changeset 0:f4a1e92ca3d2 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7d8024bb5f0c425b5a2b37e389802ac250b73c60"
author chemteam
date Thu, 11 Mar 2021 19:54:32 +0000
parents
children 8740338fdff4
files macros.xml test-data/small.dcd test-data/test.dcd test-data/test.gro test-data/test.pdb test-data/test.xtc test-data/test1.dcd traj_select_and_merge.xml
diffstat 8 files changed, 3797 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Thu Mar 11 19:54:32 2021 +0000
@@ -0,0 +1,15 @@
+<macros>
+    <token name="@TOOL_VERSION@">1.9.5</token>
+    <xml name="requirements">
+        <requirements>
+            <requirement type="package" version="@TOOL_VERSION@">mdtraj</requirement>
+            <yield/>
+        </requirements>
+    </xml>
+    <xml name="citations">
+        <citations>
+            <citation type="doi">10.1016/j.bpj.2015.08.015</citation>
+            <yield/>
+        </citations>
+    </xml>
+</macros>
Binary file test-data/small.dcd has changed
Binary file test-data/test.dcd has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test.gro	Thu Mar 11 19:54:32 2021 +0000
@@ -0,0 +1,1805 @@
+Green Red Orange Magenta Azure Cyan Skyblue
+ 1802
+    1BGLC    C1    1  -0.078   0.146   0.038
+    1BGLC    H1    2  -0.078   0.140   0.149
+    1BGLC    O1    3  -0.134   0.271   0.005
+    1BGLC   HO1    4  -0.126   0.281  -0.090
+    1BGLC    C5    5   0.116   0.007   0.033
+    1BGLC    H5    6   0.115   0.003   0.145
+    1BGLC    O5    7   0.055   0.130  -0.011
+    1BGLC    C2    8  -0.164   0.034  -0.017
+    1BGLC    H2    9  -0.161   0.039  -0.129
+    1BGLC    O2   10  -0.300   0.047   0.023
+    1BGLC   HO2   11  -0.356   0.073  -0.051
+    1BGLC    C3   12  -0.107  -0.100   0.026
+    1BGLC    H3   13  -0.107  -0.103   0.137
+    1BGLC    O3   14  -0.185  -0.208  -0.022
+    1BGLC   HO3   15  -0.238  -0.241   0.052
+    1BGLC    C4   16   0.036  -0.109  -0.022
+    1BGLC    H4   17   0.037  -0.104  -0.134
+    1BGLC    O4   18   0.095  -0.232   0.016
+    1BGLC   HO4   19   0.066  -0.298  -0.049
+    1BGLC    C6   20   0.260   0.008  -0.013
+    1BGLC   H61   21   0.311  -0.086   0.018
+    1BGLC   H62   22   0.265   0.014  -0.124
+    1BGLC    O6   23   0.332   0.119   0.041
+    1BGLC   HO6   24   0.295   0.199   0.002
+    1TIP3   OH2   25  -0.133  -0.342  -0.676
+    1TIP3    H1   26  -0.148  -0.245  -0.676
+    1TIP3    H2   27  -0.208  -0.372  -0.730
+    2TIP3   OH2   28  -0.275  -0.419  -0.266
+    2TIP3    H1   29  -0.241  -0.468  -0.188
+    2TIP3    H2   30  -0.319  -0.492  -0.315
+    3TIP3   OH2   31  -1.049  -0.481  -0.164
+    3TIP3    H1   32  -1.046  -0.555  -0.101
+    3TIP3    H2   33  -0.955  -0.470  -0.187
+    4TIP3   OH2   34   0.092  -0.139  -0.466
+    4TIP3    H1   35   0.055  -0.219  -0.425
+    4TIP3    H2   36   0.149  -0.107  -0.396
+    5TIP3   OH2   37  -0.942   0.021  -0.347
+    5TIP3    H1   38  -0.960  -0.072  -0.374
+    5TIP3    H2   39  -0.873   0.006  -0.281
+    6TIP3   OH2   40  -1.301  -0.677  -0.764
+    6TIP3    H1   41  -1.275  -0.593  -0.725
+    6TIP3    H2   42  -1.384  -0.696  -0.715
+    7TIP3   OH2   43  -1.191  -0.445  -0.529
+    7TIP3    H1   44  -1.148  -0.530  -0.507
+    7TIP3    H2   45  -1.116  -0.384  -0.532
+    8TIP3   OH2   46  -0.185   0.403  -0.441
+    8TIP3    H1   47  -0.148   0.326  -0.489
+    8TIP3    H2   48  -0.232   0.364  -0.366
+    9TIP3   OH2   49  -0.389  -0.168  -0.219
+    9TIP3    H1   50  -0.357  -0.252  -0.259
+    9TIP3    H2   51  -0.318  -0.156  -0.153
+   10TIP3   OH2   52   0.472  -1.028  -0.166
+   10TIP3    H1   53   0.486  -0.956  -0.102
+   10TIP3    H2   54   0.532  -1.002  -0.238
+   11TIP3   OH2   55  -0.108  -0.743  -0.254
+   11TIP3    H1   56  -0.100  -0.840  -0.239
+   11TIP3    H2   57  -0.131  -0.742  -0.349
+   12TIP3   OH2   58  -0.759  -0.942  -0.512
+   12TIP3    H1   59  -0.757  -0.855  -0.558
+   12TIP3    H2   60  -0.802  -0.997  -0.581
+   13TIP3   OH2   61   0.010  -0.901  -0.684
+   13TIP3    H1   62   0.058  -0.925  -0.601
+   13TIP3    H2   63   0.082  -0.857  -0.734
+   14TIP3   OH2   64  -1.087  -0.689  -0.462
+   14TIP3    H1   65  -1.035  -0.748  -0.405
+   14TIP3    H2   66  -1.075  -0.732  -0.549
+   15TIP3   OH2   67  -0.650  -0.546  -0.465
+   15TIP3    H1   68  -0.561  -0.579  -0.442
+   15TIP3    H2   69  -0.682  -0.615  -0.526
+   16TIP3   OH2   70   0.498  -0.853   0.055
+   16TIP3    H1   71   0.422  -0.796   0.031
+   16TIP3    H2   72   0.505  -0.834   0.150
+   17TIP3   OH2   73  -0.915  -1.025  -0.087
+   17TIP3    H1   74  -0.947  -0.972  -0.162
+   17TIP3    H2   75  -0.982  -1.002  -0.018
+   18TIP3   OH2   76  -0.183  -0.080  -0.751
+   18TIP3    H1   77  -0.207  -0.087  -0.845
+   18TIP3    H2   78  -0.233  -0.001  -0.725
+   19TIP3   OH2   79  -0.639  -0.251  -0.125
+   19TIP3    H1   80  -0.695  -0.177  -0.091
+   19TIP3    H2   81  -0.559  -0.202  -0.156
+   20TIP3   OH2   82   0.144  -0.946  -0.459
+   20TIP3    H1   83   0.144  -1.031  -0.411
+   20TIP3    H2   84   0.184  -0.886  -0.393
+   21TIP3   OH2   85  -0.936  -0.870  -0.316
+   21TIP3    H1   86  -0.877  -0.811  -0.264
+   21TIP3    H2   87  -0.871  -0.906  -0.381
+   22TIP3   OH2   88  -0.801  -0.044  -0.032
+   22TIP3    H1   89  -0.792   0.054  -0.025
+   22TIP3    H2   90  -0.892  -0.055   0.000
+   23TIP3   OH2   91  -1.144  -0.119  -0.905
+   23TIP3    H1   92  -1.179  -0.069  -0.982
+   23TIP3    H2   93  -1.191  -0.079  -0.831
+   24TIP3   OH2   94   0.224  -1.098  -0.062
+   24TIP3    H1   95   0.157  -1.104  -0.133
+   24TIP3    H2   96   0.303  -1.077  -0.116
+   25TIP3   OH2   97  -0.550  -1.277  -0.423
+   25TIP3    H1   98  -0.518  -1.369  -0.407
+   25TIP3    H2   99  -0.627  -1.272  -0.363
+   26TIP3   OH2  100  -0.048   0.243  -0.631
+   26TIP3    H1  101  -0.005   0.156  -0.650
+   26TIP3    H2  102   0.034   0.299  -0.622
+   27TIP3   OH2  103   0.077   0.010  -0.696
+   27TIP3    H1  104   0.002  -0.037  -0.736
+   27TIP3    H2  105   0.093  -0.045  -0.617
+   28TIP3   OH2  106  -0.294  -0.422  -0.891
+   28TIP3    H1  107  -0.363  -0.357  -0.916
+   28TIP3    H2  108  -0.237  -0.420  -0.969
+   29TIP3   OH2  109  -0.291  -0.582  -1.222
+   29TIP3    H1  110  -0.219  -0.552  -1.164
+   29TIP3    H2  111  -0.243  -0.611  -1.301
+   30TIP3   OH2  112   0.408  -0.441  -0.063
+   30TIP3    H1  113   0.358  -0.359  -0.070
+   30TIP3    H2  114   0.471  -0.430  -0.138
+   31TIP3   OH2  115   0.071  -0.404  -0.845
+   31TIP3    H1  116   0.003  -0.381  -0.778
+   31TIP3    H2  117   0.137  -0.447  -0.787
+   32TIP3   OH2  118   0.031  -0.596   0.135
+   32TIP3    H1  119   0.029  -0.515   0.190
+   32TIP3    H2  120  -0.038  -0.575   0.068
+   33TIP3   OH2  121  -0.788  -0.355  -0.611
+   33TIP3    H1  122  -0.813  -0.398  -0.696
+   33TIP3    H2  123  -0.734  -0.424  -0.567
+   34TIP3   OH2  124  -0.618   0.032  -0.359
+   34TIP3    H1  125  -0.645   0.020  -0.451
+   34TIP3    H2  126  -0.550  -0.036  -0.347
+   35TIP3   OH2  127  -0.789  -0.447  -0.247
+   35TIP3    H1  128  -0.735  -0.473  -0.324
+   35TIP3    H2  129  -0.733  -0.378  -0.204
+   36TIP3   OH2  130  -0.669  -0.082   0.226
+   36TIP3    H1  131  -0.720  -0.006   0.262
+   36TIP3    H2  132  -0.699  -0.080   0.134
+   37TIP3   OH2  133  -0.068  -0.494  -1.062
+   37TIP3    H1  134  -0.016  -0.456  -0.988
+   37TIP3    H2  135  -0.023  -0.453  -1.139
+   38TIP3   OH2  136  -0.978  -0.433   0.177
+   38TIP3    H1  137  -0.964  -0.346   0.220
+   38TIP3    H2  138  -1.072  -0.426   0.154
+   39TIP3   OH2  139  -0.308   0.169  -0.713
+   39TIP3    H1  140  -0.226   0.213  -0.683
+   39TIP3    H2  141  -0.326   0.213  -0.797
+   40TIP3   OH2  142  -0.853   0.121   0.265
+   40TIP3    H1  143  -0.842   0.176   0.185
+   40TIP3    H2  144  -0.938   0.150   0.301
+   41TIP3   OH2  145   0.323  -1.275  -1.005
+   41TIP3    H1  146   0.226  -1.270  -1.017
+   41TIP3    H2  147   0.355  -1.201  -1.061
+   42TIP3   OH2  148  -0.857  -0.454  -0.863
+   42TIP3    H1  149  -0.911  -0.394  -0.919
+   42TIP3    H2  150  -0.890  -0.540  -0.890
+   43TIP3   OH2  151   0.431   0.149  -1.191
+   43TIP3    H1  152   0.453   0.242  -1.212
+   43TIP3    H2  153   0.519   0.106  -1.196
+   44TIP3   OH2  154  -1.253  -0.228   0.031
+   44TIP3    H1  155  -1.315  -0.246  -0.042
+   44TIP3    H2  156  -1.262  -0.309   0.083
+   45TIP3   OH2  157  -1.265   0.094  -0.275
+   45TIP3    H1  158  -1.187   0.062  -0.322
+   45TIP3    H2  159  -1.224   0.126  -0.191
+   46TIP3   OH2  160   0.545   0.212   0.328
+   46TIP3    H1  161   0.523   0.167   0.246
+   46TIP3    H2  162   0.454   0.224   0.364
+   47TIP3   OH2  163  -0.331   0.449  -0.855
+   47TIP3    H1  164  -0.336   0.454  -0.952
+   47TIP3    H2  165  -0.359   0.538  -0.828
+   48TIP3   OH2  166  -0.951   0.433  -0.639
+   48TIP3    H1  167  -0.937   0.389  -0.553
+   48TIP3    H2  168  -1.003   0.361  -0.683
+   49TIP3   OH2  169  -0.060   0.420  -1.144
+   49TIP3    H1  170  -0.004   0.348  -1.180
+   49TIP3    H2  171  -0.042   0.409  -1.048
+   50TIP3   OH2  172  -0.058   0.412  -0.868
+   50TIP3    H1  173  -0.155   0.419  -0.857
+   50TIP3    H2  174  -0.035   0.349  -0.798
+   51TIP3   OH2  175   0.214  -0.709   0.331
+   51TIP3    H1  176   0.150  -0.670   0.269
+   51TIP3    H2  177   0.215  -0.802   0.303
+   52TIP3   OH2  178  -1.058  -0.041   0.078
+   52TIP3    H1  179  -1.025  -0.079   0.162
+   52TIP3    H2  180  -1.129  -0.106   0.056
+   53TIP3   OH2  181  -0.801  -1.238  -0.231
+   53TIP3    H1  182  -0.871  -1.243  -0.300
+   53TIP3    H2  183  -0.835  -1.164  -0.178
+   54TIP3   OH2  184  -0.354  -1.218   0.172
+   54TIP3    H1  185  -0.335  -1.301   0.221
+   54TIP3    H2  186  -0.427  -1.247   0.114
+   55TIP3   OH2  187  -0.036  -0.867   0.149
+   55TIP3    H1  188  -0.093  -0.877   0.229
+   55TIP3    H2  189  -0.025  -0.770   0.144
+   56TIP3   OH2  190   0.046  -0.387  -1.288
+   56TIP3    H1  191  -0.020  -0.361  -1.356
+   56TIP3    H2  192   0.082  -0.299  -1.265
+   57TIP3   OH2  193  -0.339  -1.017  -1.189
+   57TIP3    H1  194  -0.391  -1.042  -1.110
+   57TIP3    H2  195  -0.412  -0.990  -1.248
+   58TIP3   OH2  196  -0.790  -0.705  -0.149
+   58TIP3    H1  197  -0.859  -0.702  -0.079
+   58TIP3    H2  198  -0.789  -0.612  -0.179
+   59TIP3   OH2  199  -0.785  -0.707  -0.648
+   59TIP3    H1  200  -0.882  -0.714  -0.659
+   59TIP3    H2  201  -0.757  -0.733  -0.738
+   60TIP3   OH2  202  -0.243  -0.671  -0.784
+   60TIP3    H1  203  -0.265  -0.580  -0.816
+   60TIP3    H2  204  -0.176  -0.699  -0.849
+   61TIP3   OH2  205  -0.312  -0.660   0.317
+   61TIP3    H1  206  -0.358  -0.735   0.359
+   61TIP3    H2  207  -0.230  -0.658   0.370
+   62TIP3   OH2  208  -0.149  -0.735  -0.526
+   62TIP3    H1  209  -0.191  -0.694  -0.605
+   62TIP3    H2  210  -0.100  -0.806  -0.572
+   63TIP3   OH2  211  -1.007  -0.696   0.019
+   63TIP3    H1  212  -1.002  -0.647   0.101
+   63TIP3    H2  213  -1.043  -0.782   0.049
+   64TIP3   OH2  214  -0.609  -0.916  -1.323
+   64TIP3    H1  215  -0.661  -0.958  -1.252
+   64TIP3    H2  216  -0.674  -0.853  -1.360
+   65TIP3   OH2  217  -1.298  -1.018  -0.632
+   65TIP3    H1  218  -1.262  -1.020  -0.541
+   65TIP3    H2  219  -1.239  -0.951  -0.670
+   66TIP3   OH2  220  -1.243  -0.876  -1.057
+   66TIP3    H1  221  -1.167  -0.827  -1.095
+   66TIP3    H2  222  -1.304  -0.871  -1.131
+   67TIP3   OH2  223  -0.173  -0.576  -0.053
+   67TIP3    H1  224  -0.139  -0.635  -0.124
+   67TIP3    H2  225  -0.242  -0.634  -0.015
+   68TIP3   OH2  226  -0.477  -0.925  -0.558
+   68TIP3    H1  227  -0.567  -0.949  -0.530
+   68TIP3    H2  228  -0.423  -0.980  -0.497
+   69TIP3   OH2  229  -1.043  -0.800  -0.708
+   69TIP3    H1  230  -1.108  -0.778  -0.777
+   69TIP3    H2  231  -1.006  -0.886  -0.738
+   70TIP3   OH2  232  -0.727  -0.794  -0.900
+   70TIP3    H1  233  -0.630  -0.794  -0.886
+   70TIP3    H2  234  -0.738  -0.740  -0.982
+   71TIP3   OH2  235  -0.130  -1.013  -0.228
+   71TIP3    H1  236  -0.180  -1.017  -0.144
+   71TIP3    H2  237  -0.192  -1.052  -0.292
+   72TIP3   OH2  238  -0.785  -0.661  -1.128
+   72TIP3    H1  239  -0.859  -0.681  -1.187
+   72TIP3    H2  240  -0.715  -0.634  -1.190
+   73TIP3   OH2  241   0.264   0.521   0.407
+   73TIP3    H1  242   0.291   0.564   0.324
+   73TIP3    H2  243   0.336   0.546   0.467
+   74TIP3   OH2  244  -0.975  -0.189   0.313
+   74TIP3    H1  245  -0.896  -0.175   0.368
+   74TIP3    H2  246  -1.046  -0.181   0.379
+   75TIP3   OH2  247  -0.407  -0.649  -0.364
+   75TIP3    H1  248  -0.352  -0.709  -0.418
+   75TIP3    H2  249  -0.441  -0.710  -0.296
+   76TIP3   OH2  250  -0.911  -1.050  -0.726
+   76TIP3    H1  251  -0.970  -1.128  -0.716
+   76TIP3    H2  252  -0.829  -1.092  -0.758
+   77TIP3   OH2  253  -0.528  -0.794  -0.160
+   77TIP3    H1  254  -0.614  -0.747  -0.148
+   77TIP3    H2  255  -0.477  -0.767  -0.082
+   78TIP3   OH2  256  -0.487  -0.230  -0.957
+   78TIP3    H1  257  -0.557  -0.277  -1.008
+   78TIP3    H2  258  -0.535  -0.211  -0.873
+   79TIP3   OH2  259  -0.071  -0.954  -1.175
+   79TIP3    H1  260  -0.166  -0.978  -1.186
+   79TIP3    H2  261  -0.077  -0.879  -1.112
+   80TIP3   OH2  262  -0.045  -0.758  -0.977
+   80TIP3    H1  263   0.043  -0.763  -0.937
+   80TIP3    H2  264  -0.044  -0.668  -1.016
+   81TIP3   OH2  265  -0.941  -0.251  -0.406
+   81TIP3    H1  266  -0.891  -0.279  -0.486
+   81TIP3    H2  267  -0.911  -0.315  -0.341
+   82TIP3   OH2  268  -0.271  -0.082  -1.009
+   82TIP3    H1  269  -0.306   0.010  -1.006
+   82TIP3    H2  270  -0.354  -0.134  -0.996
+   83TIP3   OH2  271  -1.272  -0.450   0.198
+   83TIP3    H1  272  -1.236  -0.488   0.282
+   83TIP3    H2  273  -1.347  -0.510   0.179
+   84TIP3   OH2  274  -0.523  -0.487   0.353
+   84TIP3    H1  275  -0.582  -0.511   0.280
+   84TIP3    H2  276  -0.442  -0.539   0.331
+   85TIP3   OH2  277   0.434  -0.698  -0.993
+   85TIP3    H1  278   0.398  -0.720  -1.082
+   85TIP3    H2  279   0.454  -0.604  -1.010
+   86TIP3   OH2  280   0.466  -0.137   0.269
+   86TIP3    H1  281   0.403  -0.065   0.257
+   86TIP3    H2  282   0.514  -0.139   0.184
+   87TIP3   OH2  283   0.320   0.164  -0.940
+   87TIP3    H1  284   0.253   0.096  -0.923
+   87TIP3    H2  285   0.344   0.146  -1.034
+   88TIP3   OH2  286   0.015  -0.345  -0.292
+   88TIP3    H1  287  -0.081  -0.359  -0.288
+   88TIP3    H2  288   0.044  -0.425  -0.340
+   89TIP3   OH2  289  -0.718   0.061  -0.630
+   89TIP3    H1  290  -0.690   0.085  -0.720
+   89TIP3    H2  291  -0.814   0.052  -0.640
+   90TIP3   OH2  292  -1.194  -0.447  -1.181
+   90TIP3    H1  293  -1.127  -0.400  -1.128
+   90TIP3    H2  294  -1.277  -0.414  -1.143
+   91TIP3   OH2  295  -0.626  -0.175  -0.736
+   91TIP3    H1  296  -0.644  -0.100  -0.677
+   91TIP3    H2  297  -0.683  -0.244  -0.695
+   92TIP3   OH2  298  -0.506   0.268  -0.046
+   92TIP3    H1  299  -0.442   0.331  -0.083
+   92TIP3    H2  300  -0.465   0.250   0.040
+   93TIP3   OH2  301  -0.688   0.339  -0.731
+   93TIP3    H1  302  -0.743   0.296  -0.665
+   93TIP3    H2  303  -0.600   0.328  -0.692
+   94TIP3   OH2  304   0.080  -0.111  -1.239
+   94TIP3    H1  305   0.104  -0.117  -1.143
+   94TIP3    H2  306  -0.015  -0.089  -1.235
+   95TIP3   OH2  307   0.505   0.418  -1.200
+   95TIP3    H1  308   0.568   0.484  -1.165
+   95TIP3    H2  309   0.421   0.456  -1.164
+   96TIP3   OH2  310  -1.090  -0.943   0.124
+   96TIP3    H1  311  -1.168  -0.910   0.172
+   96TIP3    H2  312  -1.072  -1.024   0.175
+   97TIP3   OH2  313   0.164  -0.180  -0.994
+   97TIP3    H1  314   0.121  -0.248  -0.939
+   97TIP3    H2  315   0.256  -0.186  -0.962
+   98TIP3   OH2  316  -1.130   0.205  -0.057
+   98TIP3    H1  317  -1.101   0.124  -0.009
+   98TIP3    H2  318  -1.108   0.273   0.009
+   99TIP3   OH2  319  -0.492   0.016  -1.308
+   99TIP3    H1  320  -0.511  -0.027  -1.393
+   99TIP3    H2  321  -0.580   0.016  -1.266
+  100TIP3   OH2  322  -0.683   0.036  -1.058
+  100TIP3    H1  323  -0.617  -0.013  -1.009
+  100TIP3    H2  324  -0.656   0.129  -1.043
+  101TIP3   OH2  325  -1.003  -0.307  -1.042
+  101TIP3    H1  326  -1.045  -0.234  -0.990
+  101TIP3    H2  327  -0.954  -0.258  -1.111
+  102TIP3   OH2  328  -0.247  -1.005   0.026
+  102TIP3    H1  329  -0.163  -0.981   0.069
+  102TIP3    H2  330  -0.279  -1.081   0.081
+  103TIP3   OH2  331  -0.122  -1.054  -0.863
+  103TIP3    H1  332  -0.128  -0.987  -0.933
+  103TIP3    H2  333  -0.080  -1.001  -0.792
+  104TIP3   OH2  334  -0.372   0.169  -1.005
+  104TIP3    H1  335  -0.456   0.220  -1.003
+  104TIP3    H2  336  -0.337   0.197  -1.092
+  105TIP3   OH2  337  -0.468  -0.825  -0.811
+  105TIP3    H1  338  -0.391  -0.765  -0.803
+  105TIP3    H2  339  -0.472  -0.858  -0.718
+  106TIP3   OH2  340  -0.359  -0.748   0.054
+  106TIP3    H1  341  -0.350  -0.724   0.148
+  106TIP3    H2  342  -0.329  -0.841   0.052
+  107TIP3   OH2  343  -0.348  -1.178  -0.761
+  107TIP3    H1  344  -0.345  -1.135  -0.674
+  107TIP3    H2  345  -0.268  -1.139  -0.802
+  108TIP3   OH2  346  -0.614   0.294  -0.995
+  108TIP3    H1  347  -0.615   0.383  -1.036
+  108TIP3    H2  348  -0.642   0.314  -0.904
+  109TIP3   OH2  349  -0.751  -1.009  -1.088
+  109TIP3    H1  350  -0.769  -0.938  -1.023
+  109TIP3    H2  351  -0.670  -1.047  -1.049
+  110TIP3   OH2  352   0.217  -0.955   0.184
+  110TIP3    H1  353   0.121  -0.937   0.173
+  110TIP3    H2  354   0.236  -0.987   0.093
+  111TIP3   OH2  355   0.089  -0.582  -0.428
+  111TIP3    H1  356   0.005  -0.629  -0.443
+  111TIP3    H2  357   0.137  -0.645  -0.370
+  112TIP3   OH2  358  -0.933   0.025  -1.172
+  112TIP3    H1  359  -0.849   0.032  -1.120
+  112TIP3    H2  360  -0.907  -0.052  -1.226
+  113TIP3   OH2  361  -1.095  -0.714  -1.229
+  113TIP3    H1  362  -1.118  -0.619  -1.221
+  113TIP3    H2  363  -1.096  -0.726  -1.326
+  114TIP3   OH2  364   0.234   0.370  -0.243
+  114TIP3    H1  365   0.217   0.437  -0.313
+  114TIP3    H2  366   0.332   0.370  -0.242
+  115TIP3   OH2  367  -1.015  -1.251  -0.408
+  115TIP3    H1  368  -1.022  -1.245  -0.505
+  115TIP3    H2  369  -1.053  -1.341  -0.396
+  116TIP3   OH2  370  -1.082   0.228  -0.753
+  116TIP3    H1  371  -1.162   0.239  -0.697
+  116TIP3    H2  372  -1.115   0.252  -0.842
+  117TIP3   OH2  373  -1.166   0.448   0.403
+  117TIP3    H1  374  -1.107   0.439   0.481
+  117TIP3    H2  375  -1.161   0.356   0.371
+  118TIP3   OH2  376  -0.335   0.235  -1.273
+  118TIP3    H1  377  -0.401   0.165  -1.291
+  118TIP3    H2  378  -0.279   0.226  -1.351
+  119TIP3   OH2  379  -0.028   0.080   0.391
+  119TIP3    H1  380  -0.098   0.030   0.438
+  119TIP3    H2  381  -0.002   0.142   0.461
+  120TIP3   OH2  382   0.111   0.223  -1.233
+  120TIP3    H1  383   0.141   0.133  -1.246
+  120TIP3    H2  384   0.168   0.273  -1.295
+  121TIP3   OH2  385  -1.196  -0.215   0.482
+  121TIP3    H1  386  -1.172  -0.309   0.476
+  121TIP3    H2  387  -1.284  -0.218   0.440
+  122TIP3   OH2  388  -0.832  -0.214  -1.257
+  122TIP3    H1  389  -0.766  -0.263  -1.204
+  122TIP3    H2  390  -0.815  -0.254  -1.346
+  123TIP3   OH2  391  -0.563  -0.223   0.436
+  123TIP3    H1  392  -0.581  -0.168   0.357
+  123TIP3    H2  393  -0.538  -0.309   0.397
+  124TIP3   OH2  394  -0.190  -0.086  -1.266
+  124TIP3    H1  395  -0.220  -0.097  -1.174
+  124TIP3    H2  396  -0.270  -0.054  -1.309
+  125TIP3   OH2  397  -1.130  -0.486   0.442
+  125TIP3    H1  398  -1.038  -0.508   0.425
+  125TIP3    H2  399  -1.134  -0.485   0.540
+  126TIP3   OH2  400  -0.674  -0.376  -1.091
+  126TIP3    H1  401  -0.725  -0.431  -1.030
+  126TIP3    H2  402  -0.629  -0.443  -1.147
+  127TIP3   OH2  403  -0.748  -0.590   0.170
+  127TIP3    H1  404  -0.823  -0.526   0.169
+  127TIP3    H2  405  -0.685  -0.545   0.108
+  128TIP3   OH2  406  -0.562  -0.564  -1.257
+  128TIP3    H1  407  -0.566  -0.607  -1.344
+  128TIP3    H2  408  -0.465  -0.566  -1.239
+  129TIP3   OH2  409  -0.219  -0.309   0.510
+  129TIP3    H1  410  -0.143  -0.363   0.488
+  129TIP3    H2  411  -0.279  -0.374   0.550
+  130TIP3   OH2  412  -0.687  -0.843   0.249
+  130TIP3    H1  413  -0.680  -0.896   0.167
+  130TIP3    H2  414  -0.709  -0.754   0.213
+  131TIP3   OH2  415  -0.662  -0.978   0.006
+  131TIP3    H1  416  -0.615  -0.928  -0.064
+  131TIP3    H2  417  -0.752  -0.987  -0.032
+  132TIP3   OH2  418  -0.558  -0.466   0.025
+  132TIP3    H1  419  -0.465  -0.473   0.003
+  132TIP3    H2  420  -0.586  -0.386  -0.024
+  133TIP3   OH2  421  -0.094  -0.678   0.496
+  133TIP3    H1  422  -0.058  -0.767   0.483
+  133TIP3    H2  423  -0.015  -0.627   0.522
+  134TIP3   OH2  424   0.064  -0.379   0.305
+  134TIP3    H1  425   0.044  -0.297   0.257
+  134TIP3    H2  426   0.163  -0.375   0.305
+  135TIP3   OH2  427  -0.846  -0.779   0.479
+  135TIP3    H1  428  -0.928  -0.830   0.468
+  135TIP3    H2  429  -0.803  -0.790   0.391
+  136TIP3   OH2  430  -0.589  -1.242   0.018
+  136TIP3    H1  431  -0.604  -1.146   0.026
+  136TIP3    H2  432  -0.614  -1.257  -0.074
+  137TIP3   OH2  433  -0.459  -0.874   0.405
+  137TIP3    H1  434  -0.503  -0.893   0.490
+  137TIP3    H2  435  -0.538  -0.867   0.347
+  138TIP3   OH2  436  -0.186  -0.928   0.361
+  138TIP3    H1  437  -0.281  -0.932   0.386
+  138TIP3    H2  438  -0.145  -0.994   0.421
+  139TIP3   OH2  439  -0.035  -1.084   0.535
+  139TIP3    H1  440  -0.070  -1.172   0.552
+  139TIP3    H2  441  -0.059  -1.035   0.617
+  140TIP3   OH2  442  -1.054  -0.954   0.462
+  140TIP3    H1  443  -1.053  -1.031   0.401
+  140TIP3    H2  444  -1.042  -1.000   0.548
+  141TIP3   OH2  445  -0.504  -1.161   0.491
+  141TIP3    H1  446  -0.479  -1.149   0.399
+  141TIP3    H2  447  -0.568  -1.088   0.506
+  142TIP3   OH2  448  -0.586   0.554  -1.080
+  142TIP3    H1  449  -0.491   0.537  -1.099
+  142TIP3    H2  450  -0.608   0.614  -1.152
+  143TIP3   OH2  451  -1.211  -0.010  -1.149
+  143TIP3    H1  452  -1.117   0.017  -1.155
+  143TIP3    H2  453  -1.224  -0.045  -1.238
+  144TIP3   OH2  454  -1.244   0.306  -0.531
+  144TIP3    H1  455  -1.336   0.287  -0.506
+  144TIP3    H2  456  -1.204   0.320  -0.443
+  145TIP3   OH2  457   0.504   0.403  -0.214
+  145TIP3    H1  458   0.517   0.469  -0.144
+  145TIP3    H2  459   0.592   0.404  -0.257
+  146TIP3   OH2  460   0.291  -0.085   0.558
+  146TIP3    H1  461   0.202  -0.066   0.594
+  146TIP3    H2  462   0.341  -0.010   0.596
+  147TIP3   OH2  463   0.428  -0.242  -0.904
+  147TIP3    H1  464   0.501  -0.178  -0.899
+  147TIP3    H2  465   0.447  -0.300  -0.827
+  148TIP3   OH2  466   0.484  -0.445  -0.719
+  148TIP3    H1  467   0.397  -0.479  -0.688
+  148TIP3    H2  468   0.533  -0.431  -0.635
+  149TIP3   OH2  469   0.483  -0.150  -0.200
+  149TIP3    H1  470   0.521  -0.226  -0.250
+  149TIP3    H2  471   0.514  -0.073  -0.252
+  150TIP3   OH2  472   0.475  -0.440  -1.084
+  150TIP3    H1  473   0.407  -0.420  -1.149
+  150TIP3    H2  474   0.458  -0.369  -1.018
+  151TIP3   OH2  475   0.340  -0.726  -1.243
+  151TIP3    H1  476   0.321  -0.669  -1.319
+  151TIP3    H2  477   0.287  -0.806  -1.265
+  152TIP3   OH2  478   0.230  -0.553  -0.666
+  152TIP3    H1  479   0.218  -0.644  -0.696
+  152TIP3    H2  480   0.184  -0.554  -0.579
+  153TIP3   OH2  481  -1.283  -0.390  -0.272
+  153TIP3    H1  482  -1.257  -0.380  -0.365
+  153TIP3    H2  483  -1.196  -0.403  -0.228
+  154TIP3   OH2  484   0.333  -0.370   0.313
+  154TIP3    H1  485   0.393  -0.443   0.287
+  154TIP3    H2  486   0.387  -0.290   0.292
+  155TIP3   OH2  487   0.463  -0.606   0.279
+  155TIP3    H1  488   0.374  -0.642   0.299
+  155TIP3    H2  489   0.519  -0.680   0.311
+  156TIP3   OH2  490   0.176  -0.943  -1.290
+  156TIP3    H1  491   0.233  -1.012  -1.251
+  156TIP3    H2  492   0.092  -0.956  -1.241
+  157TIP3   OH2  493   0.213  -0.796  -0.841
+  157TIP3    H1  494   0.248  -0.888  -0.831
+  157TIP3    H2  495   0.288  -0.756  -0.890
+  158TIP3   OH2  496   0.251  -0.759  -0.282
+  158TIP3    H1  497   0.348  -0.751  -0.297
+  158TIP3    H2  498   0.248  -0.745  -0.186
+  159TIP3   OH2  499   0.287  -0.683  -0.012
+  159TIP3    H1  500   0.203  -0.656   0.030
+  159TIP3    H2  501   0.331  -0.595  -0.026
+  160TIP3   OH2  502  -1.271  -0.870   0.322
+  160TIP3    H1  503  -1.195  -0.890   0.381
+  160TIP3    H2  504  -1.344  -0.893   0.382
+  161TIP3   OH2  505   0.576  -1.222   0.494
+  161TIP3    H1  506   0.534  -1.308   0.472
+  161TIP3    H2  507   0.525  -1.162   0.435
+  162TIP3   OH2  508   0.294  -1.060  -0.804
+  162TIP3    H1  509   0.300  -1.103  -0.717
+  162TIP3    H2  510   0.266  -1.133  -0.860
+  163TIP3   OH2  511  -1.163  -1.017  -0.397
+  163TIP3    H1  512  -1.118  -1.102  -0.383
+  163TIP3    H2  513  -1.102  -0.956  -0.354
+  164TIP3   OH2  514  -1.330  -0.655  -0.324
+  164TIP3    H1  515  -1.242  -0.678  -0.359
+  164TIP3    H2  516  -1.314  -0.564  -0.291
+  165TIP3   OH2  517   0.434  -1.071   0.319
+  165TIP3    H1  518   0.350  -1.023   0.306
+  165TIP3    H2  519   0.425  -1.136   0.247
+  166TIP3   OH2  520   0.410  -1.065  -1.151
+  166TIP3    H1  521   0.436  -1.086  -1.243
+  166TIP3    H2  522   0.490  -1.019  -1.119
+  167TIP3   OH2  523  -1.336  -1.101  -0.930
+  167TIP3    H1  524  -1.335  -1.084  -0.835
+  167TIP3    H2  525  -1.283  -1.026  -0.966
+  168TIP3   OH2  526   0.162   0.413  -0.644
+  168TIP3    H1  527   0.235   0.415  -0.709
+  168TIP3    H2  528   0.198   0.466  -0.571
+  169TIP3   OH2  529  -1.126   0.178   0.368
+  169TIP3    H1  530  -1.186   0.115   0.326
+  169TIP3    H2  531  -1.150   0.166   0.462
+  170TIP3   OH2  532  -0.778   0.230   0.012
+  170TIP3    H1  533  -0.802   0.324  -0.005
+  170TIP3    H2  534  -0.680   0.237   0.004
+  171TIP3   OH2  535  -0.419   0.380   0.299
+  171TIP3    H1  536  -0.399   0.318   0.373
+  171TIP3    H2  537  -0.330   0.416   0.282
+  172TIP3   OH2  538  -0.173   0.491   0.238
+  172TIP3    H1  539  -0.120   0.422   0.196
+  172TIP3    H2  540  -0.116   0.517   0.314
+  173TIP3   OH2  541   0.371  -1.247   0.119
+  173TIP3    H1  542   0.309  -1.196   0.063
+  173TIP3    H2  543   0.317  -1.325   0.141
+  174TIP3   OH2  544  -1.107   0.526   0.048
+  174TIP3    H1  545  -1.202   0.546   0.037
+  174TIP3    H2  546  -1.087   0.580   0.127
+  175TIP3   OH2  547  -0.838   0.495  -0.041
+  175TIP3    H1  548  -0.932   0.509  -0.016
+  175TIP3    H2  549  -0.833   0.543  -0.126
+  176TIP3   OH2  550  -0.349   0.457  -0.176
+  176TIP3    H1  551  -0.400   0.518  -0.229
+  176TIP3    H2  552  -0.322   0.515  -0.101
+  177TIP3   OH2  553   0.166   0.484  -0.007
+  177TIP3    H1  554   0.122   0.558  -0.050
+  177TIP3    H2  555   0.180   0.424  -0.083
+  178TIP3   OH2  556  -1.112   0.371  -0.287
+  178TIP3    H1  557  -1.122   0.322  -0.202
+  178TIP3    H2  558  -1.027   0.336  -0.319
+  179TIP3   OH2  559  -0.886   0.282  -0.419
+  179TIP3    H1  560  -0.904   0.186  -0.403
+  179TIP3    H2  561  -0.800   0.292  -0.373
+  180TIP3   OH2  562  -0.641   0.296  -0.298
+  180TIP3    H1  563  -0.624   0.201  -0.321
+  180TIP3    H2  564  -0.607   0.296  -0.207
+  181TIP3   OH2  565  -0.317  -1.116  -0.428
+  181TIP3    H1  566  -0.388  -1.183  -0.418
+  181TIP3    H2  567  -0.241  -1.170  -0.460
+  182TIP3   OH2  568   0.198  -1.194  -0.357
+  182TIP3    H1  569   0.265  -1.195  -0.428
+  182TIP3    H2  570   0.159  -1.283  -0.369
+  183TIP3   OH2  571   0.369  -1.225  -0.577
+  183TIP3    H1  572   0.433  -1.298  -0.576
+  183TIP3    H2  573   0.432  -1.148  -0.574
+  184TIP3   OH2  574  -1.077  -1.273  -0.678
+  184TIP3    H1  575  -1.174  -1.283  -0.669
+  184TIP3    H2  576  -1.055  -1.357  -0.723
+  185TIP3   OH2  577  -1.214  -1.279  -1.125
+  185TIP3    H1  578  -1.135  -1.224  -1.144
+  185TIP3    H2  579  -1.253  -1.230  -1.050
+  186TIP3   OH2  580  -0.628  -1.198  -0.683
+  186TIP3    H1  581  -0.539  -1.215  -0.716
+  186TIP3    H2  582  -0.618  -1.229  -0.591
+  187TIP3   OH2  583  -0.098  -1.252  -0.523
+  187TIP3    H1  584  -0.033  -1.229  -0.591
+  187TIP3    H2  585  -0.047  -1.314  -0.470
+  188TIP3   OH2  586   0.055  -1.253  -0.947
+  188TIP3    H1  587  -0.009  -1.181  -0.932
+  188TIP3    H2  588   0.070  -1.287  -0.856
+  189TIP3   OH2  589  -1.160   0.347  -0.992
+  189TIP3    H1  590  -1.251   0.314  -1.004
+  189TIP3    H2  591  -1.175   0.443  -0.999
+  190TIP3   OH2  592  -0.994  -1.126  -1.186
+  190TIP3    H1  593  -0.976  -1.101  -1.277
+  190TIP3    H2  594  -0.914  -1.094  -1.141
+  191TIP3   OH2  595  -0.501  -1.049  -0.966
+  191TIP3    H1  596  -0.472  -1.112  -0.897
+  191TIP3    H2  597  -0.491  -0.964  -0.917
+  192TIP3   OH2  598  -0.329   0.468  -1.129
+  192TIP3    H1  599  -0.231   0.475  -1.138
+  192TIP3    H2  600  -0.342   0.392  -1.190
+  193TIP3   OH2  601   0.364   0.411  -0.839
+  193TIP3    H1  602   0.349   0.318  -0.870
+  193TIP3    H2  603   0.348   0.460  -0.922
+  194TIP3   OH2  604  -1.047  -1.173   0.300
+  194TIP3    H1  605  -1.115  -1.239   0.284
+  194TIP3    H2  606  -0.983  -1.223   0.357
+  195TIP3   OH2  607  -0.867  -1.313   0.461
+  195TIP3    H1  608  -0.772  -1.311   0.482
+  195TIP3    H2  609  -0.884  -1.409   0.472
+  196TIP3   OH2  610  -0.988   0.297  -1.221
+  196TIP3    H1  611  -1.042   0.310  -1.141
+  196TIP3    H2  612  -0.958   0.205  -1.210
+  197TIP3   OH2  613   0.278   0.248   0.376
+  197TIP3    H1  614   0.203   0.218   0.323
+  197TIP3    H2  615   0.260   0.344   0.385
+  198TIP3   OH2  616   0.827  -0.485  -0.156
+  198TIP3    H1  617   0.835  -0.549  -0.083
+  198TIP3    H2  618   0.921  -0.469  -0.178
+  199TIP3   OH2  619   0.947  -0.028  -0.340
+  199TIP3    H1  620   0.910  -0.114  -0.365
+  199TIP3    H2  621   1.042  -0.051  -0.328
+  200TIP3   OH2  622   0.631  -0.674  -0.793
+  200TIP3    H1  623   0.601  -0.586  -0.766
+  200TIP3    H2  624   0.558  -0.698  -0.853
+  201TIP3   OH2  625   0.682  -0.434  -0.513
+  201TIP3    H1  626   0.715  -0.525  -0.498
+  201TIP3    H2  627   0.763  -0.381  -0.496
+  202TIP3   OH2  628   1.069  -0.974  -0.518
+  202TIP3    H1  629   1.127  -0.909  -0.560
+  202TIP3    H2  630   1.024  -1.012  -0.595
+  203TIP3   OH2  631   0.756  -0.695  -0.451
+  203TIP3    H1  632   0.816  -0.744  -0.391
+  203TIP3    H2  633   0.791  -0.724  -0.538
+  204TIP3   OH2  634   1.179  -0.550  -0.479
+  204TIP3    H1  635   1.250  -0.593  -0.425
+  204TIP3    H2  636   1.162  -0.622  -0.543
+  205TIP3   OH2  637   0.965  -1.021  -0.085
+  205TIP3    H1  638   0.935  -0.967  -0.161
+  205TIP3    H2  639   0.895  -0.998  -0.019
+  206TIP3   OH2  640   1.200  -0.242  -0.118
+  206TIP3    H1  641   1.160  -0.170  -0.065
+  206TIP3    H2  642   1.222  -0.193  -0.200
+  207TIP3   OH2  643   0.927  -0.870  -0.313
+  207TIP3    H1  644   0.993  -0.818  -0.263
+  207TIP3    H2  645   0.984  -0.912  -0.382
+  208TIP3   OH2  646   1.082  -0.038   0.014
+  208TIP3    H1  647   1.089   0.058  -0.006
+  208TIP3    H2  648   0.986  -0.044   0.034
+  209TIP3   OH2  649   0.656  -0.077  -0.922
+  209TIP3    H1  650   0.650  -0.029  -1.007
+  209TIP3    H2  651   0.677  -0.004  -0.859
+  210TIP3   OH2  652   1.103  -0.328  -0.624
+  210TIP3    H1  653   1.086  -0.359  -0.715
+  210TIP3    H2  654   1.145  -0.407  -0.582
+  211TIP3   OH2  655   1.224  -0.074  -0.332
+  211TIP3    H1  656   1.246  -0.104  -0.422
+  211TIP3    H2  657   1.302  -0.016  -0.314
+  212TIP3   OH2  658   1.089  -0.460  -0.230
+  212TIP3    H1  659   1.137  -0.475  -0.315
+  212TIP3    H2  660   1.143  -0.387  -0.191
+  213TIP3   OH2  661   1.220  -0.021   0.252
+  213TIP3    H1  662   1.161   0.053   0.278
+  213TIP3    H2  663   1.186  -0.036   0.161
+  214TIP3   OH2  664   0.924  -0.440   0.200
+  214TIP3    H1  665   0.930  -0.349   0.236
+  214TIP3    H2  666   0.834  -0.436   0.161
+  215TIP3   OH2  667   1.033   0.176   0.287
+  215TIP3    H1  668   1.019   0.198   0.193
+  215TIP3    H2  669   0.942   0.150   0.317
+  216TIP3   OH2  670   1.024  -0.422  -0.878
+  216TIP3    H1  671   0.965  -0.356  -0.921
+  216TIP3    H2  672   0.968  -0.501  -0.880
+  217TIP3   OH2  673   0.607  -0.181   0.043
+  217TIP3    H1  674   0.564  -0.176  -0.045
+  217TIP3    H2  675   0.623  -0.278   0.053
+  218TIP3   OH2  676   0.604   0.083  -0.296
+  218TIP3    H1  677   0.698   0.072  -0.281
+  218TIP3    H2  678   0.579   0.143  -0.224
+  219TIP3   OH2  679   0.899   0.336  -0.665
+  219TIP3    H1  680   0.920   0.300  -0.576
+  219TIP3    H2  681   0.837   0.268  -0.698
+  220TIP3   OH2  682   0.822  -0.022   0.100
+  220TIP3    H1  683   0.845  -0.062   0.187
+  220TIP3    H2  684   0.743  -0.076   0.077
+  221TIP3   OH2  685   1.058  -1.247  -0.213
+  221TIP3    H1  686   1.002  -1.240  -0.293
+  221TIP3    H2  687   1.028  -1.166  -0.165
+  222TIP3   OH2  688   1.076  -0.726  -0.138
+  222TIP3    H1  689   1.009  -0.710  -0.068
+  222TIP3    H2  690   1.093  -0.636  -0.172
+  223TIP3   OH2  691   1.132  -0.744  -0.670
+  223TIP3    H1  692   1.034  -0.743  -0.666
+  223TIP3    H2  693   1.144  -0.776  -0.762
+  224TIP3   OH2  694   0.870  -0.685   0.036
+  224TIP3    H1  695   0.878  -0.652   0.127
+  224TIP3    H2  696   0.832  -0.775   0.051
+  225TIP3   OH2  697   1.216  -0.886  -1.264
+  225TIP3    H1  698   1.187  -0.960  -1.207
+  225TIP3    H2  699   1.158  -0.896  -1.340
+  226TIP3   OH2  700   0.544  -1.023  -0.578
+  226TIP3    H1  701   0.591  -1.014  -0.493
+  226TIP3    H2  702   0.579  -0.950  -0.629
+  227TIP3   OH2  703   0.613  -0.912  -1.038
+  227TIP3    H1  704   0.684  -0.870  -1.091
+  227TIP3    H2  705   0.557  -0.835  -1.019
+  228TIP3   OH2  706   0.861  -0.781  -0.688
+  228TIP3    H1  707   0.783  -0.749  -0.740
+  228TIP3    H2  708   0.867  -0.875  -0.715
+  229TIP3   OH2  709   1.191  -0.790  -0.931
+  229TIP3    H1  710   1.287  -0.771  -0.923
+  229TIP3    H2  711   1.166  -0.729  -1.003
+  230TIP3   OH2  712   1.114  -0.652  -1.158
+  230TIP3    H1  713   1.023  -0.657  -1.189
+  230TIP3    H2  714   1.158  -0.720  -1.214
+  231TIP3   OH2  715   0.899  -0.195   0.331
+  231TIP3    H1  716   0.964  -0.203   0.403
+  231TIP3    H2  717   0.819  -0.171   0.381
+  232TIP3   OH2  718   0.930  -1.043  -0.752
+  232TIP3    H1  719   0.890  -1.129  -0.728
+  232TIP3    H2  720   0.965  -1.062  -0.840
+  233TIP3   OH2  721   0.910  -0.300  -0.426
+  233TIP3    H1  722   0.975  -0.301  -0.499
+  233TIP3    H2  723   0.956  -0.350  -0.357
+  234TIP3   OH2  724   0.650  -0.444   0.135
+  234TIP3    H1  725   0.634  -0.473   0.227
+  234TIP3    H2  726   0.577  -0.490   0.091
+  235TIP3   OH2  727   1.152   0.102  -0.684
+  235TIP3    H1  728   1.161   0.186  -0.732
+  235TIP3    H2  729   1.068   0.114  -0.639
+  236TIP3   OH2  730   0.743  -0.476  -1.154
+  236TIP3    H1  731   0.789  -0.403  -1.108
+  236TIP3    H2  732   0.653  -0.467  -1.116
+  237TIP3   OH2  733   1.286  -0.120  -0.592
+  237TIP3    H1  734   1.239  -0.041  -0.627
+  237TIP3    H2  735   1.222  -0.192  -0.612
+  238TIP3   OH2  736   1.148   0.370  -0.777
+  238TIP3    H1  737   1.056   0.372  -0.746
+  238TIP3    H2  738   1.186   0.446  -0.728
+  239TIP3   OH2  739   0.762  -0.941   0.080
+  239TIP3    H1  740   0.667  -0.922   0.066
+  239TIP3    H2  741   0.759  -1.009   0.150
+  240TIP3   OH2  742   0.766   0.218  -0.074
+  240TIP3    H1  743   0.789   0.136  -0.027
+  240TIP3    H2  744   0.771   0.284  -0.003
+  241TIP3   OH2  745   1.332   0.106  -1.395
+  241TIP3    H1  746   1.316   0.010  -1.396
+  241TIP3    H2  747   1.316   0.129  -1.302
+  242TIP3   OH2  748   1.208   0.054  -1.094
+  242TIP3    H1  749   1.296   0.013  -1.087
+  242TIP3    H2  750   1.226   0.143  -1.057
+  243TIP3   OH2  751   0.849  -0.256  -1.009
+  243TIP3    H1  752   0.779  -0.203  -0.964
+  243TIP3    H2  753   0.897  -0.184  -1.055
+  244TIP3   OH2  754   1.270   0.307  -1.016
+  244TIP3    H1  755   1.255   0.382  -1.077
+  244TIP3    H2  756   1.221   0.336  -0.935
+  245TIP3   OH2  757   1.119  -1.034  -1.043
+  245TIP3    H1  758   1.129  -0.950  -0.994
+  245TIP3    H2  759   1.198  -1.082  -1.010
+  246TIP3   OH2  760   0.944  -0.016  -1.145
+  246TIP3    H1  761   1.029   0.022  -1.114
+  246TIP3    H2  762   0.980  -0.087  -1.202
+  247TIP3   OH2  763   0.777  -0.753  -1.204
+  247TIP3    H1  764   0.772  -0.656  -1.195
+  247TIP3    H2  765   0.794  -0.764  -1.299
+  248TIP3   OH2  766   0.849  -1.237  -0.408
+  248TIP3    H1  767   0.854  -1.244  -0.505
+  248TIP3    H2  768   0.808  -1.324  -0.388
+  249TIP3   OH2  769   0.711   0.155  -0.768
+  249TIP3    H1  770   0.649   0.194  -0.704
+  249TIP3    H2  771   0.700   0.216  -0.846
+  250TIP3   OH2  772   0.684   0.449   0.388
+  250TIP3    H1  773   0.743   0.412   0.458
+  250TIP3    H2  774   0.638   0.367   0.359
+  251TIP3   OH2  775   1.104   0.309   0.517
+  251TIP3    H1  776   1.182   0.256   0.542
+  251TIP3    H2  777   1.085   0.269   0.430
+  252TIP3   OH2  778   0.652  -0.189   0.466
+  252TIP3    H1  779   0.661  -0.286   0.452
+  252TIP3    H2  780   0.579  -0.168   0.404
+  253TIP3   OH2  781   1.067  -0.230  -1.250
+  253TIP3    H1  782   1.120  -0.290  -1.195
+  253TIP3    H2  783   1.135  -0.204  -1.317
+  254TIP3   OH2  784   1.271  -0.263   0.355
+  254TIP3    H1  785   1.251  -0.181   0.304
+  254TIP3    H2  786   1.310  -0.320   0.287
+  255TIP3   OH2  787   0.726  -0.451   0.428
+  255TIP3    H1  788   0.816  -0.461   0.394
+  255TIP3    H2  789   0.739  -0.465   0.524
+  256TIP3   OH2  790   1.215  -0.406  -1.089
+  256TIP3    H1  791   1.167  -0.400  -1.004
+  256TIP3    H2  792   1.189  -0.496  -1.118
+  257TIP3   OH2  793   1.174  -0.550   0.130
+  257TIP3    H1  794   1.089  -0.509   0.156
+  257TIP3    H2  795   1.178  -0.529   0.036
+  258TIP3   OH2  796   1.117  -0.807   0.221
+  258TIP3    H1  797   1.163  -0.869   0.162
+  258TIP3    H2  798   1.153  -0.722   0.189
+  259TIP3   OH2  799   1.217  -0.956  -0.001
+  259TIP3    H1  800   1.239  -0.888  -0.067
+  259TIP3    H2  801   1.125  -0.977  -0.027
+  260TIP3   OH2  802   1.033  -0.782   0.475
+  260TIP3    H1  803   0.952  -0.836   0.466
+  260TIP3    H2  804   1.064  -0.781   0.382
+  261TIP3   OH2  805   1.256  -1.235  -0.006
+  261TIP3    H1  806   1.270  -1.139   0.002
+  261TIP3    H2  807   1.206  -1.240  -0.089
+  262TIP3   OH2  808   0.808  -0.946   0.469
+  262TIP3    H1  809   0.807  -1.020   0.403
+  262TIP3    H2  810   0.830  -0.997   0.550
+  263TIP3   OH2  811   1.286   0.537  -1.173
+  263TIP3    H1  812   1.368   0.567  -1.127
+  263TIP3    H2  813   1.230   0.614  -1.165
+  264TIP3   OH2  814   0.678   0.020  -1.188
+  264TIP3    H1  815   0.775   0.023  -1.173
+  264TIP3    H2  816   0.673  -0.035  -1.266
+  265TIP3   OH2  817   0.556   0.493  -0.664
+  265TIP3    H1  818   0.494   0.464  -0.734
+  265TIP3    H2  819   0.567   0.409  -0.614
+  266TIP3   OH2  820   0.612   0.262  -0.525
+  266TIP3    H1  821   0.581   0.181  -0.480
+  266TIP3    H2  822   0.657   0.306  -0.451
+  267TIP3   OH2  823   0.595  -0.396  -0.257
+  267TIP3    H1  824   0.616  -0.407  -0.352
+  267TIP3    H2  825   0.682  -0.420  -0.218
+  268TIP3   OH2  826   0.584  -0.841   0.339
+  268TIP3    H1  827   0.666  -0.866   0.384
+  268TIP3    H2  828   0.531  -0.923   0.349
+  269TIP3   OH2  829   0.693  -1.015  -0.350
+  269TIP3    H1  830   0.742  -1.100  -0.364
+  269TIP3    H2  831   0.769  -0.956  -0.332
+  270TIP3   OH2  832   0.525  -0.722  -0.296
+  270TIP3    H1  833   0.597  -0.724  -0.362
+  270TIP3    H2  834   0.557  -0.654  -0.236
+  271TIP3   OH2  835   0.572  -1.143  -0.887
+  271TIP3    H1  836   0.483  -1.120  -0.854
+  271TIP3    H2  837   0.599  -1.057  -0.926
+  272TIP3   OH2  838   0.533  -1.288  -0.101
+  272TIP3    H1  839   0.506  -1.278  -0.009
+  272TIP3    H2  840   0.519  -1.197  -0.136
+  273TIP3   OH2  841   0.793   0.114   0.403
+  273TIP3    H1  842   0.701   0.140   0.380
+  273TIP3    H2  843   0.789   0.117   0.500
+  274TIP3   OH2  844   1.109   0.234   0.017
+  274TIP3    H1  845   1.084   0.322  -0.017
+  274TIP3    H2  846   1.199   0.251   0.045
+  275TIP3   OH2  847   0.815   0.537   0.032
+  275TIP3    H1  848   0.728   0.565  -0.004
+  275TIP3    H2  849   0.817   0.587   0.115
+  276TIP3   OH2  850   1.077   0.495  -0.052
+  276TIP3    H1  851   0.985   0.514  -0.022
+  276TIP3    H2  852   1.077   0.544  -0.137
+  277TIP3   OH2  853   0.763   0.367  -0.310
+  277TIP3    H1  854   0.770   0.323  -0.222
+  277TIP3    H2  855   0.841   0.327  -0.354
+  278TIP3   OH2  856   0.972   0.232  -0.423
+  278TIP3    H1  857   0.961   0.139  -0.392
+  278TIP3    H2  858   1.064   0.250  -0.394
+  279TIP3   OH2  859   1.232   0.278  -0.335
+  279TIP3    H1  860   1.291   0.205  -0.306
+  279TIP3    H2  861   1.247   0.344  -0.266
+  280TIP3   OH2  862   0.845  -1.293  -0.678
+  280TIP3    H1  863   0.763  -1.328  -0.720
+  280TIP3    H2  864   0.902  -1.372  -0.684
+  281TIP3   OH2  865   0.678  -1.292  -1.105
+  281TIP3    H1  866   0.752  -1.231  -1.126
+  281TIP3    H2  867   0.630  -1.238  -1.039
+  282TIP3   OH2  868   1.315  -1.275  -0.623
+  282TIP3    H1  869   1.334  -1.178  -0.621
+  282TIP3    H2  870   1.235  -1.280  -0.570
+  283TIP3   OH2  871   0.678   0.326  -0.975
+  283TIP3    H1  872   0.610   0.307  -1.041
+  283TIP3    H2  873   0.678   0.423  -0.978
+  284TIP3   OH2  874   0.885  -1.129  -1.160
+  284TIP3    H1  875   0.907  -1.128  -1.253
+  284TIP3    H2  876   0.968  -1.098  -1.117
+  285TIP3   OH2  877   0.804  -1.163   0.301
+  285TIP3    H1  878   0.729  -1.216   0.329
+  285TIP3    H2  879   0.877  -1.209   0.347
+  286TIP3   OH2  880   0.994  -1.296   0.460
+  286TIP3    H1  881   1.087  -1.294   0.435
+  286TIP3    H2  882   0.980  -1.393   0.465
+  287TIP3   OH2  883   0.862   0.356  -1.216
+  287TIP3    H1  884   0.822   0.432  -1.170
+  287TIP3    H2  885   0.863   0.290  -1.145
+  288TIP3   OH2  886  -1.337   1.202  -0.767
+  288TIP3    H1  887  -1.369   1.284  -0.721
+  288TIP3    H2  888  -1.360   1.134  -0.701
+  289TIP3   OH2  889   0.475   0.844  -0.161
+  289TIP3    H1  890   0.495   0.922  -0.104
+  289TIP3    H2  891   0.534   0.862  -0.237
+  290TIP3   OH2  892  -0.137   1.134  -0.264
+  290TIP3    H1  893  -0.118   1.039  -0.255
+  290TIP3    H2  894  -0.140   1.142  -0.361
+  291TIP3   OH2  895  -0.728   0.950  -0.501
+  291TIP3    H1  896  -0.748   1.036  -0.546
+  291TIP3    H2  897  -0.785   0.890  -0.550
+  292TIP3   OH2  898   0.001   0.955  -0.694
+  292TIP3    H1  899   0.043   0.933  -0.608
+  292TIP3    H2  900   0.073   1.002  -0.740
+  293TIP3   OH2  901  -1.104   1.190  -0.435
+  293TIP3    H1  902  -1.039   1.128  -0.394
+  293TIP3    H2  903  -1.109   1.156  -0.525
+  294TIP3   OH2  904   0.510   1.025   0.042
+  294TIP3    H1  905   0.437   1.086   0.019
+  294TIP3    H2  906   0.526   1.049   0.135
+  295TIP3   OH2  907  -0.920   0.849  -0.102
+  295TIP3    H1  908  -0.942   0.924  -0.161
+  295TIP3    H2  909  -0.989   0.858  -0.033
+  296TIP3   OH2  910   0.094   0.937  -0.440
+  296TIP3    H1  911   0.033   0.902  -0.371
+  296TIP3    H2  912   0.164   0.978  -0.385
+  297TIP3   OH2  913  -0.911   1.036  -0.309
+  297TIP3    H1  914  -0.862   1.097  -0.250
+  297TIP3    H2  915  -0.839   1.004  -0.366
+  298TIP3   OH2  916   0.224   0.799  -0.060
+  298TIP3    H1  917   0.156   0.819  -0.126
+  298TIP3    H2  918   0.307   0.810  -0.112
+  299TIP3   OH2  919  -0.595   0.551  -0.397
+  299TIP3    H1  920  -0.605   0.458  -0.367
+  299TIP3    H2  921  -0.668   0.594  -0.347
+  300TIP3   OH2  922  -0.330   1.286  -1.251
+  300TIP3    H1  923  -0.282   1.334  -1.183
+  300TIP3    H2  924  -0.263   1.225  -1.285
+  301TIP3   OH2  925   0.094   1.336   0.111
+  301TIP3    H1  926   0.059   1.421   0.140
+  301TIP3    H2  927   0.015   1.299   0.065
+  302TIP3   OH2  928   0.315   0.567  -1.070
+  302TIP3    H1  929   0.227   0.592  -1.035
+  302TIP3    H2  930   0.347   0.653  -1.105
+  303TIP3   OH2  931   0.223   1.177   0.308
+  303TIP3    H1  932   0.163   1.216   0.242
+  303TIP3    H2  933   0.224   1.083   0.280
+  304TIP3   OH2  934  -0.817   0.652  -0.269
+  304TIP3    H1  935  -0.900   0.646  -0.321
+  304TIP3    H2  936  -0.837   0.732  -0.215
+  305TIP3   OH2  937  -0.323   0.620   0.048
+  305TIP3    H1  938  -0.276   0.573   0.121
+  305TIP3    H2  939  -0.416   0.612   0.076
+  306TIP3   OH2  940  -0.035   1.029   0.160
+  306TIP3    H1  941  -0.096   1.016   0.236
+  306TIP3    H2  942  -0.080   1.098   0.107
+  307TIP3   OH2  943  -0.342   0.897  -1.197
+  307TIP3    H1  944  -0.397   0.871  -1.121
+  307TIP3    H2  945  -0.415   0.909  -1.261
+  308TIP3   OH2  946  -0.777   1.201  -0.139
+  308TIP3    H1  947  -0.848   1.186  -0.072
+  308TIP3    H2  948  -0.792   1.294  -0.165
+  309TIP3   OH2  949  -0.822   1.153  -0.648
+  309TIP3    H1  950  -0.916   1.161  -0.675
+  309TIP3    H2  951  -0.780   1.146  -0.736
+  310TIP3   OH2  952  -0.243   1.226  -0.778
+  310TIP3    H1  953  -0.266   1.321  -0.784
+  310TIP3    H2  954  -0.172   1.216  -0.844
+  311TIP3   OH2  955  -0.308   1.248   0.309
+  311TIP3    H1  956  -0.371   1.186   0.353
+  311TIP3    H2  957  -0.233   1.242   0.370
+  312TIP3   OH2  958  -0.141   1.128  -0.535
+  312TIP3    H1  959  -0.193   1.174  -0.605
+  312TIP3    H2  960  -0.101   1.057  -0.590
+  313TIP3   OH2  961  -0.986   1.126   0.022
+  313TIP3    H1  962  -0.999   1.184   0.098
+  313TIP3    H2  963  -1.034   1.046   0.050
+  314TIP3   OH2  964  -0.606   0.933  -1.289
+  314TIP3    H1  965  -0.669   0.907  -1.219
+  314TIP3    H2  966  -0.661   0.991  -1.344
+  315TIP3   OH2  967  -1.346   0.968  -0.611
+  315TIP3    H1  968  -1.292   0.945  -0.532
+  315TIP3    H2  969  -1.306   0.909  -0.677
+  316TIP3   OH2  970  -1.238   0.996  -1.020
+  316TIP3    H1  971  -1.185   1.041  -1.091
+  316TIP3    H2  972  -1.323   1.040  -1.032
+  317TIP3   OH2  973  -0.126   1.230  -0.008
+  317TIP3    H1  974  -0.121   1.204  -0.103
+  317TIP3    H2  975  -0.222   1.228   0.005
+  318TIP3   OH2  976  -0.467   0.900  -0.580
+  318TIP3    H1  977  -0.552   0.920  -0.535
+  318TIP3    H2  978  -0.411   0.876  -0.503
+  319TIP3   OH2  979  -1.072   1.150  -0.761
+  319TIP3    H1  980  -1.168   1.164  -0.770
+  319TIP3    H2  981  -1.053   1.105  -0.844
+  320TIP3   OH2  982  -0.727   1.086  -0.900
+  320TIP3    H1  983  -0.631   1.090  -0.880
+  320TIP3    H2  984  -0.733   1.139  -0.983
+  321TIP3   OH2  985  -0.088   0.862  -0.241
+  321TIP3    H1  986  -0.133   0.861  -0.154
+  321TIP3    H2  987  -0.156   0.818  -0.296
+  322TIP3   OH2  988  -0.760   1.206  -1.139
+  322TIP3    H1  989  -0.831   1.190  -1.201
+  322TIP3    H2  990  -0.703   1.268  -1.189
+  323TIP3   OH2  991  -0.447   1.177  -0.365
+  323TIP3    H1  992  -0.356   1.145  -0.371
+  323TIP3    H2  993  -0.483   1.119  -0.295
+  324TIP3   OH2  994  -0.549   1.055  -0.141
+  324TIP3    H1  995  -0.624   1.118  -0.136
+  324TIP3    H2  996  -0.488   1.088  -0.071
+  325TIP3   OH2  997  -0.083   0.928  -1.090
+  325TIP3    H1  998  -0.163   0.912  -1.145
+  325TIP3    H2  999  -0.092   1.022  -1.067
+  326TIP3   OH2 1000  -0.035   1.189  -0.970
+  326TIP3    H1 1001   0.046   1.146  -0.937
+  326TIP3    H2 1002  -0.001   1.279  -0.989
+  327TIP3   OH2 1003   0.427   1.178  -1.001
+  327TIP3    H1 1004   0.405   1.155  -1.096
+  327TIP3    H2 1005   0.398   1.272  -1.003
+  328TIP3   OH2 1006  -1.105   0.896   0.117
+  328TIP3    H1 1007  -1.174   0.940   0.171
+  328TIP3    H2 1008  -1.092   0.814   0.170
+  329TIP3   OH2 1009  -0.217   0.871   0.004
+  329TIP3    H1 1010  -0.150   0.877   0.073
+  329TIP3    H2 1011  -0.257   0.783   0.021
+  330TIP3   OH2 1012  -0.144   0.793  -0.857
+  330TIP3    H1 1013  -0.125   0.838  -0.942
+  330TIP3    H2 1014  -0.098   0.853  -0.793
+  331TIP3   OH2 1015  -0.463   1.061  -0.807
+  331TIP3    H1 1016  -0.387   1.122  -0.799
+  331TIP3    H2 1017  -0.462   1.019  -0.719
+  332TIP3   OH2 1018  -0.371   1.117   0.058
+  332TIP3    H1 1019  -0.356   1.144   0.151
+  332TIP3    H2 1020  -0.326   1.030   0.053
+  333TIP3   OH2 1021  -0.391   0.715  -0.768
+  333TIP3    H1 1022  -0.406   0.786  -0.701
+  333TIP3    H2 1023  -0.300   0.738  -0.798
+  334TIP3   OH2 1024  -0.767   0.860  -1.054
+  334TIP3    H1 1025  -0.777   0.942  -1.001
+  334TIP3    H2 1026  -0.675   0.838  -1.031
+  335TIP3   OH2 1027   0.215   0.934   0.181
+  335TIP3    H1 1028   0.120   0.958   0.177
+  335TIP3    H2 1029   0.227   0.897   0.091
+  336TIP3   OH2 1030   0.097   1.259  -0.429
+  336TIP3    H1 1031   0.029   1.198  -0.462
+  336TIP3    H2 1032   0.155   1.197  -0.380
+  337TIP3   OH2 1033  -1.137   1.162  -1.211
+  337TIP3    H1 1034  -1.161   1.252  -1.183
+  337TIP3    H2 1035  -1.114   1.174  -1.304
+  338TIP3   OH2 1036  -1.060   0.618  -0.394
+  338TIP3    H1 1037  -1.066   0.579  -0.482
+  338TIP3    H2 1038  -1.094   0.544  -0.339
+  339TIP3   OH2 1039  -0.756   1.294   0.167
+  339TIP3    H1 1040  -0.786   1.365   0.224
+  339TIP3    H2 1041  -0.692   1.340   0.109
+  340TIP3   OH2 1042  -0.593   1.334  -1.321
+  340TIP3    H1 1043  -0.618   1.252  -1.369
+  340TIP3    H2 1044  -0.499   1.317  -1.297
+  341TIP3   OH2 1045  -0.704   1.040   0.251
+  341TIP3    H1 1046  -0.695   0.978   0.176
+  341TIP3    H2 1047  -0.722   1.125   0.204
+  342TIP3   OH2 1048  -0.677   0.874   0.025
+  342TIP3    H1 1049  -0.624   0.921  -0.042
+  342TIP3    H2 1050  -0.763   0.867  -0.020
+  343TIP3   OH2 1051  -0.086   1.173   0.507
+  343TIP3    H1 1052  -0.111   1.084   0.475
+  343TIP3    H2 1053   0.008   1.175   0.484
+  344TIP3   OH2 1054  -0.862   1.110   0.469
+  344TIP3    H1 1055  -0.937   1.047   0.465
+  344TIP3    H2 1056  -0.811   1.083   0.389
+  345TIP3   OH2 1057  -0.604   0.614   0.081
+  345TIP3    H1 1058  -0.628   0.709   0.068
+  345TIP3    H2 1059  -0.680   0.569   0.040
+  346TIP3   OH2 1060  -0.466   1.044   0.398
+  346TIP3    H1 1061  -0.497   1.003   0.481
+  346TIP3    H2 1062  -0.549   1.040   0.346
+  347TIP3   OH2 1063  -0.199   0.961   0.362
+  347TIP3    H1 1064  -0.296   0.961   0.380
+  347TIP3    H2 1065  -0.167   0.887   0.417
+  348TIP3   OH2 1066  -0.025   0.823   0.539
+  348TIP3    H1 1067  -0.029   0.728   0.516
+  348TIP3    H2 1068  -0.054   0.825   0.631
+  349TIP3   OH2 1069  -1.048   0.903   0.463
+  349TIP3    H1 1070  -1.051   0.824   0.406
+  349TIP3    H2 1071  -1.037   0.861   0.551
+  350TIP3   OH2 1072  -0.624   0.550   0.347
+  350TIP3    H1 1073  -0.559   0.477   0.350
+  350TIP3    H2 1074  -0.614   0.574   0.253
+  351TIP3   OH2 1075  -0.487   0.748   0.489
+  351TIP3    H1 1076  -0.528   0.671   0.446
+  351TIP3    H2 1077  -0.566   0.802   0.511
+  352TIP3   OH2 1078   0.350   1.120  -1.251
+  352TIP3    H1 1079   0.328   1.179  -1.325
+  352TIP3    H2 1080   0.296   1.042  -1.273
+  353TIP3   OH2 1081   0.146   1.319  -0.719
+  353TIP3    H1 1082   0.176   1.229  -0.740
+  353TIP3    H2 1083   0.194   1.336  -0.636
+  354TIP3   OH2 1084   0.464   1.245   0.412
+  354TIP3    H1 1085   0.377   1.230   0.368
+  354TIP3    H2 1086   0.517   1.172   0.372
+  355TIP3   OH2 1087   0.166   0.912  -1.273
+  355TIP3    H1 1088   0.237   0.850  -1.251
+  355TIP3    H2 1089   0.101   0.895  -1.202
+  356TIP3   OH2 1090   0.208   1.068  -0.851
+  356TIP3    H1 1091   0.236   0.973  -0.850
+  356TIP3    H2 1092   0.285   1.105  -0.900
+  357TIP3   OH2 1093   0.263   1.094  -0.284
+  357TIP3    H1 1094   0.356   1.122  -0.297
+  357TIP3    H2 1095   0.257   1.109  -0.188
+  358TIP3   OH2 1096   0.291   1.194  -0.029
+  358TIP3    H1 1097   0.213   1.236   0.014
+  358TIP3    H2 1098   0.331   1.269  -0.076
+  359TIP3   OH2 1099  -1.251   1.026   0.332
+  359TIP3    H1 1100  -1.181   0.990   0.390
+  359TIP3    H2 1101  -1.328   1.025   0.391
+  360TIP3   OH2 1102   0.509   0.610   0.520
+  360TIP3    H1 1103   0.581   0.559   0.475
+  360TIP3    H2 1104   0.498   0.684   0.455
+  361TIP3   OH2 1105   0.290   0.804  -0.837
+  361TIP3    H1 1106   0.306   0.762  -0.751
+  361TIP3    H2 1107   0.221   0.745  -0.872
+  362TIP3   OH2 1108  -1.172   0.878  -0.424
+  362TIP3    H1 1109  -1.127   0.795  -0.398
+  362TIP3    H2 1110  -1.178   0.926  -0.340
+  363TIP3   OH2 1111  -1.294   1.087  -0.243
+  363TIP3    H1 1112  -1.237   1.143  -0.296
+  363TIP3    H2 1113  -1.371   1.143  -0.228
+  364TIP3   OH2 1114   0.440   0.801   0.337
+  364TIP3    H1 1115   0.358   0.844   0.370
+  364TIP3    H2 1116   0.405   0.755   0.258
+  365TIP3   OH2 1117   0.428   0.807  -1.181
+  365TIP3    H1 1118   0.486   0.809  -1.260
+  365TIP3    H2 1119   0.482   0.865  -1.124
+  366TIP3   OH2 1120  -1.286   0.811  -0.831
+  366TIP3    H1 1121  -1.382   0.818  -0.842
+  366TIP3    H2 1122  -1.255   0.882  -0.893
+  367TIP3   OH2 1123   0.333   0.638   0.139
+  367TIP3    H1 1124   0.296   0.711   0.086
+  367TIP3    H2 1125   0.278   0.566   0.099
+  368TIP3   OH2 1126  -0.285   0.757  -0.414
+  368TIP3    H1 1127  -0.342   0.679  -0.412
+  368TIP3    H2 1128  -0.206   0.722  -0.461
+  369TIP3   OH2 1129   0.192   0.582  -0.418
+  369TIP3    H1 1130   0.253   0.636  -0.472
+  369TIP3    H2 1131   0.105   0.622  -0.439
+  370TIP3   OH2 1132   0.365   0.684  -0.601
+  370TIP3    H1 1133   0.436   0.619  -0.619
+  370TIP3    H2 1134   0.420   0.765  -0.586
+  371TIP3   OH2 1135  -1.204   0.621  -1.024
+  371TIP3    H1 1136  -1.131   0.666  -1.073
+  371TIP3    H2 1137  -1.218   0.684  -0.951
+  372TIP3   OH2 1138  -0.640   0.637  -0.663
+  372TIP3    H1 1139  -0.554   0.668  -0.698
+  372TIP3    H2 1140  -0.615   0.617  -0.570
+  373TIP3   OH2 1141  -0.070   0.631  -0.526
+  373TIP3    H1 1142  -0.044   0.607  -0.617
+  373TIP3    H2 1143  -0.107   0.545  -0.495
+  374TIP3   OH2 1144   0.088   0.638  -0.920
+  374TIP3    H1 1145   0.005   0.689  -0.912
+  374TIP3    H2 1146   0.053   0.549  -0.900
+  375TIP3   OH2 1147  -1.000   0.747  -1.151
+  375TIP3    H1 1148  -0.976   0.740  -1.245
+  375TIP3    H2 1149  -0.922   0.794  -1.115
+  376TIP3   OH2 1150  -0.506   0.850  -0.978
+  376TIP3    H1 1151  -0.473   0.783  -0.915
+  376TIP3    H2 1152  -0.490   0.932  -0.925
+  377TIP3   OH2 1153  -1.062   0.674   0.284
+  377TIP3    H1 1154  -1.114   0.601   0.324
+  377TIP3    H2 1155  -0.977   0.658   0.331
+  378TIP3   OH2 1156  -0.870   0.603   0.463
+  378TIP3    H1 1157  -0.780   0.586   0.428
+  378TIP3    H2 1158  -0.890   0.518   0.507
+  379TIP3   OH2 1159  -0.008   0.561   0.454
+  379TIP3    H1 1160  -0.027   0.512   0.538
+  379TIP3    H2 1161   0.087   0.541   0.443
+  380TIP3   OH2 1162   0.623   1.293  -0.810
+  380TIP3    H1 1163   0.607   1.385  -0.840
+  380TIP3    H2 1164   0.558   1.245  -0.865
+  381TIP3   OH2 1165   1.073   0.929  -0.520
+  381TIP3    H1 1166   1.162   0.955  -0.550
+  381TIP3    H2 1167   1.029   0.902  -0.602
+  382TIP3   OH2 1168   0.750   1.205  -0.419
+  382TIP3    H1 1169   0.805   1.138  -0.373
+  382TIP3    H2 1170   0.759   1.173  -0.511
+  383TIP3   OH2 1171   0.981   0.856  -0.095
+  383TIP3    H1 1172   0.949   0.919  -0.162
+  383TIP3    H2 1173   0.907   0.860  -0.030
+  384TIP3   OH2 1174   0.918   1.013  -0.313
+  384TIP3    H1 1175   0.979   1.075  -0.267
+  384TIP3    H2 1176   0.978   0.981  -0.386
+  385TIP3   OH2 1177   1.058   0.655  -0.268
+  385TIP3    H1 1178   0.976   0.657  -0.322
+  385TIP3    H2 1179   1.044   0.734  -0.212
+  386TIP3   OH2 1180   1.069   1.179  -0.163
+  386TIP3    H1 1181   1.011   1.175  -0.084
+  386TIP3    H2 1182   1.073   1.276  -0.178
+  387TIP3   OH2 1183   1.071   1.190  -0.697
+  387TIP3    H1 1184   0.992   1.139  -0.673
+  387TIP3    H2 1185   1.101   1.145  -0.777
+  388TIP3   OH2 1186   0.887   1.147   0.041
+  388TIP3    H1 1187   0.882   1.173   0.133
+  388TIP3    H2 1188   0.843   1.059   0.044
+  389TIP3   OH2 1189   1.201   0.937  -1.274
+  389TIP3    H1 1190   1.130   0.958  -1.211
+  389TIP3    H2 1191   1.175   0.996  -1.348
+  390TIP3   OH2 1192   0.545   0.883  -0.590
+  390TIP3    H1 1193   0.599   0.891  -0.508
+  390TIP3    H2 1194   0.610   0.858  -0.658
+  391TIP3   OH2 1195   0.612   0.986  -1.051
+  391TIP3    H1 1196   0.681   1.036  -1.097
+  391TIP3    H2 1197   0.549   1.058  -1.029
+  392TIP3   OH2 1198   0.808   1.105  -0.676
+  392TIP3    H1 1199   0.739   1.137  -0.738
+  392TIP3    H2 1200   0.825   1.014  -0.708
+  393TIP3   OH2 1201   1.201   1.095  -0.958
+  393TIP3    H1 1202   1.258   1.160  -0.912
+  393TIP3    H2 1203   1.158   1.150  -1.029
+  394TIP3   OH2 1204   1.067   1.183  -1.170
+  394TIP3    H1 1205   0.970   1.173  -1.177
+  394TIP3    H2 1206   1.094   1.189  -1.263
+  395TIP3   OH2 1207   0.915   0.855  -0.744
+  395TIP3    H1 1208   0.876   0.770  -0.716
+  395TIP3    H2 1209   0.948   0.833  -0.833
+  396TIP3   OH2 1210   0.764   0.899   0.067
+  396TIP3    H1 1211   0.672   0.930   0.054
+  396TIP3    H2 1212   0.755   0.836   0.140
+  397TIP3   OH2 1213   1.096   0.854  -1.037
+  397TIP3    H1 1214   1.115   0.943  -0.999
+  397TIP3    H2 1215   1.175   0.841  -1.091
+  398TIP3   OH2 1216   0.788   1.174  -1.192
+  398TIP3    H1 1217   0.749   1.258  -1.156
+  398TIP3    H2 1218   0.765   1.181  -1.285
+  399TIP3   OH2 1219   0.811   0.637  -0.392
+  399TIP3    H1 1220   0.816   0.624  -0.489
+  399TIP3    H2 1221   0.786   0.548  -0.361
+  400TIP3   OH2 1222   1.137   1.304   0.178
+  400TIP3    H1 1223   1.060   1.359   0.163
+  400TIP3    H2 1224   1.200   1.347   0.116
+  401TIP3   OH2 1225   1.126   1.038   0.246
+  401TIP3    H1 1226   1.170   0.981   0.180
+  401TIP3    H2 1227   1.143   1.127   0.208
+  402TIP3   OH2 1228   1.232   0.875   0.019
+  402TIP3    H1 1229   1.280   0.930  -0.044
+  402TIP3    H2 1230   1.143   0.871  -0.022
+  403TIP3   OH2 1231   0.981   1.130   0.455
+  403TIP3    H1 1232   0.913   1.060   0.463
+  403TIP3    H2 1233   1.031   1.099   0.377
+  404TIP3   OH2 1234   1.311   0.606   0.070
+  404TIP3    H1 1235   1.292   0.702   0.059
+  404TIP3    H2 1236   1.231   0.568   0.028
+  405TIP3   OH2 1237   0.805   0.910   0.449
+  405TIP3    H1 1238   0.812   0.832   0.391
+  405TIP3    H2 1239   0.824   0.870   0.536
+  406TIP3   OH2 1240   1.278   0.555   0.343
+  406TIP3    H1 1241   1.363   0.515   0.368
+  406TIP3    H2 1242   1.292   0.571   0.248
+  407TIP3   OH2 1243   0.594   1.025   0.313
+  407TIP3    H1 1244   0.675   0.998   0.362
+  407TIP3    H2 1245   0.541   0.943   0.323
+  408TIP3   OH2 1246   0.682   0.874  -0.350
+  408TIP3    H1 1247   0.725   0.785  -0.358
+  408TIP3    H2 1248   0.761   0.929  -0.331
+  409TIP3   OH2 1249   0.512   1.207  -0.269
+  409TIP3    H1 1250   0.597   1.204  -0.316
+  409TIP3    H2 1251   0.527   1.283  -0.209
+  410TIP3   OH2 1252   0.571   0.784  -0.875
+  410TIP3    H1 1253   0.475   0.796  -0.863
+  410TIP3    H2 1254   0.594   0.860  -0.931
+  411TIP3   OH2 1255   0.556   0.613  -0.035
+  411TIP3    H1 1256   0.487   0.613   0.034
+  411TIP3    H2 1257   0.534   0.696  -0.083
+  412TIP3   OH2 1258   0.813   0.602  -0.667
+  412TIP3    H1 1259   0.719   0.578  -0.681
+  412TIP3    H2 1260   0.854   0.514  -0.679
+  413TIP3   OH2 1261   0.671   0.588  -1.051
+  413TIP3    H1 1262   0.738   0.645  -1.095
+  413TIP3    H2 1263   0.635   0.651  -0.985
+  414TIP3   OH2 1264   1.237   0.597  -0.648
+  414TIP3    H1 1265   1.323   0.638  -0.665
+  414TIP3    H2 1266   1.216   0.629  -0.559
+  415TIP3   OH2 1267   0.867   0.732  -1.172
+  415TIP3    H1 1268   0.893   0.717  -1.264
+  415TIP3    H2 1269   0.944   0.777  -1.133
+  416TIP3   OH2 1270   0.811   0.677   0.281
+  416TIP3    H1 1271   0.756   0.601   0.310
+  416TIP3    H2 1272   0.895   0.654   0.328
+  417TIP3   OH2 1273   1.021   0.599   0.454
+  417TIP3    H1 1274   1.111   0.594   0.415
+  417TIP3    H2 1275   1.014   0.509   0.490
+  418TIP3   OH2 1276  -0.113  -0.324   1.199
+  418TIP3    H1 1277  -0.135  -0.229   1.183
+  418TIP3    H2 1278  -0.183  -0.365   1.144
+  419TIP3   OH2 1279  -1.311  -0.687   1.125
+  419TIP3    H1 1280  -1.256  -0.614   1.163
+  419TIP3    H2 1281  -1.389  -0.679   1.183
+  420TIP3   OH2 1282  -1.196  -0.479   1.247
+  420TIP3    H1 1283  -1.193  -0.457   1.343
+  420TIP3    H2 1284  -1.230  -0.398   1.209
+  421TIP3   OH2 1285  -0.004  -0.929   1.189
+  421TIP3    H1 1286   0.010  -0.946   1.283
+  421TIP3    H2 1287   0.078  -0.882   1.168
+  422TIP3   OH2 1288  -0.164  -0.079   1.083
+  422TIP3    H1 1289  -0.186  -0.079   0.987
+  422TIP3    H2 1290  -0.214   0.001   1.110
+  423TIP3   OH2 1291  -1.183  -0.081   0.969
+  423TIP3    H1 1292  -1.206  -0.044   0.883
+  423TIP3    H2 1293  -1.170  -0.001   1.024
+  424TIP3   OH2 1294  -0.031   0.263   1.197
+  424TIP3    H1 1295   0.010   0.174   1.206
+  424TIP3    H2 1296   0.029   0.314   1.254
+  425TIP3   OH2 1297   0.071   0.013   1.211
+  425TIP3    H1 1298  -0.006  -0.031   1.169
+  425TIP3    H2 1299   0.086  -0.042   1.290
+  426TIP3   OH2 1300  -0.276  -0.423   1.002
+  426TIP3    H1 1301  -0.345  -0.358   0.975
+  426TIP3    H2 1302  -0.218  -0.424   0.924
+  427TIP3   OH2 1303  -0.280  -0.550   0.653
+  427TIP3    H1 1304  -0.218  -0.525   0.724
+  427TIP3    H2 1305  -0.222  -0.608   0.599
+  428TIP3   OH2 1306   0.090  -0.403   1.035
+  428TIP3    H1 1307   0.024  -0.373   1.102
+  428TIP3    H2 1308   0.160  -0.440   1.092
+  429TIP3   OH2 1309  -0.763  -0.382   1.227
+  429TIP3    H1 1310  -0.803  -0.394   1.139
+  429TIP3    H2 1311  -0.749  -0.474   1.252
+  430TIP3   OH2 1312  -0.064  -0.472   0.817
+  430TIP3    H1 1313  -0.002  -0.435   0.884
+  430TIP3    H2 1314  -0.015  -0.453   0.734
+  431TIP3   OH2 1315  -0.276   0.166   1.132
+  431TIP3    H1 1316  -0.189   0.207   1.147
+  431TIP3    H2 1317  -0.325   0.245   1.100
+  432TIP3   OH2 1318   0.349  -1.285   0.883
+  432TIP3    H1 1319   0.259  -1.259   0.913
+  432TIP3    H2 1320   0.368  -1.217   0.815
+  433TIP3   OH2 1321  -0.862  -0.444   0.979
+  433TIP3    H1 1322  -0.926  -0.382   0.937
+  433TIP3    H2 1323  -0.909  -0.528   0.971
+  434TIP3   OH2 1324   0.433   0.118   0.683
+  434TIP3    H1 1325   0.451   0.215   0.680
+  434TIP3    H2 1326   0.524   0.082   0.675
+  435TIP3   OH2 1327  -0.327   0.430   1.054
+  435TIP3    H1 1328  -0.345   0.438   0.958
+  435TIP3    H2 1329  -0.341   0.522   1.082
+  436TIP3   OH2 1330  -0.996   0.376   1.220
+  436TIP3    H1 1331  -0.994   0.356   1.317
+  436TIP3    H2 1332  -1.044   0.299   1.186
+  437TIP3   OH2 1333  -0.034   0.434   0.691
+  437TIP3    H1 1334   0.015   0.353   0.666
+  437TIP3    H2 1335  -0.048   0.419   0.786
+  438TIP3   OH2 1336  -0.064   0.403   0.965
+  438TIP3    H1 1337  -0.159   0.413   0.985
+  438TIP3    H2 1338  -0.038   0.345   1.041
+  439TIP3   OH2 1339   0.064  -0.452   0.572
+  439TIP3    H1 1340   0.061  -0.427   0.478
+  439TIP3    H2 1341   0.153  -0.418   0.596
+  440TIP3   OH2 1342  -0.367  -1.035   0.701
+  440TIP3    H1 1343  -0.428  -1.051   0.775
+  440TIP3    H2 1344  -0.409  -1.087   0.630
+  441TIP3   OH2 1345  -0.765  -0.707   1.245
+  441TIP3    H1 1346  -0.862  -0.724   1.243
+  441TIP3    H2 1347  -0.746  -0.725   1.150
+  442TIP3   OH2 1348  -0.262  -0.684   1.095
+  442TIP3    H1 1349  -0.276  -0.590   1.071
+  442TIP3    H2 1350  -0.186  -0.707   1.039
+  443TIP3   OH2 1351  -0.666  -0.960   0.575
+  443TIP3    H1 1352  -0.702  -0.980   0.664
+  443TIP3    H2 1353  -0.729  -0.891   0.546
+  444TIP3   OH2 1354  -1.272  -1.040   1.227
+  444TIP3    H1 1355  -1.289  -0.955   1.272
+  444TIP3    H2 1356  -1.176  -1.049   1.236
+  445TIP3   OH2 1357  -1.203  -0.888   0.873
+  445TIP3    H1 1358  -1.155  -0.861   0.792
+  445TIP3    H2 1359  -1.270  -0.818   0.873
+  446TIP3   OH2 1360  -1.029  -0.791   1.197
+  446TIP3    H1 1361  -1.097  -0.783   1.128
+  446TIP3    H2 1362  -1.000  -0.883   1.187
+  447TIP3   OH2 1363  -0.726  -0.780   0.980
+  447TIP3    H1 1364  -0.630  -0.794   0.987
+  447TIP3    H2 1365  -0.735  -0.741   0.890
+  448TIP3   OH2 1366  -0.754  -0.687   0.727
+  448TIP3    H1 1367  -0.804  -0.710   0.646
+  448TIP3    H2 1368  -0.682  -0.632   0.688
+  449TIP3   OH2 1369  -0.951  -1.062   1.209
+  449TIP3    H1 1370  -0.988  -1.150   1.182
+  449TIP3    H2 1371  -0.860  -1.071   1.176
+  450TIP3   OH2 1372  -0.465  -0.234   0.928
+  450TIP3    H1 1373  -0.543  -0.262   0.876
+  450TIP3    H2 1374  -0.508  -0.208   1.013
+  451TIP3   OH2 1375  -0.115  -0.946   0.753
+  451TIP3    H1 1376  -0.212  -0.956   0.738
+  451TIP3    H2 1377  -0.107  -0.860   0.799
+  452TIP3   OH2 1378  -0.045  -0.731   0.917
+  452TIP3    H1 1379   0.045  -0.744   0.952
+  452TIP3    H2 1380  -0.040  -0.641   0.879
+  453TIP3   OH2 1381  -0.290  -0.046   0.830
+  453TIP3    H1 1382  -0.338   0.038   0.840
+  453TIP3    H2 1383  -0.359  -0.112   0.856
+  454TIP3   OH2 1384   0.427  -0.689   0.879
+  454TIP3    H1 1385   0.384  -0.708   0.792
+  454TIP3    H2 1386   0.451  -0.595   0.860
+  455TIP3   OH2 1387   0.319   0.153   0.938
+  455TIP3    H1 1388   0.252   0.086   0.957
+  455TIP3    H2 1389   0.346   0.129   0.847
+  456TIP3   OH2 1390  -0.746   0.059   1.191
+  456TIP3    H1 1391  -0.715   0.151   1.200
+  456TIP3    H2 1392  -0.827   0.073   1.140
+  457TIP3   OH2 1393  -1.183  -0.450   0.709
+  457TIP3    H1 1394  -1.122  -0.392   0.759
+  457TIP3    H2 1395  -1.269  -0.411   0.733
+  458TIP3   OH2 1396  -0.596  -0.162   1.158
+  458TIP3    H1 1397  -0.658  -0.087   1.165
+  458TIP3    H2 1398  -0.652  -0.237   1.189
+  459TIP3   OH2 1399  -0.720   0.333   1.171
+  459TIP3    H1 1400  -0.812   0.364   1.186
+  459TIP3    H2 1401  -0.702   0.363   1.081
+  460TIP3   OH2 1402   0.062  -0.030   0.692
+  460TIP3    H1 1403   0.083  -0.085   0.772
+  460TIP3    H2 1404  -0.033  -0.045   0.680
+  461TIP3   OH2 1405   0.484   0.388   0.702
+  461TIP3    H1 1406   0.510   0.461   0.643
+  461TIP3    H2 1407   0.414   0.434   0.753
+  462TIP3   OH2 1408   0.164  -0.174   0.899
+  462TIP3    H1 1409   0.130  -0.247   0.953
+  462TIP3    H2 1410   0.260  -0.185   0.914
+  463TIP3   OH2 1411  -0.726   0.034   0.859
+  463TIP3    H1 1412  -0.651   0.010   0.914
+  463TIP3    H2 1413  -0.684   0.107   0.808
+  464TIP3   OH2 1414  -1.031  -0.273   0.852
+  464TIP3    H1 1415  -1.088  -0.217   0.910
+  464TIP3    H2 1416  -0.985  -0.201   0.804
+  465TIP3   OH2 1417  -0.126  -1.076   0.999
+  465TIP3    H1 1418  -0.116  -1.031   0.913
+  465TIP3    H2 1419  -0.089  -1.010   1.061
+  466TIP3   OH2 1420  -0.473  -0.856   1.091
+  466TIP3    H1 1421  -0.396  -0.795   1.094
+  466TIP3    H2 1422  -0.494  -0.867   1.185
+  467TIP3   OH2 1423  -0.331  -1.172   1.148
+  467TIP3    H1 1424  -0.331  -1.099   1.211
+  467TIP3    H2 1425  -0.263  -1.141   1.084
+  468TIP3   OH2 1426  -0.780  -1.015   0.817
+  468TIP3    H1 1427  -0.797  -0.940   0.877
+  468TIP3    H2 1428  -0.695  -1.047   0.854
+  469TIP3   OH2 1429  -0.941  -0.045   0.717
+  469TIP3    H1 1430  -0.870  -0.004   0.772
+  469TIP3    H2 1431  -0.885  -0.098   0.656
+  470TIP3   OH2 1432  -1.147  -0.724   0.666
+  470TIP3    H1 1433  -1.158  -0.628   0.683
+  470TIP3    H2 1434  -1.172  -0.733   0.573
+  471TIP3   OH2 1435  -1.157   0.166   1.113
+  471TIP3    H1 1436  -1.240   0.170   1.163
+  471TIP3    H2 1437  -1.169   0.231   1.040
+  472TIP3   OH2 1438  -0.350   0.216   0.503
+  472TIP3    H1 1439  -0.414   0.222   0.577
+  472TIP3    H2 1440  -0.311   0.129   0.518
+  473TIP3   OH2 1441   0.108   0.221   0.599
+  473TIP3    H1 1442   0.101   0.133   0.641
+  473TIP3    H2 1443   0.191   0.215   0.550
+  474TIP3   OH2 1444  -0.795  -0.222   0.572
+  474TIP3    H1 1445  -0.758  -0.266   0.651
+  474TIP3    H2 1446  -0.711  -0.210   0.521
+  475TIP3   OH2 1447  -0.202  -0.042   0.567
+  475TIP3    H1 1448  -0.243  -0.047   0.656
+  475TIP3    H2 1449  -0.218  -0.133   0.535
+  476TIP3   OH2 1450  -0.675  -0.346   0.794
+  476TIP3    H1 1451  -0.730  -0.397   0.857
+  476TIP3    H2 1452  -0.635  -0.416   0.738
+  477TIP3   OH2 1453  -0.554  -0.529   0.627
+  477TIP3    H1 1454  -0.554  -0.506   0.531
+  477TIP3    H2 1455  -0.458  -0.540   0.642
+  478TIP3   OH2 1456   0.319  -0.352   0.585
+  478TIP3    H1 1457   0.334  -0.366   0.490
+  478TIP3    H2 1458   0.313  -0.253   0.585
+  479TIP3   OH2 1459  -1.210  -0.033   0.688
+  479TIP3    H1 1460  -1.113  -0.022   0.701
+  479TIP3    H2 1461  -1.208  -0.106   0.623
+  480TIP3   OH2 1462   0.424  -0.231   0.961
+  480TIP3    H1 1463   0.500  -0.170   0.972
+  480TIP3    H2 1464   0.434  -0.291   1.038
+  481TIP3   OH2 1465   0.447  -0.427   1.147
+  481TIP3    H1 1466   0.380  -0.479   1.195
+  481TIP3    H2 1467   0.526  -0.436   1.204
+  482TIP3   OH2 1468   0.485  -0.436   0.787
+  482TIP3    H1 1469   0.427  -0.414   0.711
+  482TIP3    H2 1470   0.462  -0.363   0.848
+  483TIP3   OH2 1471   0.318  -0.728   0.632
+  483TIP3    H1 1472   0.303  -0.677   0.551
+  483TIP3    H2 1473   0.285  -0.815   0.603
+  484TIP3   OH2 1474   0.235  -0.573   1.244
+  484TIP3    H1 1475   0.209  -0.646   1.183
+  484TIP3    H2 1476   0.153  -0.552   1.292
+  485TIP3   OH2 1477   0.226  -0.969   0.548
+  485TIP3    H1 1478   0.286  -1.031   0.596
+  485TIP3    H2 1479   0.144  -1.020   0.540
+  486TIP3   OH2 1480   0.215  -0.773   1.044
+  486TIP3    H1 1481   0.244  -0.867   1.050
+  486TIP3    H2 1482   0.288  -0.737   0.989
+  487TIP3   OH2 1483   0.283  -1.039   1.074
+  487TIP3    H1 1484   0.313  -1.079   1.159
+  487TIP3    H2 1485   0.216  -1.104   1.047
+  488TIP3   OH2 1486   0.426  -1.102   0.695
+  488TIP3    H1 1487   0.489  -1.149   0.636
+  488TIP3    H2 1488   0.484  -1.033   0.733
+  489TIP3   OH2 1489  -1.335  -1.111   0.946
+  489TIP3    H1 1490  -1.329  -1.111   1.043
+  489TIP3    H2 1491  -1.276  -1.034   0.924
+  490TIP3   OH2 1492   0.213   0.398   1.278
+  490TIP3    H1 1493   0.264   0.390   1.195
+  490TIP3    H2 1494   0.225   0.492   1.297
+  491TIP3   OH2 1495   0.382  -1.181   1.290
+  491TIP3    H1 1496   0.382  -1.279   1.284
+  491TIP3    H2 1497   0.477  -1.159   1.283
+  492TIP3   OH2 1498  -1.066  -1.297   1.146
+  492TIP3    H1 1499  -1.155  -1.332   1.125
+  492TIP3    H2 1500  -1.020  -1.381   1.164
+  493TIP3   OH2 1501  -1.207  -1.269   0.759
+  493TIP3    H1 1502  -1.134  -1.207   0.739
+  493TIP3    H2 1503  -1.259  -1.219   0.825
+  494TIP3   OH2 1504  -0.605  -1.200   1.157
+  494TIP3    H1 1505  -0.507  -1.202   1.161
+  494TIP3    H2 1506  -0.626  -1.249   1.239
+  495TIP3   OH2 1507   0.097  -1.232   0.984
+  495TIP3    H1 1508   0.015  -1.179   0.997
+  495TIP3    H2 1509   0.057  -1.318   0.960
+  496TIP3   OH2 1510  -1.184   0.345   0.905
+  496TIP3    H1 1511  -1.276   0.320   0.879
+  496TIP3    H2 1512  -1.182   0.438   0.877
+  497TIP3   OH2 1513  -0.985  -1.122   0.666
+  497TIP3    H1 1514  -0.937  -1.193   0.620
+  497TIP3    H2 1515  -0.916  -1.087   0.727
+  498TIP3   OH2 1516  -0.534  -1.065   0.923
+  498TIP3    H1 1517  -0.560  -1.128   0.994
+  498TIP3    H2 1518  -0.502  -0.990   0.978
+  499TIP3   OH2 1519  -0.336   0.477   0.790
+  499TIP3    H1 1520  -0.278   0.464   0.714
+  499TIP3    H2 1521  -0.409   0.414   0.769
+  500TIP3   OH2 1522   0.376   0.391   1.053
+  500TIP3    H1 1523   0.354   0.303   1.013
+  500TIP3    H2 1524   0.358   0.449   0.976
+  501TIP3   OH2 1525  -0.973   0.384   0.610
+  501TIP3    H1 1526  -1.007   0.378   0.701
+  501TIP3    H2 1527  -0.896   0.324   0.615
+  502TIP3   OH2 1528   0.629  -0.702   1.098
+  502TIP3    H1 1529   0.615  -0.617   1.141
+  502TIP3    H2 1530   0.559  -0.702   1.030
+  503TIP3   OH2 1531   0.683  -0.460   1.279
+  503TIP3    H1 1532   0.697  -0.472   1.375
+  503TIP3    H2 1533   0.758  -0.404   1.257
+  504TIP3   OH2 1534   0.653  -0.071   0.943
+  504TIP3    H1 1535   0.647  -0.033   0.853
+  504TIP3    H2 1536   0.680   0.007   0.995
+  505TIP3   OH2 1537   1.191  -0.421   1.176
+  505TIP3    H1 1538   1.130  -0.415   1.101
+  505TIP3    H2 1539   1.173  -0.512   1.204
+  506TIP3   OH2 1540   1.010  -0.436   0.971
+  506TIP3    H1 1541   0.954  -0.361   0.941
+  506TIP3    H2 1542   0.946  -0.508   0.964
+  507TIP3   OH2 1543   0.896   0.352   1.214
+  507TIP3    H1 1544   0.887   0.345   1.312
+  507TIP3    H2 1545   0.835   0.283   1.183
+  508TIP3   OH2 1546   1.111  -0.694   1.191
+  508TIP3    H1 1547   1.018  -0.716   1.210
+  508TIP3    H2 1548   1.123  -0.737   1.104
+  509TIP3   OH2 1549   1.258  -0.930   0.536
+  509TIP3    H1 1550   1.236  -0.975   0.619
+  509TIP3    H2 1551   1.177  -0.880   0.519
+  510TIP3   OH2 1552   0.618  -1.048   1.284
+  510TIP3    H1 1553   0.664  -0.971   1.316
+  510TIP3    H2 1554   0.640  -1.051   1.189
+  511TIP3   OH2 1555   0.584  -0.911   0.826
+  511TIP3    H1 1556   0.659  -0.862   0.785
+  511TIP3    H2 1557   0.527  -0.836   0.852
+  512TIP3   OH2 1558   0.854  -0.790   1.235
+  512TIP3    H1 1559   0.778  -0.769   1.176
+  512TIP3    H2 1560   0.877  -0.883   1.211
+  513TIP3   OH2 1561   1.198  -0.781   0.937
+  513TIP3    H1 1562   1.275  -0.739   0.980
+  513TIP3    H2 1563   1.177  -0.722   0.862
+  514TIP3   OH2 1564   1.077  -0.655   0.714
+  514TIP3    H1 1565   0.984  -0.680   0.726
+  514TIP3    H2 1566   1.089  -0.686   0.622
+  515TIP3   OH2 1567   0.949  -1.044   1.183
+  515TIP3    H1 1568   0.907  -1.132   1.201
+  515TIP3    H2 1569   1.012  -1.070   1.115
+  516TIP3   OH2 1570   1.123   0.029   1.132
+  516TIP3    H1 1571   1.178   0.091   1.183
+  516TIP3    H2 1572   1.065   0.089   1.084
+  517TIP3   OH2 1573   0.743  -0.472   0.705
+  517TIP3    H1 1574   0.785  -0.398   0.755
+  517TIP3    H2 1575   0.650  -0.461   0.734
+  518TIP3   OH2 1576   1.258  -0.167   1.261
+  518TIP3    H1 1577   1.205  -0.115   1.198
+  518TIP3    H2 1578   1.248  -0.258   1.224
+  519TIP3   OH2 1579   1.141   0.374   1.092
+  519TIP3    H1 1580   1.054   0.372   1.138
+  519TIP3    H2 1581   1.186   0.447   1.141
+  520TIP3   OH2 1582   1.308   0.111   0.525
+  520TIP3    H1 1583   1.273   0.033   0.480
+  520TIP3    H2 1584   1.350   0.071   0.604
+  521TIP3   OH2 1585   1.175   0.037   0.802
+  521TIP3    H1 1586   1.236  -0.010   0.859
+  521TIP3    H2 1587   1.203   0.130   0.816
+  522TIP3   OH2 1588   0.838  -0.260   0.862
+  522TIP3    H1 1589   0.770  -0.205   0.905
+  522TIP3    H2 1590   0.883  -0.190   0.809
+  523TIP3   OH2 1591   1.251   0.293   0.860
+  523TIP3    H1 1592   1.237   0.373   0.804
+  523TIP3    H2 1593   1.208   0.322   0.944
+  524TIP3   OH2 1594   1.145  -1.020   0.795
+  524TIP3    H1 1595   1.145  -0.938   0.849
+  524TIP3    H2 1596   1.216  -1.069   0.840
+  525TIP3   OH2 1597   0.944  -0.064   0.703
+  525TIP3    H1 1598   1.021  -0.014   0.740
+  525TIP3    H2 1599   0.991  -0.120   0.638
+  526TIP3   OH2 1600   0.764  -0.746   0.694
+  526TIP3    H1 1601   0.752  -0.648   0.694
+  526TIP3    H2 1602   0.756  -0.768   0.600
+  527TIP3   OH2 1603   0.710   0.168   1.087
+  527TIP3    H1 1604   0.620   0.190   1.112
+  527TIP3    H2 1605   0.723   0.231   1.013
+  528TIP3   OH2 1606   1.077  -0.242   0.546
+  528TIP3    H1 1607   1.118  -0.293   0.619
+  528TIP3    H2 1608   1.148  -0.252   0.478
+  529TIP3   OH2 1609   1.189  -0.402   0.752
+  529TIP3    H1 1610   1.141  -0.398   0.837
+  529TIP3    H2 1611   1.168  -0.495   0.727
+  530TIP3   OH2 1612   1.270   0.524   0.715
+  530TIP3    H1 1613   1.357   0.559   0.742
+  530TIP3    H2 1614   1.271   0.533   0.619
+  531TIP3   OH2 1615   0.680  -0.008   0.669
+  531TIP3    H1 1616   0.777  -0.021   0.680
+  531TIP3    H2 1617   0.662  -0.075   0.600
+  532TIP3   OH2 1618   0.567   0.476   1.230
+  532TIP3    H1 1619   0.510   0.432   1.163
+  532TIP3    H2 1620   0.545   0.429   1.313
+  533TIP3   OH2 1621   0.576  -1.111   1.007
+  533TIP3    H1 1622   0.479  -1.115   1.016
+  533TIP3    H2 1623   0.584  -1.033   0.948
+  534TIP3   OH2 1624   0.842  -1.289   1.212
+  534TIP3    H1 1625   0.750  -1.308   1.188
+  534TIP3    H2 1626   0.879  -1.379   1.204
+  535TIP3   OH2 1627   0.722  -1.265   0.825
+  535TIP3    H1 1628   0.782  -1.204   0.777
+  535TIP3    H2 1629   0.675  -1.204   0.885
+  536TIP3   OH2 1630   1.300  -1.276   1.270
+  536TIP3    H1 1631   1.350  -1.194   1.253
+  536TIP3    H2 1632   1.298  -1.278   1.367
+  537TIP3   OH2 1633   0.691   0.347   0.886
+  537TIP3    H1 1634   0.616   0.345   0.823
+  537TIP3    H2 1635   0.708   0.443   0.887
+  538TIP3   OH2 1636   0.911  -1.118   0.669
+  538TIP3    H1 1637   0.948  -1.181   0.604
+  538TIP3    H2 1638   0.990  -1.090   0.718
+  539TIP3   OH2 1639   0.847   0.369   0.595
+  539TIP3    H1 1640   0.837   0.375   0.691
+  539TIP3    H2 1641   0.940   0.339   0.586
+  540TIP3   OH2 1642  -1.280   1.214   1.141
+  540TIP3    H1 1643  -1.341   1.280   1.181
+  540TIP3    H2 1644  -1.316   1.130   1.174
+  541TIP3   OH2 1645   0.011   0.971   1.195
+  541TIP3    H1 1646   0.060   0.941   1.275
+  541TIP3    H2 1647   0.082   1.012   1.144
+  542TIP3   OH2 1648  -0.287   1.273   0.674
+  542TIP3    H1 1649  -0.245   1.310   0.752
+  542TIP3    H2 1650  -0.212   1.237   0.622
+  543TIP3   OH2 1651   0.311   0.553   0.833
+  543TIP3    H1 1652   0.219   0.571   0.862
+  543TIP3    H2 1653   0.336   0.641   0.799
+  544TIP3   OH2 1654  -0.355   0.873   0.689
+  544TIP3    H1 1655  -0.425   0.861   0.756
+  544TIP3    H2 1656  -0.391   0.817   0.616
+  545TIP3   OH2 1657  -0.736   1.132   1.247
+  545TIP3    H1 1658  -0.833   1.146   1.251
+  545TIP3    H2 1659  -0.726   1.123   1.150
+  546TIP3   OH2 1660  -0.256   1.230   1.070
+  546TIP3    H1 1661  -0.277   1.322   1.094
+  546TIP3    H2 1662  -0.169   1.237   1.027
+  547TIP3   OH2 1663  -0.671   0.930   0.576
+  547TIP3    H1 1664  -0.704   0.909   0.665
+  547TIP3    H2 1665  -0.735   0.998   0.549
+  548TIP3   OH2 1666  -1.285   0.938   1.238
+  548TIP3    H1 1667  -1.342   0.916   1.314
+  548TIP3    H2 1668  -1.197   0.929   1.277
+  549TIP3   OH2 1669  -1.222   0.977   0.818
+  549TIP3    H1 1670  -1.139   1.023   0.799
+  549TIP3    H2 1671  -1.275   1.017   0.749
+  550TIP3   OH2 1672  -1.018   1.131   1.211
+  550TIP3    H1 1673  -1.100   1.138   1.160
+  550TIP3    H2 1674  -0.996   1.035   1.200
+  551TIP3   OH2 1675  -0.714   1.100   0.975
+  551TIP3    H1 1676  -0.619   1.092   0.961
+  551TIP3    H2 1677  -0.742   1.146   0.892
+  552TIP3   OH2 1678  -0.768   1.192   0.727
+  552TIP3    H1 1679  -0.821   1.169   0.649
+  552TIP3    H2 1680  -0.691   1.237   0.687
+  553TIP3   OH2 1681  -0.945   0.869   1.196
+  553TIP3    H1 1682  -0.991   0.782   1.189
+  553TIP3    H2 1683  -0.856   0.844   1.171
+  554TIP3   OH2 1684  -0.124   0.953   0.789
+  554TIP3    H1 1685  -0.207   0.919   0.748
+  554TIP3    H2 1686  -0.146   1.046   0.797
+  555TIP3   OH2 1687   0.001   1.215   0.914
+  555TIP3    H1 1688   0.057   1.160   0.971
+  555TIP3    H2 1689   0.034   1.186   0.827
+  556TIP3   OH2 1690   0.424   1.161   0.876
+  556TIP3    H1 1691   0.389   1.146   0.785
+  556TIP3    H2 1692   0.411   1.259   0.879
+  557TIP3   OH2 1693  -0.126   0.807   1.021
+  557TIP3    H1 1694  -0.127   0.862   0.939
+  557TIP3    H2 1695  -0.088   0.869   1.087
+  558TIP3   OH2 1696  -0.437   1.026   1.092
+  558TIP3    H1 1697  -0.366   1.092   1.078
+  558TIP3    H2 1698  -0.472   1.054   1.177
+  559TIP3   OH2 1699  -0.365   0.708   1.104
+  559TIP3    H1 1700  -0.384   0.791   1.150
+  559TIP3    H2 1701  -0.275   0.728   1.071
+  560TIP3   OH2 1702  -0.780   0.866   0.823
+  560TIP3    H1 1703  -0.791   0.945   0.879
+  560TIP3    H2 1704  -0.692   0.837   0.855
+  561TIP3   OH2 1705  -1.135   1.187   0.664
+  561TIP3    H1 1706  -1.159   1.272   0.707
+  561TIP3    H2 1707  -1.178   1.196   0.578
+  562TIP3   OH2 1708  -0.558   1.303   0.604
+  562TIP3    H1 1709  -0.539   1.388   0.558
+  562TIP3    H2 1710  -0.468   1.281   0.635
+  563TIP3   OH2 1711   0.327   1.133   0.628
+  563TIP3    H1 1712   0.375   1.182   0.559
+  563TIP3    H2 1713   0.293   1.057   0.577
+  564TIP3   OH2 1714   0.269   1.262   1.225
+  564TIP3    H1 1715   0.265   1.190   1.160
+  564TIP3    H2 1716   0.181   1.301   1.217
+  565TIP3   OH2 1717   0.242   0.897   0.515
+  565TIP3    H1 1718   0.281   0.849   0.591
+  565TIP3    H2 1719   0.148   0.872   0.520
+  566TIP3   OH2 1720   0.216   1.065   1.031
+  566TIP3    H1 1721   0.234   0.968   1.032
+  566TIP3    H2 1722   0.290   1.092   0.972
+  567TIP3   OH2 1723   0.281   0.800   1.037
+  567TIP3    H1 1724   0.301   0.749   1.119
+  567TIP3    H2 1725   0.213   0.742   0.998
+  568TIP3   OH2 1726   0.406   0.783   0.709
+  568TIP3    H1 1727   0.458   0.721   0.654
+  568TIP3    H2 1728   0.473   0.850   0.732
+  569TIP3   OH2 1729  -1.297   0.789   0.996
+  569TIP3    H1 1730  -1.302   0.837   1.081
+  569TIP3    H2 1731  -1.272   0.864   0.936
+  570TIP3   OH2 1732   0.367   0.662   1.253
+  570TIP3    H1 1733   0.434   0.592   1.242
+  570TIP3    H2 1734   0.426   0.734   1.282
+  571TIP3   OH2 1735  -1.078   0.633   1.186
+  571TIP3    H1 1736  -1.122   0.617   1.102
+  571TIP3    H2 1737  -1.040   0.545   1.205
+  572TIP3   OH2 1738  -1.188   0.612   0.815
+  572TIP3    H1 1739  -1.118   0.663   0.768
+  572TIP3    H2 1740  -1.224   0.680   0.876
+  573TIP3   OH2 1741  -0.611   0.608   1.207
+  573TIP3    H1 1742  -0.521   0.629   1.177
+  573TIP3    H2 1743  -0.609   0.512   1.217
+  574TIP3   OH2 1744   0.079   0.634   0.952
+  574TIP3    H1 1745   0.001   0.691   0.971
+  574TIP3    H2 1746   0.035   0.546   0.958
+  575TIP3   OH2 1747  -0.983   0.745   0.678
+  575TIP3    H1 1748  -0.931   0.693   0.613
+  575TIP3    H2 1749  -0.911   0.783   0.734
+  576TIP3   OH2 1750  -0.522   0.839   0.909
+  576TIP3    H1 1751  -0.482   0.760   0.949
+  576TIP3    H2 1752  -0.492   0.907   0.973
+  577TIP3   OH2 1753   0.622   1.274   1.078
+  577TIP3    H1 1754   0.608   1.356   1.027
+  577TIP3    H2 1755   0.561   1.214   1.032
+  578TIP3   OH2 1756   1.110   1.110   1.235
+  578TIP3    H1 1757   1.015   1.126   1.218
+  578TIP3    H2 1758   1.143   1.103   1.143
+  579TIP3   OH2 1759   1.248   1.001   0.562
+  579TIP3    H1 1760   1.218   0.937   0.629
+  579TIP3    H2 1761   1.177   0.997   0.497
+  580TIP3   OH2 1762   0.584   0.830   1.291
+  580TIP3    H1 1763   0.674   0.850   1.319
+  580TIP3    H2 1764   0.595   0.819   1.195
+  581TIP3   OH2 1765   0.597   0.971   0.794
+  581TIP3    H1 1766   0.667   1.028   0.756
+  581TIP3    H2 1767   0.538   1.040   0.830
+  582TIP3   OH2 1768   0.836   1.132   1.195
+  582TIP3    H1 1769   0.757   1.159   1.145
+  582TIP3    H2 1770   0.842   1.036   1.175
+  583TIP3   OH2 1771   1.199   1.095   0.971
+  583TIP3    H1 1772   1.284   1.141   0.966
+  583TIP3    H2 1773   1.152   1.137   0.895
+  584TIP3   OH2 1774   1.084   1.181   0.747
+  584TIP3    H1 1775   0.991   1.193   0.721
+  584TIP3    H2 1776   1.124   1.146   0.666
+  585TIP3   OH2 1777   0.895   0.866   1.164
+  585TIP3    H1 1778   0.862   0.774   1.177
+  585TIP3    H2 1779   0.984   0.849   1.134
+  586TIP3   OH2 1780   1.144   0.861   0.791
+  586TIP3    H1 1781   1.149   0.935   0.854
+  586TIP3    H2 1782   1.194   0.793   0.838
+  587TIP3   OH2 1783   0.748   1.190   0.704
+  587TIP3    H1 1784   0.740   1.273   0.755
+  587TIP3    H2 1785   0.725   1.220   0.616
+  588TIP3   OH2 1786   0.570   0.804   1.012
+  588TIP3    H1 1787   0.473   0.797   1.010
+  588TIP3    H2 1788   0.587   0.864   0.937
+  589TIP3   OH2 1789   0.812   0.616   1.222
+  589TIP3    H1 1790   0.719   0.585   1.215
+  589TIP3    H2 1791   0.858   0.530   1.213
+  590TIP3   OH2 1792   0.724   0.617   0.837
+  590TIP3    H1 1793   0.780   0.674   0.780
+  590TIP3    H2 1794   0.684   0.682   0.899
+  591TIP3   OH2 1795   1.267   0.567   1.239
+  591TIP3    H1 1796   1.345   0.614   1.208
+  591TIP3    H2 1797   1.290   0.542   1.330
+  592TIP3   OH2 1798   0.907   0.762   0.664
+  592TIP3    H1 1799   0.949   0.699   0.603
+  592TIP3    H2 1800   0.984   0.795   0.714
+    1SOD    SOD 1801  -0.803   0.535  -0.778
+    1CLA    CLA 1802  -0.538   0.247   0.749
+   0.00000   0.00000   0.00000
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test.pdb	Thu Mar 11 19:54:32 2021 +0000
@@ -0,0 +1,1811 @@
+REMARK  DIHEDRAL 6 0 7 11 $FC  60.0                                                   
+REMARK  DIHEDRAL 0 7 11 15 $FC -60.0                                                  
+REMARK  DIHEDRAL 7 11 15 4 $FC  60.0                                                  
+REMARK  DIHEDRAL 11 15 4 6 $FC -60.0                                                  
+REMARK  DIHEDRAL 15 4 6 0 $FC  60.0                                                   
+REMARK  DIHEDRAL 4 6 0 7 $FC -60.0                                                    
+REMARK   DATE:    10/24/19      2:43:11      CREATED BY USER: apache                  
+ATOM      1  C1  BGLC    1      -0.782   1.463   0.380  1.00  1.00      CARB
+ATOM      2  H1  BGLC    1      -0.775   1.400   1.492  1.00  0.00      CARB
+ATOM      3  O1  BGLC    1      -1.337   2.710   0.046  1.00  0.50      CARB
+ATOM      4  HO1 BGLC    1      -1.260   2.812  -0.905  1.00  0.00      CARB
+ATOM      5  C5  BGLC    1       1.162   0.073   0.328  1.00  1.00      CARB
+ATOM      6  H5  BGLC    1       1.149   0.033   1.445  1.00  0.00      CARB
+ATOM      7  O5  BGLC    1       0.554   1.297  -0.113  1.00  1.00      CARB
+ATOM      8  C2  BGLC    1      -1.643   0.339  -0.171  1.00  1.00      CARB
+ATOM      9  H2  BGLC    1      -1.610   0.391  -1.286  1.00  0.00      CARB
+ATOM     10  O2  BGLC    1      -3.001   0.466   0.233  1.00  0.50      CARB
+ATOM     11  HO2 BGLC    1      -3.560   0.732  -0.506  1.00  0.00      CARB
+ATOM     12  C3  BGLC    1      -1.070  -0.995   0.256  1.00  1.00      CARB
+ATOM     13  H3  BGLC    1      -1.072  -1.034   1.374  1.00  0.00      CARB
+ATOM     14  O3  BGLC    1      -1.854  -2.081  -0.221  1.00  0.50      CARB
+ATOM     15  HO3 BGLC    1      -2.383  -2.412   0.516  1.00  0.00      CARB
+ATOM     16  C4  BGLC    1       0.358  -1.094  -0.224  1.00  1.00      CARB
+ATOM     17  H4  BGLC    1       0.373  -1.035  -1.339  1.00  0.00      CARB
+ATOM     18  O4  BGLC    1       0.954  -2.322   0.160  1.00  0.50      CARB
+ATOM     19  HO4 BGLC    1       0.664  -2.977  -0.495  1.00  0.00      CARB
+ATOM     20  C6  BGLC    1       2.604   0.083  -0.133  1.00  1.00      CARB
+ATOM     21  H61 BGLC    1       3.112  -0.856   0.180  1.00  0.00      CARB
+ATOM     22  H62 BGLC    1       2.647   0.136  -1.245  1.00  0.00      CARB
+ATOM     23  O6  BGLC    1       3.319   1.187   0.412  1.00  0.50      CARB
+ATOM     24  HO6 BGLC    1       2.952   1.993   0.021  1.00  0.00      CARB
+ATOM     25  OH2 TIP3    1      -1.328  -3.419  -6.761  1.00  0.00      SOLV
+ATOM     26  H1  TIP3    1      -1.476  -2.452  -6.760  1.00  0.00      SOLV
+ATOM     27  H2  TIP3    1      -2.081  -3.717  -7.300  1.00  0.00      SOLV
+ATOM     28  OH2 TIP3    2      -2.751  -4.194  -2.655  1.00  0.00      SOLV
+ATOM     29  H1  TIP3    2      -2.410  -4.676  -1.878  1.00  0.00      SOLV
+ATOM     30  H2  TIP3    2      -3.191  -4.916  -3.149  1.00  0.00      SOLV
+ATOM     31  OH2 TIP3    3     -10.493  -4.811  -1.639  1.00  0.00      SOLV
+ATOM     32  H1  TIP3    3     -10.464  -5.550  -1.006  1.00  0.00      SOLV
+ATOM     33  H2  TIP3    3      -9.554  -4.703  -1.869  1.00  0.00      SOLV
+ATOM     34  OH2 TIP3    4       0.924  -1.390  -4.659  1.00  0.00      SOLV
+ATOM     35  H1  TIP3    4       0.549  -2.192  -4.247  1.00  0.00      SOLV
+ATOM     36  H2  TIP3    4       1.486  -1.067  -3.955  1.00  0.00      SOLV
+ATOM     37  OH2 TIP3    5      -9.421   0.213  -3.466  1.00  0.00      SOLV
+ATOM     38  H1  TIP3    5      -9.600  -0.715  -3.737  1.00  0.00      SOLV
+ATOM     39  H2  TIP3    5      -8.730   0.063  -2.806  1.00  0.00      SOLV
+ATOM     40  OH2 TIP3    6     -13.015  -6.771  -7.637  1.00  0.00      SOLV
+ATOM     41  H1  TIP3    6     -12.753  -5.927  -7.249  1.00  0.00      SOLV
+ATOM     42  H2  TIP3    6     -13.837  -6.959  -7.155  1.00  0.00      SOLV
+ATOM     43  OH2 TIP3    7     -11.908  -4.446  -5.293  1.00  0.00      SOLV
+ATOM     44  H1  TIP3    7     -11.483  -5.300  -5.075  1.00  0.00      SOLV
+ATOM     45  H2  TIP3    7     -11.161  -3.835  -5.322  1.00  0.00      SOLV
+ATOM     46  OH2 TIP3    8      -1.850   4.034  -4.410  1.00  0.00      SOLV
+ATOM     47  H1  TIP3    8      -1.485   3.263  -4.889  1.00  0.00      SOLV
+ATOM     48  H2  TIP3    8      -2.319   3.641  -3.665  1.00  0.00      SOLV
+ATOM     49  OH2 TIP3    9      -3.889  -1.683  -2.187  1.00  0.00      SOLV
+ATOM     50  H1  TIP3    9      -3.574  -2.521  -2.585  1.00  0.00      SOLV
+ATOM     51  H2  TIP3    9      -3.180  -1.565  -1.530  1.00  0.00      SOLV
+ATOM     52  OH2 TIP3   10       4.717 -10.280  -1.662  1.00  0.00      SOLV
+ATOM     53  H1  TIP3   10       4.865  -9.558  -1.020  1.00  0.00      SOLV
+ATOM     54  H2  TIP3   10       5.323 -10.024  -2.384  1.00  0.00      SOLV
+ATOM     55  OH2 TIP3   11      -1.084  -7.429  -2.536  1.00  0.00      SOLV
+ATOM     56  H1  TIP3   11      -0.997  -8.398  -2.394  1.00  0.00      SOLV
+ATOM     57  H2  TIP3   11      -1.311  -7.418  -3.486  1.00  0.00      SOLV
+ATOM     58  OH2 TIP3   12      -7.587  -9.418  -5.123  1.00  0.00      SOLV
+ATOM     59  H1  TIP3   12      -7.565  -8.554  -5.584  1.00  0.00      SOLV
+ATOM     60  H2  TIP3   12      -8.016  -9.970  -5.806  1.00  0.00      SOLV
+ATOM     61  OH2 TIP3   13       0.096  -9.008  -6.840  1.00  0.00      SOLV
+ATOM     62  H1  TIP3   13       0.581  -9.248  -6.011  1.00  0.00      SOLV
+ATOM     63  H2  TIP3   13       0.815  -8.572  -7.338  1.00  0.00      SOLV
+ATOM     64  OH2 TIP3   14     -10.874  -6.888  -4.623  1.00  0.00      SOLV
+ATOM     65  H1  TIP3   14     -10.349  -7.478  -4.047  1.00  0.00      SOLV
+ATOM     66  H2  TIP3   14     -10.752  -7.324  -5.494  1.00  0.00      SOLV
+ATOM     67  OH2 TIP3   15      -6.499  -5.457  -4.649  1.00  0.00      SOLV
+ATOM     68  H1  TIP3   15      -5.605  -5.788  -4.420  1.00  0.00      SOLV
+ATOM     69  H2  TIP3   15      -6.824  -6.152  -5.261  1.00  0.00      SOLV
+ATOM     70  OH2 TIP3   16       4.984  -8.526   0.548  1.00  0.00      SOLV
+ATOM     71  H1  TIP3   16       4.220  -7.958   0.308  1.00  0.00      SOLV
+ATOM     72  H2  TIP3   16       5.050  -8.342   1.500  1.00  0.00      SOLV
+ATOM     73  OH2 TIP3   17      -9.153 -10.247  -0.869  1.00  0.00      SOLV
+ATOM     74  H1  TIP3   17      -9.474  -9.719  -1.624  1.00  0.00      SOLV
+ATOM     75  H2  TIP3   17      -9.815 -10.024  -0.182  1.00  0.00      SOLV
+ATOM     76  OH2 TIP3   18      -1.832  -0.805  -7.507  1.00  0.00      SOLV
+ATOM     77  H1  TIP3   18      -2.073  -0.871  -8.455  1.00  0.00      SOLV
+ATOM     78  H2  TIP3   18      -2.333  -0.006  -7.249  1.00  0.00      SOLV
+ATOM     79  OH2 TIP3   19      -6.390  -2.509  -1.253  1.00  0.00      SOLV
+ATOM     80  H1  TIP3   19      -6.948  -1.775  -0.908  1.00  0.00      SOLV
+ATOM     81  H2  TIP3   19      -5.595  -2.024  -1.560  1.00  0.00      SOLV
+ATOM     82  OH2 TIP3   20       1.435  -9.457  -4.594  1.00  0.00      SOLV
+ATOM     83  H1  TIP3   20       1.441 -10.309  -4.112  1.00  0.00      SOLV
+ATOM     84  H2  TIP3   20       1.838  -8.864  -3.929  1.00  0.00      SOLV
+ATOM     85  OH2 TIP3   21      -9.357  -8.696  -3.163  1.00  0.00      SOLV
+ATOM     86  H1  TIP3   21      -8.769  -8.111  -2.635  1.00  0.00      SOLV
+ATOM     87  H2  TIP3   21      -8.709  -9.057  -3.811  1.00  0.00      SOLV
+ATOM     88  OH2 TIP3   22      -8.007  -0.437  -0.325  1.00  0.00      SOLV
+ATOM     89  H1  TIP3   22      -7.920   0.536  -0.247  1.00  0.00      SOLV
+ATOM     90  H2  TIP3   22      -8.922  -0.550   0.002  1.00  0.00      SOLV
+ATOM     91  OH2 TIP3   23     -11.441  -1.187  -9.053  1.00  0.00      SOLV
+ATOM     92  H1  TIP3   23     -11.791  -0.694  -9.819  1.00  0.00      SOLV
+ATOM     93  H2  TIP3   23     -11.912  -0.790  -8.311  1.00  0.00      SOLV
+ATOM     94  OH2 TIP3   24       2.237 -10.976  -0.624  1.00  0.00      SOLV
+ATOM     95  H1  TIP3   24       1.569 -11.044  -1.327  1.00  0.00      SOLV
+ATOM     96  H2  TIP3   24       3.030 -10.770  -1.165  1.00  0.00      SOLV
+ATOM     97  OH2 TIP3   25      -5.503 -12.769  -4.226  1.00  0.00      SOLV
+ATOM     98  H1  TIP3   25      -5.181 -13.687  -4.069  1.00  0.00      SOLV
+ATOM     99  H2  TIP3   25      -6.265 -12.722  -3.627  1.00  0.00      SOLV
+ATOM    100  OH2 TIP3   26      -0.477   2.432  -6.311  1.00  0.00      SOLV
+ATOM    101  H1  TIP3   26      -0.049   1.565  -6.505  1.00  0.00      SOLV
+ATOM    102  H2  TIP3   26       0.335   2.985  -6.219  1.00  0.00      SOLV
+ATOM    103  OH2 TIP3   27       0.766   0.103  -6.960  1.00  0.00      SOLV
+ATOM    104  H1  TIP3   27       0.020  -0.373  -7.359  1.00  0.00      SOLV
+ATOM    105  H2  TIP3   27       0.929  -0.449  -6.165  1.00  0.00      SOLV
+ATOM    106  OH2 TIP3   28      -2.945  -4.224  -8.912  1.00  0.00      SOLV
+ATOM    107  H1  TIP3   28      -3.634  -3.572  -9.158  1.00  0.00      SOLV
+ATOM    108  H2  TIP3   28      -2.366  -4.202  -9.692  1.00  0.00      SOLV
+ATOM    109  OH2 TIP3   29      -2.911  -5.817 -12.225  1.00  0.00      SOLV
+ATOM    110  H1  TIP3   29      -2.192  -5.518 -11.641  1.00  0.00      SOLV
+ATOM    111  H2  TIP3   29      -2.434  -6.106 -13.009  1.00  0.00      SOLV
+ATOM    112  OH2 TIP3   30       4.083  -4.413  -0.627  1.00  0.00      SOLV
+ATOM    113  H1  TIP3   30       3.580  -3.592  -0.698  1.00  0.00      SOLV
+ATOM    114  H2  TIP3   30       4.711  -4.302  -1.375  1.00  0.00      SOLV
+ATOM    115  OH2 TIP3   31       0.711  -4.038  -8.452  1.00  0.00      SOLV
+ATOM    116  H1  TIP3   31       0.026  -3.809  -7.779  1.00  0.00      SOLV
+ATOM    117  H2  TIP3   31       1.373  -4.466  -7.874  1.00  0.00      SOLV
+ATOM    118  OH2 TIP3   32       0.312  -5.962   1.348  1.00  0.00      SOLV
+ATOM    119  H1  TIP3   32       0.288  -5.151   1.900  1.00  0.00      SOLV
+ATOM    120  H2  TIP3   32      -0.376  -5.746   0.678  1.00  0.00      SOLV
+ATOM    121  OH2 TIP3   33      -7.884  -3.548  -6.107  1.00  0.00      SOLV
+ATOM    122  H1  TIP3   33      -8.126  -3.979  -6.959  1.00  0.00      SOLV
+ATOM    123  H2  TIP3   33      -7.345  -4.242  -5.674  1.00  0.00      SOLV
+ATOM    124  OH2 TIP3   34      -6.178   0.318  -3.586  1.00  0.00      SOLV
+ATOM    125  H1  TIP3   34      -6.452   0.202  -4.513  1.00  0.00      SOLV
+ATOM    126  H2  TIP3   34      -5.500  -0.364  -3.466  1.00  0.00      SOLV
+ATOM    127  OH2 TIP3   35      -7.894  -4.467  -2.468  1.00  0.00      SOLV
+ATOM    128  H1  TIP3   35      -7.349  -4.726  -3.245  1.00  0.00      SOLV
+ATOM    129  H2  TIP3   35      -7.328  -3.782  -2.044  1.00  0.00      SOLV
+ATOM    130  OH2 TIP3   36      -6.691  -0.819   2.255  1.00  0.00      SOLV
+ATOM    131  H1  TIP3   36      -7.198  -0.063   2.619  1.00  0.00      SOLV
+ATOM    132  H2  TIP3   36      -6.992  -0.799   1.336  1.00  0.00      SOLV
+ATOM    133  OH2 TIP3   37      -0.684  -4.942 -10.620  1.00  0.00      SOLV
+ATOM    134  H1  TIP3   37      -0.159  -4.560  -9.877  1.00  0.00      SOLV
+ATOM    135  H2  TIP3   37      -0.228  -4.533 -11.391  1.00  0.00      SOLV
+ATOM    136  OH2 TIP3   38      -9.779  -4.332   1.770  1.00  0.00      SOLV
+ATOM    137  H1  TIP3   38      -9.642  -3.459   2.197  1.00  0.00      SOLV
+ATOM    138  H2  TIP3   38     -10.720  -4.260   1.543  1.00  0.00      SOLV
+ATOM    139  OH2 TIP3   39      -3.076   1.691  -7.126  1.00  0.00      SOLV
+ATOM    140  H1  TIP3   39      -2.259   2.134  -6.833  1.00  0.00      SOLV
+ATOM    141  H2  TIP3   39      -3.255   2.132  -7.972  1.00  0.00      SOLV
+ATOM    142  OH2 TIP3   40      -8.528   1.210   2.646  1.00  0.00      SOLV
+ATOM    143  H1  TIP3   40      -8.423   1.755   1.846  1.00  0.00      SOLV
+ATOM    144  H2  TIP3   40      -9.377   1.504   3.012  1.00  0.00      SOLV
+ATOM    145  OH2 TIP3   41       3.228 -12.753 -10.054  1.00  0.00      SOLV
+ATOM    146  H1  TIP3   41       2.262 -12.697 -10.170  1.00  0.00      SOLV
+ATOM    147  H2  TIP3   41       3.552 -12.006 -10.608  1.00  0.00      SOLV
+ATOM    148  OH2 TIP3   42      -8.570  -4.535  -8.626  1.00  0.00      SOLV
+ATOM    149  H1  TIP3   42      -9.110  -3.940  -9.192  1.00  0.00      SOLV
+ATOM    150  H2  TIP3   42      -8.902  -5.397  -8.897  1.00  0.00      SOLV
+ATOM    151  OH2 TIP3   43       4.314   1.489 -11.915  1.00  0.00      SOLV
+ATOM    152  H1  TIP3   43       4.527   2.417 -12.122  1.00  0.00      SOLV
+ATOM    153  H2  TIP3   43       5.188   1.057 -11.958  1.00  0.00      SOLV
+ATOM    154  OH2 TIP3   44     -12.531  -2.276   0.310  1.00  0.00      SOLV
+ATOM    155  H1  TIP3   44     -13.147  -2.459  -0.423  1.00  0.00      SOLV
+ATOM    156  H2  TIP3   44     -12.616  -3.093   0.834  1.00  0.00      SOLV
+ATOM    157  OH2 TIP3   45     -12.646   0.944  -2.748  1.00  0.00      SOLV
+ATOM    158  H1  TIP3   45     -11.866   0.618  -3.218  1.00  0.00      SOLV
+ATOM    159  H2  TIP3   45     -12.239   1.258  -1.914  1.00  0.00      SOLV
+ATOM    160  OH2 TIP3   46       5.450   2.115   3.280  1.00  0.00      SOLV
+ATOM    161  H1  TIP3   46       5.227   1.668   2.456  1.00  0.00      SOLV
+ATOM    162  H2  TIP3   46       4.545   2.243   3.644  1.00  0.00      SOLV
+ATOM    163  OH2 TIP3   47      -3.312   4.488  -8.546  1.00  0.00      SOLV
+ATOM    164  H1  TIP3   47      -3.364   4.544  -9.524  1.00  0.00      SOLV
+ATOM    165  H2  TIP3   47      -3.592   5.381  -8.279  1.00  0.00      SOLV
+ATOM    166  OH2 TIP3   48      -9.515   4.326  -6.393  1.00  0.00      SOLV
+ATOM    167  H1  TIP3   48      -9.370   3.886  -5.525  1.00  0.00      SOLV
+ATOM    168  H2  TIP3   48     -10.035   3.607  -6.828  1.00  0.00      SOLV
+ATOM    169  OH2 TIP3   49      -0.595   4.197 -11.437  1.00  0.00      SOLV
+ATOM    170  H1  TIP3   49      -0.035   3.479 -11.803  1.00  0.00      SOLV
+ATOM    171  H2  TIP3   49      -0.423   4.090 -10.484  1.00  0.00      SOLV
+ATOM    172  OH2 TIP3   50      -0.581   4.123  -8.680  1.00  0.00      SOLV
+ATOM    173  H1  TIP3   50      -1.552   4.186  -8.568  1.00  0.00      SOLV
+ATOM    174  H2  TIP3   50      -0.349   3.489  -7.980  1.00  0.00      SOLV
+ATOM    175  OH2 TIP3   51       2.142  -7.087   3.307  1.00  0.00      SOLV
+ATOM    176  H1  TIP3   51       1.497  -6.702   2.688  1.00  0.00      SOLV
+ATOM    177  H2  TIP3   51       2.148  -8.023   3.028  1.00  0.00      SOLV
+ATOM    178  OH2 TIP3   52     -10.582  -0.413   0.780  1.00  0.00      SOLV
+ATOM    179  H1  TIP3   52     -10.251  -0.793   1.620  1.00  0.00      SOLV
+ATOM    180  H2  TIP3   52     -11.294  -1.062   0.564  1.00  0.00      SOLV
+ATOM    181  OH2 TIP3   53      -8.006 -12.380  -2.307  1.00  0.00      SOLV
+ATOM    182  H1  TIP3   53      -8.708 -12.430  -2.996  1.00  0.00      SOLV
+ATOM    183  H2  TIP3   53      -8.353 -11.637  -1.777  1.00  0.00      SOLV
+ATOM    184  OH2 TIP3   54      -3.544 -12.178   1.720  1.00  0.00      SOLV
+ATOM    185  H1  TIP3   54      -3.345 -13.005   2.212  1.00  0.00      SOLV
+ATOM    186  H2  TIP3   54      -4.273 -12.471   1.141  1.00  0.00      SOLV
+ATOM    187  OH2 TIP3   55      -0.360  -8.669   1.494  1.00  0.00      SOLV
+ATOM    188  H1  TIP3   55      -0.930  -8.771   2.292  1.00  0.00      SOLV
+ATOM    189  H2  TIP3   55      -0.252  -7.699   1.436  1.00  0.00      SOLV
+ATOM    190  OH2 TIP3   56       0.463  -3.875 -12.885  1.00  0.00      SOLV
+ATOM    191  H1  TIP3   56      -0.197  -3.608 -13.564  1.00  0.00      SOLV
+ATOM    192  H2  TIP3   56       0.817  -2.994 -12.653  1.00  0.00      SOLV
+ATOM    193  OH2 TIP3   57      -3.394 -10.169 -11.891  1.00  0.00      SOLV
+ATOM    194  H1  TIP3   57      -3.910 -10.419 -11.101  1.00  0.00      SOLV
+ATOM    195  H2  TIP3   57      -4.117  -9.901 -12.476  1.00  0.00      SOLV
+ATOM    196  OH2 TIP3   58      -7.901  -7.051  -1.494  1.00  0.00      SOLV
+ATOM    197  H1  TIP3   58      -8.588  -7.016  -0.793  1.00  0.00      SOLV
+ATOM    198  H2  TIP3   58      -7.888  -6.118  -1.792  1.00  0.00      SOLV
+ATOM    199  OH2 TIP3   59      -7.853  -7.075  -6.478  1.00  0.00      SOLV
+ATOM    200  H1  TIP3   59      -8.820  -7.140  -6.591  1.00  0.00      SOLV
+ATOM    201  H2  TIP3   59      -7.573  -7.329  -7.385  1.00  0.00      SOLV
+ATOM    202  OH2 TIP3   60      -2.427  -6.706  -7.842  1.00  0.00      SOLV
+ATOM    203  H1  TIP3   60      -2.647  -5.802  -8.163  1.00  0.00      SOLV
+ATOM    204  H2  TIP3   60      -1.761  -6.988  -8.494  1.00  0.00      SOLV
+ATOM    205  OH2 TIP3   61      -3.118  -6.595   3.165  1.00  0.00      SOLV
+ATOM    206  H1  TIP3   61      -3.582  -7.348   3.591  1.00  0.00      SOLV
+ATOM    207  H2  TIP3   61      -2.298  -6.575   3.698  1.00  0.00      SOLV
+ATOM    208  OH2 TIP3   62      -1.487  -7.349  -5.265  1.00  0.00      SOLV
+ATOM    209  H1  TIP3   62      -1.911  -6.937  -6.046  1.00  0.00      SOLV
+ATOM    210  H2  TIP3   62      -0.999  -8.062  -5.723  1.00  0.00      SOLV
+ATOM    211  OH2 TIP3   63     -10.067  -6.964   0.186  1.00  0.00      SOLV
+ATOM    212  H1  TIP3   63     -10.015  -6.466   1.015  1.00  0.00      SOLV
+ATOM    213  H2  TIP3   63     -10.428  -7.822   0.495  1.00  0.00      SOLV
+ATOM    214  OH2 TIP3   64      -6.091  -9.162 -13.233  1.00  0.00      SOLV
+ATOM    215  H1  TIP3   64      -6.609  -9.579 -12.519  1.00  0.00      SOLV
+ATOM    216  H2  TIP3   64      -6.739  -8.534 -13.595  1.00  0.00      SOLV
+ATOM    217  OH2 TIP3   65     -12.976 -10.182  -6.325  1.00  0.00      SOLV
+ATOM    218  H1  TIP3   65     -12.615 -10.199  -5.410  1.00  0.00      SOLV
+ATOM    219  H2  TIP3   65     -12.393  -9.509  -6.697  1.00  0.00      SOLV
+ATOM    220  OH2 TIP3   66     -12.428  -8.755 -10.567  1.00  0.00      SOLV
+ATOM    221  H1  TIP3   66     -11.671  -8.268 -10.946  1.00  0.00      SOLV
+ATOM    222  H2  TIP3   66     -13.038  -8.708 -11.314  1.00  0.00      SOLV
+ATOM    223  OH2 TIP3   67      -1.733  -5.756  -0.528  1.00  0.00      SOLV
+ATOM    224  H1  TIP3   67      -1.391  -6.347  -1.243  1.00  0.00      SOLV
+ATOM    225  H2  TIP3   67      -2.424  -6.337  -0.146  1.00  0.00      SOLV
+ATOM    226  OH2 TIP3   68      -4.765  -9.255  -5.581  1.00  0.00      SOLV
+ATOM    227  H1  TIP3   68      -5.671  -9.490  -5.305  1.00  0.00      SOLV
+ATOM    228  H2  TIP3   68      -4.225  -9.797  -4.972  1.00  0.00      SOLV
+ATOM    229  OH2 TIP3   69     -10.426  -8.001  -7.084  1.00  0.00      SOLV
+ATOM    230  H1  TIP3   69     -11.083  -7.780  -7.770  1.00  0.00      SOLV
+ATOM    231  H2  TIP3   69     -10.059  -8.861  -7.379  1.00  0.00      SOLV
+ATOM    232  OH2 TIP3   70      -7.271  -7.935  -8.997  1.00  0.00      SOLV
+ATOM    233  H1  TIP3   70      -6.300  -7.935  -8.861  1.00  0.00      SOLV
+ATOM    234  H2  TIP3   70      -7.381  -7.396  -9.815  1.00  0.00      SOLV
+ATOM    235  OH2 TIP3   71      -1.302 -10.125  -2.282  1.00  0.00      SOLV
+ATOM    236  H1  TIP3   71      -1.799 -10.174  -1.443  1.00  0.00      SOLV
+ATOM    237  H2  TIP3   71      -1.925 -10.520  -2.917  1.00  0.00      SOLV
+ATOM    238  OH2 TIP3   72      -7.853  -6.612 -11.276  1.00  0.00      SOLV
+ATOM    239  H1  TIP3   72      -8.591  -6.811 -11.869  1.00  0.00      SOLV
+ATOM    240  H2  TIP3   72      -7.147  -6.336 -11.897  1.00  0.00      SOLV
+ATOM    241  OH2 TIP3   73       2.636   5.209   4.067  1.00  0.00      SOLV
+ATOM    242  H1  TIP3   73       2.914   5.637   3.239  1.00  0.00      SOLV
+ATOM    243  H2  TIP3   73       3.357   5.459   4.674  1.00  0.00      SOLV
+ATOM    244  OH2 TIP3   74      -9.751  -1.890   3.126  1.00  0.00      SOLV
+ATOM    245  H1  TIP3   74      -8.965  -1.753   3.684  1.00  0.00      SOLV
+ATOM    246  H2  TIP3   74     -10.462  -1.806   3.791  1.00  0.00      SOLV
+ATOM    247  OH2 TIP3   75      -4.068  -6.488  -3.645  1.00  0.00      SOLV
+ATOM    248  H1  TIP3   75      -3.518  -7.086  -4.176  1.00  0.00      SOLV
+ATOM    249  H2  TIP3   75      -4.410  -7.097  -2.955  1.00  0.00      SOLV
+ATOM    250  OH2 TIP3   76      -9.110 -10.499  -7.261  1.00  0.00      SOLV
+ATOM    251  H1  TIP3   76      -9.696 -11.277  -7.164  1.00  0.00      SOLV
+ATOM    252  H2  TIP3   76      -8.293 -10.916  -7.578  1.00  0.00      SOLV
+ATOM    253  OH2 TIP3   77      -5.283  -7.935  -1.604  1.00  0.00      SOLV
+ATOM    254  H1  TIP3   77      -6.138  -7.473  -1.484  1.00  0.00      SOLV
+ATOM    255  H2  TIP3   77      -4.766  -7.666  -0.815  1.00  0.00      SOLV
+ATOM    256  OH2 TIP3   78      -4.870  -2.301  -9.572  1.00  0.00      SOLV
+ATOM    257  H1  TIP3   78      -5.568  -2.768 -10.084  1.00  0.00      SOLV
+ATOM    258  H2  TIP3   78      -5.353  -2.109  -8.733  1.00  0.00      SOLV
+ATOM    259  OH2 TIP3   79      -0.709  -9.540 -11.746  1.00  0.00      SOLV
+ATOM    260  H1  TIP3   79      -1.656  -9.783 -11.859  1.00  0.00      SOLV
+ATOM    261  H2  TIP3   79      -0.767  -8.795 -11.119  1.00  0.00      SOLV
+ATOM    262  OH2 TIP3   80      -0.455  -7.576  -9.771  1.00  0.00      SOLV
+ATOM    263  H1  TIP3   80       0.431  -7.633  -9.366  1.00  0.00      SOLV
+ATOM    264  H2  TIP3   80      -0.437  -6.678 -10.165  1.00  0.00      SOLV
+ATOM    265  OH2 TIP3   81      -9.409  -2.506  -4.064  1.00  0.00      SOLV
+ATOM    266  H1  TIP3   81      -8.906  -2.789  -4.856  1.00  0.00      SOLV
+ATOM    267  H2  TIP3   81      -9.106  -3.153  -3.409  1.00  0.00      SOLV
+ATOM    268  OH2 TIP3   82      -2.715  -0.821 -10.086  1.00  0.00      SOLV
+ATOM    269  H1  TIP3   82      -3.057   0.101 -10.057  1.00  0.00      SOLV
+ATOM    270  H2  TIP3   82      -3.542  -1.339  -9.964  1.00  0.00      SOLV
+ATOM    271  OH2 TIP3   83     -12.718  -4.503   1.983  1.00  0.00      SOLV
+ATOM    272  H1  TIP3   83     -12.360  -4.876   2.816  1.00  0.00      SOLV
+ATOM    273  H2  TIP3   83     -13.470  -5.102   1.794  1.00  0.00      SOLV
+ATOM    274  OH2 TIP3   84      -5.227  -4.869   3.526  1.00  0.00      SOLV
+ATOM    275  H1  TIP3   84      -5.820  -5.113   2.798  1.00  0.00      SOLV
+ATOM    276  H2  TIP3   84      -4.423  -5.385   3.309  1.00  0.00      SOLV
+ATOM    277  OH2 TIP3   85       4.344  -6.984  -9.928  1.00  0.00      SOLV
+ATOM    278  H1  TIP3   85       3.983  -7.202 -10.823  1.00  0.00      SOLV
+ATOM    279  H2  TIP3   85       4.539  -6.036 -10.097  1.00  0.00      SOLV
+ATOM    280  OH2 TIP3   86       4.662  -1.369   2.694  1.00  0.00      SOLV
+ATOM    281  H1  TIP3   86       4.032  -0.647   2.569  1.00  0.00      SOLV
+ATOM    282  H2  TIP3   86       5.141  -1.387   1.836  1.00  0.00      SOLV
+ATOM    283  OH2 TIP3   87       3.201   1.637  -9.403  1.00  0.00      SOLV
+ATOM    284  H1  TIP3   87       2.533   0.963  -9.227  1.00  0.00      SOLV
+ATOM    285  H2  TIP3   87       3.442   1.456 -10.336  1.00  0.00      SOLV
+ATOM    286  OH2 TIP3   88       0.151  -3.451  -2.917  1.00  0.00      SOLV
+ATOM    287  H1  TIP3   88      -0.811  -3.587  -2.878  1.00  0.00      SOLV
+ATOM    288  H2  TIP3   88       0.444  -4.252  -3.397  1.00  0.00      SOLV
+ATOM    289  OH2 TIP3   89      -7.178   0.608  -6.301  1.00  0.00      SOLV
+ATOM    290  H1  TIP3   89      -6.898   0.851  -7.195  1.00  0.00      SOLV
+ATOM    291  H2  TIP3   89      -8.136   0.521  -6.399  1.00  0.00      SOLV
+ATOM    292  OH2 TIP3   90     -11.945  -4.474 -11.813  1.00  0.00      SOLV
+ATOM    293  H1  TIP3   90     -11.270  -4.000 -11.279  1.00  0.00      SOLV
+ATOM    294  H2  TIP3   90     -12.773  -4.137 -11.427  1.00  0.00      SOLV
+ATOM    295  OH2 TIP3   91      -6.258  -1.752  -7.358  1.00  0.00      SOLV
+ATOM    296  H1  TIP3   91      -6.439  -1.001  -6.773  1.00  0.00      SOLV
+ATOM    297  H2  TIP3   91      -6.828  -2.437  -6.953  1.00  0.00      SOLV
+ATOM    298  OH2 TIP3   92      -5.058   2.675  -0.460  1.00  0.00      SOLV
+ATOM    299  H1  TIP3   92      -4.415   3.314  -0.835  1.00  0.00      SOLV
+ATOM    300  H2  TIP3   92      -4.651   2.495   0.404  1.00  0.00      SOLV
+ATOM    301  OH2 TIP3   93      -6.875   3.389  -7.313  1.00  0.00      SOLV
+ATOM    302  H1  TIP3   93      -7.435   2.958  -6.647  1.00  0.00      SOLV
+ATOM    303  H2  TIP3   93      -5.996   3.276  -6.920  1.00  0.00      SOLV
+ATOM    304  OH2 TIP3   94       0.801  -1.107 -12.390  1.00  0.00      SOLV
+ATOM    305  H1  TIP3   94       1.040  -1.172 -11.435  1.00  0.00      SOLV
+ATOM    306  H2  TIP3   94      -0.155  -0.885 -12.345  1.00  0.00      SOLV
+ATOM    307  OH2 TIP3   95       5.046   4.178 -11.996  1.00  0.00      SOLV
+ATOM    308  H1  TIP3   95       5.678   4.839 -11.647  1.00  0.00      SOLV
+ATOM    309  H2  TIP3   95       4.215   4.561 -11.638  1.00  0.00      SOLV
+ATOM    310  OH2 TIP3   96     -10.896  -9.434   1.236  1.00  0.00      SOLV
+ATOM    311  H1  TIP3   96     -11.681  -9.100   1.725  1.00  0.00      SOLV
+ATOM    312  H2  TIP3   96     -10.718 -10.241   1.752  1.00  0.00      SOLV
+ATOM    313  OH2 TIP3   97       1.641  -1.802  -9.937  1.00  0.00      SOLV
+ATOM    314  H1  TIP3   97       1.211  -2.480  -9.386  1.00  0.00      SOLV
+ATOM    315  H2  TIP3   97       2.562  -1.863  -9.620  1.00  0.00      SOLV
+ATOM    316  OH2 TIP3   98     -11.295   2.047  -0.566  1.00  0.00      SOLV
+ATOM    317  H1  TIP3   98     -11.009   1.237  -0.092  1.00  0.00      SOLV
+ATOM    318  H2  TIP3   98     -11.082   2.735   0.085  1.00  0.00      SOLV
+ATOM    319  OH2 TIP3   99      -4.922   0.164 -13.084  1.00  0.00      SOLV
+ATOM    320  H1  TIP3   99      -5.112  -0.273 -13.929  1.00  0.00      SOLV
+ATOM    321  H2  TIP3   99      -5.795   0.158 -12.662  1.00  0.00      SOLV
+ATOM    322  OH2 TIP3  100      -6.831   0.357 -10.576  1.00  0.00      SOLV
+ATOM    323  H1  TIP3  100      -6.165  -0.134 -10.086  1.00  0.00      SOLV
+ATOM    324  H2  TIP3  100      -6.558   1.289 -10.435  1.00  0.00      SOLV
+ATOM    325  OH2 TIP3  101     -10.026  -3.067 -10.420  1.00  0.00      SOLV
+ATOM    326  H1  TIP3  101     -10.450  -2.344  -9.899  1.00  0.00      SOLV
+ATOM    327  H2  TIP3  101      -9.542  -2.576 -11.109  1.00  0.00      SOLV
+ATOM    328  OH2 TIP3  102      -2.469 -10.055   0.259  1.00  0.00      SOLV
+ATOM    329  H1  TIP3  102      -1.628  -9.813   0.693  1.00  0.00      SOLV
+ATOM    330  H2  TIP3  102      -2.786 -10.806   0.807  1.00  0.00      SOLV
+ATOM    331  OH2 TIP3  103      -1.221 -10.542  -8.634  1.00  0.00      SOLV
+ATOM    332  H1  TIP3  103      -1.280  -9.867  -9.326  1.00  0.00      SOLV
+ATOM    333  H2  TIP3  103      -0.800 -10.014  -7.916  1.00  0.00      SOLV
+ATOM    334  OH2 TIP3  104      -3.722   1.687 -10.054  1.00  0.00      SOLV
+ATOM    335  H1  TIP3  104      -4.556   2.196 -10.031  1.00  0.00      SOLV
+ATOM    336  H2  TIP3  104      -3.370   1.969 -10.923  1.00  0.00      SOLV
+ATOM    337  OH2 TIP3  105      -4.685  -8.248  -8.105  1.00  0.00      SOLV
+ATOM    338  H1  TIP3  105      -3.911  -7.649  -8.031  1.00  0.00      SOLV
+ATOM    339  H2  TIP3  105      -4.724  -8.578  -7.177  1.00  0.00      SOLV
+ATOM    340  OH2 TIP3  106      -3.591  -7.476   0.539  1.00  0.00      SOLV
+ATOM    341  H1  TIP3  106      -3.499  -7.242   1.485  1.00  0.00      SOLV
+ATOM    342  H2  TIP3  106      -3.288  -8.409   0.522  1.00  0.00      SOLV
+ATOM    343  OH2 TIP3  107      -3.481 -11.775  -7.607  1.00  0.00      SOLV
+ATOM    344  H1  TIP3  107      -3.450 -11.349  -6.738  1.00  0.00      SOLV
+ATOM    345  H2  TIP3  107      -2.678 -11.391  -8.022  1.00  0.00      SOLV
+ATOM    346  OH2 TIP3  108      -6.136   2.942  -9.953  1.00  0.00      SOLV
+ATOM    347  H1  TIP3  108      -6.147   3.834 -10.365  1.00  0.00      SOLV
+ATOM    348  H2  TIP3  108      -6.419   3.143  -9.043  1.00  0.00      SOLV
+ATOM    349  OH2 TIP3  109      -7.513 -10.093 -10.878  1.00  0.00      SOLV
+ATOM    350  H1  TIP3  109      -7.689  -9.384 -10.233  1.00  0.00      SOLV
+ATOM    351  H2  TIP3  109      -6.699 -10.472 -10.490  1.00  0.00      SOLV
+ATOM    352  OH2 TIP3  110       2.170  -9.553   1.836  1.00  0.00      SOLV
+ATOM    353  H1  TIP3  110       1.212  -9.371   1.730  1.00  0.00      SOLV
+ATOM    354  H2  TIP3  110       2.360  -9.873   0.933  1.00  0.00      SOLV
+ATOM    355  OH2 TIP3  111       0.891  -5.817  -4.276  1.00  0.00      SOLV
+ATOM    356  H1  TIP3  111       0.053  -6.286  -4.430  1.00  0.00      SOLV
+ATOM    357  H2  TIP3  111       1.367  -6.449  -3.696  1.00  0.00      SOLV
+ATOM    358  OH2 TIP3  112      -9.327   0.255 -11.721  1.00  0.00      SOLV
+ATOM    359  H1  TIP3  112      -8.493   0.325 -11.204  1.00  0.00      SOLV
+ATOM    360  H2  TIP3  112      -9.074  -0.521 -12.260  1.00  0.00      SOLV
+ATOM    361  OH2 TIP3  113     -10.950  -7.139 -12.294  1.00  0.00      SOLV
+ATOM    362  H1  TIP3  113     -11.180  -6.195 -12.208  1.00  0.00      SOLV
+ATOM    363  H2  TIP3  113     -10.956  -7.257 -13.261  1.00  0.00      SOLV
+ATOM    364  OH2 TIP3  114       2.336   3.703  -2.429  1.00  0.00      SOLV
+ATOM    365  H1  TIP3  114       2.168   4.366  -3.131  1.00  0.00      SOLV
+ATOM    366  H2  TIP3  114       3.316   3.695  -2.415  1.00  0.00      SOLV
+ATOM    367  OH2 TIP3  115     -10.145 -12.514  -4.077  1.00  0.00      SOLV
+ATOM    368  H1  TIP3  115     -10.223 -12.449  -5.051  1.00  0.00      SOLV
+ATOM    369  H2  TIP3  115     -10.525 -13.411  -3.963  1.00  0.00      SOLV
+ATOM    370  OH2 TIP3  116     -10.824   2.284  -7.529  1.00  0.00      SOLV
+ATOM    371  H1  TIP3  116     -11.619   2.390  -6.973  1.00  0.00      SOLV
+ATOM    372  H2  TIP3  116     -11.147   2.519  -8.424  1.00  0.00      SOLV
+ATOM    373  OH2 TIP3  117     -11.656   4.481   4.034  1.00  0.00      SOLV
+ATOM    374  H1  TIP3  117     -11.068   4.393   4.810  1.00  0.00      SOLV
+ATOM    375  H2  TIP3  117     -11.611   3.556   3.711  1.00  0.00      SOLV
+ATOM    376  OH2 TIP3  118      -3.349   2.354 -12.728  1.00  0.00      SOLV
+ATOM    377  H1  TIP3  118      -4.008   1.647 -12.906  1.00  0.00      SOLV
+ATOM    378  H2  TIP3  118      -2.787   2.255 -13.512  1.00  0.00      SOLV
+ATOM    379  OH2 TIP3  119      -0.284   0.799   3.908  1.00  0.00      SOLV
+ATOM    380  H1  TIP3  119      -0.981   0.304   4.384  1.00  0.00      SOLV
+ATOM    381  H2  TIP3  119      -0.021   1.417   4.605  1.00  0.00      SOLV
+ATOM    382  OH2 TIP3  120       1.110   2.233 -12.334  1.00  0.00      SOLV
+ATOM    383  H1  TIP3  120       1.415   1.326 -12.461  1.00  0.00      SOLV
+ATOM    384  H2  TIP3  120       1.681   2.731 -12.951  1.00  0.00      SOLV
+ATOM    385  OH2 TIP3  121     -11.956  -2.146   4.820  1.00  0.00      SOLV
+ATOM    386  H1  TIP3  121     -11.721  -3.091   4.764  1.00  0.00      SOLV
+ATOM    387  H2  TIP3  121     -12.840  -2.178   4.400  1.00  0.00      SOLV
+ATOM    388  OH2 TIP3  122      -8.316  -2.141 -12.574  1.00  0.00      SOLV
+ATOM    389  H1  TIP3  122      -7.656  -2.628 -12.043  1.00  0.00      SOLV
+ATOM    390  H2  TIP3  122      -8.148  -2.541 -13.456  1.00  0.00      SOLV
+ATOM    391  OH2 TIP3  123      -5.629  -2.234   4.359  1.00  0.00      SOLV
+ATOM    392  H1  TIP3  123      -5.808  -1.683   3.567  1.00  0.00      SOLV
+ATOM    393  H2  TIP3  123      -5.376  -3.088   3.967  1.00  0.00      SOLV
+ATOM    394  OH2 TIP3  124      -1.895  -0.865 -12.659  1.00  0.00      SOLV
+ATOM    395  H1  TIP3  124      -2.200  -0.965 -11.736  1.00  0.00      SOLV
+ATOM    396  H2  TIP3  124      -2.703  -0.541 -13.087  1.00  0.00      SOLV
+ATOM    397  OH2 TIP3  125     -11.302  -4.865   4.424  1.00  0.00      SOLV
+ATOM    398  H1  TIP3  125     -10.375  -5.085   4.251  1.00  0.00      SOLV
+ATOM    399  H2  TIP3  125     -11.337  -4.847   5.403  1.00  0.00      SOLV
+ATOM    400  OH2 TIP3  126      -6.740  -3.756 -10.913  1.00  0.00      SOLV
+ATOM    401  H1  TIP3  126      -7.250  -4.312 -10.301  1.00  0.00      SOLV
+ATOM    402  H2  TIP3  126      -6.288  -4.433 -11.466  1.00  0.00      SOLV
+ATOM    403  OH2 TIP3  127      -7.476  -5.897   1.698  1.00  0.00      SOLV
+ATOM    404  H1  TIP3  127      -8.226  -5.265   1.693  1.00  0.00      SOLV
+ATOM    405  H2  TIP3  127      -6.847  -5.454   1.084  1.00  0.00      SOLV
+ATOM    406  OH2 TIP3  128      -5.621  -5.638 -12.573  1.00  0.00      SOLV
+ATOM    407  H1  TIP3  128      -5.658  -6.067 -13.435  1.00  0.00      SOLV
+ATOM    408  H2  TIP3  128      -4.651  -5.664 -12.390  1.00  0.00      SOLV
+ATOM    409  OH2 TIP3  129      -2.192  -3.090   5.101  1.00  0.00      SOLV
+ATOM    410  H1  TIP3  129      -1.427  -3.629   4.880  1.00  0.00      SOLV
+ATOM    411  H2  TIP3  129      -2.790  -3.743   5.498  1.00  0.00      SOLV
+ATOM    412  OH2 TIP3  130      -6.873  -8.434   2.491  1.00  0.00      SOLV
+ATOM    413  H1  TIP3  130      -6.804  -8.964   1.669  1.00  0.00      SOLV
+ATOM    414  H2  TIP3  130      -7.087  -7.545   2.125  1.00  0.00      SOLV
+ATOM    415  OH2 TIP3  131      -6.616  -9.782   0.059  1.00  0.00      SOLV
+ATOM    416  H1  TIP3  131      -6.152  -9.285  -0.644  1.00  0.00      SOLV
+ATOM    417  H2  TIP3  131      -7.519  -9.867  -0.315  1.00  0.00      SOLV
+ATOM    418  OH2 TIP3  132      -5.584  -4.658   0.255  1.00  0.00      SOLV
+ATOM    419  H1  TIP3  132      -4.652  -4.727   0.027  1.00  0.00      SOLV
+ATOM    420  H2  TIP3  132      -5.861  -3.860  -0.245  1.00  0.00      SOLV
+ATOM    421  OH2 TIP3  133      -0.937  -6.780   4.965  1.00  0.00      SOLV
+ATOM    422  H1  TIP3  133      -0.578  -7.669   4.826  1.00  0.00      SOLV
+ATOM    423  H2  TIP3  133      -0.146  -6.271   5.222  1.00  0.00      SOLV
+ATOM    424  OH2 TIP3  134       0.642  -3.787   3.046  1.00  0.00      SOLV
+ATOM    425  H1  TIP3  134       0.442  -2.972   2.566  1.00  0.00      SOLV
+ATOM    426  H2  TIP3  134       1.628  -3.752   3.047  1.00  0.00      SOLV
+ATOM    427  OH2 TIP3  135      -8.456  -7.785   4.785  1.00  0.00      SOLV
+ATOM    428  H1  TIP3  135      -9.285  -8.302   4.676  1.00  0.00      SOLV
+ATOM    429  H2  TIP3  135      -8.035  -7.903   3.911  1.00  0.00      SOLV
+ATOM    430  OH2 TIP3  136      -5.891 -12.425   0.182  1.00  0.00      SOLV
+ATOM    431  H1  TIP3  136      -6.039 -11.456   0.261  1.00  0.00      SOLV
+ATOM    432  H2  TIP3  136      -6.143 -12.569  -0.739  1.00  0.00      SOLV
+ATOM    433  OH2 TIP3  137      -4.588  -8.743   4.050  1.00  0.00      SOLV
+ATOM    434  H1  TIP3  137      -5.034  -8.932   4.899  1.00  0.00      SOLV
+ATOM    435  H2  TIP3  137      -5.376  -8.667   3.469  1.00  0.00      SOLV
+ATOM    436  OH2 TIP3  138      -1.865  -9.284   3.609  1.00  0.00      SOLV
+ATOM    437  H1  TIP3  138      -2.809  -9.315   3.859  1.00  0.00      SOLV
+ATOM    438  H2  TIP3  138      -1.453  -9.937   4.209  1.00  0.00      SOLV
+ATOM    439  OH2 TIP3  139      -0.349 -10.836   5.348  1.00  0.00      SOLV
+ATOM    440  H1  TIP3  139      -0.696 -11.717   5.521  1.00  0.00      SOLV
+ATOM    441  H2  TIP3  139      -0.590 -10.354   6.173  1.00  0.00      SOLV
+ATOM    442  OH2 TIP3  140     -10.542  -9.538   4.619  1.00  0.00      SOLV
+ATOM    443  H1  TIP3  140     -10.525 -10.310   4.014  1.00  0.00      SOLV
+ATOM    444  H2  TIP3  140     -10.422  -9.999   5.478  1.00  0.00      SOLV
+ATOM    445  OH2 TIP3  141      -5.042 -11.613   4.909  1.00  0.00      SOLV
+ATOM    446  H1  TIP3  141      -4.787 -11.494   3.987  1.00  0.00      SOLV
+ATOM    447  H2  TIP3  141      -5.685 -10.881   5.064  1.00  0.00      SOLV
+ATOM    448  OH2 TIP3  142      -5.858   5.537 -10.796  1.00  0.00      SOLV
+ATOM    449  H1  TIP3  142      -4.909   5.371 -10.990  1.00  0.00      SOLV
+ATOM    450  H2  TIP3  142      -6.083   6.136 -11.521  1.00  0.00      SOLV
+ATOM    451  OH2 TIP3  143     -12.106  -0.105 -11.493  1.00  0.00      SOLV
+ATOM    452  H1  TIP3  143     -11.166   0.172 -11.551  1.00  0.00      SOLV
+ATOM    453  H2  TIP3  143     -12.245  -0.450 -12.385  1.00  0.00      SOLV
+ATOM    454  OH2 TIP3  144     -12.439   3.065  -5.306  1.00  0.00      SOLV
+ATOM    455  H1  TIP3  144     -13.356   2.870  -5.055  1.00  0.00      SOLV
+ATOM    456  H2  TIP3  144     -12.041   3.204  -4.431  1.00  0.00      SOLV
+ATOM    457  OH2 TIP3  145       5.045   4.025  -2.139  1.00  0.00      SOLV
+ATOM    458  H1  TIP3  145       5.172   4.689  -1.436  1.00  0.00      SOLV
+ATOM    459  H2  TIP3  145       5.918   4.044  -2.569  1.00  0.00      SOLV
+ATOM    460  OH2 TIP3  146       2.908  -0.847   5.581  1.00  0.00      SOLV
+ATOM    461  H1  TIP3  146       2.016  -0.662   5.943  1.00  0.00      SOLV
+ATOM    462  H2  TIP3  146       3.413  -0.101   5.961  1.00  0.00      SOLV
+ATOM    463  OH2 TIP3  147       4.275  -2.421  -9.040  1.00  0.00      SOLV
+ATOM    464  H1  TIP3  147       5.011  -1.777  -8.989  1.00  0.00      SOLV
+ATOM    465  H2  TIP3  147       4.467  -3.000  -8.273  1.00  0.00      SOLV
+ATOM    466  OH2 TIP3  148       4.844  -4.449  -7.185  1.00  0.00      SOLV
+ATOM    467  H1  TIP3  148       3.974  -4.787  -6.879  1.00  0.00      SOLV
+ATOM    468  H2  TIP3  148       5.332  -4.309  -6.348  1.00  0.00      SOLV
+ATOM    469  OH2 TIP3  149       4.833  -1.503  -2.005  1.00  0.00      SOLV
+ATOM    470  H1  TIP3  149       5.205  -2.255  -2.502  1.00  0.00      SOLV
+ATOM    471  H2  TIP3  149       5.144  -0.731  -2.520  1.00  0.00      SOLV
+ATOM    472  OH2 TIP3  150       4.749  -4.405 -10.838  1.00  0.00      SOLV
+ATOM    473  H1  TIP3  150       4.067  -4.201 -11.490  1.00  0.00      SOLV
+ATOM    474  H2  TIP3  150       4.585  -3.691 -10.181  1.00  0.00      SOLV
+ATOM    475  OH2 TIP3  151       3.398  -7.265 -12.429  1.00  0.00      SOLV
+ATOM    476  H1  TIP3  151       3.208  -6.694 -13.193  1.00  0.00      SOLV
+ATOM    477  H2  TIP3  151       2.868  -8.059 -12.649  1.00  0.00      SOLV
+ATOM    478  OH2 TIP3  152       2.303  -5.529  -6.658  1.00  0.00      SOLV
+ATOM    479  H1  TIP3  152       2.180  -6.444  -6.956  1.00  0.00      SOLV
+ATOM    480  H2  TIP3  152       1.841  -5.536  -5.790  1.00  0.00      SOLV
+ATOM    481  OH2 TIP3  153     -12.830  -3.899  -2.719  1.00  0.00      SOLV
+ATOM    482  H1  TIP3  153     -12.569  -3.802  -3.654  1.00  0.00      SOLV
+ATOM    483  H2  TIP3  153     -11.961  -4.025  -2.279  1.00  0.00      SOLV
+ATOM    484  OH2 TIP3  154       3.333  -3.700   3.131  1.00  0.00      SOLV
+ATOM    485  H1  TIP3  154       3.930  -4.434   2.871  1.00  0.00      SOLV
+ATOM    486  H2  TIP3  154       3.868  -2.903   2.923  1.00  0.00      SOLV
+ATOM    487  OH2 TIP3  155       4.627  -6.064   2.790  1.00  0.00      SOLV
+ATOM    488  H1  TIP3  155       3.737  -6.425   2.992  1.00  0.00      SOLV
+ATOM    489  H2  TIP3  155       5.186  -6.803   3.112  1.00  0.00      SOLV
+ATOM    490  OH2 TIP3  156       1.765  -9.431 -12.899  1.00  0.00      SOLV
+ATOM    491  H1  TIP3  156       2.326 -10.124 -12.513  1.00  0.00      SOLV
+ATOM    492  H2  TIP3  156       0.923  -9.555 -12.407  1.00  0.00      SOLV
+ATOM    493  OH2 TIP3  157       2.135  -7.961  -8.406  1.00  0.00      SOLV
+ATOM    494  H1  TIP3  157       2.476  -8.881  -8.305  1.00  0.00      SOLV
+ATOM    495  H2  TIP3  157       2.880  -7.561  -8.898  1.00  0.00      SOLV
+ATOM    496  OH2 TIP3  158       2.511  -7.594  -2.824  1.00  0.00      SOLV
+ATOM    497  H1  TIP3  158       3.481  -7.513  -2.971  1.00  0.00      SOLV
+ATOM    498  H2  TIP3  158       2.478  -7.453  -1.859  1.00  0.00      SOLV
+ATOM    499  OH2 TIP3  159       2.866  -6.825  -0.119  1.00  0.00      SOLV
+ATOM    500  H1  TIP3  159       2.034  -6.558   0.304  1.00  0.00      SOLV
+ATOM    501  H2  TIP3  159       3.305  -5.955  -0.256  1.00  0.00      SOLV
+ATOM    502  OH2 TIP3  160     -12.706  -8.697   3.225  1.00  0.00      SOLV
+ATOM    503  H1  TIP3  160     -11.949  -8.902   3.807  1.00  0.00      SOLV
+ATOM    504  H2  TIP3  160     -13.443  -8.930   3.825  1.00  0.00      SOLV
+ATOM    505  OH2 TIP3  161       5.760 -12.221   4.939  1.00  0.00      SOLV
+ATOM    506  H1  TIP3  161       5.341 -13.081   4.720  1.00  0.00      SOLV
+ATOM    507  H2  TIP3  161       5.254 -11.617   4.353  1.00  0.00      SOLV
+ATOM    508  OH2 TIP3  162       2.941 -10.597  -8.043  1.00  0.00      SOLV
+ATOM    509  H1  TIP3  162       2.997 -11.030  -7.172  1.00  0.00      SOLV
+ATOM    510  H2  TIP3  162       2.663 -11.335  -8.605  1.00  0.00      SOLV
+ATOM    511  OH2 TIP3  163     -11.634 -10.172  -3.966  1.00  0.00      SOLV
+ATOM    512  H1  TIP3  163     -11.178 -11.024  -3.827  1.00  0.00      SOLV
+ATOM    513  H2  TIP3  163     -11.017  -9.558  -3.535  1.00  0.00      SOLV
+ATOM    514  OH2 TIP3  164     -13.299  -6.551  -3.242  1.00  0.00      SOLV
+ATOM    515  H1  TIP3  164     -12.420  -6.777  -3.595  1.00  0.00      SOLV
+ATOM    516  H2  TIP3  164     -13.143  -5.644  -2.909  1.00  0.00      SOLV
+ATOM    517  OH2 TIP3  165       4.341 -10.706   3.193  1.00  0.00      SOLV
+ATOM    518  H1  TIP3  165       3.495 -10.231   3.065  1.00  0.00      SOLV
+ATOM    519  H2  TIP3  165       4.254 -11.364   2.470  1.00  0.00      SOLV
+ATOM    520  OH2 TIP3  166       4.104 -10.650 -11.515  1.00  0.00      SOLV
+ATOM    521  H1  TIP3  166       4.358 -10.857 -12.432  1.00  0.00      SOLV
+ATOM    522  H2  TIP3  166       4.901 -10.189 -11.189  1.00  0.00      SOLV
+ATOM    523  OH2 TIP3  167     -13.359 -11.011  -9.300  1.00  0.00      SOLV
+ATOM    524  H1  TIP3  167     -13.347 -10.839  -8.353  1.00  0.00      SOLV
+ATOM    525  H2  TIP3  167     -12.833 -10.256  -9.656  1.00  0.00      SOLV
+ATOM    526  OH2 TIP3  168       1.621   4.126  -6.440  1.00  0.00      SOLV
+ATOM    527  H1  TIP3  168       2.350   4.151  -7.092  1.00  0.00      SOLV
+ATOM    528  H2  TIP3  168       1.977   4.657  -5.709  1.00  0.00      SOLV
+ATOM    529  OH2 TIP3  169     -11.263   1.784   3.683  1.00  0.00      SOLV
+ATOM    530  H1  TIP3  169     -11.857   1.153   3.260  1.00  0.00      SOLV
+ATOM    531  H2  TIP3  169     -11.496   1.661   4.616  1.00  0.00      SOLV
+ATOM    532  OH2 TIP3  170      -7.778   2.304   0.121  1.00  0.00      SOLV
+ATOM    533  H1  TIP3  170      -8.022   3.237  -0.054  1.00  0.00      SOLV
+ATOM    534  H2  TIP3  170      -6.805   2.368   0.043  1.00  0.00      SOLV
+ATOM    535  OH2 TIP3  171      -4.191   3.801   2.993  1.00  0.00      SOLV
+ATOM    536  H1  TIP3  171      -3.988   3.179   3.732  1.00  0.00      SOLV
+ATOM    537  H2  TIP3  171      -3.302   4.158   2.819  1.00  0.00      SOLV
+ATOM    538  OH2 TIP3  172      -1.726   4.911   2.383  1.00  0.00      SOLV
+ATOM    539  H1  TIP3  172      -1.198   4.217   1.959  1.00  0.00      SOLV
+ATOM    540  H2  TIP3  172      -1.160   5.171   3.144  1.00  0.00      SOLV
+ATOM    541  OH2 TIP3  173       3.707 -12.474   1.191  1.00  0.00      SOLV
+ATOM    542  H1  TIP3  173       3.086 -11.963   0.627  1.00  0.00      SOLV
+ATOM    543  H2  TIP3  173       3.170 -13.246   1.413  1.00  0.00      SOLV
+ATOM    544  OH2 TIP3  174     -11.075   5.258   0.481  1.00  0.00      SOLV
+ATOM    545  H1  TIP3  174     -12.024   5.460   0.371  1.00  0.00      SOLV
+ATOM    546  H2  TIP3  174     -10.873   5.799   1.266  1.00  0.00      SOLV
+ATOM    547  OH2 TIP3  175      -8.381   4.946  -0.408  1.00  0.00      SOLV
+ATOM    548  H1  TIP3  175      -9.318   5.091  -0.160  1.00  0.00      SOLV
+ATOM    549  H2  TIP3  175      -8.327   5.429  -1.257  1.00  0.00      SOLV
+ATOM    550  OH2 TIP3  176      -3.485   4.572  -1.755  1.00  0.00      SOLV
+ATOM    551  H1  TIP3  176      -4.004   5.181  -2.291  1.00  0.00      SOLV
+ATOM    552  H2  TIP3  176      -3.215   5.151  -1.009  1.00  0.00      SOLV
+ATOM    553  OH2 TIP3  177       1.659   4.839  -0.068  1.00  0.00      SOLV
+ATOM    554  H1  TIP3  177       1.219   5.576  -0.500  1.00  0.00      SOLV
+ATOM    555  H2  TIP3  177       1.799   4.240  -0.835  1.00  0.00      SOLV
+ATOM    556  OH2 TIP3  178     -11.124   3.706  -2.866  1.00  0.00      SOLV
+ATOM    557  H1  TIP3  178     -11.219   3.218  -2.024  1.00  0.00      SOLV
+ATOM    558  H2  TIP3  178     -10.270   3.358  -3.193  1.00  0.00      SOLV
+ATOM    559  OH2 TIP3  179      -8.860   2.816  -4.192  1.00  0.00      SOLV
+ATOM    560  H1  TIP3  179      -9.043   1.862  -4.026  1.00  0.00      SOLV
+ATOM    561  H2  TIP3  179      -7.997   2.919  -3.734  1.00  0.00      SOLV
+ATOM    562  OH2 TIP3  180      -6.406   2.956  -2.983  1.00  0.00      SOLV
+ATOM    563  H1  TIP3  180      -6.239   2.010  -3.206  1.00  0.00      SOLV
+ATOM    564  H2  TIP3  180      -6.068   2.961  -2.068  1.00  0.00      SOLV
+ATOM    565  OH2 TIP3  181      -3.172 -11.161  -4.284  1.00  0.00      SOLV
+ATOM    566  H1  TIP3  181      -3.880 -11.828  -4.179  1.00  0.00      SOLV
+ATOM    567  H2  TIP3  181      -2.413 -11.702  -4.601  1.00  0.00      SOLV
+ATOM    568  OH2 TIP3  182       1.978 -11.939  -3.572  1.00  0.00      SOLV
+ATOM    569  H1  TIP3  182       2.654 -11.949  -4.275  1.00  0.00      SOLV
+ATOM    570  H2  TIP3  182       1.590 -12.827  -3.688  1.00  0.00      SOLV
+ATOM    571  OH2 TIP3  183       3.694 -12.250  -5.772  1.00  0.00      SOLV
+ATOM    572  H1  TIP3  183       4.326 -12.978  -5.758  1.00  0.00      SOLV
+ATOM    573  H2  TIP3  183       4.317 -11.481  -5.744  1.00  0.00      SOLV
+ATOM    574  OH2 TIP3  184     -10.773 -12.735  -6.777  1.00  0.00      SOLV
+ATOM    575  H1  TIP3  184     -11.736 -12.834  -6.687  1.00  0.00      SOLV
+ATOM    576  H2  TIP3  184     -10.546 -13.565  -7.230  1.00  0.00      SOLV
+ATOM    577  OH2 TIP3  185     -12.140 -12.787 -11.246  1.00  0.00      SOLV
+ATOM    578  H1  TIP3  185     -11.348 -12.238 -11.439  1.00  0.00      SOLV
+ATOM    579  H2  TIP3  185     -12.526 -12.295 -10.496  1.00  0.00      SOLV
+ATOM    580  OH2 TIP3  186      -6.277 -11.982  -6.826  1.00  0.00      SOLV
+ATOM    581  H1  TIP3  186      -5.385 -12.148  -7.163  1.00  0.00      SOLV
+ATOM    582  H2  TIP3  186      -6.180 -12.292  -5.906  1.00  0.00      SOLV
+ATOM    583  OH2 TIP3  187      -0.979 -12.515  -5.234  1.00  0.00      SOLV
+ATOM    584  H1  TIP3  187      -0.332 -12.294  -5.912  1.00  0.00      SOLV
+ATOM    585  H2  TIP3  187      -0.468 -13.143  -4.699  1.00  0.00      SOLV
+ATOM    586  OH2 TIP3  188       0.551 -12.534  -9.474  1.00  0.00      SOLV
+ATOM    587  H1  TIP3  188      -0.085 -11.809  -9.322  1.00  0.00      SOLV
+ATOM    588  H2  TIP3  188       0.698 -12.870  -8.560  1.00  0.00      SOLV
+ATOM    589  OH2 TIP3  189     -11.598   3.468  -9.915  1.00  0.00      SOLV
+ATOM    590  H1  TIP3  189     -12.513   3.138 -10.036  1.00  0.00      SOLV
+ATOM    591  H2  TIP3  189     -11.750   4.433  -9.995  1.00  0.00      SOLV
+ATOM    592  OH2 TIP3  190      -9.945 -11.262 -11.855  1.00  0.00      SOLV
+ATOM    593  H1  TIP3  190      -9.763 -11.011 -12.771  1.00  0.00      SOLV
+ATOM    594  H2  TIP3  190      -9.137 -10.940 -11.409  1.00  0.00      SOLV
+ATOM    595  OH2 TIP3  191      -5.014 -10.490  -9.657  1.00  0.00      SOLV
+ATOM    596  H1  TIP3  191      -4.724 -11.115  -8.970  1.00  0.00      SOLV
+ATOM    597  H2  TIP3  191      -4.914  -9.644  -9.170  1.00  0.00      SOLV
+ATOM    598  OH2 TIP3  192      -3.286   4.678 -11.287  1.00  0.00      SOLV
+ATOM    599  H1  TIP3  192      -2.308   4.753 -11.383  1.00  0.00      SOLV
+ATOM    600  H2  TIP3  192      -3.415   3.924 -11.904  1.00  0.00      SOLV
+ATOM    601  OH2 TIP3  193       3.637   4.110  -8.391  1.00  0.00      SOLV
+ATOM    602  H1  TIP3  193       3.487   3.182  -8.697  1.00  0.00      SOLV
+ATOM    603  H2  TIP3  193       3.478   4.599  -9.223  1.00  0.00      SOLV
+ATOM    604  OH2 TIP3  194     -10.466 -11.734   3.004  1.00  0.00      SOLV
+ATOM    605  H1  TIP3  194     -11.148 -12.394   2.839  1.00  0.00      SOLV
+ATOM    606  H2  TIP3  194      -9.833 -12.233   3.568  1.00  0.00      SOLV
+ATOM    607  OH2 TIP3  195      -8.668 -13.132   4.613  1.00  0.00      SOLV
+ATOM    608  H1  TIP3  195      -7.724 -13.115   4.818  1.00  0.00      SOLV
+ATOM    609  H2  TIP3  195      -8.843 -14.091   4.720  1.00  0.00      SOLV
+ATOM    610  OH2 TIP3  196      -9.877   2.972 -12.209  1.00  0.00      SOLV
+ATOM    611  H1  TIP3  196     -10.420   3.105 -11.414  1.00  0.00      SOLV
+ATOM    612  H2  TIP3  196      -9.584   2.051 -12.099  1.00  0.00      SOLV
+ATOM    613  OH2 TIP3  197       2.782   2.477   3.757  1.00  0.00      SOLV
+ATOM    614  H1  TIP3  197       2.030   2.176   3.227  1.00  0.00      SOLV
+ATOM    615  H2  TIP3  197       2.600   3.436   3.850  1.00  0.00      SOLV
+ATOM    616  OH2 TIP3  198       8.272  -4.852  -1.564  1.00  0.00      SOLV
+ATOM    617  H1  TIP3  198       8.352  -5.492  -0.832  1.00  0.00      SOLV
+ATOM    618  H2  TIP3  198       9.212  -4.688  -1.781  1.00  0.00      SOLV
+ATOM    619  OH2 TIP3  199       9.472  -0.277  -3.405  1.00  0.00      SOLV
+ATOM    620  H1  TIP3  199       9.097  -1.142  -3.648  1.00  0.00      SOLV
+ATOM    621  H2  TIP3  199      10.416  -0.510  -3.283  1.00  0.00      SOLV
+ATOM    622  OH2 TIP3  200       6.309  -6.745  -7.934  1.00  0.00      SOLV
+ATOM    623  H1  TIP3  200       6.014  -5.855  -7.663  1.00  0.00      SOLV
+ATOM    624  H2  TIP3  200       5.575  -6.984  -8.526  1.00  0.00      SOLV
+ATOM    625  OH2 TIP3  201       6.819  -4.340  -5.135  1.00  0.00      SOLV
+ATOM    626  H1  TIP3  201       7.147  -5.251  -4.985  1.00  0.00      SOLV
+ATOM    627  H2  TIP3  201       7.629  -3.811  -4.965  1.00  0.00      SOLV
+ATOM    628  OH2 TIP3  202      10.688  -9.743  -5.177  1.00  0.00      SOLV
+ATOM    629  H1  TIP3  202      11.269  -9.088  -5.598  1.00  0.00      SOLV
+ATOM    630  H2  TIP3  202      10.236 -10.123  -5.954  1.00  0.00      SOLV
+ATOM    631  OH2 TIP3  203       7.562  -6.949  -4.507  1.00  0.00      SOLV
+ATOM    632  H1  TIP3  203       8.163  -7.439  -3.914  1.00  0.00      SOLV
+ATOM    633  H2  TIP3  203       7.908  -7.240  -5.377  1.00  0.00      SOLV
+ATOM    634  OH2 TIP3  204      11.792  -5.502  -4.788  1.00  0.00      SOLV
+ATOM    635  H1  TIP3  204      12.496  -5.930  -4.247  1.00  0.00      SOLV
+ATOM    636  H2  TIP3  204      11.623  -6.221  -5.426  1.00  0.00      SOLV
+ATOM    637  OH2 TIP3  205       9.647 -10.209  -0.849  1.00  0.00      SOLV
+ATOM    638  H1  TIP3  205       9.353  -9.675  -1.611  1.00  0.00      SOLV
+ATOM    639  H2  TIP3  205       8.951  -9.984  -0.193  1.00  0.00      SOLV
+ATOM    640  OH2 TIP3  206      12.001  -2.423  -1.177  1.00  0.00      SOLV
+ATOM    641  H1  TIP3  206      11.604  -1.699  -0.646  1.00  0.00      SOLV
+ATOM    642  H2  TIP3  206      12.216  -1.928  -1.996  1.00  0.00      SOLV
+ATOM    643  OH2 TIP3  207       9.265  -8.698  -3.134  1.00  0.00      SOLV
+ATOM    644  H1  TIP3  207       9.934  -8.184  -2.626  1.00  0.00      SOLV
+ATOM    645  H2  TIP3  207       9.839  -9.123  -3.819  1.00  0.00      SOLV
+ATOM    646  OH2 TIP3  208      10.820  -0.378   0.135  1.00  0.00      SOLV
+ATOM    647  H1  TIP3  208      10.893   0.580  -0.063  1.00  0.00      SOLV
+ATOM    648  H2  TIP3  208       9.863  -0.440   0.335  1.00  0.00      SOLV
+ATOM    649  OH2 TIP3  209       6.562  -0.772  -9.219  1.00  0.00      SOLV
+ATOM    650  H1  TIP3  209       6.498  -0.288 -10.065  1.00  0.00      SOLV
+ATOM    651  H2  TIP3  209       6.771  -0.045  -8.595  1.00  0.00      SOLV
+ATOM    652  OH2 TIP3  210      11.032  -3.281  -6.238  1.00  0.00      SOLV
+ATOM    653  H1  TIP3  210      10.863  -3.594  -7.150  1.00  0.00      SOLV
+ATOM    654  H2  TIP3  210      11.448  -4.068  -5.825  1.00  0.00      SOLV
+ATOM    655  OH2 TIP3  211      12.242  -0.743  -3.316  1.00  0.00      SOLV
+ATOM    656  H1  TIP3  211      12.461  -1.040  -4.224  1.00  0.00      SOLV
+ATOM    657  H2  TIP3  211      13.017  -0.161  -3.143  1.00  0.00      SOLV
+ATOM    658  OH2 TIP3  212      10.890  -4.601  -2.305  1.00  0.00      SOLV
+ATOM    659  H1  TIP3  212      11.370  -4.755  -3.146  1.00  0.00      SOLV
+ATOM    660  H2  TIP3  212      11.429  -3.872  -1.909  1.00  0.00      SOLV
+ATOM    661  OH2 TIP3  213      12.196  -0.205   2.517  1.00  0.00      SOLV
+ATOM    662  H1  TIP3  213      11.607   0.532   2.783  1.00  0.00      SOLV
+ATOM    663  H2  TIP3  213      11.865  -0.358   1.608  1.00  0.00      SOLV
+ATOM    664  OH2 TIP3  214       9.239  -4.397   2.000  1.00  0.00      SOLV
+ATOM    665  H1  TIP3  214       9.302  -3.490   2.364  1.00  0.00      SOLV
+ATOM    666  H2  TIP3  214       8.339  -4.363   1.614  1.00  0.00      SOLV
+ATOM    667  OH2 TIP3  215      10.326   1.756   2.870  1.00  0.00      SOLV
+ATOM    668  H1  TIP3  215      10.191   1.977   1.933  1.00  0.00      SOLV
+ATOM    669  H2  TIP3  215       9.421   1.499   3.167  1.00  0.00      SOLV
+ATOM    670  OH2 TIP3  216      10.242  -4.221  -8.781  1.00  0.00      SOLV
+ATOM    671  H1  TIP3  216       9.650  -3.562  -9.209  1.00  0.00      SOLV
+ATOM    672  H2  TIP3  216       9.683  -5.006  -8.797  1.00  0.00      SOLV
+ATOM    673  OH2 TIP3  217       6.073  -1.813   0.430  1.00  0.00      SOLV
+ATOM    674  H1  TIP3  217       5.643  -1.755  -0.452  1.00  0.00      SOLV
+ATOM    675  H2  TIP3  217       6.234  -2.775   0.528  1.00  0.00      SOLV
+ATOM    676  OH2 TIP3  218       6.035   0.831  -2.962  1.00  0.00      SOLV
+ATOM    677  H1  TIP3  218       6.984   0.722  -2.808  1.00  0.00      SOLV
+ATOM    678  H2  TIP3  218       5.787   1.427  -2.237  1.00  0.00      SOLV
+ATOM    679  OH2 TIP3  219       8.987   3.364  -6.646  1.00  0.00      SOLV
+ATOM    680  H1  TIP3  219       9.198   3.002  -5.757  1.00  0.00      SOLV
+ATOM    681  H2  TIP3  219       8.366   2.684  -6.978  1.00  0.00      SOLV
+ATOM    682  OH2 TIP3  220       8.221  -0.220   1.004  1.00  0.00      SOLV
+ATOM    683  H1  TIP3  220       8.448  -0.619   1.866  1.00  0.00      SOLV
+ATOM    684  H2  TIP3  220       7.434  -0.759   0.766  1.00  0.00      SOLV
+ATOM    685  OH2 TIP3  221      10.578 -12.465  -2.132  1.00  0.00      SOLV
+ATOM    686  H1  TIP3  221      10.015 -12.396  -2.926  1.00  0.00      SOLV
+ATOM    687  H2  TIP3  221      10.280 -11.664  -1.649  1.00  0.00      SOLV
+ATOM    688  OH2 TIP3  222      10.764  -7.261  -1.382  1.00  0.00      SOLV
+ATOM    689  H1  TIP3  222      10.094  -7.095  -0.685  1.00  0.00      SOLV
+ATOM    690  H2  TIP3  222      10.934  -6.362  -1.719  1.00  0.00      SOLV
+ATOM    691  OH2 TIP3  223      11.323  -7.444  -6.697  1.00  0.00      SOLV
+ATOM    692  H1  TIP3  223      10.341  -7.434  -6.657  1.00  0.00      SOLV
+ATOM    693  H2  TIP3  223      11.441  -7.757  -7.622  1.00  0.00      SOLV
+ATOM    694  OH2 TIP3  224       8.697  -6.854   0.360  1.00  0.00      SOLV
+ATOM    695  H1  TIP3  224       8.777  -6.523   1.267  1.00  0.00      SOLV
+ATOM    696  H2  TIP3  224       8.319  -7.747   0.514  1.00  0.00      SOLV
+ATOM    697  OH2 TIP3  225      12.157  -8.861 -12.640  1.00  0.00      SOLV
+ATOM    698  H1  TIP3  225      11.872  -9.595 -12.068  1.00  0.00      SOLV
+ATOM    699  H2  TIP3  225      11.577  -8.963 -13.403  1.00  0.00      SOLV
+ATOM    700  OH2 TIP3  226       5.436 -10.229  -5.785  1.00  0.00      SOLV
+ATOM    701  H1  TIP3  226       5.911 -10.142  -4.932  1.00  0.00      SOLV
+ATOM    702  H2  TIP3  226       5.793  -9.495  -6.286  1.00  0.00      SOLV
+ATOM    703  OH2 TIP3  227       6.126  -9.121 -10.378  1.00  0.00      SOLV
+ATOM    704  H1  TIP3  227       6.838  -8.702 -10.908  1.00  0.00      SOLV
+ATOM    705  H2  TIP3  227       5.567  -8.345 -10.186  1.00  0.00      SOLV
+ATOM    706  OH2 TIP3  228       8.610  -7.806  -6.882  1.00  0.00      SOLV
+ATOM    707  H1  TIP3  228       7.830  -7.494  -7.397  1.00  0.00      SOLV
+ATOM    708  H2  TIP3  228       8.670  -8.749  -7.145  1.00  0.00      SOLV
+ATOM    709  OH2 TIP3  229      11.913  -7.904  -9.311  1.00  0.00      SOLV
+ATOM    710  H1  TIP3  229      12.868  -7.713  -9.234  1.00  0.00      SOLV
+ATOM    711  H2  TIP3  229      11.658  -7.293 -10.035  1.00  0.00      SOLV
+ATOM    712  OH2 TIP3  230      11.141  -6.524 -11.578  1.00  0.00      SOLV
+ATOM    713  H1  TIP3  230      10.233  -6.574 -11.892  1.00  0.00      SOLV
+ATOM    714  H2  TIP3  230      11.581  -7.205 -12.136  1.00  0.00      SOLV
+ATOM    715  OH2 TIP3  231       8.990  -1.946   3.307  1.00  0.00      SOLV
+ATOM    716  H1  TIP3  231       9.637  -2.031   4.033  1.00  0.00      SOLV
+ATOM    717  H2  TIP3  231       8.188  -1.710   3.813  1.00  0.00      SOLV
+ATOM    718  OH2 TIP3  232       9.296 -10.427  -7.516  1.00  0.00      SOLV
+ATOM    719  H1  TIP3  232       8.896 -11.293  -7.276  1.00  0.00      SOLV
+ATOM    720  H2  TIP3  232       9.645 -10.624  -8.396  1.00  0.00      SOLV
+ATOM    721  OH2 TIP3  233       9.095  -3.000  -4.260  1.00  0.00      SOLV
+ATOM    722  H1  TIP3  233       9.748  -3.013  -4.993  1.00  0.00      SOLV
+ATOM    723  H2  TIP3  233       9.556  -3.501  -3.571  1.00  0.00      SOLV
+ATOM    724  OH2 TIP3  234       6.499  -4.445   1.355  1.00  0.00      SOLV
+ATOM    725  H1  TIP3  234       6.342  -4.734   2.274  1.00  0.00      SOLV
+ATOM    726  H2  TIP3  234       5.768  -4.899   0.907  1.00  0.00      SOLV
+ATOM    727  OH2 TIP3  235      11.523   1.017  -6.837  1.00  0.00      SOLV
+ATOM    728  H1  TIP3  235      11.610   1.856  -7.324  1.00  0.00      SOLV
+ATOM    729  H2  TIP3  235      10.682   1.139  -6.386  1.00  0.00      SOLV
+ATOM    730  OH2 TIP3  236       7.433  -4.762 -11.538  1.00  0.00      SOLV
+ATOM    731  H1  TIP3  236       7.894  -4.028 -11.078  1.00  0.00      SOLV
+ATOM    732  H2  TIP3  236       6.531  -4.674 -11.164  1.00  0.00      SOLV
+ATOM    733  OH2 TIP3  237      12.855  -1.202  -5.918  1.00  0.00      SOLV
+ATOM    734  H1  TIP3  237      12.393  -0.412  -6.274  1.00  0.00      SOLV
+ATOM    735  H2  TIP3  237      12.224  -1.919  -6.122  1.00  0.00      SOLV
+ATOM    736  OH2 TIP3  238      11.485   3.695  -7.775  1.00  0.00      SOLV
+ATOM    737  H1  TIP3  238      10.557   3.717  -7.461  1.00  0.00      SOLV
+ATOM    738  H2  TIP3  238      11.859   4.461  -7.284  1.00  0.00      SOLV
+ATOM    739  OH2 TIP3  239       7.622  -9.412   0.805  1.00  0.00      SOLV
+ATOM    740  H1  TIP3  239       6.671  -9.222   0.660  1.00  0.00      SOLV
+ATOM    741  H2  TIP3  239       7.592 -10.092   1.500  1.00  0.00      SOLV
+ATOM    742  OH2 TIP3  240       7.656   2.183  -0.740  1.00  0.00      SOLV
+ATOM    743  H1  TIP3  240       7.895   1.364  -0.267  1.00  0.00      SOLV
+ATOM    744  H2  TIP3  240       7.707   2.837  -0.029  1.00  0.00      SOLV
+ATOM    745  OH2 TIP3  241      13.321   1.062 -13.945  1.00  0.00      SOLV
+ATOM    746  H1  TIP3  241      13.160   0.101 -13.957  1.00  0.00      SOLV
+ATOM    747  H2  TIP3  241      13.157   1.288 -13.016  1.00  0.00      SOLV
+ATOM    748  OH2 TIP3  242      12.083   0.536 -10.939  1.00  0.00      SOLV
+ATOM    749  H1  TIP3  242      12.961   0.129 -10.868  1.00  0.00      SOLV
+ATOM    750  H2  TIP3  242      12.261   1.427 -10.573  1.00  0.00      SOLV
+ATOM    751  OH2 TIP3  243       8.490  -2.557 -10.091  1.00  0.00      SOLV
+ATOM    752  H1  TIP3  243       7.793  -2.031  -9.641  1.00  0.00      SOLV
+ATOM    753  H2  TIP3  243       8.966  -1.838 -10.547  1.00  0.00      SOLV
+ATOM    754  OH2 TIP3  244      12.698   3.071 -10.156  1.00  0.00      SOLV
+ATOM    755  H1  TIP3  244      12.554   3.824 -10.766  1.00  0.00      SOLV
+ATOM    756  H2  TIP3  244      12.213   3.358  -9.349  1.00  0.00      SOLV
+ATOM    757  OH2 TIP3  245      11.186 -10.342 -10.429  1.00  0.00      SOLV
+ATOM    758  H1  TIP3  245      11.290  -9.498  -9.944  1.00  0.00      SOLV
+ATOM    759  H2  TIP3  245      11.980 -10.819 -10.102  1.00  0.00      SOLV
+ATOM    760  OH2 TIP3  246       9.437  -0.158 -11.448  1.00  0.00      SOLV
+ATOM    761  H1  TIP3  246      10.287   0.222 -11.140  1.00  0.00      SOLV
+ATOM    762  H2  TIP3  246       9.804  -0.868 -12.020  1.00  0.00      SOLV
+ATOM    763  OH2 TIP3  247       7.768  -7.529 -12.038  1.00  0.00      SOLV
+ATOM    764  H1  TIP3  247       7.718  -6.559 -11.951  1.00  0.00      SOLV
+ATOM    765  H2  TIP3  247       7.936  -7.638 -12.995  1.00  0.00      SOLV
+ATOM    766  OH2 TIP3  248       8.486 -12.369  -4.078  1.00  0.00      SOLV
+ATOM    767  H1  TIP3  248       8.543 -12.442  -5.054  1.00  0.00      SOLV
+ATOM    768  H2  TIP3  248       8.078 -13.237  -3.883  1.00  0.00      SOLV
+ATOM    769  OH2 TIP3  249       7.105   1.555  -7.684  1.00  0.00      SOLV
+ATOM    770  H1  TIP3  249       6.488   1.941  -7.039  1.00  0.00      SOLV
+ATOM    771  H2  TIP3  249       6.997   2.156  -8.460  1.00  0.00      SOLV
+ATOM    772  OH2 TIP3  250       6.843   4.488   3.878  1.00  0.00      SOLV
+ATOM    773  H1  TIP3  250       7.431   4.125   4.583  1.00  0.00      SOLV
+ATOM    774  H2  TIP3  250       6.381   3.671   3.593  1.00  0.00      SOLV
+ATOM    775  OH2 TIP3  251      11.038   3.093   5.171  1.00  0.00      SOLV
+ATOM    776  H1  TIP3  251      11.818   2.561   5.422  1.00  0.00      SOLV
+ATOM    777  H2  TIP3  251      10.847   2.687   4.300  1.00  0.00      SOLV
+ATOM    778  OH2 TIP3  252       6.517  -1.893   4.660  1.00  0.00      SOLV
+ATOM    779  H1  TIP3  252       6.607  -2.858   4.522  1.00  0.00      SOLV
+ATOM    780  H2  TIP3  252       5.790  -1.677   4.037  1.00  0.00      SOLV
+ATOM    781  OH2 TIP3  253      10.675  -2.300 -12.504  1.00  0.00      SOLV
+ATOM    782  H1  TIP3  253      11.205  -2.899 -11.949  1.00  0.00      SOLV
+ATOM    783  H2  TIP3  253      11.346  -2.044 -13.171  1.00  0.00      SOLV
+ATOM    784  OH2 TIP3  254      12.712  -2.629   3.552  1.00  0.00      SOLV
+ATOM    785  H1  TIP3  254      12.510  -1.809   3.044  1.00  0.00      SOLV
+ATOM    786  H2  TIP3  254      13.097  -3.200   2.871  1.00  0.00      SOLV
+ATOM    787  OH2 TIP3  255       7.262  -4.513   4.283  1.00  0.00      SOLV
+ATOM    788  H1  TIP3  255       8.163  -4.607   3.938  1.00  0.00      SOLV
+ATOM    789  H2  TIP3  255       7.388  -4.655   5.243  1.00  0.00      SOLV
+ATOM    790  OH2 TIP3  256      12.155  -4.062 -10.887  1.00  0.00      SOLV
+ATOM    791  H1  TIP3  256      11.672  -4.003 -10.044  1.00  0.00      SOLV
+ATOM    792  H2  TIP3  256      11.890  -4.961 -11.181  1.00  0.00      SOLV
+ATOM    793  OH2 TIP3  257      11.744  -5.497   1.297  1.00  0.00      SOLV
+ATOM    794  H1  TIP3  257      10.887  -5.091   1.557  1.00  0.00      SOLV
+ATOM    795  H2  TIP3  257      11.780  -5.289   0.357  1.00  0.00      SOLV
+ATOM    796  OH2 TIP3  258      11.175  -8.067   2.213  1.00  0.00      SOLV
+ATOM    797  H1  TIP3  258      11.628  -8.694   1.617  1.00  0.00      SOLV
+ATOM    798  H2  TIP3  258      11.531  -7.216   1.894  1.00  0.00      SOLV
+ATOM    799  OH2 TIP3  259      12.173  -9.561  -0.014  1.00  0.00      SOLV
+ATOM    800  H1  TIP3  259      12.387  -8.882  -0.670  1.00  0.00      SOLV
+ATOM    801  H2  TIP3  259      11.249  -9.769  -0.267  1.00  0.00      SOLV
+ATOM    802  OH2 TIP3  260      10.331  -7.816   4.754  1.00  0.00      SOLV
+ATOM    803  H1  TIP3  260       9.522  -8.356   4.663  1.00  0.00      SOLV
+ATOM    804  H2  TIP3  260      10.637  -7.808   3.815  1.00  0.00      SOLV
+ATOM    805  OH2 TIP3  261      12.557 -12.348  -0.061  1.00  0.00      SOLV
+ATOM    806  H1  TIP3  261      12.701 -11.386   0.017  1.00  0.00      SOLV
+ATOM    807  H2  TIP3  261      12.055 -12.401  -0.893  1.00  0.00      SOLV
+ATOM    808  OH2 TIP3  262       8.076  -9.461   4.686  1.00  0.00      SOLV
+ATOM    809  H1  TIP3  262       8.066 -10.197   4.035  1.00  0.00      SOLV
+ATOM    810  H2  TIP3  262       8.301  -9.966   5.497  1.00  0.00      SOLV
+ATOM    811  OH2 TIP3  263      12.862   5.368 -11.726  1.00  0.00      SOLV
+ATOM    812  H1  TIP3  263      13.680   5.665 -11.267  1.00  0.00      SOLV
+ATOM    813  H2  TIP3  263      12.295   6.140 -11.652  1.00  0.00      SOLV
+ATOM    814  OH2 TIP3  264       6.777   0.202 -11.879  1.00  0.00      SOLV
+ATOM    815  H1  TIP3  264       7.752   0.225 -11.730  1.00  0.00      SOLV
+ATOM    816  H2  TIP3  264       6.729  -0.352 -12.664  1.00  0.00      SOLV
+ATOM    817  OH2 TIP3  265       5.564   4.930  -6.638  1.00  0.00      SOLV
+ATOM    818  H1  TIP3  265       4.942   4.637  -7.342  1.00  0.00      SOLV
+ATOM    819  H2  TIP3  265       5.673   4.093  -6.139  1.00  0.00      SOLV
+ATOM    820  OH2 TIP3  266       6.118   2.618  -5.253  1.00  0.00      SOLV
+ATOM    821  H1  TIP3  266       5.815   1.810  -4.801  1.00  0.00      SOLV
+ATOM    822  H2  TIP3  266       6.571   3.057  -4.511  1.00  0.00      SOLV
+ATOM    823  OH2 TIP3  267       5.950  -3.957  -2.569  1.00  0.00      SOLV
+ATOM    824  H1  TIP3  267       6.156  -4.065  -3.521  1.00  0.00      SOLV
+ATOM    825  H2  TIP3  267       6.824  -4.198  -2.176  1.00  0.00      SOLV
+ATOM    826  OH2 TIP3  268       5.839  -8.412   3.387  1.00  0.00      SOLV
+ATOM    827  H1  TIP3  268       6.665  -8.663   3.845  1.00  0.00      SOLV
+ATOM    828  H2  TIP3  268       5.314  -9.233   3.492  1.00  0.00      SOLV
+ATOM    829  OH2 TIP3  269       6.934 -10.153  -3.502  1.00  0.00      SOLV
+ATOM    830  H1  TIP3  269       7.419 -10.997  -3.636  1.00  0.00      SOLV
+ATOM    831  H2  TIP3  269       7.687  -9.559  -3.317  1.00  0.00      SOLV
+ATOM    832  OH2 TIP3  270       5.247  -7.222  -2.964  1.00  0.00      SOLV
+ATOM    833  H1  TIP3  270       5.970  -7.240  -3.620  1.00  0.00      SOLV
+ATOM    834  H2  TIP3  270       5.567  -6.543  -2.362  1.00  0.00      SOLV
+ATOM    835  OH2 TIP3  271       5.716 -11.425  -8.870  1.00  0.00      SOLV
+ATOM    836  H1  TIP3  271       4.833 -11.196  -8.536  1.00  0.00      SOLV
+ATOM    837  H2  TIP3  271       5.987 -10.566  -9.257  1.00  0.00      SOLV
+ATOM    838  OH2 TIP3  272       5.333 -12.880  -1.015  1.00  0.00      SOLV
+ATOM    839  H1  TIP3  272       5.064 -12.781  -0.087  1.00  0.00      SOLV
+ATOM    840  H2  TIP3  272       5.187 -11.974  -1.358  1.00  0.00      SOLV
+ATOM    841  OH2 TIP3  273       7.929   1.141   4.033  1.00  0.00      SOLV
+ATOM    842  H1  TIP3  273       7.015   1.399   3.803  1.00  0.00      SOLV
+ATOM    843  H2  TIP3  273       7.895   1.172   4.998  1.00  0.00      SOLV
+ATOM    844  OH2 TIP3  274      11.086   2.336   0.171  1.00  0.00      SOLV
+ATOM    845  H1  TIP3  274      10.836   3.221  -0.172  1.00  0.00      SOLV
+ATOM    846  H2  TIP3  274      11.990   2.508   0.454  1.00  0.00      SOLV
+ATOM    847  OH2 TIP3  275       8.148   5.370   0.318  1.00  0.00      SOLV
+ATOM    848  H1  TIP3  275       7.280   5.652  -0.042  1.00  0.00      SOLV
+ATOM    849  H2  TIP3  275       8.168   5.875   1.150  1.00  0.00      SOLV
+ATOM    850  OH2 TIP3  276      10.768   4.948  -0.519  1.00  0.00      SOLV
+ATOM    851  H1  TIP3  276       9.852   5.138  -0.215  1.00  0.00      SOLV
+ATOM    852  H2  TIP3  276      10.765   5.436  -1.374  1.00  0.00      SOLV
+ATOM    853  OH2 TIP3  277       7.633   3.673  -3.099  1.00  0.00      SOLV
+ATOM    854  H1  TIP3  277       7.701   3.227  -2.224  1.00  0.00      SOLV
+ATOM    855  H2  TIP3  277       8.413   3.269  -3.540  1.00  0.00      SOLV
+ATOM    856  OH2 TIP3  278       9.719   2.322  -4.228  1.00  0.00      SOLV
+ATOM    857  H1  TIP3  278       9.612   1.392  -3.917  1.00  0.00      SOLV
+ATOM    858  H2  TIP3  278      10.641   2.504  -3.936  1.00  0.00      SOLV
+ATOM    859  OH2 TIP3  279      12.323   2.782  -3.346  1.00  0.00      SOLV
+ATOM    860  H1  TIP3  279      12.914   2.053  -3.063  1.00  0.00      SOLV
+ATOM    861  H2  TIP3  279      12.473   3.440  -2.665  1.00  0.00      SOLV
+ATOM    862  OH2 TIP3  280       8.447 -12.935  -6.782  1.00  0.00      SOLV
+ATOM    863  H1  TIP3  280       7.630 -13.283  -7.196  1.00  0.00      SOLV
+ATOM    864  H2  TIP3  280       9.024 -13.715  -6.836  1.00  0.00      SOLV
+ATOM    865  OH2 TIP3  281       6.777 -12.920 -11.045  1.00  0.00      SOLV
+ATOM    866  H1  TIP3  281       7.518 -12.311 -11.264  1.00  0.00      SOLV
+ATOM    867  H2  TIP3  281       6.303 -12.384 -10.388  1.00  0.00      SOLV
+ATOM    868  OH2 TIP3  282      13.151 -12.745  -6.233  1.00  0.00      SOLV
+ATOM    869  H1  TIP3  282      13.341 -11.782  -6.212  1.00  0.00      SOLV
+ATOM    870  H2  TIP3  282      12.353 -12.798  -5.697  1.00  0.00      SOLV
+ATOM    871  OH2 TIP3  283       6.779   3.256  -9.749  1.00  0.00      SOLV
+ATOM    872  H1  TIP3  283       6.100   3.066 -10.410  1.00  0.00      SOLV
+ATOM    873  H2  TIP3  283       6.783   4.234  -9.776  1.00  0.00      SOLV
+ATOM    874  OH2 TIP3  284       8.851 -11.291 -11.597  1.00  0.00      SOLV
+ATOM    875  H1  TIP3  284       9.071 -11.276 -12.533  1.00  0.00      SOLV
+ATOM    876  H2  TIP3  284       9.677 -10.982 -11.173  1.00  0.00      SOLV
+ATOM    877  OH2 TIP3  285       8.043 -11.631   3.006  1.00  0.00      SOLV
+ATOM    878  H1  TIP3  285       7.289 -12.162   3.290  1.00  0.00      SOLV
+ATOM    879  H2  TIP3  285       8.775 -12.085   3.475  1.00  0.00      SOLV
+ATOM    880  OH2 TIP3  286       9.937 -12.955   4.601  1.00  0.00      SOLV
+ATOM    881  H1  TIP3  286      10.868 -12.937   4.353  1.00  0.00      SOLV
+ATOM    882  H2  TIP3  286       9.796 -13.929   4.654  1.00  0.00      SOLV
+ATOM    883  OH2 TIP3  287       8.616   3.562 -12.156  1.00  0.00      SOLV
+ATOM    884  H1  TIP3  287       8.224   4.316 -11.704  1.00  0.00      SOLV
+ATOM    885  H2  TIP3  287       8.634   2.900 -11.453  1.00  0.00      SOLV
+ATOM    886  OH2 TIP3  288     -13.365  12.025  -7.670  1.00  0.00      SOLV
+ATOM    887  H1  TIP3  288     -13.686  12.839  -7.214  1.00  0.00      SOLV
+ATOM    888  H2  TIP3  288     -13.598  11.343  -7.005  1.00  0.00      SOLV
+ATOM    889  OH2 TIP3  289       4.753   8.442  -1.607  1.00  0.00      SOLV
+ATOM    890  H1  TIP3  289       4.947   9.217  -1.037  1.00  0.00      SOLV
+ATOM    891  H2  TIP3  289       5.337   8.621  -2.374  1.00  0.00      SOLV
+ATOM    892  OH2 TIP3  290      -1.373  11.339  -2.640  1.00  0.00      SOLV
+ATOM    893  H1  TIP3  290      -1.182  10.387  -2.548  1.00  0.00      SOLV
+ATOM    894  H2  TIP3  290      -1.396  11.424  -3.615  1.00  0.00      SOLV
+ATOM    895  OH2 TIP3  291      -7.279   9.504  -5.013  1.00  0.00      SOLV
+ATOM    896  H1  TIP3  291      -7.480  10.359  -5.464  1.00  0.00      SOLV
+ATOM    897  H2  TIP3  291      -7.854   8.904  -5.498  1.00  0.00      SOLV
+ATOM    898  OH2 TIP3  292       0.008   9.554  -6.944  1.00  0.00      SOLV
+ATOM    899  H1  TIP3  292       0.434   9.328  -6.084  1.00  0.00      SOLV
+ATOM    900  H2  TIP3  292       0.728  10.023  -7.403  1.00  0.00      SOLV
+ATOM    901  OH2 TIP3  293     -11.042  11.901  -4.346  1.00  0.00      SOLV
+ATOM    902  H1  TIP3  293     -10.395  11.281  -3.944  1.00  0.00      SOLV
+ATOM    903  H2  TIP3  293     -11.092  11.560  -5.250  1.00  0.00      SOLV
+ATOM    904  OH2 TIP3  294       5.100  10.252   0.416  1.00  0.00      SOLV
+ATOM    905  H1  TIP3  294       4.368  10.860   0.186  1.00  0.00      SOLV
+ATOM    906  H2  TIP3  294       5.264  10.493   1.346  1.00  0.00      SOLV
+ATOM    907  OH2 TIP3  295      -9.202   8.490  -1.017  1.00  0.00      SOLV
+ATOM    908  H1  TIP3  295      -9.418   9.241  -1.607  1.00  0.00      SOLV
+ATOM    909  H2  TIP3  295      -9.891   8.581  -0.329  1.00  0.00      SOLV
+ATOM    910  OH2 TIP3  296       0.938   9.366  -4.396  1.00  0.00      SOLV
+ATOM    911  H1  TIP3  296       0.334   9.019  -3.711  1.00  0.00      SOLV
+ATOM    912  H2  TIP3  296       1.642   9.775  -3.852  1.00  0.00      SOLV
+ATOM    913  OH2 TIP3  297      -9.113  10.357  -3.094  1.00  0.00      SOLV
+ATOM    914  H1  TIP3  297      -8.623  10.967  -2.503  1.00  0.00      SOLV
+ATOM    915  H2  TIP3  297      -8.385  10.040  -3.664  1.00  0.00      SOLV
+ATOM    916  OH2 TIP3  298       2.239   7.985  -0.601  1.00  0.00      SOLV
+ATOM    917  H1  TIP3  298       1.564   8.189  -1.262  1.00  0.00      SOLV
+ATOM    918  H2  TIP3  298       3.068   8.104  -1.119  1.00  0.00      SOLV
+ATOM    919  OH2 TIP3  299      -5.945   5.513  -3.967  1.00  0.00      SOLV
+ATOM    920  H1  TIP3  299      -6.053   4.585  -3.670  1.00  0.00      SOLV
+ATOM    921  H2  TIP3  299      -6.675   5.939  -3.465  1.00  0.00      SOLV
+ATOM    922  OH2 TIP3  300      -3.297  12.856 -12.508  1.00  0.00      SOLV
+ATOM    923  H1  TIP3  300      -2.816  13.341 -11.830  1.00  0.00      SOLV
+ATOM    924  H2  TIP3  300      -2.633  12.249 -12.849  1.00  0.00      SOLV
+ATOM    925  OH2 TIP3  301       0.940  13.356   1.106  1.00  0.00      SOLV
+ATOM    926  H1  TIP3  301       0.591  14.208   1.398  1.00  0.00      SOLV
+ATOM    927  H2  TIP3  301       0.146  12.995   0.646  1.00  0.00      SOLV
+ATOM    928  OH2 TIP3  302       3.150   5.673 -10.696  1.00  0.00      SOLV
+ATOM    929  H1  TIP3  302       2.267   5.922 -10.354  1.00  0.00      SOLV
+ATOM    930  H2  TIP3  302       3.472   6.526 -11.049  1.00  0.00      SOLV
+ATOM    931  OH2 TIP3  303       2.232  11.772   3.083  1.00  0.00      SOLV
+ATOM    932  H1  TIP3  303       1.630  12.157   2.423  1.00  0.00      SOLV
+ATOM    933  H2  TIP3  303       2.244  10.831   2.803  1.00  0.00      SOLV
+ATOM    934  OH2 TIP3  304      -8.174   6.524  -2.688  1.00  0.00      SOLV
+ATOM    935  H1  TIP3  304      -9.003   6.464  -3.208  1.00  0.00      SOLV
+ATOM    936  H2  TIP3  304      -8.372   7.316  -2.146  1.00  0.00      SOLV
+ATOM    937  OH2 TIP3  305      -3.228   6.200   0.478  1.00  0.00      SOLV
+ATOM    938  H1  TIP3  305      -2.761   5.729   1.206  1.00  0.00      SOLV
+ATOM    939  H2  TIP3  305      -4.164   6.118   0.759  1.00  0.00      SOLV
+ATOM    940  OH2 TIP3  306      -0.347  10.294   1.599  1.00  0.00      SOLV
+ATOM    941  H1  TIP3  306      -0.958  10.163   2.358  1.00  0.00      SOLV
+ATOM    942  H2  TIP3  306      -0.801  10.980   1.071  1.00  0.00      SOLV
+ATOM    943  OH2 TIP3  307      -3.423   8.974 -11.972  1.00  0.00      SOLV
+ATOM    944  H1  TIP3  307      -3.967   8.706 -11.210  1.00  0.00      SOLV
+ATOM    945  H2  TIP3  307      -4.147   9.086 -12.611  1.00  0.00      SOLV
+ATOM    946  OH2 TIP3  308      -7.769  12.007  -1.386  1.00  0.00      SOLV
+ATOM    947  H1  TIP3  308      -8.477  11.861  -0.715  1.00  0.00      SOLV
+ATOM    948  H2  TIP3  308      -7.923  12.937  -1.652  1.00  0.00      SOLV
+ATOM    949  OH2 TIP3  309      -8.224  11.533  -6.484  1.00  0.00      SOLV
+ATOM    950  H1  TIP3  309      -9.158  11.608  -6.750  1.00  0.00      SOLV
+ATOM    951  H2  TIP3  309      -7.804  11.458  -7.363  1.00  0.00      SOLV
+ATOM    952  OH2 TIP3  310      -2.434  12.264  -7.781  1.00  0.00      SOLV
+ATOM    953  H1  TIP3  310      -2.659  13.207  -7.843  1.00  0.00      SOLV
+ATOM    954  H2  TIP3  310      -1.720  12.164  -8.444  1.00  0.00      SOLV
+ATOM    955  OH2 TIP3  311      -3.083  12.477   3.089  1.00  0.00      SOLV
+ATOM    956  H1  TIP3  311      -3.713  11.863   3.531  1.00  0.00      SOLV
+ATOM    957  H2  TIP3  311      -2.330  12.417   3.696  1.00  0.00      SOLV
+ATOM    958  OH2 TIP3  312      -1.412  11.280  -5.352  1.00  0.00      SOLV
+ATOM    959  H1  TIP3  312      -1.926  11.737  -6.048  1.00  0.00      SOLV
+ATOM    960  H2  TIP3  312      -1.013  10.569  -5.896  1.00  0.00      SOLV
+ATOM    961  OH2 TIP3  313      -9.858  11.263   0.220  1.00  0.00      SOLV
+ATOM    962  H1  TIP3  313      -9.992  11.836   0.980  1.00  0.00      SOLV
+ATOM    963  H2  TIP3  313     -10.338  10.457   0.500  1.00  0.00      SOLV
+ATOM    964  OH2 TIP3  314      -6.064   9.325 -12.888  1.00  0.00      SOLV
+ATOM    965  H1  TIP3  314      -6.686   9.072 -12.188  1.00  0.00      SOLV
+ATOM    966  H2  TIP3  314      -6.609   9.906 -13.442  1.00  0.00      SOLV
+ATOM    967  OH2 TIP3  315     -13.463   9.684  -6.109  1.00  0.00      SOLV
+ATOM    968  H1  TIP3  315     -12.916   9.453  -5.323  1.00  0.00      SOLV
+ATOM    969  H2  TIP3  315     -13.055   9.092  -6.768  1.00  0.00      SOLV
+ATOM    970  OH2 TIP3  316     -12.376   9.955 -10.204  1.00  0.00      SOLV
+ATOM    971  H1  TIP3  316     -11.853  10.406 -10.907  1.00  0.00      SOLV
+ATOM    972  H2  TIP3  316     -13.229  10.401 -10.316  1.00  0.00      SOLV
+ATOM    973  OH2 TIP3  317      -1.259  12.302  -0.081  1.00  0.00      SOLV
+ATOM    974  H1  TIP3  317      -1.214  12.039  -1.030  1.00  0.00      SOLV
+ATOM    975  H2  TIP3  317      -2.224  12.280   0.046  1.00  0.00      SOLV
+ATOM    976  OH2 TIP3  318      -4.670   8.995  -5.795  1.00  0.00      SOLV
+ATOM    977  H1  TIP3  318      -5.524   9.204  -5.353  1.00  0.00      SOLV
+ATOM    978  H2  TIP3  318      -4.108   8.757  -5.032  1.00  0.00      SOLV
+ATOM    979  OH2 TIP3  319     -10.716  11.500  -7.606  1.00  0.00      SOLV
+ATOM    980  H1  TIP3  319     -11.685  11.639  -7.701  1.00  0.00      SOLV
+ATOM    981  H2  TIP3  319     -10.529  11.047  -8.440  1.00  0.00      SOLV
+ATOM    982  OH2 TIP3  320      -7.269  10.858  -8.995  1.00  0.00      SOLV
+ATOM    983  H1  TIP3  320      -6.311  10.900  -8.798  1.00  0.00      SOLV
+ATOM    984  H2  TIP3  320      -7.329  11.389  -9.826  1.00  0.00      SOLV
+ATOM    985  OH2 TIP3  321      -0.878   8.617  -2.411  1.00  0.00      SOLV
+ATOM    986  H1  TIP3  321      -1.328   8.606  -1.537  1.00  0.00      SOLV
+ATOM    987  H2  TIP3  321      -1.559   8.184  -2.965  1.00  0.00      SOLV
+ATOM    988  OH2 TIP3  322      -7.595  12.057 -11.387  1.00  0.00      SOLV
+ATOM    989  H1  TIP3  322      -8.313  11.898 -12.007  1.00  0.00      SOLV
+ATOM    990  H2  TIP3  322      -7.032  12.678 -11.890  1.00  0.00      SOLV
+ATOM    991  OH2 TIP3  323      -4.466  11.766  -3.653  1.00  0.00      SOLV
+ATOM    992  H1  TIP3  323      -3.557  11.454  -3.706  1.00  0.00      SOLV
+ATOM    993  H2  TIP3  323      -4.829  11.193  -2.947  1.00  0.00      SOLV
+ATOM    994  OH2 TIP3  324      -5.485  10.547  -1.413  1.00  0.00      SOLV
+ATOM    995  H1  TIP3  324      -6.236  11.179  -1.358  1.00  0.00      SOLV
+ATOM    996  H2  TIP3  324      -4.880  10.879  -0.714  1.00  0.00      SOLV
+ATOM    997  OH2 TIP3  325      -0.833   9.275 -10.899  1.00  0.00      SOLV
+ATOM    998  H1  TIP3  325      -1.630   9.120 -11.451  1.00  0.00      SOLV
+ATOM    999  H2  TIP3  325      -0.924  10.218 -10.674  1.00  0.00      SOLV
+ATOM   1000  OH2 TIP3  326      -0.347  11.893  -9.702  1.00  0.00      SOLV
+ATOM   1001  H1  TIP3  326       0.457  11.457  -9.365  1.00  0.00      SOLV
+ATOM   1002  H2  TIP3  326      -0.006  12.791  -9.888  1.00  0.00      SOLV
+ATOM   1003  OH2 TIP3  327       4.267  11.777 -10.013  1.00  0.00      SOLV
+ATOM   1004  H1  TIP3  327       4.045  11.554 -10.956  1.00  0.00      SOLV
+ATOM   1005  H2  TIP3  327       3.984  12.722 -10.026  1.00  0.00      SOLV
+ATOM   1006  OH2 TIP3  328     -11.048   8.959   1.173  1.00  0.00      SOLV
+ATOM   1007  H1  TIP3  328     -11.737   9.399   1.710  1.00  0.00      SOLV
+ATOM   1008  H2  TIP3  328     -10.919   8.143   1.697  1.00  0.00      SOLV
+ATOM   1009  OH2 TIP3  329      -2.172   8.713   0.036  1.00  0.00      SOLV
+ATOM   1010  H1  TIP3  329      -1.498   8.774   0.732  1.00  0.00      SOLV
+ATOM   1011  H2  TIP3  329      -2.573   7.831   0.208  1.00  0.00      SOLV
+ATOM   1012  OH2 TIP3  330      -1.439   7.930  -8.566  1.00  0.00      SOLV
+ATOM   1013  H1  TIP3  330      -1.251   8.383  -9.417  1.00  0.00      SOLV
+ATOM   1014  H2  TIP3  330      -0.978   8.530  -7.934  1.00  0.00      SOLV
+ATOM   1015  OH2 TIP3  331      -4.630  10.605  -8.072  1.00  0.00      SOLV
+ATOM   1016  H1  TIP3  331      -3.874  11.225  -7.988  1.00  0.00      SOLV
+ATOM   1017  H2  TIP3  331      -4.622  10.190  -7.185  1.00  0.00      SOLV
+ATOM   1018  OH2 TIP3  332      -3.707  11.168   0.584  1.00  0.00      SOLV
+ATOM   1019  H1  TIP3  332      -3.556  11.443   1.507  1.00  0.00      SOLV
+ATOM   1020  H2  TIP3  332      -3.265  10.298   0.534  1.00  0.00      SOLV
+ATOM   1021  OH2 TIP3  333      -3.915   7.154  -7.680  1.00  0.00      SOLV
+ATOM   1022  H1  TIP3  333      -4.063   7.857  -7.009  1.00  0.00      SOLV
+ATOM   1023  H2  TIP3  333      -3.001   7.385  -7.977  1.00  0.00      SOLV
+ATOM   1024  OH2 TIP3  334      -7.675   8.600 -10.539  1.00  0.00      SOLV
+ATOM   1025  H1  TIP3  334      -7.771   9.416 -10.006  1.00  0.00      SOLV
+ATOM   1026  H2  TIP3  334      -6.746   8.380 -10.306  1.00  0.00      SOLV
+ATOM   1027  OH2 TIP3  335       2.154   9.338   1.810  1.00  0.00      SOLV
+ATOM   1028  H1  TIP3  335       1.202   9.583   1.770  1.00  0.00      SOLV
+ATOM   1029  H2  TIP3  335       2.268   8.975   0.914  1.00  0.00      SOLV
+ATOM   1030  OH2 TIP3  336       0.970  12.588  -4.293  1.00  0.00      SOLV
+ATOM   1031  H1  TIP3  336       0.285  11.976  -4.616  1.00  0.00      SOLV
+ATOM   1032  H2  TIP3  336       1.550  11.967  -3.799  1.00  0.00      SOLV
+ATOM   1033  OH2 TIP3  337     -11.368  11.617 -12.110  1.00  0.00      SOLV
+ATOM   1034  H1  TIP3  337     -11.610  12.524 -11.832  1.00  0.00      SOLV
+ATOM   1035  H2  TIP3  337     -11.136  11.737 -13.042  1.00  0.00      SOLV
+ATOM   1036  OH2 TIP3  338     -10.596   6.181  -3.939  1.00  0.00      SOLV
+ATOM   1037  H1  TIP3  338     -10.662   5.787  -4.818  1.00  0.00      SOLV
+ATOM   1038  H2  TIP3  338     -10.936   5.441  -3.390  1.00  0.00      SOLV
+ATOM   1039  OH2 TIP3  339      -7.559  12.936   1.665  1.00  0.00      SOLV
+ATOM   1040  H1  TIP3  339      -7.862  13.647   2.236  1.00  0.00      SOLV
+ATOM   1041  H2  TIP3  339      -6.917  13.405   1.093  1.00  0.00      SOLV
+ATOM   1042  OH2 TIP3  340      -5.929  13.335 -13.214  1.00  0.00      SOLV
+ATOM   1043  H1  TIP3  340      -6.179  12.522 -13.692  1.00  0.00      SOLV
+ATOM   1044  H2  TIP3  340      -4.991  13.167 -12.966  1.00  0.00      SOLV
+ATOM   1045  OH2 TIP3  341      -7.044  10.399   2.509  1.00  0.00      SOLV
+ATOM   1046  H1  TIP3  341      -6.947   9.775   1.759  1.00  0.00      SOLV
+ATOM   1047  H2  TIP3  341      -7.222  11.246   2.041  1.00  0.00      SOLV
+ATOM   1048  OH2 TIP3  342      -6.766   8.736   0.250  1.00  0.00      SOLV
+ATOM   1049  H1  TIP3  342      -6.236   9.211  -0.424  1.00  0.00      SOLV
+ATOM   1050  H2  TIP3  342      -7.635   8.674  -0.199  1.00  0.00      SOLV
+ATOM   1051  OH2 TIP3  343      -0.855  11.735   5.066  1.00  0.00      SOLV
+ATOM   1052  H1  TIP3  343      -1.109  10.843   4.755  1.00  0.00      SOLV
+ATOM   1053  H2  TIP3  343       0.084  11.750   4.838  1.00  0.00      SOLV
+ATOM   1054  OH2 TIP3  344      -8.624  11.103   4.691  1.00  0.00      SOLV
+ATOM   1055  H1  TIP3  344      -9.372  10.466   4.655  1.00  0.00      SOLV
+ATOM   1056  H2  TIP3  344      -8.113  10.834   3.894  1.00  0.00      SOLV
+ATOM   1057  OH2 TIP3  345      -6.037   6.141   0.806  1.00  0.00      SOLV
+ATOM   1058  H1  TIP3  345      -6.277   7.086   0.682  1.00  0.00      SOLV
+ATOM   1059  H2  TIP3  345      -6.800   5.691   0.397  1.00  0.00      SOLV
+ATOM   1060  OH2 TIP3  346      -4.660  10.436   3.978  1.00  0.00      SOLV
+ATOM   1061  H1  TIP3  346      -4.968  10.030   4.807  1.00  0.00      SOLV
+ATOM   1062  H2  TIP3  346      -5.491  10.398   3.460  1.00  0.00      SOLV
+ATOM   1063  OH2 TIP3  347      -1.994   9.606   3.618  1.00  0.00      SOLV
+ATOM   1064  H1  TIP3  347      -2.957   9.605   3.804  1.00  0.00      SOLV
+ATOM   1065  H2  TIP3  347      -1.672   8.870   4.173  1.00  0.00      SOLV
+ATOM   1066  OH2 TIP3  348      -0.248   8.232   5.388  1.00  0.00      SOLV
+ATOM   1067  H1  TIP3  348      -0.294   7.278   5.158  1.00  0.00      SOLV
+ATOM   1068  H2  TIP3  348      -0.544   8.249   6.314  1.00  0.00      SOLV
+ATOM   1069  OH2 TIP3  349     -10.479   9.028   4.631  1.00  0.00      SOLV
+ATOM   1070  H1  TIP3  349     -10.514   8.242   4.058  1.00  0.00      SOLV
+ATOM   1071  H2  TIP3  349     -10.366   8.606   5.509  1.00  0.00      SOLV
+ATOM   1072  OH2 TIP3  350      -6.243   5.502   3.472  1.00  0.00      SOLV
+ATOM   1073  H1  TIP3  350      -5.590   4.765   3.501  1.00  0.00      SOLV
+ATOM   1074  H2  TIP3  350      -6.142   5.738   2.527  1.00  0.00      SOLV
+ATOM   1075  OH2 TIP3  351      -4.874   7.484   4.891  1.00  0.00      SOLV
+ATOM   1076  H1  TIP3  351      -5.284   6.710   4.461  1.00  0.00      SOLV
+ATOM   1077  H2  TIP3  351      -5.662   8.021   5.113  1.00  0.00      SOLV
+ATOM   1078  OH2 TIP3  352       3.500  11.203 -12.507  1.00  0.00      SOLV
+ATOM   1079  H1  TIP3  352       3.282  11.795 -13.250  1.00  0.00      SOLV
+ATOM   1080  H2  TIP3  352       2.960  10.422 -12.727  1.00  0.00      SOLV
+ATOM   1081  OH2 TIP3  353       1.463  13.190  -7.188  1.00  0.00      SOLV
+ATOM   1082  H1  TIP3  353       1.758  12.289  -7.405  1.00  0.00      SOLV
+ATOM   1083  H2  TIP3  353       1.936  13.358  -6.358  1.00  0.00      SOLV
+ATOM   1084  OH2 TIP3  354       4.638  12.450   4.116  1.00  0.00      SOLV
+ATOM   1085  H1  TIP3  354       3.771  12.305   3.675  1.00  0.00      SOLV
+ATOM   1086  H2  TIP3  354       5.168  11.724   3.724  1.00  0.00      SOLV
+ATOM   1087  OH2 TIP3  355       1.658   9.123 -12.731  1.00  0.00      SOLV
+ATOM   1088  H1  TIP3  355       2.374   8.502 -12.508  1.00  0.00      SOLV
+ATOM   1089  H2  TIP3  355       1.012   8.954 -12.022  1.00  0.00      SOLV
+ATOM   1090  OH2 TIP3  356       2.085  10.676  -8.508  1.00  0.00      SOLV
+ATOM   1091  H1  TIP3  356       2.361   9.730  -8.496  1.00  0.00      SOLV
+ATOM   1092  H2  TIP3  356       2.845  11.049  -8.998  1.00  0.00      SOLV
+ATOM   1093  OH2 TIP3  357       2.629  10.938  -2.842  1.00  0.00      SOLV
+ATOM   1094  H1  TIP3  357       3.565  11.222  -2.969  1.00  0.00      SOLV
+ATOM   1095  H2  TIP3  357       2.565  11.088  -1.880  1.00  0.00      SOLV
+ATOM   1096  OH2 TIP3  358       2.910  11.945  -0.288  1.00  0.00      SOLV
+ATOM   1097  H1  TIP3  358       2.135  12.361   0.141  1.00  0.00      SOLV
+ATOM   1098  H2  TIP3  358       3.312  12.690  -0.757  1.00  0.00      SOLV
+ATOM   1099  OH2 TIP3  359     -12.509  10.261   3.322  1.00  0.00      SOLV
+ATOM   1100  H1  TIP3  359     -11.811   9.899   3.904  1.00  0.00      SOLV
+ATOM   1101  H2  TIP3  359     -13.276  10.249   3.915  1.00  0.00      SOLV
+ATOM   1102  OH2 TIP3  360       5.093   6.102   5.196  1.00  0.00      SOLV
+ATOM   1103  H1  TIP3  360       5.809   5.594   4.754  1.00  0.00      SOLV
+ATOM   1104  H2  TIP3  360       4.978   6.838   4.554  1.00  0.00      SOLV
+ATOM   1105  OH2 TIP3  361       2.900   8.045  -8.373  1.00  0.00      SOLV
+ATOM   1106  H1  TIP3  361       3.064   7.617  -7.505  1.00  0.00      SOLV
+ATOM   1107  H2  TIP3  361       2.205   7.446  -8.723  1.00  0.00      SOLV
+ATOM   1108  OH2 TIP3  362     -11.717   8.776  -4.242  1.00  0.00      SOLV
+ATOM   1109  H1  TIP3  362     -11.274   7.946  -3.984  1.00  0.00      SOLV
+ATOM   1110  H2  TIP3  362     -11.780   9.258  -3.399  1.00  0.00      SOLV
+ATOM   1111  OH2 TIP3  363     -12.945  10.865  -2.426  1.00  0.00      SOLV
+ATOM   1112  H1  TIP3  363     -12.372  11.430  -2.965  1.00  0.00      SOLV
+ATOM   1113  H2  TIP3  363     -13.713  11.433  -2.275  1.00  0.00      SOLV
+ATOM   1114  OH2 TIP3  364       4.400   8.007   3.369  1.00  0.00      SOLV
+ATOM   1115  H1  TIP3  364       3.582   8.440   3.698  1.00  0.00      SOLV
+ATOM   1116  H2  TIP3  364       4.053   7.552   2.576  1.00  0.00      SOLV
+ATOM   1117  OH2 TIP3  365       4.285   8.072 -11.808  1.00  0.00      SOLV
+ATOM   1118  H1  TIP3  365       4.857   8.090 -12.603  1.00  0.00      SOLV
+ATOM   1119  H2  TIP3  365       4.819   8.651 -11.236  1.00  0.00      SOLV
+ATOM   1120  OH2 TIP3  366     -12.863   8.111  -8.313  1.00  0.00      SOLV
+ATOM   1121  H1  TIP3  366     -13.817   8.180  -8.424  1.00  0.00      SOLV
+ATOM   1122  H2  TIP3  366     -12.551   8.815  -8.931  1.00  0.00      SOLV
+ATOM   1123  OH2 TIP3  367       3.327   6.376   1.386  1.00  0.00      SOLV
+ATOM   1124  H1  TIP3  367       2.956   7.110   0.858  1.00  0.00      SOLV
+ATOM   1125  H2  TIP3  367       2.780   5.656   0.990  1.00  0.00      SOLV
+ATOM   1126  OH2 TIP3  368      -2.851   7.571  -4.141  1.00  0.00      SOLV
+ATOM   1127  H1  TIP3  368      -3.417   6.790  -4.120  1.00  0.00      SOLV
+ATOM   1128  H2  TIP3  368      -2.060   7.220  -4.611  1.00  0.00      SOLV
+ATOM   1129  OH2 TIP3  369       1.916   5.817  -4.180  1.00  0.00      SOLV
+ATOM   1130  H1  TIP3  369       2.527   6.363  -4.721  1.00  0.00      SOLV
+ATOM   1131  H2  TIP3  369       1.053   6.217  -4.389  1.00  0.00      SOLV
+ATOM   1132  OH2 TIP3  370       3.652   6.844  -6.012  1.00  0.00      SOLV
+ATOM   1133  H1  TIP3  370       4.358   6.187  -6.189  1.00  0.00      SOLV
+ATOM   1134  H2  TIP3  370       4.202   7.646  -5.855  1.00  0.00      SOLV
+ATOM   1135  OH2 TIP3  371     -12.035   6.209 -10.236  1.00  0.00      SOLV
+ATOM   1136  H1  TIP3  371     -11.310   6.663 -10.732  1.00  0.00      SOLV
+ATOM   1137  H2  TIP3  371     -12.184   6.838  -9.506  1.00  0.00      SOLV
+ATOM   1138  OH2 TIP3  372      -6.398   6.370  -6.627  1.00  0.00      SOLV
+ATOM   1139  H1  TIP3  372      -5.541   6.681  -6.981  1.00  0.00      SOLV
+ATOM   1140  H2  TIP3  372      -6.154   6.170  -5.695  1.00  0.00      SOLV
+ATOM   1141  OH2 TIP3  373      -0.703   6.308  -5.265  1.00  0.00      SOLV
+ATOM   1142  H1  TIP3  373      -0.442   6.074  -6.165  1.00  0.00      SOLV
+ATOM   1143  H2  TIP3  373      -1.072   5.449  -4.946  1.00  0.00      SOLV
+ATOM   1144  OH2 TIP3  374       0.882   6.384  -9.200  1.00  0.00      SOLV
+ATOM   1145  H1  TIP3  374       0.054   6.892  -9.119  1.00  0.00      SOLV
+ATOM   1146  H2  TIP3  374       0.529   5.489  -9.001  1.00  0.00      SOLV
+ATOM   1147  OH2 TIP3  375     -10.000   7.470 -11.513  1.00  0.00      SOLV
+ATOM   1148  H1  TIP3  375      -9.764   7.402 -12.446  1.00  0.00      SOLV
+ATOM   1149  H2  TIP3  375      -9.221   7.942 -11.152  1.00  0.00      SOLV
+ATOM   1150  OH2 TIP3  376      -5.060   8.501  -9.776  1.00  0.00      SOLV
+ATOM   1151  H1  TIP3  376      -4.733   7.828  -9.151  1.00  0.00      SOLV
+ATOM   1152  H2  TIP3  376      -4.901   9.318  -9.255  1.00  0.00      SOLV
+ATOM   1153  OH2 TIP3  377     -10.619   6.743   2.842  1.00  0.00      SOLV
+ATOM   1154  H1  TIP3  377     -11.144   6.014   3.239  1.00  0.00      SOLV
+ATOM   1155  H2  TIP3  377      -9.770   6.582   3.313  1.00  0.00      SOLV
+ATOM   1156  OH2 TIP3  378      -8.700   6.030   4.631  1.00  0.00      SOLV
+ATOM   1157  H1  TIP3  378      -7.796   5.858   4.277  1.00  0.00      SOLV
+ATOM   1158  H2  TIP3  378      -8.900   5.178   5.065  1.00  0.00      SOLV
+ATOM   1159  OH2 TIP3  379      -0.079   5.605   4.540  1.00  0.00      SOLV
+ATOM   1160  H1  TIP3  379      -0.268   5.125   5.383  1.00  0.00      SOLV
+ATOM   1161  H2  TIP3  379       0.874   5.410   4.428  1.00  0.00      SOLV
+ATOM   1162  OH2 TIP3  380       6.234  12.926  -8.104  1.00  0.00      SOLV
+ATOM   1163  H1  TIP3  380       6.073  13.848  -8.401  1.00  0.00      SOLV
+ATOM   1164  H2  TIP3  380       5.581  12.455  -8.649  1.00  0.00      SOLV
+ATOM   1165  OH2 TIP3  381      10.730   9.291  -5.196  1.00  0.00      SOLV
+ATOM   1166  H1  TIP3  381      11.617   9.546  -5.498  1.00  0.00      SOLV
+ATOM   1167  H2  TIP3  381      10.287   9.025  -6.023  1.00  0.00      SOLV
+ATOM   1168  OH2 TIP3  382       7.497  12.046  -4.186  1.00  0.00      SOLV
+ATOM   1169  H1  TIP3  382       8.048  11.383  -3.725  1.00  0.00      SOLV
+ATOM   1170  H2  TIP3  382       7.586  11.732  -5.108  1.00  0.00      SOLV
+ATOM   1171  OH2 TIP3  383       9.810   8.556  -0.946  1.00  0.00      SOLV
+ATOM   1172  H1  TIP3  383       9.493   9.189  -1.618  1.00  0.00      SOLV
+ATOM   1173  H2  TIP3  383       9.071   8.600  -0.302  1.00  0.00      SOLV
+ATOM   1174  OH2 TIP3  384       9.181  10.130  -3.133  1.00  0.00      SOLV
+ATOM   1175  H1  TIP3  384       9.790  10.751  -2.666  1.00  0.00      SOLV
+ATOM   1176  H2  TIP3  384       9.776   9.811  -3.857  1.00  0.00      SOLV
+ATOM   1177  OH2 TIP3  385      10.577   6.550  -2.684  1.00  0.00      SOLV
+ATOM   1178  H1  TIP3  385       9.761   6.574  -3.220  1.00  0.00      SOLV
+ATOM   1179  H2  TIP3  385      10.443   7.335  -2.117  1.00  0.00      SOLV
+ATOM   1180  OH2 TIP3  386      10.693  11.793  -1.632  1.00  0.00      SOLV
+ATOM   1181  H1  TIP3  386      10.114  11.751  -0.839  1.00  0.00      SOLV
+ATOM   1182  H2  TIP3  386      10.728  12.759  -1.785  1.00  0.00      SOLV
+ATOM   1183  OH2 TIP3  387      10.708  11.899  -6.973  1.00  0.00      SOLV
+ATOM   1184  H1  TIP3  387       9.918  11.390  -6.729  1.00  0.00      SOLV
+ATOM   1185  H2  TIP3  387      11.011  11.454  -7.775  1.00  0.00      SOLV
+ATOM   1186  OH2 TIP3  388       8.867  11.468   0.407  1.00  0.00      SOLV
+ATOM   1187  H1  TIP3  388       8.821  11.735   1.328  1.00  0.00      SOLV
+ATOM   1188  H2  TIP3  388       8.430  10.595   0.441  1.00  0.00      SOLV
+ATOM   1189  OH2 TIP3  389      12.012   9.370 -12.738  1.00  0.00      SOLV
+ATOM   1190  H1  TIP3  389      11.304   9.583 -12.114  1.00  0.00      SOLV
+ATOM   1191  H2  TIP3  389      11.749   9.957 -13.478  1.00  0.00      SOLV
+ATOM   1192  OH2 TIP3  390       5.453   8.831  -5.901  1.00  0.00      SOLV
+ATOM   1193  H1  TIP3  390       5.987   8.914  -5.085  1.00  0.00      SOLV
+ATOM   1194  H2  TIP3  390       6.096   8.575  -6.575  1.00  0.00      SOLV
+ATOM   1195  OH2 TIP3  391       6.116   9.857 -10.514  1.00  0.00      SOLV
+ATOM   1196  H1  TIP3  391       6.813  10.365 -10.971  1.00  0.00      SOLV
+ATOM   1197  H2  TIP3  391       5.488  10.575 -10.288  1.00  0.00      SOLV
+ATOM   1198  OH2 TIP3  392       8.076  11.050  -6.764  1.00  0.00      SOLV
+ATOM   1199  H1  TIP3  392       7.389  11.370  -7.376  1.00  0.00      SOLV
+ATOM   1200  H2  TIP3  392       8.254  10.141  -7.083  1.00  0.00      SOLV
+ATOM   1201  OH2 TIP3  393      12.007  10.951  -9.580  1.00  0.00      SOLV
+ATOM   1202  H1  TIP3  393      12.580  11.599  -9.120  1.00  0.00      SOLV
+ATOM   1203  H2  TIP3  393      11.579  11.497 -10.287  1.00  0.00      SOLV
+ATOM   1204  OH2 TIP3  394      10.667  11.826 -11.704  1.00  0.00      SOLV
+ATOM   1205  H1  TIP3  394       9.696  11.734 -11.774  1.00  0.00      SOLV
+ATOM   1206  H2  TIP3  394      10.938  11.885 -12.633  1.00  0.00      SOLV
+ATOM   1207  OH2 TIP3  395       9.154   8.554  -7.442  1.00  0.00      SOLV
+ATOM   1208  H1  TIP3  395       8.764   7.696  -7.163  1.00  0.00      SOLV
+ATOM   1209  H2  TIP3  395       9.477   8.329  -8.327  1.00  0.00      SOLV
+ATOM   1210  OH2 TIP3  396       7.636   8.993   0.672  1.00  0.00      SOLV
+ATOM   1211  H1  TIP3  396       6.717   9.303   0.542  1.00  0.00      SOLV
+ATOM   1212  H2  TIP3  396       7.547   8.362   1.405  1.00  0.00      SOLV
+ATOM   1213  OH2 TIP3  397      10.957   8.542 -10.367  1.00  0.00      SOLV
+ATOM   1214  H1  TIP3  397      11.150   9.428  -9.993  1.00  0.00      SOLV
+ATOM   1215  H2  TIP3  397      11.751   8.407 -10.907  1.00  0.00      SOLV
+ATOM   1216  OH2 TIP3  398       7.878  11.738 -11.917  1.00  0.00      SOLV
+ATOM   1217  H1  TIP3  398       7.495  12.577 -11.563  1.00  0.00      SOLV
+ATOM   1218  H2  TIP3  398       7.649  11.807 -12.854  1.00  0.00      SOLV
+ATOM   1219  OH2 TIP3  399       8.110   6.368  -3.922  1.00  0.00      SOLV
+ATOM   1220  H1  TIP3  399       8.156   6.242  -4.893  1.00  0.00      SOLV
+ATOM   1221  H2  TIP3  399       7.859   5.476  -3.613  1.00  0.00      SOLV
+ATOM   1222  OH2 TIP3  400      11.365  13.035   1.777  1.00  0.00      SOLV
+ATOM   1223  H1  TIP3  400      10.597  13.594   1.634  1.00  0.00      SOLV
+ATOM   1224  H2  TIP3  400      11.999  13.466   1.161  1.00  0.00      SOLV
+ATOM   1225  OH2 TIP3  401      11.260  10.376   2.456  1.00  0.00      SOLV
+ATOM   1226  H1  TIP3  401      11.703   9.807   1.801  1.00  0.00      SOLV
+ATOM   1227  H2  TIP3  401      11.430  11.270   2.084  1.00  0.00      SOLV
+ATOM   1228  OH2 TIP3  402      12.318   8.746   0.191  1.00  0.00      SOLV
+ATOM   1229  H1  TIP3  402      12.797   9.305  -0.436  1.00  0.00      SOLV
+ATOM   1230  H2  TIP3  402      11.427   8.705  -0.220  1.00  0.00      SOLV
+ATOM   1231  OH2 TIP3  403       9.809  11.305   4.553  1.00  0.00      SOLV
+ATOM   1232  H1  TIP3  403       9.133  10.603   4.628  1.00  0.00      SOLV
+ATOM   1233  H2  TIP3  403      10.309  10.987   3.767  1.00  0.00      SOLV
+ATOM   1234  OH2 TIP3  404      13.109   6.064   0.696  1.00  0.00      SOLV
+ATOM   1235  H1  TIP3  404      12.922   7.022   0.591  1.00  0.00      SOLV
+ATOM   1236  H2  TIP3  404      12.313   5.678   0.280  1.00  0.00      SOLV
+ATOM   1237  OH2 TIP3  405       8.049   9.102   4.488  1.00  0.00      SOLV
+ATOM   1238  H1  TIP3  405       8.125   8.316   3.915  1.00  0.00      SOLV
+ATOM   1239  H2  TIP3  405       8.238   8.704   5.364  1.00  0.00      SOLV
+ATOM   1240  OH2 TIP3  406      12.779   5.554   3.431  1.00  0.00      SOLV
+ATOM   1241  H1  TIP3  406      13.630   5.148   3.680  1.00  0.00      SOLV
+ATOM   1242  H2  TIP3  406      12.919   5.711   2.476  1.00  0.00      SOLV
+ATOM   1243  OH2 TIP3  407       5.941  10.253   3.131  1.00  0.00      SOLV
+ATOM   1244  H1  TIP3  407       6.748   9.983   3.618  1.00  0.00      SOLV
+ATOM   1245  H2  TIP3  407       5.406   9.435   3.234  1.00  0.00      SOLV
+ATOM   1246  OH2 TIP3  408       6.824   8.736  -3.495  1.00  0.00      SOLV
+ATOM   1247  H1  TIP3  408       7.245   7.852  -3.578  1.00  0.00      SOLV
+ATOM   1248  H2  TIP3  408       7.612   9.286  -3.312  1.00  0.00      SOLV
+ATOM   1249  OH2 TIP3  409       5.115  12.066  -2.691  1.00  0.00      SOLV
+ATOM   1250  H1  TIP3  409       5.972  12.042  -3.156  1.00  0.00      SOLV
+ATOM   1251  H2  TIP3  409       5.271  12.831  -2.094  1.00  0.00      SOLV
+ATOM   1252  OH2 TIP3  410       5.713   7.835  -8.751  1.00  0.00      SOLV
+ATOM   1253  H1  TIP3  410       4.753   7.964  -8.627  1.00  0.00      SOLV
+ATOM   1254  H2  TIP3  410       5.941   8.605  -9.313  1.00  0.00      SOLV
+ATOM   1255  OH2 TIP3  411       5.561   6.134  -0.349  1.00  0.00      SOLV
+ATOM   1256  H1  TIP3  411       4.870   6.133   0.340  1.00  0.00      SOLV
+ATOM   1257  H2  TIP3  411       5.341   6.963  -0.827  1.00  0.00      SOLV
+ATOM   1258  OH2 TIP3  412       8.130   6.019  -6.674  1.00  0.00      SOLV
+ATOM   1259  H1  TIP3  412       7.187   5.780  -6.810  1.00  0.00      SOLV
+ATOM   1260  H2  TIP3  412       8.544   5.138  -6.791  1.00  0.00      SOLV
+ATOM   1261  OH2 TIP3  413       6.706   5.880 -10.512  1.00  0.00      SOLV
+ATOM   1262  H1  TIP3  413       7.376   6.452 -10.952  1.00  0.00      SOLV
+ATOM   1263  H2  TIP3  413       6.347   6.512  -9.850  1.00  0.00      SOLV
+ATOM   1264  OH2 TIP3  414      12.373   5.974  -6.479  1.00  0.00      SOLV
+ATOM   1265  H1  TIP3  414      13.230   6.379  -6.648  1.00  0.00      SOLV
+ATOM   1266  H2  TIP3  414      12.158   6.287  -5.590  1.00  0.00      SOLV
+ATOM   1267  OH2 TIP3  415       8.669   7.316 -11.718  1.00  0.00      SOLV
+ATOM   1268  H1  TIP3  415       8.933   7.168 -12.636  1.00  0.00      SOLV
+ATOM   1269  H2  TIP3  415       9.438   7.769 -11.325  1.00  0.00      SOLV
+ATOM   1270  OH2 TIP3  416       8.114   6.769   2.814  1.00  0.00      SOLV
+ATOM   1271  H1  TIP3  416       7.560   6.014   3.105  1.00  0.00      SOLV
+ATOM   1272  H2  TIP3  416       8.951   6.544   3.276  1.00  0.00      SOLV
+ATOM   1273  OH2 TIP3  417      10.211   5.992   4.537  1.00  0.00      SOLV
+ATOM   1274  H1  TIP3  417      11.111   5.935   4.147  1.00  0.00      SOLV
+ATOM   1275  H2  TIP3  417      10.137   5.094   4.901  1.00  0.00      SOLV
+ATOM   1276  OH2 TIP3  418      -1.130  -3.240  11.993  1.00  0.00      SOLV
+ATOM   1277  H1  TIP3  418      -1.346  -2.293  11.833  1.00  0.00      SOLV
+ATOM   1278  H2  TIP3  418      -1.832  -3.650  11.444  1.00  0.00      SOLV
+ATOM   1279  OH2 TIP3  419     -13.113  -6.867  11.251  1.00  0.00      SOLV
+ATOM   1280  H1  TIP3  419     -12.563  -6.145  11.626  1.00  0.00      SOLV
+ATOM   1281  H2  TIP3  419     -13.894  -6.790  11.827  1.00  0.00      SOLV
+ATOM   1282  OH2 TIP3  420     -11.956  -4.794  12.472  1.00  0.00      SOLV
+ATOM   1283  H1  TIP3  420     -11.934  -4.572  13.428  1.00  0.00      SOLV
+ATOM   1284  H2  TIP3  420     -12.304  -3.983  12.085  1.00  0.00      SOLV
+ATOM   1285  OH2 TIP3  421      -0.035  -9.289  11.891  1.00  0.00      SOLV
+ATOM   1286  H1  TIP3  421       0.101  -9.459  12.834  1.00  0.00      SOLV
+ATOM   1287  H2  TIP3  421       0.784  -8.819  11.682  1.00  0.00      SOLV
+ATOM   1288  OH2 TIP3  422      -1.641  -0.791  10.826  1.00  0.00      SOLV
+ATOM   1289  H1  TIP3  422      -1.860  -0.790   9.874  1.00  0.00      SOLV
+ATOM   1290  H2  TIP3  422      -2.141   0.009  11.098  1.00  0.00      SOLV
+ATOM   1291  OH2 TIP3  423     -11.826  -0.808   9.693  1.00  0.00      SOLV
+ATOM   1292  H1  TIP3  423     -12.064  -0.436   8.826  1.00  0.00      SOLV
+ATOM   1293  H2  TIP3  423     -11.702  -0.010  10.242  1.00  0.00      SOLV
+ATOM   1294  OH2 TIP3  424      -0.309   2.627  11.974  1.00  0.00      SOLV
+ATOM   1295  H1  TIP3  424       0.104   1.737  12.060  1.00  0.00      SOLV
+ATOM   1296  H2  TIP3  424       0.293   3.142  12.542  1.00  0.00      SOLV
+ATOM   1297  OH2 TIP3  425       0.709   0.130  12.107  1.00  0.00      SOLV
+ATOM   1298  H1  TIP3  425      -0.056  -0.312  11.690  1.00  0.00      SOLV
+ATOM   1299  H2  TIP3  425       0.859  -0.416  12.902  1.00  0.00      SOLV
+ATOM   1300  OH2 TIP3  426      -2.760  -4.231  10.021  1.00  0.00      SOLV
+ATOM   1301  H1  TIP3  426      -3.448  -3.582   9.747  1.00  0.00      SOLV
+ATOM   1302  H2  TIP3  426      -2.182  -4.239   9.239  1.00  0.00      SOLV
+ATOM   1303  OH2 TIP3  427      -2.796  -5.500   6.531  1.00  0.00      SOLV
+ATOM   1304  H1  TIP3  427      -2.177  -5.254   7.242  1.00  0.00      SOLV
+ATOM   1305  H2  TIP3  427      -2.220  -6.077   5.987  1.00  0.00      SOLV
+ATOM   1306  OH2 TIP3  428       0.903  -4.029  10.353  1.00  0.00      SOLV
+ATOM   1307  H1  TIP3  428       0.240  -3.734  11.017  1.00  0.00      SOLV
+ATOM   1308  H2  TIP3  428       1.597  -4.400  10.917  1.00  0.00      SOLV
+ATOM   1309  OH2 TIP3  429      -7.626  -3.815  12.265  1.00  0.00      SOLV
+ATOM   1310  H1  TIP3  429      -8.034  -3.936  11.386  1.00  0.00      SOLV
+ATOM   1311  H2  TIP3  429      -7.491  -4.740  12.522  1.00  0.00      SOLV
+ATOM   1312  OH2 TIP3  430      -0.637  -4.719   8.175  1.00  0.00      SOLV
+ATOM   1313  H1  TIP3  430      -0.015  -4.352   8.843  1.00  0.00      SOLV
+ATOM   1314  H2  TIP3  430      -0.155  -4.529   7.339  1.00  0.00      SOLV
+ATOM   1315  OH2 TIP3  431      -2.765   1.664  11.319  1.00  0.00      SOLV
+ATOM   1316  H1  TIP3  431      -1.886   2.067  11.473  1.00  0.00      SOLV
+ATOM   1317  H2  TIP3  431      -3.251   2.453  11.003  1.00  0.00      SOLV
+ATOM   1318  OH2 TIP3  432       3.486 -12.846   8.834  1.00  0.00      SOLV
+ATOM   1319  H1  TIP3  432       2.589 -12.593   9.125  1.00  0.00      SOLV
+ATOM   1320  H2  TIP3  432       3.681 -12.168   8.153  1.00  0.00      SOLV
+ATOM   1321  OH2 TIP3  433      -8.623  -4.443   9.795  1.00  0.00      SOLV
+ATOM   1322  H1  TIP3  433      -9.256  -3.818   9.368  1.00  0.00      SOLV
+ATOM   1323  H2  TIP3  433      -9.088  -5.283   9.706  1.00  0.00      SOLV
+ATOM   1324  OH2 TIP3  434       4.329   1.181   6.832  1.00  0.00      SOLV
+ATOM   1325  H1  TIP3  434       4.507   2.147   6.805  1.00  0.00      SOLV
+ATOM   1326  H2  TIP3  434       5.236   0.820   6.747  1.00  0.00      SOLV
+ATOM   1327  OH2 TIP3  435      -3.266   4.297  10.545  1.00  0.00      SOLV
+ATOM   1328  H1  TIP3  435      -3.446   4.379   9.579  1.00  0.00      SOLV
+ATOM   1329  H2  TIP3  435      -3.411   5.218  10.824  1.00  0.00      SOLV
+ATOM   1330  OH2 TIP3  436      -9.955   3.764  12.203  1.00  0.00      SOLV
+ATOM   1331  H1  TIP3  436      -9.939   3.562  13.171  1.00  0.00      SOLV
+ATOM   1332  H2  TIP3  436     -10.440   2.989  11.865  1.00  0.00      SOLV
+ATOM   1333  OH2 TIP3  437      -0.345   4.343   6.907  1.00  0.00      SOLV
+ATOM   1334  H1  TIP3  437       0.152   3.532   6.660  1.00  0.00      SOLV
+ATOM   1335  H2  TIP3  437      -0.484   4.193   7.864  1.00  0.00      SOLV
+ATOM   1336  OH2 TIP3  438      -0.635   4.026   9.654  1.00  0.00      SOLV
+ATOM   1337  H1  TIP3  438      -1.587   4.131   9.852  1.00  0.00      SOLV
+ATOM   1338  H2  TIP3  438      -0.383   3.454  10.410  1.00  0.00      SOLV
+ATOM   1339  OH2 TIP3  439       0.637  -4.521   5.724  1.00  0.00      SOLV
+ATOM   1340  H1  TIP3  439       0.612  -4.268   4.777  1.00  0.00      SOLV
+ATOM   1341  H2  TIP3  439       1.528  -4.181   5.959  1.00  0.00      SOLV
+ATOM   1342  OH2 TIP3  440      -3.666 -10.345   7.007  1.00  0.00      SOLV
+ATOM   1343  H1  TIP3  440      -4.277 -10.515   7.754  1.00  0.00      SOLV
+ATOM   1344  H2  TIP3  440      -4.088 -10.865   6.299  1.00  0.00      SOLV
+ATOM   1345  OH2 TIP3  441      -7.652  -7.071  12.445  1.00  0.00      SOLV
+ATOM   1346  H1  TIP3  441      -8.616  -7.238  12.432  1.00  0.00      SOLV
+ATOM   1347  H2  TIP3  441      -7.456  -7.253  11.500  1.00  0.00      SOLV
+ATOM   1348  OH2 TIP3  442      -2.624  -6.838  10.947  1.00  0.00      SOLV
+ATOM   1349  H1  TIP3  442      -2.761  -5.898  10.707  1.00  0.00      SOLV
+ATOM   1350  H2  TIP3  442      -1.860  -7.069  10.386  1.00  0.00      SOLV
+ATOM   1351  OH2 TIP3  443      -6.656  -9.600   5.747  1.00  0.00      SOLV
+ATOM   1352  H1  TIP3  443      -7.022  -9.796   6.635  1.00  0.00      SOLV
+ATOM   1353  H2  TIP3  443      -7.288  -8.912   5.461  1.00  0.00      SOLV
+ATOM   1354  OH2 TIP3  444     -12.717 -10.403  12.266  1.00  0.00      SOLV
+ATOM   1355  H1  TIP3  444     -12.889  -9.553  12.720  1.00  0.00      SOLV
+ATOM   1356  H2  TIP3  444     -11.757 -10.488  12.360  1.00  0.00      SOLV
+ATOM   1357  OH2 TIP3  445     -12.032  -8.877   8.727  1.00  0.00      SOLV
+ATOM   1358  H1  TIP3  445     -11.550  -8.609   7.921  1.00  0.00      SOLV
+ATOM   1359  H2  TIP3  445     -12.695  -8.181   8.733  1.00  0.00      SOLV
+ATOM   1360  OH2 TIP3  446     -10.291  -7.907  11.974  1.00  0.00      SOLV
+ATOM   1361  H1  TIP3  446     -10.971  -7.831  11.282  1.00  0.00      SOLV
+ATOM   1362  H2  TIP3  446      -9.998  -8.834  11.872  1.00  0.00      SOLV
+ATOM   1363  OH2 TIP3  447      -7.262  -7.804   9.799  1.00  0.00      SOLV
+ATOM   1364  H1  TIP3  447      -6.299  -7.942   9.873  1.00  0.00      SOLV
+ATOM   1365  H2  TIP3  447      -7.349  -7.408   8.901  1.00  0.00      SOLV
+ATOM   1366  OH2 TIP3  448      -7.545  -6.865   7.270  1.00  0.00      SOLV
+ATOM   1367  H1  TIP3  448      -8.042  -7.099   6.462  1.00  0.00      SOLV
+ATOM   1368  H2  TIP3  448      -6.824  -6.322   6.885  1.00  0.00      SOLV
+ATOM   1369  OH2 TIP3  449      -9.505 -10.624  12.091  1.00  0.00      SOLV
+ATOM   1370  H1  TIP3  449      -9.877 -11.500  11.823  1.00  0.00      SOLV
+ATOM   1371  H2  TIP3  449      -8.602 -10.715  11.760  1.00  0.00      SOLV
+ATOM   1372  OH2 TIP3  450      -4.649  -2.342   9.283  1.00  0.00      SOLV
+ATOM   1373  H1  TIP3  450      -5.432  -2.618   8.758  1.00  0.00      SOLV
+ATOM   1374  H2  TIP3  450      -5.076  -2.079  10.131  1.00  0.00      SOLV
+ATOM   1375  OH2 TIP3  451      -1.150  -9.461   7.534  1.00  0.00      SOLV
+ATOM   1376  H1  TIP3  451      -2.120  -9.557   7.384  1.00  0.00      SOLV
+ATOM   1377  H2  TIP3  451      -1.074  -8.597   7.990  1.00  0.00      SOLV
+ATOM   1378  OH2 TIP3  452      -0.452  -7.313   9.167  1.00  0.00      SOLV
+ATOM   1379  H1  TIP3  452       0.448  -7.441   9.525  1.00  0.00      SOLV
+ATOM   1380  H2  TIP3  452      -0.397  -6.414   8.788  1.00  0.00      SOLV
+ATOM   1381  OH2 TIP3  453      -2.898  -0.463   8.304  1.00  0.00      SOLV
+ATOM   1382  H1  TIP3  453      -3.377   0.377   8.404  1.00  0.00      SOLV
+ATOM   1383  H2  TIP3  453      -3.589  -1.115   8.557  1.00  0.00      SOLV
+ATOM   1384  OH2 TIP3  454       4.269  -6.886   8.790  1.00  0.00      SOLV
+ATOM   1385  H1  TIP3  454       3.838  -7.084   7.921  1.00  0.00      SOLV
+ATOM   1386  H2  TIP3  454       4.513  -5.951   8.603  1.00  0.00      SOLV
+ATOM   1387  OH2 TIP3  455       3.189   1.525   9.381  1.00  0.00      SOLV
+ATOM   1388  H1  TIP3  455       2.517   0.857   9.575  1.00  0.00      SOLV
+ATOM   1389  H2  TIP3  455       3.464   1.287   8.474  1.00  0.00      SOLV
+ATOM   1390  OH2 TIP3  456      -7.463   0.591  11.911  1.00  0.00      SOLV
+ATOM   1391  H1  TIP3  456      -7.151   1.514  11.999  1.00  0.00      SOLV
+ATOM   1392  H2  TIP3  456      -8.273   0.735  11.403  1.00  0.00      SOLV
+ATOM   1393  OH2 TIP3  457     -11.832  -4.498   7.087  1.00  0.00      SOLV
+ATOM   1394  H1  TIP3  457     -11.217  -3.916   7.589  1.00  0.00      SOLV
+ATOM   1395  H2  TIP3  457     -12.687  -4.108   7.330  1.00  0.00      SOLV
+ATOM   1396  OH2 TIP3  458      -5.965  -1.619  11.576  1.00  0.00      SOLV
+ATOM   1397  H1  TIP3  458      -6.580  -0.867  11.650  1.00  0.00      SOLV
+ATOM   1398  H2  TIP3  458      -6.522  -2.371  11.889  1.00  0.00      SOLV
+ATOM   1399  OH2 TIP3  459      -7.202   3.326  11.707  1.00  0.00      SOLV
+ATOM   1400  H1  TIP3  459      -8.116   3.640  11.857  1.00  0.00      SOLV
+ATOM   1401  H2  TIP3  459      -7.018   3.627  10.809  1.00  0.00      SOLV
+ATOM   1402  OH2 TIP3  460       0.623  -0.298   6.924  1.00  0.00      SOLV
+ATOM   1403  H1  TIP3  460       0.835  -0.847   7.716  1.00  0.00      SOLV
+ATOM   1404  H2  TIP3  460      -0.329  -0.455   6.799  1.00  0.00      SOLV
+ATOM   1405  OH2 TIP3  461       4.845   3.881   7.019  1.00  0.00      SOLV
+ATOM   1406  H1  TIP3  461       5.101   4.607   6.426  1.00  0.00      SOLV
+ATOM   1407  H2  TIP3  461       4.144   4.337   7.533  1.00  0.00      SOLV
+ATOM   1408  OH2 TIP3  462       1.636  -1.739   8.986  1.00  0.00      SOLV
+ATOM   1409  H1  TIP3  462       1.296  -2.472   9.531  1.00  0.00      SOLV
+ATOM   1410  H2  TIP3  462       2.598  -1.851   9.138  1.00  0.00      SOLV
+ATOM   1411  OH2 TIP3  463      -7.261   0.337   8.589  1.00  0.00      SOLV
+ATOM   1412  H1  TIP3  463      -6.508   0.098   9.137  1.00  0.00      SOLV
+ATOM   1413  H2  TIP3  463      -6.840   1.067   8.077  1.00  0.00      SOLV
+ATOM   1414  OH2 TIP3  464     -10.309  -2.726   8.524  1.00  0.00      SOLV
+ATOM   1415  H1  TIP3  464     -10.878  -2.170   9.104  1.00  0.00      SOLV
+ATOM   1416  H2  TIP3  464      -9.852  -2.008   8.038  1.00  0.00      SOLV
+ATOM   1417  OH2 TIP3  465      -1.261 -10.762   9.986  1.00  0.00      SOLV
+ATOM   1418  H1  TIP3  465      -1.161 -10.307   9.125  1.00  0.00      SOLV
+ATOM   1419  H2  TIP3  465      -0.885 -10.095  10.612  1.00  0.00      SOLV
+ATOM   1420  OH2 TIP3  466      -4.734  -8.561  10.909  1.00  0.00      SOLV
+ATOM   1421  H1  TIP3  466      -3.962  -7.947  10.944  1.00  0.00      SOLV
+ATOM   1422  H2  TIP3  466      -4.943  -8.674  11.847  1.00  0.00      SOLV
+ATOM   1423  OH2 TIP3  467      -3.314 -11.723  11.478  1.00  0.00      SOLV
+ATOM   1424  H1  TIP3  467      -3.309 -10.991  12.106  1.00  0.00      SOLV
+ATOM   1425  H2  TIP3  467      -2.633 -11.414  10.842  1.00  0.00      SOLV
+ATOM   1426  OH2 TIP3  468      -7.799 -10.150   8.172  1.00  0.00      SOLV
+ATOM   1427  H1  TIP3  468      -7.972  -9.400   8.768  1.00  0.00      SOLV
+ATOM   1428  H2  TIP3  468      -6.949 -10.473   8.545  1.00  0.00      SOLV
+ATOM   1429  OH2 TIP3  469      -9.409  -0.455   7.168  1.00  0.00      SOLV
+ATOM   1430  H1  TIP3  469      -8.700  -0.042   7.716  1.00  0.00      SOLV
+ATOM   1431  H2  TIP3  469      -8.850  -0.985   6.557  1.00  0.00      SOLV
+ATOM   1432  OH2 TIP3  470     -11.472  -7.239   6.658  1.00  0.00      SOLV
+ATOM   1433  H1  TIP3  470     -11.580  -6.285   6.829  1.00  0.00      SOLV
+ATOM   1434  H2  TIP3  470     -11.721  -7.328   5.731  1.00  0.00      SOLV
+ATOM   1435  OH2 TIP3  471     -11.569   1.656  11.132  1.00  0.00      SOLV
+ATOM   1436  H1  TIP3  471     -12.402   1.704  11.631  1.00  0.00      SOLV
+ATOM   1437  H2  TIP3  471     -11.693   2.306  10.401  1.00  0.00      SOLV
+ATOM   1438  OH2 TIP3  472      -3.497   2.162   5.031  1.00  0.00      SOLV
+ATOM   1439  H1  TIP3  472      -4.142   2.220   5.768  1.00  0.00      SOLV
+ATOM   1440  H2  TIP3  472      -3.108   1.286   5.183  1.00  0.00      SOLV
+ATOM   1441  OH2 TIP3  473       1.075   2.212   5.989  1.00  0.00      SOLV
+ATOM   1442  H1  TIP3  473       1.013   1.328   6.411  1.00  0.00      SOLV
+ATOM   1443  H2  TIP3  473       1.913   2.152   5.499  1.00  0.00      SOLV
+ATOM   1444  OH2 TIP3  474      -7.949  -2.220   5.716  1.00  0.00      SOLV
+ATOM   1445  H1  TIP3  474      -7.582  -2.655   6.511  1.00  0.00      SOLV
+ATOM   1446  H2  TIP3  474      -7.110  -2.101   5.214  1.00  0.00      SOLV
+ATOM   1447  OH2 TIP3  475      -2.018  -0.420   5.673  1.00  0.00      SOLV
+ATOM   1448  H1  TIP3  475      -2.432  -0.465   6.560  1.00  0.00      SOLV
+ATOM   1449  H2  TIP3  475      -2.181  -1.335   5.350  1.00  0.00      SOLV
+ATOM   1450  OH2 TIP3  476      -6.755  -3.462   7.935  1.00  0.00      SOLV
+ATOM   1451  H1  TIP3  476      -7.296  -3.973   8.568  1.00  0.00      SOLV
+ATOM   1452  H2  TIP3  476      -6.351  -4.161   7.377  1.00  0.00      SOLV
+ATOM   1453  OH2 TIP3  477      -5.544  -5.293   6.265  1.00  0.00      SOLV
+ATOM   1454  H1  TIP3  477      -5.536  -5.061   5.311  1.00  0.00      SOLV
+ATOM   1455  H2  TIP3  477      -4.581  -5.404   6.424  1.00  0.00      SOLV
+ATOM   1456  OH2 TIP3  478       3.195  -3.515   5.853  1.00  0.00      SOLV
+ATOM   1457  H1  TIP3  478       3.340  -3.661   4.897  1.00  0.00      SOLV
+ATOM   1458  H2  TIP3  478       3.131  -2.529   5.850  1.00  0.00      SOLV
+ATOM   1459  OH2 TIP3  479     -12.099  -0.331   6.883  1.00  0.00      SOLV
+ATOM   1460  H1  TIP3  479     -11.128  -0.217   7.006  1.00  0.00      SOLV
+ATOM   1461  H2  TIP3  479     -12.083  -1.057   6.225  1.00  0.00      SOLV
+ATOM   1462  OH2 TIP3  480       4.240  -2.311   9.611  1.00  0.00      SOLV
+ATOM   1463  H1  TIP3  480       5.000  -1.703   9.718  1.00  0.00      SOLV
+ATOM   1464  H2  TIP3  480       4.340  -2.912  10.385  1.00  0.00      SOLV
+ATOM   1465  OH2 TIP3  481       4.474  -4.269  11.473  1.00  0.00      SOLV
+ATOM   1466  H1  TIP3  481       3.800  -4.792  11.951  1.00  0.00      SOLV
+ATOM   1467  H2  TIP3  481       5.265  -4.362  12.042  1.00  0.00      SOLV
+ATOM   1468  OH2 TIP3  482       4.847  -4.364   7.871  1.00  0.00      SOLV
+ATOM   1469  H1  TIP3  482       4.269  -4.135   7.108  1.00  0.00      SOLV
+ATOM   1470  H2  TIP3  482       4.616  -3.629   8.478  1.00  0.00      SOLV
+ATOM   1471  OH2 TIP3  483       3.180  -7.275   6.323  1.00  0.00      SOLV
+ATOM   1472  H1  TIP3  483       3.034  -6.769   5.514  1.00  0.00      SOLV
+ATOM   1473  H2  TIP3  483       2.847  -8.153   6.033  1.00  0.00      SOLV
+ATOM   1474  OH2 TIP3  484       2.350  -5.732  12.437  1.00  0.00      SOLV
+ATOM   1475  H1  TIP3  484       2.092  -6.457  11.830  1.00  0.00      SOLV
+ATOM   1476  H2  TIP3  484       1.533  -5.524  12.924  1.00  0.00      SOLV
+ATOM   1477  OH2 TIP3  485       2.263  -9.691   5.482  1.00  0.00      SOLV
+ATOM   1478  H1  TIP3  485       2.858 -10.305   5.956  1.00  0.00      SOLV
+ATOM   1479  H2  TIP3  485       1.439 -10.201   5.400  1.00  0.00      SOLV
+ATOM   1480  OH2 TIP3  486       2.148  -7.727  10.437  1.00  0.00      SOLV
+ATOM   1481  H1  TIP3  486       2.437  -8.668  10.499  1.00  0.00      SOLV
+ATOM   1482  H2  TIP3  486       2.878  -7.371   9.888  1.00  0.00      SOLV
+ATOM   1483  OH2 TIP3  487       2.833 -10.388  10.745  1.00  0.00      SOLV
+ATOM   1484  H1  TIP3  487       3.132 -10.787  11.591  1.00  0.00      SOLV
+ATOM   1485  H2  TIP3  487       2.160 -11.040  10.470  1.00  0.00      SOLV
+ATOM   1486  OH2 TIP3  488       4.262 -11.023   6.948  1.00  0.00      SOLV
+ATOM   1487  H1  TIP3  488       4.894 -11.494   6.364  1.00  0.00      SOLV
+ATOM   1488  H2  TIP3  488       4.839 -10.330   7.329  1.00  0.00      SOLV
+ATOM   1489  OH2 TIP3  489     -13.346 -11.106   9.458  1.00  0.00      SOLV
+ATOM   1490  H1  TIP3  489     -13.290 -11.108  10.426  1.00  0.00      SOLV
+ATOM   1491  H2  TIP3  489     -12.758 -10.340   9.245  1.00  0.00      SOLV
+ATOM   1492  OH2 TIP3  490       2.126   3.978  12.776  1.00  0.00      SOLV
+ATOM   1493  H1  TIP3  490       2.641   3.896  11.947  1.00  0.00      SOLV
+ATOM   1494  H2  TIP3  490       2.247   4.918  12.973  1.00  0.00      SOLV
+ATOM   1495  OH2 TIP3  491       3.821 -11.814  12.896  1.00  0.00      SOLV
+ATOM   1496  H1  TIP3  491       3.816 -12.789  12.840  1.00  0.00      SOLV
+ATOM   1497  H2  TIP3  491       4.773 -11.586  12.826  1.00  0.00      SOLV
+ATOM   1498  OH2 TIP3  492     -10.664 -12.971  11.463  1.00  0.00      SOLV
+ATOM   1499  H1  TIP3  492     -11.547 -13.317  11.250  1.00  0.00      SOLV
+ATOM   1500  H2  TIP3  492     -10.200 -13.807  11.641  1.00  0.00      SOLV
+ATOM   1501  OH2 TIP3  493     -12.067 -12.692   7.593  1.00  0.00      SOLV
+ATOM   1502  H1  TIP3  493     -11.344 -12.067   7.395  1.00  0.00      SOLV
+ATOM   1503  H2  TIP3  493     -12.592 -12.185   8.245  1.00  0.00      SOLV
+ATOM   1504  OH2 TIP3  494      -6.052 -12.004  11.567  1.00  0.00      SOLV
+ATOM   1505  H1  TIP3  494      -5.075 -12.020  11.610  1.00  0.00      SOLV
+ATOM   1506  H2  TIP3  494      -6.257 -12.486  12.392  1.00  0.00      SOLV
+ATOM   1507  OH2 TIP3  495       0.967 -12.322   9.842  1.00  0.00      SOLV
+ATOM   1508  H1  TIP3  495       0.154 -11.790   9.974  1.00  0.00      SOLV
+ATOM   1509  H2  TIP3  495       0.571 -13.184   9.595  1.00  0.00      SOLV
+ATOM   1510  OH2 TIP3  496     -11.845   3.450   9.053  1.00  0.00      SOLV
+ATOM   1511  H1  TIP3  496     -12.755   3.198   8.793  1.00  0.00      SOLV
+ATOM   1512  H2  TIP3  496     -11.818   4.383   8.769  1.00  0.00      SOLV
+ATOM   1513  OH2 TIP3  497      -9.848 -11.222   6.662  1.00  0.00      SOLV
+ATOM   1514  H1  TIP3  497      -9.370 -11.931   6.202  1.00  0.00      SOLV
+ATOM   1515  H2  TIP3  497      -9.158 -10.873   7.270  1.00  0.00      SOLV
+ATOM   1516  OH2 TIP3  498      -5.341 -10.651   9.230  1.00  0.00      SOLV
+ATOM   1517  H1  TIP3  498      -5.597 -11.277   9.940  1.00  0.00      SOLV
+ATOM   1518  H2  TIP3  498      -5.017  -9.905   9.780  1.00  0.00      SOLV
+ATOM   1519  OH2 TIP3  499      -3.365   4.770   7.901  1.00  0.00      SOLV
+ATOM   1520  H1  TIP3  499      -2.785   4.640   7.140  1.00  0.00      SOLV
+ATOM   1521  H2  TIP3  499      -4.092   4.140   7.694  1.00  0.00      SOLV
+ATOM   1522  OH2 TIP3  500       3.760   3.910  10.525  1.00  0.00      SOLV
+ATOM   1523  H1  TIP3  500       3.543   3.031  10.129  1.00  0.00      SOLV
+ATOM   1524  H2  TIP3  500       3.582   4.493   9.758  1.00  0.00      SOLV
+ATOM   1525  OH2 TIP3  501      -9.725   3.842   6.104  1.00  0.00      SOLV
+ATOM   1526  H1  TIP3  501     -10.072   3.776   7.007  1.00  0.00      SOLV
+ATOM   1527  H2  TIP3  501      -8.965   3.241   6.153  1.00  0.00      SOLV
+ATOM   1528  OH2 TIP3  502       6.286  -7.025  10.980  1.00  0.00      SOLV
+ATOM   1529  H1  TIP3  502       6.155  -6.165  11.407  1.00  0.00      SOLV
+ATOM   1530  H2  TIP3  502       5.589  -7.020  10.302  1.00  0.00      SOLV
+ATOM   1531  OH2 TIP3  503       6.825  -4.596  12.786  1.00  0.00      SOLV
+ATOM   1532  H1  TIP3  503       6.967  -4.723  13.747  1.00  0.00      SOLV
+ATOM   1533  H2  TIP3  503       7.579  -4.036  12.571  1.00  0.00      SOLV
+ATOM   1534  OH2 TIP3  504       6.531  -0.708   9.430  1.00  0.00      SOLV
+ATOM   1535  H1  TIP3  504       6.471  -0.334   8.528  1.00  0.00      SOLV
+ATOM   1536  H2  TIP3  504       6.804   0.074   9.951  1.00  0.00      SOLV
+ATOM   1537  OH2 TIP3  505      11.914  -4.213  11.757  1.00  0.00      SOLV
+ATOM   1538  H1  TIP3  505      11.300  -4.150  11.006  1.00  0.00      SOLV
+ATOM   1539  H2  TIP3  505      11.727  -5.125  12.043  1.00  0.00      SOLV
+ATOM   1540  OH2 TIP3  506      10.099  -4.361   9.710  1.00  0.00      SOLV
+ATOM   1541  H1  TIP3  506       9.543  -3.605   9.406  1.00  0.00      SOLV
+ATOM   1542  H2  TIP3  506       9.460  -5.080   9.637  1.00  0.00      SOLV
+ATOM   1543  OH2 TIP3  507       8.964   3.520  12.144  1.00  0.00      SOLV
+ATOM   1544  H1  TIP3  507       8.866   3.449  13.123  1.00  0.00      SOLV
+ATOM   1545  H2  TIP3  507       8.352   2.831  11.833  1.00  0.00      SOLV
+ATOM   1546  OH2 TIP3  508      11.109  -6.940  11.910  1.00  0.00      SOLV
+ATOM   1547  H1  TIP3  508      10.177  -7.164  12.103  1.00  0.00      SOLV
+ATOM   1548  H2  TIP3  508      11.231  -7.369  11.041  1.00  0.00      SOLV
+ATOM   1549  OH2 TIP3  509      12.583  -9.303   5.359  1.00  0.00      SOLV
+ATOM   1550  H1  TIP3  509      12.359  -9.753   6.189  1.00  0.00      SOLV
+ATOM   1551  H2  TIP3  509      11.768  -8.797   5.188  1.00  0.00      SOLV
+ATOM   1552  OH2 TIP3  510       6.176 -10.485  12.837  1.00  0.00      SOLV
+ATOM   1553  H1  TIP3  510       6.642  -9.706  13.157  1.00  0.00      SOLV
+ATOM   1554  H2  TIP3  510       6.402 -10.507  11.893  1.00  0.00      SOLV
+ATOM   1555  OH2 TIP3  511       5.841  -9.108   8.261  1.00  0.00      SOLV
+ATOM   1556  H1  TIP3  511       6.590  -8.621   7.853  1.00  0.00      SOLV
+ATOM   1557  H2  TIP3  511       5.272  -8.356   8.521  1.00  0.00      SOLV
+ATOM   1558  OH2 TIP3  512       8.542  -7.904  12.353  1.00  0.00      SOLV
+ATOM   1559  H1  TIP3  512       7.784  -7.694  11.763  1.00  0.00      SOLV
+ATOM   1560  H2  TIP3  512       8.765  -8.831  12.109  1.00  0.00      SOLV
+ATOM   1561  OH2 TIP3  513      11.976  -7.809   9.373  1.00  0.00      SOLV
+ATOM   1562  H1  TIP3  513      12.752  -7.387   9.800  1.00  0.00      SOLV
+ATOM   1563  H2  TIP3  513      11.773  -7.220   8.620  1.00  0.00      SOLV
+ATOM   1564  OH2 TIP3  514      10.768  -6.545   7.144  1.00  0.00      SOLV
+ATOM   1565  H1  TIP3  514       9.841  -6.799   7.261  1.00  0.00      SOLV
+ATOM   1566  H2  TIP3  514      10.885  -6.855   6.218  1.00  0.00      SOLV
+ATOM   1567  OH2 TIP3  515       9.487 -10.440  11.834  1.00  0.00      SOLV
+ATOM   1568  H1  TIP3  515       9.071 -11.318  12.013  1.00  0.00      SOLV
+ATOM   1569  H2  TIP3  515      10.119 -10.699  11.154  1.00  0.00      SOLV
+ATOM   1570  OH2 TIP3  516      11.235   0.290  11.317  1.00  0.00      SOLV
+ATOM   1571  H1  TIP3  516      11.777   0.913  11.829  1.00  0.00      SOLV
+ATOM   1572  H2  TIP3  516      10.648   0.890  10.838  1.00  0.00      SOLV
+ATOM   1573  OH2 TIP3  517       7.434  -4.719   7.050  1.00  0.00      SOLV
+ATOM   1574  H1  TIP3  517       7.852  -3.985   7.547  1.00  0.00      SOLV
+ATOM   1575  H2  TIP3  517       6.501  -4.609   7.344  1.00  0.00      SOLV
+ATOM   1576  OH2 TIP3  518      12.579  -1.666  12.614  1.00  0.00      SOLV
+ATOM   1577  H1  TIP3  518      12.048  -1.147  11.981  1.00  0.00      SOLV
+ATOM   1578  H2  TIP3  518      12.480  -2.579  12.244  1.00  0.00      SOLV
+ATOM   1579  OH2 TIP3  519      11.410   3.740  10.922  1.00  0.00      SOLV
+ATOM   1580  H1  TIP3  519      10.544   3.717  11.378  1.00  0.00      SOLV
+ATOM   1581  H2  TIP3  519      11.855   4.467  11.411  1.00  0.00      SOLV
+ATOM   1582  OH2 TIP3  520      13.078   1.107   5.251  1.00  0.00      SOLV
+ATOM   1583  H1  TIP3  520      12.733   0.326   4.798  1.00  0.00      SOLV
+ATOM   1584  H2  TIP3  520      13.502   0.713   6.036  1.00  0.00      SOLV
+ATOM   1585  OH2 TIP3  521      11.749   0.368   8.015  1.00  0.00      SOLV
+ATOM   1586  H1  TIP3  521      12.360  -0.104   8.589  1.00  0.00      SOLV
+ATOM   1587  H2  TIP3  521      12.030   1.300   8.155  1.00  0.00      SOLV
+ATOM   1588  OH2 TIP3  522       8.384  -2.596   8.620  1.00  0.00      SOLV
+ATOM   1589  H1  TIP3  522       7.695  -2.049   9.053  1.00  0.00      SOLV
+ATOM   1590  H2  TIP3  522       8.832  -1.901   8.090  1.00  0.00      SOLV
+ATOM   1591  OH2 TIP3  523      12.506   2.930   8.601  1.00  0.00      SOLV
+ATOM   1592  H1  TIP3  523      12.368   3.727   8.044  1.00  0.00      SOLV
+ATOM   1593  H2  TIP3  523      12.079   3.221   9.443  1.00  0.00      SOLV
+ATOM   1594  OH2 TIP3  524      11.445 -10.196   7.955  1.00  0.00      SOLV
+ATOM   1595  H1  TIP3  524      11.453  -9.379   8.488  1.00  0.00      SOLV
+ATOM   1596  H2  TIP3  524      12.160 -10.694   8.403  1.00  0.00      SOLV
+ATOM   1597  OH2 TIP3  525       9.443  -0.637   7.034  1.00  0.00      SOLV
+ATOM   1598  H1  TIP3  525      10.215  -0.144   7.402  1.00  0.00      SOLV
+ATOM   1599  H2  TIP3  525       9.911  -1.196   6.378  1.00  0.00      SOLV
+ATOM   1600  OH2 TIP3  526       7.637  -7.456   6.937  1.00  0.00      SOLV
+ATOM   1601  H1  TIP3  526       7.523  -6.484   6.937  1.00  0.00      SOLV
+ATOM   1602  H2  TIP3  526       7.559  -7.681   5.999  1.00  0.00      SOLV
+ATOM   1603  OH2 TIP3  527       7.099   1.681  10.873  1.00  0.00      SOLV
+ATOM   1604  H1  TIP3  527       6.196   1.902  11.125  1.00  0.00      SOLV
+ATOM   1605  H2  TIP3  527       7.229   2.314  10.129  1.00  0.00      SOLV
+ATOM   1606  OH2 TIP3  528      10.775  -2.419   5.460  1.00  0.00      SOLV
+ATOM   1607  H1  TIP3  528      11.180  -2.927   6.193  1.00  0.00      SOLV
+ATOM   1608  H2  TIP3  528      11.476  -2.524   4.778  1.00  0.00      SOLV
+ATOM   1609  OH2 TIP3  529      11.887  -4.021   7.520  1.00  0.00      SOLV
+ATOM   1610  H1  TIP3  529      11.412  -3.980   8.368  1.00  0.00      SOLV
+ATOM   1611  H2  TIP3  529      11.684  -4.945   7.269  1.00  0.00      SOLV
+ATOM   1612  OH2 TIP3  530      12.695   5.242   7.152  1.00  0.00      SOLV
+ATOM   1613  H1  TIP3  530      13.572   5.588   7.415  1.00  0.00      SOLV
+ATOM   1614  H2  TIP3  530      12.709   5.327   6.194  1.00  0.00      SOLV
+ATOM   1615  OH2 TIP3  531       6.802  -0.078   6.691  1.00  0.00      SOLV
+ATOM   1616  H1  TIP3  531       7.769  -0.213   6.805  1.00  0.00      SOLV
+ATOM   1617  H2  TIP3  531       6.617  -0.752   5.997  1.00  0.00      SOLV
+ATOM   1618  OH2 TIP3  532       5.674   4.758  12.301  1.00  0.00      SOLV
+ATOM   1619  H1  TIP3  532       5.101   4.320  11.634  1.00  0.00      SOLV
+ATOM   1620  H2  TIP3  532       5.450   4.290  13.128  1.00  0.00      SOLV
+ATOM   1621  OH2 TIP3  533       5.758 -11.111  10.068  1.00  0.00      SOLV
+ATOM   1622  H1  TIP3  533       4.790 -11.155  10.156  1.00  0.00      SOLV
+ATOM   1623  H2  TIP3  533       5.843 -10.328   9.480  1.00  0.00      SOLV
+ATOM   1624  OH2 TIP3  534       8.421 -12.891  12.123  1.00  0.00      SOLV
+ATOM   1625  H1  TIP3  534       7.500 -13.078  11.877  1.00  0.00      SOLV
+ATOM   1626  H2  TIP3  534       8.788 -13.786  12.039  1.00  0.00      SOLV
+ATOM   1627  OH2 TIP3  535       7.219 -12.646   8.245  1.00  0.00      SOLV
+ATOM   1628  H1  TIP3  535       7.817 -12.039   7.767  1.00  0.00      SOLV
+ATOM   1629  H2  TIP3  535       6.752 -12.037   8.846  1.00  0.00      SOLV
+ATOM   1630  OH2 TIP3  536      12.996 -12.760  12.704  1.00  0.00      SOLV
+ATOM   1631  H1  TIP3  536      13.505 -11.945  12.529  1.00  0.00      SOLV
+ATOM   1632  H2  TIP3  536      12.978 -12.776  13.665  1.00  0.00      SOLV
+ATOM   1633  OH2 TIP3  537       6.905   3.465   8.860  1.00  0.00      SOLV
+ATOM   1634  H1  TIP3  537       6.158   3.445   8.232  1.00  0.00      SOLV
+ATOM   1635  H2  TIP3  537       7.082   4.428   8.872  1.00  0.00      SOLV
+ATOM   1636  OH2 TIP3  538       9.106 -11.183   6.687  1.00  0.00      SOLV
+ATOM   1637  H1  TIP3  538       9.484 -11.814   6.043  1.00  0.00      SOLV
+ATOM   1638  H2  TIP3  538       9.903 -10.898   7.181  1.00  0.00      SOLV
+ATOM   1639  OH2 TIP3  539       8.471   3.690   5.950  1.00  0.00      SOLV
+ATOM   1640  H1  TIP3  539       8.370   3.755   6.910  1.00  0.00      SOLV
+ATOM   1641  H2  TIP3  539       9.399   3.387   5.857  1.00  0.00      SOLV
+ATOM   1642  OH2 TIP3  540     -12.798  12.141  11.411  1.00  0.00      SOLV
+ATOM   1643  H1  TIP3  540     -13.414  12.800  11.806  1.00  0.00      SOLV
+ATOM   1644  H2  TIP3  540     -13.158  11.302  11.743  1.00  0.00      SOLV
+ATOM   1645  OH2 TIP3  541       0.112   9.710  11.954  1.00  0.00      SOLV
+ATOM   1646  H1  TIP3  541       0.597   9.407  12.745  1.00  0.00      SOLV
+ATOM   1647  H2  TIP3  541       0.822  10.116  11.437  1.00  0.00      SOLV
+ATOM   1648  OH2 TIP3  542      -2.870  12.728   6.737  1.00  0.00      SOLV
+ATOM   1649  H1  TIP3  542      -2.451  13.097   7.518  1.00  0.00      SOLV
+ATOM   1650  H2  TIP3  542      -2.121  12.370   6.220  1.00  0.00      SOLV
+ATOM   1651  OH2 TIP3  543       3.112   5.526   8.332  1.00  0.00      SOLV
+ATOM   1652  H1  TIP3  543       2.192   5.708   8.622  1.00  0.00      SOLV
+ATOM   1653  H2  TIP3  543       3.362   6.409   7.991  1.00  0.00      SOLV
+ATOM   1654  OH2 TIP3  544      -3.554   8.727   6.886  1.00  0.00      SOLV
+ATOM   1655  H1  TIP3  544      -4.251   8.606   7.562  1.00  0.00      SOLV
+ATOM   1656  H2  TIP3  544      -3.911   8.167   6.162  1.00  0.00      SOLV
+ATOM   1657  OH2 TIP3  545      -7.363  11.322  12.475  1.00  0.00      SOLV
+ATOM   1658  H1  TIP3  545      -8.329  11.458  12.510  1.00  0.00      SOLV
+ATOM   1659  H2  TIP3  545      -7.263  11.230  11.500  1.00  0.00      SOLV
+ATOM   1660  OH2 TIP3  546      -2.557  12.302  10.696  1.00  0.00      SOLV
+ATOM   1661  H1  TIP3  546      -2.768  13.219  10.939  1.00  0.00      SOLV
+ATOM   1662  H2  TIP3  546      -1.689  12.375  10.271  1.00  0.00      SOLV
+ATOM   1663  OH2 TIP3  547      -6.710   9.304   5.761  1.00  0.00      SOLV
+ATOM   1664  H1  TIP3  547      -7.043   9.092   6.655  1.00  0.00      SOLV
+ATOM   1665  H2  TIP3  547      -7.347   9.982   5.488  1.00  0.00      SOLV
+ATOM   1666  OH2 TIP3  548     -12.850   9.378  12.385  1.00  0.00      SOLV
+ATOM   1667  H1  TIP3  548     -13.425   9.163  13.142  1.00  0.00      SOLV
+ATOM   1668  H2  TIP3  548     -11.968   9.288  12.772  1.00  0.00      SOLV
+ATOM   1669  OH2 TIP3  549     -12.215   9.766   8.180  1.00  0.00      SOLV
+ATOM   1670  H1  TIP3  549     -11.386  10.234   7.990  1.00  0.00      SOLV
+ATOM   1671  H2  TIP3  549     -12.753  10.167   7.486  1.00  0.00      SOLV
+ATOM   1672  OH2 TIP3  550     -10.177  11.312  12.110  1.00  0.00      SOLV
+ATOM   1673  H1  TIP3  550     -11.005  11.378  11.597  1.00  0.00      SOLV
+ATOM   1674  H2  TIP3  550      -9.961  10.354  11.998  1.00  0.00      SOLV
+ATOM   1675  OH2 TIP3  551      -7.142  10.996   9.748  1.00  0.00      SOLV
+ATOM   1676  H1  TIP3  551      -6.189  10.919   9.607  1.00  0.00      SOLV
+ATOM   1677  H2  TIP3  551      -7.418  11.461   8.921  1.00  0.00      SOLV
+ATOM   1678  OH2 TIP3  552      -7.684  11.916   7.273  1.00  0.00      SOLV
+ATOM   1679  H1  TIP3  552      -8.208  11.695   6.486  1.00  0.00      SOLV
+ATOM   1680  H2  TIP3  552      -6.909  12.365   6.866  1.00  0.00      SOLV
+ATOM   1681  OH2 TIP3  553      -9.452   8.689  11.961  1.00  0.00      SOLV
+ATOM   1682  H1  TIP3  553      -9.914   7.822  11.890  1.00  0.00      SOLV
+ATOM   1683  H2  TIP3  553      -8.556   8.441  11.705  1.00  0.00      SOLV
+ATOM   1684  OH2 TIP3  554      -1.238   9.526   7.888  1.00  0.00      SOLV
+ATOM   1685  H1  TIP3  554      -2.075   9.186   7.483  1.00  0.00      SOLV
+ATOM   1686  H2  TIP3  554      -1.458  10.458   7.971  1.00  0.00      SOLV
+ATOM   1687  OH2 TIP3  555       0.011  12.147   9.139  1.00  0.00      SOLV
+ATOM   1688  H1  TIP3  555       0.572  11.595   9.713  1.00  0.00      SOLV
+ATOM   1689  H2  TIP3  555       0.340  11.862   8.275  1.00  0.00      SOLV
+ATOM   1690  OH2 TIP3  556       4.240  11.612   8.761  1.00  0.00      SOLV
+ATOM   1691  H1  TIP3  556       3.886  11.462   7.847  1.00  0.00      SOLV
+ATOM   1692  H2  TIP3  556       4.111  12.591   8.793  1.00  0.00      SOLV
+ATOM   1693  OH2 TIP3  557      -1.261   8.074  10.209  1.00  0.00      SOLV
+ATOM   1694  H1  TIP3  557      -1.266   8.621   9.395  1.00  0.00      SOLV
+ATOM   1695  H2  TIP3  557      -0.876   8.693  10.869  1.00  0.00      SOLV
+ATOM   1696  OH2 TIP3  558      -4.372  10.257  10.916  1.00  0.00      SOLV
+ATOM   1697  H1  TIP3  558      -3.655  10.920  10.783  1.00  0.00      SOLV
+ATOM   1698  H2  TIP3  558      -4.723  10.543  11.768  1.00  0.00      SOLV
+ATOM   1699  OH2 TIP3  559      -3.653   7.082  11.040  1.00  0.00      SOLV
+ATOM   1700  H1  TIP3  559      -3.844   7.913  11.500  1.00  0.00      SOLV
+ATOM   1701  H2  TIP3  559      -2.747   7.282  10.710  1.00  0.00      SOLV
+ATOM   1702  OH2 TIP3  560      -7.798   8.663   8.233  1.00  0.00      SOLV
+ATOM   1703  H1  TIP3  560      -7.912   9.454   8.789  1.00  0.00      SOLV
+ATOM   1704  H2  TIP3  560      -6.916   8.368   8.552  1.00  0.00      SOLV
+ATOM   1705  OH2 TIP3  561     -11.355  11.868   6.638  1.00  0.00      SOLV
+ATOM   1706  H1  TIP3  561     -11.592  12.719   7.071  1.00  0.00      SOLV
+ATOM   1707  H2  TIP3  561     -11.777  11.962   5.782  1.00  0.00      SOLV
+ATOM   1708  OH2 TIP3  562      -5.582  13.032   6.039  1.00  0.00      SOLV
+ATOM   1709  H1  TIP3  562      -5.386  13.879   5.577  1.00  0.00      SOLV
+ATOM   1710  H2  TIP3  562      -4.679  12.811   6.346  1.00  0.00      SOLV
+ATOM   1711  OH2 TIP3  563       3.275  11.333   6.281  1.00  0.00      SOLV
+ATOM   1712  H1  TIP3  563       3.755  11.818   5.587  1.00  0.00      SOLV
+ATOM   1713  H2  TIP3  563       2.928  10.572   5.770  1.00  0.00      SOLV
+ATOM   1714  OH2 TIP3  564       2.690  12.617  12.250  1.00  0.00      SOLV
+ATOM   1715  H1  TIP3  564       2.646  11.898  11.595  1.00  0.00      SOLV
+ATOM   1716  H2  TIP3  564       1.811  13.007  12.168  1.00  0.00      SOLV
+ATOM   1717  OH2 TIP3  565       2.422   8.975   5.149  1.00  0.00      SOLV
+ATOM   1718  H1  TIP3  565       2.807   8.491   5.908  1.00  0.00      SOLV
+ATOM   1719  H2  TIP3  565       1.476   8.718   5.195  1.00  0.00      SOLV
+ATOM   1720  OH2 TIP3  566       2.165  10.651  10.307  1.00  0.00      SOLV
+ATOM   1721  H1  TIP3  566       2.337   9.678  10.316  1.00  0.00      SOLV
+ATOM   1722  H2  TIP3  566       2.901  10.924   9.717  1.00  0.00      SOLV
+ATOM   1723  OH2 TIP3  567       2.814   8.004  10.372  1.00  0.00      SOLV
+ATOM   1724  H1  TIP3  567       3.012   7.494  11.189  1.00  0.00      SOLV
+ATOM   1725  H2  TIP3  567       2.128   7.417   9.984  1.00  0.00      SOLV
+ATOM   1726  OH2 TIP3  568       4.057   7.828   7.091  1.00  0.00      SOLV
+ATOM   1727  H1  TIP3  568       4.577   7.212   6.537  1.00  0.00      SOLV
+ATOM   1728  H2  TIP3  568       4.734   8.495   7.324  1.00  0.00      SOLV
+ATOM   1729  OH2 TIP3  569     -12.970   7.895   9.957  1.00  0.00      SOLV
+ATOM   1730  H1  TIP3  569     -13.021   8.372  10.810  1.00  0.00      SOLV
+ATOM   1731  H2  TIP3  569     -12.721   8.638   9.360  1.00  0.00      SOLV
+ATOM   1732  OH2 TIP3  570       3.669   6.619  12.534  1.00  0.00      SOLV
+ATOM   1733  H1  TIP3  570       4.340   5.918  12.421  1.00  0.00      SOLV
+ATOM   1734  H2  TIP3  570       4.258   7.342  12.817  1.00  0.00      SOLV
+ATOM   1735  OH2 TIP3  571     -10.783   6.333  11.858  1.00  0.00      SOLV
+ATOM   1736  H1  TIP3  571     -11.222   6.167  11.018  1.00  0.00      SOLV
+ATOM   1737  H2  TIP3  571     -10.404   5.446  12.050  1.00  0.00      SOLV
+ATOM   1738  OH2 TIP3  572     -11.880   6.120   8.148  1.00  0.00      SOLV
+ATOM   1739  H1  TIP3  572     -11.184   6.631   7.680  1.00  0.00      SOLV
+ATOM   1740  H2  TIP3  572     -12.236   6.799   8.762  1.00  0.00      SOLV
+ATOM   1741  OH2 TIP3  573      -6.110   6.082  12.070  1.00  0.00      SOLV
+ATOM   1742  H1  TIP3  573      -5.212   6.293  11.766  1.00  0.00      SOLV
+ATOM   1743  H2  TIP3  573      -6.091   5.123  12.165  1.00  0.00      SOLV
+ATOM   1744  OH2 TIP3  574       0.788   6.340   9.524  1.00  0.00      SOLV
+ATOM   1745  H1  TIP3  574       0.013   6.911   9.709  1.00  0.00      SOLV
+ATOM   1746  H2  TIP3  574       0.348   5.463   9.580  1.00  0.00      SOLV
+ATOM   1747  OH2 TIP3  575      -9.827   7.450   6.775  1.00  0.00      SOLV
+ATOM   1748  H1  TIP3  575      -9.310   6.930   6.128  1.00  0.00      SOLV
+ATOM   1749  H2  TIP3  575      -9.115   7.832   7.335  1.00  0.00      SOLV
+ATOM   1750  OH2 TIP3  576      -5.217   8.392   9.088  1.00  0.00      SOLV
+ATOM   1751  H1  TIP3  576      -4.816   7.598   9.486  1.00  0.00      SOLV
+ATOM   1752  H2  TIP3  576      -4.921   9.073   9.732  1.00  0.00      SOLV
+ATOM   1753  OH2 TIP3  577       6.216  12.742  10.782  1.00  0.00      SOLV
+ATOM   1754  H1  TIP3  577       6.083  13.556  10.272  1.00  0.00      SOLV
+ATOM   1755  H2  TIP3  577       5.611  12.143  10.320  1.00  0.00      SOLV
+ATOM   1756  OH2 TIP3  578      11.100  11.104  12.354  1.00  0.00      SOLV
+ATOM   1757  H1  TIP3  578      10.148  11.262  12.182  1.00  0.00      SOLV
+ATOM   1758  H2  TIP3  578      11.431  11.034  11.431  1.00  0.00      SOLV
+ATOM   1759  OH2 TIP3  579      12.480  10.007   5.620  1.00  0.00      SOLV
+ATOM   1760  H1  TIP3  579      12.183   9.366   6.294  1.00  0.00      SOLV
+ATOM   1761  H2  TIP3  579      11.766   9.972   4.970  1.00  0.00      SOLV
+ATOM   1762  OH2 TIP3  580       5.837   8.297  12.915  1.00  0.00      SOLV
+ATOM   1763  H1  TIP3  580       6.740   8.502  13.187  1.00  0.00      SOLV
+ATOM   1764  H2  TIP3  580       5.954   8.193  11.946  1.00  0.00      SOLV
+ATOM   1765  OH2 TIP3  581       5.968   9.707   7.938  1.00  0.00      SOLV
+ATOM   1766  H1  TIP3  581       6.666  10.282   7.561  1.00  0.00      SOLV
+ATOM   1767  H2  TIP3  581       5.377  10.402   8.298  1.00  0.00      SOLV
+ATOM   1768  OH2 TIP3  582       8.363  11.320  11.953  1.00  0.00      SOLV
+ATOM   1769  H1  TIP3  582       7.566  11.591  11.455  1.00  0.00      SOLV
+ATOM   1770  H2  TIP3  582       8.416  10.357  11.751  1.00  0.00      SOLV
+ATOM   1771  OH2 TIP3  583      11.987  10.955   9.711  1.00  0.00      SOLV
+ATOM   1772  H1  TIP3  583      12.840  11.411   9.660  1.00  0.00      SOLV
+ATOM   1773  H2  TIP3  583      11.518  11.369   8.947  1.00  0.00      SOLV
+ATOM   1774  OH2 TIP3  584      10.835  11.808   7.474  1.00  0.00      SOLV
+ATOM   1775  H1  TIP3  584       9.912  11.929   7.210  1.00  0.00      SOLV
+ATOM   1776  H2  TIP3  584      11.236  11.458   6.665  1.00  0.00      SOLV
+ATOM   1777  OH2 TIP3  585       8.949   8.660  11.645  1.00  0.00      SOLV
+ATOM   1778  H1  TIP3  585       8.618   7.740  11.768  1.00  0.00      SOLV
+ATOM   1779  H2  TIP3  585       9.844   8.487  11.336  1.00  0.00      SOLV
+ATOM   1780  OH2 TIP3  586      11.436   8.610   7.911  1.00  0.00      SOLV
+ATOM   1781  H1  TIP3  586      11.493   9.350   8.543  1.00  0.00      SOLV
+ATOM   1782  H2  TIP3  586      11.939   7.925   8.380  1.00  0.00      SOLV
+ATOM   1783  OH2 TIP3  587       7.481  11.899   7.038  1.00  0.00      SOLV
+ATOM   1784  H1  TIP3  587       7.396  12.734   7.553  1.00  0.00      SOLV
+ATOM   1785  H2  TIP3  587       7.245  12.205   6.157  1.00  0.00      SOLV
+ATOM   1786  OH2 TIP3  588       5.702   8.039  10.122  1.00  0.00      SOLV
+ATOM   1787  H1  TIP3  588       4.729   7.972  10.101  1.00  0.00      SOLV
+ATOM   1788  H2  TIP3  588       5.869   8.638   9.367  1.00  0.00      SOLV
+ATOM   1789  OH2 TIP3  589       8.118   6.162  12.222  1.00  0.00      SOLV
+ATOM   1790  H1  TIP3  589       7.194   5.847  12.150  1.00  0.00      SOLV
+ATOM   1791  H2  TIP3  589       8.575   5.302  12.126  1.00  0.00      SOLV
+ATOM   1792  OH2 TIP3  590       7.240   6.173   8.375  1.00  0.00      SOLV
+ATOM   1793  H1  TIP3  590       7.795   6.735   7.801  1.00  0.00      SOLV
+ATOM   1794  H2  TIP3  590       6.845   6.817   8.985  1.00  0.00      SOLV
+ATOM   1795  OH2 TIP3  591      12.672   5.671  12.388  1.00  0.00      SOLV
+ATOM   1796  H1  TIP3  591      13.455   6.140  12.084  1.00  0.00      SOLV
+ATOM   1797  H2  TIP3  591      12.898   5.419  13.300  1.00  0.00      SOLV
+ATOM   1798  OH2 TIP3  592       9.071   7.621   6.638  1.00  0.00      SOLV
+ATOM   1799  H1  TIP3  592       9.494   6.987   6.028  1.00  0.00      SOLV
+ATOM   1800  H2  TIP3  592       9.845   7.955   7.135  1.00  0.00      SOLV
+ATOM   1801  SOD SOD     1      -8.032   5.354  -7.781  1.00  0.00      SOD 
+ATOM   1802  CLA CLA     1      -5.382   2.471   7.495  1.00  0.00      CLA 
+TER    1803      CLA      1
+END
Binary file test-data/test.xtc has changed
Binary file test-data/test1.dcd has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/traj_select_and_merge.xml	Thu Mar 11 19:54:32 2021 +0000
@@ -0,0 +1,166 @@
+<tool id="traj_selections_and_merge" name="Trajectory select and merge" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
+    <description>- select specific molecules and merge multiple trajectories.</description>
+    <macros>
+        <import>macros.xml</import>
+        <token name="@GALAXY_VERSION@">0</token>
+    </macros>
+    <expand macro="requirements" />
+    <command detect_errors="exit_code"><![CDATA[
+    ln -s '$strin' str.${strin.ext} &&
+    #for $trj in $trajs:
+        ln -s '$trj' `basename '$trj'`.${select.traj_fmt} &&
+    #end for
+    python '$mdtraj_script'
+        --istr str.${strin.ext}
+        --itraj *.${select.traj_fmt}
+        --isele '$selection'
+        --o_str output.${strin.ext} 
+        --o_trj output.${select.traj_fmt} &&
+    mv output.${strin.ext} '$outputstr' &&
+    mv output.${select.traj_fmt} '$outputtraj'
+]]></command>
+    <configfiles>
+        <configfile name="mdtraj_script"><![CDATA[
+import mdtraj as md
+import sys
+import argparse
+
+def parse_command_line(argv):
+    parser = argparse.ArgumentParser()
+    parser.add_argument('--istr', help='input str')
+    parser.add_argument('--itraj', nargs='+', help='input traj')
+    parser.add_argument('--isele', help='selection')
+    parser.add_argument('--o_str', help='MDA Ramachandran plot')
+    parser.add_argument('--o_trj', help='Seaborn Ramachandran plot')
+    return parser.parse_args()
+
+args = parse_command_line(sys.argv)
+list_of_traj = []
+if args.itraj is not None:
+    list_of_traj.extend(args.itraj)
+
+try:
+    traj = md.load(list_of_traj, top=args.istr)
+except Exception as einstance:
+    print(type(einstance))
+    print(einstance.args)
+    print(einstance)
+topology = traj.topology
+try:
+    atoms_to_keep = topology.select(str(args.isele))
+except Exception as einstance:
+    print("Error: Check the selection is valid for the dataset chosen")
+    print(type(einstance))
+    print(einstance.args)
+    print(einstance)
+traj.restrict_atoms(atoms_to_keep)
+newstruct = traj.slice(1)
+newstruct.save(args.o_str)
+traj.save(args.o_trj)
+]]></configfile>
+    </configfiles>
+    <inputs>
+        <param format="pdb,gro" name="strin" type="data" label="PDB/GRO input" />
+        <conditional name="select">
+            <param name="traj_fmt" type="select" label="Trajectory format" help="Select the trajectory format to filter by">
+                <option selected="True" value="dcd">dcd</option>
+                <option value="xtc">xtc</option>
+                <option value="netcdf">netcdf</option>
+                <option value="trr">trr</option>
+            </param>
+            <when value="dcd">
+                <param name="trajs" multiple="True" type="data" format="dcd" label="trajectory file(s) input" />
+            </when>
+            <when value="xtc">
+                <param name="trajs" multiple="True" type="data" format="xtc" label="trajectory file(s) input" />
+            </when>
+            <when value="netcdf">
+                <param name="trajs" multiple="True" type="data" format="netcdf" label="trajectory file(s) input" />
+            </when>
+            <when value="trr">
+                <param name="trajs" multiple="True" type="data" format="trr" label="trajectory file(s) input" />
+            </when>
+        </conditional>
+        <param name="selection" type="text" value="not water and not segname POT and not segname CLA" label="selection to keep" help="A valid mdtraj style selection string that selects atoms to keep in structure and trajectory file output">
+            <validator type="regex" message="Maximum of 60 characters and space allowed.">^[a-zA-Z0-9 ]{1,60}$</validator>
+        </param>
+    </inputs>
+    <outputs>
+        <data name="outputstr" format_source="strin" />
+        <data name="outputtraj" format_source="trajs" />
+    </outputs>
+    <tests>
+        <test>
+            <param name="strin" value="test.pdb" ftype="pdb" />
+            <conditional name="select">
+                <param name="traj_fmt" value="dcd" />
+                <param name="trajs" value="test.dcd" />
+            </conditional>
+            <param name="selection" value="not water and not segname SOD and not segname CLA" />
+            <output name="outputstr">
+                <assert_contents>
+                    <has_text text="ATOM      1  C1  BGL A   1 " />
+                    <has_text text="ATOM     24  HO6 BGL A   1" />
+                </assert_contents>
+            </output>
+            <output name="outputtraj">
+                <assert_contents>
+                    <has_size value="4000" delta="100" />
+                </assert_contents>
+            </output>
+        </test>
+        <test>
+            <param name="strin" value="test.gro" ftype="gro" />
+            <conditional name="select">
+                <param name="traj_fmt" value="xtc" />
+                <param name="trajs" value="test.xtc" />
+            </conditional>
+            <param name="selection" value="resname BGLC" />
+            <output name="outputstr">
+                <assert_contents>
+                    <has_text text="    1BGLC    C1    1" />
+                    <has_text text="    1BGLC   HO6   24" />
+                </assert_contents>
+            </output>
+            <output name="outputtraj">
+                <assert_contents>
+                    <has_size value="1940" delta="100" />
+                </assert_contents>
+            </output>
+        </test>
+    </tests>
+    <help><![CDATA[
+.. class:: infomark
+
+**What it does**
+
+This tool is a filter and multijoin for trajectory files. You can select specific molecules (or atoms) and save out a new structure and trajectory file. If there are multiple trajectories selected, then these will all be combined into a single trajectory output.
+
+Use this tool to:
+  - reduce the size of trajectories for later analysis and help with selections where analysis tools may not have selection features that you need.
+  - combine trajectories for analysis, this is imperative for proper molecular dynamics analysis.
+
+_____
+
+
+.. class:: infomark
+
+**Input**
+
+       - Structure file (pdb,gro)
+       - Choose a format of trajectory file (trr,xtc, dcd, netcdf)
+       - Trajectory file(s) (the files displayed are filtered by the trajectory type chosen).
+       - A valid mdtraj selection for the system under consideration. For example: not water and segname CARA and not type H
+
+_____
+
+
+.. class:: infomark
+
+**Output**
+
+       - Structure file (same as input format)
+       - Trajectory file (same as input format)
+    ]]></help>
+    <expand macro="citations" />
+</tool>