view test-data/str.gro @ 7:ccfbd956a2d3 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdfileconverter commit 6ad78fe2018af0202f86c56b83dbbab9f9ee1e51"
author chemteam
date Thu, 11 Mar 2021 19:57:47 +0000
parents acce5039ece7
children
line wrap: on
line source

VILLIN
  731
   42LEU      N    1  -0.740   0.981   0.791
   42LEU     CA    2  -0.643   0.930   0.699
   42LEU      C    3  -0.500   0.953   0.746
   42LEU      O    4  -0.481   1.044   0.827
   42LEU     CB    5  -0.659   1.007   0.564
   42LEU     CG    6  -0.788   0.986   0.487
   42LEU    CD1    7  -0.795   1.079   0.365
   42LEU    CD2    8  -0.797   0.842   0.442
   42LEU     H1    9  -0.822   0.966   0.760
   42LEU     H2   10  -0.727   1.069   0.802
   42LEU     H3   11  -0.730   0.940   0.870
   42LEU     HA   12  -0.658   0.834   0.685
   42LEU    HB2   13  -0.650   1.101   0.582
   42LEU    HB3   14  -0.586   0.981   0.506
   42LEU     HG   15  -0.864   1.006   0.546
   42LEU   HD11   16  -0.790   1.170   0.394
   42LEU   HD12   17  -0.878   1.065   0.319
   42LEU   HD13   18  -0.722   1.060   0.306
   42LEU   HD21   19  -0.879   0.828   0.394
   42LEU   HD22   20  -0.795   0.784   0.519
   42LEU   HD23   21  -0.723   0.822   0.385
   43SER      N   22  -0.403   0.881   0.699
   43SER     CA   23  -0.263   0.912   0.722
   43SER      C   24  -0.233   1.045   0.654
   43SER      O   25  -0.305   1.093   0.565
   43SER     CB   26  -0.173   0.802   0.664
   43SER     OG   27  -0.181   0.807   0.525
   43SER      H   28  -0.423   0.812   0.652
   43SER     HA   29  -0.247   0.920   0.818
   43SER    HB2   30  -0.081   0.816   0.693
   43SER    HB3   31  -0.202   0.715   0.696
   43SER     HG   32  -0.133   0.749   0.493
   44ASP      N   33  -0.121   1.103   0.695
   44ASP     CA   34  -0.081   1.231   0.640
   44ASP      C   35  -0.048   1.212   0.492
   44ASP      O   36  -0.073   1.299   0.410
   44ASP     CB   37   0.029   1.300   0.719
   44ASP     CG   38  -0.016   1.358   0.853
   44ASP    OD1   39  -0.138   1.354   0.874
   44ASP    OD2   40   0.074   1.401   0.928
   44ASP      H   41  -0.072   1.064   0.754
   44ASP     HA   42  -0.160   1.290   0.644
   44ASP    HB2   43   0.100   1.236   0.736
   44ASP    HB3   44   0.066   1.372   0.665
   45GLU      N   45   0.010   1.094   0.461
   45GLU     CA   46   0.038   1.065   0.322
   45GLU      C   47  -0.089   1.054   0.238
   45GLU      O   48  -0.097   1.106   0.126
   45GLU     CB   49   0.125   0.938   0.310
   45GLU     CB   50   0.118   0.932   0.316
   45GLU     CG   51   0.273   0.969   0.327
   45GLU     CG   52   0.248   0.934   0.389
   45GLU     CD   53   0.328   1.060   0.220
   45GLU     CD   54   0.260   0.919   0.537
   45GLU    OE1   55   0.336   1.020   0.101
   45GLU    OE1   56   0.381   0.911   0.577
   45GLU    OE2   57   0.367   1.175   0.251
   45GLU    OE2   58   0.163   0.915   0.615
   45GLU      H   59   0.030   1.038   0.522
   45GLU     HA   60   0.090   1.140   0.286
   45GLU    HB2   61   0.098   0.874   0.377
   45GLU    HB2   62   0.063   0.861   0.354
   45GLU    HB3   63   0.111   0.897   0.223
   45GLU    HB3   64   0.134   0.909   0.223
   45GLU    HG2   65   0.287   1.010   0.414
   45GLU    HG2   66   0.302   0.863   0.349
   45GLU    HG3   67   0.323   0.886   0.326
   45GLU    HG3   68   0.291   1.018   0.366
   46ASP      N   69  -0.190   0.980   0.287
   46ASP     CA   70  -0.314   0.971   0.217
   46ASP      C   71  -0.381   1.107   0.204
   46ASP      O   72  -0.443   1.134   0.101
   46ASP     CB   73  -0.409   0.871   0.278
   46ASP     CG   74  -0.376   0.725   0.265
   46ASP    OD1   75  -0.276   0.696   0.195
   46ASP    OD2   76  -0.446   0.636   0.321
   46ASP      H   77  -0.180   0.938   0.362
   46ASP     HA   78  -0.294   0.940   0.126
   46ASP    HB2   79  -0.416   0.891   0.373
   46ASP    HB3   80  -0.497   0.885   0.240
   47PHE      N   81  -0.378   1.187   0.307
   47PHE     CA   82  -0.440   1.319   0.299
   47PHE      C   83  -0.382   1.400   0.186
   47PHE      O   84  -0.452   1.463   0.108
   47PHE     CB   85  -0.419   1.391   0.436
   47PHE     CG   86  -0.489   1.527   0.443
   47PHE    CD1   87  -0.438   1.638   0.384
   47PHE    CD2   88  -0.610   1.535   0.509
   47PHE    CE1   89  -0.501   1.758   0.386
   47PHE    CE2   90  -0.676   1.654   0.512
   47PHE     CZ   91  -0.624   1.765   0.450
   47PHE      H   92  -0.339   1.163   0.380
   47PHE     HA   93  -0.537   1.308   0.283
   47PHE    HB2   94  -0.453   1.334   0.506
   47PHE    HB3   95  -0.324   1.403   0.451
   47PHE    HD1   96  -0.356   1.631   0.342
   47PHE    HD2   97  -0.646   1.461   0.551
   47PHE    HE1   98  -0.463   1.833   0.345
   47PHE    HE2   99  -0.757   1.660   0.557
   47PHE     HZ  100  -0.672   1.845   0.450
   48LYS      N  101  -0.244   1.402   0.181
   48LYS     CA  102  -0.181   1.477   0.075
   48LYS      C  103  -0.219   1.423  -0.064
   48LYS      O  104  -0.234   1.501  -0.156
   48LYS     CB  105  -0.029   1.474   0.091
   48LYS     CG  106   0.050   1.549  -0.016
   48LYS     CD  107   0.200   1.546   0.001
   48LYS     CE  108   0.264   1.555  -0.137
   48LYS     NZ  109   0.412   1.543  -0.132
   48LYS      H  110  -0.197   1.360   0.239
   48LYS     HA  111  -0.211   1.570   0.082
   48LYS    HB2  112  -0.007   1.512   0.177
   48LYS    HB3  113  -0.000   1.382   0.091
   48LYS    HG2  114   0.029   1.510  -0.103
   48LYS    HG3  115   0.021   1.641  -0.018
   48LYS    HD2  116   0.229   1.621   0.056
   48LYS    HD3  117   0.227   1.464   0.045
   48LYS    HE2  118   0.229   1.484  -0.193
   48LYS    HE3  119   0.240   1.639  -0.178
   48LYS    HZ1  120   0.445   1.545  -0.215
   48LYS    HZ2  121   0.435   1.467  -0.093
   48LYS    HZ3  122   0.446   1.612  -0.086
   49ALA      N  123  -0.230   1.293  -0.078
   49ALA     CA  124  -0.271   1.234  -0.205
   49ALA      C  125  -0.412   1.279  -0.242
   49ALA      O  126  -0.440   1.317  -0.357
   49ALA     CB  127  -0.264   1.083  -0.197
   49ALA      H  128  -0.213   1.242  -0.012
   49ALA     HA  129  -0.209   1.265  -0.275
   49ALA    HB1  130  -0.175   1.056  -0.174
   49ALA    HB2  131  -0.289   1.046  -0.281
   49ALA    HB3  132  -0.325   1.052  -0.129
   50VAL      N  133  -0.504   1.270  -0.146
   50VAL     CA  134  -0.646   1.303  -0.175
   50VAL      C  135  -0.665   1.452  -0.204
   50VAL      O  136  -0.731   1.491  -0.303
   50VAL     CB  137  -0.737   1.256  -0.062
   50VAL    CG1  138  -0.879   1.309  -0.080
   50VAL    CG2  139  -0.741   1.101  -0.055
   50VAL      H  140  -0.481   1.245  -0.066
   50VAL     HA  141  -0.672   1.254  -0.256
   50VAL     HB  142  -0.702   1.289   0.023
   50VAL   HG11  143  -0.934   1.279  -0.007
   50VAL   HG12  144  -0.915   1.278  -0.163
   50VAL   HG13  145  -0.877   1.405  -0.080
   50VAL   HG21  146  -0.651   1.068  -0.044
   50VAL   HG22  147  -0.778   1.066  -0.137
   50VAL   HG23  148  -0.795   1.074   0.019
   51PHE      N  149  -0.605   1.538  -0.122
   51PHE     CA  150  -0.635   1.681  -0.132
   51PHE      C  151  -0.528   1.763  -0.205
   51PHE      O  152  -0.552   1.883  -0.226
   51PHE     CB  153  -0.654   1.740   0.014
   51PHE     CG  154  -0.780   1.678   0.076
   51PHE    CD1  155  -0.903   1.718   0.030
   51PHE    CD2  156  -0.775   1.583   0.174
   51PHE    CE1  157  -1.020   1.664   0.079
   51PHE    CE2  158  -0.892   1.525   0.228
   51PHE     CZ  159  -1.015   1.567   0.181
   51PHE      H  160  -0.549   1.510  -0.064
   51PHE     HA  161  -0.719   1.691  -0.180
   51PHE    HB2  162  -0.576   1.719   0.068
   51PHE    HB3  163  -0.663   1.836   0.009
   51PHE    HD1  164  -0.908   1.784  -0.036
   51PHE    HD2  165  -0.693   1.556   0.207
   51PHE    HE1  166  -1.102   1.692   0.045
   51PHE    HE2  167  -0.886   1.459   0.293
   51PHE     HZ  168  -1.094   1.533   0.216
   52GLY      N  169  -0.416   1.702  -0.240
   52GLY     CA  170  -0.315   1.773  -0.316
   52GLY      C  171  -0.234   1.875  -0.244
   52GLY      O  172  -0.171   1.962  -0.307
   52GLY      H  173  -0.403   1.620  -0.218
   52GLY    HA2  174  -0.255   1.708  -0.354
   52GLY    HA3  175  -0.359   1.818  -0.390
   53MET      N  176  -0.232   1.867  -0.110
   53MET     CA  177  -0.154   1.956  -0.026
   53MET      C  178  -0.148   1.893   0.112
   53MET      O  179  -0.228   1.801   0.141
   53MET     CB  180  -0.211   2.097  -0.023
   53MET     CG  181  -0.342   2.107   0.054
   53MET     SD  182  -0.417   2.271   0.046
   53MET     CE  183  -0.481   2.271  -0.119
   53MET      H  184  -0.280   1.806  -0.072
   53MET     HA  185  -0.063   1.960  -0.062
   53MET    HB2  186  -0.146   2.157   0.017
   53MET    HB3  187  -0.226   2.127  -0.114
   53MET    HG2  188  -0.404   2.042   0.018
   53MET    HG3  189  -0.325   2.084   0.147
   53MET    HE1  190  -0.524   2.354  -0.137
   53MET    HE2  191  -0.544   2.199  -0.129
   53MET    HE3  192  -0.409   2.258  -0.181
   54THR      N  193  -0.058   1.940   0.195
   54THR     CA  194  -0.052   1.889   0.330
   54THR      C  195  -0.171   1.935   0.417
   54THR      O  196  -0.238   2.035   0.386
   54THR     CB  197   0.079   1.927   0.401
   54THR    OG1  198   0.081   2.071   0.404
   54THR    CG2  199   0.207   1.880   0.329
   54THR      H  200  -0.004   2.001   0.169
   54THR     HA  201  -0.055   1.791   0.325
   54THR     HB  202   0.079   1.893   0.492
   54THR    HG1  203   0.149   2.096   0.442
   54THR   HG21  204   0.284   1.907   0.379
   54THR   HG22  205   0.210   1.919   0.241
   54THR   HG23  206   0.205   1.784   0.321
   55ARG      N  207  -0.189   1.868   0.528
   55ARG     CA  208  -0.284   1.916   0.629
   55ARG      C  209  -0.256   2.059   0.673
   55ARG      O  210  -0.349   2.136   0.690
   55ARG     CB  211  -0.278   1.831   0.753
   55ARG     CG  212  -0.322   1.690   0.741
   55ARG     CD  213  -0.340   1.638   0.887
   55ARG     NE  214  -0.361   1.495   0.860
   55ARG     CZ  215  -0.484   1.447   0.847
   55ARG    NH1  216  -0.593   1.522   0.861
   55ARG    NH2  217  -0.493   1.319   0.819
   55ARG      H  218  -0.146   1.796   0.541
   55ARG     HA  219  -0.374   1.911   0.592
   55ARG    HB2  220  -0.187   1.831   0.786
   55ARG    HB3  221  -0.333   1.873   0.822
   55ARG    HG2  222  -0.406   1.684   0.693
   55ARG    HG3  223  -0.255   1.637   0.695
   55ARG    HD2  224  -0.261   1.653   0.941
   55ARG    HD3  225  -0.418   1.678   0.930
   55ARG     HE  226  -0.293   1.443   0.852
   55ARG   HH11  227  -0.671   1.488   0.851
   55ARG   HH12  228  -0.586   1.606   0.879
   55ARG   HH21  229  -0.570   1.282   0.809
   55ARG   HH22  230  -0.421   1.272   0.811
   56SER      N  231  -0.128   2.089   0.692
   56SER     CA  232  -0.095   2.223   0.734
   56SER      C  233  -0.142   2.325   0.631
   56SER      O  234  -0.189   2.432   0.667
   56SER     CB  235   0.057   2.231   0.753
   56SER     CB  236   0.056   2.237   0.758
   56SER     OG  237   0.081   2.360   0.805
   56SER     OG  238   0.133   2.244   0.640
   56SER      H  239  -0.067   2.030   0.680
   56SER     HA  240  -0.139   2.241   0.820
   56SER    HB2  241   0.088   2.163   0.815
   56SER    HB2  242   0.072   2.317   0.811
   56SER    HB3  243   0.103   2.219   0.669
   56SER    HB3  244   0.086   2.161   0.810
   56SER     HG  245   0.057   2.416   0.750
   56SER     HG  246   0.121   2.177   0.596
   57ALA      N  247  -0.118   2.297   0.503
   57ALA     CA  248  -0.161   2.389   0.399
   57ALA      C  249  -0.310   2.406   0.398
   57ALA      O  250  -0.367   2.516   0.385
   57ALA     CB  251  -0.108   2.334   0.265
   57ALA      H  252  -0.078   2.224   0.482
   57ALA     HA  253  -0.119   2.476   0.415
   57ALA    HB1  254  -0.013   2.324   0.269
   57ALA    HB2  255  -0.131   2.394   0.194
   57ALA    HB3  256  -0.148   2.248   0.248
   58PHE      N  257  -0.378   2.289   0.403
   58PHE     CA  258  -0.525   2.289   0.395
   58PHE      C  259  -0.589   2.370   0.506
   58PHE      O  260  -0.692   2.436   0.488
   58PHE     CB  261  -0.567   2.141   0.394
   58PHE     CG  262  -0.711   2.110   0.361
   58PHE    CD1  263  -0.811   2.097   0.454
   58PHE    CD2  264  -0.746   2.091   0.229
   58PHE    CE1  265  -0.938   2.058   0.419
   58PHE    CE2  266  -0.870   2.054   0.188
   58PHE     CZ  267  -0.968   2.038   0.286
   58PHE      H  268  -0.335   2.215   0.411
   58PHE     HA  269  -0.551   2.329   0.309
   58PHE    HB2  270  -0.510   2.094   0.330
   58PHE    HB3  271  -0.548   2.104   0.482
   58PHE    HD1  272  -0.792   2.114   0.544
   58PHE    HD2  273  -0.681   2.103   0.164
   58PHE    HE1  274  -1.003   2.046   0.484
   58PHE    HE2  275  -0.889   2.039   0.098
   58PHE     HZ  276  -1.054   2.014   0.262
   59ALA      N  277  -0.524   2.366   0.624
   59ALA     CA  278  -0.574   2.433   0.739
   59ALA      C  279  -0.572   2.586   0.725
   59ALA      O  280  -0.636   2.658   0.803
   59ALA     CB  281  -0.497   2.387   0.863
   59ALA      H  282  -0.451   2.321   0.630
   59ALA     HA  283  -0.668   2.406   0.751
   59ALA    HB1  284  -0.501   2.291   0.869
   59ALA    HB2  285  -0.537   2.426   0.942
   59ALA    HB3  286  -0.406   2.416   0.856
   60ASN      N  287  -0.499   2.638   0.626
   60ASN     CA  288  -0.499   2.781   0.596
   60ASN      C  289  -0.616   2.826   0.507
   60ASN      O  290  -0.637   2.947   0.496
   60ASN     CB  291  -0.367   2.824   0.530
   60ASN     CG  292  -0.245   2.817   0.621
   60ASN    OD1  293  -0.259   2.808   0.743
   60ASN    ND2  294  -0.123   2.831   0.567
   60ASN      H  295  -0.450   2.585   0.578
   60ASN     HA  296  -0.507   2.828   0.681
   60ASN    HB2  297  -0.350   2.768   0.453
   60ASN    HB3  298  -0.376   2.915   0.499
   60ASN   HD21  299  -0.054   2.833   0.618
   60ASN   HD22  300  -0.114   2.838   0.482
   61LEU      N  301  -0.689   2.734   0.449
   61LEU     CA  302  -0.801   2.771   0.366
   61LEU      C  303  -0.916   2.816   0.453
   61LEU      O  304  -0.926   2.780   0.572
   61LEU     CB  305  -0.841   2.653   0.278
   61LEU     CG  306  -0.736   2.599   0.185
   61LEU    CD1  307  -0.785   2.472   0.120
   61LEU    CD2  308  -0.700   2.701   0.079
   61LEU      H  309  -0.670   2.651   0.461
   61LEU     HA  310  -0.774   2.845   0.309
   61LEU    HB2  311  -0.870   2.581   0.336
   61LEU    HB3  312  -0.918   2.680   0.225
   61LEU     HG  313  -0.655   2.578   0.237
   61LEU   HD11  314  -0.718   2.438   0.061
   61LEU   HD12  315  -0.865   2.490   0.071
   61LEU   HD13  316  -0.804   2.407   0.188
   61LEU   HD21  317  -0.632   2.664   0.021
   61LEU   HD22  318  -0.666   2.780   0.121
   61LEU   HD23  319  -0.778   2.722   0.027
   62PRO      N  320  -1.012   2.892   0.399
   62PRO     CA  321  -1.134   2.928   0.478
   62PRO      C  322  -1.200   2.805   0.533
   62PRO      O  323  -1.201   2.697   0.469
   62PRO     CB  324  -1.223   3.000   0.375
   62PRO     CG  325  -1.127   3.054   0.273
   62PRO     CD  326  -1.018   2.949   0.263
   62PRO     HA  327  -1.110   2.990   0.550
   62PRO    HB2  328  -1.286   2.938   0.334
   62PRO    HB3  329  -1.273   3.072   0.417
   62PRO    HG2  330  -1.171   3.067   0.187
   62PRO    HG3  331  -1.090   3.139   0.302
   62PRO    HD2  332  -1.041   2.882   0.198
   62PRO    HD3  333  -0.933   2.989   0.238
   63LEU      N  334  -1.259   2.816   0.649
   63LEU     CA  335  -1.321   2.699   0.710
   63LEU      C  336  -1.430   2.640   0.623
   63LEU      O  337  -1.443   2.518   0.614
   63LEU     CB  338  -1.375   2.730   0.849
   63LEU     CG  339  -1.272   2.785   0.947
   63LEU    CD1  340  -1.327   2.793   1.089
   63LEU    CD2  341  -1.143   2.703   0.948
   63LEU      H  342  -1.262   2.891   0.689
   63LEU     HA  343  -1.251   2.631   0.720
   63LEU    HB2  344  -1.447   2.794   0.841
   63LEU    HB3  345  -1.413   2.648   0.886
   63LEU     HG  346  -1.250   2.876   0.919
   63LEU   HD11  347  -1.260   2.828   1.148
   63LEU   HD12  348  -1.353   2.705   1.118
   63LEU   HD13  349  -1.404   2.850   1.090
   63LEU   HD21  350  -1.107   2.699   0.859
   63LEU   HD22  351  -1.161   2.615   0.980
   63LEU   HD23  352  -1.079   2.746   1.006
   64TRP      N  353  -1.514   2.721   0.563
   64TRP     CA  354  -1.621   2.669   0.479
   64TRP      C  355  -1.563   2.594   0.361
   64TRP      O  356  -1.622   2.498   0.310
   64TRP     CB  357  -1.720   2.774   0.430
   64TRP     CB  358  -1.707   2.788   0.430
   64TRP     CG  359  -1.650   2.872   0.343
   64TRP     CG  360  -1.803   2.819   0.543
   64TRP    CD1  361  -1.596   2.993   0.377
   64TRP    CD1  362  -1.780   2.905   0.646
   64TRP    CD2  363  -1.626   2.855   0.203
   64TRP    CD2  364  -1.933   2.764   0.565
   64TRP    NE1  365  -1.539   3.057   0.272
   64TRP    NE1  366  -1.887   2.908   0.730
   64TRP    CE2  367  -1.557   2.971   0.162
   64TRP    CE2  368  -1.983   2.822   0.682
   64TRP    CE3  369  -1.658   2.752   0.113
   64TRP    CE3  370  -2.011   2.672   0.495
   64TRP    CZ2  371  -1.518   2.985   0.027
   64TRP    CZ2  372  -2.109   2.790   0.732
   64TRP    CZ3  373  -1.618   2.768  -0.019
   64TRP    CZ3  374  -2.136   2.639   0.544
   64TRP    CH2  375  -1.549   2.884  -0.059
   64TRP    CH2  376  -2.184   2.698   0.661
   64TRP      H  377  -1.506   2.806   0.574
   64TRP     HA  378  -1.671   2.604   0.533
   64TRP    HB2  379  -1.791   2.731   0.380
   64TRP    HB2  380  -1.651   2.865   0.411
   64TRP    HB3  381  -1.760   2.820   0.506
   64TRP    HB3  382  -1.755   2.764   0.350
   64TRP    HD1  383  -1.599   3.028   0.463
   64TRP    HD1  384  -1.703   2.955   0.657
   64TRP    HE1  385  -1.501   3.134   0.273
   64TRP    HE1  386  -1.894   2.956   0.801
   64TRP    HE3  387  -1.701   2.681   0.134
   64TRP    HE3  388  -1.979   2.632   0.417
   64TRP    HZ2  389  -1.470   3.069   0.005
   64TRP    HZ2  390  -2.138   2.831   0.811
   64TRP    HZ3  391  -1.632   2.715  -0.089
   64TRP    HZ3  392  -2.192   2.580   0.504
   64TRP    HH2  393  -1.519   2.907  -0.149
   64TRP    HH2  394  -2.267   2.680   0.698
   65LYS      N  395  -1.449   2.639   0.313
   65LYS     CA  396  -1.384   2.575   0.197
   65LYS      C  397  -1.324   2.441   0.234
   65LYS      O  398  -1.332   2.345   0.160
   65LYS     CB  399  -1.280   2.665   0.135
   65LYS     CG  400  -1.232   2.614   0.001
   65LYS     CD  401  -1.181   2.721  -0.090
   65LYS     CE  402  -1.176   2.674  -0.234
   65LYS     NZ  403  -1.121   2.782  -0.317
   65LYS      H  404  -1.410   2.706   0.351
   65LYS     HA  405  -1.453   2.558   0.129
   65LYS    HB2  406  -1.318   2.754   0.123
   65LYS    HB3  407  -1.205   2.672   0.195
   65LYS    HG2  408  -1.161   2.549   0.016
   65LYS    HG3  409  -1.305   2.568  -0.043
   65LYS    HD2  410  -1.238   2.799  -0.083
   65LYS    HD3  411  -1.092   2.747  -0.062
   65LYS    HE2  412  -1.119   2.596  -0.241
   65LYS    HE3  413  -1.265   2.651  -0.265
   65LYS    HZ1  414  -1.118   2.756  -0.402
   65LYS    HZ2  415  -1.039   2.803  -0.290
   65LYS    HZ3  416  -1.174   2.854  -0.310
   66GLN      N  417  -1.262   2.434   0.354
   66GLN     CA  418  -1.215   2.304   0.403
   66GLN      C  419  -1.331   2.206   0.411
   66GLN      O  420  -1.319   2.091   0.367
   66GLN     CB  421  -1.154   2.319   0.540
   66GLN     CG  422  -1.027   2.404   0.545
   66GLN     CD  423  -0.972   2.414   0.684
   66GLN    OE1  424  -0.966   2.315   0.757
   66GLN    NE2  425  -0.928   2.534   0.722
   66GLN      H  426  -1.249   2.505   0.401
   66GLN     HA  427  -1.147   2.268   0.342
   66GLN    HB2  428  -1.220   2.359   0.599
   66GLN    HB3  429  -1.134   2.231   0.574
   66GLN    HG2  430  -0.960   2.364   0.487
   66GLN    HG3  431  -1.046   2.493   0.511
   66GLN   HE21  432  -0.893   2.545   0.800
   66GLN   HE22  433  -0.933   2.601   0.668
   67GLN      N  434  -1.445   2.250   0.464
   67GLN     CA  435  -1.562   2.164   0.473
   67GLN      C  436  -1.606   2.119   0.334
   67GLN      O  437  -1.633   2.002   0.310
   67GLN     CB  438  -1.677   2.229   0.551
   67GLN     CG  439  -1.796   2.137   0.564
   67GLN     CD  440  -1.919   2.200   0.629
   67GLN    OE1  441  -1.961   2.308   0.589
   67GLN    NE2  442  -1.974   2.134   0.729
   67GLN      H  443  -1.450   2.331   0.493
   67GLN     HA  444  -1.536   2.083   0.523
   67GLN    HB2  445  -1.645   2.253   0.640
   67GLN    HB3  446  -1.704   2.310   0.506
   67GLN    HG2  447  -1.821   2.106   0.475
   67GLN    HG3  448  -1.770   2.059   0.616
   67GLN   HE21  449  -2.043   2.166   0.769
   67GLN   HE22  450  -1.941   2.059   0.754
   68HIS      N  451  -1.617   2.213   0.242
   68HIS     CA  452  -1.658   2.183   0.105
   68HIS      C  453  -1.566   2.083   0.039
   68HIS      O  454  -1.611   1.987  -0.023
   68HIS     CB  455  -1.650   2.312   0.022
   68HIS     CB  456  -1.671   2.313   0.026
   68HIS     CG  457  -1.636   2.311  -0.127
   68HIS     CG  458  -1.749   2.269  -0.094
   68HIS    ND1  459  -1.536   2.347  -0.214
   68HIS    ND1  460  -1.709   2.301  -0.221
   68HIS    CD2  461  -1.732   2.263  -0.211
   68HIS    CD2  462  -1.857   2.192  -0.110
   68HIS    CE1  463  -1.566   2.329  -0.340
   68HIS    CE1  464  -1.796   2.249  -0.306
   68HIS    NE2  465  -1.688   2.278  -0.339
   68HIS    NE2  466  -1.891   2.180  -0.240
   68HIS      H  467  -1.600   2.295   0.263
   68HIS     HA  468  -1.749   2.149   0.105
   68HIS    HB2  469  -1.730   2.363   0.042
   68HIS    HB2  470  -1.719   2.381   0.077
   68HIS    HB3  471  -1.575   2.363   0.056
   68HIS    HB3  472  -1.584   2.348   0.001
   68HIS    HD1  473  -1.461   2.378  -0.188
   68HIS    HD1  474  -1.640   2.347  -0.243
   68HIS    HD2  475  -1.814   2.227  -0.185
   68HIS    HD2  476  -1.903   2.152  -0.040
   68HIS    HE1  477  -1.513   2.347  -0.415
   68HIS    HE1  478  -1.793   2.259  -0.398
   69LEU      N  479  -1.435   2.105   0.049
   69LEU     CA  480  -1.342   2.019  -0.021
   69LEU      C  481  -1.347   1.879   0.035
   69LEU      O  482  -1.336   1.780  -0.040
   69LEU     CB  483  -1.199   2.078  -0.017
   69LEU     CG  484  -1.177   2.208  -0.098
   69LEU    CD1  485  -1.042   2.271  -0.064
   69LEU    CD2  486  -1.192   2.188  -0.246
   69LEU      H  487  -1.406   2.171   0.097
   69LEU     HA  488  -1.370   2.015  -0.115
   69LEU    HB2  489  -1.176   2.096   0.075
   69LEU    HB3  490  -1.138   2.011  -0.050
   69LEU     HG  491  -1.246   2.272  -0.071
   69LEU   HD11  492  -1.035   2.282   0.032
   69LEU   HD12  493  -1.034   2.356  -0.106
   69LEU   HD13  494  -0.971   2.213  -0.094
   69LEU   HD21  495  -1.278   2.148  -0.264
   69LEU   HD22  496  -1.123   2.129  -0.277
   69LEU   HD23  497  -1.185   2.272  -0.291
   70LYS      N  498  -1.360   1.867   0.165
   70LYS     CA  499  -1.373   1.736   0.226
   70LYS      C  500  -1.503   1.666   0.183
   70LYS      O  501  -1.504   1.549   0.142
   70LYS     CB  502  -1.364   1.742   0.378
   70LYS     CG  503  -1.224   1.773   0.423
   70LYS     CD  504  -1.207   1.761   0.571
   70LYS     CE  505  -1.097   1.678   0.623
   70LYS     NZ  506  -1.079   1.721   0.764
   70LYS      H  507  -1.362   1.938   0.215
   70LYS     HA  508  -1.298   1.682   0.194
   70LYS    HB2  509  -1.424   1.810   0.411
   70LYS    HB3  510  -1.391   1.656   0.415
   70LYS    HG2  511  -1.162   1.712   0.379
   70LYS    HG3  512  -1.201   1.863   0.396
   70LYS    HD2  513  -1.197   1.850   0.606
   70LYS    HD3  514  -1.290   1.725   0.606
   70LYS    HE2  515  -1.120   1.584   0.618
   70LYS    HE3  516  -1.016   1.693   0.572
   70LYS    HZ1  517  -1.013   1.674   0.801
   70LYS    HZ2  518  -1.154   1.707   0.809
   70LYS    HZ3  519  -1.058   1.808   0.766
   71LYS      N  520  -1.615   1.737   0.187
   71LYS     CA  521  -1.742   1.676   0.147
   71LYS      C  522  -1.739   1.635  -0.001
   71LYS      O  523  -1.796   1.532  -0.036
   71LYS     CB  524  -1.858   1.769   0.183
   71LYS     CG  525  -1.875   1.772   0.338
   71LYS     CD  526  -1.996   1.842   0.393
   71LYS     CE  527  -2.027   1.823   0.541
   71LYS     NZ  528  -2.165   1.877   0.567
   71LYS      H  529  -1.613   1.819   0.214
   71LYS     HA  530  -1.753   1.594   0.199
   71LYS    HB2  531  -1.839   1.859   0.151
   71LYS    HB3  532  -1.939   1.738   0.141
   71LYS    HG2  533  -1.877   1.680   0.369
   71LYS    HG3  534  -1.796   1.814   0.376
   71LYS    HD2  535  -1.985   1.937   0.377
   71LYS    HD3  536  -2.073   1.812   0.343
   71LYS    HE2  537  -2.023   1.729   0.564
   71LYS    HE3  538  -1.962   1.870   0.595
   71LYS    HZ1  539  -2.185   1.867   0.653
   71LYS    HZ2  540  -2.224   1.833   0.517
   71LYS    HZ3  541  -2.167   1.964   0.545
   72GLU      N  542  -1.680   1.716  -0.086
   72GLU     CA  543  -1.670   1.681  -0.226
   72GLU      C  544  -1.596   1.549  -0.248
   72GLU      O  545  -1.624   1.482  -0.347
   72GLU     CB  546  -1.602   1.792  -0.306
   72GLU     CG  547  -1.687   1.914  -0.338
   72GLU     CD  548  -1.805   1.882  -0.426
   72GLU    OE1  549  -1.926   1.905  -0.389
   72GLU    OE2  550  -1.782   1.830  -0.539
   72GLU      H  551  -1.646   1.790  -0.058
   72GLU     HA  552  -1.761   1.670  -0.261
   72GLU    HB2  553  -1.524   1.821  -0.257
   72GLU    HB3  554  -1.572   1.754  -0.390
   72GLU    HG2  555  -1.719   1.953  -0.255
   72GLU    HG3  556  -1.632   1.981  -0.382
   73LYS      N  557  -1.504   1.514  -0.159
   73LYS     CA  558  -1.424   1.393  -0.167
   73LYS      C  559  -1.488   1.282  -0.081
   73LYS      O  560  -1.433   1.173  -0.064
   73LYS     CB  561  -1.279   1.419  -0.128
   73LYS     CG  562  -1.193   1.502  -0.221
   73LYS     CD  563  -1.155   1.431  -0.348
   73LYS     CE  564  -1.065   1.513  -0.441
   73LYS     NZ  565  -1.135   1.626  -0.501
   73LYS      H  566  -1.491   1.566  -0.092
   73LYS     HA  567  -1.425   1.362  -0.260
   73LYS    HB2  568  -1.279   1.463  -0.041
   73LYS    HB3  569  -1.236   1.333  -0.116
   73LYS    HG2  570  -1.241   1.583  -0.243
   73LYS    HG3  571  -1.112   1.527  -0.174
   73LYS    HD2  572  -1.110   1.349  -0.325
   73LYS    HD3  573  -1.237   1.408  -0.396
   73LYS    HE2  574  -0.989   1.545  -0.391
   73LYS    HE3  575  -1.032   1.455  -0.512
   73LYS    HZ1  576  -1.080   1.669  -0.555
   73LYS    HZ2  577  -1.163   1.681  -0.437
   73LYS    HZ3  578  -1.205   1.596  -0.548
   74GLY      N  579  -1.608   1.304  -0.028
   74GLY     CA  580  -1.675   1.206   0.053
   74GLY      C  581  -1.622   1.182   0.194
   74GLY      O  582  -1.658   1.075   0.249
   74GLY      H  583  -1.646   1.380  -0.042
   74GLY    HA2  584  -1.768   1.232   0.060
   74GLY    HA3  585  -1.673   1.121   0.005
   75LEU      N  586  -1.549   1.279   0.247
   75LEU     CA  587  -1.484   1.280   0.379
   75LEU      C  588  -1.543   1.387   0.470
   75LEU      O  589  -1.618   1.476   0.425
   75LEU     CB  590  -1.331   1.299   0.365
   75LEU     CG  591  -1.260   1.188   0.287
   75LEU    CD1  592  -1.130   1.223   0.217
   75LEU    CD2  593  -1.224   1.075   0.387
   75LEU      H  594  -1.540   1.350   0.199
   75LEU     HA  595  -1.500   1.193   0.421
   75LEU    HB2  596  -1.314   1.383   0.321
   75LEU    HB3  597  -1.292   1.304   0.454
   75LEU     HG  598  -1.323   1.152   0.221
   75LEU   HD11  599  -1.098   1.146   0.169
   75LEU   HD12  600  -1.065   1.250   0.282
   75LEU   HD13  601  -1.146   1.294   0.155
   75LEU   HD21  602  -1.302   1.049   0.436
   75LEU   HD22  603  -1.156   1.107   0.448
   75LEU   HD23  604  -1.189   1.000   0.338
   76PHE      N  605  -1.510   1.379   0.599
   76PHE     CA  606  -1.567   1.456   0.708
   76PHE      C  607  -1.460   1.545   0.769
   76PHE      O  608  -1.348   1.493   0.760
   76PHE     CB  609  -1.618   1.366   0.821
   76PHE     CB  610  -1.621   1.372   0.822
   76PHE     CG  611  -1.735   1.279   0.780
   76PHE     CG  612  -1.723   1.263   0.817
   76PHE    CD1  613  -1.739   1.145   0.814
   76PHE    CD1  614  -1.682   1.130   0.829
   76PHE    CD2  615  -1.838   1.336   0.707
   76PHE    CD2  616  -1.859   1.286   0.801
   76PHE    CE1  617  -1.847   1.068   0.777
   76PHE    CE1  618  -1.770   1.024   0.827
   76PHE    CE2  619  -1.946   1.258   0.667
   76PHE    CE2  620  -1.948   1.180   0.800
   76PHE     CZ  621  -1.948   1.125   0.702
   76PHE     CZ  622  -1.906   1.049   0.814
   76PHE    OXT  623  -1.490   1.649   0.830
   76PHE      H  624  -1.449   1.323   0.620
   76PHE     HA  625  -1.641   1.511   0.674
   76PHE    HB2  626  -1.545   1.309   0.851
   76PHE    HB2  627  -1.543   1.332   0.863
   76PHE    HB3  628  -1.644   1.422   0.896
   76PHE    HB3  629  -1.656   1.436   0.886
   76PHE    HD1  630  -1.670   1.108   0.863
   76PHE    HD1  631  -1.591   1.113   0.840
   76PHE    HD2  632  -1.835   1.426   0.684
   76PHE    HD2  633  -1.890   1.373   0.791
   76PHE    HE1  634  -1.851   0.978   0.802
   76PHE    HE1  635  -1.738   0.937   0.835
   76PHE    HE2  636  -2.016   1.295   0.618
   76PHE    HE2  637  -2.039   1.198   0.789
   76PHE     HZ  638  -2.020   1.072   0.675
   76PHE     HZ  639  -1.967   0.980   0.815
   77SO4      S  640  -0.908   1.378   0.726
   77SO4      S  641  -0.978   1.283   0.687
   77SO4     O1  642  -0.911   1.370   0.577
   77SO4     O1  643  -1.026   1.152   0.720
   77SO4     O2  644  -0.790   1.293   0.763
   77SO4     O2  645  -1.078   1.390   0.710
   77SO4     O3  646  -1.053   1.379   0.747
   77SO4     O3  647  -0.964   1.303   0.543
   77SO4     O4  648  -0.865   1.509   0.769
   77SO4     O4  649  -0.849   1.286   0.759
   80ACT      C  650  -1.490   3.344   0.474
   80ACT      C  651  -1.442   3.117   0.691
   80ACT      C  652  -1.454   3.103   0.688
   80ACT      O  653  -1.613   3.390   0.473
   80ACT      O  654  -1.319   3.082   0.738
   80ACT      O  655  -1.499   3.224   0.684
   80ACT    OXT  656  -1.413   3.389   0.387
   80ACT    OXT  657  -1.528   3.116   0.780
   80ACT    OXT  658  -1.334   3.079   0.707
   80ACT    CH3  659  -1.442   3.256   0.585
   80ACT    CH3  660  -1.485   3.025   0.576
   80ACT    CH3  661  -1.556   2.990   0.706
   80ACT     H1  662  -1.516   3.233   0.642
   80ACT     H1  663  -1.417   3.024   0.508
   80ACT     H1  664  -1.644   3.023   0.687
   80ACT     H2  665  -1.376   3.303   0.637
   80ACT     H2  666  -1.567   3.057   0.538
   80ACT     H2  667  -1.553   2.959   0.797
   80ACT     H3  668  -1.404   3.176   0.549
   80ACT     H3  669  -1.497   2.936   0.609
   80ACT     H3  670  -1.535   2.918   0.646
 1001HOH      O  671  -0.055   0.588   0.430
 1002HOH      O  672  -1.160   3.046   0.794
 1002HOH      O  673  -1.510   3.330   0.181
 1003HOH      O  674   0.082   1.887   0.748
 1004HOH      O  675  -1.409   2.327   0.827
 1005HOH      O  676  -0.969   1.884  -0.349
 1006HOH      O  677  -0.601   2.026   0.755
 1007HOH      O  678  -1.508   1.347  -0.543
 1008HOH      O  679  -0.043   1.588   0.497
 1009HOH      O  680  -1.224   1.832  -0.298
 1010HOH      O  681  -0.825   2.924   0.792
 1011HOH      O  682  -1.985   1.374   0.127
 1012HOH      O  683  -0.019   1.894  -0.528
 1013HOH      O  684  -0.062   0.704   0.040
 1014HOH      O  685  -1.648   1.857   0.744
 1015HOH      O  686  -0.811   3.159   0.420
 1016HOH      O  687  -0.495   0.642   0.563
 1017HOH      O  688   0.107   1.130  -0.070
 1018HOH      O  689  -0.788   2.018  -0.184
 1019HOH      O  690  -0.879   3.255   0.161
 1020HOH      O  691  -0.796   2.573   0.996
 1021HOH      O  692  -0.230   1.267   1.124
 1022HOH      O  693  -0.168   2.595   0.883
 1023HOH      O  694  -0.300   0.431   0.586
 1024HOH      O  695  -1.908   1.350   0.400
 1025HOH      O  696   0.028   1.014   0.922
 1026HOH      O  697  -1.242   1.445   1.006
 1027HOH      O  698   0.125   2.829   0.709
 1028HOH      O  699  -1.359   1.529  -0.622
 1029HOH      O  700  -0.785   2.240  -0.343
 1030HOH      O  701  -1.340   1.939  -0.520
 1031HOH      O  702   0.025   1.710   0.943
 1032HOH      O  703   0.104   1.276  -0.315
 1033HOH      O  704   0.343   1.985   0.760
 1034HOH      O  705  -1.476   2.066   0.833
 1035HOH      O  706   0.057   2.125  -0.683
 1036HOH      O  707  -0.053   1.495  -0.354
 1037HOH      O  708  -0.761   1.705  -0.466
 1038HOH      O  709  -0.899   2.464  -0.315
 1039HOH      O  710  -2.142   2.447   0.746
 1040HOH      O  711  -1.817   0.921   0.386
 1041HOH      O  712  -0.969   3.221   0.629
 1042HOH      O  713  -1.110   2.071   0.799
 1043HOH      O  714  -0.590   0.576   0.769
 1044HOH      O  715  -1.603   1.958  -0.612
 1045HOH      O  716  -1.987   1.820  -0.149
 1046HOH      O  717  -0.549   2.104  -0.459
 1047HOH      O  718  -2.020   1.331  -0.271
 1048HOH      O  719  -0.945   2.071  -0.555
 1049HOH      O  720  -1.675   2.901   0.948
 1050HOH      O  721  -0.138   2.966   0.948
 1051HOH      O  722  -2.125   1.827   0.836
 1052HOH      O  723  -1.884   1.674  -0.680
 1053HOH      O  724  -1.102   3.425   0.199
 1054HOH      O  725  -1.145   2.519  -0.516
 1055HOH      O  726  -1.854   1.485  -0.426
 1056HOH      O  727  -1.414   3.478   0.821
 1057HOH      O  728  -0.549   3.134   0.688
 1058HOH      O  729  -0.869   3.014   0.998
 1059HOH      O  730  -0.186   2.259  -0.680
 1060HOH      O  731  -1.300   3.317   0.000
   3.21550   2.78470   5.68630   0.00000   0.00000  -1.60775   0.00000   0.00000   0.00000