[Swift-commit] r5948 - in SwiftApps/CMTS/trajectory: . input_files

davidk at ci.uchicago.edu davidk at ci.uchicago.edu
Tue Sep 25 15:14:56 CDT 2012


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
+       1       5       2       1       3       1       4       1
+       5       6       7       5       7       8       7       9
+      10       7      10      11      10      12      13      10
+      14      13      14      15      14      16      14      17
+      18       5      18      20      19      18      20      21
+      20      22      22      23      24      22      24      25
+      24      26      27      24      27      28      29      22
+      29      31      30      29      31      32      31      33
+      33      34      35      33      35      36      37      35
+      37      38      37      39      37      40      41      35
+      41      42      41      43      41      44      45      33
+      45      47      46      45      47      48      47      49
+      49      50      51      49      51      52      51      53
+      51      54      55      49      55      57      56      55
+      57      58      57      59      59      60      59      61
+      62      59      62      64      63      62      64      65
+      64      66      66      67      68      66      68      69
+      68      70      71      68      71      72      73      71
+      73      74      73      75      73      76      77      71
+      77      78      77      79      77      80      81      66
+      81      83      82      81      83      84      83      85
+      85      86      87      85      87      88      87      89
+      90      87      90      91      90      92      93      90
+      93      94      93      95      96      93      96      97
+      96      98      99      96      99     100      99     101
+      99     102     103      85     103     105     104     103
+     105     106     105     107     107     108     109     107
+     109     110     109     111     112     109     112     113
+     112     114     115     112     115     116     115     117
+     118     115     118     119     118     120     121     118
+     121     122     121     123     121     124     125     107
+     125     127     126     125     127     128     127     129
+     129     130     131     129     131     132     131     133
+     134     131     134     135     134     136     137     134
+     137     138     139     137     139     140     139     141
+     142     129     142     144     143     142     144     145
+     144     146     146     147     148     146     148     149
+     148     150     151     148     152     153     152     151
+     154     152     154     155     156     160     156     154
+     156     157     158     151     158     159     160     158
+     160     161     162     146     162     164     163     162
+     164     165     164     166     166     167     168     166
+     168     169     168     170     171     173     171     172
+     173     168     173     177     174     171     174     175
+     174     176     176     177     177     178     179     166
+     179     181     180     179     181     182     181     183
+     183     184     185     183     185     186     185     187
+     188     185     188     189     188     190     191     188
+     191     192     191     193     194     191     194     195
+     194     196     197     194     197     198     197     199
+     197     200     201     183     201     203     202     201
+     203     204     203     205     205     206     207     205
+     207     208     207     209     207     210     211     205
+     211     213     212     211     213     214     213     215
+     215     216     217     215     217     218     219     217
+     219     220     221     217     221     222     221     223
+     221     224     225     215     225     227     226     225
+     227     228     227     229     229     230     231     229
+     231     232     231     233     234     231     234     235
+     234     236     237     234     237     238     239     237
+     239     240     239     241     242     229     242     244
+     243     242     244     245     244     246     246     247
+     248     246     248     249     248     250     251     248
+     251     252     251     253     254     251     254     255
+     254     256     257     254     257     258     257     259
+     260     257     260     261     260     262     260     263
+     264     246     264     266     265     264     266     267
+     266     268     268     269     270     268     270     271
+     272     270     272     273     272     274     272     275
+     276     270     276     277     276     278     276     279
+     280     268     280     282     281     280     282     283
+     282     284     284     285     286     284     286     287
+     286     288     289     286     289     290     291     284
+     291     293     292     291     293     294     293     295
+     295     296     297     295     297     298     297     299
+     300     297     300     301     300     302     303     300
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+   12301   12300   12302   12304   12303   12305   12307   12306   12308
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+   12319   12318   12320   12322   12321   12323   12325   12324   12326
+   12328   12327   12329   12331   12330   12332   12334   12333   12335
+   12337   12336   12338   12340   12339   12341   12343   12342   12344
+   12346   12345   12347   12349   12348   12350   12352   12351   12353
+   12355   12354   12356   12358   12357   12359   12361   12360   12362
+   12364   12363   12365   12367   12366   12368   12370   12369   12371
+   12373   12372   12374   12376   12375   12377   12379   12378   12380
+   12382   12381   12383   12385   12384   12386   12388   12387   12389
+   12391   12390   12392   12394   12393   12395   12397   12396   12398
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+   12409   12408   12410   12412   12411   12413   12415   12414   12416
+   12418   12417   12419   12421   12420   12422   12424   12423   12425
+   12427   12426   12428   12430   12429   12431   12433   12432   12434
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+
+     930 !NPHI: dihedrals
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+     298     297     300     302     299     297     295     306
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+     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
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+     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
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+     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
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+     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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+
+
+       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
+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
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+! glycine map
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+
+! glycine before proline map: use glycine map
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+
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+
+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);
+}
+




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