1   HT     0.417000        1.0080           0
+   11639 WT1  8034 TIP3 H2   HT     0.417000        1.0080           0
+   11640 WT1  8046 TIP3 OH2  OT    -0.834000       15.9994           0
+   11641 WT1  8046 TIP3 H1   HT     0.417000        1.0080           0
+   11642 WT1  8046 TIP3 H2   HT     0.417000        1.0080           0
+   11643 WT1  8055 TIP3 OH2  OT    -0.834000       15.9994           0
+   11644 WT1  8055 TIP3 H1   HT     0.417000        1.0080           0
+   11645 WT1  8055 TIP3 H2   HT     0.417000        1.0080           0
+   11646 WT1  8064 TIP3 OH2  OT    -0.834000       15.9994           0
+   11647 WT1  8064 TIP3 H1   HT     0.417000        1.0080           0
+   11648 WT1  8064 TIP3 H2   HT     0.417000        1.0080           0
+   11649 WT1  8068 TIP3 OH2  OT    -0.834000       15.9994           0
+   11650 WT1  8068 TIP3 H1   HT     0.417000        1.0080           0
+   11651 WT1  8068 TIP3 H2   HT     0.417000        1.0080           0
+   11652 WT1  8070 TIP3 OH2  OT    -0.834000       15.9994           0
+   11653 WT1  8070 TIP3 H1   HT     0.417000        1.0080           0
+   11654 WT1  8070 TIP3 H2   HT     0.417000        1.0080           0
+   11655 WT1  8073 TIP3 OH2  OT    -0.834000       15.9994           0
+   11656 WT1  8073 TIP3 H1   HT     0.417000        1.0080           0
+   11657 WT1  8073 TIP3 H2   HT     0.417000        1.0080           0
+   11658 WT1  8076 TIP3 OH2  OT    -0.834000       15.9994           0
+   11659 WT1  8076 TIP3 H1   HT     0.417000        1.0080           0
+   11660 WT1  8076 TIP3 H2   HT     0.417000        1.0080           0
+   11661 WT1  8087 TIP3 OH2  OT    -0.834000       15.9994           0
+   11662 WT1  8087 TIP3 H1   HT     0.417000        1.0080           0
+   11663 WT1  8087 TIP3 H2   HT     0.417000        1.0080           0
+   11664 WT1  8091 TIP3 OH2  OT    -0.834000       15.9994           0
+   11665 WT1  8091 TIP3 H1   HT     0.417000        1.0080           0
+   11666 WT1  8091 TIP3 H2   HT     0.417000        1.0080           0
+   11667 WT1  8094 TIP3 OH2  OT    -0.834000       15.9994           0
+   11668 WT1  8094 TIP3 H1   HT     0.417000        1.0080           0
+   11669 WT1  8094 TIP3 H2   HT     0.417000        1.0080           0
+   11670 WT1  8097 TIP3 OH2  OT    -0.834000       15.9994           0
+   11671 WT1  8097 TIP3 H1   HT     0.417000        1.0080           0
+   11672 WT1  8097 TIP3 H2   HT     0.417000        1.0080           0
+   11673 WT1  8107 TIP3 OH2  OT    -0.834000       15.9994           0
+   11674 WT1  8107 TIP3 H1   HT     0.417000        1.0080           0
+   11675 WT1  8107 TIP3 H2   HT     0.417000        1.0080           0
+   11676 WT1  8109 TIP3 OH2  OT    -0.834000       15.9994           0
+   11677 WT1  8109 TIP3 H1   HT     0.417000        1.0080           0
+   11678 WT1  8109 TIP3 H2   HT     0.417000        1.0080           0
+   11679 WT1  8113 TIP3 OH2  OT    -0.834000       15.9994           0
+   11680 WT1  8113 TIP3 H1   HT     0.417000        1.0080           0
+   11681 WT1  8113 TIP3 H2   HT     0.417000        1.0080           0
+   11682 WT1  8133 TIP3 OH2  OT    -0.834000       15.9994           0
+   11683 WT1  8133 TIP3 H1   HT     0.417000        1.0080           0
+   11684 WT1  8133 TIP3 H2   HT     0.417000        1.0080           0
+   11685 WT1  8136 TIP3 OH2  OT    -0.834000       15.9994           0
+   11686 WT1  8136 TIP3 H1   HT     0.417000        1.0080           0
+   11687 WT1  8136 TIP3 H2   HT     0.417000        1.0080           0
+   11688 WT1  8140 TIP3 OH2  OT    -0.834000       15.9994           0
+   11689 WT1  8140 TIP3 H1   HT     0.417000        1.0080           0
+   11690 WT1  8140 TIP3 H2   HT     0.417000        1.0080           0
+   11691 WT1  8173 TIP3 OH2  OT    -0.834000       15.9994           0
+   11692 WT1  8173 TIP3 H1   HT     0.417000        1.0080           0
+   11693 WT1  8173 TIP3 H2   HT     0.417000        1.0080           0
+   11694 WT1  8174 TIP3 OH2  OT    -0.834000       15.9994           0
+   11695 WT1  8174 TIP3 H1   HT     0.417000        1.0080           0
+   11696 WT1  8174 TIP3 H2   HT     0.417000        1.0080           0
+   11697 WT1  8176 TIP3 OH2  OT    -0.834000       15.9994           0
+   11698 WT1  8176 TIP3 H1   HT     0.417000        1.0080           0
+   11699 WT1  8176 TIP3 H2   HT     0.417000        1.0080           0
+   11700 WT1  8181 TIP3 OH2  OT    -0.834000       15.9994           0
+   11701 WT1  8181 TIP3 H1   HT     0.417000        1.0080           0
+   11702 WT1  8181 TIP3 H2   HT     0.417000        1.0080           0
+   11703 WT1  8185 TIP3 OH2  OT    -0.834000       15.9994           0
+   11704 WT1  8185 TIP3 H1   HT     0.417000        1.0080           0
+   11705 WT1  8185 TIP3 H2   HT     0.417000        1.0080           0
+   11706 WT1  8193 TIP3 OH2  OT    -0.834000       15.9994           0
+   11707 WT1  8193 TIP3 H1   HT     0.417000        1.0080           0
+   11708 WT1  8193 TIP3 H2   HT     0.417000        1.0080           0
+   11709 WT1  8201 TIP3 OH2  OT    -0.834000       15.9994           0
+   11710 WT1  8201 TIP3 H1   HT     0.417000        1.0080           0
+   11711 WT1  8201 TIP3 H2   HT     0.417000        1.0080           0
+   11712 WT1  8202 TIP3 OH2  OT    -0.834000       15.9994           0
+   11713 WT1  8202 TIP3 H1   HT     0.417000        1.0080           0
+   11714 WT1  8202 TIP3 H2   HT     0.417000        1.0080           0
+   11715 WT1  8206 TIP3 OH2  OT    -0.834000       15.9994           0
+   11716 WT1  8206 TIP3 H1   HT     0.417000        1.0080           0
+   11717 WT1  8206 TIP3 H2   HT     0.417000        1.0080           0
+   11718 WT1  8212 TIP3 OH2  OT    -0.834000       15.9994           0
+   11719 WT1  8212 TIP3 H1   HT     0.417000        1.0080           0
+   11720 WT1  8212 TIP3 H2   HT     0.417000        1.0080           0
+   11721 WT1  8215 TIP3 OH2  OT    -0.834000       15.9994           0
+   11722 WT1  8215 TIP3 H1   HT     0.417000        1.0080           0
+   11723 WT1  8215 TIP3 H2   HT     0.417000        1.0080           0
+   11724 WT1  8218 TIP3 OH2  OT    -0.834000       15.9994           0
+   11725 WT1  8218 TIP3 H1   HT     0.417000        1.0080           0
+   11726 WT1  8218 TIP3 H2   HT     0.417000        1.0080           0
+   11727 WT1  8222 TIP3 OH2  OT    -0.834000       15.9994           0
+   11728 WT1  8222 TIP3 H1   HT     0.417000        1.0080           0
+   11729 WT1  8222 TIP3 H2   HT     0.417000        1.0080           0
+   11730 WT1  8229 TIP3 OH2  OT    -0.834000       15.9994           0
+   11731 WT1  8229 TIP3 H1   HT     0.417000        1.0080           0
+   11732 WT1  8229 TIP3 H2   HT     0.417000        1.0080           0
+   11733 WT1  8241 TIP3 OH2  OT    -0.834000       15.9994           0
+   11734 WT1  8241 TIP3 H1   HT     0.417000        1.0080           0
+   11735 WT1  8241 TIP3 H2   HT     0.417000        1.0080           0
+   11736 WT1  8243 TIP3 OH2  OT    -0.834000       15.9994           0
+   11737 WT1  8243 TIP3 H1   HT     0.417000        1.0080           0
+   11738 WT1  8243 TIP3 H2   HT     0.417000        1.0080           0
+   11739 WT1  8260 TIP3 OH2  OT    -0.834000       15.9994           0
+   11740 WT1  8260 TIP3 H1   HT     0.417000        1.0080           0
+   11741 WT1  8260 TIP3 H2   HT     0.417000        1.0080           0
+   11742 WT1  8262 TIP3 OH2  OT    -0.834000       15.9994           0
+   11743 WT1  8262 TIP3 H1   HT     0.417000        1.0080           0
+   11744 WT1  8262 TIP3 H2   HT     0.417000        1.0080           0
+   11745 WT1  8263 TIP3 OH2  OT    -0.834000       15.9994           0
+   11746 WT1  8263 TIP3 H1   HT     0.417000        1.0080           0
+   11747 WT1  8263 TIP3 H2   HT     0.417000        1.0080           0
+   11748 WT1  8264 TIP3 OH2  OT    -0.834000       15.9994           0
+   11749 WT1  8264 TIP3 H1   HT     0.417000        1.0080           0
+   11750 WT1  8264 TIP3 H2   HT     0.417000        1.0080           0
+   11751 WT1  8265 TIP3 OH2  OT    -0.834000       15.9994           0
+   11752 WT1  8265 TIP3 H1   HT     0.417000        1.0080           0
+   11753 WT1  8265 TIP3 H2   HT     0.417000        1.0080           0
+   11754 WT1  8266 TIP3 OH2  OT    -0.834000       15.9994           0
+   11755 WT1  8266 TIP3 H1   HT     0.417000        1.0080           0
+   11756 WT1  8266 TIP3 H2   HT     0.417000        1.0080           0
+   11757 WT1  8278 TIP3 OH2  OT    -0.834000       15.9994           0
+   11758 WT1  8278 TIP3 H1   HT     0.417000        1.0080           0
+   11759 WT1  8278 TIP3 H2   HT     0.417000        1.0080           0
+   11760 WT1  8284 TIP3 OH2  OT    -0.834000       15.9994           0
+   11761 WT1  8284 TIP3 H1   HT     0.417000        1.0080           0
+   11762 WT1  8284 TIP3 H2   HT     0.417000        1.0080           0
+   11763 WT1  8289 TIP3 OH2  OT    -0.834000       15.9994           0
+   11764 WT1  8289 TIP3 H1   HT     0.417000        1.0080           0
+   11765 WT1  8289 TIP3 H2   HT     0.417000        1.0080           0
+   11766 WT1  8290 TIP3 OH2  OT    -0.834000       15.9994           0
+   11767 WT1  8290 TIP3 H1   HT     0.417000        1.0080           0
+   11768 WT1  8290 TIP3 H2   HT     0.417000        1.0080           0
+   11769 WT1  8305 TIP3 OH2  OT    -0.834000       15.9994           0
+   11770 WT1  8305 TIP3 H1   HT     0.417000        1.0080           0
+   11771 WT1  8305 TIP3 H2   HT     0.417000        1.0080           0
+   11772 WT1  8308 TIP3 OH2  OT    -0.834000       15.9994           0
+   11773 WT1  8308 TIP3 H1   HT     0.417000        1.0080           0
+   11774 WT1  8308 TIP3 H2   HT     0.417000        1.0080           0
+   11775 WT1  8309 TIP3 OH2  OT    -0.834000       15.9994           0
+   11776 WT1  8309 TIP3 H1   HT     0.417000        1.0080           0
+   11777 WT1  8309 TIP3 H2   HT     0.417000        1.0080           0
+   11778 WT1  8313 TIP3 OH2  OT    -0.834000       15.9994           0
+   11779 WT1  8313 TIP3 H1   HT     0.417000        1.0080           0
+   11780 WT1  8313 TIP3 H2   HT     0.417000        1.0080           0
+   11781 WT1  8318 TIP3 OH2  OT    -0.834000       15.9994           0
+   11782 WT1  8318 TIP3 H1   HT     0.417000        1.0080           0
+   11783 WT1  8318 TIP3 H2   HT     0.417000        1.0080           0
+   11784 WT1  8326 TIP3 OH2  OT    -0.834000       15.9994           0
+   11785 WT1  8326 TIP3 H1   HT     0.417000        1.0080           0
+   11786 WT1  8326 TIP3 H2   HT     0.417000        1.0080           0
+   11787 WT1  8328 TIP3 OH2  OT    -0.834000       15.9994           0
+   11788 WT1  8328 TIP3 H1   HT     0.417000        1.0080           0
+   11789 WT1  8328 TIP3 H2   HT     0.417000        1.0080           0
+   11790 WT1  8333 TIP3 OH2  OT    -0.834000       15.9994           0
+   11791 WT1  8333 TIP3 H1   HT     0.417000        1.0080           0
+   11792 WT1  8333 TIP3 H2   HT     0.417000        1.0080           0
+   11793 WT1  8340 TIP3 OH2  OT    -0.834000       15.9994           0
+   11794 WT1  8340 TIP3 H1   HT     0.417000        1.0080           0
+   11795 WT1  8340 TIP3 H2   HT     0.417000        1.0080           0
+   11796 WT1  8342 TIP3 OH2  OT    -0.834000       15.9994           0
+   11797 WT1  8342 TIP3 H1   HT     0.417000        1.0080           0
+   11798 WT1  8342 TIP3 H2   HT     0.417000        1.0080           0
+   11799 WT1  8345 TIP3 OH2  OT    -0.834000       15.9994           0
+   11800 WT1  8345 TIP3 H1   HT     0.417000        1.0080           0
+   11801 WT1  8345 TIP3 H2   HT     0.417000        1.0080           0
+   11802 WT1  8350 TIP3 OH2  OT    -0.834000       15.9994           0
+   11803 WT1  8350 TIP3 H1   HT     0.417000        1.0080           0
+   11804 WT1  8350 TIP3 H2   HT     0.417000        1.0080           0
+   11805 WT1  8351 TIP3 OH2  OT    -0.834000       15.9994           0
+   11806 WT1  8351 TIP3 H1   HT     0.417000        1.0080           0
+   11807 WT1  8351 TIP3 H2   HT     0.417000        1.0080           0
+   11808 WT1  8352 TIP3 OH2  OT    -0.834000       15.9994           0
+   11809 WT1  8352 TIP3 H1   HT     0.417000        1.0080           0
+   11810 WT1  8352 TIP3 H2   HT     0.417000        1.0080           0
+   11811 WT1  8364 TIP3 OH2  OT    -0.834000       15.9994           0
+   11812 WT1  8364 TIP3 H1   HT     0.417000        1.0080           0
+   11813 WT1  8364 TIP3 H2   HT     0.417000        1.0080           0
+   11814 WT1  8366 TIP3 OH2  OT    -0.834000       15.9994           0
+   11815 WT1  8366 TIP3 H1   HT     0.417000        1.0080           0
+   11816 WT1  8366 TIP3 H2   HT     0.417000        1.0080           0
+   11817 WT1  8368 TIP3 OH2  OT    -0.834000       15.9994           0
+   11818 WT1  8368 TIP3 H1   HT     0.417000        1.0080           0
+   11819 WT1  8368 TIP3 H2   HT     0.417000        1.0080           0
+   11820 WT1  8370 TIP3 OH2  OT    -0.834000       15.9994           0
+   11821 WT1  8370 TIP3 H1   HT     0.417000        1.0080           0
+   11822 WT1  8370 TIP3 H2   HT     0.417000        1.0080           0
+   11823 WT1  8387 TIP3 OH2  OT    -0.834000       15.9994           0
+   11824 WT1  8387 TIP3 H1   HT     0.417000        1.0080           0
+   11825 WT1  8387 TIP3 H2   HT     0.417000        1.0080           0
+   11826 WT1  8393 TIP3 OH2  OT    -0.834000       15.9994           0
+   11827 WT1  8393 TIP3 H1   HT     0.417000        1.0080           0
+   11828 WT1  8393 TIP3 H2   HT     0.417000        1.0080           0
+   11829 WT1  8394 TIP3 OH2  OT    -0.834000       15.9994           0
+   11830 WT1  8394 TIP3 H1   HT     0.417000        1.0080           0
+   11831 WT1  8394 TIP3 H2   HT     0.417000        1.0080           0
+   11832 WT1  8403 TIP3 OH2  OT    -0.834000       15.9994           0
+   11833 WT1  8403 TIP3 H1   HT     0.417000        1.0080           0
+   11834 WT1  8403 TIP3 H2   HT     0.417000        1.0080           0
+   11835 WT1  8408 TIP3 OH2  OT    -0.834000       15.9994           0
+   11836 WT1  8408 TIP3 H1   HT     0.417000        1.0080           0
+   11837 WT1  8408 TIP3 H2   HT     0.417000        1.0080           0
+   11838 WT1  8409 TIP3 OH2  OT    -0.834000       15.9994           0
+   11839 WT1  8409 TIP3 H1   HT     0.417000        1.0080           0
+   11840 WT1  8409 TIP3 H2   HT     0.417000        1.0080           0
+   11841 WT1  8411 TIP3 OH2  OT    -0.834000       15.9994           0
+   11842 WT1  8411 TIP3 H1   HT     0.417000        1.0080           0
+   11843 WT1  8411 TIP3 H2   HT     0.417000        1.0080           0
+   11844 WT1  8412 TIP3 OH2  OT    -0.834000       15.9994           0
+   11845 WT1  8412 TIP3 H1   HT     0.417000        1.0080           0
+   11846 WT1  8412 TIP3 H2   HT     0.417000        1.0080           0
+   11847 WT1  8414 TIP3 OH2  OT    -0.834000       15.9994           0
+   11848 WT1  8414 TIP3 H1   HT     0.417000        1.0080           0
+   11849 WT1  8414 TIP3 H2   HT     0.417000        1.0080           0
+   11850 WT1  8415 TIP3 OH2  OT    -0.834000       15.9994           0
+   11851 WT1  8415 TIP3 H1   HT     0.417000        1.0080           0
+   11852 WT1  8415 TIP3 H2   HT     0.417000        1.0080           0
+   11853 WT1  8425 TIP3 OH2  OT    -0.834000       15.9994           0
+   11854 WT1  8425 TIP3 H1   HT     0.417000        1.0080           0
+   11855 WT1  8425 TIP3 H2   HT     0.417000        1.0080           0
+   11856 WT1  8436 TIP3 OH2  OT    -0.834000       15.9994           0
+   11857 WT1  8436 TIP3 H1   HT     0.417000        1.0080           0
+   11858 WT1  8436 TIP3 H2   HT     0.417000        1.0080           0
+   11859 WT1  8441 TIP3 OH2  OT    -0.834000       15.9994           0
+   11860 WT1  8441 TIP3 H1   HT     0.417000        1.0080           0
+   11861 WT1  8441 TIP3 H2   HT     0.417000        1.0080           0
+   11862 WT1  8448 TIP3 OH2  OT    -0.834000       15.9994           0
+   11863 WT1  8448 TIP3 H1   HT     0.417000        1.0080           0
+   11864 WT1  8448 TIP3 H2   HT     0.417000        1.0080           0
+   11865 WT1  8457 TIP3 OH2  OT    -0.834000       15.9994           0
+   11866 WT1  8457 TIP3 H1   HT     0.417000        1.0080           0
+   11867 WT1  8457 TIP3 H2   HT     0.417000        1.0080           0
+   11868 WT1  8462 TIP3 OH2  OT    -0.834000       15.9994           0
+   11869 WT1  8462 TIP3 H1   HT     0.417000        1.0080           0
+   11870 WT1  8462 TIP3 H2   HT     0.417000        1.0080           0
+   11871 WT1  8466 TIP3 OH2  OT    -0.834000       15.9994           0
+   11872 WT1  8466 TIP3 H1   HT     0.417000        1.0080           0
+   11873 WT1  8466 TIP3 H2   HT     0.417000        1.0080           0
+   11874 WT1  8468 TIP3 OH2  OT    -0.834000       15.9994           0
+   11875 WT1  8468 TIP3 H1   HT     0.417000        1.0080           0
+   11876 WT1  8468 TIP3 H2   HT     0.417000        1.0080           0
+   11877 WT1  8488 TIP3 OH2  OT    -0.834000       15.9994           0
+   11878 WT1  8488 TIP3 H1   HT     0.417000        1.0080           0
+   11879 WT1  8488 TIP3 H2   HT     0.417000        1.0080           0
+   11880 WT1  8491 TIP3 OH2  OT    -0.834000       15.9994           0
+   11881 WT1  8491 TIP3 H1   HT     0.417000        1.0080           0
+   11882 WT1  8491 TIP3 H2   HT     0.417000        1.0080           0
+   11883 WT1  8492 TIP3 OH2  OT    -0.834000       15.9994           0
+   11884 WT1  8492 TIP3 H1   HT     0.417000        1.0080           0
+   11885 WT1  8492 TIP3 H2   HT     0.417000        1.0080           0
+   11886 WT1  8509 TIP3 OH2  OT    -0.834000       15.9994           0
+   11887 WT1  8509 TIP3 H1   HT     0.417000        1.0080           0
+   11888 WT1  8509 TIP3 H2   HT     0.417000        1.0080           0
+   11889 WT1  8520 TIP3 OH2  OT    -0.834000       15.9994           0
+   11890 WT1  8520 TIP3 H1   HT     0.417000        1.0080           0
+   11891 WT1  8520 TIP3 H2   HT     0.417000        1.0080           0
+   11892 WT1  8528 TIP3 OH2  OT    -0.834000       15.9994           0
+   11893 WT1  8528 TIP3 H1   HT     0.417000        1.0080           0
+   11894 WT1  8528 TIP3 H2   HT     0.417000        1.0080           0
+   11895 WT1  8534 TIP3 OH2  OT    -0.834000       15.9994           0
+   11896 WT1  8534 TIP3 H1   HT     0.417000        1.0080           0
+   11897 WT1  8534 TIP3 H2   HT     0.417000        1.0080           0
+   11898 WT1  8536 TIP3 OH2  OT    -0.834000       15.9994           0
+   11899 WT1  8536 TIP3 H1   HT     0.417000        1.0080           0
+   11900 WT1  8536 TIP3 H2   HT     0.417000        1.0080           0
+   11901 WT1  8548 TIP3 OH2  OT    -0.834000       15.9994           0
+   11902 WT1  8548 TIP3 H1   HT     0.417000        1.0080           0
+   11903 WT1  8548 TIP3 H2   HT     0.417000        1.0080           0
+   11904 WT1  8549 TIP3 OH2  OT    -0.834000       15.9994           0
+   11905 WT1  8549 TIP3 H1   HT     0.417000        1.0080           0
+   11906 WT1  8549 TIP3 H2   HT     0.417000        1.0080           0
+   11907 WT1  8551 TIP3 OH2  OT    -0.834000       15.9994           0
+   11908 WT1  8551 TIP3 H1   HT     0.417000        1.0080           0
+   11909 WT1  8551 TIP3 H2   HT     0.417000        1.0080           0
+   11910 WT1  8555 TIP3 OH2  OT    -0.834000       15.9994           0
+   11911 WT1  8555 TIP3 H1   HT     0.417000        1.0080           0
+   11912 WT1  8555 TIP3 H2   HT     0.417000        1.0080           0
+   11913 WT1  8556 TIP3 OH2  OT    -0.834000       15.9994           0
+   11914 WT1  8556 TIP3 H1   HT     0.417000        1.0080           0
+   11915 WT1  8556 TIP3 H2   HT     0.417000        1.0080           0
+   11916 WT1  8558 TIP3 OH2  OT    -0.834000       15.9994           0
+   11917 WT1  8558 TIP3 H1   HT     0.417000        1.0080           0
+   11918 WT1  8558 TIP3 H2   HT     0.417000        1.0080           0
+   11919 WT1  8564 TIP3 OH2  OT    -0.834000       15.9994           0
+   11920 WT1  8564 TIP3 H1   HT     0.417000        1.0080           0
+   11921 WT1  8564 TIP3 H2   HT     0.417000        1.0080           0
+   11922 WT1  8566 TIP3 OH2  OT    -0.834000       15.9994           0
+   11923 WT1  8566 TIP3 H1   HT     0.417000        1.0080           0
+   11924 WT1  8566 TIP3 H2   HT     0.417000        1.0080           0
+   11925 WT1  8574 TIP3 OH2  OT    -0.834000       15.9994           0
+   11926 WT1  8574 TIP3 H1   HT     0.417000        1.0080           0
+   11927 WT1  8574 TIP3 H2   HT     0.417000        1.0080           0
+   11928 WT1  8576 TIP3 OH2  OT    -0.834000       15.9994           0
+   11929 WT1  8576 TIP3 H1   HT     0.417000        1.0080           0
+   11930 WT1  8576 TIP3 H2   HT     0.417000        1.0080           0
+   11931 WT1  8577 TIP3 OH2  OT    -0.834000       15.9994           0
+   11932 WT1  8577 TIP3 H1   HT     0.417000        1.0080           0
+   11933 WT1  8577 TIP3 H2   HT     0.417000        1.0080           0
+   11934 WT1  8578 TIP3 OH2  OT    -0.834000       15.9994           0
+   11935 WT1  8578 TIP3 H1   HT     0.417000        1.0080           0
+   11936 WT1  8578 TIP3 H2   HT     0.417000        1.0080           0
+   11937 WT1  8579 TIP3 OH2  OT    -0.834000       15.9994           0
+   11938 WT1  8579 TIP3 H1   HT     0.417000        1.0080           0
+   11939 WT1  8579 TIP3 H2   HT     0.417000        1.0080           0
+   11940 WT1  8589 TIP3 OH2  OT    -0.834000       15.9994           0
+   11941 WT1  8589 TIP3 H1   HT     0.417000        1.0080           0
+   11942 WT1  8589 TIP3 H2   HT     0.417000        1.0080           0
+   11943 WT1  8599 TIP3 OH2  OT    -0.834000       15.9994           0
+   11944 WT1  8599 TIP3 H1   HT     0.417000        1.0080           0
+   11945 WT1  8599 TIP3 H2   HT     0.417000        1.0080           0
+   11946 WT1  8600 TIP3 OH2  OT    -0.834000       15.9994           0
+   11947 WT1  8600 TIP3 H1   HT     0.417000        1.0080           0
+   11948 WT1  8600 TIP3 H2   HT     0.417000        1.0080           0
+   11949 WT1  8607 TIP3 OH2  OT    -0.834000       15.9994           0
+   11950 WT1  8607 TIP3 H1   HT     0.417000        1.0080           0
+   11951 WT1  8607 TIP3 H2   HT     0.417000        1.0080           0
+   11952 WT1  8613 TIP3 OH2  OT    -0.834000       15.9994           0
+   11953 WT1  8613 TIP3 H1   HT     0.417000        1.0080           0
+   11954 WT1  8613 TIP3 H2   HT     0.417000        1.0080           0
+   11955 WT1  8617 TIP3 OH2  OT    -0.834000       15.9994           0
+   11956 WT1  8617 TIP3 H1   HT     0.417000        1.0080           0
+   11957 WT1  8617 TIP3 H2   HT     0.417000        1.0080           0
+   11958 WT1  8621 TIP3 OH2  OT    -0.834000       15.9994           0
+   11959 WT1  8621 TIP3 H1   HT     0.417000        1.0080           0
+   11960 WT1  8621 TIP3 H2   HT     0.417000        1.0080           0
+   11961 WT1  8622 TIP3 OH2  OT    -0.834000       15.9994           0
+   11962 WT1  8622 TIP3 H1   HT     0.417000        1.0080           0
+   11963 WT1  8622 TIP3 H2   HT     0.417000        1.0080           0
+   11964 WT1  8624 TIP3 OH2  OT    -0.834000       15.9994           0
+   11965 WT1  8624 TIP3 H1   HT     0.417000        1.0080           0
+   11966 WT1  8624 TIP3 H2   HT     0.417000        1.0080           0
+   11967 WT1  8628 TIP3 OH2  OT    -0.834000       15.9994           0
+   11968 WT1  8628 TIP3 H1   HT     0.417000        1.0080           0
+   11969 WT1  8628 TIP3 H2   HT     0.417000        1.0080           0
+   11970 WT1  8642 TIP3 OH2  OT    -0.834000       15.9994           0
+   11971 WT1  8642 TIP3 H1   HT     0.417000        1.0080           0
+   11972 WT1  8642 TIP3 H2   HT     0.417000        1.0080           0
+   11973 WT1  8645 TIP3 OH2  OT    -0.834000       15.9994           0
+   11974 WT1  8645 TIP3 H1   HT     0.417000        1.0080           0
+   11975 WT1  8645 TIP3 H2   HT     0.417000        1.0080           0
+   11976 WT1  8653 TIP3 OH2  OT    -0.834000       15.9994           0
+   11977 WT1  8653 TIP3 H1   HT     0.417000        1.0080           0
+   11978 WT1  8653 TIP3 H2   HT     0.417000        1.0080           0
+   11979 WT1  8658 TIP3 OH2  OT    -0.834000       15.9994           0
+   11980 WT1  8658 TIP3 H1   HT     0.417000        1.0080           0
+   11981 WT1  8658 TIP3 H2   HT     0.417000        1.0080           0
+   11982 WT1  8662 TIP3 OH2  OT    -0.834000       15.9994           0
+   11983 WT1  8662 TIP3 H1   HT     0.417000        1.0080           0
+   11984 WT1  8662 TIP3 H2   HT     0.417000        1.0080           0
+   11985 WT1  8668 TIP3 OH2  OT    -0.834000       15.9994           0
+   11986 WT1  8668 TIP3 H1   HT     0.417000        1.0080           0
+   11987 WT1  8668 TIP3 H2   HT     0.417000        1.0080           0
+   11988 WT1  8675 TIP3 OH2  OT    -0.834000       15.9994           0
+   11989 WT1  8675 TIP3 H1   HT     0.417000        1.0080           0
+   11990 WT1  8675 TIP3 H2   HT     0.417000        1.0080           0
+   11991 WT1  8677 TIP3 OH2  OT    -0.834000       15.9994           0
+   11992 WT1  8677 TIP3 H1   HT     0.417000        1.0080           0
+   11993 WT1  8677 TIP3 H2   HT     0.417000        1.0080           0
+   11994 WT1  8679 TIP3 OH2  OT    -0.834000       15.9994           0
+   11995 WT1  8679 TIP3 H1   HT     0.417000        1.0080           0
+   11996 WT1  8679 TIP3 H2   HT     0.417000        1.0080           0
+   11997 WT1  8680 TIP3 OH2  OT    -0.834000       15.9994           0
+   11998 WT1  8680 TIP3 H1   HT     0.417000        1.0080           0
+   11999 WT1  8680 TIP3 H2   HT     0.417000        1.0080           0
+   12000 WT1  8683 TIP3 OH2  OT    -0.834000       15.9994           0
+   12001 WT1  8683 TIP3 H1   HT     0.417000        1.0080           0
+   12002 WT1  8683 TIP3 H2   HT     0.417000        1.0080           0
+   12003 WT1  8687 TIP3 OH2  OT    -0.834000       15.9994           0
+   12004 WT1  8687 TIP3 H1   HT     0.417000        1.0080           0
+   12005 WT1  8687 TIP3 H2   HT     0.417000        1.0080           0
+   12006 WT1  8689 TIP3 OH2  OT    -0.834000       15.9994           0
+   12007 WT1  8689 TIP3 H1   HT     0.417000        1.0080           0
+   12008 WT1  8689 TIP3 H2   HT     0.417000        1.0080           0
+   12009 WT1  8690 TIP3 OH2  OT    -0.834000       15.9994           0
+   12010 WT1  8690 TIP3 H1   HT     0.417000        1.0080           0
+   12011 WT1  8690 TIP3 H2   HT     0.417000        1.0080           0
+   12012 WT1  8691 TIP3 OH2  OT    -0.834000       15.9994           0
+   12013 WT1  8691 TIP3 H1   HT     0.417000        1.0080           0
+   12014 WT1  8691 TIP3 H2   HT     0.417000        1.0080           0
+   12015 WT1  8695 TIP3 OH2  OT    -0.834000       15.9994           0
+   12016 WT1  8695 TIP3 H1   HT     0.417000        1.0080           0
+   12017 WT1  8695 TIP3 H2   HT     0.417000        1.0080           0
+   12018 WT1  8699 TIP3 OH2  OT    -0.834000       15.9994           0
+   12019 WT1  8699 TIP3 H1   HT     0.417000        1.0080           0
+   12020 WT1  8699 TIP3 H2   HT     0.417000        1.0080           0
+   12021 WT1  8705 TIP3 OH2  OT    -0.834000       15.9994           0
+   12022 WT1  8705 TIP3 H1   HT     0.417000        1.0080           0
+   12023 WT1  8705 TIP3 H2   HT     0.417000        1.0080           0
+   12024 WT1  8721 TIP3 OH2  OT    -0.834000       15.9994           0
+   12025 WT1  8721 TIP3 H1   HT     0.417000        1.0080           0
+   12026 WT1  8721 TIP3 H2   HT     0.417000        1.0080           0
+   12027 WT1  8722 TIP3 OH2  OT    -0.834000       15.9994           0
+   12028 WT1  8722 TIP3 H1   HT     0.417000        1.0080           0
+   12029 WT1  8722 TIP3 H2   HT     0.417000        1.0080           0
+   12030 WT1  8723 TIP3 OH2  OT    -0.834000       15.9994           0
+   12031 WT1  8723 TIP3 H1   HT     0.417000        1.0080           0
+   12032 WT1  8723 TIP3 H2   HT     0.417000        1.0080           0
+   12033 WT1  8724 TIP3 OH2  OT    -0.834000       15.9994           0
+   12034 WT1  8724 TIP3 H1   HT     0.417000        1.0080           0
+   12035 WT1  8724 TIP3 H2   HT     0.417000        1.0080           0
+   12036 WT1  8727 TIP3 OH2  OT    -0.834000       15.9994           0
+   12037 WT1  8727 TIP3 H1   HT     0.417000        1.0080           0
+   12038 WT1  8727 TIP3 H2   HT     0.417000        1.0080           0
+   12039 WT1  8732 TIP3 OH2  OT    -0.834000       15.9994           0
+   12040 WT1  8732 TIP3 H1   HT     0.417000        1.0080           0
+   12041 WT1  8732 TIP3 H2   HT     0.417000        1.0080           0
+   12042 WT1  8746 TIP3 OH2  OT    -0.834000       15.9994           0
+   12043 WT1  8746 TIP3 H1   HT     0.417000        1.0080           0
+   12044 WT1  8746 TIP3 H2   HT     0.417000        1.0080           0
+   12045 WT1  8748 TIP3 OH2  OT    -0.834000       15.9994           0
+   12046 WT1  8748 TIP3 H1   HT     0.417000        1.0080           0
+   12047 WT1  8748 TIP3 H2   HT     0.417000        1.0080           0
+   12048 WT1  8760 TIP3 OH2  OT    -0.834000       15.9994           0
+   12049 WT1  8760 TIP3 H1   HT     0.417000        1.0080           0
+   12050 WT1  8760 TIP3 H2   HT     0.417000        1.0080           0
+   12051 WT1  8761 TIP3 OH2  OT    -0.834000       15.9994           0
+   12052 WT1  8761 TIP3 H1   HT     0.417000        1.0080           0
+   12053 WT1  8761 TIP3 H2   HT     0.417000        1.0080           0
+   12054 WT1  8769 TIP3 OH2  OT    -0.834000       15.9994           0
+   12055 WT1  8769 TIP3 H1   HT     0.417000        1.0080           0
+   12056 WT1  8769 TIP3 H2   HT     0.417000        1.0080           0
+   12057 WT1  8774 TIP3 OH2  OT    -0.834000       15.9994           0
+   12058 WT1  8774 TIP3 H1   HT     0.417000        1.0080           0
+   12059 WT1  8774 TIP3 H2   HT     0.417000        1.0080           0
+   12060 WT1  8780 TIP3 OH2  OT    -0.834000       15.9994           0
+   12061 WT1  8780 TIP3 H1   HT     0.417000        1.0080           0
+   12062 WT1  8780 TIP3 H2   HT     0.417000        1.0080           0
+   12063 WT1  8784 TIP3 OH2  OT    -0.834000       15.9994           0
+   12064 WT1  8784 TIP3 H1   HT     0.417000        1.0080           0
+   12065 WT1  8784 TIP3 H2   HT     0.417000        1.0080           0
+   12066 WT1  8791 TIP3 OH2  OT    -0.834000       15.9994           0
+   12067 WT1  8791 TIP3 H1   HT     0.417000        1.0080           0
+   12068 WT1  8791 TIP3 H2   HT     0.417000        1.0080           0
+   12069 WT1  8794 TIP3 OH2  OT    -0.834000       15.9994           0
+   12070 WT1  8794 TIP3 H1   HT     0.417000        1.0080           0
+   12071 WT1  8794 TIP3 H2   HT     0.417000        1.0080           0
+   12072 WT1  8796 TIP3 OH2  OT    -0.834000       15.9994           0
+   12073 WT1  8796 TIP3 H1   HT     0.417000        1.0080           0
+   12074 WT1  8796 TIP3 H2   HT     0.417000        1.0080           0
+   12075 WT1  8800 TIP3 OH2  OT    -0.834000       15.9994           0
+   12076 WT1  8800 TIP3 H1   HT     0.417000        1.0080           0
+   12077 WT1  8800 TIP3 H2   HT     0.417000        1.0080           0
+   12078 WT1  8801 TIP3 OH2  OT    -0.834000       15.9994           0
+   12079 WT1  8801 TIP3 H1   HT     0.417000        1.0080           0
+   12080 WT1  8801 TIP3 H2   HT     0.417000        1.0080           0
+   12081 WT1  8809 TIP3 OH2  OT    -0.834000       15.9994           0
+   12082 WT1  8809 TIP3 H1   HT     0.417000        1.0080           0
+   12083 WT1  8809 TIP3 H2   HT     0.417000        1.0080           0
+   12084 WT1  8813 TIP3 OH2  OT    -0.834000       15.9994           0
+   12085 WT1  8813 TIP3 H1   HT     0.417000        1.0080           0
+   12086 WT1  8813 TIP3 H2   HT     0.417000        1.0080           0
+   12087 WT1  8814 TIP3 OH2  OT    -0.834000       15.9994           0
+   12088 WT1  8814 TIP3 H1   HT     0.417000        1.0080           0
+   12089 WT1  8814 TIP3 H2   HT     0.417000        1.0080           0
+   12090 WT1  8822 TIP3 OH2  OT    -0.834000       15.9994           0
+   12091 WT1  8822 TIP3 H1   HT     0.417000        1.0080           0
+   12092 WT1  8822 TIP3 H2   HT     0.417000        1.0080           0
+   12093 WT1  8826 TIP3 OH2  OT    -0.834000       15.9994           0
+   12094 WT1  8826 TIP3 H1   HT     0.417000        1.0080           0
+   12095 WT1  8826 TIP3 H2   HT     0.417000        1.0080           0
+   12096 WT1  8829 TIP3 OH2  OT    -0.834000       15.9994           0
+   12097 WT1  8829 TIP3 H1   HT     0.417000        1.0080           0
+   12098 WT1  8829 TIP3 H2   HT     0.417000        1.0080           0
+   12099 WT1  8833 TIP3 OH2  OT    -0.834000       15.9994           0
+   12100 WT1  8833 TIP3 H1   HT     0.417000        1.0080           0
+   12101 WT1  8833 TIP3 H2   HT     0.417000        1.0080           0
+   12102 WT1  8836 TIP3 OH2  OT    -0.834000       15.9994           0
+   12103 WT1  8836 TIP3 H1   HT     0.417000        1.0080           0
+   12104 WT1  8836 TIP3 H2   HT     0.417000        1.0080           0
+   12105 WT1  8843 TIP3 OH2  OT    -0.834000       15.9994           0
+   12106 WT1  8843 TIP3 H1   HT     0.417000        1.0080           0
+   12107 WT1  8843 TIP3 H2   HT     0.417000        1.0080           0
+   12108 WT1  8845 TIP3 OH2  OT    -0.834000       15.9994           0
+   12109 WT1  8845 TIP3 H1   HT     0.417000        1.0080           0
+   12110 WT1  8845 TIP3 H2   HT     0.417000        1.0080           0
+   12111 WT1  8848 TIP3 OH2  OT    -0.834000       15.9994           0
+   12112 WT1  8848 TIP3 H1   HT     0.417000        1.0080           0
+   12113 WT1  8848 TIP3 H2   HT     0.417000        1.0080           0
+   12114 WT1  8851 TIP3 OH2  OT    -0.834000       15.9994           0
+   12115 WT1  8851 TIP3 H1   HT     0.417000        1.0080           0
+   12116 WT1  8851 TIP3 H2   HT     0.417000        1.0080           0
+   12117 WT1  8852 TIP3 OH2  OT    -0.834000       15.9994           0
+   12118 WT1  8852 TIP3 H1   HT     0.417000        1.0080           0
+   12119 WT1  8852 TIP3 H2   HT     0.417000        1.0080           0
+   12120 WT1  8865 TIP3 OH2  OT    -0.834000       15.9994           0
+   12121 WT1  8865 TIP3 H1   HT     0.417000        1.0080           0
+   12122 WT1  8865 TIP3 H2   HT     0.417000        1.0080           0
+   12123 WT1  8869 TIP3 OH2  OT    -0.834000       15.9994           0
+   12124 WT1  8869 TIP3 H1   HT     0.417000        1.0080           0
+   12125 WT1  8869 TIP3 H2   HT     0.417000        1.0080           0
+   12126 WT1  8870 TIP3 OH2  OT    -0.834000       15.9994           0
+   12127 WT1  8870 TIP3 H1   HT     0.417000        1.0080           0
+   12128 WT1  8870 TIP3 H2   HT     0.417000        1.0080           0
+   12129 WT1  8872 TIP3 OH2  OT    -0.834000       15.9994           0
+   12130 WT1  8872 TIP3 H1   HT     0.417000        1.0080           0
+   12131 WT1  8872 TIP3 H2   HT     0.417000        1.0080           0
+   12132 WT1  8877 TIP3 OH2  OT    -0.834000       15.9994           0
+   12133 WT1  8877 TIP3 H1   HT     0.417000        1.0080           0
+   12134 WT1  8877 TIP3 H2   HT     0.417000        1.0080           0
+   12135 WT1  8886 TIP3 OH2  OT    -0.834000       15.9994           0
+   12136 WT1  8886 TIP3 H1   HT     0.417000        1.0080           0
+   12137 WT1  8886 TIP3 H2   HT     0.417000        1.0080           0
+   12138 WT1  8887 TIP3 OH2  OT    -0.834000       15.9994           0
+   12139 WT1  8887 TIP3 H1   HT     0.417000        1.0080           0
+   12140 WT1  8887 TIP3 H2   HT     0.417000        1.0080           0
+   12141 WT1  8890 TIP3 OH2  OT    -0.834000       15.9994           0
+   12142 WT1  8890 TIP3 H1   HT     0.417000        1.0080           0
+   12143 WT1  8890 TIP3 H2   HT     0.417000        1.0080           0
+   12144 WT1  8893 TIP3 OH2  OT    -0.834000       15.9994           0
+   12145 WT1  8893 TIP3 H1   HT     0.417000        1.0080           0
+   12146 WT1  8893 TIP3 H2   HT     0.417000        1.0080           0
+   12147 WT1  8894 TIP3 OH2  OT    -0.834000       15.9994           0
+   12148 WT1  8894 TIP3 H1   HT     0.417000        1.0080           0
+   12149 WT1  8894 TIP3 H2   HT     0.417000        1.0080           0
+   12150 WT1  8895 TIP3 OH2  OT    -0.834000       15.9994           0
+   12151 WT1  8895 TIP3 H1   HT     0.417000        1.0080           0
+   12152 WT1  8895 TIP3 H2   HT     0.417000        1.0080           0
+   12153 WT1  8896 TIP3 OH2  OT    -0.834000       15.9994           0
+   12154 WT1  8896 TIP3 H1   HT     0.417000        1.0080           0
+   12155 WT1  8896 TIP3 H2   HT     0.417000        1.0080           0
+   12156 WT1  8898 TIP3 OH2  OT    -0.834000       15.9994           0
+   12157 WT1  8898 TIP3 H1   HT     0.417000        1.0080           0
+   12158 WT1  8898 TIP3 H2   HT     0.417000        1.0080           0
+   12159 WT1  8903 TIP3 OH2  OT    -0.834000       15.9994           0
+   12160 WT1  8903 TIP3 H1   HT     0.417000        1.0080           0
+   12161 WT1  8903 TIP3 H2   HT     0.417000        1.0080           0
+   12162 WT1  8905 TIP3 OH2  OT    -0.834000       15.9994           0
+   12163 WT1  8905 TIP3 H1   HT     0.417000        1.0080           0
+   12164 WT1  8905 TIP3 H2   HT     0.417000        1.0080           0
+   12165 WT1  8906 TIP3 OH2  OT    -0.834000       15.9994           0
+   12166 WT1  8906 TIP3 H1   HT     0.417000        1.0080           0
+   12167 WT1  8906 TIP3 H2   HT     0.417000        1.0080           0
+   12168 WT1  8908 TIP3 OH2  OT    -0.834000       15.9994           0
+   12169 WT1  8908 TIP3 H1   HT     0.417000        1.0080           0
+   12170 WT1  8908 TIP3 H2   HT     0.417000        1.0080           0
+   12171 WT1  8918 TIP3 OH2  OT    -0.834000       15.9994           0
+   12172 WT1  8918 TIP3 H1   HT     0.417000        1.0080           0
+   12173 WT1  8918 TIP3 H2   HT     0.417000        1.0080           0
+   12174 WT1  8919 TIP3 OH2  OT    -0.834000       15.9994           0
+   12175 WT1  8919 TIP3 H1   HT     0.417000        1.0080           0
+   12176 WT1  8919 TIP3 H2   HT     0.417000        1.0080           0
+   12177 WT1  8926 TIP3 OH2  OT    -0.834000       15.9994           0
+   12178 WT1  8926 TIP3 H1   HT     0.417000        1.0080           0
+   12179 WT1  8926 TIP3 H2   HT     0.417000        1.0080           0
+   12180 WT1  8927 TIP3 OH2  OT    -0.834000       15.9994           0
+   12181 WT1  8927 TIP3 H1   HT     0.417000        1.0080           0
+   12182 WT1  8927 TIP3 H2   HT     0.417000        1.0080           0
+   12183 WT1  8928 TIP3 OH2  OT    -0.834000       15.9994           0
+   12184 WT1  8928 TIP3 H1   HT     0.417000        1.0080           0
+   12185 WT1  8928 TIP3 H2   HT     0.417000        1.0080           0
+   12186 WT1  8931 TIP3 OH2  OT    -0.834000       15.9994           0
+   12187 WT1  8931 TIP3 H1   HT     0.417000        1.0080           0
+   12188 WT1  8931 TIP3 H2   HT     0.417000        1.0080           0
+   12189 WT1  8932 TIP3 OH2  OT    -0.834000       15.9994           0
+   12190 WT1  8932 TIP3 H1   HT     0.417000        1.0080           0
+   12191 WT1  8932 TIP3 H2   HT     0.417000        1.0080           0
+   12192 WT1  8935 TIP3 OH2  OT    -0.834000       15.9994           0
+   12193 WT1  8935 TIP3 H1   HT     0.417000        1.0080           0
+   12194 WT1  8935 TIP3 H2   HT     0.417000        1.0080           0
+   12195 WT1  8936 TIP3 OH2  OT    -0.834000       15.9994           0
+   12196 WT1  8936 TIP3 H1   HT     0.417000        1.0080           0
+   12197 WT1  8936 TIP3 H2   HT     0.417000        1.0080           0
+   12198 WT1  8937 TIP3 OH2  OT    -0.834000       15.9994           0
+   12199 WT1  8937 TIP3 H1   HT     0.417000        1.0080           0
+   12200 WT1  8937 TIP3 H2   HT     0.417000        1.0080           0
+   12201 WT1  8938 TIP3 OH2  OT    -0.834000       15.9994           0
+   12202 WT1  8938 TIP3 H1   HT     0.417000        1.0080           0
+   12203 WT1  8938 TIP3 H2   HT     0.417000        1.0080           0
+   12204 WT1  8939 TIP3 OH2  OT    -0.834000       15.9994           0
+   12205 WT1  8939 TIP3 H1   HT     0.417000        1.0080           0
+   12206 WT1  8939 TIP3 H2   HT     0.417000        1.0080           0
+   12207 WT1  8940 TIP3 OH2  OT    -0.834000       15.9994           0
+   12208 WT1  8940 TIP3 H1   HT     0.417000        1.0080           0
+   12209 WT1  8940 TIP3 H2   HT     0.417000        1.0080           0
+   12210 WT1  8949 TIP3 OH2  OT    -0.834000       15.9994           0
+   12211 WT1  8949 TIP3 H1   HT     0.417000        1.0080           0
+   12212 WT1  8949 TIP3 H2   HT     0.417000        1.0080           0
+   12213 WT1  8952 TIP3 OH2  OT    -0.834000       15.9994           0
+   12214 WT1  8952 TIP3 H1   HT     0.417000        1.0080           0
+   12215 WT1  8952 TIP3 H2   HT     0.417000        1.0080           0
+   12216 WT1  8954 TIP3 OH2  OT    -0.834000       15.9994           0
+   12217 WT1  8954 TIP3 H1   HT     0.417000        1.0080           0
+   12218 WT1  8954 TIP3 H2   HT     0.417000        1.0080           0
+   12219 WT1  8956 TIP3 OH2  OT    -0.834000       15.9994           0
+   12220 WT1  8956 TIP3 H1   HT     0.417000        1.0080           0
+   12221 WT1  8956 TIP3 H2   HT     0.417000        1.0080           0
+   12222 WT1  8960 TIP3 OH2  OT    -0.834000       15.9994           0
+   12223 WT1  8960 TIP3 H1   HT     0.417000        1.0080           0
+   12224 WT1  8960 TIP3 H2   HT     0.417000        1.0080           0
+   12225 WT1  8961 TIP3 OH2  OT    -0.834000       15.9994           0
+   12226 WT1  8961 TIP3 H1   HT     0.417000        1.0080           0
+   12227 WT1  8961 TIP3 H2   HT     0.417000        1.0080           0
+   12228 WT1  8972 TIP3 OH2  OT    -0.834000       15.9994           0
+   12229 WT1  8972 TIP3 H1   HT     0.417000        1.0080           0
+   12230 WT1  8972 TIP3 H2   HT     0.417000        1.0080           0
+   12231 WT1  8973 TIP3 OH2  OT    -0.834000       15.9994           0
+   12232 WT1  8973 TIP3 H1   HT     0.417000        1.0080           0
+   12233 WT1  8973 TIP3 H2   HT     0.417000        1.0080           0
+   12234 WT1  8976 TIP3 OH2  OT    -0.834000       15.9994           0
+   12235 WT1  8976 TIP3 H1   HT     0.417000        1.0080           0
+   12236 WT1  8976 TIP3 H2   HT     0.417000        1.0080           0
+   12237 WT1  8977 TIP3 OH2  OT    -0.834000       15.9994           0
+   12238 WT1  8977 TIP3 H1   HT     0.417000        1.0080           0
+   12239 WT1  8977 TIP3 H2   HT     0.417000        1.0080           0
+   12240 WT1  8978 TIP3 OH2  OT    -0.834000       15.9994           0
+   12241 WT1  8978 TIP3 H1   HT     0.417000        1.0080           0
+   12242 WT1  8978 TIP3 H2   HT     0.417000        1.0080           0
+   12243 WT1  8988 TIP3 OH2  OT    -0.834000       15.9994           0
+   12244 WT1  8988 TIP3 H1   HT     0.417000        1.0080           0
+   12245 WT1  8988 TIP3 H2   HT     0.417000        1.0080           0
+   12246 WT1  8994 TIP3 OH2  OT    -0.834000       15.9994           0
+   12247 WT1  8994 TIP3 H1   HT     0.417000        1.0080           0
+   12248 WT1  8994 TIP3 H2   HT     0.417000        1.0080           0
+   12249 WT1  9001 TIP3 OH2  OT    -0.834000       15.9994           0
+   12250 WT1  9001 TIP3 H1   HT     0.417000        1.0080           0
+   12251 WT1  9001 TIP3 H2   HT     0.417000        1.0080           0
+   12252 WT1  9013 TIP3 OH2  OT    -0.834000       15.9994           0
+   12253 WT1  9013 TIP3 H1   HT     0.417000        1.0080           0
+   12254 WT1  9013 TIP3 H2   HT     0.417000        1.0080           0
+   12255 WT1  9015 TIP3 OH2  OT    -0.834000       15.9994           0
+   12256 WT1  9015 TIP3 H1   HT     0.417000        1.0080           0
+   12257 WT1  9015 TIP3 H2   HT     0.417000        1.0080           0
+   12258 WT1  9017 TIP3 OH2  OT    -0.834000       15.9994           0
+   12259 WT1  9017 TIP3 H1   HT     0.417000        1.0080           0
+   12260 WT1  9017 TIP3 H2   HT     0.417000        1.0080           0
+   12261 WT1  9034 TIP3 OH2  OT    -0.834000       15.9994           0
+   12262 WT1  9034 TIP3 H1   HT     0.417000        1.0080           0
+   12263 WT1  9034 TIP3 H2   HT     0.417000        1.0080           0
+   12264 WT1  9035 TIP3 OH2  OT    -0.834000       15.9994           0
+   12265 WT1  9035 TIP3 H1   HT     0.417000        1.0080           0
+   12266 WT1  9035 TIP3 H2   HT     0.417000        1.0080           0
+   12267 WT1  9037 TIP3 OH2  OT    -0.834000       15.9994           0
+   12268 WT1  9037 TIP3 H1   HT     0.417000        1.0080           0
+   12269 WT1  9037 TIP3 H2   HT     0.417000        1.0080           0
+   12270 WT1  9039 TIP3 OH2  OT    -0.834000       15.9994           0
+   12271 WT1  9039 TIP3 H1   HT     0.417000        1.0080           0
+   12272 WT1  9039 TIP3 H2   HT     0.417000        1.0080           0
+   12273 WT1  9044 TIP3 OH2  OT    -0.834000       15.9994           0
+   12274 WT1  9044 TIP3 H1   HT     0.417000        1.0080           0
+   12275 WT1  9044 TIP3 H2   HT     0.417000        1.0080           0
+   12276 WT1  9047 TIP3 OH2  OT    -0.834000       15.9994           0
+   12277 WT1  9047 TIP3 H1   HT     0.417000        1.0080           0
+   12278 WT1  9047 TIP3 H2   HT     0.417000        1.0080           0
+   12279 WT1  9054 TIP3 OH2  OT    -0.834000       15.9994           0
+   12280 WT1  9054 TIP3 H1   HT     0.417000        1.0080           0
+   12281 WT1  9054 TIP3 H2   HT     0.417000        1.0080           0
+   12282 WT1  9055 TIP3 OH2  OT    -0.834000       15.9994           0
+   12283 WT1  9055 TIP3 H1   HT     0.417000        1.0080           0
+   12284 WT1  9055 TIP3 H2   HT     0.417000        1.0080           0
+   12285 WT1  9056 TIP3 OH2  OT    -0.834000       15.9994           0
+   12286 WT1  9056 TIP3 H1   HT     0.417000        1.0080           0
+   12287 WT1  9056 TIP3 H2   HT     0.417000        1.0080           0
+   12288 WT1  9057 TIP3 OH2  OT    -0.834000       15.9994           0
+   12289 WT1  9057 TIP3 H1   HT     0.417000        1.0080           0
+   12290 WT1  9057 TIP3 H2   HT     0.417000        1.0080           0
+   12291 WT1  9058 TIP3 OH2  OT    -0.834000       15.9994           0
+   12292 WT1  9058 TIP3 H1   HT     0.417000        1.0080           0
+   12293 WT1  9058 TIP3 H2   HT     0.417000        1.0080           0
+   12294 WT1  9073 TIP3 OH2  OT    -0.834000       15.9994           0
+   12295 WT1  9073 TIP3 H1   HT     0.417000        1.0080           0
+   12296 WT1  9073 TIP3 H2   HT     0.417000        1.0080           0
+   12297 WT1  9079 TIP3 OH2  OT    -0.834000       15.9994           0
+   12298 WT1  9079 TIP3 H1   HT     0.417000        1.0080           0
+   12299 WT1  9079 TIP3 H2   HT     0.417000        1.0080           0
+   12300 WT1  9080 TIP3 OH2  OT    -0.834000       15.9994           0
+   12301 WT1  9080 TIP3 H1   HT     0.417000        1.0080           0
+   12302 WT1  9080 TIP3 H2   HT     0.417000        1.0080           0
+   12303 WT1  9082 TIP3 OH2  OT    -0.834000       15.9994           0
+   12304 WT1  9082 TIP3 H1   HT     0.417000        1.0080           0
+   12305 WT1  9082 TIP3 H2   HT     0.417000        1.0080           0
+   12306 WT1  9084 TIP3 OH2  OT    -0.834000       15.9994           0
+   12307 WT1  9084 TIP3 H1   HT     0.417000        1.0080           0
+   12308 WT1  9084 TIP3 H2   HT     0.417000        1.0080           0
+   12309 WT1  9085 TIP3 OH2  OT    -0.834000       15.9994           0
+   12310 WT1  9085 TIP3 H1   HT     0.417000        1.0080           0
+   12311 WT1  9085 TIP3 H2   HT     0.417000        1.0080           0
+   12312 WT1  9093 TIP3 OH2  OT    -0.834000       15.9994           0
+   12313 WT1  9093 TIP3 H1   HT     0.417000        1.0080           0
+   12314 WT1  9093 TIP3 H2   HT     0.417000        1.0080           0
+   12315 WT1  9096 TIP3 OH2  OT    -0.834000       15.9994           0
+   12316 WT1  9096 TIP3 H1   HT     0.417000        1.0080           0
+   12317 WT1  9096 TIP3 H2   HT     0.417000        1.0080           0
+   12318 WT1  9097 TIP3 OH2  OT    -0.834000       15.9994           0
+   12319 WT1  9097 TIP3 H1   HT     0.417000        1.0080           0
+   12320 WT1  9097 TIP3 H2   HT     0.417000        1.0080           0
+   12321 WT1  9102 TIP3 OH2  OT    -0.834000       15.9994           0
+   12322 WT1  9102 TIP3 H1   HT     0.417000        1.0080           0
+   12323 WT1  9102 TIP3 H2   HT     0.417000        1.0080           0
+   12324 WT1  9105 TIP3 OH2  OT    -0.834000       15.9994           0
+   12325 WT1  9105 TIP3 H1   HT     0.417000        1.0080           0
+   12326 WT1  9105 TIP3 H2   HT     0.417000        1.0080           0
+   12327 WT1  9106 TIP3 OH2  OT    -0.834000       15.9994           0
+   12328 WT1  9106 TIP3 H1   HT     0.417000        1.0080           0
+   12329 WT1  9106 TIP3 H2   HT     0.417000        1.0080           0
+   12330 WT1  9108 TIP3 OH2  OT    -0.834000       15.9994           0
+   12331 WT1  9108 TIP3 H1   HT     0.417000        1.0080           0
+   12332 WT1  9108 TIP3 H2   HT     0.417000        1.0080           0
+   12333 WT1  9116 TIP3 OH2  OT    -0.834000       15.9994           0
+   12334 WT1  9116 TIP3 H1   HT     0.417000        1.0080           0
+   12335 WT1  9116 TIP3 H2   HT     0.417000        1.0080           0
+   12336 WT1  9124 TIP3 OH2  OT    -0.834000       15.9994           0
+   12337 WT1  9124 TIP3 H1   HT     0.417000        1.0080           0
+   12338 WT1  9124 TIP3 H2   HT     0.417000        1.0080           0
+   12339 WT1  9125 TIP3 OH2  OT    -0.834000       15.9994           0
+   12340 WT1  9125 TIP3 H1   HT     0.417000        1.0080           0
+   12341 WT1  9125 TIP3 H2   HT     0.417000        1.0080           0
+   12342 WT1  9127 TIP3 OH2  OT    -0.834000       15.9994           0
+   12343 WT1  9127 TIP3 H1   HT     0.417000        1.0080           0
+   12344 WT1  9127 TIP3 H2   HT     0.417000        1.0080           0
+   12345 WT1  9128 TIP3 OH2  OT    -0.834000       15.9994           0
+   12346 WT1  9128 TIP3 H1   HT     0.417000        1.0080           0
+   12347 WT1  9128 TIP3 H2   HT     0.417000        1.0080           0
+   12348 WT1  9129 TIP3 OH2  OT    -0.834000       15.9994           0
+   12349 WT1  9129 TIP3 H1   HT     0.417000        1.0080           0
+   12350 WT1  9129 TIP3 H2   HT     0.417000        1.0080           0
+   12351 WT1  9134 TIP3 OH2  OT    -0.834000       15.9994           0
+   12352 WT1  9134 TIP3 H1   HT     0.417000        1.0080           0
+   12353 WT1  9134 TIP3 H2   HT     0.417000        1.0080           0
+   12354 WT1  9136 TIP3 OH2  OT    -0.834000       15.9994           0
+   12355 WT1  9136 TIP3 H1   HT     0.417000        1.0080           0
+   12356 WT1  9136 TIP3 H2   HT     0.417000        1.0080           0
+   12357 WT1  9142 TIP3 OH2  OT    -0.834000       15.9994           0
+   12358 WT1  9142 TIP3 H1   HT     0.417000        1.0080           0
+   12359 WT1  9142 TIP3 H2   HT     0.417000        1.0080           0
+   12360 WT1  9144 TIP3 OH2  OT    -0.834000       15.9994           0
+   12361 WT1  9144 TIP3 H1   HT     0.417000        1.0080           0
+   12362 WT1  9144 TIP3 H2   HT     0.417000        1.0080           0
+   12363 WT1  9157 TIP3 OH2  OT    -0.834000       15.9994           0
+   12364 WT1  9157 TIP3 H1   HT     0.417000        1.0080           0
+   12365 WT1  9157 TIP3 H2   HT     0.417000        1.0080           0
+   12366 WT1  9158 TIP3 OH2  OT    -0.834000       15.9994           0
+   12367 WT1  9158 TIP3 H1   HT     0.417000        1.0080           0
+   12368 WT1  9158 TIP3 H2   HT     0.417000        1.0080           0
+   12369 WT1  9161 TIP3 OH2  OT    -0.834000       15.9994           0
+   12370 WT1  9161 TIP3 H1   HT     0.417000        1.0080           0
+   12371 WT1  9161 TIP3 H2   HT     0.417000        1.0080           0
+   12372 WT1  9162 TIP3 OH2  OT    -0.834000       15.9994           0
+   12373 WT1  9162 TIP3 H1   HT     0.417000        1.0080           0
+   12374 WT1  9162 TIP3 H2   HT     0.417000        1.0080           0
+   12375 WT1  9165 TIP3 OH2  OT    -0.834000       15.9994           0
+   12376 WT1  9165 TIP3 H1   HT     0.417000        1.0080           0
+   12377 WT1  9165 TIP3 H2   HT     0.417000        1.0080           0
+   12378 WT1  9171 TIP3 OH2  OT    -0.834000       15.9994           0
+   12379 WT1  9171 TIP3 H1   HT     0.417000        1.0080           0
+   12380 WT1  9171 TIP3 H2   HT     0.417000        1.0080           0
+   12381 WT1  9174 TIP3 OH2  OT    -0.834000       15.9994           0
+   12382 WT1  9174 TIP3 H1   HT     0.417000        1.0080           0
+   12383 WT1  9174 TIP3 H2   HT     0.417000        1.0080           0
+   12384 WT1  9180 TIP3 OH2  OT    -0.834000       15.9994           0
+   12385 WT1  9180 TIP3 H1   HT     0.417000        1.0080           0
+   12386 WT1  9180 TIP3 H2   HT     0.417000        1.0080           0
+   12387 WT1  9181 TIP3 OH2  OT    -0.834000       15.9994           0
+   12388 WT1  9181 TIP3 H1   HT     0.417000        1.0080           0
+   12389 WT1  9181 TIP3 H2   HT     0.417000        1.0080           0
+   12390 WT1  9182 TIP3 OH2  OT    -0.834000       15.9994           0
+   12391 WT1  9182 TIP3 H1   HT     0.417000        1.0080           0
+   12392 WT1  9182 TIP3 H2   HT     0.417000        1.0080           0
+   12393 WT1  9183 TIP3 OH2  OT    -0.834000       15.9994           0
+   12394 WT1  9183 TIP3 H1   HT     0.417000        1.0080           0
+   12395 WT1  9183 TIP3 H2   HT     0.417000        1.0080           0
+   12396 WT1  9184 TIP3 OH2  OT    -0.834000       15.9994           0
+   12397 WT1  9184 TIP3 H1   HT     0.417000        1.0080           0
+   12398 WT1  9184 TIP3 H2   HT     0.417000        1.0080           0
+   12399 WT1  9185 TIP3 OH2  OT    -0.834000       15.9994           0
+   12400 WT1  9185 TIP3 H1   HT     0.417000        1.0080           0
+   12401 WT1  9185 TIP3 H2   HT     0.417000        1.0080           0
+   12402 WT1  9186 TIP3 OH2  OT    -0.834000       15.9994           0
+   12403 WT1  9186 TIP3 H1   HT     0.417000        1.0080           0
+   12404 WT1  9186 TIP3 H2   HT     0.417000        1.0080           0
+   12405 WT1  9187 TIP3 OH2  OT    -0.834000       15.9994           0
+   12406 WT1  9187 TIP3 H1   HT     0.417000        1.0080           0
+   12407 WT1  9187 TIP3 H2   HT     0.417000        1.0080           0
+   12408 WT1  9188 TIP3 OH2  OT    -0.834000       15.9994           0
+   12409 WT1  9188 TIP3 H1   HT     0.417000        1.0080           0
+   12410 WT1  9188 TIP3 H2   HT     0.417000        1.0080           0
+   12411 WT1  9189 TIP3 OH2  OT    -0.834000       15.9994           0
+   12412 WT1  9189 TIP3 H1   HT     0.417000        1.0080           0
+   12413 WT1  9189 TIP3 H2   HT     0.417000        1.0080           0
+   12414 WT1  9196 TIP3 OH2  OT    -0.834000       15.9994           0
+   12415 WT1  9196 TIP3 H1   HT     0.417000        1.0080           0
+   12416 WT1  9196 TIP3 H2   HT     0.417000        1.0080           0
+   12417 WT1  9198 TIP3 OH2  OT    -0.834000       15.9994           0
+   12418 WT1  9198 TIP3 H1   HT     0.417000        1.0080           0
+   12419 WT1  9198 TIP3 H2   HT     0.417000        1.0080           0
+   12420 WT1  9206 TIP3 OH2  OT    -0.834000       15.9994           0
+   12421 WT1  9206 TIP3 H1   HT     0.417000        1.0080           0
+   12422 WT1  9206 TIP3 H2   HT     0.417000        1.0080           0
+   12423 WT1  9211 TIP3 OH2  OT    -0.834000       15.9994           0
+   12424 WT1  9211 TIP3 H1   HT     0.417000        1.0080           0
+   12425 WT1  9211 TIP3 H2   HT     0.417000        1.0080           0
+   12426 WT1  9212 TIP3 OH2  OT    -0.834000       15.9994           0
+   12427 WT1  9212 TIP3 H1   HT     0.417000        1.0080           0
+   12428 WT1  9212 TIP3 H2   HT     0.417000        1.0080           0
+   12429 WT1  9213 TIP3 OH2  OT    -0.834000       15.9994           0
+   12430 WT1  9213 TIP3 H1   HT     0.417000        1.0080           0
+   12431 WT1  9213 TIP3 H2   HT     0.417000        1.0080           0
+   12432 WT1  9222 TIP3 OH2  OT    -0.834000       15.9994           0
+   12433 WT1  9222 TIP3 H1   HT     0.417000        1.0080           0
+   12434 WT1  9222 TIP3 H2   HT     0.417000        1.0080           0
+   12435 WT1  9223 TIP3 OH2  OT    -0.834000       15.9994           0
+   12436 WT1  9223 TIP3 H1   HT     0.417000        1.0080           0
+   12437 WT1  9223 TIP3 H2   HT     0.417000        1.0080           0
+   12438 WT1  9226 TIP3 OH2  OT    -0.834000       15.9994           0
+   12439 WT1  9226 TIP3 H1   HT     0.417000        1.0080           0
+   12440 WT1  9226 TIP3 H2   HT     0.417000        1.0080           0
+   12441 WT1  9228 TIP3 OH2  OT    -0.834000       15.9994           0
+   12442 WT1  9228 TIP3 H1   HT     0.417000        1.0080           0
+   12443 WT1  9228 TIP3 H2   HT     0.417000        1.0080           0
+   12444 WT1  9229 TIP3 OH2  OT    -0.834000       15.9994           0
+   12445 WT1  9229 TIP3 H1   HT     0.417000        1.0080           0
+   12446 WT1  9229 TIP3 H2   HT     0.417000        1.0080           0
+   12447 WT1  9232 TIP3 OH2  OT    -0.834000       15.9994           0
+   12448 WT1  9232 TIP3 H1   HT     0.417000        1.0080           0
+   12449 WT1  9232 TIP3 H2   HT     0.417000        1.0080           0
+   12450 WT1  9234 TIP3 OH2  OT    -0.834000       15.9994           0
+   12451 WT1  9234 TIP3 H1   HT     0.417000        1.0080           0
+   12452 WT1  9234 TIP3 H2   HT     0.417000        1.0080           0
+   12453 WT1  9235 TIP3 OH2  OT    -0.834000       15.9994           0
+   12454 WT1  9235 TIP3 H1   HT     0.417000        1.0080           0
+   12455 WT1  9235 TIP3 H2   HT     0.417000        1.0080           0
+   12456 WT1  9241 TIP3 OH2  OT    -0.834000       15.9994           0
+   12457 WT1  9241 TIP3 H1   HT     0.417000        1.0080           0
+   12458 WT1  9241 TIP3 H2   HT     0.417000        1.0080           0
+   12459 WT1  9244 TIP3 OH2  OT    -0.834000       15.9994           0
+   12460 WT1  9244 TIP3 H1   HT     0.417000        1.0080           0
+   12461 WT1  9244 TIP3 H2   HT     0.417000        1.0080           0
+   12462 WT1  9250 TIP3 OH2  OT    -0.834000       15.9994           0
+   12463 WT1  9250 TIP3 H1   HT     0.417000        1.0080           0
+   12464 WT1  9250 TIP3 H2   HT     0.417000        1.0080           0
+   12465 WT1  9251 TIP3 OH2  OT    -0.834000       15.9994           0
+   12466 WT1  9251 TIP3 H1   HT     0.417000        1.0080           0
+   12467 WT1  9251 TIP3 H2   HT     0.417000        1.0080           0
+   12468 WT1  9254 TIP3 OH2  OT    -0.834000       15.9994           0
+   12469 WT1  9254 TIP3 H1   HT     0.417000        1.0080           0
+   12470 WT1  9254 TIP3 H2   HT     0.417000        1.0080           0
+   12471 ION  1    SOD  SOD  SOD    1.000000       22.9898           0
+   12472 ION  2    SOD  SOD  SOD    1.000000       22.9898           0
+   12473 ION  3    SOD  SOD  SOD    1.000000       22.9898           0
+   12474 ION  4    SOD  SOD  SOD    1.000000       22.9898           0
+   12475 ION  5    SOD  SOD  SOD    1.000000       22.9898           0
+   12476 ION  6    SOD  SOD  SOD    1.000000       22.9898           0
+   12477 ION  7    SOD  SOD  SOD    1.000000       22.9898           0
+   12478 ION  8    SOD  SOD  SOD    1.000000       22.9898           0
+   12479 ION  9    SOD  SOD  SOD    1.000000       22.9898           0
+   12480 ION  10   SOD  SOD  SOD    1.000000       22.9898           0
+   12481 ION  11   SOD  SOD  SOD    1.000000       22.9898           0
+   12482 ION  12   CLA  CLA  CLA   -1.000000       35.4500           0
+   12483 ION  13   CLA  CLA  CLA   -1.000000       35.4500           0
+   12484 ION  14   CLA  CLA  CLA   -1.000000       35.4500           0
+   12485 ION  15   CLA  CLA  CLA   -1.000000       35.4500           0
+   12486 ION  16   CLA  CLA  CLA   -1.000000       35.4500           0
+   12487 ION  17   CLA  CLA  CLA   -1.000000       35.4500           0
+   12488 ION  18   CLA  CLA  CLA   -1.000000       35.4500           0
+   12489 ION  19   CLA  CLA  CLA   -1.000000       35.4500           0
+   12490 ION  20   CLA  CLA  CLA   -1.000000       35.4500           0
+   12491 ION  21   CLA  CLA  CLA   -1.000000       35.4500           0
+   12492 ION  22   CLA  CLA  CLA   -1.000000       35.4500           0
+   12493 ION  23   CLA  CLA  CLA   -1.000000       35.4500           0
+   12494 ION  24   CLA  CLA  CLA   -1.000000       35.4500           0
+   12495 ION  25   CLA  CLA  CLA   -1.000000       35.4500           0
+   12496 ION  26   CLA  CLA  CLA   -1.000000       35.4500           0
+
+    8432 !NBOND: bonds
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+
+     930 !NPHI: dihedrals
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+     152     151     158     159     152     151     158     160
+     153     152     154     155     153     152     154     156
+     153     152     151     158     154     156     160     158
+     154     156     160     161     154     152     151     158
+     155     154     156     160     155     154     156     157
+     156     160     158     159     157     156     160     158
+     157     156     160     161     159     158     160     161
+     162     164     166     168     162     164     166     179
+     162     164     166     167     163     162     164     165
+     163     162     164     166     164     166     168     173
+     164     166     168     169     164     166     168     170
+     164     166     179     181     164     166     179     180
+     165     164     166     168     165     164     166     179
+     165     164     166     167     166     179     181     182
+     166     179     181     183     166     168     173     171
+     166     168     173     177     167     166     168     173
+     167     166     168     169     167     166     168     170
+     167     166     179     181     167     166     179     180
+     168     173     171     174     168     173     171     172
+     168     173     177     176     168     173     177     178
+     168     166     179     181     168     166     179     180
+     169     168     166     179     169     168     173     171
+     169     168     173     177     170     168     166     179
+     170     168     173     171     170     168     173     177
+     171     174     176     177     171     173     177     176
+     171     173     177     178     172     171     173     177
+     172     171     174     175     172     171     174     176
+     173     177     176     174     173     171     174     175
+     173     171     174     176     173     168     166     179
+     174     176     177     178     174     171     173     177
+     175     174     176     177     179     181     183     185
+     179     181     183     201     179     181     183     184
+     180     179     181     182     180     179     181     183
+     181     183     185     188     181     183     185     186
+     181     183     185     187     181     183     201     203
+     181     183     201     202     182     181     183     185
+     182     181     183     201     182     181     183     184
+     183     201     203     204     183     201     203     205
+     183     185     188     191     183     185     188     189
+     183     185     188     190     184     183     185     188
+     184     183     185     186     184     183     185     187
+     184     183     201     203     184     183     201     202
+     185     188     191     194     185     188     191     192
+     185     188     191     193     185     183     201     203
+     185     183     201     202     186     185     183     201
+     186     185     188     191     186     185     188     189
+     186     185     188     190     187     185     183     201
+     187     185     188     191     187     185     188     189
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+     188     185     183     201     189     188     191     194
+     189     188     191     192     189     188     191     193
+     190     188     191     194     190     188     191     192
+     190     188     191     193     191     194     197     198
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+     204     203     205     207     204     203     205     211
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+     211     213     215     225     211     213     215     216
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+     213     215     225     226     214     213     215     217
+     214     213     215     225     214     213     215     216
+     215     225     227     228     215     225     227     229
+     215     217     219     220     215     217     221     222
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+     216     215     217     219     216     215     217     221
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+     216     215     225     226     217     215     225     227
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+     218     217     219     220     218     217     221     222
+     218     217     221     223     218     217     221     224
+     219     217     215     225     219     217     221     222
+     219     217     221     223     219     217     221     224
+     220     219     217     221     221     217     215     225
+     225     227     229     231     225     227     229     242
+     225     227     229     230     226     225     227     228
+     226     225     227     229     227     229     231     234
+     227     229     231     232     227     229     231     233
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+     229     231     234     235     229     231     234     236
+     230     229     231     234     230     229     231     232
+     230     229     231     233     230     229     242     244
+     230     229     242     243     231     234     237     239
+     231     234     237     238     231     229     242     244
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+     232     231     234     237     232     231     234     235
+     232     231     234     236     233     231     229     242
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+     235     234     237     239     235     234     237     238
+     236     234     237     239     236     234     237     238
+     238     237     239     240     238     237     239     241
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+     244     246     248     249     244     246     248     250
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+     249     248     246     264     249     248     251     254
+     249     248     251     252     249     248     251     253
+     250     248     246     264     250     248     251     254
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+     251     254     257     260     251     254     257     258
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+     252     251     254     257     252     251     254     255
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+     265     264     266     267     265     264     266     268
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+     266     268     270     271     266     268     280     282
+     266     268     280     281     267     266     268     270
+     267     266     268     280     267     266     268     269
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+     268     270     272     273     268     270     272     274
+     268     270     272     275     268     270     276     277
+     268     270     276     278     268     270     276     279
+     269     268     270     272     269     268     270     276
+     269     268     270     271     269     268     280     282
+     269     268     280     281     270     268     280     282
+     270     268     280     281     271     270     268     280
+     271     270     272     273     271     270     272     274
+     271     270     272     275     271     270     276     277
+     271     270     276     278     271     270     276     279
+     272     270     268     280     272     270     276     277
+     272     270     276     278     272     270     276     279
+     273     272     270     276     274     272     270     276
+     275     272     270     276     276     270     268     280
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+     282     284     286     287     282     284     286     288
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+     287     286     289     290     288     286     284     291
+     288     286     289     290     289     286     284     291
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+     291     293     295     296     292     291     293     294
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+     293     295     297     298     293     295     297     299
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+     294     293     295     297     294     293     295     306
+     294     293     295     296     295     306     308     309
+     295     306     308     310     295     297     300     303
+     295     297     300     301     295     297     300     302
+     296     295     297     300     296     295     297     298
+     296     295     297     299     296     295     306     308
+     296     295     306     307     297     300     303     305
+     297     300     303     304     297     295     306     308
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+     298     297     300     302     299     297     295     306
+     299     297     300     303     299     297     300     301
+     299     297     300     302     300     297     295     306
+     301     300     303     305     301     300     303     304
+     302     300     303     305     302     300     303     304
+     306     308     310     312     306     308     310     328
+     306     308     310     311     307     306     308     309
+     307     306     308     310     308     310     312     315
+     308     310     312     313     308     310     312     314
+     308     310     328     330     308     310     328     329
+     309     308     310     312     309     308     310     328
+     309     308     310     311     310     328     330     331
+     310     328     330     332     310     312     315     318
+     310     312     315     316     310     312     315     317
+     311     310     312     315     311     310     312     313
+     311     310     312     314     311     310     328     330
+     311     310     328     329     312     315     318     321
+     312     315     318     319     312     315     318     320
+     312     310     328     330     312     310     328     329
+     313     312     310     328     313     312     315     318
+     313     312     315     316     313     312     315     317
+     314     312     310     328     314     312     315     318
+     314     312     315     316     314     312     315     317
+     315     318     321     324     315     318     321     322
+     315     318     321     323     315     312     310     328
+     316     315     318     321     316     315     318     319
+     316     315     318     320     317     315     318     321
+     317     315     318     319     317     315     318     320
+     318     321     324     325     318     321     324     326
+     318     321     324     327     319     318     321     324
+     319     318     321     322     319     318     321     323
+     320     318     321     324     320     318     321     322
+     320     318     321     323     322     321     324     325
+     322     321     324     326     322     321     324     327
+     323     321     324     325     323     321     324     326
+     323     321     324     327     328     330     332     334
+     328     330     332     344     328     330     332     333
+     329     328     330     331     329     328     330     332
+     330     332     334     336     330     332     334     340
+     330     332     334     335     330     332     344     349
+     330     332     344     345     331     330     332     334
+     331     330     332     344     331     330     332     333
+     332     344     349     350     332     344     349     351
+     332     334     336     337     332     334     336     338
+     332     334     336     339     332     334     340     341
+     332     334     340     342     332     334     340     343
+     333     332     334     336     333     332     334     340
+     333     332     334     335     333     332     344     349
+     333     332     344     345     334     332     344     349
+     334     332     344     345     335     334     332     344
+     335     334     336     337     335     334     336     338
+     335     334     336     339     335     334     340     341
+     335     334     340     342     335     334     340     343
+     336     334     332     344     336     334     340     341
+     336     334     340     342     336     334     340     343
+     337     336     334     340     338     336     334     340
+     339     336     334     340     340     334     332     344
+     344     349     351     346     344     349     351     352
+     344     349     351     353     345     344     349     350
+     345     344     349     351     346     351     349     350
+     347     346     351     349     347     346     351     352
+     347     346     351     353     348     346     351     349
+     348     346     351     352     348     346     351     353
+     350     349     351     352     350     349     351     353
+
+      58 !NIMPHI: impropers
+      18       5      20      19      20      18      22      21
+      29      22      31      30      31      29      33      32
+      45      33      47      46      47      45      49      48
+      55      49      57      56      57      55      59      58
+      62      59      64      63      64      62      66      65
+      81      66      83      82      83      81      85      84
+     103      85     105     104     105     103     107     106
+     125     107     127     126     127     125     129     128
+     137     139     134     138     137     134     139     138
+     139     137     140     141     139     137     141     140
+     142     129     144     143     144     142     146     145
+     162     146     164     163     164     162     166     165
+     171     173     174     172     171     174     173     172
+     174     171     176     175     174     176     171     175
+     177     173     176     178     177     176     173     178
+     179     166     181     180     181     179     183     182
+     201     183     203     202     203     201     205     204
+     211     205     213     212     213     211     215     214
+     225     215     227     226     227     225     229     228
+     237     239     234     238     237     234     239     238
+     239     237     240     241     239     237     241     240
+     242     229     244     243     244     242     246     245
+     264     246     266     265     266     264     268     267
+     280     268     282     281     282     280     284     283
+     291     284     293     292     293     291     295     294
+     303     300     305     304     306     295     308     307
+     308     306     310     309     328     310     330     329
+     330     328     332     331     344     332     349     345
+     346     351     348     347     349     344     351     350
+
+       0 !NDON: donors
+
+
+       0 !NACC: acceptors
+
+
+       0 !NNB
+
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+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0
+
+
+       1       0 !NGRP
+       0       0       0
+
+      20 !NCRTERM: cross-terms
+      18      20      22      29      20      22      29      31
+      29      31      33      45      31      33      45      47
+      45      47      49      55      47      49      55      57
+      55      57      59      62      57      59      62      64
+      62      64      66      81      64      66      81      83
+      81      83      85     103      83      85     103     105
+     103     105     107     125     105     107     125     127
+     125     127     129     142     127     129     142     144
+     142     144     146     162     144     146     162     164
+     162     164     166     179     164     166     179     181
+     179     181     183     201     181     183     201     203
+     201     203     205     211     203     205     211     213
+     211     213     215     225     213     215     225     227
+     225     227     229     242     227     229     242     244
+     242     244     246     264     244     246     264     266
+     264     266     268     280     266     268     280     282
+     280     282     284     291     282     284     291     293
+     291     293     295     306     293     295     306     308
+     306     308     310     328     308     310     328     330
+     328     330     332     344     330     332     344     349
+

Added: SwiftApps/CMTS/trajectory/input_files/par_all22_prot.inp
===================================================================
--- SwiftApps/CMTS/trajectory/input_files/par_all22_prot.inp	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/input_files/par_all22_prot.inp	2012-09-25 20:13:06 UTC (rev 5948)
@@ -0,0 +1,3330 @@
+*>>>>> CHARMM22 All-Hydrogen Parameter File for Proteins <<<<<<<<
+*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<
+*>>>>>>>>>>>>>>>>>>>>>> December, 2003 <<<<<<<<<<<<<<<<<<<<<<<<<<
+* All comments to ADM jr. via the CHARMM web site: www.charmm.org
+*               parameter set discussion forum
+*
+
+! references
+!
+!PROTEINS
+!
+!MacKerell, A.D., Jr,. Feig, M., Brooks, C.L., III, Extending the
+!treatment of backbone energetics in protein force fields: limitations
+!of gas-phase quantum mechanics in reproducing protein conformational
+!distributions in molecular dynamics simulations, Journal of
+!Computational Chemistry, 25: 1400-1415, 2004.
+!
+!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.;
+!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.;
+!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos,
+!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III,
+!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.;
+!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M.  All-atom
+!empirical potential for molecular modeling and dynamics Studies of
+!proteins.  Journal of Physical Chemistry B, 1998, 102, 3586-3616.
+!
+!IONS (see lipid and nucleic acid topology and parameter files for
+!additional ions
+!
+!ZINC
+!
+!Roland H. Stote and Martin Karplus, Zinc Binding in Proteins and
+!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS:
+!Structure, Function, and Genetics 23:12-31 (1995)
+!
+
+BONDS
+!
+!V(bond) = Kb(b - b0)**2
+!
+!Kb: kcal/mole/A**2
+!b0: A
+!
+!atom type Kb          b0
+!
+NH2   CT1   240.00      1.455  ! From LSN NH2-CT2
+!Carbon Dioxide
+CST  OST   937.96      1.1600 ! JES
+!Heme to Sulfate (PSUL) link
+SS   FE    250.0       2.3200 !force constant a guess
+           !equilbrium bond length optimized to reproduce 
+           !CSD survey values of
+           !2.341pm0.01 (mean, standard error)
+           !adm jr., 7/01
+C    C     600.000     1.3350 ! ALLOW ARO HEM
+                ! Heme vinyl substituent (KK, from propene (JCS))
+CA   CA    305.000     1.3750 ! ALLOW   ARO
+                ! benzene, JES 8/25/89
+CE1  CE1   440.000     1.3400   ! 
+		! for butene; from propene, yin/adm jr., 12/95
+CE1  CE2   500.000     1.3420   ! 
+		! for propene, yin/adm jr., 12/95
+CE1  CT2   365.000     1.5020   ! 
+		! for butene; from propene, yin/adm jr., 12/95
+CE1  CT3   383.000     1.5040   ! 
+		! for butene, yin/adm jr., 12/95
+CE2  CE2   510.000     1.3300   ! 
+		! for ethene, yin/adm jr., 12/95
+CP1  C     250.000     1.4900 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1  CC    250.000     1.4900 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1  CD    200.000     1.4900 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1   222.500     1.5270 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP2   222.500     1.5370 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  CP2   222.500     1.5370 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPB  CE1   450.000     1.3800 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPB  CPA   299.800     1.4432 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB  CPB   340.700     1.3464 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPH1 CPH1  410.000     1.3600 ! ALLOW ARO
+                ! histidine, adm jr., 6/27/90
+CPM  CPA   360.000     1.3716 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPT  CA    305.000     1.3680 ! ALLOW   ARO
+                ! adm jr., 12/30/91, for jwk
+CPT  CPT   360.000     1.4000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CT1  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
+                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT1  CC    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1  CD    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT1  CT1   222.500     1.5000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
+                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT2  CA    230.000     1.4900 ! ALLOW   ALI ARO
+                ! phe,tyr, JES 8/25/89
+CT2  CC    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2  CD    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT2  CPB   230.000     1.4900 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CPH1  229.630     1.5000 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
+CT2  CT1   222.500     1.5380 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  CT2   222.500     1.5300 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  C     250.000     1.4900 ! ALLOW   ALI PEP POL ARO
+                ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT3  CA    230.000     1.4900 ! ALLOW   ALI ARO
+                ! toluene, adm jr. 3/7/92
+CT3  CC    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT3  CD    200.000     1.5220 ! ALLOW   POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT3  CPB   230.000     1.4900 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  CPH1  229.630     1.5000 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
+CT3  CS    190.000     1.5310 ! ALLOW   SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+CT3  CT1   222.500     1.5380 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT2   222.500     1.5280 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT3   222.500     1.5300 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CY   CA    350.000     1.3650 ! ALLOW   ARO
+                !adm jr., 5/08/91, indole CCDB structure search
+CY   CPT   350.000     1.4400 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CY   CT2   230.000     1.5100 ! ALLOW ARO
+                !JWK  Kb from alkane freq.. b0 from TRP crystal
+FE   CM    258.000     1.9000 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand (KK 05/13/91)
+FE   CPM     0.000     3.3814 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only (KK 05/13/91)
+H    CD    330.000     1.1100 ! ALLOW   PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+!HA   C     330.000     1.1000 ! ALLOW ARO HEM
+                ! Heme vinyl substituent (KK, from propene (JCS))
+HA   CA    340.000     1.0830 ! ALLOW ARO
+                ! trp, adm jr., 10/02/89
+HA   CC    317.130     1.1000 ! ALLOW POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+HA   CP2   309.000     1.1110 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3   309.000     1.1110 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CPM   367.600     1.0900 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+HA   CS    300.000     1.1110 ! ALLOW   SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT1   309.000     1.1110 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT2   309.000     1.1110 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3   322.000     1.1110 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CY    330.000     1.0800 ! ALLOW   ARO
+                ! JWK 05/14/91 new r0 from indole
+HE1  CE1   360.500     1.1000   ! 
+		! for propene, yin/adm jr., 12/95
+HE2  CE2   365.000     1.1000   ! 
+		! for ethene, yin/adm jr., 12/95
+HB   CP1   330.000     1.0800 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CT1   330.000     1.0800 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2   330.000     1.0800 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3   330.000     1.0800 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HP   CA    340.000     1.0800 ! ALLOW   ARO
+                ! phe,tyr JES 8/25/89
+HP   CY    350.000     1.0800 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HR1  CPH1  375.000     1.0830 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2  340.000     1.0900 ! ALLOW ARO
+                ! his, adm jr., 6/28/29
+HR2  CPH2  333.000     1.0700 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR3  CPH1  365.000     1.0830 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HT   HT      0.000     1.5139 ! ALLOW WAT
+                ! FROM TIPS3P GEOMETRY (FOR SHAKE/W PARAM)
+N    C     260.000     1.3000 ! ALLOW PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1   320.000     1.4340 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP3   320.000     1.4550 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2  C     463.000     1.3650 ! ALLOW   PEP POL ARO
+                ! 403.0->463.0, 1.305->1.365 guanidinium (KK)
+NC2  CT2   261.000     1.4900 ! ALLOW   ALI POL
+                ! arg, (DS)
+NC2  CT3   261.000     1.4900 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+NC2  HC    455.000     1.0000 ! ALLOW   POL
+                ! 405.0->455.0 GUANIDINIUM (KK)
+NH1  C     370.000     1.3450 ! ALLOW   PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
+                ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1  CT2   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
+                ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1  CT3   320.000     1.4300 ! ALLOW   ALI PEP POL ARO
+                ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1  H     440.000     0.9970 ! ALLOW   PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  HC    405.000     0.9800 ! ALLOW   PEP POL ARO
+                ! (DS)
+NH2  CC    430.000     1.3600 ! ALLOW   PEP POL ARO
+                ! adm jr. 4/10/91, acetamide
+NH2  CT2   240.000     1.4550
+                ! from NH2  CT3, neutral glycine, adm jr.
+NH2  CT3   240.000     1.4550 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+NH2  H     480.000     1.0000 ! ALLOW   POL
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  HC    460.000     1.0000 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+NH3  CT1   200.000     1.4800 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  CT2   200.000     1.4800 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  CT3   200.000     1.4800 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  HC    403.000     1.0400 ! ALLOW   POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NP   CP1   320.000     1.4850 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP3   320.000     1.5020 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   HC    460.000     1.0060 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NPH  CPA   377.200     1.3757 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  FE    270.200     1.9580 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1  CPH1  400.000     1.3800 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR1  CPH2  400.000     1.3600 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR1  H     466.000     1.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1  400.000     1.3800 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH2  400.000     1.3200 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  FE     65.000     2.2000 ! ALLOW HEM
+                ! Heme (6-liganded): His ligand (KK 05/13/91)
+NR3  CPH1  380.000     1.3700 ! ALLOW ARO
+                ! his, adm jr., 6/28/90
+NR3  CPH2  380.000     1.3200 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  H     453.000     1.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NY   CA    270.000     1.3700 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   CPT   270.000     1.3750 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   H     465.000     0.9760 ! ALLOW   ARO
+                ! indole JWK   08/28/89
+O    C     620.000     1.2300 ! ALLOW   PEP POL ARO
+                ! Peptide geometry, condensed phase (LK)
+O    CC    650.000     1.2300 ! ALLOW   PEP POL ARO
+                ! adm jr. 4/10/91, acetamide
+OB   CC    750.000     1.2200 ! ALLOW   PEP POL ARO
+                ! adm jr., 10/17/90, acetic acid vibrations and geom.
+OB   CD    750.000     1.2200 ! ALLOW   PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OC   CA    525.000     1.2600 ! ALLOW   PEP POL ARO ION
+                ! adm jr. 8/27/91, phenoxide
+OC   CC    525.000     1.2600 ! ALLOW   PEP POL ARO ION
+                ! adm jr. 7/23/91, acetic acid
+OC   CT2   450.000     1.3300 ! ALLOW   ALC
+                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC   CT3   450.000     1.3300 ! ALLOW   ALC
+                ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OH1  CA    334.300     1.4110 ! ALLOW   ARO ALC
+                ! MeOH, EMB 10/10/89,
+OH1  CD    230.000     1.4000 ! ALLOW   PEP POL ARO ALC
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OH1  CT1   428.000     1.4200 ! ALLOW   ALI ALC ARO
+                ! methanol vib fit EMB 11/21/89
+OH1  CT2   428.000     1.4200 ! ALLOW   ALI ALC ARO
+                ! methanol vib fit EMB 11/21/89
+OH1  CT3   428.000     1.4200 ! ALLOW   ALI ALC ARO
+                ! methanol vib fit EMB 11/21/89
+OH1  H     545.000     0.9600 ! ALLOW   ALC ARO
+                ! EMB 11/21/89 methanol vib fit
+OM   CM   1115.000     1.1280 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand (KK 05/13/91)
+OM   FE    250.000     1.8000 ! ALLOW HEM
+                ! Heme (6-liganded): O2 ligand (KK 05/13/91)
+OM   OM    600.000     1.2300 ! ALLOW HEM
+                ! Heme (6-liganded): O2 ligand (KK 05/13/91)
+OS   CD    150.000     1.3340 ! ALLOW POL PEP
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OS   CT3   340.000     1.4300 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OT   HT    450.000     0.9572 ! ALLOW   WAT
+                ! FROM TIPS3P GEOM
+S    CT2   198.000     1.8180 ! ALLOW   ALI SUL ION
+                ! fitted to C-S s   9/26/92 (FL)
+S    CT3   240.000     1.8160 ! ALLOW   ALI SUL ION
+                ! fitted to C-S s   9/26/92 (FL)
+S    HS    275.000     1.3250 ! ALLOW   SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+SM   CT2   214.000     1.8160 ! ALLOW   SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+SM   CT3   214.000     1.8160 ! ALLOW   SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+SM   SM    173.000     2.0290 ! ALLOW   SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+SS   CS    205.000     1.8360 ! ALLOW   SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+
+ANGLES
+!
+!V(angle) = Ktheta(Theta - Theta0)**2
+!
+!V(Urey-Bradley) = Kub(S - S0)**2
+!
+!Ktheta: kcal/mole/rad**2
+!Theta0: degrees
+!Kub: kcal/mole/A**2 (Urey-Bradley)
+!S0: A
+!
+!atom types     Ktheta    Theta0   Kub     S0
+!
+H    NH2  CT1   50.000    111.00              ! From LSN HC-NH2-CT2
+NH2  CT1  CT2   67.700    110.00              ! From LSN NH2-CT2-CT2
+NH2  CT1  CT3   67.700    110.00              ! From LSN NH2-CT2-CT2
+CT1  CD   OH1   55.000    110.50              ! From ASPP CT2-CD-OH1
+CT3  CT1  CD    52.000    108.00              ! Ala cter
+NH2  CT1  HB    38.000    109.50   50.00   2.1400 ! From LSN NH2-CT2-HA
+NH2  CT1  C     50.000    107.00              ! From ALA Dipep. NH1-CT2-C
+!Carbon Dioxide, JES
+OST  CST  OST    3000.00  180.0000 ! CO2, JES
+!Heme to Sulfate (PSUL) link
+CS   SS   FE    50.0      100.6    !force constant a guess
+                !equilibrium angle optimized to reproduce
+                !CSD survey values
+                !107.5pm0.6 (mean, standard error)
+                !adm jr., 7/01
+SS   FE   NPH   100.0       90.0    !force constant a guess
+                !adm jr., 7/01
+!
+CA   CA   CA    40.000    120.00   35.00   2.41620 ! ALLOW   ARO
+                ! JES 8/25/89
+CE1  CE1  CT2    48.00    123.50   !
+                ! for 2-butene, yin/adm jr., 12/95
+CE1  CE1  CT3    48.00    123.50   ! 
+		! for 2-butene, yin/adm jr., 12/95
+CE1  CT2  CT3    32.00    112.20   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+CE2  CE1  CT2    48.00    126.00   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+CE2  CE1  CT3    47.00    125.20   ! 
+		! for propene, yin/adm jr., 12/95
+CP1  N    C      60.000   117.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  C      52.000   112.3000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  CC     52.000   112.3000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  CD     50.000   112.3000 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP2  CP1    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  CP2  CP2    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    C      60.000   117.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1   100.000   114.2000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1   100.000   111.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPA  CPB  CE1    70.000   126.7400 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPA  CPM  CPA    94.200   125.1200 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPA  NPH  CPA   139.300   103.9000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB  CE1  CE2    70.000   121.5000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPB  CPB  CE1    70.000   126.7500 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CPB  CPB  CPA    30.800   106.5100 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPH2 NR1  CPH1  130.000   107.5000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+CPH2 NR2  CPH1  130.000   104.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+CPH2 NR3  CPH1  145.000   108.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPM  CPA  CPB    61.600   124.0700 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPT  CA   CA     60.000   118.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CPT  CPT  CA     60.000   122.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CPT  CY   CA   120.000    107.40   25.00   2.26100 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CPT  NY   CA    110.000   108.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CT1  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+CT1  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1  CT1  CT1   53.350    111.00    8.00   2.56100 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92
+CT1  CT2  CA     51.800   107.5000 ! ALLOW   ALI ARO
+                ! PARALLH19 (JES)
+CT1  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1  CT2  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT1  CT2  CPH1   58.350   113.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
+CT1  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT1  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+CT2  CA   CA     45.800   122.3000 ! ALLOW   ALI ARO
+                ! PARALLH19 (JES)
+CT2  CPB  CPA    65.000   126.7400 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CPB  CPB    65.000   126.7500 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CPH1 CPH1   45.800   130.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
+CT2  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+CT2  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2  CT1  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT2  CT1  CT1   53.350    111.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  CT2  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! from CT2  CT1  C, for lactams, adm jr.
+CT2  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT3  CT2  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2  CT2  CD     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT2  CT2  CPB    70.000   113.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT2  CT2  CT2   58.350    113.60   11.16   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT2  CT3  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT2  CY   CA     45.800   129.4000 ! ALLOW ARO
+                !adm jr., 5/08/91,  indole CCDB structure search
+CT2  CY   CPT    45.800   124.0000 ! ALLOW ARO
+                !adm jr., 5/08/91,  indole CCDB structure search
+CT2  NC2  C      62.300   120.0000 ! ALLOW   ALI POL PEP ARO
+                ! 107.5->120.0 to make planar Arg (KK)
+CT2  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+CT2  OS   CD    40.000    109.60   30.00   2.26510 ! ALLOW  POL PEP
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT3  CA   CA     45.800   122.3000 ! ALLOW   ALI ARO
+                ! toluene, adm jr., 3/7/92
+CT3  CPB  CPA    65.000   126.7400 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  CPB  CPB    65.000   126.7500 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  CPH1 CPH1   45.800   130.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
+CT3  CT1  C      52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+CT3  CT1  CC     52.000   108.0000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/09/92, for ALA cter
+CT3  CT1  CT1   53.350    108.50    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT1  CT2   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT1  CT3   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT2  CA     51.800   107.5000 ! ALLOW   ALI ARO
+                ! ethylbenzene, adm jr., 3/7/92
+CT3  CT2  CPH1   58.350   113.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
+CT3  CT2  CT1   58.350    113.50   11.16   2.56100 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+CT3  CT2  CT2   58.000    115.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  CT2  CT3   53.350    114.00    8.00   2.56100 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CT3  NC2  C      62.300   120.0000 ! ALLOW   ALI POL PEP ARO
+                ! methylguanidinium, adm jr., 3/26/92
+CT3  NH1  C      50.000   120.0000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+CT3  OS   CD    40.000    109.60   30.00   2.26510 ! ALLOW  POL PEP
+                ! adm jr. 5/02/91, acetic acid pure solvent
+CT3  S    CT2    34.000    95.0000 ! ALLOW   ALI SUL ION
+                ! expt. MeEtS,    3/26/92 (FL)
+CY   CPT  CA    160.000   130.6000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CY   CPT  CPT   110.000   107.4000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+CY   CT2  CT1    58.350   114.0000 ! ALLOW ARO
+                ! from TRP crystal, JWK
+CY   CT2  CT3    58.350   114.0000 ! ALLOW ARO
+                ! from TRP crystal, JWK
+FE   NPH  CPA    96.150   128.0500 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+FE   NR2  CPH1   30.000   133.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+FE   NR2  CPH2   30.000   123.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+H    NH1  C      34.000   123.0000 ! ALLOW   PEP POL ARO
+                ! NMA Vib Modes (LK)
+H    NH1  CT1    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
+                ! NMA Vibrational Modes (LK)
+H    NH1  CT2    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
+                ! NMA Vibrational Modes (LK)
+H    NH1  CT3    35.000   117.0000 ! ALLOW   PEP POL ARO ALI
+                ! NMA Vibrational Modes (LK)
+H    NH2  CC     50.000   120.0000 ! ALLOW   POL PEP ARO
+                ! his, adm jr. 8/13/90 acetamide geometry and vibrations
+H    NH2  H      23.000   120.0000 ! ALLOW   POL
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+H    NR1  CPH1  30.000    125.50   20.00   2.15000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR1  CPH2  30.000    127.00   20.00   2.14000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR3  CPH1  25.000    126.00   15.00   2.13000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR3  CPH2  25.000    126.00   15.00   2.09000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NY   CA     28.000   126.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    NY   CPT    28.000   126.0000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    OH1  CA     65.000   108.0000 ! ALLOW   ALC ARO
+                ! JES 8/25/89 phenol
+H    OH1  CD     55.000   115.0000 ! ALLOW   ALC ARO PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+H    OH1  CT1    57.500   106.0000 ! ALLOW   ALC ARO ALI
+                ! methanol vib fit EMB 11/21/89
+H    OH1  CT2    57.500   106.0000 ! ALLOW   ALC ARO ALI
+                ! methanol vib fit EMB 11/21/89
+H    OH1  CT3    57.500   106.0000 ! ALLOW   ALC ARO ALI
+                ! methanol vib fit EMB 11/21/89
+!HA   C    C      50.000   120.5000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK from propene (JCS))
+!HA   C    CPB    50.000   120.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+!HA   C    HA     50.000   118.0000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK from propene (JCS))
+HA   CA   CA    29.000    120.00   25.00   2.15250 ! ALLOW ARO
+                ! trp, adm jr., 10/02/89
+HA   CA   CPT    41.000   122.0000 ! ALLOW   ARO
+                !adm jr., 5/08/91, indole CCDB structure search
+HA   CA   CY    32.000    125.00   25.00   2.17300 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HA   CP2  CP1   33.430    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP2  CP2   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP2  CP3   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP2  HA    35.500    109.00    5.40   1.80200 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  CP2   26.500    110.10   22.53   2.17900 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  HA    35.500    109.00    5.40   1.80200 ! ALLOW ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CPM  CPA    12.700   117.4400 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+HA   CPM  FE      0.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only (KK 05/13/91)
+HA   CS   CT3   34.600    110.10   22.53   2.17900 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CS   HA    35.500    108.40   14.00   1.77500 ! ALLOW SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT1  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA   CT1  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HA   CT1  CT1   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT1  CT2   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT1  CT3   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT1  HA    35.500    109.00    5.40   1.80200 ! TEST for test cpd
+                ! based on HA   CT2  HA
+HA   CT2  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA   CT2  CA     49.300   107.5000 ! ALLOW   ALI ARO
+                ! PARALLH19 (JES)
+HA   CT2  CC    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HA   CT2  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HA   CT2  CE1    45.00    111.50   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+HA   CT2  CPB    50.000   109.5000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+HA   CT2  CPH1   33.430   109.5000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
+HA   CT2  CT1   33.430    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+HA   CT2  CT2   26.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT2  CT3   34.600    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT2  CY     33.430   109.5000 ! ALLOW ARO
+                ! ADM JR., 10/02/89, from CT2CT2HA (U-B OMITTED), FOR JOANNA
+HA   CT2  HA    35.500    109.00    5.40   1.80200 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3  C     33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA   CT3  CA     49.300   107.5000 ! ALLOW   ALI ARO
+                ! toluene, adm jr. 3/7/92
+HA   CT3  CC    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HA   CT3  CD    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HA   CT3  CE1    42.00    111.50   ! 
+		! for 2-butene, yin/adm jr., 12/95
+HA   CT3  CPB    50.000   109.5000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+HA   CT3  CPH1   33.430   109.5000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
+HA   CT3  CS    34.600    110.10   22.53   2.17900 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT3  CT1   33.430    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane frequencies (MJF), alkane geometries (SF)
+HA   CT3  CT2   34.600    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3  CT3   37.500    110.10   22.53   2.17900 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CT3  HA    35.500    108.40    5.40   1.80200 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+HA   CY   CA    20.000    126.40   25.00   2.18600 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HA   CY   CPT   32.000    126.40   25.00   2.25500 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HE1  CE1  CE1    52.00    119.50   ! 
+		! for 2-butene, yin/adm jr., 12/95
+HE1  CE1  CE2    42.00    118.00   ! 
+		! for propene, yin/adm jr., 12/95
+HE1  CE1  CT2    40.00    116.00   ! 
+		! for 1-butene; from propene, yin/adm jr., 12/95
+HE1  CE1  CT3    22.00    117.00   ! 
+		! for propene, yin/adm jr., 12/95
+HE1  CE1  CPB    50.000   120.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+HE2  CE2  CE1    45.00    120.50   ! 
+		! for propene, yin/adm jr., 12/95
+HE2  CE2  CE2    55.50    120.50   ! 
+		! for ethene, yin/adm jr., 12/95
+HE2  CE2  HE2    19.00    119.00   ! 
+		! for propene, yin/adm jr., 12/95
+HB   CP1  C      50.000   112.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  CC     50.000   112.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  CD     50.000   112.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  CP2    35.000   118.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CT1  C      50.000   109.5000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  CC     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HB   CT1  CD     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HB   CT1  CT1    35.000   111.0000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  CT2    35.000   111.0000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  CT3    35.000   111.0000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  C      50.000   109.5000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  CC     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HB   CT2  CD     50.000   109.5000 ! ALLOW  PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+HB   CT2  HB     36.000   115.0000 ! ALLOW   PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3  C      50.000   109.5000 ! ALLOW  PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HC   NC2  C      49.000   120.0000 ! ALLOW   POL PEP ARO
+                ! 35.3->49.0 GUANIDINIUM (KK)
+HC   NC2  CT2    40.400   120.0000 ! ALLOW   POL ALI
+                ! 107.5->120.0 to make planar Arg (KK)
+HC   NC2  CT3    40.400   120.0000 ! ALLOW   POL ALI
+                ! methylguanidinium, adm jr., 3/26/92
+HC   NC2  HC     25.000   120.0000 ! ALLOW   POL
+                ! 40.0->25.0 GUANIDINIUM (KK)
+HC   NH2  CT2    50.000   111.0000 ! ALLOW   POL
+                ! from HC NH2 CT3, neutral glycine, adm jr.
+HC   NH2  CT3    50.000   111.0000 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+HC   NH2  HC     39.000   106.5000 ! ALLOW   POL
+                ! 40.0->25.0 GUANIDINIUM (KK)
+HC   NH3  CT1   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NH3  CT2   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NH3  CT3   30.000    109.50   20.00   2.07400 ! ALLOW   POL ALI
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NH3  HC     44.000   109.5000 ! ALLOW   POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+HC   NP   CP1   33.000    109.50    4.00   2.05600 ! ALLOW POL ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP3   33.000    109.50    4.00   2.05600 ! ALLOW POL ALI PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   HC     51.000   107.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HP   CA   CA    30.000    120.00   22.00   2.15250 ! ALLOW   ARO
+                ! JES 8/25/89 benzene
+HP   CA   CPT   30.000    122.00   22.00   2.14600 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HP   CA   CY    32.000    125.00   25.00   2.17300 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HP   CY   CA    32.000    126.40   25.00   2.18600 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HP   CY   CPT   32.000    126.40   25.00   2.25500 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+HR1  CPH1 CPH1  22.000    130.00   15.00   2.21500 ! ALLOW ARO
+                ! adm jr., 6/27/90, his
+HR3  CPH1 CPH1  25.000    130.00   20.00   2.20000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS   S    CT2    38.800    95.0000 ! ALLOW   SUL ION ALI
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT3    43.000    95.0000 ! ALLOW   SUL ION ALI
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HT   OT   HT     55.000   104.5200 ! ALLOW WAT
+                ! TIP3P GEOMETRY, ADM JR.
+N    C    CP1    20.000   112.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT2    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT3    20.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  C      50.000   108.2000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  CC     50.000   108.2000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  CD     50.000   108.2000 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  CP2    70.000   110.8000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP1  HB     48.000   112.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP3  CP2    70.000   110.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CP3  HA     48.000   108.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2  C    NC2   52.000    120.00   90.00   2.36420 ! ALLOW   POL PEP ARO
+                ! changed from 60.0/120.3 for guanidinium (KK)
+NC2  CT2  CT2    67.700   107.5000 ! ALLOW   ALI POL
+                ! arg, (DS)
+NC2  CT2  HA     51.500   107.5000 ! ALLOW   ALI POL
+                ! arg, (DS)
+NC2  CT3  HA     51.500   107.5000 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+NH1  C    CP1    80.000   116.5000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CT1    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+NH1  C    CT2    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+NH1  C    CT3    80.000   116.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA Vib Modes (LK)
+NH1  CT1  C      50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  CC     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH1  CT1  CD     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/02/91, acetic acid pure solvent
+NH1  CT1  CT1    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  CT2    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  CT3    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT1  HB     48.000   108.0000 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT2  C      50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT2  CC     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/20/92, for asn,asp,gln,glu and cters
+NH1  CT2  CD     50.000   107.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/02/91, acetic acid pure solvent
+NH1  CT2  CT2    70.000   113.5000 ! ALLOW   ALI PEP POL ARO
+                ! from NH1  CT1  CT2, for lactams, adm jr.
+NH1  CT2  HA     51.500   109.5000 ! ALLOW   ALI PEP POL ARO
+                ! from NH1  CT3  HA, for lactams, adm jr.
+NH1  CT2  HB     48.000   108.0000 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  CT3  HA     51.500   109.5000 ! ALLOW   ALI PEP POL ARO
+                ! NMA crystal (JCS)
+NH2  CC   CP1    80.000   112.5000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CT1   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  CC   CT2   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  CC   CT3   50.000    116.50   50.00   2.45000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2  CC   HA    44.000    111.00   50.00   1.98000 ! ALLOW POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+NH2  CT2  HA    38.000    109.50   50.00   2.14000
+                !from NH2  CT3  HA, neutral lysine
+NH2  CT2  HB    38.000    109.50   50.00   2.14000
+                !from NH2  CT3  HA, neutral glycine, adm jr.
+NH2  CT2  CD    52.000   108.0000
+                !from CT2 CT2 CD, neutral glycine, adm jr.
+NH2  CT2  CT2    67.700   110.0000 ! ALLOW   ALI POL
+                !from NH3  CT2  CT2, neutral lysine
+NH2  CT3  HA    38.000    109.50   50.00   2.14000 ! ALLOW POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+NH3  CT1  C      43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  CC     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH3  CT1  CT1    67.700   110.0000 ! ALLOW   ALI POL
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  CT2    67.700   110.0000 ! ALLOW   ALI POL
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  CT3    67.700   110.0000 ! ALLOW   ALI POL
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT1  HB     51.500   107.5000 ! ALLOW   ALI POL PEP
+                ! new aliphatics, adm jr., 2/3/92
+NH3  CT2  C      43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! alanine (JCS)
+NH3  CT2  CC     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH3  CT2  CD     43.700   110.0000 ! ALLOW   PEP POL ARO ALI
+                ! adm jr. 5/02/91, acetic acid pure solvent
+NH3  CT2  CT2    67.700   110.0000 ! ALLOW   ALI POL
+                ! alanine (JCS)
+NH3  CT2  CT3    67.700   110.0000 ! ALLOW   ALI POL
+                ! alanine (JCS)
+NH3  CT2  HA    45.000    107.50   35.00   2.10100 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3  CT2  HB     51.500   107.5000 ! ALLOW   ALI POL PEP
+                ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK)
+NH3  CT3  HA    45.000    107.50   35.00   2.10100 ! ALLOW   ALI POL
+                ! new stretch and bend; methylammonium (KK 03/10/92)
+NP   CP1  C      50.000   106.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CC     50.000   106.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CD     50.000   106.0000 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CP2    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  HB     51.500   107.5000 ! ALLOW ALI POL PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP3  CP2    70.000   108.5000 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP3  HA     51.500   109.1500 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NPH  CPA  CPB   122.000   111.5400 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPA  CPM    88.000   124.3900 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  FE   CM     50.000    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+NPH  FE   CPM     0.000    45.0000 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only  (KK 05/13/91)
+NPH  FE   NPH    14.390    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1  CPH1 CPH1  130.000   106.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR1  CPH1 CT2    45.800   124.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR1  CPH1 CT3    45.800   124.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR1  CPH1 HR3   25.000    124.00   20.00   2.14000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR1  CPH2 HR1   25.000    122.50   20.00   2.14000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR2  CPH1 CPH1  130.000   110.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1 CT2    45.800   120.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR2  CPH1 HR3   25.000    120.00   20.00   2.14000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR2  CPH2 HR1   25.000    125.00   20.00   2.12000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR2  CPH2 NR1   130.000   112.5000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR2  FE   CM     50.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+NR2  FE   NPH    50.000    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+NR3  CPH1 CPH1  145.000   108.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR3  CPH1 CT2    45.800   122.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR3  CPH1 HR1   22.000    122.00   15.00   2.18000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH2 HR2   32.000    126.00   25.00   2.14000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH2 NR3   145.000   108.0000 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NY   CA   CY   120.000    110.00   25.00   2.24000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   CA   HA    32.000    125.00   25.00   2.17700 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+NY   CA   HP    32.000    125.00   25.00   2.17700 ! ALLOW   ARO
+                ! JWK 05/14/91 new theta0 and r0UB from indole
+NY   CPT  CA    160.000   130.6000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+NY   CPT  CPT   110.000   107.4000 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+O    C    CP1    80.000   118.0000 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CT1    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT2    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT3    80.000   121.0000 ! ALLOW   ALI PEP POL ARO
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    H      50.000   121.7000 ! ALLOW   PEP POL ARO
+                ! acetaldehyde (JCS)
+O    C    N      80.000   122.5000 ! ALLOW PRO PEP POL ARO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    NH1    80.000   122.5000 ! ALLOW   PEP POL ARO
+                ! NMA Vib Modes (LK)
+O    CC   CP1    80.000   118.0000 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CT1   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/10/91, acetamide update
+O    CC   CT2   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/10/91, acetamide update
+O    CC   CT3   15.000    121.00   50.00   2.44000 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 4/10/91, acetamide update
+O    CC   HA     44.000   122.0000 ! ALLOW POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+O    CC   NH2   75.000    122.50   50.00   2.37000 ! ALLOW   POL PEP ARO
+                ! adm jr. 4/10/91, acetamide update
+OB   CD   CP1   70.000    125.00   20.00   2.44200 ! ALLOW ALI PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OB   CD   CT1   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OB   CD   CT2   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OB   CD   CT3   70.000    125.00   20.00   2.44200 ! ALLOW   ALI PEP POL ARO
+                ! adm jr. 5/02/91, acetic acid pure solvent
+OC   CA   CA     40.000   120.0000 ! ALLOW  POL ARO
+                ! adm jr. 8/27/91, phenoxide
+OC   CC   CP1   40.000    118.00   50.00   2.38800 ! ALLOW ALI PEP POL ARO ION PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CT1   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CC   CT2   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CC   CT3   40.000    118.00   50.00   2.38800 ! ALLOW   ALI PEP POL ARO ION
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CC   OC   100.000    124.00   70.00   2.22500 ! ALLOW   POL ION PEP ARO
+                ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC   CT2  CT3    65.000   122.0000 ! ALLOW  ALC
+                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC   CT2  HA     65.000   118.3000 ! ALLOW  ALC
+                ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC   CT3  HA     65.000   118.3000 ! ALLOW  ALC
+                ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OH1  CA   CA     45.200   120.0000 ! ALLOW   ARO ALC
+                ! PARALLH19 WITH [122.3] (JES)
+OH1  CD   CT2    55.000   110.5000 ! ALLOW   ALI PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid vibrations
+OH1  CD   CT3    55.000   110.5000 ! ALLOW   ALI PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid vibrations
+OH1  CD   OB    50.000    123.00  210.00   2.26200 ! ALLOW   PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid vibrations
+OH1  CT1  CT1    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT1  CT3    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT1  HA     45.900   108.8900 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  CT1    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  CT2    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  CT3    75.700   110.1000 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT2  HA     45.900   108.8900 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OH1  CT3  HA     45.900   108.8900 ! ALLOW   ALI ALC ARO
+                ! MeOH, EMB, 10/10/89
+OM   CM   FE     35.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+OM   FE   NPH     5.000    90.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+OM   OM   FE      0.000   180.0000 ! ALLOW HEM
+                ! Heme (6-liganded): ligand links (KK 05/13/91)
+OS   CD   CP1   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OS   CD   CT1   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS   CD   CT2   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS   CD   CT3   55.000    109.00   20.00   2.32600 ! ALLOW POL PEP
+                ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS   CD   OB    90.000    125.90  160.00   2.25760 ! ALLOW  PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OS   CT2  HA     60.000   109.5000 ! ALLOW PEP POL
+                ! adm jr. 4/05/91, for PRES CT1 from methyl acetate
+OS   CT3  HA     60.000   109.5000 ! ALLOW PEP POL
+                ! adm jr. 4/05/91, for PRES CT1 from methyl acetate
+S    CT2  CT1    58.000   112.5000 ! ALLOW   ALI SUL ION
+                ! as in expt.MeEtS & DALC crystal,  5/15/92
+S    CT2  CT2    58.000   114.5000 ! ALLOW   ALI SUL ION
+                ! expt. MeEtS,     3/26/92 (FL)
+S    CT2  CT3    58.000   114.5000 ! ALLOW   ALI SUL ION
+                ! expt. MeEtS,     3/26/92 (FL)
+S    CT2  HA     46.100   111.3000 ! ALLOW   ALI SUL ION
+                ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
+S    CT3  HA     46.100   111.3000 ! ALLOW   ALI SUL ION
+                ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
+SM   CT2  CT1    58.000   112.5000 ! ALLOW   ALI SUL ION
+                ! as in expt.MeEtS & DALC crystal,  5/15/92
+SM   CT2  CT2    58.000   112.5000 ! ALLOW   ALI SUL ION
+                ! as in expt.MeEtS & DALC crystal,  5/15/92
+SM   CT2  CT3    58.000   112.5000 ! ALLOW   ALI SUL ION
+                ! as in expt.MeEtS & DALC crystal,  5/15/92
+SM   CT2  HA     38.000   111.0000 ! ALLOW   ALI SUL ION
+                ! new S-S atom type 8/24/90
+SM   CT3  HA     38.000   111.0000 ! ALLOW   ALI SUL ION
+                ! new S-S atom type 8/24/90
+SM   SM   CT2    72.500   103.3000 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SM   SM   CT3    72.500   103.3000 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SS   CS   CT3    55.000   118.0000 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+SS   CS   HA     40.000   112.3000 ! ALLOW SUL
+                ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+
+DIHEDRALS
+!
+!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
+!
+!Kchi: kcal/mole
+!n: multiplicity
+!delta: degrees
+!
+!atom types             Kchi    n   delta
+!
+!Neutral N terminus
+NH2  CT1  C    O        0.0000  1     0.00
+NH2  CT1  C    NH1      0.0000  1     0.00 
+H    NH2  CT1  CT1      0.0000  1     0.00
+H    NH2  CT1  C        0.000   1     0.00
+H    NH2  CT1  HB       0.110   3     0.00   ! From LSN HC-NH2-CT2-HA
+H    NH2  CT1  CT2      0.110   3     0.00   ! From LSN HC-NH2-CT2-CT2
+H    NH2  CT1  CT3      0.110   3     0.00   ! From LSN HC-NH2-CT2-CT2
+!Heme to Sulfate (PSUL) link
+X    FE   SS   X        0.0000  4     0.00 ! guess
+                !adm jr., 7/01
+X    CS   SS   X        0.0000  3     0.20 ! guess
+                !from methanethiol, HS S CT3 HA
+                !adm jr., 7/01
+
+C    CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+C    CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+C    N    CP1  C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CA   CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89
+CA   CPT  CPT  CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CA   CT2  CT1  C        0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+CA   CY   CPT  CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+CA   NY   CPT  CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CC   CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CC   CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+CC   CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CC   CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c
+CD   CP1  N    C        0.0000  1   180.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CD   CT1  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CD   CT2  NH1  C        0.2000  1   180.00 ! ALLOW PEP POL
+                ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c
+CE1  CE1  CT3  HA       0.0300  3     0.00 ! 
+		! for butene, yin/adm jr., 12/95
+CE2  CE1  CT2  CT3      0.5000  1   180.00 !
+                ! 1-butene, adm jr., 2/00 update
+CE2  CE1  CT2  CT3      1.3000  3   180.00 !
+		! 1-butene, adm jr., 2/00 update
+CE2  CE1  CT2  HA       0.1200  3     0.00 ! 
+		! for butene, yin/adm jr., 12/95
+CE2  CE1  CT3  HA       0.0500  3   180.00 ! 
+		! for propene, yin/adm jr., 12/95
+CP1  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP3  N    C        0.0000  3   180.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP3  N    CP1      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2  CP3  NP   CP1      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    C    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    C    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1  C        0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1  CC       0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  N    CP1  CP2      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  C        0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  CC       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  CD       0.0800  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3  NP   CP1  CP2      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPH2 NR1  CPH1 CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPH2 NR2  CPH1 CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPH2 NR3  CPH1 CPH1    12.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+CPT  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CPT  CPT  CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CPT  CPT  CY   CA       4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CPT  CPT  NY   CA       5.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CT1  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT1  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT1  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT1  CT2  CA   CA       0.2300  2   180.00 ! ALLOW   ARO ALI
+                ! ethylbenzene ethyl rotation, adm jr. 3/7/92
+CT1  CT2  CPH1 CPH1     0.2000  1     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT1  CT2  CPH1 CPH1     0.2700  2     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT1  CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT1  CT2  CY   CA       0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT1  CT2  CY   CPT      0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT1  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2  C    NH1  CT2      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2  C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2  C    NH1  CT3      1.6000  1     0.00 !  ALLOW PEP
+                ! from CT2  C    NH1  CT2, adm jr. 10/21/96
+CT2  C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! from CT2  C    NH1  CT2, adm jr. 10/21/96
+CT2  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 toluene and ethylbenzene
+CT2  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
+CT2  CPH1 NR2  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2
+CT2  CPH1 NR3  CPH2     2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+CT2  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT2  CT2  CPH1 CPH1     0.4000  1     0.00 ! ALLOW ARO
+                ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89
+CT2  CT2  CT2  CT2      0.1500  1     0.00 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92, butane trans/gauche
+CT2  CT2  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! from CT2  CT1  NH1  C, for lactams, adm jr.
+CT2  CY   CPT  CA       3.0000  2   180.00 ! ALLOW ARO
+                ! JWK
+CT2  CY   CPT  CPT      3.0000  2   180.00 ! ALLOW ARO
+                !JWK
+CT2  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2  NH1  C    CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2  NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2  SM   SM   CT2      1.0000  1     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CT2  SM   SM   CT2      4.1000  2     0.00 ! ALLOW   ALI SUL ION
+                ! mp 6-311G** dimethyldisulfide,  3/26/92 (FL)
+CT2  SM   SM   CT2      0.9000  3     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CT3  C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  C    NH1  CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3  C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3  C    NH1  CT2      1.6000  1     0.00 !  ALLOW PEP
+                ! for acetylated GLY N-terminus, adm jr.
+CT3  C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! for acetylated GLY N-terminus, adm jr.
+CT3  C    NH1  CT3      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3  C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! toluene, adm jr., 3/7/92
+CT3  CE1  CE2  HE2      5.2000  2   180.00 ! 
+		! for propene, yin/adm jr., 12/95
+CT3  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
+CT3  CT1  NH1  C        1.8000  1     0.00 ! ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT3  CT2  CA   CA       0.2300  2   180.00 ! ALLOW   ARO ALI
+                ! ethylbenzene ethyl rotation, adm jr. 3/7/92
+CT3  CT2  CPH1 CPH1     0.2000  1     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3  CT2  CPH1 CPH1     0.2700  2     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3  CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3  CT2  CT2  CT2      0.1500  1     0.00 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92, butane trans/gauche
+CT3  CT2  CT2  CT3      0.1500  1     0.00 ! ALLOW ALI
+                ! alkane update, adm jr., 3/2/92, butane trans/gauche
+CT3  CT2  CY   CA       0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT3  CT2  CY   CPT      0.2300  2   180.00 ! ALLOW ARO
+                ! from ethylbenzene, adm jr., 3/7/92
+CT3  CT2  S    CT3      0.2400  1   180.00 ! ALOW    ALI SUL ION
+                ! expt. MeEtS,      3/26/92 (FL)
+CT3  CT2  S    CT3      0.3700  3     0.00 ! ALOW    ALI SUL ION
+                ! DTN 8/24/90
+CT3  NH1  C    CP1      1.6000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3  NH1  C    CT1      1.6000  1     0.00 !  ALLOW PEP
+                ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3  NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3  S    CT2  CT2      0.2400  1   180.00 ! ALOW    ALI SUL ION
+                ! expt. MeEtS,      3/26/92 (FL)
+CT3  S    CT2  CT2      0.3700  3     0.00 ! ALOW    ALI SUL ION
+                ! expt. MeEtS,      3/26/92 (FL)
+CT3  SM   SM   CT3      1.0000  1     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CT3  SM   SM   CT3      4.1000  2     0.00 ! ALLOW   ALI SUL ION
+                ! mp 6-311G** dimethyldisulfide,   3/26/92 (FL)
+CT3  SM   SM   CT3      0.9000  3     0.00 ! ALLOW   ALI SUL ION
+                ! improved CSSC dihedral in DMDS  5/15/92 (FL)
+CY   CA   NY   CPT      5.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CY   CPT  CA   CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+CY   CPT  CPT  CA      10.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+H    NH1  C    CP1      2.5000  2   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+H    NH1  C    CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+H    NH1  C    CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+H    NH1  C    CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+H    NH1  CT1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT1  CC       0.0000  1     0.00 ! ALLOW PEP POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+H    NH1  CT1  CD       0.0000  1     0.00 ! ALLOW PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+H    NH1  CT1  CT1      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT1  CT2      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT1  CT3      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT2  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH1  CT2  CC       0.0000  1     0.00 ! ALLOW PEP POL
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+H    NH1  CT2  CD       0.0000  1     0.00 ! ALLOW PEP POL
+                ! adm jr. 5/02/91, acetic acid pure solvent
+H    NH1  CT2  CT2      0.0000  1     0.00 ! ALLOW PEP
+                ! from H    NH1  CT2  CT3, for lactams, adm jr.
+H    NH1  CT2  CT3      0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+H    NH2  CC   CT1      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+H    NH2  CC   CT2      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+H    NH2  CC   CT3      1.4000  2   180.00 !  ALLOW   PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+H    NH2  CC   CP1      2.5000  2   180.00 ! ALLOW PEP POL ARO PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+H    NR1  CPH1 CPH1     1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/20/89
+H    NR1  CPH1 CT2      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
+H    NR1  CPH1 CT3      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
+H    NR3  CPH1 CPH1     1.4000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+H    NR3  CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
+H    NR3  CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
+H    NY   CA   CY       0.8000  2   180.00 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    NY   CPT  CA       0.8000  2   180.00 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+H    NY   CPT  CPT      0.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+H    OH1  CA   CA       0.9900  2   180.00 ! ALLOW   ARO ALC
+                ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92
+H    OH1  CT1  CT1      1.3300  1     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT1      0.1800  2     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT1      0.3200  3     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT3      1.3300  1     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT3      0.1800  2     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT1  CT3      0.3200  3     0.00 ! ALLOW ALC
+                ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT1      1.3000  1     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT1      0.3000  2     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT1      0.4200  3     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT2      1.3000  1     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT2      0.3000  2     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT2      0.4200  3     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT3      1.3000  1     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT3      0.3000  2     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H    OH1  CT2  CT3      0.4200  3     0.00 ! ALLOW ALC
+                ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+HA   CA   CA   CA       3.5000  2   180.00 ! ALLOW ARO
+                ! adm jr., 10/02/89
+HA   CA   CA   CPT      3.5000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CA   CA   HA       2.5000  2   180.00 ! ALLOW ARO
+                ! ADM JR., 10/02/89
+HA   CA   CPT  CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! TRP (JES)
+HA   CA   CPT  CY       4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CA   CY   CPT      1.2000  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CA   CY   CT2      1.2000  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CA   NY   CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CA   NY   H        1.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CC   NH2  H        1.4000  2   180.00 !  ALLOW PEP POL
+                ! adm jr. 4/10/91, acetamide update
+HA   CP3  N    C        0.0000  3   180.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  N    CP1      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CP3  NP   CP1      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA   CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+HA   CT2  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
+HA   CT2  CY   CA       0.2500  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CT2  CY   CPT      0.2500  2   180.00 ! ALLOW ARO
+                ! JWK
+HA   CT2  NH1  C        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT2  NH1  H        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT2  S    CT3      0.2800  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+HA   CT3  CPH1 CPH1     0.0000  3     0.00 ! ALLOW ARO
+                ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
+HA   CT3  CS   HA       0.1600  3     0.00 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA   CT3  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+HA   CT3  NH1  C        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT3  NH1  H        0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA   CT3  S    CT2      0.2800  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+HA   CY   CA   CPT      1.2000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CY   CA   HA       1.2000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CY   CPT  CA       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HA   CY   CPT  CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+HE1  CE1  CE1  HE1      1.0000  2   180.00 ! 
+                ! 2-butene, adm jr., 8/98 update
+CT3  CE1  CE1  HE1      1.0000  2   180.00 !
+                ! 2-butene, adm jr., 8/98 update
+HE1  CE1  CE2  HE2      5.2000  2   180.00 ! 
+		! for propene, yin/adm jr., 12/95
+HE1  CE1  CT2  HA       0.0000  3     0.00
+		! butene, adm jr., 2/00 update
+HE1  CE1  CT2  CT3      0.1200  3     0.00 ! 
+		! for butene, yin/adm jr., 12/95
+HE1  CE1  CT3  HA       0.0000  3     0.00
+		! butene, adm jr., 2/00 update
+HE2  CE2  CE1  CT2      5.2000  2   180.00 ! 
+		! for butene, yin/adm jr., 12/95
+HE2  CE2  CE1  CPB      5.2000  2   180.00 !
+                ! for vinyl, from butene, yin/adm jr., 12/95
+HB   CP1  N    C        0.8000  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  N    CP3      0.1000  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CP1  NP   CP3      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB   CT1  NH1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT1  NH1  H        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  NH1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT2  NH1  H        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3  NH1  C        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HB   CT3  NH1  H        0.0000  1     0.00 ! ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+HC   NH2  CT2  CT2       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral lysine
+HC   NH2  CT2  HA       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral lysine
+HC   NH2  CT2  HB       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral glycine, adm jr.
+HC   NH2  CT2  CD       0.1100  3     0.00
+                !from X CT3 NH2 X, neutral glycine, adm jr.
+HC   NP   CP1  C        0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  CC       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  CD       0.0800  3     0.00 ! ALLOW PRO PEP
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  CP2      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP1  HB       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP3  CP2      0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC   NP   CP3  HA       0.0800  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HP   CA   CA   CA       4.2000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 benzene
+HP   CA   CA   CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CA   CA   CT2      4.2000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 toluene and ethylbenzene
+HP   CA   CA   CT3      4.2000  2   180.00 ! ALLOW   ARO
+                ! toluene, adm jr., 3/7/92
+HP   CA   CA   HP       2.4000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 benzene
+HP   CA   CPT  CPT      3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK indole 05/14/91
+HP   CA   CPT  CY       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CA   CY   CPT      2.0000  2   180.00 ! ALLOW ARO
+                !adm jr., 12/30/91, for jwk
+HP   CA   CY   CT2      1.2000  2   180.00 ! ALLOW ARO
+                ! JWK indole 05/14/91
+HP   CA   NY   CPT      2.0000  2   180.00 ! ALLOW   ARO
+                !adm jr., 12/30/91, for jwk
+HP   CA   NY   H        0.4000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CY   CA   HP       1.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CY   CPT  CA       2.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HP   CY   CPT  CPT      2.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+HR1  CPH1 CPH1 CT2      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH1 CPH1 CT3      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH1 CPH1 HR1      1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90, his
+HR1  CPH1 NR3  CPH2     2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH1 NR3  H        3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2 NR1  CPH1     3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2 NR1  H        1.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR1  CPH2 NR2  CPH1     3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR2  CPH2 NR3  CPH1     3.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+HR2  CPH2 NR3  H        0.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90, YES, 0.0
+HR3  CPH1 CPH1 CT2      2.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 CPH1 CT3      2.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 CPH1 HR3      2.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR1  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR1  H        1.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR2  CPH2     3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS   S    CT2  CT1      0.2400  1     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT2  CT1      0.1500  2     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT2  CT1      0.2700  3     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT2  CT3      0.2400  1     0.00 ! ALLOW   ALI SUL ION
+                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS   S    CT2  CT3      0.1500  2     0.00 ! ALLOW   ALI SUL ION
+                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS   S    CT2  CT3      0.2700  3     0.00 ! ALLOW   ALI SUL ION
+                ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS   S    CT2  HA       0.2000  3     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HS   S    CT3  HA       0.2000  3     0.00 ! ALLOW   ALI SUL ION
+                ! methanethiol pure solvent, adm jr., 6/22/92
+N    C    CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  HB       0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  CT1      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  CT2      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  CT3      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT1  HB       0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT2  HB       0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    C    CT3  HA       0.0000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N    CT1  CT2  CA       0.0400  3     0.00 ! ALLOW   ARO
+                ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+NH1  C    CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  HB       0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  C    CT1  CT1      0.0000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1  C    CT1  CT2      0.0000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1  C    CT1  CT3      0.0000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1  C    CT1  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  C    CT1  NH1      0.6000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH1  C    CT2  CT2      0.0000  1     0.00 !   ALLOW PEP
+                ! from NH1  C    CT1  CT2, for lactams, adm jr.
+NH1  C    CT2  HA       0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+NH1  C    CT2  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+NH1  C    CT2  NH1      0.6000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH1  C    CT3  HA       0.0000  3     0.00 ! ALLOW PEP
+                ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+NH1  CT1  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1  CT2  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  CP2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  HB       0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2  CC   CT2  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+NH3  CT1  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH3  CT1  C    NH1      0.6000  1     0.00 ! ALLOW PEP PRO
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH3  CT1  CC   NH2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+NH3  CT2  C    N        0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH3  CT2  C    NH1      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! adm jr. 3/24/92, for PRES GLYP
+NH3  CT2  CC   NH2      0.4000  1     0.00 ! ALLOW PEP PRO
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+NP   CP1  C    N        0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  C    NH1      0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP   CP1  CC   NH2      0.3000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NR1  CPH1 CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
+NR1  CPH1 CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
+NR1  CPH1 CPH1 HR3      3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR1  CPH1 CT2  CT1      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT2  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH1 CT3  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1  CPH2 NR2  CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1 CPH1 CT2      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
+NR2  CPH1 CPH1 CT3      3.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
+NR2  CPH1 CPH1 HR3      3.0000  2   180.00 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR2  CPH1 CPH1 NR1     14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH1 CT2  CT1      0.1900  3     0.00 ! ALLOW ARO
+                ! HIS CB-CG TORSION,
+NR2  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
+                ! HIS CB-CG TORSION,
+NR2  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
+                ! HIS CB-CG TORSION,
+NR2  CPH1 CT2  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR2  CPH1 CT3  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR2  CPH2 NR1  CPH1    14.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR2  CPH2 NR1  H        1.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR3  CPH1 CPH1 CT2      2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CPH1 CT3      2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CPH1 HR1      2.5000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CPH1 NR3     12.0000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH1 CT2  CT1      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT2  CT2      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT2  CT3      0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT2  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH1 CT3  HA       0.1900  3     0.00 ! ALLOW ARO
+                ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3  CPH2 NR3  CPH1    12.0000  2   180.00 ! ALLOW ARO
+                ! his, ADM JR., 7/20/89
+NR3  CPH2 NR3  H        1.4000  2   180.00 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NY   CA   CY   CPT      4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CA   CY   CT2      3.5000  2   180.00 ! ALLOW ARO
+                ! JWK
+NY   CA   CY   HA       3.5000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+NY   CA   CY   HP       3.5000  2   180.00 ! ALLOW   ARO
+                ! JWK indole 05/14/91
+NY   CPT  CA   CA       2.8000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CPT  CA   HA       4.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 09/05/89
+NY   CPT  CA   HP       3.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CPT  CPT  CA      10.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+NY   CPT  CPT  CY       5.0000  2   180.00 ! ALLOW   ARO
+                ! JWK 05/14/91 fit to indole
+O    C    CP1  CP2      0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  HB       0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    CT1  CT1      1.4000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O    C    CT1  CT2      1.4000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O    C    CT1  CT3      1.4000  1     0.00 !   ALLOW PEP
+                ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O    C    CT1  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT1  NH1      0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT1  NH3      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! Backbone parameter set made complete RLD 8/8/90
+O    C    CT2  CT2      1.4000  1     0.00 !   ALLOW PEP
+                ! from O    C    CT1  CT2, for lactams, adm jr.
+O    C    CT2  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    C    CT2  HB       0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT2  NH1      0.0000  1     0.00 !   ALLOW PEP
+                ! Alanine Dipeptide ab initio calc's (LK)
+O    C    CT2  NH3      0.0000  1     0.00 ! ALLOW PEP PRO
+                ! Backbone parameter set made complete RLD 8/8/90
+O    C    CT3  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    C    N    CP1      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    N    CP1      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    N    CP3      2.7500  2   180.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    N    CP3      0.3000  4     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    C    NH1  CT1      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    C    NH1  CT2      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    C    NH1  CT3      2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    C    NH1  H        2.5000  2   180.00 !  ALLOW PEP
+                ! Gives appropriate NMA cis/trans barrier. (LK)
+O    CC   CP1  CP2      0.4000  1   180.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  CP2      0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  HB       0.4000  1     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  HB       0.6000  2     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CP1  N       -0.3000  4     0.00 ! ALLOW PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O    CC   CT2  HA       0.0000  3   180.00 ! ALLOW POL
+                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+O    CC   NH2  H        1.4000  2   180.00 !  ALLOW PEP POL ARO PRO
+                ! adm jr. 4/10/91, acetamide update
+OB   CD   OS   CT2      0.9650  1   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OB   CD   OS   CT2      3.8500  2   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OB   CD   OS   CT3      0.9650  1   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OB   CD   OS   CT3      3.8500  2   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+OC   CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! adm jr. 8/27/91, phenoxide
+OC   CA   CA   HP       4.2000  2   180.00 ! ALLOW   ARO
+                ! adm jr. 8/27/91, phenoxide
+OC   CC   CP1  CP2      0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CP1  HB       0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CP1  N        0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CP1  NP       0.1600  3     0.00 ! ALLOW PEP PRO POL
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC   CC   CT1  NH3      3.2000  2   180.00 ! ALLOW PEP PRO
+                ! adm jr. 4/17/94, zwitterionic glycine
+OC   CC   CT2  NH3      3.2000  2   180.00 ! ALLOW PEP PRO
+                ! adm jr. 4/17/94, zwitterionic glycine
+OH1  CA   CA   CA       3.1000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 phenol
+OH1  CA   CA   HP       4.2000  2   180.00 ! ALLOW   ARO
+                ! JES 8/25/89 phenol
+S    CT2  CT2  HA       0.0100  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+SM   CT2  CT2  HA       0.0100  3     0.00 ! ALLOW   ALI SUL ION
+                ! DTN 8/24/90
+SM   SM   CT2  CT1      0.3100  3     0.00 ! ALLOW  SUL ALI
+                ! S-S for cys-cys, dummy parameter for now ... DTN  9/04/90
+SM   SM   CT2  CT2      0.3100  3     0.00 ! ALLOW  SUL ALI
+                ! S-S for cys-cys, dummy parameter for now ... DTN  9/04/90
+SM   SM   CT2  HA       0.1580  3     0.00 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SM   SM   CT3  HA       0.1580  3     0.00 ! ALLOW   ALI SUL ION
+                ! expt. dimethyldisulfide,    3/26/92 (FL)
+SS   CS   CT3  HA       0.1500  3     0.00 ! ALLOW SUL
+                ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+!X    C    C    X        4.0000  2   180.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    C    NC2  X        2.2500  2   180.00 ! ALLOW   PEP POL ARO
+                ! 9.0->2.25 GUANIDINIUM (KK)
+X    CD   OH1  X        2.0500  2   180.00 ! ALLOW   PEP POL ARO ALC
+                ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier
+X    CD   OS   X        2.0500  2   180.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CE1  CE1  X        0.1500  1     0.00
+                ! 2-butene, adm jr., 2/00 update
+X    CE1  CE1  X        8.5000  2   180.00
+                ! 2-butene, adm jr., 2/00 update
+X    CE2  CE2  X        4.9000  2   180.00 ! 
+		! for ethene, yin/adm jr., 12/95
+X    CP1  C    X        0.0000  6   180.00 ! ALLOW   POL PEP PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CP1  CC   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! changed to 0.0 RLD 5/19/92
+X    CP1  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+X    CP1  CP2  X        0.1400  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CP2  CP2  X        0.1600  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CP3  CP2  X        0.1400  3     0.00 ! ALLOW PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X    CPA  CPB  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+X    CPA  CPM  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+X    CPB  CE1  X        3.0000  2   180.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    CPB  CPB  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+X    CPB  CT2  X        0.0000  6     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    CPB  CT3  X        0.0000  6     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+X    CPT  CPT  X        0.0000  2   180.00 ! ALLOW   ARO
+                ! JWK indole 05/14/91
+X    CT1  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
+                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X    CT1  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT1  CT1  X        0.2000  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT1  CT2  X        0.2000  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT1  CT3  X        0.2000  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT1  NH3  X        0.1000  3     0.00 ! ALLOW   ALI POL
+                ! 0.715->0.10 METHYLAMMONIUM (KK)
+X    CT1  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
+                ! EMB  11/21/89 methanol vib fit
+X    CT1  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT2  CA   X        0.0000  6     0.00 ! ALLOW   ALI ARO
+                ! toluene, adm jr., 3/7/92
+X    CT2  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
+                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X    CT2  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT2  CT2  X        0.1950  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT2  CT3  X        0.1600  3     0.00 ! ALLOW   ALI
+                ! rotation barrier in Ethane (SF)
+X    CT2  NC2  X        0.0000  6   180.00 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+X    CT2  NH3  X        0.1000  3     0.00 ! ALLOW   ALI POL
+                ! 0.715->0.10 METHYLAMMONIUM (KK)
+X    CT2  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
+                ! EMB  11/21/89 methanol vib fit
+X    CT2  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT3  CA   X        0.0000  6     0.00 ! ALLOW   ALI ARO
+                ! toluene, adm jr., 3/7/92
+X    CT3  CC   X        0.0500  6   180.00 ! ALLOW   POL PEP
+                ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X    CT3  CD   X        0.0000  6   180.00 ! ALLOW   POL PEP
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    CT3  CT3  X        0.1550  3     0.00 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+X    CT3  NC2  X        0.0000  6   180.00 ! ALLOW   ALI POL
+                ! methylguanidinium, adm jr., 3/26/92
+X    CT3  NH2  X        0.1100  3     0.00 ! ALLOW   POL
+                ! methylamine geom/freq, adm jr., 6/2/92
+X    CT3  NH3  X        0.0900  3     0.00 ! ALLOW   ALI POL
+                ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92
+X    CT3  OH1  X        0.1400  3     0.00 ! ALLOW   ALI ALC ARO
+                ! EMB  11/21/89 methanol vib fit
+X    CT3  OS   X       -0.1000  3     0.00 ! ALLOW   PEP POL
+                ! adm jr. 3/19/92, from lipid methyl acetate
+X    FE   CM   X        0.0500  4     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): ligands (KK 05/13/91)
+X    FE   NPH  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): for "ic para" only (KK 05/13/91)
+X    FE   NR2  X        0.0500  4     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): from param19.inp
+X    FE   OM   X        0.0000  4     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): ligands (KK 05/13/91)
+X    NPH  CPA  X        0.0000  2     0.00 ! ALLOW HEM
+                ! Heme (6-liganded): dummy for "auto dihe" (KK 05/13/91)
+
+IMPROPER
+!
+!V(improper) = Kpsi(psi - psi0)**2
+!
+!Kpsi: kcal/mole/rad**2
+!psi0: degrees
+!note that the second column of numbers (0) is ignored
+!
+!atom types           Kpsi                   psi0
+!
+CPB  CPA  NPH  CPA    20.8000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB  X    X    CE1    90.0000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT2  X    X    CPB    90.0000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+CT3  X    X    CPB    90.0000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+!HA   C    C    HA     20.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK, from propene (JCS))
+HA   CPA  CPA  CPM    29.4000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+!HA   CPB  C    C      20.0000         0      0.0000 ! ALLOW HEM ARO
+                ! Heme (6-liganded): substituents (KK 05/13/91)
+!HA   HA   C    C      20.0000         0    180.0000 ! ALLOW   PEP POL ARO
+                ! Heme vinyl substituent (KK, from propene (JCS))
+HE2  HE2  CE2  CE2     3.0            0      0.00   ! 
+		! for ethene, yin/adm jr., 12/95
+HR1  NR1  NR2  CPH2    0.5000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+HR1  NR2  NR1  CPH2    0.5000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+HR3  CPH1 NR1  CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR2  CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  CPH1 NR3  CPH1    1.0000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  NR1  CPH1 CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3  NR2  CPH1 CPH1    0.5000         0      0.0000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+N    C    CP1  CP3     0.0000         0      0.0000 ! ALLOW PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+NC2  X    X    C      40.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! 5.75->40.0 GUANIDINIUM (KK)
+NH1  X    X    H      20.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! NMA Vibrational Modes (LK)
+NH2  X    X    H       4.0000         0      0.0000 ! ALLOW   POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+NPH  CPA  CPA  FE    137.4000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPA  CPB  CPB    40.6000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPA  CPM  CPA    18.3000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NPH  CPM  CPB  CPA    32.7000         0      0.0000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1  CPH1 CPH2 H       0.4500         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+NR1  CPH2 CPH1 H       0.4500         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 7/05/90
+NR3  CPH1 CPH2 H       1.2000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NR3  CPH2 CPH1 H       1.2000         0      0.0000 ! ALLOW ARO
+                ! his, adm jr., 6/27/90
+NY   CA   CY   CPT   100.0000         0      0.0000 ! ALLOW ARO
+                !adm jr., 5/15/91,  indole 3-21G HE1 out-of-plane surf.
+O    CP1  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+O    CT1  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    CT2  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    CT3  NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    HA   NH2  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+O    N    CT2  CC    120.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+O    NH2  CP1  CC     45.0000         0      0.0000 ! ALLOW PEP POL PRO
+                ! 6-31g* AcProNH2 and ProNH2  RLD 5/19/92
+O    NH2  CT1  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    NH2  CT2  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    NH2  CT3  CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 8/13/90 acetamide geometry and vibrations
+O    NH2  HA   CC     45.0000         0      0.0000 ! ALLOW PEP POL
+                ! adm jr., 5/13/91, formamide geometry and vibrations
+O    X    X    C     120.0000         0      0.0000 ! ALLOW   PEP POL ARO
+                ! NMA Vibrational Modes (LK)
+OB   X    X    CD    100.0000         0      0.0000 ! ALLOW   ALC ARO POL
+                ! adm jr., 10/17/90, acetic acid vibrations
+OC   X    X    CC     96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+CC   X    X    CT1    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+CC   X    X    CT2    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+CC   X    X    CT3    96.0000         0      0.0000 ! ALLOW   PEP POL ARO ION
+                ! 90.0->96.0 acetate, single impr (KK)
+
+CMAP
+! 2D grid correction data.  The following surfaces are the correction
+! to the CHARMM22 phi, psi alanine, proline and glycine dipeptide surfaces.
+! Use of CMAP requires generation with the topology file containing the
+! CMAP specifications along with version 31 or later of CHARMM.  Note that
+! use of "skip CMAP" yields the charmm22 energy surfaces.
+!
+! references
+!MacKerell, A.D., Jr., Feig, M., Brooks, C.L., III, Accurate Treatment of
+!Protein Backbone Conformational Energetics in Empirical Force Fields, Submitted
+!for publication.
+
+!MacKerell, A.D., Jr., Feig, M., Brooks, C.L., III, Improved Treatment of the 
+!Protein Backbone in Empirical Force Fields, Journal of the American Chemical
+!Society, In Press.
+
+
+! alanine map
+C    NH1  CT1  C    NH1  CT1  C    NH1   24
+
+!-180
+0.126790 0.768700 0.971260 1.250970 2.121010
+2.695430 2.064440 1.764790 0.755870 -0.713470
+0.976130 -2.475520 -5.455650 -5.096450 -5.305850
+-3.975630 -3.088580 -2.784200 -2.677120 -2.646060
+-2.335350 -2.010440 -1.608040 -0.482250
+
+!-165
+-0.802290 1.377090 1.577020 1.872290 2.398990
+2.461630 2.333840 1.904070 1.061460 0.518400
+-0.116320 -3.575440 -5.284480 -5.160310 -4.196010
+-3.276210 -2.715340 -1.806200 -1.101780 -1.210320
+-1.008810 -0.637100 -1.603360 -1.776870
+
+!-150
+-0.634810 1.156210 1.624350 2.047200 2.653910
+2.691410 2.296420 1.960450 1.324930 2.038290
+-1.151510 -3.148610 -4.058280 -4.531850 -3.796370
+-2.572090 -1.727250 -0.961410 -0.282910 -0.479120
+-1.039340 -1.618060 -1.725460 -1.376360
+
+!-135
+0.214000 1.521370 1.977440 2.377950 2.929470
+2.893410 2.435810 2.162970 1.761500 1.190090
+-1.218610 -2.108900 -2.976100 -3.405340 -2.768440
+-1.836030 -0.957950 0.021790 -0.032760 -0.665880
+-1.321170 -1.212320 -0.893170 -0.897040
+
+!-120
+0.873950 1.959160 2.508990 2.841100 3.698960
+3.309330 2.614300 2.481720 2.694660 1.082440
+-0.398320 -1.761800 -2.945110 -3.294690 -2.308300
+-0.855480 -0.087320 0.439040 0.691880 -0.586330
+-1.027210 -0.976640 -0.467580 0.104020
+
+!-105
+1.767380 2.286650 2.818030 3.065500 3.370620
+3.397440 2.730310 2.878790 2.542010 1.545240
+-0.092150 -1.694440 -2.812310 -2.802430 -1.856360
+-0.306240 -0.122440 0.444680 0.810150 -0.058630
+-0.270290 -0.178830 0.202360 0.493810
+
+!-90
+1.456010 2.743180 2.589450 3.046230 3.451510
+3.319160 3.052900 3.873720 2.420650 0.949100
+0.008370 -1.382980 -2.138930 -2.087380 -1.268300
+-0.494370 0.267580 0.908250 0.537520 0.306260
+0.069540 0.097460 0.263060 0.603220
+
+!-75
+1.396790 3.349090 2.180920 2.942960 3.814070
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+-1.810120 -0.410680 0.180860 0.196710 -0.000430
+-0.271890 -0.462500 -0.348750 -0.477660
+
+!-150
+-1.224850 -1.482430 -1.665900 -1.656770 -1.119780
+-1.642540 -0.054220 -0.290670 -0.887080 -1.626260
+-2.165440 -1.546500 0.753400 -2.949180 -2.225630
+-1.664160 -0.628990 0.000490 0.033160 -0.092820
+-0.339050 -0.563330 -0.794980 -0.710760
+
+!-135
+-1.787640 -2.117750 -2.143020 -1.803720 -1.567160
+-0.886880 -0.801350 -0.851590 -1.020630 -1.337360
+-1.062570 0.338010 -4.372310 -2.435890 -2.220710
+-1.718060 -0.758950 -0.207560 0.100910 -0.055650
+-0.288370 -0.880610 -1.267450 -1.465530
+
+!-120
+-2.348270 -2.593790 -2.596140 -2.364070 -1.970070
+-1.705860 -1.435540 -1.289220 -1.358170 -0.975570
+-3.514390 -4.283210 -3.975820 -3.215190 -2.394430
+-1.455320 -0.553910 -0.158900 -0.173830 -0.297950
+-0.661220 -1.068330 -1.601800 -1.914850
+
+!-105
+-2.788800 -3.079570 -3.178150 -3.013710 -2.626630
+-2.266680 -1.951490 -1.681850 -1.195390 -2.567680
+-3.632800 -4.748210 -4.662850 -4.255190 -2.776760
+-1.695490 -0.893140 -0.633810 -0.467320 -0.540540
+-0.950190 -1.401500 -1.959970 -2.412680
+
+!-90
+-3.857170 -3.713610 -3.902110 -3.611370 -3.040850
+-2.406460 -1.975250 -1.452040 -0.971860 -2.808170
+-4.181160 -4.981430 -5.446890 -4.359900 -2.864390
+-1.898510 -1.139090 -0.971340 -1.065550 -1.020680
+-1.141350 -1.794480 -2.420970 -2.939990
+
+!-75
+-4.987770 -4.995210 -4.485310 -3.892550 -3.228630
+-2.345360 -1.664160 -1.105500 -1.945510 -3.715530
+-4.492140 -5.536170 -5.708500 -3.675410 -2.986660
+-1.859410 -0.756620 -1.269930 -1.312730 -1.607440
+-1.892510 -2.659400 -3.347950 -3.970600
+
+!-60
+-6.183650 -5.456080 -4.878940 -4.000820 -2.683230
+-2.067520 -1.094850 -1.119790 -2.962910 -3.687830
+-4.993340 -4.666260 -3.796280 -3.374140 -2.495430
+-1.453990 -0.877560 -1.002930 -1.337310 -2.431360
+-2.948140 -4.008100 -4.821040 -5.565810
+
+!-45
+-6.755760 -5.850030 -4.362190 -2.714090 -1.708710
+-0.526660 -0.536700 -2.037170 -3.892650 -4.558570
+-4.237410 -3.735160 -3.688580 -3.009910 -2.112940
+-1.455400 -0.925490 -1.121840 -1.561900 -2.751370
+-4.094860 -5.207530 -6.128530 -6.613030
+
+!-30
+-5.716250 -4.434060 -2.788600 -0.974400 -0.729200
+-0.904940 -1.833540 -3.017700 -3.313450 -3.336010
+-3.181640 -3.594720 -1.231370 -0.603790 0.128810
+-1.222610 -0.909150 -0.837700 -1.346820 -3.040880
+-4.731110 -5.844860 -6.428460 -6.424880
+
+!-15
+-3.991110 -2.046000 0.082550 -2.676110 -2.828500
+-2.596640 -2.843330 -3.011480 -2.312640 -2.405980
+-3.086210 -1.164620 -1.231660 -0.871900 -0.348980
+-1.735900 -0.914150 -0.484520 -1.818040 -3.602550
+-5.330320 -5.992270 -5.588080 -5.408360
+
+!0
+-1.147060 -3.317730 -4.305100 -4.615200 -4.533780
+-3.622950 -2.832800 -1.872810 -1.144300 -1.994070
+-0.741980 -1.115010 -1.229250 -1.103680 -0.742430
+-1.973970 -1.070020 -1.802220 -2.712770 -3.624130
+-4.537100 -4.619970 -4.310890 -3.318290
+
+!15
+-3.997710 -5.408360 -5.588080 -5.992270 -5.330320
+-3.602550 -1.818040 -0.484520 -0.914150 -1.735900
+-0.348980 -0.871900 -1.231660 -1.164620 -3.086210
+-2.405980 -2.312640 -3.011480 -2.843330 -2.596640
+-2.828500 -2.676110 0.082550 -2.046000
+
+!30
+-5.710850 -6.424880 -6.428460 -5.844860 -4.731110
+-3.040880 -1.346820 -0.837700 -0.909150 -1.222610
+0.128810 -0.603790 -1.231370 -3.594720 -3.181640
+-3.336010 -3.313450 -3.017700 -1.833540 -0.904940
+-0.729200 -0.974400 -2.788600 -4.434060
+
+!45
+-6.754940 -6.613030 -6.128530 -5.207530 -4.094860
+-2.751370 -1.561900 -1.121840 -0.925490 -1.455400
+-2.112940 -3.009910 -3.688580 -3.735160 -4.237410
+-4.558570 -3.892650 -2.037170 -0.536700 -0.526660
+-1.708710 -2.714090 -4.362190 -5.850030
+
+!60
+-6.188070 -5.565810 -4.821040 -4.008100 -2.948140
+-2.431360 -1.337310 -1.002930 -0.877560 -1.453990
+-2.495430 -3.374140 -3.796280 -4.666260 -4.993340
+-3.687830 -2.962910 -1.119790 -1.094850 -2.067520
+-2.683230 -4.000820 -4.878940 -5.456080
+
+!75
+-4.986080 -3.970600 -3.347950 -2.659400 -1.892510
+-1.607440 -1.312730 -1.269930 -0.756620 -1.859410
+-2.986660 -3.675410 -5.708500 -5.536170 -4.492140
+-3.715530 -1.945510 -1.105500 -1.664160 -2.345360
+-3.228630 -3.892550 -4.485310 -4.995210
+
+!90
+-3.879190 -2.939990 -2.420970 -1.794480 -1.141350
+-1.020680 -1.065550 -0.971340 -1.139090 -1.898510
+-2.864390 -4.359900 -5.446890 -4.981430 -4.181160
+-2.808170 -0.971860 -1.452040 -1.975250 -2.406460
+-3.040850 -3.611370 -3.902110 -3.713610
+
+!105
+-2.793280 -2.412680 -1.959970 -1.401500 -0.950190
+-0.540540 -0.467320 -0.633810 -0.893140 -1.695490
+-2.776760 -4.255190 -4.662850 -4.448210 -3.332800
+-2.567680 -1.195390 -1.681850 -1.951490 -2.266680
+-2.626630 -3.013710 -3.178150 -3.079570
+
+!120
+-2.330190 -1.914850 -1.601800 -1.068330 -0.661220
+-0.297950 -0.173830 -0.158900 -0.553910 -1.455320
+-2.394430 -3.215190 -3.975820 -3.783210 -3.014390
+-0.975570 -1.358170 -1.289220 -1.435540 -1.705860
+-1.970070 -2.364070 -2.596140 -2.593790
+
+!135
+-1.796120 -1.465530 -1.267450 -0.880610 -0.288370
+-0.055650 0.100910 -0.207560 -0.758950 -1.718060
+-2.220710 -2.435890 -4.372310 0.338010 -1.062570
+-1.337360 -1.020630 -0.851590 -0.801350 -0.886880
+-1.567160 -1.803720 -2.143020 -2.117750
+
+!150
+-1.263610 -0.710760 -0.794980 -0.563330 -0.339050
+-0.092820 0.033160 0.000490 -0.628990 -1.664160
+-2.225630 -2.949180 0.753400 -1.546500 -2.165440
+-1.626260 -0.887080 -0.290670 -0.054220 -1.642540
+-1.119780 -1.656770 -1.665900 -1.482430
+
+!165
+-0.684660 -0.477660 -0.348750 -0.462500 -0.271890
+-0.000430 0.196710 0.180860 -0.410680 -1.810120
+-2.675640 1.822690 -1.636020 -3.153350 -2.780320
+-1.715700 -0.534910 0.258100 0.329180 -0.126160
+-0.940260 -1.319240 -0.990850 -0.896700
+
+NONBONDED nbxmod  5 atom cdiel shift vatom vdistance vswitch -
+cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 
+                !adm jr., 5/08/91, suggested cutoff scheme
+!
+!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
+!
+!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
+!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
+!
+!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
+!
+!carbons
+C      0.000000  -0.110000     2.000000 ! ALLOW   PEP POL ARO
+                ! NMA pure solvent, adm jr., 3/3/93
+CA     0.000000  -0.070000     1.992400 ! ALLOW   ARO
+                ! benzene (JES)
+CC     0.000000  -0.070000     2.000000 ! ALLOW   PEP POL ARO
+                ! adm jr. 3/3/92, acetic acid heat of solvation
+CD     0.000000  -0.070000     2.000000 ! ALLOW  POL
+                ! adm jr. 3/19/92, acetate a.i. and dH of solvation
+CE1    0.000000  -0.068000     2.090000 ! 
+		! for propene, yin/adm jr., 12/95
+CE2    0.000000  -0.064000     2.080000 ! 
+		! for ethene, yin/adm jr., 12/95
+CM     0.000000  -0.110000     2.100000 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand carbon (KK 05/13/91)
+CP1    0.000000  -0.020000     2.275000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CP2    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CP3    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! alkane update, adm jr., 3/2/92
+CPA    0.000000  -0.090000     1.800000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPB    0.000000  -0.090000     1.800000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPH1   0.000000  -0.050000     1.800000 ! ALLOW ARO
+                ! adm jr., 10/23/91, imidazole solvation and sublimation
+CPH2   0.000000  -0.050000     1.800000 ! ALLOW ARO
+                ! adm jr., 10/23/91, imidazole solvation and sublimation
+CPM    0.000000  -0.090000     1.800000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+CPT    0.000000  -0.090000     1.800000   0.000000  -0.090000     1.900000 ! ALLOW   ARO
+                ! benzene (JES)
+CS     0.000000  -0.110000     2.200000 ! ALLOW SUL
+                ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
+CST    0.000000  -0.058000     1.563000 ! 
+                ! carbon dioxide, JES
+CT1    0.000000  -0.020000     2.275000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! isobutane pure solvent properties, adm jr, 2/3/92
+CT2    0.000000  -0.055000     2.175000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! propane pure solvent properties, adm jr, 2/3/92
+CT3    0.000000  -0.080000     2.060000   0.000000  -0.010000     1.900000 ! ALLOW   ALI
+                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+CY     0.000000  -0.070000     1.992400 ! ALLOW   ARO
+                ! TRP, JWK 08/29/89
+!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
+CT       0.0       -0.0200    2.275 0.0 -0.01 1.9 ! from CT1x: needs work
+CT1x     0.0       -0.0200    2.275 0.0 -0.01 1.9 ! alkane, 3/92: needs work
+CT2x     0.0       -0.0560    2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+CT3x     0.0       -0.0780    2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+! hydrogens
+H      0.000000  -0.046000     0.224500 ! ALLOW PEP POL SUL ARO ALC
+                ! same as TIP3P hydrogen, adm jr., 7/20/89
+HA     0.000000  -0.022000     1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
+                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+HE1    0.000000  -0.031000     1.250000 ! 
+		! for propene, yin/adm jr., 12/95
+HE2    0.000000  -0.026000     1.260000 ! 
+		! for ethene, yin/adm jr., 12/95
+HB     0.000000  -0.022000     1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
+                ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+HC     0.000000  -0.046000     0.224500 ! ALLOW POL
+                ! new, small polar Hydrogen, see also adm jr. JG 8/27/89
+HP     0.000000  -0.030000     1.358200   0.000000  -0.030000     1.358200 ! ALLOW ARO
+                ! JES 8/25/89 values from Jorgensen fit to hydration energy
+HR1    0.000000  -0.046000     0.900000 ! ALLOW ARO
+                ! adm jr., 6/27/90, his
+HR2    0.000000  -0.046000     0.700000 ! ALLOW ARO
+                ! adm jr., 6/27/90, his
+HR3    0.000000  -0.007800     1.468000 ! ALLOW ARO
+                ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS     0.000000  -0.100000     0.450000 ! ALLOW SUL
+                ! methanethiol pure solvent, adm jr., 6/22/92
+HT     0.000000  -0.046000     0.224500 ! ALLOW WAT
+                !TIP3P HYDROGEN PARAMETERS, adm jr., NBFIX obsolete
+!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
+HA1     0.0       -0.022     1.3200 ! alkane, 3/92
+HA2     0.0       -0.028     1.3400 ! alkane, yin and mackerell, 4/98
+HA3     0.0       -0.024     1.3400 ! alkane, yin and mackerell, 4/98
+!nitrogens
+N      0.000000  -0.200000     1.850000   0.000000  -0.000100     1.850000 ! ALLOW   PRO
+                ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2    0.000000  -0.200000     1.850000 ! ALLOW   POL
+                ! JG 8/27/89; note: NH1 in ARG was changed to NC2.
+NH1    0.000000  -0.200000     1.850000   0.000000  -0.200000     1.550000 ! ALLOW   PEP POL ARO
+                ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
+NH2    0.000000  -0.200000     1.850000 ! ALLOW   POL
+                ! adm jr.
+NH3    0.000000  -0.200000     1.850000 ! ALLOW   POL
+                ! adm jr.
+NP     0.000000  -0.200000     1.850000 ! ALLOW  PRO
+                ! N-terminal proline; from 6-31g* +ProNH2  RLD 9/28/90
+NPH    0.000000  -0.200000     1.850000 ! ALLOW HEM
+                ! Heme (6-liganded): porphyrin macrocycle (KK 05/13/91)
+NR1    0.000000  -0.200000     1.850000 ! ALLOW ARO
+                ! His, adm jr., 9/4/89
+NR2    0.000000  -0.200000     1.850000 ! ALLOW ARO
+                ! His, adm jr., 9/4/89
+NR3    0.000000  -0.200000     1.850000 ! ALLOW ARO
+                ! His, adm jr., 9/4/89
+NY     0.000000  -0.200000     1.850000 ! ALLOW   ARO
+                ! trp, JWK
+! oxygens
+O      0.000000  -0.120000     1.700000   0.000000  -0.120000     1.400000 ! ALLOW   PEP POL
+                ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
+OB     0.000000  -0.120000     1.700000   0.000000  -0.120000     1.400000 ! ALLOW   PEP POL ARO
+                ! adm jr., 10/17/90, acetic acid carbonyl O
+OC     0.000000  -0.120000     1.700000 ! ALLOW   POL ION
+                ! JG 8/27/89
+OH1    0.000000  -0.152100     1.770000 ! ALLOW   ALC ARO
+                ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P)
+OM     0.000000  -0.120000     1.700000 ! ALLOW HEM
+                ! Heme (6-liganded): CO ligand oxygen (KK 05/13/91)
+OS     0.000000  -0.152100     1.770000 ! ALLOW   ALC ARO
+                ! adm jr. 9/17/90, avoid O* wildcard
+OST    0.000000  -0.165000     1.692000 ! 
+                ! carbon dioxide, JES
+OT     0.000000  -0.152100     1.768200 ! ALLOW   WAT
+                !TIP3P OXYGEN PARAMETERS, adm jr., NBFIX obsolete
+! sulfurs
+S      0.000000  -0.450000     2.000000 ! ALLOW   SUL ION
+                ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
+SM     0.000000  -0.380000     1.975000 ! ALLOW  SUL  ION
+                ! adm jr., 3/3/92, dimethyldisulphide pure solvent
+SS     0.000000  -0.470000     2.200000 ! ALLOW  SUL
+                ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
+! ions and miscellaneous types
+SOD      0.0     -0.0469    1.36375   ! sodium
+                   ! D. Beglovd and B. Roux, dA=-100.8 kcal/mol
+POT      0.0     -0.0870    1.76375   ! potassium
+                   ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol
+CLA      0.0     -0.150     2.27      ! chloride
+                   ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol
+CAL      0.0     -0.120     1.367     ! Calcium
+                   ! S. Marchand and B. Roux, dA = -384.8 kcal/mol
+!CAL      0.000000  -0.120000     1.710000 ! Calcium (BP) in proteins prior
+                   ! to 2003; not recommended due to need for NBFIX terms
+MG       0.0     -0.0150    1.18500   ! Magnesium
+                   ! B. Roux dA = -441.65
+CES      0.0     -0.1900    2.100
+                   ! Cesium, so far untested.
+ZN     0.000000  -0.250000     1.090000 ! ALLOW  ION
+                ! RHS March 18, 1990
+FE     0.010000   0.000000     0.650000 ! ALLOW HEM
+                ! Heme (6-liganded): Iron atom (KK 05/13/91)
+HE     0.000000  -0.021270     1.4800   !
+                ! helium, experimental pot. energy surface, adm jr., 12/95
+NE     0.000000  -0.086000     1.5300
+                ! neon, semiempirical pot. energy surface, adm jr., 12/95
+CLAL   0.000000  -0.030000     1.908200 ! chlorine from Jorgensen/BOSS
+                ! for choroacetaldehyde
+DUM    0.000000  -0.000000     0.000000 !
+                ! dummy atom
+!pyridine series LJ parametes (see toppar_pyridines.str)
+CAP    0.000000  -0.070000     1.992400 !
+FA     0.000000  -0.12000      1.700000
+                ! from 1,3-difluorobenzene pure solvent
+CN     0.000000  -0.200000     1.750000 ! cyanopyridine
+NC     0.000000  -0.600000     1.850000 ! cyanopyridine
+OCA    0.000000  -0.120000     1.700000   0.000000  -0.120000 1.400000 ! 3acp
+COA    0.000000  -0.110000     2.000000 ! 3acp
+!fluorinated alkanes LJ parameters (see toppar_fluoro_alkanes.str)
+CF1    0.000000  -0.060000     1.900000
+CF2    0.000000  -0.042000     2.050000
+CF3    0.000000  -0.020000     2.300000
+HF1    0.000000  -0.028000     1.3200
+HF2    0.000000  -0.030000     1.3000
+F1     0.0       -0.135        1.63
+F2     0.0       -0.105        1.63
+F3     0.0       -0.097        1.60
+!protein model compounds (see toppar_all22_prot_model.str)
+C3     0.000000  -0.020000     2.275000 ! cyclopropane, JMW and CBP 4/04
+!retinol model compounds
+CC1A   0.0   -0.0680     2.0900 !
+CC1B   0.0   -0.0680     2.0900 !
+CC2    0.0   -0.0640     2.0800 !
+NS1    0.000000  -0.200000     1.850000 !N for deprotonated Schiff's base
+NS2    0.000000  -0.200000     1.850000 !N for protonated Schiff's base
+
+HBOND CUTHB 0.5  ! If you want to do hbond analysis (only), then use
+                 ! READ PARAM APPEND CARD
+                 ! to append hbond parameters from the file: par_hbond.inp
+
+END

Added: SwiftApps/CMTS/trajectory/scaling.swift
===================================================================
--- SwiftApps/CMTS/trajectory/scaling.swift	                        (rev 0)
+++ SwiftApps/CMTS/trajectory/scaling.swift	2012-09-25 20:13:06 UTC (rev 5948)
@@ -0,0 +1,47 @@
+type file;
+
+// Namd wrapper
+app (file out, file err) namd_wrapper (file psf_file, file pdb_file, 
+                                       file coord_restart_file, file velocity_restart_file, 
+                                       file system_restart_file, file namd_conf, file charmm_params)
+{
+   namd_wrapper @namd_conf stdout=@out stderr=@err; 
+}
+
+# Range of nodes to test on
+int jobStart=1;
+int jobStop=5;
+int delta=1;
+
+# Input files
+file psf <"h0_solvion.psf">;
+file pdb <"h0_solvion.pdb">;
+file charmm_parameters <"par_all22_prot.inp">;
+file initial_coords <"h0_eq.0.restart.coor">;
+file initial_velocity <"h0_eq.0.restart.vel">;
+file initial_system <"h0_eq.0.restart.xsc">;
+file initial_config <"h0_eq.conf">;
+
+# File arrays to hold outputs
+file namd_configs[];
+file namd_coordinates[];
+file namd_velocities[];
+file namd_systems[];
+
+# Set initial values
+namd_configs[jobStart - delta]     = initial_config;
+namd_coordinates[jobStart - delta] = initial_coords;
+namd_velocities[jobStart - delta]  = initial_velocity;
+namd_systems[jobStart - delta]     = initial_system;
+
+# Run NAMD
+foreach jobNumber in [jobStart:jobStop:delta] {
+   file namd_output <single_file_mapper; file=@strcat("logs/namd.", jobNumber, ".out")>;
+   file namd_error <single_file_mapper; file=@strcat("logs/namd.", jobNumber, ".err")>;
+   (namd_output, namd_error) = namd_wrapper(psf, pdb, namd_coordinates[jobNumber-delta], 
+                                            namd_velocities[jobNumber-delta], 
+                                            namd_systems[jobNumber-delta], 
+                                            namd_configs[jobNumber-delta], 
+                                            charmm_parameters);
+}
+



From swift at ci.uchicago.edu  Sat Sep  8 20:40:18 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Sun, 09 Sep 2012 01:40:18 -0000
Subject: [Swift-commit] cog r3460
Message-ID: <20120909014005.F3C0E8D0005D@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3460 | hategan | 2012-09-08 20:38:12 -0500 (Sat, 08 Sep 2012) | 1 line

non-working, initial version of coaster c client
------------------------------------------------------------------------
Index: modules/provider-coaster-c-client/.project
===================================================================
--- modules/provider-coaster-c-client/.project	(revision 0)
+++ modules/provider-coaster-c-client/.project	(revision 3460)
@@ -0,0 +1,72 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<projectDescription>
+	<name>provider-coaster-c-client</name>
+	<comment></comment>
+	<projects>
+	</projects>
+	<buildSpec>
+		<buildCommand>
+			<name>org.eclipse.linuxtools.cdt.autotools.core.genmakebuilderV2</name>
+			<arguments>
+			</arguments>
+		</buildCommand>
+		<buildCommand>
+			<name>org.eclipse.cdt.managedbuilder.core.genmakebuilder</name>
+			<triggers>clean,full,incremental,</triggers>
+			<arguments>
+				<dictionary>
+					<key>?name?</key>
+					<value></value>
+				</dictionary>
+				<dictionary>
+					<key>org.eclipse.cdt.make.core.append_environment</key>
+					<value>true</value>
+				</dictionary>
+				<dictionary>
+					<key>org.eclipse.cdt.make.core.buildArguments</key>
+					<value></value>
+				</dictionary>
+				<dictionary>
+					<key>org.eclipse.cdt.make.core.buildCommand</key>
+					<value>make</value>
+				</dictionary>
+				<dictionary>
+					<key>org.eclipse.cdt.make.core.contents</key>
+					<value>org.eclipse.cdt.make.core.activeConfigSettings</value>
+				</dictionary>
+				<dictionary>
+					<key>org.eclipse.cdt.make.core.enableAutoBuild</key>
+					<value>false</value>
+				</dictionary>
+				<dictionary>
+					<key>org.eclipse.cdt.make.core.enableCleanBuild</key>
+					<value>true</value>
+				</dictionary>
+				<dictionary>
+					<key>org.eclipse.cdt.make.core.enableFullBuild</key>
+					<value>true</value>
+				</dictionary>
+				<dictionary>
+					<key>org.eclipse.cdt.make.core.stopOnError</key>
+					<value>true</value>
+				</dictionary>
+				<dictionary>
+					<key>org.eclipse.cdt.make.core.useDefaultBuildCmd</key>
+					<value>true</value>
+				</dictionary>
+			</arguments>
+		</buildCommand>
+		<buildCommand>
+			<name>org.eclipse.cdt.managedbuilder.core.ScannerConfigBuilder</name>
+			<triggers>full,incremental,</triggers>
+			<arguments>
+			</arguments>
+		</buildCommand>
+	</buildSpec>
+	<natures>
+		<nature>org.eclipse.cdt.core.cnature</nature>
+		<nature>org.eclipse.cdt.managedbuilder.core.managedBuildNature</nature>
+		<nature>org.eclipse.cdt.managedbuilder.core.ScannerConfigNature</nature>
+		<nature>org.eclipse.linuxtools.cdt.autotools.core.autotoolsNatureV2</nature>
+	</natures>
+</projectDescription>
Index: modules/provider-coaster-c-client/AUTHORS
===================================================================
--- modules/provider-coaster-c-client/AUTHORS	(revision 0)
+++ modules/provider-coaster-c-client/AUTHORS	(revision 3460)
@@ -0,0 +1 @@
+Mihael Hategan
Index: modules/provider-coaster-c-client/src/CoasterChannel.h
===================================================================
--- modules/provider-coaster-c-client/src/CoasterChannel.h	(revision 0)
+++ modules/provider-coaster-c-client/src/CoasterChannel.h	(revision 3460)
@@ -0,0 +1,115 @@
+/*
+ * coaster-channel.h
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#ifndef COASTER_CHANNEL_H_
+#define COASTER_CHANNEL_H_
+
+#define HEADER_LENGTH 20
+
+#define READ_STATE_IDLE 0
+#define READ_STATE_HDR 1
+#define READ_STATE_DATA 2
+
+#include <map>
+#include <list>
+#include <string>
+
+#include "CommandCallback.h"
+#include "Handler.h"
+#include "Command.h"
+#include "HandlerFactory.h"
+#include "ChannelCallback.h"
+#include "Flags.h"
+#include "CoasterLoop.h"
+#include "CoasterClient.h"
+#include "Lock.h"
+#include "Buffer.h"
+#include "Logger.h"
+
+using namespace std;
+
+class Command;
+class Handler;
+class CoasterLoop;
+class CoasterClient;
+class HandlerFactory;
+
+
+class DataChunk {
+	public:
+		Buffer* buf;
+		int bufpos;
+		ChannelCallback* cb;
+
+		DataChunk();
+		DataChunk(Buffer* buf, ChannelCallback* pcb);
+		void reset();
+};
+
+class CoasterChannel: public CommandCallback {
+	private:
+		list<DataChunk*> sendQueue;
+		DataChunk readChunk;
+
+		HandlerFactory* handlerFactory;
+		map<int, Handler*> handlers;
+		map<int, Command*> commands;
+
+		int sockFD;
+		bool connected;
+
+		DataChunk whdr, rhdr, msg;
+		int rtag, rflags, rlen;
+
+		int tagSeq;
+		int readState;
+
+		CoasterLoop* loop;
+		CoasterClient* client;
+		Lock writeLock;
+
+		void makeHeader(int tag, Buffer* buf, int flags);
+		void decodeHeader(int* tag, int* flags, int* len);
+		void dispatchData();
+		void dispatchRequest();
+		void dispatchReply();
+		bool read(DataChunk* dc);
+
+	public:
+		CoasterChannel(CoasterClient* client, CoasterLoop* pLoop, HandlerFactory* pHandlerFactory);
+		virtual ~CoasterChannel();
+
+		int getSockFD();
+		void setSockFD(int psockFD);
+
+		list<DataChunk*> getSendQueue();
+
+		void shutdown();
+		void start();
+
+		void read();
+		bool write();
+
+		void registerCommand(Command* cmd);
+		void unregisterCommand(Command* cmd);
+
+		void registerHandler(int tag, Handler* h);
+		void unregisterHandler(Handler* h);
+
+		void send(int tag, Buffer* buf, int flags, ChannelCallback* cb);
+
+		CoasterClient* getClient();
+
+		void checkHeartbeat();
+
+		friend ostream& operator<< (ostream& os, CoasterChannel* channel);
+
+		void errorReceived(Command* cmd, string* message, string* details);
+		void replyReceived(Command* cmd);
+};
+
+#endif /* COASTER_CHANNEL_H_ */
Index: modules/provider-coaster-c-client/src/CoasterClient.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CoasterClient.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/CoasterClient.cpp	(revision 3460)
@@ -0,0 +1,227 @@
+/*
+ * coaster-client.c
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#include "CoasterClient.h"
+#include "JobSubmitCommand.h"
+#include <stdlib.h>
+#include <string.h>
+#include <errno.h>
+#include <sys/socket.h>
+#include <sys/types.h>
+#include <netinet/in.h>
+#include <arpa/inet.h>
+
+#include "Logger.h"
+
+ConnectionError::ConnectionError(string msg) {
+	message = msg.c_str();
+}
+
+const char* ConnectionError::what() const throw() {
+	return message;
+}
+
+CoasterClient::CoasterClient(string URLp, CoasterLoop& ploop) {
+	URL = URLp;
+	sockFD = 0;
+	loop = &ploop;
+	started = false;
+}
+
+void CoasterClient::start() {
+	if (started) {
+		return;
+	}
+
+	struct addrinfo* addrInfo;
+	struct addrinfo* it;
+
+	char* error = NULL;
+
+	addrInfo = resolve(getHostName().c_str(), getPort());
+
+	for (it = addrInfo; it != NULL; it = it->ai_next) {
+		sockFD = socket(it->ai_family, it->ai_socktype, it->ai_protocol);
+
+		if (sockFD == -1) {
+			continue;
+		}
+
+		if (connect(sockFD, it->ai_addr, it->ai_addrlen) == 0) {
+			break;
+		}
+
+		error = strerror(errno);
+
+		close(sockFD);
+		sockFD = -1;
+	}
+
+	freeaddrinfo(addrInfo);
+
+	if (sockFD == -1) {
+		// none succeeded
+		if (error != NULL) {
+			throw ConnectionError("Failed to connect to " + URL + ": " + error);
+		}
+		else {
+			throw ConnectionError("Failed to connect to " + URL);
+		}
+	}
+
+	channel = new CoasterChannel(this, loop, handlerFactory);
+	channel->setSockFD(sockFD);
+	channel->start();
+	loop->addChannel(channel);
+
+	started = true;
+}
+
+void CoasterClient::stop() {
+	if (!started) {
+		return;
+	}
+
+	channel->shutdown();
+	loop->removeChannel(channel);
+	close(sockFD);
+
+	delete channel;
+
+	started = false;
+}
+
+void CoasterClient::submit(Job& job) {
+	{ Lock::Scoped l(lock);
+		jobs[&job.getIdentity()] = &job;
+	}
+	JobSubmitCommand* sjc = new JobSubmitCommand(&job);
+	sjc->send(channel, this);
+}
+
+void CoasterClient::errorReceived(Command* cmd, string* message, string* details) {
+	if (*(cmd->getName()) == JobSubmitCommand::NAME) {
+		JobSubmitCommand* jsc = static_cast<JobSubmitCommand*>(cmd);
+		updateJobStatus(jsc->getJob()->getIdentity(), new JobStatus(FAILED, message, details));
+	}
+	else {
+		LogWarn << "Error received for command " << cmd;
+		if (message != NULL) {
+			LogWarn << ": " << message;
+		}
+		if (details != NULL) {
+			LogWarn << "\n" << message;
+		}
+		LogWarn << endl;
+	}
+
+	delete cmd;
+}
+
+void CoasterClient::replyReceived(Command* cmd) {
+	if (*(cmd->getName()) == JobSubmitCommand::NAME) {
+		JobSubmitCommand* jsc = static_cast<JobSubmitCommand*>(cmd);
+		updateJobStatus(jsc->getJob()->getIdentity(), new JobStatus(SUBMITTED));
+	}
+	delete cmd;
+}
+
+void CoasterClient::updateJobStatus(string& jobId, JobStatus* status) { Lock::Scoped l(lock);
+	if (jobs.count(&jobId) == 0) {
+		LogWarn << "Received job status notification for unknown job (" << jobId << "): " << status << endl;
+	}
+	else {
+		Job* job = jobs[&jobId];
+		job->setStatus(status);
+		if (status->isTerminal()) {
+			jobs.erase(&jobId);
+			doneJobs.push_back(job);
+			cv.broadcast();
+		}
+	}
+}
+
+int CoasterClient::getPort() {
+	size_t index;
+
+	index = URL.find(':');
+	if (index == string::npos) {
+		// default port
+		return 1984;
+	}
+	else {
+		return atoi(URL.substr(index).c_str());
+	}
+}
+
+string CoasterClient::getHostName() {
+	size_t index;
+
+	index = URL.find(':');
+	if (index == string::npos) {
+		return URL;
+	}
+	else {
+		return URL.substr(0, index);
+	}
+}
+
+struct addrinfo* CoasterClient::resolve(const char* hostName, int port) {
+	struct addrinfo hints;
+	struct addrinfo* info;
+
+	memset(&hints, 0, sizeof(struct addrinfo));
+	hints.ai_family = AF_INET;
+	hints.ai_socktype = SOCK_STREAM;
+	hints.ai_flags = 0;
+	hints.ai_protocol = 0;
+
+	char* sPort = (char *) malloc(sizeof(int) * 8 + 1);
+	sprintf(sPort, "%d", port);
+
+	int result = getaddrinfo(hostName, sPort, &hints, &info);
+
+	if (result != 0) {
+		throw ConnectionError(string("Host name lookup failure: ") + gai_strerror(result));
+	}
+
+	free(sPort);
+
+	return info;
+}
+
+/**
+ * Retrieve the list of completed/failed/canceled jobs. If no more jobs
+ * finish after this call, a subsequent call to this method will return
+ * NULL. It's the caller's responsibility to delete the returned list.
+ */
+list<Job*>* CoasterClient::getAndPurgeDoneJobs() { Lock::Scoped l(lock);
+	if (doneJobs.size() == 0) {
+		return NULL;
+	}
+	else {
+		list<Job*>* l = new list<Job*>(doneJobs);
+		doneJobs.clear();
+		return l;
+	}
+}
+
+void CoasterClient::waitForJobs() { Lock::Scoped l(lock);
+	while (jobs.size() != 0) {
+		cv.wait(lock);
+	}
+}
+
+void CoasterClient::waitForJob(Job& job) { Lock::Scoped l(lock);
+	while (jobs.count(&(job.getIdentity())) != 0) {
+		cv.wait(lock);
+	}
+}
+
+string& CoasterClient::getURL() {
+	return URL;
+}
Index: modules/provider-coaster-c-client/src/CoasterClientTest.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CoasterClientTest.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/CoasterClientTest.cpp	(revision 3460)
@@ -0,0 +1,43 @@
+
+#include <stdio.h>
+#include <stdlib.h>
+#include <list>
+
+#include "CoasterLoop.h"
+#include "CoasterClient.h"
+#include "Job.h"
+
+using namespace std;
+
+int main(void) {
+	try {
+		CoasterLoop loop = CoasterLoop();
+		loop.start();
+
+		CoasterClient client("localhost:1984", loop);
+		client.start();
+
+		Job j1("/bin/date");
+		Job j2("/bin/echo");
+		j2.addArgument("testing");
+		j2.addArgument("1, 2, 3");
+
+		client.submit(j1);
+		client.submit(j2);
+
+		client.waitForJob(j1);
+		client.waitForJob(j2);
+		list<Job*>* doneJobs = client.getAndPurgeDoneJobs();
+
+		printf("All done\n");
+
+		client.stop();
+		loop.stop();
+
+		return EXIT_SUCCESS;
+	}
+	catch (exception& e) {
+		cerr << "Exception caught: " << e.what() << endl;
+		return EXIT_FAILURE;
+	}
+}
Index: modules/provider-coaster-c-client/src/CoasterLoop.h
===================================================================
--- modules/provider-coaster-c-client/src/CoasterLoop.h	(revision 0)
+++ modules/provider-coaster-c-client/src/CoasterLoop.h	(revision 3460)
@@ -0,0 +1,70 @@
+/*
+ * coaster-loop.h
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#ifndef COASTER_LOOP_H_
+#define COASTER_LOOP_H_
+
+#include "CoasterChannel.h"
+#include "Lock.h"
+#include <map>
+#include <list>
+#include <pthread.h>
+#include <sys/select.h>
+#include <sys/types.h>
+#include <sys/socket.h>
+#include <ctime>
+#include <stdio.h>
+
+// 1 minute
+#define HEARTBEAT_CHECK_INTERVAL 60
+
+using namespace std;
+
+class CoasterLoop {
+	private:
+		pthread_t thread;
+
+		map<int, CoasterChannel*> channelMap;
+		list<CoasterChannel*> addList;
+		list<CoasterChannel*> removeList;
+
+		int wakePipe[2];
+		fd_set rfds, wfds;
+		int socketCount;
+		int maxFD;
+
+		void updateMaxFD();
+		void acknowledgeWake();
+
+		time_t lastHeartbeatCheck;
+	public:
+		bool started;
+		bool done;
+		Lock lock;
+
+		CoasterLoop();
+		void start();
+		void stop();
+
+		void addChannel(CoasterChannel* channel);
+		void removeChannel(CoasterChannel* channel);
+		void addSockets();
+		void removeSockets();
+		void awake();
+		fd_set* getReadFDs();
+		fd_set* getWriteFDs();
+		int getMaxFD();
+		bool readSockets(fd_set* fds);
+		void writeSockets(fd_set* fds);
+		int getWakePipeReadFD();
+
+		void requestWrite(CoasterChannel* channel);
+
+		void checkHeartbeats();
+};
+
+#endif /* COASTER_LOOP_H_ */
Index: modules/provider-coaster-c-client/src/ConditionVariable.h
===================================================================
--- modules/provider-coaster-c-client/src/ConditionVariable.h	(revision 0)
+++ modules/provider-coaster-c-client/src/ConditionVariable.h	(revision 3460)
@@ -0,0 +1,25 @@
+/*
+ * ConditionVariable.h
+ *
+ *  Created on: Sep 7, 2012
+ *      Author: mike
+ */
+
+#ifndef CONDITIONVARIABLE_H_
+#define CONDITIONVARIABLE_H_
+
+#include <pthread.h>
+#include "Lock.h"
+
+class ConditionVariable {
+	private:
+		pthread_cond_t cv;
+	public:
+		ConditionVariable();
+		virtual ~ConditionVariable();
+		void wait(Lock& lock);
+		void signal();
+		void broadcast();
+};
+
+#endif /* CONDITIONVARIABLE_H_ */
Index: modules/provider-coaster-c-client/src/HeartBeatCommand.h
===================================================================
--- modules/provider-coaster-c-client/src/HeartBeatCommand.h	(revision 0)
+++ modules/provider-coaster-c-client/src/HeartBeatCommand.h	(revision 3460)
@@ -0,0 +1,29 @@
+/*
+ * HeartBeatCommand.h
+ *
+ *  Created on: Sep 5, 2012
+ *      Author: mike
+ */
+
+#ifndef HEARTBEATCOMMAND_H_
+#define HEARTBEATCOMMAND_H_
+
+#include "Command.h"
+#include <sys/time.h>
+#include <string>
+
+using namespace std;
+
+class HeartBeatCommand: public Command {
+	private:
+		long sendtime;
+	public:
+		static string NAME;
+		HeartBeatCommand();
+		virtual ~HeartBeatCommand();
+		void send(CoasterChannel* channel, CommandCallback* cb);
+		virtual void dataSent(Buffer* buf);
+		virtual void replyReceived();
+};
+
+#endif /* HEARTBEATCOMMAND_H_ */
Index: modules/provider-coaster-c-client/src/ClientHandlerFactory.cpp
===================================================================
--- modules/provider-coaster-c-client/src/ClientHandlerFactory.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/ClientHandlerFactory.cpp	(revision 3460)
@@ -0,0 +1,17 @@
+/*
+ * ClientHandlerFactory.cpp
+ *
+ *  Created on: Aug 31, 2012
+ *      Author: mike
+ */
+
+#include "ClientHandlerFactory.h"
+#include "JobStatusHandler.h"
+
+ClientHandlerFactory::ClientHandlerFactory() {
+	addHandler<JobStatusHandler>("JOBSTATUS");
+}
+
+ClientHandlerFactory::~ClientHandlerFactory() {
+	// TODO Auto-generated destructor stub
+}
Index: modules/provider-coaster-c-client/src/RequestReply.cpp
===================================================================
--- modules/provider-coaster-c-client/src/RequestReply.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/RequestReply.cpp	(revision 3460)
@@ -0,0 +1,116 @@
+/*
+ * RequestReply.cpp
+ *
+ *  Created on: Aug 30, 2012
+ *      Author: mike
+ */
+
+#include "RequestReply.h"
+#include "CoasterError.h"
+
+#include <sstream>
+
+using namespace std;
+
+RequestReply::RequestReply() {
+	channel = NULL;
+}
+
+RequestReply::~RequestReply() {
+	clearBufferVector(inData);
+	clearBufferVector(outData);
+	clearBufferVector(*errorData);
+	delete errorData;
+}
+
+void RequestReply::clearBufferVector(vector<Buffer*>& v) {
+	vector<Buffer*>::iterator i;
+
+	for (i = v.begin(); i != v.end(); i++) {
+		delete *i;
+	}
+}
+
+void RequestReply::setChannel(CoasterChannel* pchannel) {
+	channel = pchannel;
+}
+
+CoasterChannel* RequestReply::getChannel() {
+	return channel;
+}
+
+void RequestReply::setTag(int ptag) {
+	tag = ptag;
+}
+
+int RequestReply::getTag() {
+	return tag;
+}
+
+void RequestReply::addOutData(Buffer* buf) {
+	outData.push_back(buf);
+}
+
+void RequestReply::addInData(Buffer* buf) {
+	inData.push_back(buf);
+}
+
+void RequestReply::getInDataAsString(int index, string& dest) {
+	Buffer* buf = getInData()->at(index);
+	dest.assign(buf->getData(), buf->getLen());
+}
+
+int RequestReply::getInDataAsInt(int index) {
+	return getInData()->at(index)->getInt(0);
+}
+
+long RequestReply::getInDataAsLong(int index) {
+	return getInData()->at(index)->getLong(0);
+}
+
+void RequestReply::addErrorData(Buffer* buf) {
+	if (errorData == NULL) {
+		errorData = new vector<Buffer*>;
+	}
+	errorData->push_back(buf);
+}
+
+vector<Buffer*>* RequestReply::getOutData() {
+	return &outData;
+}
+
+vector<Buffer*>* RequestReply::getInData() {
+	return &inData;
+}
+
+vector<Buffer*>* RequestReply::getErrorData() {
+	return errorData;
+}
+
+void RequestReply::dataReceived(Buffer* buf, int flags) {
+	if (flags & FLAG_ERROR != 0) {
+		addErrorData(buf);
+	}
+	else {
+		addInData(buf);
+	}
+}
+
+void RequestReply::signalReceived(Buffer* buf) {
+	throw CoasterError("Unhandled signal: " + string(buf->getData(), buf->getLen()));
+}
+
+string RequestReply::getErrorString() {
+	if (errorData == NULL) {
+		return "";
+	}
+	else {
+		stringstream ss;
+		vector<Buffer*>::iterator it;
+
+		for (it = errorData->begin(); it != errorData->end(); it++) {
+			ss << (*it) << '\n';
+		}
+		return ss.str();
+	}
+}
Index: modules/provider-coaster-c-client/src/HandlerFactory.h
===================================================================
--- modules/provider-coaster-c-client/src/HandlerFactory.h	(revision 0)
+++ modules/provider-coaster-c-client/src/HandlerFactory.h	(revision 3460)
@@ -0,0 +1,30 @@
+/*
+ * HandlerFactory.h
+ *
+ *  Created on: Aug 28, 2012
+ *      Author: mike
+ */
+
+#ifndef HANDLERFACTORY_H_
+#define HANDLERFACTORY_H_
+
+#include <map>
+#include <string>
+#include "Handler.h"
+
+using namespace std;
+
+class Handler;
+
+class HandlerFactory {
+	private:
+		map<string, Handler*(*)()> creators;
+	public:
+		HandlerFactory();
+		virtual ~HandlerFactory();
+		template<typename T> void addHandler(string name);
+		Handler* newInstance(string& name);
+		Handler* newInstance(const string* name);
+};
+
+#endif /* HANDLERFACTORY_H_ */
Index: modules/provider-coaster-c-client/src/JobStatus.cpp
===================================================================
--- modules/provider-coaster-c-client/src/JobStatus.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/JobStatus.cpp	(revision 3460)
@@ -0,0 +1,105 @@
+/*
+ * job-status.c
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#include <stdlib.h>
+#include <time.h>
+#include "JobStatus.h"
+
+JobStatus::JobStatus(JobStatusCode pstatusCode, time_t ptime, const string* pmessage, const string* pexception) {
+	statusCode = pstatusCode;
+	stime = ptime;
+	// always copy strings because the job status' lifetime is weird
+	if (pmessage != NULL) {
+		message = new string(*pmessage);
+	}
+	else {
+		message = NULL;
+	}
+	if (pexception != NULL) {
+		exception = new string(*pexception);
+	}
+	else {
+		exception = NULL;
+	}
+}
+
+JobStatus::JobStatus(JobStatusCode pstatusCode, const string* pmessage, const string* pexception) {
+	JobStatus(pstatusCode, time(NULL), pmessage, pexception);
+}
+
+JobStatus::JobStatus(JobStatusCode pstatusCode) {
+	JobStatus(pstatusCode, NULL, NULL);
+}
+
+JobStatus::JobStatus() {
+	JobStatus(UNSUBMITTED);
+}
+
+JobStatusCode JobStatus::getStatusCode() {
+	return statusCode;
+}
+
+time_t JobStatus::getTime() {
+	return stime;
+}
+
+string* JobStatus::getMessage() {
+	return message;
+}
+
+string* JobStatus::getException() {
+	return exception;
+}
+
+void JobStatus::setPreviousStatus(JobStatus* pprev) {
+	prev = pprev;
+}
+
+const JobStatus* JobStatus::getPreviousStatus() {
+	return prev;
+}
+
+bool JobStatus::isTerminal() {
+	return statusCode == COMPLETED || statusCode == CANCELED || statusCode == FAILED;
+}
+
+JobStatus::~JobStatus() {
+	if (prev != NULL) {
+		delete prev;
+	}
+}
+
+static const char* statusCodeToStr(JobStatusCode code) {
+	switch (code) {
+		case UNSUBMITTED: return "UNSUBMITTED";
+		case SUBMITTING: return "SUBMITTING";
+		case SUBMITTED: return "SUBMITTED";
+		case ACTIVE: return "ACTIVE";
+		case SUSPENDED: return "SUSPENDED";
+		case RESUMED: return "RESUMED";
+		case FAILED: return "FAILED";
+		case CANCELED: return "CANCELED";
+		case COMPLETED: return "COMPLETED";
+		case STAGE_IN: return "STAGE_IN";
+		case STAGE_OUT: return "STAGE_OUT";
+		default: return "UNKNWON";
+	}
+}
+
+ostream& operator<< (ostream& os, JobStatus& s) {
+	return os << &s;
+}
+
+ostream& operator<< (ostream& os, JobStatus* s) {
+	os << "Status(" << statusCodeToStr(s->getStatusCode());
+	if (s->getMessage()->length() != 0) {
+		os << ", msg: " << s->getMessage();
+	}
+	os << ")";
+	return os;
+}
+
Index: modules/provider-coaster-c-client/src/Buffer.h
===================================================================
--- modules/provider-coaster-c-client/src/Buffer.h	(revision 0)
+++ modules/provider-coaster-c-client/src/Buffer.h	(revision 3460)
@@ -0,0 +1,67 @@
+/*
+ * Buffer.h
+ *
+ *  Created on: Aug 30, 2012
+ *      Author: mike
+ */
+
+#ifndef BUFFER_H_
+#define BUFFER_H_
+
+#include <string>
+#include <ostream>
+#include <stdexcept>
+
+using namespace std;
+
+class Buffer {
+	protected:
+		int len;
+	public:
+		Buffer(int plen);
+		int getLen() const;
+		virtual const char* getData();
+		virtual char* getModifiableData();
+		virtual void setData(const char* data);
+		virtual ~Buffer();
+
+		virtual string* str();
+
+		int getInt(int index);
+		long getLong(int index);
+		void putInt(int index, int value);
+		void putLong(int index, long value);
+
+
+		static Buffer* wrap(int i);
+		static Buffer* wrap(long l);
+		static Buffer* wrap(const char* buf, int len);
+		static Buffer* wrap(string s);
+		static Buffer* wrap(const string* s);
+};
+
+class StaticBuffer: public Buffer {
+	private:
+		const char* data;
+	public:
+		StaticBuffer(int plen);
+		virtual ~StaticBuffer();
+
+		virtual const char* getData();
+		virtual void setData(const char* data);
+};
+
+class DynamicBuffer: public Buffer {
+	private:
+		char* data;
+	public:
+		DynamicBuffer(int plen);
+		virtual ~DynamicBuffer();
+
+		virtual const char* getData();
+		virtual char* getModifiableData();
+
+		friend ostream& operator<< (ostream& os, Buffer& buf);
+};
+
+#endif /* BUFFER_H_ */
Index: modules/provider-coaster-c-client/src/Job.h
===================================================================
--- modules/provider-coaster-c-client/src/Job.h	(revision 0)
+++ modules/provider-coaster-c-client/src/Job.h	(revision 3460)
@@ -0,0 +1,90 @@
+/*
+ * job-description.h
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#ifndef JOB_H_
+#define JOB_H_
+
+#include "StagingSetEntry.h"
+#include "JobStatus.h"
+#include <string>
+#include <vector>
+#include <map>
+
+using namespace std;
+
+class Job {
+	private:
+		string identity;
+		string executable;
+		vector<string*>* arguments;
+		string* directory;
+		string* stdinLocation;
+		string* stdoutLocation;
+		string* stderrLocation;
+		string* jobManager;
+
+		map<string, string>* env;
+		map<string, string>* attributes;
+		vector<StagingSetEntry>* stageIns;
+		vector<StagingSetEntry>* stageOuts;
+		vector<string>* cleanups;
+
+		string* stdout;
+		string* stderr;
+		JobStatus* status;
+	public:
+		Job(string executable);
+		virtual ~Job();
+
+		string& getExecutable();
+
+		string& getIdentity();
+
+		vector<string*>* getArguments();
+		void addArgument(string& arg);
+		void addArgument(const char* arg);
+
+		string* getDirectory();
+		void setDirectory(string& directory);
+
+		string* getStdinLocation();
+		void setStdinLocation(string& loc);
+
+		string* getStdoutLocation();
+		void setStdoutLocation(string& loc);
+
+		string* getStderrLocation();
+		void setStderrLocation(string& loc);
+
+		string* getJobManager();
+		void setJobManager(string& jm);
+
+		map<string, string>* getEnv();
+		string* getEnv(string name);
+		void setEnv(string name, string value);
+
+		map<string, string>* getAttributes();
+		string* getAttribute(string name);
+		void setAttribute(string name, string value);
+
+		vector<StagingSetEntry>* getStageIns();
+		void addStageIn(string src, string dest, StagingMode mode);
+
+		vector<StagingSetEntry>* getStageOuts();
+		void addStageOut(string src, string dest, StagingMode mode);
+
+		vector<string>* getCleanups();
+		void addCleanup(string cleanup);
+
+		string* getStderr();
+		string* getStdout();
+
+		JobStatus* getStatus();
+		void setStatus(JobStatus* status);
+};
+
+#endif /* JOB_DESCRIPTION_H_ */
Index: modules/provider-coaster-c-client/src/CoasterError.h
===================================================================
--- modules/provider-coaster-c-client/src/CoasterError.h	(revision 0)
+++ modules/provider-coaster-c-client/src/CoasterError.h	(revision 3460)
@@ -0,0 +1,30 @@
+/*
+ * CoasterError.h
+ *
+ *  Created on: Aug 26, 2012
+ *      Author: mike
+ */
+
+#ifndef COASTERERROR_H_
+#define COASTERERROR_H_
+
+#include <string>
+#include <stdarg.h>
+#include <stdio.h>
+#include <sstream>
+
+#define MAX_MSG_LEN 256
+
+using namespace std;
+
+class CoasterError: public exception {
+	private:
+		const char* message;
+	public:
+		CoasterError(string msg);
+		CoasterError(const char* format, ...);
+		CoasterError(const stringstream* ss);
+		virtual const char* what() const throw();
+};
+
+#endif /* COASTERERROR_H_ */
Index: modules/provider-coaster-c-client/src/Logger.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Logger.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/Logger.cpp	(revision 3460)
@@ -0,0 +1,131 @@
+/*
+ * Logger.cpp
+ *
+ *  Created on: Aug 13, 2012
+ *      Author: mike
+ */
+
+#include "Logger.h"
+#include <string.h>
+#include <sys/time.h>
+#include <time.h>
+
+Logger::Logger(ostream& pout) {
+	out = &pout;
+	level = NONE;
+	setFile("<unknown>");
+	flushed = true;
+}
+
+Logger::~Logger() {
+}
+
+Logger& Logger::operator<< (Level plevel) {
+	setLevel(plevel);
+	return *this;
+}
+
+void Logger::setLevel(Level plevel) {
+	level = plevel;
+	strLevel = levelToStr(level);
+}
+
+const char* Logger::levelToStr(Level level) {
+	switch (level) {
+		case NONE:
+			return "NONE ";
+		case ERROR:
+			return "ERROR";
+		case WARN:
+			return "WARN ";
+		case INFO:
+			return "INFO ";
+		case DEBUG:
+			return "DEBUG";
+		default:
+			return "?????";
+	}
+}
+
+Logger& Logger::operator<< (string str) {
+	header();
+	*out << str << '\n';
+	return *this;
+}
+
+Logger& Logger::operator<< (const string* str) {
+	header();
+	*out << *str << '\n';
+	return *this;
+}
+
+Logger& Logger::operator<< (const char* str) {
+	header();
+	*out << str << '\n';
+	return *this;
+}
+
+Logger& Logger::operator<< (ostream& ( *pf )(ostream&)) {
+	(*pf)(*this);
+	return *this;
+}
+
+Logger& Logger::setFile(const char* pfile) {
+	 file = strrchr(pfile, '/');
+	 if (file == NULL) {
+		 file = pfile;
+	 }
+	 return *this;
+}
+
+Logger& Logger::flush() {
+	ostream::flush();
+	flushed = true;
+	return *this;
+}
+
+void Logger::log(Level level, const char* fileName, const char* msg) {
+	setLevel(level);
+	setFile(fileName);
+	header();
+	*out << msg << endl;
+}
+void Logger::log(Level level, const char* fileName, string msg) {
+	setLevel(level);
+	setFile(fileName);
+	header();
+	*out << msg << endl;
+}
+
+char* Logger::timeStamp() {
+	timeval tv;
+	tm *tm;
+	char fmt[TS_LEN + 10];
+
+	gettimeofday(&tv, NULL);
+	if((tm = localtime(&tv.tv_sec)) != NULL) {
+		strftime(fmt, sizeof(fmt), "%Y-%m-%d %H:%M:%S.%%03u%z", tm);
+	    snprintf(ts, sizeof(ts), fmt, tv.tv_usec / 1000);
+	}
+
+	return ts;
+}
+
+void Logger::header() {
+	if (flushed) {
+		*out << timeStamp() << " " << strLevel << " " << file << " ";
+		flushed = false;
+	}
+}
+
+StdoutLogger::StdoutLogger(): Logger(cout) {
+}
+
+StdoutLogger::~StdoutLogger() {
+}
+
+Logger& Logger::singleton() {
+	return *Logger::instance;
+}
+
+Logger* Logger::instance = new StdoutLogger();
Index: modules/provider-coaster-c-client/src/JobStatusHandler.h
===================================================================
--- modules/provider-coaster-c-client/src/JobStatusHandler.h	(revision 0)
+++ modules/provider-coaster-c-client/src/JobStatusHandler.h	(revision 3460)
@@ -0,0 +1,21 @@
+/*
+ * JobStatusHandler.h
+ *
+ *  Created on: Aug 31, 2012
+ *      Author: mike
+ */
+
+#ifndef JOBSTATUSHANDLER_H_
+#define JOBSTATUSHANDLER_H_
+
+#include "Handler.h"
+#include "JobStatus.h"
+
+class JobStatusHandler: public Handler {
+	public:
+		JobStatusHandler();
+		virtual ~JobStatusHandler();
+		virtual void requestReceived();
+};
+
+#endif /* JOBSTATUSHANDLER_H_ */
Index: modules/provider-coaster-c-client/src/Handler.h
===================================================================
--- modules/provider-coaster-c-client/src/Handler.h	(revision 0)
+++ modules/provider-coaster-c-client/src/Handler.h	(revision 3460)
@@ -0,0 +1,32 @@
+/*
+ * handler.h
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#ifndef HANDLER_H_
+#define HANDLER_H_
+
+#include "CoasterChannel.h"
+#include "RequestReply.h"
+
+class CoasterChannel;
+
+class Handler: public RequestReply {
+	protected:
+		virtual void sendReply(string& reply);
+		virtual void sendReply(const char* reply);
+
+	public:
+		virtual void receiveCompleted(int flags);
+
+		virtual void errorReceived();
+		virtual void requestReceived();
+
+		virtual void send(CoasterChannel* channel);
+
+		virtual void dataSent(Buffer* buf);
+};
+
+#endif /* HANDLER_H_ */
Index: modules/provider-coaster-c-client/src/Command.h
===================================================================
--- modules/provider-coaster-c-client/src/Command.h	(revision 0)
+++ modules/provider-coaster-c-client/src/Command.h	(revision 3460)
@@ -0,0 +1,46 @@
+/*
+ * command.h
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#ifndef COMMAND_H_
+#define COMMAND_H_
+
+#include <list>
+#include <string>
+#include "RequestReply.h"
+#include "CoasterChannel.h"
+#include "Flags.h"
+#include "CommandCallback.h"
+
+using namespace std;
+
+class CoasterChannel;
+class CommandCallback;
+
+class Command: public RequestReply {
+	private:
+		const string* name;
+		CommandCallback* cb;
+	public:
+		Command(const string* pname);
+
+		const string* getName();
+
+		virtual void send(CoasterChannel* channel);
+		virtual void send(CoasterChannel* channel, CommandCallback* cb);
+
+		virtual void receiveCompleted(int flags);
+
+		virtual void errorReceived();
+		virtual void replyReceived();
+
+		virtual void dataSent(Buffer* buf);
+
+		friend ostream& operator<< (ostream& os, Command* cmd);
+};
+
+
+#endif /* COMMAND_H_ */
Index: modules/provider-coaster-c-client/src/ChannelCallback.cpp
===================================================================
--- modules/provider-coaster-c-client/src/ChannelCallback.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/ChannelCallback.cpp	(revision 3460)
@@ -0,0 +1,14 @@
+/*
+ * ChannelCallback.cpp
+ *
+ *  Created on: Aug 30, 2012
+ *      Author: mike
+ */
+
+#include "ChannelCallback.h"
+
+ChannelCallback::ChannelCallback() {
+}
+
+ChannelCallback::~ChannelCallback() {
+}
Index: modules/provider-coaster-c-client/src/Lock.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Lock.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/Lock.cpp	(revision 3460)
@@ -0,0 +1,36 @@
+/*
+ * Lock.cpp
+ *
+ *  Created on: Aug 28, 2012
+ *      Author: mike
+ */
+
+#include "Lock.h"
+
+Lock::Lock() {
+	pthread_mutex_init(&l, NULL);
+}
+
+Lock::~Lock() {
+}
+
+void Lock::lock() {
+	pthread_mutex_lock(&l);
+}
+
+void Lock::unlock() {
+	pthread_mutex_unlock(&l);
+}
+
+pthread_mutex_t* Lock::getMutex() {
+	return &l;
+}
+
+Lock::Scoped::Scoped(Lock& plock) {
+	myLock = &plock;
+	myLock->lock();
+}
+
+Lock::Scoped::~Scoped() {
+	myLock->unlock();
+}
Index: modules/provider-coaster-c-client/src/CoasterChannel.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CoasterChannel.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/CoasterChannel.cpp	(revision 3460)
@@ -0,0 +1,320 @@
+/*
+ * coaster-channel.cpp
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#include "CoasterChannel.h"
+#include "CoasterError.h"
+#include "HeartBeatCommand.h"
+#include <stdlib.h>
+#include <errno.h>
+#include <string.h>
+#include <sys/types.h>
+#include <sys/socket.h>
+
+#include <sstream>
+
+using namespace std;
+
+int socksend(int fd, const char* buf, int len, int flags);
+
+class HeartBeatCommand;
+
+DataChunk::DataChunk() {
+	buf = NULL;
+	cb = NULL;
+	bufpos = 0;
+}
+
+DataChunk::DataChunk(Buffer* pbuf, ChannelCallback* pcb) {
+	buf = pbuf;
+	cb = pcb;
+	bufpos = 0;
+}
+
+void DataChunk::reset() {
+	bufpos = 0;
+}
+
+CoasterChannel::CoasterChannel(CoasterClient* pClient, CoasterLoop* pLoop, HandlerFactory* pHandlerFactory) {
+	sockFD = 0;
+	handlerFactory = pHandlerFactory;
+	tagSeq = rand() % 65536;
+	loop = pLoop;
+	client = pClient;
+
+	readState = READ_STATE_IDLE;
+
+	whdr.buf = new DynamicBuffer(HEADER_LENGTH);
+	rhdr.buf = new DynamicBuffer(HEADER_LENGTH);
+}
+
+CoasterChannel::~CoasterChannel() {
+	delete whdr.buf;
+	delete rhdr.buf;
+}
+
+ostream& operator<< (ostream& os, CoasterChannel* channel) {
+	os << "Channel[" << channel->getClient()->getURL() << "]";
+	return os;
+}
+
+
+void CoasterChannel::start() {
+	if (sockFD == 0) {
+		throw CoasterError("channel start() called but no socket set");
+	}
+}
+
+void CoasterChannel::shutdown() {
+
+}
+
+int CoasterChannel::getSockFD() {
+	return sockFD;
+}
+
+void CoasterChannel::setSockFD(int psockFD) {
+	sockFD = psockFD;
+}
+
+void CoasterChannel::read() {
+	switch(readState) {
+		case READ_STATE_IDLE:
+			break;
+		case READ_STATE_HDR:
+			if (read(&rhdr)) {
+				// full header read
+				msg.reset();
+				decodeHeader(&rtag, &rflags, &rlen);
+				msg.buf = new DynamicBuffer(rlen);
+				readState = READ_STATE_DATA;
+			}
+			else {
+				break;
+			}
+		case READ_STATE_DATA:
+			if (read(&msg)) {
+				// full message read
+				dispatchData();
+				rhdr.reset();
+				readState = READ_STATE_HDR;
+			}
+			break;
+	}
+}
+
+bool CoasterChannel::read(DataChunk* dc) {
+	int ret = recv(sockFD, dc->buf->getModifiableData(), (dc->buf->getLen() - dc->bufpos), MSG_DONTWAIT);
+	if (ret == -1) {
+		if (errno == EAGAIN || errno == EWOULDBLOCK) {
+			return false;
+		}
+		else {
+			throw CoasterError("Socket read error: %s", strerror(errno));
+		}
+	}
+	else {
+		dc->bufpos += ret;
+		if (dc->bufpos == dc->buf->getLen()) {
+			return true;
+		}
+	}
+}
+
+void CoasterChannel::dispatchData() {
+	if (rflags & FLAG_REPLY != 0) {
+		dispatchReply();
+	}
+	else {
+		dispatchRequest();
+	}
+}
+
+void CoasterChannel::dispatchReply() {
+	if (commands.count(rtag) == 0) {
+		throw new CoasterError("Received reply to unknown command (tag: %d)", rtag);
+	}
+	Command* cmd = commands[rtag];
+	if (rflags & FLAG_SIGNAL != 0) {
+		try {
+			cmd->signalReceived(msg.buf);
+		}
+		catch (exception &e) {
+			Logger::singleton() << endl;
+			LogWarn << endl;
+			LogWarn << "Command::signalReceived() threw exception: " << e.what() << endl;
+		}
+		catch (...) {
+			LogWarn << "Command::signalReceived() threw unknown exception" << endl;
+		}
+	}
+	else {
+		cmd->dataReceived(msg.buf, rflags);
+		if (rflags & FLAG_FINAL) {
+			unregisterCommand(cmd);
+			try {
+				cmd->receiveCompleted(rflags);
+			}
+			catch (exception &e) {
+				LogWarn << "Command::receiveCompleted() threw exception: " << e.what() << endl;
+			}
+			catch (...) {
+				LogWarn << "Command::receiveCompleted() threw unknown exception" << endl;
+			}
+		}
+	}
+}
+
+void CoasterChannel::dispatchRequest() {
+	if (handlers.count(rtag) == 0) {
+		// initial request
+		string* name = msg.buf->str();
+		Handler* h = handlerFactory->newInstance(name);
+		if (h == NULL) {
+			LogWarn << "Unknown handler: " << name << endl;
+		}
+		else {
+			registerHandler(rtag, h);
+		}
+		delete name;
+	}
+	else {
+		Handler* h = handlers[rtag];
+		if (rflags & FLAG_SIGNAL != 0) {
+			try {
+				h->signalReceived(msg.buf);
+			}
+			catch (exception &e) {
+				LogWarn << "Handler::signalReceived() threw exception: " << e.what() << endl;
+			}
+			catch (...) {
+				LogWarn << "Handler::signalReceived() threw unknown exception" << endl;
+			}
+		}
+		else {
+			h->dataReceived(msg.buf, rflags);
+			if (rflags & FLAG_FINAL) {
+				try{
+					h->receiveCompleted(rflags);
+				}
+				catch (exception &e) {
+					LogWarn << "Handler::receiveCompleted() threw exception: " << e.what() << endl;
+				}
+				catch (...) {
+					LogWarn << "Handler::receiveCompleted() threw unknown exception" << endl;
+				}
+			}
+		}
+	}
+}
+
+bool CoasterChannel::write() { Lock::Scoped l(writeLock);
+	DataChunk* dc = sendQueue.front();
+
+	Buffer* buf = dc->buf;
+
+	int ret = socksend(sockFD, buf->getData(), (buf->getLen() - dc->bufpos), MSG_DONTWAIT);
+	if (ret == -1) {
+		if (errno == EAGAIN || errno == EWOULDBLOCK) {
+			return false;
+		}
+		else {
+			throw CoasterError("Socket write error: %s", strerror(errno));
+		}
+	}
+	else {
+		dc->bufpos += ret;
+		if (dc->bufpos == buf->getLen()) {
+			sendQueue.pop_front();
+			if (dc->cb != NULL) {
+				try {
+					dc->cb->dataSent(buf);
+				}
+				catch (exception &e) {
+					LogWarn << "Callback threw exception: " << e.what() << endl;
+				}
+				catch (...) {
+					LogWarn << "Callback threw unknown exception" << endl;
+				}
+			}
+		}
+		return true;
+	}
+}
+
+void CoasterChannel::makeHeader(int tag, Buffer* buf, int flags) {
+	whdr.reset();
+	Buffer* hdr = whdr.buf;
+	hdr->putInt(0, tag);
+	hdr->putInt(4, flags);
+	hdr->putInt(8, buf->getLen());
+	hdr->putInt(12, tag ^ flags ^ buf->getLen());
+	hdr->putInt(16, 0);
+}
+
+void CoasterChannel::decodeHeader(int* tag, int* flags, int* len) {
+	Buffer* buf = rhdr.buf;
+	*tag = buf->getInt(0);
+	*flags = buf->getInt(4);
+	*len = buf->getInt(8);
+	int hcsum = buf->getInt(12);
+	int ccsum = *tag ^ *flags ^ *len;
+	if (hcsum != ccsum) {
+		throw CoasterError("Header checksum failed. Received checksum: %d, computed checksum: %d", hcsum, ccsum);
+	}
+}
+
+void CoasterChannel::registerCommand(Command* cmd) {
+	int tag = tagSeq++;
+	cmd->setTag(tag);
+	commands[tag] = cmd;
+}
+
+void CoasterChannel::unregisterCommand(Command* cmd) {
+	commands.erase(cmd->getTag());
+}
+
+void CoasterChannel::registerHandler(int tag, Handler* h) {
+	h->setTag(tag);
+	handlers[tag] = h;
+}
+
+void CoasterChannel::unregisterHandler(Handler* h) {
+	handlers.erase(h->getTag());
+}
+
+
+void CoasterChannel::send(int tag, Buffer* buf, int flags, ChannelCallback* cb) { Lock::Scoped l(writeLock);
+	makeHeader(tag, buf, flags);
+	sendQueue.push_back(&whdr);
+	sendQueue.push_back(new DataChunk(buf, cb));
+	loop->requestWrite(this);
+}
+
+CoasterClient* CoasterChannel::getClient() {
+	return client;
+}
+
+void CoasterChannel::checkHeartbeat() {
+	Command* cmd = new HeartBeatCommand();
+	cmd->send(this);
+}
+
+void CoasterChannel::errorReceived(Command* cmd, string* message, string* details) {
+	delete cmd;
+	LogWarn << "Heartbeat failed: " << message << endl;
+}
+
+void CoasterChannel::replyReceived(Command* cmd) {
+	delete cmd;
+}
+
+/*
+ * Without this, GCC gets confused by CoasterChannel::send.
+ */
+int socksend(int fd, const char* buf, int len, int flags) {
+	return send(fd, buf, len, flags);
+}
Index: modules/provider-coaster-c-client/src/CoasterLoop.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CoasterLoop.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/CoasterLoop.cpp	(revision 3460)
@@ -0,0 +1,239 @@
+/*
+ * coaster-loop.cpp
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#include "CoasterLoop.h"
+#include "CoasterError.h"
+#include <unistd.h>
+#include <fcntl.h>
+#include <errno.h>
+#include <string.h>
+
+void* run(void* ptr);
+void checkSelectError(int ret);
+
+CoasterLoop::CoasterLoop() {
+	started = false;
+	done = false;
+	socketCount = 0;
+	FD_ZERO(&rfds);
+	FD_ZERO(&wfds);
+}
+
+void CoasterLoop::start() { Lock::Scoped l(lock);
+	if (started) {
+		return;
+	}
+
+	time(&lastHeartbeatCheck);
+
+	if (pipe2(wakePipe, O_NONBLOCK) != 0) {
+			throw CoasterError(string("Could not create pipe: ") + strerror(errno));
+	}
+	FD_SET(wakePipe[0], &rfds);
+
+	thread = pthread_create(&thread, NULL, run, this);
+
+	started = 1;
+}
+
+void CoasterLoop::stop() { Lock::Scoped l(lock);
+
+	if (!started) {
+		return;
+	}
+	done = 1;
+}
+
+void* run(void* ptr) {
+	struct timeval timeout;
+	CoasterLoop* loop = (CoasterLoop*) ptr;
+	fd_set myrfds, mywfds;
+	fd_set* rfds = loop->getReadFDs();
+	fd_set* wfds = loop->getWriteFDs();
+
+	while(1) {
+		{ Lock::Scoped l(loop->lock);
+			if (loop->done) {
+				loop->started = false;
+				break;
+			}
+			loop->addSockets();
+			loop->removeSockets();
+		}
+
+		timeout.tv_sec = 0.1;
+		timeout.tv_usec = 0;
+
+		// fd sets are updated by select, so make new ones every time
+		memcpy(&myrfds, rfds, sizeof(myrfds));
+		int ret = select(loop->getMaxFD() + 1, &myrfds, NULL, NULL, &timeout);
+
+		checkSelectError(ret);
+
+		// can read or has data to write
+		// try to read from each socket
+		if (!loop->readSockets(&myrfds)) {
+			// no channel sockets had anything to read, so there is data to write
+			{ Lock::Scoped l(loop->lock);
+				// synchronize when copying wfds since they are concurrently updated
+				// based on whether a channel has stuff to write or not
+				memcpy(&mywfds, wfds, sizeof(mywfds));
+			}
+
+			timeout.tv_sec = 0;
+			timeout.tv_usec = 0;
+			// don't wait; just see if any sockets that need to be written to
+			// can be written to
+			int ret = select(loop->getMaxFD() + 1, NULL, &mywfds, NULL, &timeout);
+			checkSelectError(ret);
+			loop->writeSockets(&mywfds);
+		}
+		loop->checkHeartbeats();
+	}
+
+	return NULL;
+}
+
+bool CoasterLoop::readSockets(fd_set* fds) {
+	map<int, CoasterChannel*>::iterator it;
+
+	bool writePending = false;
+
+	for (it = channelMap.begin(); it != channelMap.end(); ++it) {
+		if (FD_ISSET(it->first, fds)) {
+			if (it->first == getWakePipeReadFD()) {
+				writePending = true;
+			}
+			else {
+				it->second->read();
+			}
+		}
+	}
+
+	return writePending;
+}
+
+void CoasterLoop::writeSockets(fd_set* fds) {
+	map<int, CoasterChannel*>::iterator it;
+
+	for (it = channelMap.begin(); it != channelMap.end(); ++it) {
+		if (FD_ISSET(it->first, fds)) {
+			if (it->second->write()) {
+				acknowledgeWake();
+			}
+		}
+	}
+}
+
+
+void checkSelectError(int ret) {
+	if (ret < 0) {
+		if (errno == EBADF) {
+			// at least one fd is invalid/has an error
+
+		}
+		else {
+			throw CoasterError(string("Error in select: ") + strerror(errno));
+		}
+	}
+}
+
+void CoasterLoop::addSockets() {
+	// must be called with lock held
+	list<CoasterChannel*>::iterator i;
+	for (i = addList.begin(); i != addList.end(); ++i) {
+		int sockFD = (*i)->getSockFD();
+		FD_SET(sockFD, &rfds);
+		channelMap[sockFD] = *i;
+		socketCount++;
+	}
+
+	updateMaxFD();
+
+	addList.clear();
+}
+
+void CoasterLoop::removeSockets() {
+	// must be called with lock held
+	list<CoasterChannel*>::iterator i;
+	for (i = removeList.begin(); i != removeList.end(); ++i) {
+		int sockFD = (*i)->getSockFD();
+		FD_CLR(sockFD, &rfds);
+		channelMap.erase(sockFD);
+		socketCount--;
+	}
+
+	updateMaxFD();
+
+	removeList.clear();
+}
+
+void CoasterLoop::addChannel(CoasterChannel* channel) { Lock::Scoped l(lock);
+	addList.push_back(channel);
+}
+
+void CoasterLoop::removeChannel(CoasterChannel* channel) { Lock::Scoped l(lock);
+	removeList.push_back(channel);
+}
+
+void CoasterLoop::awake() {
+	int result = write(wakePipe[1], "0", 1);
+}
+
+void CoasterLoop::acknowledgeWake() {
+	char buf[1];
+	int result = read(wakePipe[0], buf, 1);
+}
+
+fd_set* CoasterLoop::getReadFDs() {
+	return &rfds;
+}
+
+fd_set* CoasterLoop::getWriteFDs() {
+	return &wfds;
+}
+
+int CoasterLoop::getMaxFD() {
+	return maxFD;
+}
+
+void CoasterLoop::updateMaxFD() {
+	maxFD = getWakePipeReadFD();
+
+	map<int, CoasterChannel*>::iterator it;
+	for (it = channelMap.begin(); it != channelMap.end(); ++it) {
+		if (maxFD < it->first) {
+			maxFD = it->first;
+		}
+	}
+}
+
+int CoasterLoop::getWakePipeReadFD() {
+	return wakePipe[0];
+}
+
+void CoasterLoop::requestWrite(CoasterChannel* channel) { Lock::Scoped l(lock);
+	FD_SET(channel->getSockFD(), &wfds);
+	updateMaxFD();
+	awake();
+}
+
+void CoasterLoop::checkHeartbeats() {
+	time_t now;
+
+	time(&now);
+
+	if (now - lastHeartbeatCheck > HEARTBEAT_CHECK_INTERVAL) {
+		lastHeartbeatCheck = now;
+		{ Lock::Scoped l(lock);
+			map<int, CoasterChannel*>::iterator it;
+			for (it = channelMap.begin(); it != channelMap.end(); ++it) {
+				it->second->checkHeartbeat();
+			}
+		}
+	}
+}
Index: modules/provider-coaster-c-client/src/ConditionVariable.cpp
===================================================================
--- modules/provider-coaster-c-client/src/ConditionVariable.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/ConditionVariable.cpp	(revision 3460)
@@ -0,0 +1,28 @@
+/*
+ * ConditionVariable.cpp
+ *
+ *  Created on: Sep 7, 2012
+ *      Author: mike
+ */
+
+#include "ConditionVariable.h"
+
+ConditionVariable::ConditionVariable() {
+	pthread_cond_init(&cv, NULL);
+}
+
+ConditionVariable::~ConditionVariable() {
+	pthread_cond_destroy(&cv);
+}
+
+void ConditionVariable::wait(Lock& lock) {
+	pthread_cond_wait(&cv, lock.getMutex());
+}
+
+void ConditionVariable::signal() {
+	pthread_cond_signal(&cv);
+}
+
+void ConditionVariable::broadcast() {
+	pthread_cond_broadcast(&cv);
+}
Index: modules/provider-coaster-c-client/src/HeartBeatCommand.cpp
===================================================================
--- modules/provider-coaster-c-client/src/HeartBeatCommand.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/HeartBeatCommand.cpp	(revision 3460)
@@ -0,0 +1,38 @@
+/*
+ * HeartBeatCommand.cpp
+ *
+ *  Created on: Sep 5, 2012
+ *      Author: mike
+ */
+
+#include "HeartBeatCommand.h"
+#include "Logger.h"
+#include <sstream>
+
+string HeartBeatCommand::NAME("HEARTBEAT");
+
+HeartBeatCommand::HeartBeatCommand(): Command(&NAME) {
+}
+
+HeartBeatCommand::~HeartBeatCommand() {
+}
+
+void HeartBeatCommand::send(CoasterChannel* channel, CommandCallback* cb) {
+	timeval now;
+
+	gettimeofday(&now, NULL);
+	sendtime = now.tv_sec * 1000 + now.tv_usec / 1000;
+	addOutData(new StaticBuffer(sendtime));
+
+	Command::send(channel, cb);
+}
+
+void HeartBeatCommand::dataSent(Buffer* buf) {
+	delete buf;
+}
+
+void HeartBeatCommand::replyReceived() {
+	long rectime = getInData()->at(0)->getLong(0);
+
+	LogInfo << "Latency for " << getChannel() << ": " << (rectime - sendtime) << endl;
+}
Index: modules/provider-coaster-c-client/src/StagingSetEntry.h
===================================================================
--- modules/provider-coaster-c-client/src/StagingSetEntry.h	(revision 0)
+++ modules/provider-coaster-c-client/src/StagingSetEntry.h	(revision 3460)
@@ -0,0 +1,30 @@
+/*
+ * StagingSetEntry.h
+ *
+ *  Created on: Aug 11, 2012
+ *      Author: mike
+ */
+
+#ifndef STAGINGSETENTRY_H_
+#define STAGINGSETENTRY_H_
+
+#include <string>
+
+using namespace std;
+
+enum StagingMode { ALWAYS = 1, IF_PRESENT = 2, ON_ERROR = 4, ON_SUCCESS = 8 };
+
+class StagingSetEntry {
+	private:
+		string source;
+		string destination;
+		StagingMode mode;
+	public:
+		StagingSetEntry(string source, string destination, StagingMode mode);
+		string getSource();
+		string getDestination();
+		StagingMode getMode();
+		virtual ~StagingSetEntry();
+};
+
+#endif /* STAGINGSETENTRY_H_ */
Index: modules/provider-coaster-c-client/src/CommandCallback.h
===================================================================
--- modules/provider-coaster-c-client/src/CommandCallback.h	(revision 0)
+++ modules/provider-coaster-c-client/src/CommandCallback.h	(revision 3460)
@@ -0,0 +1,25 @@
+/*
+ * CommandCallback.h
+ *
+ *  Created on: Sep 7, 2012
+ *      Author: mike
+ */
+
+#ifndef COMMANDCALLBACK_H_
+#define COMMANDCALLBACK_H_
+
+#include <string>
+#include "Command.h"
+
+class Command;
+
+using namespace std;
+
+class CommandCallback {
+	public:
+		virtual void errorReceived(Command* cmd, string* message, string* details) = 0;
+		virtual void replyReceived(Command* cmd) = 0;
+};
+
+
+#endif /* COMMANDCALLBACK_H_ */
Index: modules/provider-coaster-c-client/src/Flags.h
===================================================================
--- modules/provider-coaster-c-client/src/Flags.h	(revision 0)
+++ modules/provider-coaster-c-client/src/Flags.h	(revision 3460)
@@ -0,0 +1,16 @@
+/*
+ * Constants.h
+ *
+ *  Created on: Aug 30, 2012
+ *      Author: mike
+ */
+
+#ifndef CONSTANTS_H_
+#define CONSTANTS_H_
+
+#define FLAG_ERROR 0x04
+#define FLAG_REPLY 0x01
+#define FLAG_SIGNAL 0x10
+#define FLAG_FINAL 0x02
+
+#endif /* CONSTANTS_H_ */
Index: modules/provider-coaster-c-client/src/JobSubmitCommand.h
===================================================================
--- modules/provider-coaster-c-client/src/JobSubmitCommand.h	(revision 0)
+++ modules/provider-coaster-c-client/src/JobSubmitCommand.h	(revision 3460)
@@ -0,0 +1,26 @@
+#ifndef JOB_SUBMIT_COMMAND_H_
+#define JOB_SUBMIT_COMMAND_H_
+
+#include "Command.h"
+#include "CommandCallback.h"
+#include "Job.h"
+#include <vector>
+#include <string>
+#include "Buffer.h"
+
+using namespace std;
+
+class JobSubmitCommand: public Command {
+	private:
+		Job* job;
+
+	public:
+		static string NAME;
+		JobSubmitCommand(Job* job);
+		virtual void send(CoasterChannel* channel, CommandCallback* cb);
+		Job* getJob();
+	private:
+		void serialize();
+};
+
+#endif
Index: modules/provider-coaster-c-client/src/CoasterClient.h
===================================================================
--- modules/provider-coaster-c-client/src/CoasterClient.h	(revision 0)
+++ modules/provider-coaster-c-client/src/CoasterClient.h	(revision 3460)
@@ -0,0 +1,77 @@
+/*
+ * coaster-client.h
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#ifndef COASTER_CLIENT_H_
+#define COASTER_CLIENT_H_
+
+#include <string>
+#include "Lock.h"
+#include "ConditionVariable.h"
+#include "Command.h"
+#include "CoasterChannel.h"
+#include "CoasterLoop.h"
+#include "HandlerFactory.h"
+#include "Job.h"
+#include <list>
+#include <map>
+
+#include <netdb.h>
+
+using namespace std;
+
+class HandlerFactory;
+class CoasterLoop;
+class CoasterChannel;
+
+class ConnectionError: public exception {
+	private:
+		const char* message;
+	public:
+		ConnectionError(string msg);
+
+		virtual const char* what() const throw();
+};
+
+class CoasterClient: public CommandCallback {
+	private:
+		Lock lock;
+		ConditionVariable cv;
+		string URL;
+		CoasterChannel* channel;
+		bool started;
+
+		int sockFD;
+
+		int getPort();
+		string getHostName();
+		struct addrinfo* resolve(const char* hostName, int port);
+
+		CoasterLoop* loop;
+		HandlerFactory* handlerFactory;
+
+		map<const string*, Job*> jobs;
+		list<Job*> doneJobs;
+	public:
+		CoasterClient(string URL, CoasterLoop& loop);
+		void start();
+		void stop();
+
+		void submit(Job& job);
+		void waitForJob(Job& job);
+
+		list<Job*>* getAndPurgeDoneJobs();
+		void waitForJobs();
+
+		void updateJobStatus(string& jobId, JobStatus* status);
+
+		string& getURL();
+
+		void errorReceived(Command* cmd, string* message, string* details);
+		void replyReceived(Command* cmd);
+};
+
+#endif /* COASTER_CLIENT_H_ */
Index: modules/provider-coaster-c-client/src/HandlerFactory.cpp
===================================================================
--- modules/provider-coaster-c-client/src/HandlerFactory.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/HandlerFactory.cpp	(revision 3460)
@@ -0,0 +1,38 @@
+/*
+ * HandlerFactory.cpp
+ *
+ *  Created on: Aug 28, 2012
+ *      Author: mike
+ */
+
+#include "HandlerFactory.h"
+
+HandlerFactory::HandlerFactory() {
+}
+
+HandlerFactory::~HandlerFactory() {
+}
+
+template<typename T> Handler * newHandler() { return new T; }
+
+template<typename T> void HandlerFactory::addHandler(string name) {
+	creators[name] = &newHandler<T>;
+}
+
+Handler* HandlerFactory::newInstance(string& name) {
+	if (creators.count(name) == 0) {
+		return NULL;
+	}
+	else {
+		return creators[name]();
+	}
+}
+
+Handler* HandlerFactory::newInstance(const string* name) {
+	if (creators.count(*name) == 0) {
+		return NULL;
+	}
+	else {
+		return creators[*name]();
+	}
+}
Index: modules/provider-coaster-c-client/src/RequestReply.h
===================================================================
--- modules/provider-coaster-c-client/src/RequestReply.h	(revision 0)
+++ modules/provider-coaster-c-client/src/RequestReply.h	(revision 3460)
@@ -0,0 +1,60 @@
+/*
+ * RequestReply.h
+ *
+ *  Created on: Aug 30, 2012
+ *      Author: mike
+ */
+
+#ifndef REQUESTREPLY_H_
+#define REQUESTREPLY_H_
+
+#include "ChannelCallback.h"
+#include "Buffer.h"
+#include "Flags.h"
+#include <vector>
+
+class CoasterChannel;
+
+using namespace std;
+
+class RequestReply: public ChannelCallback {
+	private:
+		CoasterChannel* channel;
+		vector<Buffer*> outData;
+		vector<Buffer*> inData;
+		vector<Buffer*>* errorData;
+
+		void clearBufferVector(vector<Buffer*>& v);
+
+	protected:
+		virtual void addOutData(Buffer*);
+		virtual void addInData(Buffer*);
+		virtual void addErrorData(Buffer*);
+
+		virtual vector<Buffer*>* getOutData();
+		virtual vector<Buffer*>* getErrorData();
+		virtual vector<Buffer*>* getInData();
+
+		int getInDataAsInt(int index);
+		long getInDataAsLong(int index);
+		void getInDataAsString(int index, string& dest);
+
+		string getErrorString();
+
+		int tag;
+	public:
+		RequestReply();
+		virtual ~RequestReply();
+
+		void setChannel(CoasterChannel* pchannel);
+		CoasterChannel* getChannel();
+
+		void setTag(int ptag);
+		int getTag();
+
+		virtual void dataReceived(Buffer*, int flags);
+		virtual void signalReceived(Buffer*);
+		virtual void receiveCompleted(int flags) = 0;
+};
+
+#endif /* REQUESTREPLY_H_ */
Index: modules/provider-coaster-c-client/src/ClientHandlerFactory.h
===================================================================
--- modules/provider-coaster-c-client/src/ClientHandlerFactory.h	(revision 0)
+++ modules/provider-coaster-c-client/src/ClientHandlerFactory.h	(revision 3460)
@@ -0,0 +1,19 @@
+/*
+ * ClientHandlerFactory.h
+ *
+ *  Created on: Aug 31, 2012
+ *      Author: mike
+ */
+
+#ifndef CLIENTHANDLERFACTORY_H_
+#define CLIENTHANDLERFACTORY_H_
+
+#include "HandlerFactory.h"
+
+class ClientHandlerFactory: public HandlerFactory {
+	public:
+		ClientHandlerFactory();
+		virtual ~ClientHandlerFactory();
+};
+
+#endif /* CLIENTHANDLERFACTORY_H_ */
Index: modules/provider-coaster-c-client/src/Buffer.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Buffer.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/Buffer.cpp	(revision 3460)
@@ -0,0 +1,161 @@
+/*
+ * Buffer.cpp
+ *
+ *  Created on: Aug 30, 2012
+ *      Author: mike
+ */
+
+#include "Buffer.h"
+#include <stdlib.h>
+
+Buffer::Buffer(int plen) {
+	len = plen;
+}
+
+int Buffer::getLen() const {
+	return len;
+}
+
+const char* Buffer::getData() {
+	return NULL;
+}
+
+char* Buffer::getModifiableData() {
+	throw logic_error("putInt called on static buffer");
+}
+
+void Buffer::setData(const char* pdata) {
+	throw logic_error("illegal operation: Buffer::setData()");
+}
+
+Buffer::~Buffer() {
+}
+
+string* Buffer::str() {
+	return new string(getData(), getLen());
+}
+
+int Buffer::getInt(int index) {
+	if (index + 4 > getLen()) {
+		throw out_of_range("getInt index out of range");
+	}
+	const char* buf = getData();
+	int value = 0;
+	index += 3;
+	for (int i = 0; i < 4; i++) {
+		value <<= 8;
+		value = value + (0x000000ff & buf[index--]);
+	}
+
+	return value;
+}
+
+long Buffer::getLong(int index) {
+	if (index + 8 > getLen()) {
+		throw out_of_range("getLong index out of range");
+	}
+	const char* buf = getData();
+	long value = 0;
+	index += 7;
+	for (int i = 0; i < 8; i++) {
+		value <<= 8;
+		value = value + (0x00000000000000ffL & buf[index--]);
+	}
+
+	return value;
+}
+
+void Buffer::putInt(int index, int value) {
+	if (index + 4 > getLen()) {
+		throw out_of_range("putInt index out of range");
+	}
+	char* buf = getModifiableData();
+	for (int i = 0; i < 4; i++) {
+		buf[index++] = value & 0x000000ff;
+		value >>= 8;
+	}
+}
+
+void Buffer::putLong(int index, long value) {
+	if (index + 8 > getLen()) {
+		throw out_of_range("putLong index out of range");
+	}
+	char* buf = getModifiableData();
+	for (int i = 0; i < 8; i++) {
+		buf[index++] = value & 0x00000000000000ffL;
+		value >>= 8;
+	}
+}
+
+Buffer* Buffer::wrap(int i) {
+	DynamicBuffer* b = new DynamicBuffer(4);
+	b->putInt(0, i);
+	return b;
+}
+
+Buffer* Buffer::wrap(long l) {
+	DynamicBuffer* b = new DynamicBuffer(8);
+	b->putLong(0, l);
+	return b;
+}
+
+Buffer* Buffer::wrap(const char* data, int len) {
+	StaticBuffer* b = new StaticBuffer(len);
+	b->setData(data);
+	return b;
+}
+
+Buffer* Buffer::wrap(string s) {
+	StaticBuffer* b = new StaticBuffer(s.length());
+	b->setData(s.data());
+	return b;
+}
+
+Buffer* Buffer::wrap(const string* s) {
+	StaticBuffer* b = new StaticBuffer(s->length());
+	b->setData(s->data());
+	return b;
+}
+
+ostream& operator<< (ostream& os, Buffer& buf) {
+	const char* data = buf.getData();
+	int len = buf.getLen();
+
+	for (int i = 0; i < len; i++) {
+		os.put(data[i]);
+	}
+
+	return os;
+}
+
+StaticBuffer::StaticBuffer(int plen): Buffer(plen) {
+}
+
+const char* StaticBuffer::getData() {
+	return data;
+}
+
+void StaticBuffer::setData(const char* pdata) {
+	data = pdata;
+}
+
+StaticBuffer::~StaticBuffer() {
+}
+
+DynamicBuffer::DynamicBuffer(int plen): Buffer(plen) {
+	data = (char *) malloc(len);
+}
+
+
+const char* DynamicBuffer::getData() {
+	return data;
+}
+
+char* DynamicBuffer::getModifiableData() {
+	return data;
+}
+
+DynamicBuffer::~DynamicBuffer() {
+	free(data);
+}
+
Index: modules/provider-coaster-c-client/src/Job.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Job.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/Job.cpp	(revision 3460)
@@ -0,0 +1,211 @@
+#include "Job.h"
+#include <sstream>
+
+using namespace std;
+
+static int seq = 0;
+
+Job::Job(string pexecutable) {
+	executable = pexecutable;
+	stringstream ss;
+	ss << "job-";
+	ss << seq++;
+	identity = ss.str();
+
+	arguments = NULL;
+	directory = NULL;
+	stdinLocation = NULL;
+	stdoutLocation = NULL;
+	stderrLocation = NULL;
+	jobManager = NULL;
+
+	env = NULL;
+	attributes = NULL;
+	stageIns = NULL;
+	stageOuts = NULL;
+	cleanups = NULL;
+
+	stdout = NULL;
+	stderr = NULL;
+
+	status = NULL;
+}
+
+string& Job::getIdentity() {
+	return identity;
+}
+
+vector<string*>* Job::getArguments() {
+	return arguments;
+}
+
+void Job::addArgument(string& arg) {
+	if (arguments == NULL) {
+		arguments = new vector<string*>;
+	}
+	arguments->push_back(new string(arg));
+}
+
+string& Job::getExecutable() {
+	return executable;
+}
+
+void Job::addArgument(const char* arg) {
+	addArgument(*(new string(arg)));
+}
+
+string* Job::getDirectory() {
+	return directory;
+}
+
+void Job::setDirectory(string& pdirectory) {
+	directory = &pdirectory;
+}
+
+string* Job::getStdinLocation() {
+	return stdinLocation;
+}
+
+void Job::setStdinLocation(string& loc) {
+	stdinLocation = &loc;
+}
+
+string* Job::getStdoutLocation() {
+	return stdoutLocation;
+}
+
+void Job::setStdoutLocation(string& loc) {
+	stdoutLocation = &loc;
+}
+
+string* Job::getStderrLocation() {
+	return stderrLocation;
+}
+
+void Job::setStderrLocation(string& loc) {
+	stderrLocation = &loc;
+}
+
+string* Job::getJobManager() {
+	return jobManager;
+}
+
+void Job::setJobManager(string& jm) {
+	jobManager = &jm;
+}
+
+map<string, string>* Job::getEnv() {
+	return env;
+}
+
+string* Job::getEnv(string name) {
+	if (env == NULL) {
+		return NULL;
+	}
+	else {
+		map<string, string>::iterator it;
+		it = env->find(name);
+		if (it == env->end()) {
+			return NULL;
+		}
+		else {
+			return &(it->second);
+		}
+	}
+}
+
+void Job::setEnv(string name, string value) {
+	if (env == NULL) {
+		env = new map<string, string>;
+	}
+	env->insert(pair<string, string>(name, value));
+}
+
+map<string, string>* Job::getAttributes() {
+	return attributes;
+}
+
+string* Job::getAttribute(string name) {
+	if (attributes == NULL) {
+		return NULL;
+	}
+	else {
+		map<string, string>::iterator it;
+		it = attributes->find(name);
+		if (it == attributes->end()) {
+			return NULL;
+		}
+		else {
+			return &(it->second);
+		}
+	}
+}
+
+void Job::setAttribute(string name, string value) {
+	if (attributes == NULL) {
+		attributes = new map<string, string>;
+	}
+	attributes->insert(pair<string, string>(name, value));
+}
+
+vector<StagingSetEntry>* Job::getStageIns() {
+	return stageIns;
+}
+
+void Job::addStageIn(string src, string dest, StagingMode mode) {
+	if (stageIns == NULL) {
+		stageIns = new vector<StagingSetEntry>;
+	}
+	stageIns->push_back(StagingSetEntry(src, dest, mode));
+}
+
+vector<StagingSetEntry>* Job::getStageOuts() {
+	return stageOuts;
+}
+
+void Job::addStageOut(string src, string dest, StagingMode mode) {
+	if (stageOuts == NULL) {
+		stageOuts = new vector<StagingSetEntry>;
+	}
+	stageOuts->push_back(StagingSetEntry(src, dest, mode));
+}
+
+vector<string>* Job::getCleanups() {
+	return cleanups;
+}
+
+void Job::addCleanup(string cleanup) {
+	if (cleanups == NULL) {
+		cleanups = new vector<string>;
+	}
+	cleanups->push_back(cleanup);
+}
+
+string* Job::getStderr() {
+	return stderr;
+}
+
+string* Job::getStdout() {
+	return stdout;
+}
+
+JobStatus* Job::getStatus() {
+	return status;
+}
+
+void Job::setStatus(JobStatus* newStatus) {
+	newStatus->setPreviousStatus(status);
+	status = newStatus;
+}
+
+Job::~Job() {
+	if (status != NULL) {
+		delete status;
+	}
+	if (arguments != NULL) {
+		for (int i = 0; i < arguments->size(); i++) {
+			delete arguments->at(i);
+		}
+		delete arguments;
+	}
+}
Index: modules/provider-coaster-c-client/src/CoasterError.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CoasterError.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/CoasterError.cpp	(revision 3460)
@@ -0,0 +1,31 @@
+/*
+ * CoasterError.cpp
+ *
+ *  Created on: Aug 26, 2012
+ *      Author: mike
+ */
+
+#include "CoasterError.h"
+#include <stdlib.h>
+
+CoasterError::CoasterError(string msg) {
+	message = msg.c_str();
+}
+
+CoasterError::CoasterError(const char* format, ...) {
+	va_list args;
+	char* buf = (char *) malloc(MAX_MSG_LEN + 1);
+
+	va_start(args, format);
+	vsnprintf(buf, MAX_MSG_LEN, format, args);
+	va_end(args);
+	message = buf;
+}
+
+CoasterError::CoasterError(const stringstream* ss) {
+	message = ss->str().c_str();
+}
+
+const char* CoasterError::what() const throw() {
+	return message;
+}
Index: modules/provider-coaster-c-client/src/JobStatusHandler.cpp
===================================================================
--- modules/provider-coaster-c-client/src/JobStatusHandler.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/JobStatusHandler.cpp	(revision 3460)
@@ -0,0 +1,33 @@
+/*
+ * JobStatusHandler.cpp
+ *
+ *  Created on: Aug 31, 2012
+ *      Author: mike
+ */
+
+#include "JobStatusHandler.h"
+
+#include <sstream>
+
+JobStatusHandler::JobStatusHandler() {
+}
+
+JobStatusHandler::~JobStatusHandler() {
+}
+
+void JobStatusHandler::requestReceived() {
+	string jobId, msg;
+	getInDataAsString(0, jobId);
+	JobStatusCode statusCode = (JobStatusCode) getInDataAsInt(1);
+	int exitCode = getInDataAsInt(2);
+	getInDataAsString(3, msg);
+	long timestamp = getInDataAsLong(4);
+	if (statusCode == FAILED && msg.length() == 0) {
+		stringstream ss;
+		ss << "Job failed with an exit code of " << exitCode;
+		msg.assign(ss.str());
+	}
+	JobStatus* s = new JobStatus(statusCode, timestamp, &msg, NULL);
+
+	getChannel()->getClient()->updateJobStatus(jobId, s);
+}
Index: modules/provider-coaster-c-client/src/Handler.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Handler.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/Handler.cpp	(revision 3460)
@@ -0,0 +1,60 @@
+#include "Handler.h"
+
+#include "Logger.h"
+
+void Handler::receiveCompleted(int flags) {
+	if (flags & FLAG_ERROR != 0) {
+		errorReceived();
+	}
+	else {
+		requestReceived();
+	}
+}
+
+void Handler::errorReceived() {
+	vector<Buffer*>* errorData = getErrorData();
+	if (errorData == NULL) {
+		LogWarn << "Unspecified error receiving request." << endl;
+	}
+	else if (errorData->size() == 1) {
+		string* msg = errorData->at(0)->str();
+		LogWarn << "Error receiving request: " << msg << endl;
+		delete msg;
+	}
+	else {
+		string* msg = errorData->at(0)->str();
+		string* detail = errorData->at(1)->str();
+		LogWarn << "Error receiving request: " << msg << "\n" << detail << endl;
+		delete msg;
+		delete detail;
+	}
+}
+
+void Handler::requestReceived() {
+	sendReply("OK");
+}
+
+void Handler::sendReply(string& msg) {
+	addOutData(Buffer::wrap(msg));
+	send(getChannel());
+}
+
+void Handler::sendReply(const char* msg) {
+	addOutData(Buffer::wrap(msg));
+	send(getChannel());
+}
+
+void Handler::send(CoasterChannel* channel) {
+	vector<Buffer*>* od = getOutData();
+	vector<Buffer*>::iterator i;
+
+	for (i = od->begin(); i != od->end(); i++) {
+		channel->send(tag, *i, FLAG_REPLY + (i == --od->end() ? FLAG_FINAL : 0), this);
+	}
+	channel->unregisterHandler(this);
+}
+
+
+void Handler::dataSent(Buffer* buf) {
+	delete buf;
+}
Index: modules/provider-coaster-c-client/src/Command.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Command.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/Command.cpp	(revision 3460)
@@ -0,0 +1,76 @@
+#include "Command.h"
+
+#include "Logger.h"
+
+Command::Command(const string* pname) {
+	name = pname;
+}
+
+const string* Command::getName() {
+	return name;
+}
+
+void Command::send(CoasterChannel* channel) {
+	send(channel, NULL);
+}
+
+ostream& operator<< (ostream& os, Command* cmd) {
+	os << "Command[" << cmd->getName() << ", tag: " << cmd->getTag() << "]";
+	return os;
+}
+
+
+void Command::send(CoasterChannel* channel, CommandCallback* pcb) {
+	cb = pcb;
+	channel->registerCommand(this);
+
+	vector<Buffer*>* od = getOutData();
+	vector<Buffer*>::iterator i;
+
+	channel->send(tag, Buffer::wrap(name), od->empty() ? FLAG_FINAL : 0, this);
+
+	for (i = od->begin(); i != od->end(); i++) {
+		channel->send(tag, *i, i == --od->end() ? FLAG_FINAL : 0, this);
+	}
+}
+
+void Command::receiveCompleted(int flags) {
+	if (flags & FLAG_ERROR != 0) {
+		errorReceived();
+	}
+	else {
+		replyReceived();
+	}
+}
+
+
+void Command::errorReceived() {
+	vector<Buffer*>* errorData = getErrorData();
+	if (cb != NULL) {
+		if (errorData == NULL) {
+			cb->errorReceived(this, NULL, NULL);
+		}
+		else if (errorData->size() == 1) {
+			string* msg = errorData->at(0)->str();
+			cb->errorReceived(this, msg, NULL);
+			delete msg;
+		}
+		else {
+			string* msg = errorData->at(0)->str();
+			string* detail = errorData->at(1)->str();
+			cb->errorReceived(this, msg, detail);
+			delete msg;
+			delete detail;
+		}
+	}
+}
+
+void Command::replyReceived() {
+	if (cb != NULL) {
+		cb->replyReceived(this);
+	}
+}
+
+void Command::dataSent(Buffer* buf) {
+	delete buf;
+}
Index: modules/provider-coaster-c-client/src/JobStatus.h
===================================================================
--- modules/provider-coaster-c-client/src/JobStatus.h	(revision 0)
+++ modules/provider-coaster-c-client/src/JobStatus.h	(revision 3460)
@@ -0,0 +1,59 @@
+/*
+ * job-status.h
+ *
+ *  Created on: Jun 9, 2012
+ *      Author: mike
+ */
+
+#ifndef JOB_STATUS_H_
+#define JOB_STATUS_H_
+
+#include <time.h>
+#include <string>
+#include <iostream>
+
+using namespace std;
+
+enum JobStatusCode {
+	UNSUBMITTED = 0,
+	SUBMITTING = 8,
+	SUBMITTED = 1,
+	ACTIVE = 2,
+	SUSPENDED = 3,
+	RESUMED = 4,
+	FAILED = 5,
+	CANCELED = 6,
+	COMPLETED = 7,
+	STAGE_IN = 16,
+	STAGE_OUT = 17,
+	UNKNOWN = 9999
+};
+
+
+class JobStatus {
+	JobStatusCode statusCode;
+	time_t stime;
+	string* message;
+	string* exception;
+	JobStatus* prev;
+
+	public:
+		JobStatus(JobStatusCode statusCode, time_t time, const string* message, const string* exception);
+		JobStatus(JobStatusCode statusCode, const string* message, const string* exception);
+		JobStatus(JobStatusCode statusCode);
+		JobStatus();
+		virtual ~JobStatus();
+		JobStatusCode getStatusCode();
+		time_t getTime();
+		string* getMessage();
+		string* getException();
+		const JobStatus* getPreviousStatus();
+		void setPreviousStatus(JobStatus* prev);
+		static const char* statusCodeToStr(JobStatusCode code);
+		bool isTerminal();
+
+		friend ostream& operator<< (ostream& os, JobStatus& s);
+		friend ostream& operator<< (ostream& os, JobStatus* s);
+};
+
+#endif /* JOB_STATUS_H_ */
Index: modules/provider-coaster-c-client/src/Logger.h
===================================================================
--- modules/provider-coaster-c-client/src/Logger.h	(revision 0)
+++ modules/provider-coaster-c-client/src/Logger.h	(revision 3460)
@@ -0,0 +1,65 @@
+/*
+ * Logger.h
+ *
+ *  Created on: Aug 13, 2012
+ *      Author: mike
+ */
+
+#ifndef LOGGER_H_
+#define LOGGER_H_
+
+#define TS_LEN 28
+
+#include <iostream>
+#include <fstream>
+#include <string>
+
+using namespace std;
+
+class Logger: public ostream {
+	public:
+		enum Level { NONE = -1, DEBUG = 0, INFO = 1, WARN = 2, ERROR = 3, FATAL = 4 };
+		static Logger* instance;
+	private:
+		ostream* out;
+		Level level;
+		const char* file;
+		const char* strLevel;
+		char ts[TS_LEN + 1];
+		bool flushed;
+
+	protected:
+		Logger(ostream& out);
+		void setLevel(Level level);
+		const char* levelToStr(Level level);
+		void header();
+		char* timeStamp();
+	public:
+		virtual ~Logger();
+		Logger& operator<< (Level level);
+		Logger& operator<< (string str);
+		Logger& operator<< (const string* str);
+		Logger& operator<< (const char* str);
+		Logger& operator<< (int i);
+		Logger& operator<< (long l);
+		Logger& operator<< (ostream& ( *pf )(ostream&));
+		Logger& setFile(const char* file);
+		Logger& flush();
+		void log(Level level, const char* fileName, const char* msg);
+		void log(Level level, const char* fileName, string msg);
+
+		static Logger& singleton();
+};
+
+class StdoutLogger: public Logger {
+	public:
+		StdoutLogger();
+		virtual ~StdoutLogger();
+};
+
+#define LogError Logger::singleton().setFile(__FILE__) << Logger::ERROR
+#define LogWarn Logger::singleton().setFile(__FILE__) << Logger::WARN
+#define LogInfo Logger::singleton().setFile(__FILE__) << Logger::INFO
+#define LogDebug Logger::singleton().setFile(__FILE__) << Logger::DEBUG
+
+#endif /* LOGGER_H_ */
Index: modules/provider-coaster-c-client/src/Makefile.am
===================================================================
--- modules/provider-coaster-c-client/src/Makefile.am	(revision 0)
+++ modules/provider-coaster-c-client/src/Makefile.am	(revision 3460)
@@ -0,0 +1,28 @@
+
+bin_PROGRAMS = CoasterClientTest
+CoasterClientTest_SOURCES = CoasterClientTest.cpp
+CoasterClientTest_LDADD = libcoasterclient.la
+
+lib_LTLIBRARIES = libcoasterclient.la
+
+libcoasterclient_la_SOURCES = Lock.h Lock.cpp \
+	ConditionVariable.h ConditionVariable.cpp \
+	CommandCallback.h \
+	Buffer.h Buffer.cpp \
+	SerUtil.h \
+	Logger.h Logger.cpp \
+	HandlerFactory.h HandlerFactory.cpp \
+	ChannelCallback.h ChannelCallback.cpp \
+	CoasterCannel.h CoasterChannel.cpp \
+	CoasterClient.h CoasterClient.cpp \
+	CoasterLoop.h CoasterLoop.cpp \
+	RequestReply.h RequestReply.cpp \
+	Command.h Command.cpp \
+	Handler.h Handler.cpp \
+	JobStatus.h JobStatus.cpp \
+	Job.h Job.cpp \
+	JobSubmitCommand.h JobSubmitCommand.cpp \
+	StagingSetEntry.h StagingSetEntry.cpp \
+	CoasterError.h CoasterError.cpp \
+	JobStatusHandler.h JobStatusHandler.cpp \
+	HeartBeatCommand.h HeartBeatCommand.cpp
Index: modules/provider-coaster-c-client/src/ChannelCallback.h
===================================================================
--- modules/provider-coaster-c-client/src/ChannelCallback.h	(revision 0)
+++ modules/provider-coaster-c-client/src/ChannelCallback.h	(revision 3460)
@@ -0,0 +1,20 @@
+/*
+ * ChannelCallback.h
+ *
+ *  Created on: Aug 30, 2012
+ *      Author: mike
+ */
+
+#ifndef CHANNELCALLBACK_H_
+#define CHANNELCALLBACK_H_
+
+#include "Buffer.h"
+
+class ChannelCallback {
+	public:
+		ChannelCallback();
+		virtual ~ChannelCallback();
+		virtual void dataSent(Buffer* buf) = 0;
+};
+
+#endif /* CHANNELCALLBACK_H_ */
Index: modules/provider-coaster-c-client/src/StagingSetEntry.cpp
===================================================================
--- modules/provider-coaster-c-client/src/StagingSetEntry.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/StagingSetEntry.cpp	(revision 3460)
@@ -0,0 +1,29 @@
+/*
+ * StagingSetEntry.cpp
+ *
+ *  Created on: Aug 11, 2012
+ *      Author: mike
+ */
+
+#include "StagingSetEntry.h"
+
+StagingSetEntry::StagingSetEntry(string psource, string pdestination, StagingMode pmode) {
+	source = psource;
+	destination = pdestination;
+	mode = pmode;
+}
+
+string StagingSetEntry::getSource() {
+	return source;
+}
+
+string StagingSetEntry::getDestination() {
+	return destination;
+}
+
+StagingMode StagingSetEntry::getMode() {
+	return mode;
+}
+
+StagingSetEntry::~StagingSetEntry() {
+}
Index: modules/provider-coaster-c-client/src/JobSubmitCommand.cpp
===================================================================
--- modules/provider-coaster-c-client/src/JobSubmitCommand.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/JobSubmitCommand.cpp	(revision 3460)
@@ -0,0 +1,106 @@
+#include "JobSubmitCommand.h"
+#include <cstring>
+#include <sstream>
+
+using namespace std;
+
+char* copyStr(const char* str);
+void add(stringstream& ss, const char* key, string* value);
+void add(stringstream& ss, const char* key, string value);
+void add(stringstream& ss, const char* key, const char* value);
+
+string JobSubmitCommand::NAME("SUBMITJOB");
+
+JobSubmitCommand::JobSubmitCommand(Job* pjob): Command(&NAME) {
+	job = pjob;
+}
+
+void JobSubmitCommand::send(CoasterChannel* channel, CommandCallback* cb) {
+	serialize();
+	Command::send(channel, cb);
+}
+
+Job* JobSubmitCommand::getJob() {
+	return job;
+}
+
+void JobSubmitCommand::serialize() {
+	addOutData(Buffer::wrap(getName()));
+
+	stringstream ss;
+
+	add(ss, "identity", job->getIdentity());
+	add(ss, "executable", job->getExecutable());
+	add(ss, "directory", job->getDirectory());
+
+	add(ss, "stdin", job->getStdinLocation());
+	add(ss, "stdout", job->getStdoutLocation());
+	add(ss, "stderr", job->getStderrLocation());
+
+
+	vector<string*>* arguments = job->getArguments();
+	if (arguments != NULL) {
+		for (vector<string*>::iterator i = arguments->begin(); i != arguments->end(); ++i) {
+			add(ss, "arg", *i);
+		}
+	}
+
+	map<string, string>* env = job->getEnv();
+	if (env != NULL) {
+		for (map<string, string>::iterator i = env->begin(); i != env->end(); ++i) {
+			stringstream tmp;
+			tmp << i->first;
+			tmp << "=";
+			tmp << i->second;
+			add(ss, "env", tmp.str().c_str());
+		}
+	}
+
+	map<string, string>* attributes = job->getAttributes();
+	if (attributes != NULL) {
+		for (map<string, string>::iterator i = attributes->begin(); i != attributes->end(); ++i) {
+			stringstream tmp;
+			tmp << i->first;
+			tmp << "=";
+			tmp << i->second;
+			add(ss, "attr", tmp.str().c_str());
+		}
+	}
+
+	if (job->getJobManager() == NULL) {
+		add(ss, "jm", "fork");
+	}
+	else {
+		add(ss, "jm", job->getJobManager());
+	}
+
+	addOutData(Buffer::wrap(ss.str()));
+}
+
+void add(stringstream& ss, const char* key, string* value) {
+	if (value != NULL) {
+		add(ss, key, value->c_str());
+	}
+}
+
+void add(stringstream& ss, const char* key, string value) {
+	add(ss, key, value.c_str());
+}
+
+void add(stringstream& ss, const char* key, const char* value) {
+	if (value != NULL) {
+		ss << key << "=";
+		while (*value) {
+			char c = *value;
+			switch (c) {
+				case '\n':
+					c = 'n';
+				case '\\':
+					ss << '\\';
+				default:
+					ss << c;
+			}
+			value++;
+		}
+	}
+}
Index: modules/provider-coaster-c-client/src/Lock.h
===================================================================
--- modules/provider-coaster-c-client/src/Lock.h	(revision 0)
+++ modules/provider-coaster-c-client/src/Lock.h	(revision 3460)
@@ -0,0 +1,34 @@
+/*
+ * Lock.h
+ *
+ *  Created on: Aug 28, 2012
+ *      Author: mike
+ */
+
+#ifndef LOCK_H_
+#define LOCK_H_
+
+#include <pthread.h>
+
+class Lock {
+	private:
+		pthread_mutex_t l;
+	public:
+		Lock();
+		virtual ~Lock();
+
+		void lock();
+		void unlock();
+		pthread_mutex_t* getMutex();
+
+
+		class Scoped {
+			private:
+				Lock* myLock;
+			public:
+				Scoped(Lock& plock);
+				virtual ~Scoped();
+		};
+};
+
+#endif /* LOCK_H_ */
Index: modules/provider-coaster-c-client/.cproject
===================================================================
--- modules/provider-coaster-c-client/.cproject	(revision 0)
+++ modules/provider-coaster-c-client/.cproject	(revision 3460)
@@ -0,0 +1,688 @@
+<?xml version="1.0" encoding="UTF-8" standalone="no"?>
+<?fileVersion 4.0.0?>
+
+<cproject storage_type_id="org.eclipse.cdt.core.XmlProjectDescriptionStorage">
+	<storageModule moduleId="org.eclipse.cdt.core.settings">
+		<cconfiguration id="org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405">
+			<storageModule buildSystemId="org.eclipse.cdt.managedbuilder.core.configurationDataProvider" id="org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405" moduleId="org.eclipse.cdt.core.settings" name="Build (GNU)">
+				<externalSettings/>
+				<extensions>
+					<extension id="org.eclipse.cdt.core.ELF" point="org.eclipse.cdt.core.BinaryParser"/>
+					<extension id="org.eclipse.cdt.core.GNU_ELF" point="org.eclipse.cdt.core.BinaryParser"/>
+					<extension id="org.eclipse.cdt.core.MakeErrorParser" point="org.eclipse.cdt.core.ErrorParser"/>
+					<extension id="org.eclipse.cdt.core.GCCErrorParser" point="org.eclipse.cdt.core.ErrorParser"/>
+					<extension id="org.eclipse.cdt.core.GASErrorParser" point="org.eclipse.cdt.core.ErrorParser"/>
+					<extension id="org.eclipse.cdt.core.GLDErrorParser" point="org.eclipse.cdt.core.ErrorParser"/>
+				</extensions>
+			</storageModule>
+			<storageModule moduleId="scannerConfiguration">
+				<autodiscovery enabled="true" problemReportingEnabled="true" selectedProfileId=""/>
+				<profile id="org.eclipse.cdt.make.core.GCCStandardMakePerProjectProfile">
+					<buildOutputProvider>
+						<openAction enabled="true" filePath=""/>
+						<parser enabled="true"/>
+					</buildOutputProvider>
+					<scannerInfoProvider id="specsFile">
+						<runAction arguments="-E -P -v -dD ${plugin_state_location}/${specs_file}" command="gcc" useDefault="true"/>
+						<parser enabled="true"/>
+					</scannerInfoProvider>
+				</profile>
+				<profile id="org.eclipse.cdt.make.core.GCCStandardMakePerFileProfile">
+					<buildOutputProvider>
+						<openAction enabled="true" filePath=""/>
+						<parser enabled="true"/>
+					</buildOutputProvider>
+					<scannerInfoProvider id="makefileGenerator">
+						<runAction arguments="-E -P -v -dD" command="" useDefault="true"/>
+						<parser enabled="true"/>
+					</scannerInfoProvider>
+				</profile>
+				<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfile">
+					<buildOutputProvider>
+						<openAction enabled="true" filePath=""/>
+						<parser enabled="true"/>
+					</buildOutputProvider>
+					<scannerInfoProvider id="specsFile">
+						<runAction arguments="-E -P -v -dD ${plugin_state_location}/${specs_file}" command="gcc" useDefault="true"/>
+						<parser enabled="true"/>
+					</scannerInfoProvider>
+				</profile>
+				<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfileCPP">
+					<buildOutputProvider>
+						<openAction enabled="true" filePath=""/>
+						<parser enabled="true"/>
+					</buildOutputProvider>
+					<scannerInfoProvider id="specsFile">
+						<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.cpp" command="g++" useDefault="true"/>
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+				</profile>
+				<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfileC">
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+					<scannerInfoProvider id="specsFile">
+						<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.c" command="gcc" useDefault="true"/>
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+				</profile>
+				<profile id="org.eclipse.cdt.managedbuilder.core.GCCWinManagedMakePerProjectProfile">
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+					<scannerInfoProvider id="specsFile">
+						<runAction arguments="-c 'gcc -E -P -v -dD &quot;${plugin_state_location}/${specs_file}&quot;'" command="sh" useDefault="true"/>
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+					<scannerInfoProvider id="specsFile">
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+					<buildOutputProvider>
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+					<scannerInfoProvider id="specsFile">
+						<runAction arguments="-c 'gcc -E -P -v -dD &quot;${plugin_state_location}/specs.c&quot;'" command="sh" useDefault="true"/>
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+					</scannerInfoProvider>
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+				<profile id="org.eclipse.ptp.rdt.core.RemoteGCCStandardMakePerProjectProfile">
+					<buildOutputProvider>
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+					</buildOutputProvider>
+					<scannerInfoProvider id="specsFile">
+						<runAction arguments="-E -P -v -dD ${specs_file_path}" command="gcc" useDefault="true"/>
+						<parser enabled="true"/>
+					</scannerInfoProvider>
+				</profile>
+				<scannerConfigBuildInfo instanceId="cdt.managedbuild.config.gnu.so.debug.2120212018;cdt.managedbuild.config.gnu.so.debug.2120212018.;cdt.managedbuild.tool.gnu.c.compiler.so.debug.705570784;cdt.managedbuild.tool.gnu.c.compiler.input.83140249">
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+						<scannerInfoProvider id="specsFile">
+							<runAction arguments="-E -P -v -dD ${plugin_state_location}/${specs_file}" command="gcc" useDefault="true"/>
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+							<runAction arguments="-E -P -v -dD" command="" useDefault="true"/>
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+						<scannerInfoProvider id="specsFile">
+							<runAction arguments="-E -P -v -dD ${plugin_state_location}/${specs_file}" command="gcc" useDefault="true"/>
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+						</scannerInfoProvider>
+					</profile>
+					<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfileCPP">
+						<buildOutputProvider>
+							<openAction enabled="true" filePath=""/>
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+						</buildOutputProvider>
+						<scannerInfoProvider id="specsFile">
+							<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.cpp" command="g++" useDefault="true"/>
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+					</profile>
+					<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfileC">
+						<buildOutputProvider>
+							<openAction enabled="true" filePath=""/>
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+						<scannerInfoProvider id="specsFile">
+							<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.c" command="gcc" useDefault="true"/>
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+						</scannerInfoProvider>
+					</profile>
+					<profile id="org.eclipse.cdt.managedbuilder.core.GCCWinManagedMakePerProjectProfile">
+						<buildOutputProvider>
+							<openAction enabled="true" filePath=""/>
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+						</buildOutputProvider>
+						<scannerInfoProvider id="specsFile">
+							<runAction arguments="-c 'gcc -E -P -v -dD &quot;${plugin_state_location}/${specs_file}&quot;'" command="sh" useDefault="true"/>
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+						</scannerInfoProvider>
+					</profile>
+					<profile id="org.eclipse.cdt.managedbuilder.core.GCCWinManagedMakePerProjectProfileCPP">
+						<buildOutputProvider>
+							<openAction enabled="true" filePath=""/>
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+						</buildOutputProvider>
+						<scannerInfoProvider id="specsFile">
+							<runAction arguments="-c 'g++ -E -P -v -dD &quot;${plugin_state_location}/specs.cpp&quot;'" command="sh" useDefault="true"/>
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+					<profile id="org.eclipse.cdt.managedbuilder.core.GCCWinManagedMakePerProjectProfileC">
+						<buildOutputProvider>
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+							<runAction arguments="-c 'gcc -E -P -v -dD &quot;${plugin_state_location}/specs.c&quot;'" command="sh" useDefault="true"/>
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+							<runAction arguments="-E -P -v -dD ${specs_file_path}" command="gcc" useDefault="true"/>
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+				</scannerConfigBuildInfo>
+				<scannerConfigBuildInfo instanceId="cdt.managedbuild.config.gnu.so.release.900885378;cdt.managedbuild.config.gnu.so.release.900885378.;cdt.managedbuild.tool.gnu.c.compiler.so.release.897273566;cdt.managedbuild.tool.gnu.c.compiler.input.1489389094">
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+					</target>
+					<target name="clean" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>clean</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="ctags" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>ctags</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="ctags-recursive" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>ctags-recursive</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dist" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dist</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dist-all" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dist-all</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dist-bzip2" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dist-bzip2</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dist-gzip" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dist-gzip</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dist-lzip" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dist-lzip</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dist-lzma" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dist-lzma</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dist-shar" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dist-shar</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dist-tarZ" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dist-tarZ</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dist-xz" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dist-xz</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dist-zip" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dist-zip</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="distcheck" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>distcheck</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="distclean" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>distclean</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="distclean-tags" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>distclean-tags</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="distcleancheck" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>distcleancheck</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="distdir" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>distdir</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="distuninstallcheck" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>distuninstallcheck</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="dvi" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>dvi</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="html" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>html</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="info" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>info</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="install" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>install</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="install-data" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>install-data</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="install-dvi" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>install-dvi</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="install-exec" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>install-exec</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="install-html" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>install-html</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="install-info" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>install-info</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="install-man" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>install-man</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="install-pdf" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>install-pdf</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="install-ps" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>install-ps</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="install-strip" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>install-strip</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="installcheck" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>installcheck</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="installdirs" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>installdirs</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="maintainer-clean" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>maintainer-clean</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="Makefile" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>Makefile</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="mostlyclean" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>mostlyclean</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="pdf" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>pdf</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="ps" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>ps</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="tags" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>tags</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="tags-recursive" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>tags-recursive</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+					<target name="uninstall" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>uninstall</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
+				</buildTargets>
+			</storageModule>
+		</cconfiguration>
+	</storageModule>
+	<storageModule moduleId="cdtBuildSystem" version="4.0.0">
+		<project id="provider-coaster-c-client.org.eclipse.linuxtools.cdt.autotools.core.projectType.1749205663" name="GNU Autotools" projectType="org.eclipse.linuxtools.cdt.autotools.core.projectType"/>
+	</storageModule>
+</cproject>
Index: modules/provider-coaster-c-client/ChangeLog
===================================================================
Index: modules/provider-coaster-c-client/README
===================================================================
--- modules/provider-coaster-c-client/README	(revision 0)
+++ modules/provider-coaster-c-client/README	(revision 3460)
@@ -0,0 +1 @@
+It only compiles, so don't assume that it works!
\ No newline at end of file
Index: modules/provider-coaster-c-client/configure.ac
===================================================================
--- modules/provider-coaster-c-client/configure.ac	(revision 0)
+++ modules/provider-coaster-c-client/configure.ac	(revision 3460)
@@ -0,0 +1,39 @@
+AC_PREREQ([2.68])
+AC_INIT(coaster-c-client, 1.0)
+AC_CONFIG_AUX_DIR(config)
+AC_CONFIG_SRCDIR(src/CoasterClient.cpp)
+#AC_CONFIG_HEADERS([config.h])
+AC_CONFIG_MACRO_DIR([m4])
+
+AM_INIT_AUTOMAKE
+
+LT_INIT
+AC_LIBTOOL_CXX
+
+
+# Checks for programs.
+AC_PROG_CXX
+AC_PROG_AWK
+AC_PROG_CC
+AC_PROG_CPP
+AC_PROG_INSTALL
+AC_PROG_LN_S
+AC_PROG_MAKE_SET
+AC_PROG_RANLIB
+
+# Checks for header files.
+AC_CHECK_HEADERS([arpa/inet.h fcntl.h netdb.h netinet/in.h stdlib.h string.h sys/socket.h sys/time.h unistd.h])
+
+# Libs
+AC_CHECK_LIB(pthread, pthread_create)
+
+# Checks for typedefs, structures, and compiler characteristics.
+AC_HEADER_STDBOOL
+AC_TYPE_SIZE_T
+
+# Checks for library functions.
+AC_FUNC_MALLOC
+AC_CHECK_FUNCS([gettimeofday memset select socket strerror strrchr])
+
+
+AC_OUTPUT(Makefile src/Makefile)
Index: modules/provider-coaster-c-client/INSTALL
===================================================================
--- modules/provider-coaster-c-client/INSTALL	(revision 0)
+++ modules/provider-coaster-c-client/INSTALL	(revision 3460)
@@ -0,0 +1,370 @@
+Installation Instructions
+*************************
+
+Copyright (C) 1994-1996, 1999-2002, 2004-2011 Free Software Foundation,
+Inc.
+
+   Copying and distribution of this file, with or without modification,
+are permitted in any medium without royalty provided the copyright
+notice and this notice are preserved.  This file is offered as-is,
+without warranty of any kind.
+
+Basic Installation
+==================
+
+   Briefly, the shell commands `./configure; make; make install' should
+configure, build, and install this package.  The following
+more-detailed instructions are generic; see the `README' file for
+instructions specific to this package.  Some packages provide this
+`INSTALL' file but do not implement all of the features documented
+below.  The lack of an optional feature in a given package is not
+necessarily a bug.  More recommendations for GNU packages can be found
+in *note Makefile Conventions: (standards)Makefile Conventions.
+
+   The `configure' shell script attempts to guess correct values for
+various system-dependent variables used during compilation.  It uses
+those values to create a `Makefile' in each directory of the package.
+It may also create one or more `.h' files containing system-dependent
+definitions.  Finally, it creates a shell script `config.status' that
+you can run in the future to recreate the current configuration, and a
+file `config.log' containing compiler output (useful mainly for
+debugging `configure').
+
+   It can also use an optional file (typically called `config.cache'
+and enabled with `--cache-file=config.cache' or simply `-C') that saves
+the results of its tests to speed up reconfiguring.  Caching is
+disabled by default to prevent problems with accidental use of stale
+cache files.
+
+   If you need to do unusual things to compile the package, please try
+to figure out how `configure' could check whether to do them, and mail
+diffs or instructions to the address given in the `README' so they can
+be considered for the next release.  If you are using the cache, and at
+some point `config.cache' contains results you don't want to keep, you
+may remove or edit it.
+
+   The file `configure.ac' (or `configure.in') is used to create
+`configure' by a program called `autoconf'.  You need `configure.ac' if
+you want to change it or regenerate `configure' using a newer version
+of `autoconf'.
+
+   The simplest way to compile this package is:
+
+  1. `cd' to the directory containing the package's source code and type
+     `./configure' to configure the package for your system.
+
+     Running `configure' might take a while.  While running, it prints
+     some messages telling which features it is checking for.
+
+  2. Type `make' to compile the package.
+
+  3. Optionally, type `make check' to run any self-tests that come with
+     the package, generally using the just-built uninstalled binaries.
+
+  4. Type `make install' to install the programs and any data files and
+     documentation.  When installing into a prefix owned by root, it is
+     recommended that the package be configured and built as a regular
+     user, and only the `make install' phase executed with root
+     privileges.
+
+  5. Optionally, type `make installcheck' to repeat any self-tests, but
+     this time using the binaries in their final installed location.
+     This target does not install anything.  Running this target as a
+     regular user, particularly if the prior `make install' required
+     root privileges, verifies that the installation completed
+     correctly.
+
+  6. You can remove the program binaries and object files from the
+     source code directory by typing `make clean'.  To also remove the
+     files that `configure' created (so you can compile the package for
+     a different kind of computer), type `make distclean'.  There is
+     also a `make maintainer-clean' target, but that is intended mainly
+     for the package's developers.  If you use it, you may have to get
+     all sorts of other programs in order to regenerate files that came
+     with the distribution.
+
+  7. Often, you can also type `make uninstall' to remove the installed
+     files again.  In practice, not all packages have tested that
+     uninstallation works correctly, even though it is required by the
+     GNU Coding Standards.
+
+  8. Some packages, particularly those that use Automake, provide `make
+     distcheck', which can by used by developers to test that all other
+     targets like `make install' and `make uninstall' work correctly.
+     This target is generally not run by end users.
+
+Compilers and Options
+=====================
+
+   Some systems require unusual options for compilation or linking that
+the `configure' script does not know about.  Run `./configure --help'
+for details on some of the pertinent environment variables.
+
+   You can give `configure' initial values for configuration parameters
+by setting variables in the command line or in the environment.  Here
+is an example:
+
+     ./configure CC=c99 CFLAGS=-g LIBS=-lposix
+
+   *Note Defining Variables::, for more details.
+
+Compiling For Multiple Architectures
+====================================
+
+   You can compile the package for more than one kind of computer at the
+same time, by placing the object files for each architecture in their
+own directory.  To do this, you can use GNU `make'.  `cd' to the
+directory where you want the object files and executables to go and run
+the `configure' script.  `configure' automatically checks for the
+source code in the directory that `configure' is in and in `..'.  This
+is known as a "VPATH" build.
+
+   With a non-GNU `make', it is safer to compile the package for one
+architecture at a time in the source code directory.  After you have
+installed the package for one architecture, use `make distclean' before
+reconfiguring for another architecture.
+
+   On MacOS X 10.5 and later systems, you can create libraries and
+executables that work on multiple system types--known as "fat" or
+"universal" binaries--by specifying multiple `-arch' options to the
+compiler but only a single `-arch' option to the preprocessor.  Like
+this:
+
+     ./configure CC="gcc -arch i386 -arch x86_64 -arch ppc -arch ppc64" \
+                 CXX="g++ -arch i386 -arch x86_64 -arch ppc -arch ppc64" \
+                 CPP="gcc -E" CXXCPP="g++ -E"
+
+   This is not guaranteed to produce working output in all cases, you
+may have to build one architecture at a time and combine the results
+using the `lipo' tool if you have problems.
+
+Installation Names
+==================
+
+   By default, `make install' installs the package's commands under
+`/usr/local/bin', include files under `/usr/local/include', etc.  You
+can specify an installation prefix other than `/usr/local' by giving
+`configure' the option `--prefix=PREFIX', where PREFIX must be an
+absolute file name.
+
+   You can specify separate installation prefixes for
+architecture-specific files and architecture-independent files.  If you
+pass the option `--exec-prefix=PREFIX' to `configure', the package uses
+PREFIX as the prefix for installing programs and libraries.
+Documentation and other data files still use the regular prefix.
+
+   In addition, if you use an unusual directory layout you can give
+options like `--bindir=DIR' to specify different values for particular
+kinds of files.  Run `configure --help' for a list of the directories
+you can set and what kinds of files go in them.  In general, the
+default for these options is expressed in terms of `${prefix}', so that
+specifying just `--prefix' will affect all of the other directory
+specifications that were not explicitly provided.
+
+   The most portable way to affect installation locations is to pass the
+correct locations to `configure'; however, many packages provide one or
+both of the following shortcuts of passing variable assignments to the
+`make install' command line to change installation locations without
+having to reconfigure or recompile.
+
+   The first method involves providing an override variable for each
+affected directory.  For example, `make install
+prefix=/alternate/directory' will choose an alternate location for all
+directory configuration variables that were expressed in terms of
+`${prefix}'.  Any directories that were specified during `configure',
+but not in terms of `${prefix}', must each be overridden at install
+time for the entire installation to be relocated.  The approach of
+makefile variable overrides for each directory variable is required by
+the GNU Coding Standards, and ideally causes no recompilation.
+However, some platforms have known limitations with the semantics of
+shared libraries that end up requiring recompilation when using this
+method, particularly noticeable in packages that use GNU Libtool.
+
+   The second method involves providing the `DESTDIR' variable.  For
+example, `make install DESTDIR=/alternate/directory' will prepend
+`/alternate/directory' before all installation names.  The approach of
+`DESTDIR' overrides is not required by the GNU Coding Standards, and
+does not work on platforms that have drive letters.  On the other hand,
+it does better at avoiding recompilation issues, and works well even
+when some directory options were not specified in terms of `${prefix}'
+at `configure' time.
+
+Optional Features
+=================
+
+   If the package supports it, you can cause programs to be installed
+with an extra prefix or suffix on their names by giving `configure' the
+option `--program-prefix=PREFIX' or `--program-suffix=SUFFIX'.
+
+   Some packages pay attention to `--enable-FEATURE' options to
+`configure', where FEATURE indicates an optional part of the package.
+They may also pay attention to `--with-PACKAGE' options, where PACKAGE
+is something like `gnu-as' or `x' (for the X Window System).  The
+`README' should mention any `--enable-' and `--with-' options that the
+package recognizes.
+
+   For packages that use the X Window System, `configure' can usually
+find the X include and library files automatically, but if it doesn't,
+you can use the `configure' options `--x-includes=DIR' and
+`--x-libraries=DIR' to specify their locations.
+
+   Some packages offer the ability to configure how verbose the
+execution of `make' will be.  For these packages, running `./configure
+--enable-silent-rules' sets the default to minimal output, which can be
+overridden with `make V=1'; while running `./configure
+--disable-silent-rules' sets the default to verbose, which can be
+overridden with `make V=0'.
+
+Particular systems
+==================
+
+   On HP-UX, the default C compiler is not ANSI C compatible.  If GNU
+CC is not installed, it is recommended to use the following options in
+order to use an ANSI C compiler:
+
+     ./configure CC="cc -Ae -D_XOPEN_SOURCE=500"
+
+and if that doesn't work, install pre-built binaries of GCC for HP-UX.
+
+   HP-UX `make' updates targets which have the same time stamps as
+their prerequisites, which makes it generally unusable when shipped
+generated files such as `configure' are involved.  Use GNU `make'
+instead.
+
+   On OSF/1 a.k.a. Tru64, some versions of the default C compiler cannot
+parse its `<wchar.h>' header file.  The option `-nodtk' can be used as
+a workaround.  If GNU CC is not installed, it is therefore recommended
+to try
+
+     ./configure CC="cc"
+
+and if that doesn't work, try
+
+     ./configure CC="cc -nodtk"
+
+   On Solaris, don't put `/usr/ucb' early in your `PATH'.  This
+directory contains several dysfunctional programs; working variants of
+these programs are available in `/usr/bin'.  So, if you need `/usr/ucb'
+in your `PATH', put it _after_ `/usr/bin'.
+
+   On Haiku, software installed for all users goes in `/boot/common',
+not `/usr/local'.  It is recommended to use the following options:
+
+     ./configure --prefix=/boot/common
+
+Specifying the System Type
+==========================
+
+   There may be some features `configure' cannot figure out
+automatically, but needs to determine by the type of machine the package
+will run on.  Usually, assuming the package is built to be run on the
+_same_ architectures, `configure' can figure that out, but if it prints
+a message saying it cannot guess the machine type, give it the
+`--build=TYPE' option.  TYPE can either be a short name for the system
+type, such as `sun4', or a canonical name which has the form:
+
+     CPU-COMPANY-SYSTEM
+
+where SYSTEM can have one of these forms:
+
+     OS
+     KERNEL-OS
+
+   See the file `config.sub' for the possible values of each field.  If
+`config.sub' isn't included in this package, then this package doesn't
+need to know the machine type.
+
+   If you are _building_ compiler tools for cross-compiling, you should
+use the option `--target=TYPE' to select the type of system they will
+produce code for.
+
+   If you want to _use_ a cross compiler, that generates code for a
+platform different from the build platform, you should specify the
+"host" platform (i.e., that on which the generated programs will
+eventually be run) with `--host=TYPE'.
+
+Sharing Defaults
+================
+
+   If you want to set default values for `configure' scripts to share,
+you can create a site shell script called `config.site' that gives
+default values for variables like `CC', `cache_file', and `prefix'.
+`configure' looks for `PREFIX/share/config.site' if it exists, then
+`PREFIX/etc/config.site' if it exists.  Or, you can set the
+`CONFIG_SITE' environment variable to the location of the site script.
+A warning: not all `configure' scripts look for a site script.
+
+Defining Variables
+==================
+
+   Variables not defined in a site shell script can be set in the
+environment passed to `configure'.  However, some packages may run
+configure again during the build, and the customized values of these
+variables may be lost.  In order to avoid this problem, you should set
+them in the `configure' command line, using `VAR=value'.  For example:
+
+     ./configure CC=/usr/local2/bin/gcc
+
+causes the specified `gcc' to be used as the C compiler (unless it is
+overridden in the site shell script).
+
+Unfortunately, this technique does not work for `CONFIG_SHELL' due to
+an Autoconf bug.  Until the bug is fixed you can use this workaround:
+
+     CONFIG_SHELL=/bin/bash /bin/bash ./configure CONFIG_SHELL=/bin/bash
+
+`configure' Invocation
+======================
+
+   `configure' recognizes the following options to control how it
+operates.
+
+`--help'
+`-h'
+     Print a summary of all of the options to `configure', and exit.
+
+`--help=short'
+`--help=recursive'
+     Print a summary of the options unique to this package's
+     `configure', and exit.  The `short' variant lists options used
+     only in the top level, while the `recursive' variant lists options
+     also present in any nested packages.
+
+`--version'
+`-V'
+     Print the version of Autoconf used to generate the `configure'
+     script, and exit.
+
+`--cache-file=FILE'
+     Enable the cache: use and save the results of the tests in FILE,
+     traditionally `config.cache'.  FILE defaults to `/dev/null' to
+     disable caching.
+
+`--config-cache'
+`-C'
+     Alias for `--cache-file=config.cache'.
+
+`--quiet'
+`--silent'
+`-q'
+     Do not print messages saying which checks are being made.  To
+     suppress all normal output, redirect it to `/dev/null' (any error
+     messages will still be shown).
+
+`--srcdir=DIR'
+     Look for the package's source code in directory DIR.  Usually
+     `configure' can determine that directory automatically.
+
+`--prefix=DIR'
+     Use DIR as the installation prefix.  *note Installation Names::
+     for more details, including other options available for fine-tuning
+     the installation locations.
+
+`--no-create'
+`-n'
+     Run the configure checks, but stop before creating any output
+     files.
+
+`configure' also accepts some other, not widely useful, options.  Run
+`configure --help' for more details.
+
Index: modules/provider-coaster-c-client/.autotools
===================================================================
--- modules/provider-coaster-c-client/.autotools	(revision 0)
+++ modules/provider-coaster-c-client/.autotools	(revision 3460)
@@ -0,0 +1,37 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<configurations>
+<configuration id="org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405">
+<option id="configure" value="configure"/>
+<option id="configdir" value=""/>
+<option id="cache-file" value=""/>
+<option id="help" value="false"/>
+<option id="no-create" value="false"/>
+<option id="quiet" value="false"/>
+<option id="version" value="false"/>
+<option id="host" value=""/>
+<option id="build" value=""/>
+<option id="target" value=""/>
+<option id="prefix" value=""/>
+<option id="exec-prefix" value=""/>
+<option id="libdir" value=""/>
+<option id="bindir" value=""/>
+<option id="sbindir" value=""/>
+<option id="includedir" value=""/>
+<option id="datadir" value=""/>
+<option id="sysconfdir" value=""/>
+<option id="infodir" value=""/>
+<option id="mandir" value=""/>
+<option id="srcdir" value=""/>
+<option id="localstatedir" value=""/>
+<option id="sharedstatedir" value=""/>
+<option id="libexecdir" value=""/>
+<option id="oldincludedir" value=""/>
+<option id="program-prefix" value=""/>
+<option id="program-suffix" value=""/>
+<option id="program-transform-name" value=""/>
+<option id="enable-maintainer-mode" value="false"/>
+<option id="user" value=""/>
+<option id="autogen" value="autogen.sh"/>
+<option id="autogenOpts" value=""/>
+</configuration>
+</configurations>
Index: modules/provider-coaster-c-client/COPYING
===================================================================
--- modules/provider-coaster-c-client/COPYING	(revision 0)
+++ modules/provider-coaster-c-client/COPYING	(revision 3460)
@@ -0,0 +1 @@
+<Place your desired license here.>
\ No newline at end of file
Index: modules/provider-coaster-c-client/Makefile.am
===================================================================
--- modules/provider-coaster-c-client/Makefile.am	(revision 0)
+++ modules/provider-coaster-c-client/Makefile.am	(revision 3460)
@@ -0,0 +1,6 @@
+ACLOCAL_AMFLAGS = -I m4
+SUBDIRS = src
+EXTRA_DIST = autogen.sh
+LIBS="-pthread $LIBS"
+CXXFLAGS="$CFLAGS -pthread"
+
Index: modules/provider-coaster-c-client/autogen.sh
===================================================================
--- modules/provider-coaster-c-client/autogen.sh	(revision 0)
+++ modules/provider-coaster-c-client/autogen.sh	(revision 3460)
@@ -0,0 +1,23 @@
+#!/bin/sh
+
+run() {
+	checkerror
+	LAST="$@"
+	echo "$@"
+	"$@"
+}
+
+checkerror() {
+	if [ "$?" != "0" ]; then
+		echo "$LAST failed"
+		exit q
+	fi
+}
+
+#autoreconf --force --install -I config -I . -I m4
+run libtoolize -i -f -c -q
+run aclocal
+run automake --gnu --add-missing 
+run autoconf
+checkerror
+echo "Done"

Property changes on: modules/provider-coaster-c-client/autogen.sh
___________________________________________________________________
Added: svn:executable
   + *

Index: modules/provider-coaster-c-client/NEWS
===================================================================


From swift at ci.uchicago.edu  Tue Sep 11 04:35:18 2012
From: swift at ci.uchicago.edu (swift at ci.uchicago.edu)
Date: Tue, 11 Sep 2012 09:35:18 -0000
Subject: [Swift-commit] cog r3471
Message-ID: <20120911093506.0D5418D0006B@bridled.ci.uchicago.edu>

------------------------------------------------------------------------
r3471 | hategan | 2012-09-11 04:33:52 -0500 (Tue, 11 Sep 2012) | 1 line

updated c coaster client; too many individual things to list
------------------------------------------------------------------------
Index: modules/provider-coaster-c-client/configure.ac
===================================================================
--- modules/provider-coaster-c-client/configure.ac	(revision 3470)
+++ modules/provider-coaster-c-client/configure.ac	(working copy)
@@ -13,13 +13,14 @@
 
 # Checks for programs.
 AC_PROG_CXX
-AC_PROG_AWK
 AC_PROG_CC
 AC_PROG_CPP
 AC_PROG_INSTALL
 AC_PROG_LN_S
 AC_PROG_MAKE_SET
 AC_PROG_RANLIB
+# AC_PROG_CXX sets these to -g -O2 without asking questions, and there are answers
+CXXFLAGS=
 
 # Checks for header files.
 AC_CHECK_HEADERS([arpa/inet.h fcntl.h netdb.h netinet/in.h stdlib.h string.h sys/socket.h sys/time.h unistd.h])
@@ -35,5 +36,27 @@
 AC_FUNC_MALLOC
 AC_CHECK_FUNCS([gettimeofday memset select socket strerror strrchr])
 
+# debug compilation support
 
-AC_OUTPUT(Makefile src/Makefile)
+AC_MSG_CHECKING([whether to build with debug information])
+AC_ARG_ENABLE([debug],
+    [AS_HELP_STRING([--enable-debug],
+        [enable debugging symbols and disable compiler optimizations (def=no)])],
+    [debugit="$enableval"],
+    [debugit=no])
+AC_MSG_RESULT([$debugit])
+
+if test x"$debugit" = x"yes"; then
+    AC_DEFINE([CONF_DEBUG],[],[Debug Mode])
+    AM_CXXFLAGS="-g3 -O0"
+else
+    AC_DEFINE([CONF_NODEBUG],[],[No-debug Mode])
+    AM_CXXFLAGS="-O2"
+fi
+
+AC_SUBST([AM_CXXFLAGS])
+
+AC_CONFIG_FILES([Makefile])
+AC_CONFIG_FILES([src/Makefile])
+
+AC_OUTPUT
Index: modules/provider-coaster-c-client/.autotools
===================================================================
--- modules/provider-coaster-c-client/.autotools	(revision 3470)
+++ modules/provider-coaster-c-client/.autotools	(working copy)
@@ -30,6 +30,11 @@
 <option id="program-suffix" value=""/>
 <option id="program-transform-name" value=""/>
 <option id="enable-maintainer-mode" value="false"/>
+<flag id="CFLAGS">
+<flagvalue id="cflags-debug" value="false"/>
+<flagvalue id="cflags-gprof" value="false"/>
+<flagvalue id="cflags-gcov" value="false"/>
+</flag>
 <option id="user" value=""/>
 <option id="autogen" value="autogen.sh"/>
 <option id="autogenOpts" value=""/>
Index: modules/provider-coaster-c-client/.cproject
===================================================================
--- modules/provider-coaster-c-client/.cproject	(revision 3470)
+++ modules/provider-coaster-c-client/.cproject	(working copy)
@@ -15,296 +15,21 @@
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 			<storageModule moduleId="cdtBuildSystem" version="4.0.0">
 				<configuration artifactName="${ProjName}" buildArtefactType="org.eclipse.linuxtools.cdt.autotools.core.buildArtefactType.autotools" buildProperties="org.eclipse.cdt.build.core.buildArtefactType=org.eclipse.linuxtools.cdt.autotools.core.buildArtefactType.autotools" cleanCommand="rm -rf" description="" errorParsers="org.eclipse.cdt.core.MakeErrorParser;org.eclipse.cdt.core.GCCErrorParser;org.eclipse.cdt.core.GLDErrorParser;org.eclipse.cdt.core.GASErrorParser" id="org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405" name="Build (GNU)" parent="org.eclipse.linuxtools.cdt.autotools.core.configuration.build">
 					<folderInfo id="org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405." name="/" resourcePath="">
-						<toolChain id="org.eclipse.linuxtools.cdt.autotools.core.toolChain.1284732845" name="GNU Autotools Toolchain" superClass="org.eclipse.linuxtools.cdt.autotools.core.toolChain">
+						<toolChain id="org.eclipse.linuxtools.cdt.autotools.core.toolChain.1284732845" name="GNU Autotools Toolchain" resourceTypeBasedDiscovery="true" superClass="org.eclipse.linuxtools.cdt.autotools.core.toolChain">
 							<targetPlatform id="org.eclipse.linuxtools.cdt.autotools.core.toolchain.targetPlatform.1492195252" isAbstract="false" name="GNU Autotools Target Platform" superClass="org.eclipse.linuxtools.cdt.autotools.core.toolchain.targetPlatform"/>
 							<builder id="org.eclipse.linuxtools.cdt.autotools.core.toolchain.builder.293319211" keepEnvironmentInBuildfile="false" managedBuildOn="true" superClass="org.eclipse.linuxtools.cdt.autotools.core.toolchain.builder"/>
 							<tool id="org.eclipse.linuxtools.cdt.autotools.core.gnu.toolchain.tool.configure.382117173" name="configure" superClass="org.eclipse.linuxtools.cdt.autotools.core.gnu.toolchain.tool.configure">
-								<option id="org.eclipse.linuxtools.cdt.autotools.core.option.configure.name.1625301134" superClass="org.eclipse.linuxtools.cdt.autotools.core.option.configure.name" value="org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405" valueType="string"/>
+								<option id="org.eclipse.linuxtools.cdt.autotools.core.option.configure.name.1625301134" name="Name" superClass="org.eclipse.linuxtools.cdt.autotools.core.option.configure.name" value="org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405" valueType="string"/>
 							</tool>
 							<tool id="org.eclipse.linuxtools.cdt.autotools.core.toolchain.tool.autogen.1994545804" name="autogen.sh" superClass="org.eclipse.linuxtools.cdt.autotools.core.toolchain.tool.autogen"/>
 							<tool id="org.eclipse.linuxtools.cdt.autotools.core.toolchain.tool.gcc.1622970238" name="GCC C Compiler" superClass="org.eclipse.linuxtools.cdt.autotools.core.toolchain.tool.gcc">
+								<option id="gnu.c.compiler.option.include.paths.1125824836" name="Include paths (-I)" superClass="gnu.c.compiler.option.include.paths" valueType="includePath">
+									<listOptionValue builtIn="false" value="/usr/include/c++/4.6.3"/>
+									<listOptionValue builtIn="false" value="/usr/lib/gcc/i686-linux-gnu/4.6.3"/>
+								</option>
 								<inputType id="cdt.managedbuild.tool.gnu.c.compiler.input.774141483" superClass="cdt.managedbuild.tool.gnu.c.compiler.input"/>
 							</tool>
 							<tool id="org.eclipse.linuxtools.cdt.autotools.core.toolchain.tool.gpp.950725862" name="GCC C++ Compiler" superClass="org.eclipse.linuxtools.cdt.autotools.core.toolchain.tool.gpp"/>
@@ -350,6 +75,14 @@
 						<useDefaultCommand>true</useDefaultCommand>
 						<runAllBuilders>false</runAllBuilders>
 					</target>
+					<target name="clean-libtool" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>clean-libtool</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
 					<target name="ctags" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
 						<buildCommand>make</buildCommand>
 						<buildArguments/>
@@ -462,6 +195,14 @@
 						<useDefaultCommand>true</useDefaultCommand>
 						<runAllBuilders>false</runAllBuilders>
 					</target>
+					<target name="distclean-libtool" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>distclean-libtool</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
 					<target name="distclean-tags" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
 						<buildCommand>make</buildCommand>
 						<buildArguments/>
@@ -638,6 +379,14 @@
 						<useDefaultCommand>true</useDefaultCommand>
 						<runAllBuilders>false</runAllBuilders>
 					</target>
+					<target name="mostlyclean-libtool" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
+						<buildCommand>make</buildCommand>
+						<buildArguments/>
+						<buildTarget>mostlyclean-libtool</buildTarget>
+						<stopOnError>true</stopOnError>
+						<useDefaultCommand>true</useDefaultCommand>
+						<runAllBuilders>false</runAllBuilders>
+					</target>
 					<target name="pdf" path="" targetID="org.eclipse.cdt.build.MakeTargetBuilder">
 						<buildCommand>make</buildCommand>
 						<buildArguments/>
@@ -685,4 +434,186 @@
 	<storageModule moduleId="cdtBuildSystem" version="4.0.0">
 		<project id="provider-coaster-c-client.org.eclipse.linuxtools.cdt.autotools.core.projectType.1749205663" name="GNU Autotools" projectType="org.eclipse.linuxtools.cdt.autotools.core.projectType"/>
 	</storageModule>
+	<storageModule moduleId="refreshScope" versionNumber="1">
+		<resource resourceType="PROJECT" workspacePath="/provider-coaster-c-client"/>
+	</storageModule>
+	<storageModule moduleId="org.eclipse.cdt.internal.ui.text.commentOwnerProjectMappings"/>
+	<storageModule moduleId="org.eclipse.cdt.core.language.mapping">
+		<project-mappings>
+			<content-type-mapping configuration="org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405" content-type="org.eclipse.cdt.core.cxxHeader" language="org.eclipse.cdt.core.g++"/>
+			<content-type-mapping configuration="org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405" content-type="org.eclipse.cdt.core.cxxSource" language="org.eclipse.cdt.core.g++"/>
+		</project-mappings>
+	</storageModule>
+	<storageModule moduleId="scannerConfiguration">
+		<autodiscovery enabled="true" problemReportingEnabled="true" selectedProfileId=""/>
+		<profile id="org.eclipse.cdt.make.core.GCCStandardMakePerProjectProfile">
+			<buildOutputProvider>
+				<openAction enabled="true" filePath=""/>
+				<parser enabled="true"/>
+			</buildOutputProvider>
+			<scannerInfoProvider id="specsFile">
+				<runAction arguments="-E -P -v -dD ${plugin_state_location}/${specs_file}" command="gcc" useDefault="true"/>
+				<parser enabled="true"/>
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+		</profile>
+		<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfile">
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+		<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfileC">
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+			<scannerInfoProvider id="specsFile">
+				<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.c" command="gcc" useDefault="true"/>
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+		</profile>
+		<scannerConfigBuildInfo instanceId="cdt.managedbuild.config.gnu.so.debug.2120212018;cdt.managedbuild.config.gnu.so.debug.2120212018.;cdt.managedbuild.tool.gnu.c.compiler.so.debug.705570784;cdt.managedbuild.tool.gnu.c.compiler.input.83140249">
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+			<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfileCPP">
+				<buildOutputProvider>
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+				<scannerInfoProvider id="specsFile">
+					<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.cpp" command="g++" useDefault="true"/>
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+				<scannerInfoProvider id="specsFile">
+					<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.c" command="gcc" useDefault="true"/>
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+			</profile>
+		</scannerConfigBuildInfo>
+		<scannerConfigBuildInfo instanceId="org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405;org.eclipse.linuxtools.cdt.autotools.core.configuration.build.1741424405.;org.eclipse.linuxtools.cdt.autotools.core.toolchain.tool.gcc.1622970238;cdt.managedbuild.tool.gnu.c.compiler.input.774141483">
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+			<profile id="org.eclipse.cdt.make.core.GCCStandardMakePerProjectProfile">
+				<buildOutputProvider>
+					<openAction enabled="true" filePath=""/>
+					<parser enabled="true"/>
+				</buildOutputProvider>
+				<scannerInfoProvider id="specsFile">
+					<runAction arguments="-E -P -v -dD ${plugin_state_location}/${specs_file}" command="gcc" useDefault="true"/>
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+			</profile>
+			<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfile">
+				<buildOutputProvider>
+					<openAction enabled="true" filePath=""/>
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+				<scannerInfoProvider id="specsFile">
+					<runAction arguments="-E -P -v -dD ${plugin_state_location}/${specs_file}" command="gcc" useDefault="true"/>
+					<parser enabled="true"/>
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+			</profile>
+			<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfileCPP">
+				<buildOutputProvider>
+					<openAction enabled="true" filePath=""/>
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+				<scannerInfoProvider id="specsFile">
+					<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.cpp" command="g++" useDefault="true"/>
+					<parser enabled="true"/>
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+			</profile>
+			<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfileC">
+				<buildOutputProvider>
+					<openAction enabled="true" filePath=""/>
+					<parser enabled="true"/>
+				</buildOutputProvider>
+				<scannerInfoProvider id="specsFile">
+					<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.c" command="g++" useDefault="true"/>
+					<parser enabled="true"/>
+				</scannerInfoProvider>
+			</profile>
+		</scannerConfigBuildInfo>
+		<scannerConfigBuildInfo instanceId="cdt.managedbuild.config.gnu.so.release.900885378;cdt.managedbuild.config.gnu.so.release.900885378.;cdt.managedbuild.tool.gnu.c.compiler.so.release.897273566;cdt.managedbuild.tool.gnu.c.compiler.input.1489389094">
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+			<profile id="org.eclipse.cdt.make.core.GCCStandardMakePerProjectProfile">
+				<buildOutputProvider>
+					<openAction enabled="true" filePath=""/>
+					<parser enabled="true"/>
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+				<scannerInfoProvider id="specsFile">
+					<runAction arguments="-E -P -v -dD ${plugin_state_location}/${specs_file}" command="gcc" useDefault="true"/>
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+				<buildOutputProvider>
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+				<scannerInfoProvider id="specsFile">
+					<runAction arguments="-E -P -v -dD ${plugin_state_location}/${specs_file}" command="gcc" useDefault="true"/>
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+			<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfileCPP">
+				<buildOutputProvider>
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+				<scannerInfoProvider id="specsFile">
+					<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.cpp" command="g++" useDefault="true"/>
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+			<profile id="org.eclipse.cdt.managedbuilder.core.GCCManagedMakePerProjectProfileC">
+				<buildOutputProvider>
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+				<scannerInfoProvider id="specsFile">
+					<runAction arguments="-E -P -v -dD ${plugin_state_location}/specs.c" command="gcc" useDefault="true"/>
+					<parser enabled="true"/>
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+			</profile>
+		</scannerConfigBuildInfo>
+	</storageModule>
 </cproject>
Index: modules/provider-coaster-c-client/src/ChannelConfigurationCommand.cpp
===================================================================
--- modules/provider-coaster-c-client/src/ChannelConfigurationCommand.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/ChannelConfigurationCommand.cpp	(revision 3471)
@@ -0,0 +1,34 @@
+#include "ChannelConfigurationCommand.h"
+#include <sstream>
+#include "Logger.h"
+
+using namespace std;
+
+string ChannelConfigurationCommand::NAME("CHANNELCONFIG");
+
+static int seq = 1;
+
+ChannelConfigurationCommand::ChannelConfigurationCommand(): Command(&NAME) {
+	stringstream ss;
+	ss << "channel-";
+	ss << seq++;
+	localId = ss.str();
+}
+
+void ChannelConfigurationCommand::send(CoasterChannel* channel, CommandCallback* cb) {
+	serialize();
+	Command::send(channel, cb);
+}
+
+void ChannelConfigurationCommand::serialize() {
+	addOutData(Buffer::wrap("keepalive(-1)"));
+	addOutData(Buffer::wrap("")); // callback URL
+	addOutData(Buffer::copy(localId));
+	addOutData(Buffer::wrap("")); // remoteId
+}
+
+void ChannelConfigurationCommand::replyReceived() {
+	remoteId.append(*getInData()->at(0)->str());
+	LogInfo << "Channel id: " << localId << "-" << remoteId << endl;
+	Command::replyReceived();
+}
Index: modules/provider-coaster-c-client/src/CmdCBCV.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CmdCBCV.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/CmdCBCV.cpp	(revision 3471)
@@ -0,0 +1,30 @@
+/*
+ * CmdCBCV.cpp
+ *
+ *  Created on: Sep 9, 2012
+ *      Author: mike
+ */
+
+#include "CmdCBCV.h"
+
+CmdCBCV::CmdCBCV() {
+	done = false;
+}
+
+CmdCBCV::~CmdCBCV() {
+}
+
+void CmdCBCV::errorReceived(Command* cmd, string* message, RemoteCoasterException* details) {
+	replyReceived(cmd);
+}
+
+void CmdCBCV::replyReceived(Command* cmd) { Lock::Scoped l(lock);
+	done = true;
+	cv.broadcast();
+}
+
+void CmdCBCV::wait() { Lock::Scoped l(lock);
+	while(!done) {
+		cv.wait(lock);
+	}
+}
Index: modules/provider-coaster-c-client/src/Settings.h
===================================================================
--- modules/provider-coaster-c-client/src/Settings.h	(revision 0)
+++ modules/provider-coaster-c-client/src/Settings.h	(revision 3471)
@@ -0,0 +1,72 @@
+/*
+ * ServiceSettings.h
+ *
+ *  Created on: Sep 9, 2012
+ *      Author: mike
+ */
+
+#ifndef SETTINGS_H_
+#define SETTINGS_H_
+
+#include <string>
+#include <map>
+#include <iostream>
+
+using namespace std;
+
+class Settings {
+	private:
+		map<string*, const char*> settings;
+	public:
+		Settings();
+		virtual ~Settings();
+		void set(string& key, string& value);
+		void set(string& key, const char* value);
+		void remove(string& key);
+		map<string*, const char*>* getSettings();
+
+		template<typename cls> friend cls& operator<< (cls& os, Settings& s);
+
+		class Key {
+			public:
+				static string SLOTS;
+				static string JOBS_PER_NODE;
+				static string NODE_GRANULARITY;
+				static string ALLOCATION_STEP_SIZE;
+				static string MAX_NODES;
+				static string LOW_OVERALLOCATION;
+				static string HIGH_OVERALLOCATION;
+				static string OVERALLOCATION_DECAY_FACTOR;
+				static string SPREAD;
+				static string RESERVE;
+				static string MAXTIME;
+				static string REMOTE_MONITOR_ENABLED;
+				static string INTERNAL_HOSTNAME;
+				static string WORKER_MANAGER;
+				static string WORKER_LOGGING_LEVEL;
+				static string WORKER_LOGGING_DIRECTORY;
+				static string LD_LIBRARY_PATH;
+				static string WORKER_COPIES;
+				static string DIRECTORY;
+				static string USE_HASH_BANG;
+				static string PARALLELISM;
+				static string CORES_PER_NODE;
+		};
+};
+
+template<typename cls> cls& operator<< (cls& os, Settings& s) {
+	os << "Settings(";
+	map<string*, const char*>* m = s.getSettings();
+	map<string*, const char*>::iterator i;
+
+	for (i = m->begin(); i != m->end(); i++) {
+		os << i->first << ": " << i->second;
+		if (i != --m->end()) {
+			os << ", ";
+		}
+	}
+	os << ")";
+	return os;
+}
+
+#endif /* SETTINGS_H_ */
Index: modules/provider-coaster-c-client/src/ServiceConfigurationCommand.h
===================================================================
--- modules/provider-coaster-c-client/src/ServiceConfigurationCommand.h	(revision 0)
+++ modules/provider-coaster-c-client/src/ServiceConfigurationCommand.h	(revision 3471)
@@ -0,0 +1,23 @@
+#ifndef SERVICE_CONFIGURATION_COMMAND_H_
+#define SERVICE_CONFIGURATION_COMMAND_H_
+
+#include "Command.h"
+#include "CommandCallback.h"
+#include <string>
+#include "Buffer.h"
+#include "Settings.h"
+
+using namespace std;
+
+class ServiceConfigurationCommand: public Command {
+	private:
+		Settings* settings;
+	public:
+		static string NAME;
+		ServiceConfigurationCommand(Settings& s);
+		virtual void send(CoasterChannel* channel, CommandCallback* cb);
+	private:
+		void serialize();
+};
+
+#endif
Index: modules/provider-coaster-c-client/src/Settings.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Settings.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/Settings.cpp	(revision 3471)
@@ -0,0 +1,53 @@
+/*
+ * ServiceSettings.cpp
+ *
+ *  Created on: Sep 9, 2012
+ *      Author: mike
+ */
+
+#include "Settings.h"
+
+string Settings::Key::SLOTS = "slots";
+string Settings::Key::JOBS_PER_NODE = "jobsPerNode";
+string Settings::Key::NODE_GRANULARITY = "nodeGranularity";
+string Settings::Key::ALLOCATION_STEP_SIZE = "allocationStepSize";
+string Settings::Key::MAX_NODES = "maxNodes";
+string Settings::Key::LOW_OVERALLOCATION = "lowOverallocation";
+string Settings::Key::HIGH_OVERALLOCATION = "highOverallocation";
+string Settings::Key::OVERALLOCATION_DECAY_FACTOR = "overallocationDecayFactor";
+string Settings::Key::SPREAD = "spread";
+string Settings::Key::RESERVE = "reserve";
+string Settings::Key::MAXTIME = "maxtime";
+string Settings::Key::REMOTE_MONITOR_ENABLED = "remoteMonitorEnabled";
+string Settings::Key::INTERNAL_HOSTNAME = "internalHostname";
+string Settings::Key::WORKER_MANAGER = "workerManager";
+string Settings::Key::WORKER_LOGGING_LEVEL = "workerLoggingLevel";
+string Settings::Key::WORKER_LOGGING_DIRECTORY = "workerLoggingDirectory";
+string Settings::Key::LD_LIBRARY_PATH = "ldLibraryPath";
+string Settings::Key::WORKER_COPIES = "workerCopies";
+string Settings::Key::DIRECTORY = "directory";
+string Settings::Key::USE_HASH_BANG = "useHashBang";
+string Settings::Key::PARALLELISM = "parallelism";
+string Settings::Key::CORES_PER_NODE = "coresPerNode";
+
+Settings::Settings() {
+}
+
+Settings::~Settings() {
+}
+
+void Settings::set(string& key, string& value) {
+	settings[&key] = value.c_str();
+}
+
+void Settings::set(string& key, const char* value) {
+	settings[&key] = value;
+}
+
+void Settings::remove(string& key) {
+	settings.erase(&key);
+}
+
+map<string*, const char*>* Settings::getSettings() {
+	return &settings;
+}
Index: modules/provider-coaster-c-client/src/RemoteCoasterException.h
===================================================================
--- modules/provider-coaster-c-client/src/RemoteCoasterException.h	(revision 0)
+++ modules/provider-coaster-c-client/src/RemoteCoasterException.h	(revision 3471)
@@ -0,0 +1,25 @@
+/*
+ * RemoteCoasterException.h
+ *
+ *  Created on: Sep 11, 2012
+ *      Author: mike
+ */
+
+#ifndef REMOTECOASTEREXCEPTION_H_
+#define REMOTECOASTEREXCEPTION_H_
+
+#include <string>
+
+using namespace std;
+
+class RemoteCoasterException {
+	private:
+		string* className;
+		string data;
+	public:
+		RemoteCoasterException(const char* data, int len);
+		virtual ~RemoteCoasterException();
+		string& str();
+};
+
+#endif /* REMOTECOASTEREXCEPTION_H_ */
Index: modules/provider-coaster-c-client/src/ChannelConfigurationCommand.h
===================================================================
--- modules/provider-coaster-c-client/src/ChannelConfigurationCommand.h	(revision 0)
+++ modules/provider-coaster-c-client/src/ChannelConfigurationCommand.h	(revision 3471)
@@ -0,0 +1,24 @@
+#ifndef CHANNEL_CONFIGURATION_COMMAND_H_
+#define CHANNEL_CONFIGURATION_COMMAND_H_
+
+#include "Command.h"
+#include "CommandCallback.h"
+#include <string>
+#include "Buffer.h"
+
+using namespace std;
+
+class ChannelConfigurationCommand: public Command {
+	private:
+		string localId;
+		string remoteId;
+	public:
+		static string NAME;
+		ChannelConfigurationCommand();
+		virtual void send(CoasterChannel* channel, CommandCallback* cb);
+		virtual void replyReceived();
+	private:
+		void serialize();
+};
+
+#endif
Index: modules/provider-coaster-c-client/src/CmdCBCV.h
===================================================================
--- modules/provider-coaster-c-client/src/CmdCBCV.h	(revision 0)
+++ modules/provider-coaster-c-client/src/CmdCBCV.h	(revision 3471)
@@ -0,0 +1,29 @@
+/*
+ * CmdCBCV.h
+ *
+ *  Created on: Sep 9, 2012
+ *      Author: mike
+ */
+
+#ifndef CMDCBCV_H_
+#define CMDCBCV_H_
+
+#include "CommandCallback.h"
+#include "Lock.h"
+#include "ConditionVariable.h"
+#include "RemoteCoasterException.h"
+
+class CmdCBCV: public CommandCallback {
+	private:
+		bool done;
+		ConditionVariable cv;
+		Lock lock;
+	public:
+		CmdCBCV();
+		virtual ~CmdCBCV();
+		virtual void errorReceived(Command* cmd, string* message, RemoteCoasterException* details);
+		virtual void replyReceived(Command* cmd);
+		void wait();
+};
+
+#endif /* CMDCBCV_H_ */
Index: modules/provider-coaster-c-client/src/ServiceConfigurationCommand.cpp
===================================================================
--- modules/provider-coaster-c-client/src/ServiceConfigurationCommand.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/ServiceConfigurationCommand.cpp	(revision 3471)
@@ -0,0 +1,28 @@
+#include "ServiceConfigurationCommand.h"
+#include <map>
+
+using namespace std;
+
+string ServiceConfigurationCommand::NAME("CONFIGSERVICE");
+
+ServiceConfigurationCommand::ServiceConfigurationCommand(Settings& s): Command(&NAME) {
+	settings = &s;
+}
+
+void ServiceConfigurationCommand::send(CoasterChannel* channel, CommandCallback* cb) {
+	serialize();
+	Command::send(channel, cb);
+}
+
+void ServiceConfigurationCommand::serialize() {
+	map<string*, const char*>::iterator i;
+	map<string*, const char*>* m = settings->getSettings();
+
+	for (i = m->begin(); i != m->end(); i++) {
+		string ss;
+		ss.append(*(i->first));
+		ss.append("=");
+		ss.append(i->second);
+		addOutData(Buffer::copy(ss));
+	}
+}
Index: modules/provider-coaster-c-client/src/RemoteCoasterException.cpp
===================================================================
--- modules/provider-coaster-c-client/src/RemoteCoasterException.cpp	(revision 0)
+++ modules/provider-coaster-c-client/src/RemoteCoasterException.cpp	(revision 3471)
@@ -0,0 +1,80 @@
+/*
+ * RemoteCoasterException.cpp
+ *
+ *  Created on: Sep 11, 2012
+ *      Author: mike
+ */
+
+#include "RemoteCoasterException.h"
+#include <stdio.h>
+#include <iostream>
+
+void expect(const char* s, int len, int& ptr, const char* e);
+void skip(const char* s, int len, int& ptr, int n);
+int getShort(const char* s, int len, int& ptr);
+string* getString(const char* s, int len, int& ptr, int n);
+
+RemoteCoasterException::RemoteCoasterException(const char* data, int len) {
+	/*int cnt = 1;
+	char t[8];
+	for (int i = 0; i < len; i++) {
+		snprintf(t, 7, "%02hhx", data[i]);
+		cout << t << " ";
+		if ((cnt % 16) == 0) {
+			cout << endl;
+		}
+		cnt++;
+	}
+	cout << endl;*/
+	try {
+		int ptr = 0;
+		expect(data, len, ptr, "\xac\xed"); // magic
+		skip(data, len, ptr, 2);
+		expect(data, len, ptr, "\x73"); // new object
+		expect(data, len, ptr, "\x72"); // new cls desc
+		int clsNameLen = getShort(data, len, ptr);
+		className = getString(data, len, ptr, clsNameLen);
+		skip(data, len, ptr, 8); // serial version UID
+		skip(data, len, ptr, 1); // flags
+		// ....
+		this->data.append(*className);
+	}
+	catch (...) {
+		this->data.append("<unparsed data>");
+	}
+}
+
+RemoteCoasterException::~RemoteCoasterException() {
+	delete className;
+}
+
+string& RemoteCoasterException::str() {
+	return data;
+}
+
+void expect(const char* s, int len, int& ptr, const char* e) {
+	while (*e) {
+		if (s[ptr] != *e) {
+			throw exception();
+		}
+		ptr++;
+		e++;
+	}
+}
+
+void skip(const char* s, int len, int& ptr, int n) {
+	ptr += n;
+}
+
+int getShort(const char* s, int len, int& ptr) {
+	int v = (s[ptr] << 8) + s[ptr + 1];
+	ptr += 2;
+	return v;
+}
+
+string* getString(const char* s, int len, int& ptr, int n) {
+	string* ss = new string(&(s[ptr]), n);
+	ptr += len;
+	return ss;
+}
+
Index: modules/provider-coaster-c-client/src/CoasterChannel.h
===================================================================
--- modules/provider-coaster-c-client/src/CoasterChannel.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/CoasterChannel.h	(working copy)
@@ -10,9 +10,8 @@
 
 #define HEADER_LENGTH 20
 
-#define READ_STATE_IDLE 0
-#define READ_STATE_HDR 1
-#define READ_STATE_DATA 2
+#define READ_STATE_HDR 0
+#define READ_STATE_DATA 1
 
 #include <map>
 #include <list>
@@ -29,6 +28,7 @@
 #include "Lock.h"
 #include "Buffer.h"
 #include "Logger.h"
+#include "RemoteCoasterException.h"
 
 using namespace std;
 
@@ -62,7 +62,7 @@
 		int sockFD;
 		bool connected;
 
-		DataChunk whdr, rhdr, msg;
+		DataChunk rhdr, msg;
 		int rtag, rflags, rlen;
 
 		int tagSeq;
@@ -72,7 +72,7 @@
 		CoasterClient* client;
 		Lock writeLock;
 
-		void makeHeader(int tag, Buffer* buf, int flags);
+		DataChunk* makeHeader(int tag, Buffer* buf, int flags);
 		void decodeHeader(int* tag, int* flags, int* len);
 		void dispatchData();
 		void dispatchRequest();
@@ -103,13 +103,19 @@
 		void send(int tag, Buffer* buf, int flags, ChannelCallback* cb);
 
 		CoasterClient* getClient();
+		string& getURL();
 
 		void checkHeartbeat();
 
-		friend ostream& operator<< (ostream& os, CoasterChannel* channel);
+		template<typename cls> friend cls& operator<< (cls& os, CoasterChannel* channel);
 
-		void errorReceived(Command* cmd, string* message, string* details);
+		void errorReceived(Command* cmd, string* message, RemoteCoasterException* details);
 		void replyReceived(Command* cmd);
 };
 
+template<typename cls> cls& operator<< (cls& os, CoasterChannel* channel) {
+	os << "Channel[" << channel->getURL() << "]";
+	return os;
+}
+
 #endif /* COASTER_CHANNEL_H_ */
Index: modules/provider-coaster-c-client/src/CoasterClient.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CoasterClient.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/CoasterClient.cpp	(working copy)
@@ -7,6 +7,8 @@
 
 #include "CoasterClient.h"
 #include "JobSubmitCommand.h"
+#include "ServiceConfigurationCommand.h"
+#include "ChannelConfigurationCommand.h"
 #include "CoasterError.h"
 #include <stdlib.h>
 #include <string.h>
@@ -15,16 +17,25 @@
 #include <sys/types.h>
 #include <netinet/in.h>
 #include <arpa/inet.h>
+#include <unistd.h>
+#include <fcntl.h>
+#include "ClientHandlerFactory.h"
 
 #include "Logger.h"
 
-CoasterClient::CoasterClient(string URLp, CoasterLoop& ploop) {
-	URL = URLp;
+CoasterClient::CoasterClient(string URL, CoasterLoop& ploop) {
+	this->URL = URL;
+	hostName = NULL;
 	sockFD = 0;
 	loop = &ploop;
 	started = false;
+	handlerFactory = new ClientHandlerFactory;
 }
 
+CoasterClient::~CoasterClient() {
+	stop();
+}
+
 void CoasterClient::start() {
 	if (started) {
 		return;
@@ -71,11 +82,22 @@
 		}
 	}
 
+	// configure non-blocking
+	int flags = fcntl(sockFD, F_GETFL);
+	if (flags & O_NONBLOCK == 0) {
+		if (fcntl(sockFD, F_SETFL, flags | O_NONBLOCK) < 0) {
+			throw CoasterError("Failed to configure socket for non-blocking operations: %s", strerror(errno));
+		}
+	}
+
 	channel = new CoasterChannel(this, loop, handlerFactory);
 	channel->setSockFD(sockFD);
 	channel->start();
 	loop->addChannel(channel);
 
+	ChannelConfigurationCommand ccc;
+	ccc.execute(channel);
+
 	LogInfo << "Done" << endl;
 
 	started = true;
@@ -99,6 +121,12 @@
 	started = false;
 }
 
+void CoasterClient::setOptions(Settings& s) {
+	LogInfo << "Setting options: " << s << endl;
+	ServiceConfigurationCommand scc(s);
+	scc.execute(channel);
+}
+
 void CoasterClient::submit(Job& job) {
 	{ Lock::Scoped l(lock);
 		jobs[&job.getIdentity()] = &job;
@@ -107,9 +135,10 @@
 	sjc->send(channel, this);
 }
 
-void CoasterClient::errorReceived(Command* cmd, string* message, string* details) {
+void CoasterClient::errorReceived(Command* cmd, string* message, RemoteCoasterException* details) {
 	if (*(cmd->getName()) == JobSubmitCommand::NAME) {
 		JobSubmitCommand* jsc = static_cast<JobSubmitCommand*>(cmd);
+		LogInfo << "Job " << jsc->getJob()->getIdentity() << " failed: " << message << "\n" << details->str() << endl;
 		updateJobStatus(jsc->getJob()->getIdentity(), new JobStatus(FAILED, message, details));
 	}
 	else {
@@ -129,20 +158,25 @@
 void CoasterClient::replyReceived(Command* cmd) {
 	if (*(cmd->getName()) == JobSubmitCommand::NAME) {
 		JobSubmitCommand* jsc = static_cast<JobSubmitCommand*>(cmd);
+		string* remoteId = jsc->getRemoteId();
+		LogInfo << "Job " << jsc->getJob()->getIdentity() << " submitted; remoteId: " << remoteId << endl;
+		remoteJobIdMapping[*remoteId] = &jsc->getJob()->getIdentity();
 		updateJobStatus(jsc->getJob()->getIdentity(), new JobStatus(SUBMITTED));
 	}
 	delete cmd;
 }
 
-void CoasterClient::updateJobStatus(string& jobId, JobStatus* status) { Lock::Scoped l(lock);
-	if (jobs.count(&jobId) == 0) {
-		LogWarn << "Received job status notification for unknown job (" << jobId << "): " << status << endl;
+void CoasterClient::updateJobStatus(string& remoteJobId, JobStatus* status) { Lock::Scoped l(lock);
+	if (remoteJobIdMapping.count(remoteJobId) == 0) {
+		LogWarn << "Received job status notification for unknown job (" << remoteJobId << "): " << status << endl;
 	}
 	else {
-		Job* job = jobs[&jobId];
+		const string* jobId = remoteJobIdMapping[remoteJobId];
+		Job* job = jobs[jobId];
 		job->setStatus(status);
 		if (status->isTerminal()) {
-			jobs.erase(&jobId);
+			remoteJobIdMapping.erase(remoteJobId);
+			jobs.erase(jobId);
 			doneJobs.push_back(job);
 			cv.broadcast();
 		}
@@ -158,20 +192,24 @@
 		return 1984;
 	}
 	else {
-		return atoi(URL.substr(index).c_str());
+		const char* sport = URL.substr(index + 1).c_str();
+		return atoi(sport);
 	}
 }
 
-string CoasterClient::getHostName() {
+string& CoasterClient::getHostName() {
 	size_t index;
 
-	index = URL.find(':');
-	if (index == string::npos) {
-		return URL;
+	if (hostName == NULL) {
+		index = URL.find(':');
+		if (index == string::npos) {
+			hostName = &URL;
+		}
+		else {
+			hostName = new string(URL.substr(0, index));
+		}
 	}
-	else {
-		return URL.substr(0, index);
-	}
+	return *hostName;
 }
 
 struct addrinfo* CoasterClient::resolve(const char* hostName, int port) {
Index: modules/provider-coaster-c-client/src/CoasterClientTest.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CoasterClientTest.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/CoasterClientTest.cpp	(working copy)
@@ -1,22 +1,29 @@
 
-#include <stdio.h>
 #include <stdlib.h>
 #include <list>
 
 #include "CoasterLoop.h"
 #include "CoasterClient.h"
 #include "Job.h"
+#include "Settings.h"
 
 using namespace std;
 
 int main(void) {
 	try {
-		CoasterLoop loop = CoasterLoop();
+		CoasterLoop loop;
 		loop.start();
 
 		CoasterClient client("localhost:1984", loop);
 		client.start();
 
+		Settings s;
+		s.set(Settings::Key::SLOTS, "1");
+		s.set(Settings::Key::MAX_NODES, "1");
+		s.set(Settings::Key::JOBS_PER_NODE, "2");
+
+		client.setOptions(s);
+
 		Job j1("/bin/date");
 		Job j2("/bin/echo");
 		j2.addArgument("testing");
@@ -29,10 +36,14 @@
 		client.waitForJob(j2);
 		list<Job*>* doneJobs = client.getAndPurgeDoneJobs();
 
-		printf("All done\n");
+		if (j1.getStatus()->getStatusCode() == FAILED) {
+			cerr << "Job 1 failed: " << *j1.getStatus()->getMessage() << endl;
+		}
+		if (j2.getStatus()->getStatusCode() == FAILED) {
+			cerr << "Job 2 failed: " << *j2.getStatus()->getMessage() << endl;
+		}
 
-		client.stop();
-		loop.stop();
+		cout << "All done" << endl;
 
 		return EXIT_SUCCESS;
 	}
Index: modules/provider-coaster-c-client/src/CoasterLoop.h
===================================================================
--- modules/provider-coaster-c-client/src/CoasterLoop.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/CoasterLoop.h	(working copy)
@@ -36,9 +36,10 @@
 		fd_set rfds, wfds;
 		int socketCount;
 		int maxFD;
+		int writesPending;
 
 		void updateMaxFD();
-		void acknowledgeWake();
+		void acknowledgeWriteRequest(int count);
 
 		time_t lastHeartbeatCheck;
 	public:
@@ -55,7 +56,7 @@
 		void removeChannel(CoasterChannel* channel);
 		void addSockets();
 		void removeSockets();
-		void awake();
+		void requestWrite(int count);
 		fd_set* getReadFDs();
 		fd_set* getWriteFDs();
 		int getMaxFD();
@@ -63,7 +64,7 @@
 		void writeSockets(fd_set* fds);
 		int getWakePipeReadFD();
 
-		void requestWrite(CoasterChannel* channel);
+		void requestWrite(CoasterChannel* channel, int count);
 
 		void checkHeartbeats();
 };
Index: modules/provider-coaster-c-client/src/RequestReply.cpp
===================================================================
--- modules/provider-coaster-c-client/src/RequestReply.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/RequestReply.cpp	(working copy)
@@ -14,19 +14,27 @@
 
 RequestReply::RequestReply() {
 	channel = NULL;
+	errorData = NULL;
 }
 
 RequestReply::~RequestReply() {
-	clearBufferVector(inData);
-	clearBufferVector(outData);
-	clearBufferVector(*errorData);
+	clearBufferVector(&inData);
+	while (outData.size() > 0) {
+		delete outData.front();
+		outData.pop_front();
+	}
+	clearBufferVector(errorData);
 	delete errorData;
 }
 
-void RequestReply::clearBufferVector(vector<Buffer*>& v) {
+void RequestReply::clearBufferVector(vector<Buffer*>* v) {
+	if (v == NULL) {
+		return;
+	}
+
 	vector<Buffer*>::iterator i;
 
-	for (i = v.begin(); i != v.end(); i++) {
+	for (i = v->begin(); i != v->end(); i++) {
 		delete *i;
 	}
 }
@@ -75,7 +83,7 @@
 	errorData->push_back(buf);
 }
 
-vector<Buffer*>* RequestReply::getOutData() {
+list<Buffer*>* RequestReply::getOutData() {
 	return &outData;
 }
 
@@ -88,7 +96,7 @@
 }
 
 void RequestReply::dataReceived(Buffer* buf, int flags) {
-	if (flags & FLAG_ERROR != 0) {
+	if (flags & FLAG_ERROR) {
 		addErrorData(buf);
 	}
 	else {
Index: modules/provider-coaster-c-client/src/HandlerFactory.h
===================================================================
--- modules/provider-coaster-c-client/src/HandlerFactory.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/HandlerFactory.h	(working copy)
@@ -27,4 +27,11 @@
 		Handler* newInstance(const string* name);
 };
 
+template<typename T> Handler * newHandler() { return new T; }
+
+template<typename T> void HandlerFactory::addHandler(string name) {
+	creators[name] = &newHandler<T>;
+}
+
+
 #endif /* HANDLERFACTORY_H_ */
Index: modules/provider-coaster-c-client/src/JobStatus.cpp
===================================================================
--- modules/provider-coaster-c-client/src/JobStatus.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/JobStatus.cpp	(working copy)
@@ -9,34 +9,39 @@
 #include <time.h>
 #include "JobStatus.h"
 
-JobStatus::JobStatus(JobStatusCode pstatusCode, time_t ptime, const string* pmessage, const string* pexception) {
-	statusCode = pstatusCode;
-	stime = ptime;
+void JobStatus::init(JobStatusCode statusCode, time_t time, const string* message, RemoteCoasterException* exception) {
+	this->statusCode = statusCode;
+	this->stime = time;
 	// always copy strings because the job status' lifetime is weird
-	if (pmessage != NULL) {
-		message = new string(*pmessage);
+	if (message != NULL) {
+		this->message = new string(*message);
 	}
 	else {
-		message = NULL;
+		this->message = NULL;
 	}
-	if (pexception != NULL) {
-		exception = new string(*pexception);
+	if (exception != NULL) {
+		this->exception = exception;
 	}
 	else {
-		exception = NULL;
+		this->exception = NULL;
 	}
+	prev = NULL;
 }
 
-JobStatus::JobStatus(JobStatusCode pstatusCode, const string* pmessage, const string* pexception) {
-	JobStatus(pstatusCode, time(NULL), pmessage, pexception);
+JobStatus::JobStatus(JobStatusCode statusCode, time_t time, const string* message, RemoteCoasterException* exception) {
+	init(statusCode, time, message, exception);
 }
 
-JobStatus::JobStatus(JobStatusCode pstatusCode) {
-	JobStatus(pstatusCode, NULL, NULL);
+JobStatus::JobStatus(JobStatusCode statusCode, const string* message, RemoteCoasterException* exception) {
+	 init(statusCode, time(NULL), message, exception);
 }
 
+JobStatus::JobStatus(JobStatusCode statusCode) {
+	init(statusCode, time(NULL), NULL, NULL);
+}
+
 JobStatus::JobStatus() {
-	JobStatus(UNSUBMITTED);
+	init(UNSUBMITTED, time(NULL), NULL, NULL);
 }
 
 JobStatusCode JobStatus::getStatusCode() {
@@ -51,7 +56,7 @@
 	return message;
 }
 
-string* JobStatus::getException() {
+RemoteCoasterException* JobStatus::getException() {
 	return exception;
 }
 
@@ -73,7 +78,7 @@
 	}
 }
 
-static const char* statusCodeToStr(JobStatusCode code) {
+const char* statusCodeToStr(JobStatusCode code) {
 	switch (code) {
 		case UNSUBMITTED: return "UNSUBMITTED";
 		case SUBMITTING: return "SUBMITTING";
@@ -89,17 +94,3 @@
 		default: return "UNKNWON";
 	}
 }
-
-ostream& operator<< (ostream& os, JobStatus& s) {
-	return os << &s;
-}
-
-ostream& operator<< (ostream& os, JobStatus* s) {
-	os << "Status(" << statusCodeToStr(s->getStatusCode());
-	if (s->getMessage()->length() != 0) {
-		os << ", msg: " << s->getMessage();
-	}
-	os << ")";
-	return os;
-}
-
Index: modules/provider-coaster-c-client/src/Buffer.h
===================================================================
--- modules/provider-coaster-c-client/src/Buffer.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/Buffer.h	(working copy)
@@ -38,6 +38,9 @@
 		static Buffer* wrap(const char* buf, int len);
 		static Buffer* wrap(string s);
 		static Buffer* wrap(const string* s);
+		static Buffer* copy(string& s);
+
+		template<typename cls> friend cls& operator<< (cls& os, Buffer& buf);
 };
 
 class StaticBuffer: public Buffer {
@@ -60,8 +63,6 @@
 
 		virtual const char* getData();
 		virtual char* getModifiableData();
-
-		friend ostream& operator<< (ostream& os, Buffer& buf);
 };
 
 #endif /* BUFFER_H_ */
Index: modules/provider-coaster-c-client/src/Logger.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Logger.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/Logger.cpp	(working copy)
@@ -13,7 +13,7 @@
 Logger::Logger(ostream& pout) {
 	out = &pout;
 	level = NONE;
-	setFile("<unknown>");
+	file = "<unknown>";
 	startOfItem = true;
 }
 
@@ -47,7 +47,7 @@
 	}
 }
 
-Logger& Logger::operator<< (string str) {
+Logger& Logger::operator<< (string& str) {
 	header();
 	*out << str;
 	return *this;
@@ -65,12 +65,26 @@
 	return *this;
 }
 
+Logger& Logger::operator<< (int i) {
+	header();
+	*out << i;
+	return *this;
+}
+
+Logger& Logger::operator<< (long l) {
+	header();
+	*out << l;
+	return *this;
+}
+
 Logger& Logger::operator<< (Logger& ( *pf )(Logger&)) {
 	(*pf)(*this);
 	return *this;
 }
 
 Logger& Logger::setFile(const char* pfile) {
+     lock.lock();
+     cout << '['; cout.flush();
 	 file = strrchr(pfile, '/');
 	 if (file == NULL) {
 		 file = pfile;
@@ -92,8 +106,11 @@
 }
 
 void Logger::endItem() {
+	cout << ']';
+	*out << '\n';
 	out->flush();
 	startOfItem = true;
+	lock.unlock();
 }
 
 char* Logger::timeStamp() {
@@ -118,7 +135,6 @@
 }
 
 Logger& endl(Logger& l) {
-	l << "\n";
 	l.endItem();
 	return l;
 }
Index: modules/provider-coaster-c-client/src/Command.h
===================================================================
--- modules/provider-coaster-c-client/src/Command.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/Command.h	(working copy)
@@ -13,17 +13,21 @@
 #include "RequestReply.h"
 #include "CoasterChannel.h"
 #include "Flags.h"
+#include "ConditionVariable.h"
 #include "CommandCallback.h"
+#include "RemoteCoasterException.h"
 
 using namespace std;
 
 class CoasterChannel;
 class CommandCallback;
 
+
 class Command: public RequestReply {
 	private:
 		const string* name;
 		CommandCallback* cb;
+		bool ferrorReceived, freceiveCompleted;
 	public:
 		Command(const string* pname);
 
@@ -31,16 +35,26 @@
 
 		virtual void send(CoasterChannel* channel);
 		virtual void send(CoasterChannel* channel, CommandCallback* cb);
+		virtual void execute(CoasterChannel* channel);
 
 		virtual void receiveCompleted(int flags);
 
 		virtual void errorReceived();
 		virtual void replyReceived();
 
+		virtual bool isReceiveCompleted() const;
+		virtual bool isErrorReceived() const;
+		virtual string* getErrorMessage();
+		virtual RemoteCoasterException* getErrorDetail();
+
 		virtual void dataSent(Buffer* buf);
 
-		friend ostream& operator<< (ostream& os, Command* cmd);
+		template<typename cls> friend cls& operator<< (cls& os, Command* cmd);
 };
 
+template<typename cls> cls& operator<< (cls& os, Command* cmd) {
+	os << "Command[" << cmd->getName() << ", tag: " << cmd->getTag() << "]";
+	return os;
+}
 
 #endif /* COMMAND_H_ */
Index: modules/provider-coaster-c-client/src/CoasterChannel.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CoasterChannel.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/CoasterChannel.cpp	(working copy)
@@ -13,12 +13,14 @@
 #include <string.h>
 #include <sys/types.h>
 #include <sys/socket.h>
+#include "Logger.h"
 
 #include <sstream>
 
 using namespace std;
 
 int socksend(int fd, const char* buf, int len, int flags);
+void pp(char* dest, const char* src, int len);
 
 class HeartBeatCommand;
 
@@ -38,30 +40,22 @@
 	bufpos = 0;
 }
 
-CoasterChannel::CoasterChannel(CoasterClient* pClient, CoasterLoop* pLoop, HandlerFactory* pHandlerFactory) {
+CoasterChannel::CoasterChannel(CoasterClient* client, CoasterLoop* loop, HandlerFactory* handlerFactory) {
 	sockFD = 0;
-	handlerFactory = pHandlerFactory;
+	this->handlerFactory = handlerFactory;
 	tagSeq = rand() % 65536;
-	loop = pLoop;
-	client = pClient;
+	this->loop = loop;
+	this->client = client;
 
-	readState = READ_STATE_IDLE;
+	readState = READ_STATE_HDR;
 
-	whdr.buf = new DynamicBuffer(HEADER_LENGTH);
 	rhdr.buf = new DynamicBuffer(HEADER_LENGTH);
 }
 
 CoasterChannel::~CoasterChannel() {
-	delete whdr.buf;
 	delete rhdr.buf;
 }
 
-ostream& operator<< (ostream& os, CoasterChannel* channel) {
-	os << "Channel[" << channel->getClient()->getURL() << "]";
-	return os;
-}
-
-
 void CoasterChannel::start() {
 	if (sockFD == 0) {
 		throw CoasterError("channel start() called but no socket set");
@@ -82,8 +76,6 @@
 
 void CoasterChannel::read() {
 	switch(readState) {
-		case READ_STATE_IDLE:
-			break;
 		case READ_STATE_HDR:
 			if (read(&rhdr)) {
 				// full header read
@@ -95,6 +87,7 @@
 			else {
 				break;
 			}
+			/* no break */
 		case READ_STATE_DATA:
 			if (read(&msg)) {
 				// full message read
@@ -125,7 +118,7 @@
 }
 
 void CoasterChannel::dispatchData() {
-	if (rflags & FLAG_REPLY != 0) {
+	if (rflags & FLAG_REPLY) {
 		dispatchReply();
 	}
 	else {
@@ -137,14 +130,13 @@
 	if (commands.count(rtag) == 0) {
 		throw new CoasterError("Received reply to unknown command (tag: %d)", rtag);
 	}
+	LogDebug << "dispatching reply " << rtag << ", " << rflags << endl;
 	Command* cmd = commands[rtag];
-	if (rflags & FLAG_SIGNAL != 0) {
+	if (rflags & FLAG_SIGNAL) {
 		try {
 			cmd->signalReceived(msg.buf);
 		}
 		catch (exception &e) {
-			Logger::singleton() << endl;
-			LogWarn << endl;
 			LogWarn << "Command::signalReceived() threw exception: " << e.what() << endl;
 		}
 		catch (...) {
@@ -172,6 +164,7 @@
 	if (handlers.count(rtag) == 0) {
 		// initial request
 		string* name = msg.buf->str();
+		LogDebug << "Handling initial request for " << name << endl;
 		Handler* h = handlerFactory->newInstance(name);
 		if (h == NULL) {
 			LogWarn << "Unknown handler: " << name << endl;
@@ -183,7 +176,7 @@
 	}
 	else {
 		Handler* h = handlers[rtag];
-		if (rflags & FLAG_SIGNAL != 0) {
+		if (rflags & FLAG_SIGNAL) {
 			try {
 				h->signalReceived(msg.buf);
 			}
@@ -211,12 +204,20 @@
 	}
 }
 
+/**
+ * Attempts to write the data chunk at the front of the queue. If the entire chunk is
+ * written, it removes it from the queue and returns true. Returns false there are bytes
+ * left to write in the chunk
+ */
 bool CoasterChannel::write() { Lock::Scoped l(writeLock);
 	DataChunk* dc = sendQueue.front();
 
 	Buffer* buf = dc->buf;
 
 	int ret = socksend(sockFD, buf->getData(), (buf->getLen() - dc->bufpos), MSG_DONTWAIT);
+	char tmp[81];
+	pp(tmp, buf->getData(), min(80, ret));
+	LogDebug << this << " sent " << ret << " bytes: " << tmp << endl;
 	if (ret == -1) {
 		if (errno == EAGAIN || errno == EWOULDBLOCK) {
 			return false;
@@ -240,19 +241,28 @@
 					LogWarn << "Callback threw unknown exception" << endl;
 				}
 			}
+			delete dc;
+			return true;
 		}
-		return true;
+		else {
+			return false;
+		}
 	}
 }
 
-void CoasterChannel::makeHeader(int tag, Buffer* buf, int flags) {
-	whdr.reset();
-	Buffer* hdr = whdr.buf;
+DataChunk* CoasterChannel::makeHeader(int tag, Buffer* buf, int flags) {
+	DataChunk* whdr = new DataChunk(new DynamicBuffer(HEADER_LENGTH), NULL);
+	Buffer* hdr = whdr->buf;
 	hdr->putInt(0, tag);
 	hdr->putInt(4, flags);
 	hdr->putInt(8, buf->getLen());
-	hdr->putInt(12, tag ^ flags ^ buf->getLen());
+	int hcsum = tag ^ flags ^ buf->getLen();
+	hdr->putInt(12, hcsum);
 	hdr->putInt(16, 0);
+	char tmp[128];
+	sprintf(tmp, "Send[tag: 0x%08x, flags: 0x%08x, len: 0x%08d, hcsum: 0x%08x]", tag, flags, buf->getLen(), hcsum);
+	LogDebug << tmp << endl;
+	return whdr;
 }
 
 void CoasterChannel::decodeHeader(int* tag, int* flags, int* len) {
@@ -262,6 +272,9 @@
 	*len = buf->getInt(8);
 	int hcsum = buf->getInt(12);
 	int ccsum = *tag ^ *flags ^ *len;
+	char tmp[128];
+	sprintf(tmp, "Recv[tag: 0x%08x, flags: 0x%08x, len: 0x%08d, hcsum: 0x%08x]", *tag, *flags, *len, hcsum);
+	LogDebug << tmp << endl;
 	if (hcsum != ccsum) {
 		throw CoasterError("Header checksum failed. Received checksum: %d, computed checksum: %d", hcsum, ccsum);
 	}
@@ -280,18 +293,19 @@
 void CoasterChannel::registerHandler(int tag, Handler* h) {
 	h->setTag(tag);
 	handlers[tag] = h;
+	h->setChannel(this);
 }
 
 void CoasterChannel::unregisterHandler(Handler* h) {
 	handlers.erase(h->getTag());
+	h->setChannel(NULL);
 }
 
 
 void CoasterChannel::send(int tag, Buffer* buf, int flags, ChannelCallback* cb) { Lock::Scoped l(writeLock);
-	makeHeader(tag, buf, flags);
-	sendQueue.push_back(&whdr);
+	sendQueue.push_back(makeHeader(tag, buf, flags));
 	sendQueue.push_back(new DataChunk(buf, cb));
-	loop->requestWrite(this);
+	loop->requestWrite(this, 2);
 }
 
 CoasterClient* CoasterChannel::getClient() {
@@ -303,7 +317,7 @@
 	cmd->send(this);
 }
 
-void CoasterChannel::errorReceived(Command* cmd, string* message, string* details) {
+void CoasterChannel::errorReceived(Command* cmd, string* message, RemoteCoasterException* details) {
 	delete cmd;
 	LogWarn << "Heartbeat failed: " << message << endl;
 }
@@ -312,9 +326,24 @@
 	delete cmd;
 }
 
+string& CoasterChannel::getURL() {
+	return getClient()->getURL();
+}
+
 /*
  * Without this, GCC gets confused by CoasterChannel::send.
  */
 int socksend(int fd, const char* buf, int len, int flags) {
 	return send(fd, buf, len, flags);
 }
+
+void pp(char* dest, const char* src, int len) {
+	for(int i = 0; i < len; i++) {
+		char c = src[i];
+		if (c < '0' || c > 127) {
+			c = '.';
+		}
+		dest[i] = c;
+	}
+	dest[len] = 0;
+}
Index: modules/provider-coaster-c-client/src/CoasterLoop.cpp
===================================================================
--- modules/provider-coaster-c-client/src/CoasterLoop.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/CoasterLoop.cpp	(working copy)
@@ -22,6 +22,8 @@
 	socketCount = 0;
 	FD_ZERO(&rfds);
 	FD_ZERO(&wfds);
+	writesPending = 0;
+	maxFD = 0;
 }
 
 CoasterLoop::~CoasterLoop() {
@@ -41,6 +43,7 @@
 			throw CoasterError(string("Could not create pipe: ") + strerror(errno));
 	}
 	FD_SET(wakePipe[0], &rfds);
+	updateMaxFD();
 
 	thread = pthread_create(&thread, NULL, run, this);
 
@@ -53,7 +56,8 @@
 	}
 	LogInfo << "Stopping coaster loop" << endl;
 	done = true;
-	awake();
+	// make sure we are not stuck in select()
+	requestWrite(1);
 	pthread_join(thread, NULL);
 	LogInfo << "Coaster loop stopped" << endl;
 }
@@ -86,8 +90,9 @@
 
 		// can read or has data to write
 		// try to read from each socket
-		if (!loop->readSockets(&myrfds)) {
+		if (loop->readSockets(&myrfds)) {
 			// no channel sockets had anything to read, so there is data to write
+			LogDebug << "Write requested" << endl;
 			{ Lock::Scoped l(loop->lock);
 				// synchronize when copying wfds since they are concurrently updated
 				// based on whether a channel has stuff to write or not
@@ -111,20 +116,14 @@
 bool CoasterLoop::readSockets(fd_set* fds) {
 	map<int, CoasterChannel*>::iterator it;
 
-	bool writePending = false;
-
 	for (it = channelMap.begin(); it != channelMap.end(); ++it) {
 		if (FD_ISSET(it->first, fds)) {
-			if (it->first == getWakePipeReadFD()) {
-				writePending = true;
-			}
-			else {
-				it->second->read();
-			}
+			LogDebug << it->second << " can read" << endl;
+			it->second->read();
 		}
 	}
 
-	return writePending;
+	return FD_ISSET(getWakePipeReadFD(), fds);
 }
 
 void CoasterLoop::writeSockets(fd_set* fds) {
@@ -132,19 +131,18 @@
 
 	for (it = channelMap.begin(); it != channelMap.end(); ++it) {
 		if (FD_ISSET(it->first, fds)) {
+			LogDebug << it->second << " can write" << endl;
 			if (it->second->write()) {
-				acknowledgeWake();
+				acknowledgeWriteRequest(1);
 			}
 		}
 	}
 }
 
-
 void checkSelectError(int ret) {
 	if (ret < 0) {
 		if (errno == EBADF) {
 			// at least one fd is invalid/has an error
-
 		}
 		else {
 			throw CoasterError(string("Error in select: ") + strerror(errno));
@@ -163,6 +161,7 @@
 	}
 
 	if (addList.size() > 0) {
+		LogDebug << "Channels added; updating maxFD" << endl;
 		updateMaxFD();
 	}
 
@@ -179,7 +178,10 @@
 		socketCount--;
 	}
 
-	updateMaxFD();
+	if (removeList.size() > 0) {
+		LogDebug << "Channels removed; updating maxFD" << endl;
+		updateMaxFD();
+	}
 
 	removeList.clear();
 }
@@ -192,13 +194,24 @@
 	removeList.push_back(channel);
 }
 
-void CoasterLoop::awake() {
-	int result = write(wakePipe[1], "0", 1);
+void CoasterLoop::requestWrite(int count) {
+	writesPending += count;
+	LogDebug << "request " << count <<  " writes; writesPending: " << writesPending << endl;
+	char tmp[count]; // doesn't need to be initialized since it doesn't matter what goes on the pipe
+	int result = write(wakePipe[1], tmp, count);
+	if (result != count) {
+		LogWarn << "written " << result << " bytes instead of " << count << endl;
+	}
 }
 
-void CoasterLoop::acknowledgeWake() {
-	char buf[1];
-	int result = read(wakePipe[0], buf, 1);
+void CoasterLoop::acknowledgeWriteRequest(int count) {
+	writesPending -= count;
+	LogDebug << "acknowledged " << count << " write requests; writesPending: " << writesPending << endl;
+	char buf[count];
+	int result = read(wakePipe[0], buf, count);
+	if (result != count) {
+		LogWarn << "read " << result << " bytes instead of " << count << endl;
+	}
 }
 
 fd_set* CoasterLoop::getReadFDs() {
@@ -222,16 +235,21 @@
 			maxFD = it->first;
 		}
 	}
+
+	LogDebug << "Updated maxFD to " << maxFD << endl;
 }
 
 int CoasterLoop::getWakePipeReadFD() {
 	return wakePipe[0];
 }
 
-void CoasterLoop::requestWrite(CoasterChannel* channel) { Lock::Scoped l(lock);
-	FD_SET(channel->getSockFD(), &wfds);
-	updateMaxFD();
-	awake();
+void CoasterLoop::requestWrite(CoasterChannel* channel, int count) { Lock::Scoped l(lock);
+	LogDebug << "Channel " << channel << " requests " << count << " writes." << endl;
+	if (!FD_ISSET(channel->getSockFD(), &wfds)) {
+		FD_SET(channel->getSockFD(), &wfds);
+		updateMaxFD();
+	}
+	requestWrite(count);
 }
 
 void CoasterLoop::checkHeartbeats() {
Index: modules/provider-coaster-c-client/src/CommandCallback.h
===================================================================
--- modules/provider-coaster-c-client/src/CommandCallback.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/CommandCallback.h	(working copy)
@@ -9,7 +9,7 @@
 #define COMMANDCALLBACK_H_
 
 #include <string>
-#include "Command.h"
+#include "RemoteCoasterException.h"
 
 class Command;
 
@@ -17,7 +17,7 @@
 
 class CommandCallback {
 	public:
-		virtual void errorReceived(Command* cmd, string* message, string* details) = 0;
+		virtual void errorReceived(Command* cmd, string* message, RemoteCoasterException* details) = 0;
 		virtual void replyReceived(Command* cmd) = 0;
 };
 
Index: modules/provider-coaster-c-client/src/JobSubmitCommand.h
===================================================================
--- modules/provider-coaster-c-client/src/JobSubmitCommand.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/JobSubmitCommand.h	(working copy)
@@ -13,12 +13,13 @@
 class JobSubmitCommand: public Command {
 	private:
 		Job* job;
-
+		string ss;
 	public:
 		static string NAME;
 		JobSubmitCommand(Job* job);
 		virtual void send(CoasterChannel* channel, CommandCallback* cb);
 		Job* getJob();
+		string* getRemoteId();
 	private:
 		void serialize();
 };
Index: modules/provider-coaster-c-client/src/CoasterClient.h
===================================================================
--- modules/provider-coaster-c-client/src/CoasterClient.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/CoasterClient.h	(working copy)
@@ -16,6 +16,7 @@
 #include "CoasterLoop.h"
 #include "HandlerFactory.h"
 #include "Job.h"
+#include "Settings.h"
 #include <list>
 #include <map>
 
@@ -23,6 +24,7 @@
 
 using namespace std;
 
+class ClientHandlerFactory;
 class HandlerFactory;
 class CoasterLoop;
 class CoasterChannel;
@@ -32,25 +34,30 @@
 		Lock lock;
 		ConditionVariable cv;
 		string URL;
+		string* hostName;
 		CoasterChannel* channel;
 		bool started;
 
 		int sockFD;
 
 		int getPort();
-		string getHostName();
+		string& getHostName();
 		struct addrinfo* resolve(const char* hostName, int port);
 
 		CoasterLoop* loop;
 		HandlerFactory* handlerFactory;
 
 		map<const string*, Job*> jobs;
+		map<string, const string*> remoteJobIdMapping;
+
 		list<Job*> doneJobs;
 	public:
 		CoasterClient(string URL, CoasterLoop& loop);
+		virtual ~CoasterClient();
 		void start();
 		void stop();
 
+		void setOptions(Settings& settings);
 		void submit(Job& job);
 		void waitForJob(Job& job);
 
@@ -61,7 +68,7 @@
 
 		string& getURL();
 
-		void errorReceived(Command* cmd, string* message, string* details);
+		void errorReceived(Command* cmd, string* message, RemoteCoasterException* details);
 		void replyReceived(Command* cmd);
 };
 
Index: modules/provider-coaster-c-client/src/HandlerFactory.cpp
===================================================================
--- modules/provider-coaster-c-client/src/HandlerFactory.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/HandlerFactory.cpp	(working copy)
@@ -13,12 +13,6 @@
 HandlerFactory::~HandlerFactory() {
 }
 
-template<typename T> Handler * newHandler() { return new T; }
-
-template<typename T> void HandlerFactory::addHandler(string name) {
-	creators[name] = &newHandler<T>;
-}
-
 Handler* HandlerFactory::newInstance(string& name) {
 	if (creators.count(name) == 0) {
 		return NULL;
Index: modules/provider-coaster-c-client/src/RequestReply.h
===================================================================
--- modules/provider-coaster-c-client/src/RequestReply.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/RequestReply.h	(working copy)
@@ -12,6 +12,7 @@
 #include "Buffer.h"
 #include "Flags.h"
 #include <vector>
+#include <list>
 
 class CoasterChannel;
 
@@ -20,18 +21,18 @@
 class RequestReply: public ChannelCallback {
 	private:
 		CoasterChannel* channel;
-		vector<Buffer*> outData;
+		list<Buffer*> outData;
 		vector<Buffer*> inData;
 		vector<Buffer*>* errorData;
 
-		void clearBufferVector(vector<Buffer*>& v);
+		void clearBufferVector(vector<Buffer*>* v);
 
 	protected:
 		virtual void addOutData(Buffer*);
 		virtual void addInData(Buffer*);
 		virtual void addErrorData(Buffer*);
 
-		virtual vector<Buffer*>* getOutData();
+		virtual list<Buffer*>* getOutData();
 		virtual vector<Buffer*>* getErrorData();
 		virtual vector<Buffer*>* getInData();
 
Index: modules/provider-coaster-c-client/src/Buffer.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Buffer.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/Buffer.cpp	(working copy)
@@ -7,6 +7,7 @@
 
 #include "Buffer.h"
 #include <stdlib.h>
+#include <string.h>
 
 Buffer::Buffer(int plen) {
 	len = plen;
@@ -111,13 +112,19 @@
 	return b;
 }
 
+Buffer* Buffer::copy(string& s) {
+	DynamicBuffer* b = new DynamicBuffer(s.length());
+	strncpy(b->getModifiableData(), s.data(), s.length());
+	return b;
+}
+
 Buffer* Buffer::wrap(const string* s) {
 	StaticBuffer* b = new StaticBuffer(s->length());
 	b->setData(s->data());
 	return b;
 }
 
-ostream& operator<< (ostream& os, Buffer& buf) {
+template<typename cls> cls& operator<< (cls& os, Buffer& buf) {
 	const char* data = buf.getData();
 	int len = buf.getLen();
 
Index: modules/provider-coaster-c-client/src/Handler.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Handler.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/Handler.cpp	(working copy)
@@ -3,7 +3,7 @@
 #include "Logger.h"
 
 void Handler::receiveCompleted(int flags) {
-	if (flags & FLAG_ERROR != 0) {
+	if (flags & FLAG_ERROR) {
 		errorReceived();
 	}
 	else {
@@ -45,11 +45,12 @@
 }
 
 void Handler::send(CoasterChannel* channel) {
-	vector<Buffer*>* od = getOutData();
-	vector<Buffer*>::iterator i;
+	list<Buffer*>* od = getOutData();
 
-	for (i = od->begin(); i != od->end(); i++) {
-		channel->send(tag, *i, FLAG_REPLY + (i == --od->end() ? FLAG_FINAL : 0), this);
+	while (od->size() > 0) {
+		Buffer* b = od->front();
+		channel->send(tag, b, FLAG_REPLY + (od->size() == 0 ? FLAG_FINAL : 0), this);
+		od->pop_front();
 	}
 	channel->unregisterHandler(this);
 }
Index: modules/provider-coaster-c-client/src/Command.cpp
===================================================================
--- modules/provider-coaster-c-client/src/Command.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/Command.cpp	(working copy)
@@ -1,9 +1,13 @@
 #include "Command.h"
-
+#include "CmdCBCV.h"
 #include "Logger.h"
+#include "CoasterError.h"
 
+
 Command::Command(const string* pname) {
 	name = pname;
+	ferrorReceived = false;
+	freceiveCompleted = false;
 }
 
 const string* Command::getName() {
@@ -14,28 +18,46 @@
 	send(channel, NULL);
 }
 
-ostream& operator<< (ostream& os, Command* cmd) {
-	os << "Command[" << cmd->getName() << ", tag: " << cmd->getTag() << "]";
-	return os;
-}
-
-
 void Command::send(CoasterChannel* channel, CommandCallback* pcb) {
 	cb = pcb;
 	channel->registerCommand(this);
 
-	vector<Buffer*>* od = getOutData();
-	vector<Buffer*>::iterator i;
+	list<Buffer*>* od = getOutData();
 
 	channel->send(tag, Buffer::wrap(name), od->empty() ? FLAG_FINAL : 0, this);
 
-	for (i = od->begin(); i != od->end(); i++) {
-		channel->send(tag, *i, i == --od->end() ? FLAG_FINAL : 0, this);
+	while (od->size() > 0) {
+		Buffer* b = od->front();
+		channel->send(tag, b, od->size() == 1 ? FLAG_FINAL : 0, this);
+		od->pop_front();
 	}
 }
 
+void Command::execute(CoasterChannel* channel) {
+	CmdCBCV cb;
+	send(channel, &cb);
+	cb.wait();
+	if (ferrorReceived) {
+		string* msg = getErrorMessage();
+		RemoteCoasterException* detail = getErrorDetail();
+		if (msg == NULL) {
+			throw CoasterError("Command failed");
+		}
+		else if (detail == NULL) {
+			throw CoasterError("Command failed: %s", msg->c_str());
+		}
+		else {
+			throw CoasterError("Command failed: %s\n%s", msg->c_str(), detail->str().c_str());
+		}
+		delete detail;
+		delete msg;
+	}
+}
+
 void Command::receiveCompleted(int flags) {
-	if (flags & FLAG_ERROR != 0) {
+	freceiveCompleted = true;
+	if (flags & FLAG_ERROR) {
+		ferrorReceived = true;
 		errorReceived();
 	}
 	else {
@@ -45,32 +67,50 @@
 
 
 void Command::errorReceived() {
-	vector<Buffer*>* errorData = getErrorData();
 	if (cb != NULL) {
-		if (errorData == NULL) {
-			cb->errorReceived(this, NULL, NULL);
-		}
-		else if (errorData->size() == 1) {
-			string* msg = errorData->at(0)->str();
-			cb->errorReceived(this, msg, NULL);
-			delete msg;
-		}
-		else {
-			string* msg = errorData->at(0)->str();
-			string* detail = errorData->at(1)->str();
-			cb->errorReceived(this, msg, detail);
-			delete msg;
-			delete detail;
-		}
+		string* msg = getErrorMessage();
+		RemoteCoasterException* detail = getErrorDetail();
+		cb->errorReceived(this, msg, detail);
+		delete msg;
+		delete detail;
 	}
 }
 
+string* Command::getErrorMessage() {
+	vector<Buffer*>* errorData = getErrorData();
+	if (errorData != NULL && errorData->size() > 0) {
+		return errorData->at(0)->str();
+	}
+	else {
+		return NULL;
+	}
+}
+
+RemoteCoasterException* Command::getErrorDetail() {
+	vector<Buffer*>* errorData = getErrorData();
+	if (errorData != NULL && errorData->size() > 1) {
+		return new RemoteCoasterException(errorData->at(1)->getData(), errorData->at(1)->getLen());
+	}
+	else {
+		return NULL;
+	}
+}
+
+
 void Command::replyReceived() {
 	if (cb != NULL) {
 		cb->replyReceived(this);
 	}
 }
 
+bool Command::isReceiveCompleted() const {
+	return freceiveCompleted;
+}
+
+bool Command::isErrorReceived() const {
+	return ferrorReceived;
+}
+
 void Command::dataSent(Buffer* buf) {
 	delete buf;
 }
Index: modules/provider-coaster-c-client/src/JobStatus.h
===================================================================
--- modules/provider-coaster-c-client/src/JobStatus.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/JobStatus.h	(working copy)
@@ -11,6 +11,7 @@
 #include <time.h>
 #include <string>
 #include <iostream>
+#include "RemoteCoasterException.h"
 
 using namespace std;
 
@@ -31,29 +32,47 @@
 
 
 class JobStatus {
-	JobStatusCode statusCode;
-	time_t stime;
-	string* message;
-	string* exception;
-	JobStatus* prev;
+	private:
+		JobStatusCode statusCode;
+		time_t stime;
+		string* message;
+		RemoteCoasterException* exception;
+		JobStatus* prev;
 
+		void init(JobStatusCode statusCode, time_t time, const string* message, RemoteCoasterException* exception);
+
 	public:
-		JobStatus(JobStatusCode statusCode, time_t time, const string* message, const string* exception);
-		JobStatus(JobStatusCode statusCode, const string* message, const string* exception);
+		JobStatus(JobStatusCode statusCode, time_t time, const string* message, RemoteCoasterException* exception);
+		JobStatus(JobStatusCode statusCode, const string* message, RemoteCoasterException* exception);
 		JobStatus(JobStatusCode statusCode);
 		JobStatus();
 		virtual ~JobStatus();
 		JobStatusCode getStatusCode();
 		time_t getTime();
 		string* getMessage();
-		string* getException();
+		RemoteCoasterException* getException();
 		const JobStatus* getPreviousStatus();
 		void setPreviousStatus(JobStatus* prev);
 		static const char* statusCodeToStr(JobStatusCode code);
 		bool isTerminal();
 
-		friend ostream& operator<< (ostream& os, JobStatus& s);
-		friend ostream& operator<< (ostream& os, JobStatus* s);
+		template<typename cls> friend cls& operator<< (cls& os, JobStatus& s);
+		template<typename cls> friend cls& operator<< (cls& os, JobStatus* s);
 };
 
+const char* statusCodeToStr(JobStatusCode code);
+
+template<typename cls> cls& operator<< (cls& os, JobStatus& s) {
+	return os << &s;
+}
+
+template<typename cls> cls& operator<< (cls& os, JobStatus* s) {
+	os << "Status(" << statusCodeToStr(s->getStatusCode());
+	if ((s->getMessage() != NULL) && (s->getMessage()->length() != 0)) {
+		os << ", msg: " << s->getMessage();
+	}
+	os << ")";
+	return os;
+}
+
 #endif /* JOB_STATUS_H_ */
Index: modules/provider-coaster-c-client/src/Logger.h
===================================================================
--- modules/provider-coaster-c-client/src/Logger.h	(revision 3470)
+++ modules/provider-coaster-c-client/src/Logger.h	(working copy)
@@ -13,6 +13,7 @@
 #include <iostream>
 #include <fstream>
 #include <string>
+#include "Lock.h"
 
 using namespace std;
 
@@ -27,7 +28,7 @@
 		const char* strLevel;
 		char ts[TS_LEN + 1];
 		bool startOfItem;
-
+		Lock lock;
 	protected:
 		Logger(ostream& out);
 		void setLevel(Level level);
@@ -37,7 +38,7 @@
 	public:
 		virtual ~Logger();
 		Logger& operator<< (Level level);
-		Logger& operator<< (string str);
+		Logger& operator<< (string& str);
 		Logger& operator<< (const string* str);
 		Logger& operator<< (const char* str);
 		Logger& operator<< (int i);
Index: modules/provider-coaster-c-client/src/Makefile.am
===================================================================
--- modules/provider-coaster-c-client/src/Makefile.am	(revision 3470)
+++ modules/provider-coaster-c-client/src/Makefile.am	(working copy)
@@ -1,4 +1,3 @@
-
 bin_PROGRAMS = CoasterClientTest
 CoasterClientTest_SOURCES = CoasterClientTest.cpp
 CoasterClientTest_LDADD = libcoasterclient.la
@@ -8,10 +7,14 @@
 libcoasterclient_la_SOURCES = Lock.h Lock.cpp \
 	ConditionVariable.h ConditionVariable.cpp \
 	CommandCallback.h \
+	CmdCBCV.h CmdCBCV.cpp \
 	Buffer.h Buffer.cpp \
+	RemoteCoasterException.h RemoteCoasterException.cpp \
 	SerUtil.h \
 	Logger.h Logger.cpp \
+	Settings.h Settings.cpp \
 	HandlerFactory.h HandlerFactory.cpp \
+	ClientHandlerFactory.h ClientHandlerFactory.cpp \
 	ChannelCallback.h ChannelCallback.cpp \
 	CoasterCannel.h CoasterChannel.cpp \
 	CoasterClient.h CoasterClient.cpp \
@@ -22,6 +25,8 @@
 	JobStatus.h JobStatus.cpp \
 	Job.h Job.cpp \
 	JobSubmitCommand.h JobSubmitCommand.cpp \
+	ChannelConfigurationCommand.h ChannelConfigurationCommand.cpp \
+	ServiceConfigurationCommand.h ServiceConfigurationCommand.cpp \
 	StagingSetEntry.h StagingSetEntry.cpp \
 	CoasterError.h CoasterError.cpp \
 	JobStatusHandler.h JobStatusHandler.cpp \
Index: modules/provider-coaster-c-client/src/JobSubmitCommand.cpp
===================================================================
--- modules/provider-coaster-c-client/src/JobSubmitCommand.cpp	(revision 3470)
+++ modules/provider-coaster-c-client/src/JobSubmitCommand.cpp	(working copy)
@@ -1,13 +1,13 @@
 #include "JobSubmitCommand.h"
+#include "CoasterError.h"
 #include <cstring>
-#include <sstream>
 
 using namespace std;
 
-char* copyStr(const char* str);
-void add(stringstream& ss, const char* key, string* value);
-void add(stringstream& ss, const char* key, string value);
-void add(stringstream& ss, const char* key, const char* value);
+void add(string& ss, const char* key, string* value);
+void add(string& ss, const char* key, string& value);
+void add(string& ss, const char* key, const char* value);
+void add(string& ss, const char* key, const char* value, int n);
 
 string JobSubmitCommand::NAME("SUBMITJOB");
 
@@ -24,11 +24,14 @@
 	return job;
 }
 
+string* JobSubmitCommand::getRemoteId() {
+	if (!isReceiveCompleted() || isErrorReceived()) {
+		throw CoasterError("getRemoteId called before reply was received");
+	}
+	return getInData()->at(0)->str();
+}
+
 void JobSubmitCommand::serialize() {
-	addOutData(Buffer::wrap(getName()));
-
-	stringstream ss;
-
 	add(ss, "identity", job->getIdentity());
 	add(ss, "executable", job->getExecutable());
 	add(ss, "directory", job->getDirectory());
@@ -48,22 +51,14 @@
 	map<string, string>* env = job->getEnv();
 	if (env != NULL) {
 		for (map<string, string>::iterator i = env->begin(); i != env->end(); ++i) {
-			stringstream tmp;
-			tmp << i->first;
-			tmp << "=";
-			tmp << i->second;
-			add(ss, "env", tmp.str().c_str());
+			add(ss, "env", string(i->first).append("=").append(i->second));
 		}
 	}
 
 	map<string, string>* attributes = job->getAttributes();
 	if (attributes != NULL) {
 		for (map<string, string>::iterator i = attributes->begin(); i != attributes->end(); ++i) {
-			stringstream tmp;
-			tmp << i->first;
-			tmp << "=";
-			tmp << i->second;
-			add(ss, "attr", tmp.str().c_str());
+			add(ss, "attr", string(i->first).append("=").append(i->second));
 		}
 	}
 
@@ -74,33 +69,40 @@
 		add(ss, "jm", job->getJobManager());
 	}
 
-	addOutData(Buffer::wrap(ss.str()));
+	addOutData(Buffer::wrap(ss));
 }
 
-void add(stringstream& ss, const char* key, string* value) {
+void add(string& ss, const char* key, string* value) {
 	if (value != NULL) {
-		add(ss, key, value->c_str());
+		add(ss, key, value->data(), value->length());
 	}
 }
 
-void add(stringstream& ss, const char* key, string value) {
-	add(ss, key, value.c_str());
+void add(string& ss, const char* key, string& value) {
+	add(ss, key, value.data(), value.length());
 }
 
-void add(stringstream& ss, const char* key, const char* value) {
-	if (value != NULL) {
-		ss << key << "=";
+void add(string& ss, const char* key, const char* value) {
+	add(ss, key, value, -1);
+}
+
+void add(string& ss, const char* key, const char* value, int n) {
+	if (value != NULL && n != 0) {
+		ss.append(key);
+		ss.append(1, '=');
 		while (*value) {
 			char c = *value;
 			switch (c) {
 				case '\n':
 					c = 'n';
 				case '\\':
-					ss << '\\';
+					ss.append(1, '\\');
 				default:
-					ss << c;
+					ss.append(1, c);
 			}
 			value++;
+			n--;
 		}
 	}
+	ss.append(1, '\n');
 }
Index: modules/provider-coaster-c-client/Makefile.am
===================================================================
--- modules/provider-coaster-c-client/Makefile.am	(revision 3470)
+++ modules/provider-coaster-c-client/Makefile.am	(working copy)
@@ -1,6 +1,5 @@
 ACLOCAL_AMFLAGS = -I m4
 SUBDIRS = src
 EXTRA_DIST = autogen.sh
-LIBS="-pthread $LIBS"
-CXXFLAGS="$CFLAGS -pthread"
-
+LIBS = -pthread $LIBS
+AM_CXXFLAGS = -pthread