annotate test-data/test.gro @ 2:a26c4750c7c7 draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit dbada20e7b5a09c8b5335df0acd427f424f6c6b9"

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 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