view test-data/packmol_outfile1.pdb @ 2:539fb45630e6 draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
author chemteam
date Mon, 07 Oct 2019 12:46:54 -0400
parents 0b8a0ce446f5
children
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HEADER 
TITLE     Built with Packmol                                             
REMARK   Packmol generated pdb file 
REMARK   Home-Page: http://www.ime.unicamp.br/~martinez/packmol
REMARK
HETATM    1  H   HOH A   1       9.274  18.459  24.988                          
HETATM    2  H   HOH A   1       7.739  18.902  24.651                          
HETATM    3  O   HOH A   1       8.666  18.832  24.286                          
HETATM    4  H   HOH A   2      38.440  20.929  14.513                          
HETATM    5  H   HOH A   2      39.987  21.222  14.946                          
HETATM    6  O   HOH A   2      39.331  20.512  14.694                          
HETATM    7  H   HOH A   3       3.756  39.733  36.425                          
HETATM    8  H   HOH A   3       5.149  39.108  37.002                          
HETATM    9  O   HOH A   3       4.744  39.672  36.284                          
HETATM   10  H   HOH A   4      36.428  26.732  19.466                          
HETATM   11  H   HOH A   4      36.144  28.169  20.189                          
HETATM   12  O   HOH A   4      36.799  27.643  19.648                          
HETATM   13  H   HOH A   5      25.380  10.824  25.072                          
HETATM   14  H   HOH A   5      24.509  11.242  26.389                          
HETATM   15  O   HOH A   5      24.596  11.352  25.399                          
HETATM   16  H   HOH A   6      22.963  27.548   3.198                          
HETATM   17  H   HOH A   6      21.510  28.033   3.764                          
HETATM   18  O   HOH A   6      22.367  28.337   3.349                          
HETATM   19  H   HOH A   7       5.703   4.916   6.848                          
HETATM   20  H   HOH A   7       6.380   3.446   7.074                          
HETATM   21  O   HOH A   7       6.564   4.424   6.983                          
HETATM   22  H   HOH A   8      22.545  21.992  36.433                          
HETATM   23  H   HOH A   8      21.587  22.436  37.678                          
HETATM   24  O   HOH A   8      22.287  22.747  37.036                          
HETATM   25  H   HOH A   9      25.853  36.397  30.817                          
HETATM   26  H   HOH A   9      26.030  37.979  30.455                          
HETATM   27  O   HOH A   9      26.405  37.216  30.979                          
HETATM   28  H   HOH A  10      29.624  32.655  32.811                          
HETATM   29  H   HOH A  10      29.363  31.221  32.074                          
HETATM   30  O   HOH A  10      29.962  32.019  32.116                          
HETATM   31  H   HOH A  11      22.570   6.775   9.646                          
HETATM   32  H   HOH A  11      24.062   6.675  10.304                          
HETATM   33  O   HOH A  11      23.272   7.271  10.158                          
HETATM   34  H   HOH A  12       1.908   0.785   8.972                          
HETATM   35  H   HOH A  12       1.194   1.700   7.823                          
HETATM   36  O   HOH A  12       1.072   1.271   8.717                          
HETATM   37  H   HOH A  13      25.533  20.545  24.058                          
HETATM   38  H   HOH A  13      24.666  19.262  24.578                          
HETATM   39  O   HOH A  13      25.461  19.548  24.043                          
HETATM   40  H   HOH A  14       2.975  24.413  16.764                          
HETATM   41  H   HOH A  14       1.842  23.518  17.526                          
HETATM   42  O   HOH A  14       2.706  23.486  17.025                          
HETATM   43  H   HOH A  15       8.204  13.660  15.248                          
HETATM   44  H   HOH A  15       8.924  12.494  14.360                          
HETATM   45  O   HOH A  15       8.998  13.055  15.184                          
HETATM   46  H   HOH A  16       5.023  33.627   9.840                          
HETATM   47  H   HOH A  16       4.272  32.436  10.666                          
HETATM   48  O   HOH A  16       4.983  33.136  10.711                          
HETATM   49  H   HOH A  17      37.934  32.056  24.627                          
HETATM   50  H   HOH A  17      36.413  32.638  24.518                          
HETATM   51  O   HOH A  17      37.375  32.831  24.331                          
HETATM   52  H   HOH A  18      20.733   3.775  27.494                          
HETATM   53  H   HOH A  18      20.147   5.243  27.905                          
HETATM   54  O   HOH A  18      20.976   4.691  27.816                          
HETATM   55  H   HOH A  19      32.722  36.128  16.018                          
HETATM   56  H   HOH A  19      31.659  35.372  15.036                          
HETATM   57  O   HOH A  19      31.755  36.030  15.782                          
HETATM   58  H   HOH A  20       7.199   3.298  26.446                          
HETATM   59  H   HOH A  20       6.318   3.915  27.675                          
HETATM   60  O   HOH A  20       6.964   3.199  27.413                          
HETATM   61  H   HOH A  21      32.534   6.760  19.195                          
HETATM   62  H   HOH A  21      31.107   7.452  18.804                          
HETATM   63  O   HOH A  21      31.570   6.586  18.994                          
HETATM   64  H   HOH A  22       8.806  20.117  29.150                          
HETATM   65  H   HOH A  22       7.408  20.932  29.367                          
HETATM   66  O   HOH A  22       8.394  21.025  29.238                          
HETATM   67  H   HOH A  23      30.800  10.075  22.032                          
HETATM   68  H   HOH A  23      31.929   9.050  21.449                          
HETATM   69  O   HOH A  23      30.959   9.159  21.663                          
HETATM   70  H   HOH A  24       6.004  36.438   6.326                          
HETATM   71  H   HOH A  24       6.903  35.819   7.541                          
HETATM   72  O   HOH A  24       6.560  36.662   7.127                          
HETATM   73  H   HOH A  25      18.514   7.667  22.303                          
HETATM   74  H   HOH A  25      17.611   9.023  22.186                          
HETATM   75  O   HOH A  25      17.596   8.025  22.130                          
HETATM   76  H   HOH A  26      36.136  37.724  23.390                          
HETATM   77  H   HOH A  26      36.229  38.275  21.855                          
HETATM   78  O   HOH A  26      35.850  37.563  22.445                          
HETATM   79  H   HOH A  27      24.654  27.734  33.930                          
HETATM   80  H   HOH A  27      23.689  28.894  33.307                          
HETATM   81  O   HOH A  27      24.560  28.715  33.763                          
HETATM   82  H   HOH A  28      15.046   2.165  16.891                          
HETATM   83  H   HOH A  28      14.140   1.505  18.078                          
HETATM   84  O   HOH A  28      14.838   2.189  17.869                          
HETATM   85  H   HOH A  29      18.604  27.124   1.200                          
HETATM   86  H   HOH A  29      19.497  25.875   0.643                          
HETATM   87  O   HOH A  29      19.299  26.445   1.439                          
HETATM   88  H   HOH A  30      27.285  19.166  12.303                          
HETATM   89  H   HOH A  30      26.683  17.848  11.549                          
HETATM   90  O   HOH A  30      26.451  18.658  12.087                          
HETATM   91  H   HOH A  31      26.577  28.772   8.274                          
HETATM   92  H   HOH A  31      26.246  27.187   8.061                          
HETATM   93  O   HOH A  31      25.856  28.078   8.290                          
HETATM   94  H   HOH A  32      33.250  33.795  26.484                          
HETATM   95  H   HOH A  32      34.671  34.599  26.518                          
HETATM   96  O   HOH A  32      34.146  33.888  26.051                          
HETATM   97  H   HOH A  33       2.091  32.887  17.019                          
HETATM   98  H   HOH A  33       3.566  32.274  17.356                          
HETATM   99  O   HOH A  33       2.677  32.081  16.943                          
HETATM  100  H   HOH A  34       6.497  26.562  19.565                          
HETATM  101  H   HOH A  34       6.307  24.955  19.782                          
HETATM  102  O   HOH A  34       6.588  25.664  19.135                          
HETATM  103  H   HOH A  35       0.455  14.906  10.771                          
HETATM  104  H   HOH A  35       2.049  15.258  10.725                          
HETATM  105  O   HOH A  35       1.129  15.616  10.567                          
HETATM  106  H   HOH A  36       8.134  32.594  10.871                          
HETATM  107  H   HOH A  36       8.779  33.972  11.464                          
HETATM  108  O   HOH A  36       8.895  32.982  11.391                          
HETATM  109  H   HOH A  37       1.393   1.087  17.490                          
HETATM  110  H   HOH A  37       2.857   1.798  17.623                          
HETATM  111  O   HOH A  37       2.352   0.943  17.734                          
HETATM  112  H   HOH A  38      21.041   5.492  37.106                          
HETATM  113  H   HOH A  38      21.388   3.899  37.190                          
HETATM  114  O   HOH A  38      21.754   4.821  37.311                          
HETATM  115  H   HOH A  39      28.136  21.938  39.161                          
HETATM  116  H   HOH A  39      28.162  21.855  37.531                          
HETATM  117  O   HOH A  39      28.700  21.725  38.363                          
HETATM  118  H   HOH A  40      16.999  40.000   6.311                          
HETATM  119  H   HOH A  40      15.982  38.752   6.033                          
HETATM  120  O   HOH A  40      16.808  39.219   5.717                          
HETATM  121  H   HOH A  41      32.400  24.937  17.412                          
HETATM  122  H   HOH A  41      33.291  25.553  18.634                          
HETATM  123  O   HOH A  41      33.002  25.687  17.687                          
HETATM  124  H   HOH A  42      29.504  28.175   2.944                          
HETATM  125  H   HOH A  42      28.260  27.220   2.488                          
HETATM  126  O   HOH A  42      28.510  28.061   2.965                          
HETATM  127  H   HOH A  43      26.623  34.733  26.729                          
HETATM  128  H   HOH A  43      27.836  34.162  27.661                          
HETATM  129  O   HOH A  43      26.868  34.066  27.433                          
HETATM  130  H   HOH A  44      20.714  34.309   5.878                          
HETATM  131  H   HOH A  44      21.829  35.498   5.976                          
HETATM  132  O   HOH A  44      20.865  35.296   5.808                          
HETATM  133  H   HOH A  45       7.447  15.652  13.355                          
HETATM  134  H   HOH A  45       7.555  17.282  13.341                          
HETATM  135  O   HOH A  45       6.925  16.506  13.350                          
HETATM  136  H   HOH A  46      19.171  34.099  27.734                          
HETATM  137  H   HOH A  46      20.219  32.962  27.208                          
HETATM  138  O   HOH A  46      20.050  33.655  27.909                          
HETATM  139  H   HOH A  47      24.744  19.904  26.899                          
HETATM  140  H   HOH A  47      23.782  18.604  26.667                          
HETATM  141  O   HOH A  47      24.257  19.156  27.352                          
HETATM  142  H   HOH A  48      11.399   6.125  16.466                          
HETATM  143  H   HOH A  48      13.024   5.977  16.400                          
HETATM  144  O   HOH A  48      12.164   5.482  16.518                          
HETATM  145  H   HOH A  49      18.699  23.090  22.352                          
HETATM  146  H   HOH A  49      20.234  23.635  22.236                          
HETATM  147  O   HOH A  49      19.484  23.197  21.741                          
HETATM  148  H   HOH A  50      10.433  27.054  24.812                          
HETATM  149  H   HOH A  50      11.257  25.740  25.322                          
HETATM  150  O   HOH A  50      11.340  26.690  25.024                          
HETATM  151  H   HOH A  51      22.719  21.805  20.005                          
HETATM  152  H   HOH A  51      23.638  20.463  20.150                          
HETATM  153  O   HOH A  51      22.705  20.819  20.175                          
HETATM  154  H   HOH A  52      38.818  32.401   7.033                          
HETATM  155  H   HOH A  52      37.896  31.139   6.561                          
HETATM  156  O   HOH A  52      38.742  31.404   7.024                          
HETATM  157  H   HOH A  53       6.118  32.275  31.657                          
HETATM  158  H   HOH A  53       4.876  32.811  30.742                          
HETATM  159  O   HOH A  53       5.185  32.634  31.676                          
HETATM  160  H   HOH A  54      30.401  20.896   1.856                          
HETATM  161  H   HOH A  54      31.268  19.519   1.716                          
HETATM  162  O   HOH A  54      30.376  19.942   1.557                          
HETATM  163  H   HOH A  55       6.677   9.215  27.497                          
HETATM  164  H   HOH A  55       5.578   8.008  27.440                          
HETATM  165  O   HOH A  55       5.726   8.966  27.683                          
HETATM  166  H   HOH A  56      15.016  11.279  15.403                          
HETATM  167  H   HOH A  56      13.384  11.208  15.398                          
HETATM  168  O   HOH A  56      14.175  11.820  15.401                          
HETATM  169  H   HOH A  57      16.179   8.982   6.276                          
HETATM  170  H   HOH A  57      17.469   9.663   7.010                          
HETATM  171  O   HOH A  57      16.601   9.189   7.158                          
HETATM  172  H   HOH A  58       5.867   1.526  26.341                          
HETATM  173  H   HOH A  58       6.578   0.240  25.628                          
HETATM  174  O   HOH A  58       6.725   1.165  25.976                          
HETATM  175  H   HOH A  59      12.416  27.046  22.755                          
HETATM  176  H   HOH A  59      13.579  27.583  23.769                          
HETATM  177  O   HOH A  59      13.400  27.183  22.870                          
HETATM  178  H   HOH A  60      15.378   7.306  23.929                          
HETATM  179  H   HOH A  60      15.446   8.687  23.061                          
HETATM  180  O   HOH A  60      14.859   7.929  23.344                          
HETATM  181  H   HOH A  61      18.178  33.487  20.975                          
HETATM  182  H   HOH A  61      19.782  33.325  20.714                          
HETATM  183  O   HOH A  61      18.872  33.147  20.340                          
HETATM  184  H   HOH A  62       3.822  29.985  30.575                          
HETATM  185  H   HOH A  62       5.030  28.887  30.628                          
HETATM  186  O   HOH A  62       4.040  29.009  30.564                          
HETATM  187  H   HOH A  63      18.230  22.656  19.898                          
HETATM  188  H   HOH A  63      18.939  23.521  18.708                          
HETATM  189  O   HOH A  63      18.474  23.576  19.591                          
HETATM  190  H   HOH A  64      32.165  28.476  12.508                          
HETATM  191  H   HOH A  64      31.516  26.997  12.752                          
HETATM  192  O   HOH A  64      31.315  27.971  12.661                          
HETATM  193  H   HOH A  65      13.800  24.899  37.016                          
HETATM  194  H   HOH A  65      13.654  25.592  38.487                          
HETATM  195  O   HOH A  65      13.799  24.731  38.002                          
HETATM  196  H   HOH A  66      33.602  37.581   0.272                          
HETATM  197  H   HOH A  66      34.884  37.623   1.282                          
HETATM  198  O   HOH A  66      33.954  37.279   1.158                          
HETATM  199  H   HOH A  67      35.545  21.312  39.239                          
HETATM  200  H   HOH A  67      35.380  22.936  39.297                          
HETATM  201  O   HOH A  67      34.889  22.068  39.235                          
HETATM  202  H   HOH A  68       1.241  10.944   3.591                          
HETATM  203  H   HOH A  68       0.634  10.051   2.366                          
HETATM  204  O   HOH A  68       1.144  10.878   2.598                          
HETATM  205  H   HOH A  69       3.538  21.330   9.448                          
HETATM  206  H   HOH A  69       3.615  19.986  10.371                          
HETATM  207  O   HOH A  69       3.724  20.979  10.366                          
HETATM  208  H   HOH A  70      26.016  36.318   9.437                          
HETATM  209  H   HOH A  70      24.978  37.501   9.003                          
HETATM  210  O   HOH A  70      25.103  36.513   9.077                          
HETATM  211  H   HOH A  71      18.443  18.333  16.648                          
HETATM  212  H   HOH A  71      17.190  18.109  15.625                          
HETATM  213  O   HOH A  71      17.794  17.664  16.286                          
HETATM  214  H   HOH A  72      33.932  10.217  33.212                          
HETATM  215  H   HOH A  72      33.513  11.613  32.475                          
HETATM  216  O   HOH A  72      34.157  10.849  32.470                          
HETATM  217  H   HOH A  73      13.661  30.923  35.883                          
HETATM  218  H   HOH A  73      13.841  29.311  36.068                          
HETATM  219  O   HOH A  73      14.315  30.191  36.075                          
HETATM  220  H   HOH A  74      28.305  35.526  39.600                          
HETATM  221  H   HOH A  74      27.284  34.585  38.742                          
HETATM  222  O   HOH A  74      27.345  35.347  39.385                          
HETATM  223  H   HOH A  75       1.953  19.500  33.641                          
HETATM  224  H   HOH A  75       2.052  21.130  33.618                          
HETATM  225  O   HOH A  75       2.567  20.283  33.747                          
HETATM  226  H   HOH A  76      34.026   3.334  37.627                          
HETATM  227  H   HOH A  76      32.870   4.454  37.905                          
HETATM  228  O   HOH A  76      33.833   4.314  37.675                          
HETATM  229  H   HOH A  77      25.347  17.202  17.880                          
HETATM  230  H   HOH A  77      26.697  16.539  18.517                          
HETATM  231  O   HOH A  77      26.078  17.323  18.552                          
HETATM  232  H   HOH A  78       7.169  19.499   0.560                          
HETATM  233  H   HOH A  78       8.038  20.881   0.596                          
HETATM  234  O   HOH A  78       7.147  20.483   0.379                          
HETATM  235  H   HOH A  79      15.480  32.956  26.442                          
HETATM  236  H   HOH A  79      16.570  33.758  27.357                          
HETATM  237  O   HOH A  79      16.139  33.708  26.456                          
HETATM  238  H   HOH A  80      15.287   5.452  25.868                          
HETATM  239  H   HOH A  80      15.147   6.684  26.930                          
HETATM  240  O   HOH A  80      14.743   5.825  26.619                          
HETATM  241  H   HOH A  81       8.528  10.512  12.563                          
HETATM  242  H   HOH A  81       7.910  12.018  12.433                          
HETATM  243  O   HOH A  81       7.692  11.043  12.422                          
HETATM  244  H   HOH A  82      22.601  16.692   6.424                          
HETATM  245  H   HOH A  82      23.006  18.263   6.241                          
HETATM  246  O   HOH A  82      22.456  17.514   5.873                          
HETATM  247  H   HOH A  83      28.848  14.366  20.694                          
HETATM  248  H   HOH A  83      28.671  12.747  20.816                          
HETATM  249  O   HOH A  83      28.186  13.617  20.732                          
HETATM  250  H   HOH A  84       4.145  20.838  13.646                          
HETATM  251  H   HOH A  84       3.174  21.209  14.905                          
HETATM  252  O   HOH A  84       3.301  21.302  13.918                          
HETATM  253  H   HOH A  85      36.314  14.381  30.404                          
HETATM  254  H   HOH A  85      37.185  14.841  31.707                          
HETATM  255  O   HOH A  85      37.063  14.128  31.017                          
HETATM  256  H   HOH A  86      21.365  14.264  11.548                          
HETATM  257  H   HOH A  86      22.773  14.009  10.762                          
HETATM  258  O   HOH A  86      22.132  14.706  11.082                          
HETATM  259  H   HOH A  87      34.896  11.110   8.540                          
HETATM  260  H   HOH A  87      36.056  11.074   9.689                          
HETATM  261  O   HOH A  87      35.880  11.172   8.710                          
HETATM  262  H   HOH A  88      11.617  31.553  14.100                          
HETATM  263  H   HOH A  88      10.061  31.062  14.041                          
HETATM  264  O   HOH A  88      10.890  31.079  14.598                          
HETATM  265  H   HOH A  89       9.644  23.483  39.343                          
HETATM  266  H   HOH A  89       8.318  24.428  39.220                          
HETATM  267  O   HOH A  89       9.108  24.063  38.729                          
HETATM  268  H   HOH A  90      31.221  14.405  25.689                          
HETATM  269  H   HOH A  90      29.903  13.620  25.129                          
HETATM  270  O   HOH A  90      30.233  14.290  25.793                          
HETATM  271  H   HOH A  91       0.698  39.943  24.679                          
HETATM  272  H   HOH A  91       0.098  38.450  24.401                          
HETATM  273  O   HOH A  91       0.927  38.973  24.595                          
HETATM  274  H   HOH A  92      13.710   2.270  37.555                          
HETATM  275  H   HOH A  92      14.712   1.320  38.428                          
HETATM  276  O   HOH A  92      14.530   2.256  38.128                          
HETATM  277  H   HOH A  93      30.810  22.813  33.200                          
HETATM  278  H   HOH A  93      30.849  21.181  33.212                          
HETATM  279  O   HOH A  93      30.253  21.983  33.223                          
HETATM  280  H   HOH A  94      13.006  18.513   1.360                          
HETATM  281  H   HOH A  94      12.193  17.841   2.607                          
HETATM  282  O   HOH A  94      12.105  18.232   1.691                          
HETATM  283  H   HOH A  95      34.249   6.193  20.751                          
HETATM  284  H   HOH A  95      34.196   7.803  21.017                          
HETATM  285  O   HOH A  95      33.803   6.921  21.273                          
HETATM  286  H   HOH A  96      39.513  38.648   1.366                          
HETATM  287  H   HOH A  96      39.946  37.719   2.638                          
HETATM  288  O   HOH A  96      39.313  37.807   1.870                          
HETATM  289  H   HOH A  97      39.580  22.335  30.984                          
HETATM  290  H   HOH A  97      38.435  21.174  30.899                          
HETATM  291  O   HOH A  97      39.351  21.440  30.601                          
HETATM  292  H   HOH A  98      15.157  27.942   5.491                          
HETATM  293  H   HOH A  98      14.011  26.781   5.409                          
HETATM  294  O   HOH A  98      14.176  27.767   5.400                          
HETATM  295  H   HOH A  99      12.832  12.991  17.051                          
HETATM  296  H   HOH A  99      13.338  13.396  18.550                          
HETATM  297  O   HOH A  99      12.771  12.763  18.023                          
HETATM  298  H   HOH A 100      12.618  22.846  20.145                          
HETATM  299  H   HOH A 100      12.208  21.772  21.305                          
HETATM  300  O   HOH A 100      12.469  22.720  21.126                          
END