diff test-data/test.gro @ 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
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--- /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