annotate test-data/processed.gro @ 4:3b8a9d5ced85 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"

LYSOZYME
 2194
    1LYS      N    1   3.536   2.234  -1.198
    1LYS     H1    2   3.612   2.288  -1.236
    1LYS     H2    3   3.470   2.214  -1.270
    1LYS     H3    4   3.492   2.286  -1.125
    1LYS     CA    5   3.589   2.107  -1.143
    1LYS     HA    6   3.633   2.055  -1.216
    1LYS     CB    7   3.687   2.144  -1.031
    1LYS    HB1    8   3.763   2.195  -1.070
    1LYS    HB2    9   3.639   2.201  -0.964
    1LYS     CG   10   3.745   2.025  -0.956
    1LYS    HG1   11   3.676   1.989  -0.894
    1LYS    HG2   12   3.770   1.954  -1.023
    1LYS     CD   13   3.869   2.065  -0.877
    1LYS    HD1   14   3.945   2.083  -0.940
    1LYS    HD2   15   3.849   2.147  -0.824
    1LYS     CE   16   3.906   1.951  -0.784
    1LYS    HE1   17   3.841   1.946  -0.708
    1LYS    HE2   18   3.906   1.864  -0.833
    1LYS     NZ   19   4.042   1.977  -0.730
    1LYS    HZ1   20   4.069   1.903  -0.668
    1LYS    HZ2   21   4.108   1.982  -0.806
    1LYS    HZ3   22   4.042   2.064  -0.680
    1LYS      C   23   3.474   2.026  -1.084
    1LYS      O   24   3.395   2.081  -1.008
    2VAL      N   25   3.474   1.896  -1.104
    2VAL      H   26   3.536   1.860  -1.174
    2VAL     CA   27   3.390   1.800  -1.033
    2VAL     HA   28   3.317   1.852  -0.990
    2VAL     CB   29   3.314   1.703  -1.123
    2VAL     HB   30   3.386   1.652  -1.170
    2VAL    CG1   31   3.225   1.608  -1.043
    2VAL   HG11   32   3.177   1.547  -1.106
    2VAL   HG12   33   3.282   1.555  -0.981
    2VAL   HG13   34   3.158   1.661  -0.991
    2VAL    CG2   35   3.229   1.771  -1.229
    2VAL   HG21   36   3.183   1.702  -1.284
    2VAL   HG22   37   3.162   1.830  -1.185
    2VAL   HG23   38   3.288   1.827  -1.288
    2VAL      C   39   3.480   1.731  -0.929
    2VAL      O   40   3.576   1.661  -0.966
    3PHE      N   41   3.449   1.755  -0.804
    3PHE      H   42   3.375   1.819  -0.784
    3PHE     CA   43   3.519   1.690  -0.692
    3PHE     HA   44   3.615   1.697  -0.717
    3PHE     CB   45   3.497   1.763  -0.559
    3PHE    HB1   46   3.405   1.802  -0.558
    3PHE    HB2   47   3.506   1.698  -0.484
    3PHE     CG   48   3.594   1.874  -0.538
    3PHE    CD1   49   3.567   2.005  -0.580
    3PHE    HD1   50   3.481   2.025  -0.627
    3PHE    CD2   51   3.700   1.856  -0.447
    3PHE    HD2   52   3.713   1.766  -0.405
    3PHE    CE1   53   3.658   2.108  -0.557
    3PHE    HE1   54   3.648   2.195  -0.604
    3PHE    CE2   55   3.787   1.959  -0.416
    3PHE    HE2   56   3.866   1.942  -0.357
    3PHE     CZ   57   3.764   2.087  -0.467
    3PHE     HZ   58   3.822   2.164  -0.439
    3PHE      C   59   3.474   1.544  -0.677
    3PHE      O   60   3.352   1.516  -0.686
    4GLY      N   61   3.572   1.464  -0.633
    4GLY      H   62   3.667   1.495  -0.632
    4GLY     CA   63   3.537   1.328  -0.587
    4GLY    HA1   64   3.462   1.292  -0.643
    4GLY    HA2   65   3.616   1.268  -0.594
    4GLY      C   66   3.492   1.342  -0.442
    4GLY      O   67   3.530   1.440  -0.378
    5ARG      N   68   3.405   1.254  -0.397
    5ARG      H   69   3.371   1.184  -0.460
    5ARG     CA   70   3.356   1.254  -0.259
    5ARG     HA   71   3.298   1.334  -0.252
    5ARG     CB   72   3.276   1.126  -0.233
    5ARG    HB1   73   3.200   1.122  -0.297
    5ARG    HB2   74   3.336   1.047  -0.247
    5ARG     CG   75   3.221   1.120  -0.092
    5ARG    HG1   76   3.297   1.117  -0.027
    5ARG    HG2   77   3.165   1.201  -0.075
    5ARG     CD   78   3.138   1.000  -0.072
    5ARG    HD1   79   3.104   0.999   0.022
    5ARG    HD2   80   3.060   1.005  -0.135
    5ARG     NE   81   3.206   0.875  -0.096
    5ARG     HE   82   3.202   0.840  -0.189
    5ARG     CZ   83   3.273   0.801  -0.010
    5ARG    NH1   84   3.284   0.833   0.119
    5ARG   HH11   85   3.239   0.916   0.153
    5ARG   HH12   86   3.336   0.775   0.181
    5ARG    NH2   87   3.325   0.684  -0.053
    5ARG   HH21   88   3.311   0.655  -0.147
    5ARG   HH22   89   3.376   0.626   0.010
    5ARG      C   90   3.467   1.273  -0.156
    5ARG      O   91   3.467   1.365  -0.070
    6CYS      N   92   3.567   1.185  -0.161
    6CYS      H   93   3.567   1.116  -0.233
    6CYS     CA   94   3.678   1.187  -0.065
    6CYS     HA   95   3.631   1.202   0.022
    6CYS     CB   96   3.749   1.053  -0.062
    6CYS    HB1   97   3.770   1.034  -0.158
    6CYS    HB2   98   3.834   1.072  -0.013
    6CYS     SG   99   3.654   0.920   0.014
    6CYS      C  100   3.775   1.305  -0.078
    6CYS      O  101   3.815   1.361   0.026
    7GLU      N  102   3.786   1.348  -0.202
    7GLU      H  103   3.740   1.300  -0.276
    7GLU     CA  104   3.868   1.469  -0.231
    7GLU     HA  105   3.960   1.455  -0.193
    7GLU     CB  106   3.878   1.485  -0.382
    7GLU    HB1  107   3.923   1.402  -0.417
    7GLU    HB2  108   3.785   1.489  -0.417
    7GLU     CG  109   3.954   1.605  -0.438
    7GLU    HG1  110   3.913   1.687  -0.399
    7GLU    HG2  111   4.049   1.598  -0.407
    7GLU     CD  112   3.958   1.624  -0.587
    7GLU    OE1  113   3.867   1.564  -0.649
    7GLU    OE2  114   4.042   1.695  -0.638
    7GLU      C  115   3.805   1.593  -0.166
    7GLU      O  116   3.874   1.673  -0.101
    8LEU      N  117   3.674   1.605  -0.182
    8LEU      H  118   3.626   1.535  -0.235
    8LEU     CA  119   3.596   1.716  -0.125
    8LEU     HA  120   3.640   1.801  -0.156
    8LEU     CB  121   3.453   1.717  -0.181
    8LEU    HB1  122   3.457   1.722  -0.281
    8LEU    HB2  123   3.406   1.633  -0.153
    8LEU     CG  124   3.372   1.835  -0.131
    8LEU     HG  125   3.378   1.842  -0.031
    8LEU    CD1  126   3.430   1.966  -0.184
    8LEU   HD11  127   3.376   2.043  -0.150
    8LEU   HD12  128   3.524   1.975  -0.153
    8LEU   HD13  129   3.427   1.965  -0.284
    8LEU    CD2  130   3.225   1.814  -0.160
    8LEU   HD21  131   3.172   1.893  -0.126
    8LEU   HD22  132   3.211   1.805  -0.258
    8LEU   HD23  133   3.193   1.731  -0.114
    8LEU      C  134   3.605   1.713   0.027
    8LEU      O  135   3.616   1.817   0.092
    9ALA      N  136   3.575   1.598   0.083
    9ALA      H  137   3.546   1.522   0.024
    9ALA     CA  138   3.584   1.576   0.228
    9ALA     HA  139   3.508   1.626   0.269
    9ALA     CB  140   3.566   1.429   0.262
    9ALA    HB1  141   3.572   1.416   0.361
    9ALA    HB2  142   3.476   1.398   0.230
    9ALA    HB3  143   3.637   1.375   0.218
    9ALA      C  144   3.714   1.631   0.284
    9ALA      O  145   3.715   1.698   0.390
   10ALA      N  146   3.827   1.598   0.220
   10ALA      H  147   3.820   1.539   0.140
   10ALA     CA  148   3.961   1.643   0.262
   10ALA     HA  149   3.969   1.619   0.358
   10ALA     CB  150   4.071   1.571   0.184
   10ALA    HB1  151   4.160   1.603   0.215
   10ALA    HB2  152   4.064   1.472   0.201
   10ALA    HB3  153   4.060   1.589   0.086
   10ALA      C  154   3.974   1.794   0.246
   10ALA      O  155   4.019   1.850   0.347
   11ALA      N  156   3.923   1.852   0.139
   11ALA      H  157   3.881   1.795   0.067
   11ALA     CA  158   3.926   1.998   0.122
   11ALA     HA  159   4.023   2.023   0.133
   11ALA     CB  160   3.887   2.042  -0.018
   11ALA    HB1  161   3.891   2.142  -0.024
   11ALA    HB2  162   3.950   2.002  -0.084
   11ALA    HB3  163   3.794   2.011  -0.037
   11ALA      C  164   3.849   2.070   0.232
   11ALA      O  165   3.895   2.166   0.295
   12MET      N  166   3.729   2.021   0.259
   12MET      H  167   3.697   1.942   0.207
   12MET     CA  168   3.640   2.078   0.361
   12MET     HA  169   3.634   2.175   0.339
   12MET     CB  170   3.499   2.021   0.352
   12MET    HB1  171   3.504   1.921   0.348
   12MET    HB2  172   3.446   2.050   0.431
   12MET     CG  173   3.432   2.072   0.227
   12MET    HG1  174   3.432   2.172   0.233
   12MET    HG2  175   3.490   2.044   0.150
   12MET     SD  176   3.263   1.999   0.223
   12MET     CE  177   3.179   2.114   0.114
   12MET    HE1  178   3.084   2.085   0.103
   12MET    HE2  179   3.182   2.205   0.153
   12MET    HE3  180   3.224   2.114   0.025
   12MET      C  181   3.699   2.072   0.501
   12MET      O  182   3.691   2.164   0.584
   13LYS      N  183   3.769   1.963   0.531
   13LYS      H  184   3.774   1.891   0.462
   13LYS     CA  185   3.839   1.939   0.658
   13LYS     HA  186   3.775   1.946   0.735
   13LYS     CB  187   3.893   1.795   0.657
   13LYS    HB1  188   3.816   1.732   0.650
   13LYS    HB2  189   3.952   1.785   0.577
   13LYS     CG  190   3.974   1.755   0.780
   13LYS    HG1  191   4.051   1.699   0.750
   13LYS    HG2  192   4.009   1.839   0.823
   13LYS     CD  193   3.897   1.678   0.883
   13LYS    HD1  194   3.922   1.711   0.974
   13LYS    HD2  195   3.799   1.691   0.868
   13LYS     CE  196   3.929   1.531   0.875
   13LYS    HE1  197   3.968   1.510   0.785
   13LYS    HE2  198   3.996   1.507   0.946
   13LYS     NZ  199   3.808   1.446   0.895
   13LYS    HZ1  200   3.833   1.350   0.888
   13LYS    HZ2  201   3.768   1.465   0.985
   13LYS    HZ3  202   3.740   1.468   0.824
   13LYS      C  203   3.946   2.047   0.673
   13LYS      O  204   3.951   2.114   0.778
   14ARG      N  205   4.027   2.063   0.569
   14ARG      H  206   4.011   2.009   0.486
   14ARG     CA  207   4.139   2.158   0.571
   14ARG     HA  208   4.189   2.135   0.655
   14ARG     CB  209   4.239   2.135   0.460
   14ARG    HB1  210   4.328   2.162   0.495
   14ARG    HB2  211   4.239   2.037   0.440
   14ARG     CG  212   4.217   2.208   0.329
   14ARG    HG1  213   4.145   2.162   0.277
   14ARG    HG2  214   4.190   2.302   0.347
   14ARG     CD  215   4.344   2.207   0.249
   14ARG    HD1  216   4.336   2.269   0.171
   14ARG    HD2  217   4.421   2.237   0.306
   14ARG     NE  218   4.369   2.071   0.201
   14ARG     HE  219   4.430   2.011   0.253
   14ARG     CZ  220   4.310   2.026   0.089
   14ARG    NH1  221   4.269   2.119   0.002
   14ARG   HH11  222   4.284   2.216   0.022
   14ARG   HH12  223   4.225   2.091  -0.083
   14ARG    NH2  224   4.295   1.896   0.069
   14ARG   HH21  225   4.328   1.830   0.137
   14ARG   HH22  226   4.251   1.863  -0.015
   14ARG      C  227   4.093   2.302   0.588
   14ARG      O  228   4.156   2.383   0.658
   15HIS      N  229   3.968   2.325   0.546
   15HIS      H  230   3.914   2.249   0.510
   15HIS     CA  231   3.908   2.459   0.553
   15HIS     HA  232   3.988   2.519   0.554
   15HIS     CB  233   3.822   2.492   0.428
   15HIS    HB1  234   3.773   2.410   0.398
   15HIS    HB2  235   3.757   2.564   0.450
   15HIS     CG  236   3.908   2.539   0.317
   15HIS    ND1  237   3.946   2.464   0.209
   15HIS    CD2  238   3.974   2.657   0.299
   15HIS    HD2  239   3.966   2.739   0.356
   15HIS    CE1  240   4.021   2.531   0.126
   15HIS    HE1  241   4.049   2.504   0.034
   15HIS    NE2  242   4.052   2.642   0.189
   15HIS    HE2  243   4.124   2.706   0.160
   15HIS      C  244   3.831   2.486   0.681
   15HIS      O  245   3.761   2.588   0.695
   16GLY      N  246   3.830   2.393   0.772
   16GLY      H  247   3.869   2.305   0.746
   16GLY     CA  248   3.776   2.402   0.907
   16GLY    HA1  249   3.825   2.334   0.962
   16GLY    HA2  250   3.799   2.494   0.940
   16GLY      C  251   3.626   2.380   0.921
   16GLY      O  252   3.565   2.440   1.013
   17LEU      N  253   3.566   2.307   0.827
   17LEU      H  254   3.622   2.270   0.753
   17LEU     CA  255   3.424   2.280   0.830
   17LEU     HA  256   3.386   2.364   0.869
   17LEU     CB  257   3.365   2.265   0.690
   17LEU    HB1  258   3.425   2.204   0.639
   17LEU    HB2  259   3.275   2.222   0.700
   17LEU     CG  260   3.345   2.389   0.606
   17LEU     HG  261   3.433   2.436   0.598
   17LEU    CD1  262   3.293   2.342   0.470
   17LEU   HD11  263   3.279   2.421   0.411
   17LEU   HD12  264   3.360   2.281   0.429
   17LEU   HD13  265   3.207   2.293   0.483
   17LEU    CD2  266   3.256   2.495   0.668
   17LEU   HD21  267   3.248   2.573   0.606
   17LEU   HD22  268   3.165   2.456   0.684
   17LEU   HD23  269   3.295   2.525   0.755
   17LEU      C  270   3.385   2.168   0.927
   17LEU      O  271   3.264   2.159   0.955
   18ASP      N  272   3.478   2.081   0.961
   18ASP      H  273   3.571   2.091   0.923
   18ASP     CA  274   3.449   1.972   1.053
   18ASP     HA  275   3.372   1.928   1.007
   18ASP     CB  276   3.556   1.863   1.060
   18ASP    HB1  277   3.583   1.838   0.967
   18ASP    HB2  278   3.635   1.898   1.110
   18ASP     CG  279   3.502   1.741   1.131
   18ASP    OD1  280   3.381   1.715   1.145
   18ASP    OD2  281   3.592   1.660   1.166
   18ASP      C  282   3.401   2.022   1.190
   18ASP      O  283   3.483   2.078   1.266
   19ASN      N  284   3.275   1.999   1.220
   19ASN      H  285   3.219   1.949   1.155
   19ASN     CA  286   3.212   2.043   1.345
   19ASN     HA  287   3.129   1.989   1.334
   19ASN     CB  288   3.277   2.000   1.477
   19ASN    HB1  289   3.274   1.901   1.481
   19ASN    HB2  290   3.372   2.031   1.475
   19ASN     CG  291   3.216   2.051   1.606
   19ASN    OD1  292   3.097   2.027   1.635
   19ASN    ND2  293   3.285   2.136   1.685
   19ASN   HD21  294   3.376   2.166   1.659
   19ASN   HD22  295   3.244   2.169   1.770
   19ASN      C  296   3.185   2.194   1.350
   19ASN      O  297   3.143   2.240   1.457
   20TYR      N  298   3.197   2.265   1.241
   20TYR      H  299   3.224   2.220   1.155
   20TYR     CA  300   3.171   2.410   1.241
   20TYR     HA  301   3.230   2.450   1.311
   20TYR     CB  302   3.207   2.474   1.107
   20TYR    HB1  303   3.298   2.443   1.080
   20TYR    HB2  304   3.141   2.445   1.038
   20TYR     CG  305   3.206   2.625   1.114
   20TYR    CD1  306   3.314   2.689   1.176
   20TYR    HD1  307   3.387   2.634   1.218
   20TYR    CD2  308   3.098   2.700   1.069
   20TYR    HD2  309   3.018   2.655   1.030
   20TYR    CE1  310   3.321   2.828   1.179
   20TYR    HE1  311   3.404   2.874   1.211
   20TYR    CE2  312   3.102   2.840   1.078
   20TYR    HE2  313   3.027   2.895   1.041
   20TYR     CZ  314   3.210   2.902   1.138
   20TYR     OH  315   3.214   3.037   1.153
   20TYR     HH  316   3.128   3.076   1.119
   20TYR      C  317   3.023   2.434   1.276
   20TYR      O  318   2.929   2.387   1.212
   21ARG      N  319   3.009   2.514   1.380
   21ARG      H  320   3.091   2.548   1.426
   21ARG     CA  321   2.877   2.555   1.432
   21ARG     HA  322   2.897   2.605   1.516
   21ARG     CB  323   2.801   2.657   1.345
   21ARG    HB1  324   2.808   2.627   1.250
   21ARG    HB2  325   2.705   2.656   1.373
   21ARG     CG  326   2.851   2.799   1.354
   21ARG    HG1  327   2.951   2.798   1.350
   21ARG    HG2  328   2.815   2.849   1.274
   21ARG     CD  329   2.811   2.875   1.477
   21ARG    HD1  330   2.747   2.949   1.454
   21ARG    HD2  331   2.769   2.815   1.544
   21ARG     NE  332   2.932   2.932   1.532
   21ARG     HE  333   2.954   2.891   1.621
   21ARG     CZ  334   3.022   3.023   1.498
   21ARG    NH1  335   3.150   2.986   1.485
   21ARG   HH11  336   3.176   2.890   1.501
   21ARG   HH12  337   3.220   3.053   1.459
   21ARG    NH2  338   2.994   3.144   1.449
   21ARG   HH21  339   2.899   3.172   1.437
   21ARG   HH22  340   3.068   3.206   1.426
   21ARG      C  341   2.796   2.431   1.462
   21ARG      O  342   2.673   2.433   1.461
   22GLY      N  343   2.869   2.325   1.500
   22GLY      H  344   2.968   2.330   1.492
   22GLY     CA  345   2.810   2.202   1.552
   22GLY    HA1  346   2.877   2.161   1.615
   22GLY    HA2  347   2.728   2.227   1.602
   22GLY      C  348   2.775   2.102   1.444
   22GLY      O  349   2.708   2.002   1.478
   23TYR      N  350   2.821   2.123   1.322
   23TYR      H  351   2.879   2.203   1.304
   23TYR     CA  352   2.789   2.032   1.211
   23TYR     HA  353   2.720   1.970   1.250
   23TYR     CB  354   2.735   2.111   1.091
   23TYR    HB1  355   2.800   2.183   1.070
   23TYR    HB2  356   2.727   2.049   1.013
   23TYR     CG  357   2.600   2.174   1.113
   23TYR    CD1  358   2.485   2.096   1.114
   23TYR    HD1  359   2.491   1.998   1.094
   23TYR    CD2  360   2.590   2.310   1.146
   23TYR    HD2  361   2.672   2.366   1.150
   23TYR    CE1  362   2.360   2.152   1.142
   23TYR    HE1  363   2.278   2.095   1.142
   23TYR    CE2  364   2.465   2.367   1.173
   23TYR    HE2  365   2.458   2.465   1.193
   23TYR     CZ  366   2.352   2.288   1.170
   23TYR     OH  367   2.229   2.344   1.191
   23TYR     HH  368   2.239   2.441   1.210
   23TYR      C  369   2.912   1.953   1.163
   23TYR      O  370   3.004   2.019   1.114
   24SER      N  371   2.903   1.822   1.181
   24SER      H  372   2.820   1.783   1.222
   24SER     CA  373   3.014   1.735   1.141
   24SER     HA  374   3.095   1.771   1.187
   24SER     CB  375   2.992   1.593   1.191
   24SER    HB1  376   3.071   1.536   1.169
   24SER    HB2  377   2.977   1.593   1.290
   24SER     OG  378   2.880   1.534   1.131
   24SER     HG  379   2.869   1.441   1.166
   24SER      C  380   3.036   1.738   0.989
   24SER      O  381   2.944   1.769   0.914
   25LEU      N  382   3.159   1.703   0.954
   25LEU      H  383   3.223   1.671   1.024
   25LEU     CA  384   3.204   1.709   0.814
   25LEU     HA  385   3.208   1.805   0.787
   25LEU     CB  386   3.341   1.641   0.808
   25LEU    HB1  387   3.403   1.686   0.872
   25LEU    HB2  388   3.331   1.545   0.834
   25LEU     CG  389   3.401   1.648   0.669
   25LEU     HG  390   3.342   1.602   0.602
   25LEU    CD1  391   3.417   1.793   0.629
   25LEU   HD11  392   3.457   1.798   0.537
   25LEU   HD12  393   3.328   1.837   0.629
   25LEU   HD13  394   3.478   1.839   0.694
   25LEU    CD2  395   3.540   1.581   0.675
   25LEU   HD21  396   3.582   1.584   0.585
   25LEU   HD22  397   3.597   1.630   0.741
   25LEU   HD23  398   3.530   1.486   0.704
   25LEU      C  399   3.103   1.644   0.718
   25LEU      O  400   3.087   1.692   0.606
   26GLY      N  401   3.050   1.528   0.758
   26GLY      H  402   3.077   1.490   0.846
   26GLY     CA  403   2.954   1.456   0.676
   26GLY    HA1  404   3.004   1.422   0.596
   26GLY    HA2  405   2.921   1.379   0.730
   26GLY      C  406   2.834   1.538   0.628
   26GLY      O  407   2.789   1.525   0.512
   27ASN      N  408   2.790   1.628   0.716
   27ASN      H  409   2.833   1.631   0.806
   27ASN     CA  410   2.683   1.723   0.686
   27ASN     HA  411   2.602   1.667   0.668
   27ASN     CB  412   2.648   1.813   0.805
   27ASN    HB1  413   2.732   1.846   0.849
   27ASN    HB2  414   2.594   1.891   0.775
   27ASN     CG  415   2.568   1.727   0.905
   27ASN    OD1  416   2.451   1.693   0.882
   27ASN    ND2  417   2.635   1.705   1.017
   27ASN   HD21  418   2.726   1.743   1.029
   27ASN   HD22  419   2.594   1.651   1.090
   27ASN      C  420   2.716   1.801   0.560
   27ASN      O  421   2.632   1.821   0.472
   28TRP      N  422   2.834   1.859   0.558
   28TRP      H  423   2.896   1.842   0.635
   28TRP     CA  424   2.883   1.947   0.451
   28TRP     HA  425   2.816   2.019   0.432
   28TRP     CB  426   3.010   2.014   0.502
   28TRP    HB1  427   3.078   1.943   0.523
   28TRP    HB2  428   3.046   2.074   0.430
   28TRP     CG  429   2.994   2.098   0.625
   28TRP    CD1  430   3.018   2.062   0.755
   28TRP    HD1  431   3.049   1.972   0.785
   28TRP    CD2  432   2.932   2.228   0.629
   28TRP    NE1  433   2.992   2.169   0.836
   28TRP    HE1  434   3.014   2.173   0.934
   28TRP    CE2  435   2.934   2.268   0.764
   28TRP    CE3  436   2.889   2.317   0.530
   28TRP    HE3  437   2.895   2.292   0.433
   28TRP    CZ2  438   2.891   2.394   0.804
   28TRP    HZ2  439   2.895   2.424   0.899
   28TRP    CZ3  440   2.840   2.440   0.568
   28TRP    HZ3  441   2.802   2.503   0.500
   28TRP    CH2  442   2.843   2.477   0.702
   28TRP    HH2  443   2.809   2.567   0.728
   28TRP      C  444   2.894   1.874   0.318
   28TRP      O  445   2.874   1.932   0.209
   29VAL      N  446   2.957   1.754   0.326
   29VAL      H  447   2.993   1.722   0.414
   29VAL     CA  448   2.973   1.671   0.205
   29VAL     HA  449   3.017   1.729   0.136
   29VAL     CB  450   3.065   1.549   0.236
   29VAL     HB  451   3.028   1.492   0.309
   29VAL    CG1  452   3.078   1.460   0.114
   29VAL   HG11  453   3.137   1.382   0.135
   29VAL   HG12  454   2.988   1.426   0.087
   29VAL   HG13  455   3.118   1.512   0.038
   29VAL    CG2  456   3.201   1.605   0.277
   29VAL   HG21  457   3.263   1.529   0.298
   29VAL   HG22  458   3.239   1.659   0.202
   29VAL   HG23  459   3.190   1.663   0.358
   29VAL      C  460   2.838   1.634   0.143
   29VAL      O  461   2.817   1.650   0.023
   30CYS      N  462   2.750   1.591   0.230
   30CYS      H  463   2.780   1.580   0.325
   30CYS     CA  464   2.612   1.557   0.199
   30CYS     HA  465   2.620   1.480   0.136
   30CYS     CB  466   2.534   1.505   0.317
   30CYS    HB1  467   2.594   1.436   0.358
   30CYS    HB2  468   2.527   1.583   0.379
   30CYS     SG  469   2.372   1.438   0.269
   30CYS      C  470   2.539   1.672   0.130
   30CYS      O  471   2.489   1.652   0.017
   31ALA      N  472   2.553   1.791   0.187
   31ALA      H  473   2.606   1.798   0.272
   31ALA     CA  474   2.495   1.913   0.131
   31ALA     HA  475   2.396   1.897   0.128
   31ALA     CB  476   2.517   2.033   0.220
   31ALA    HB1  477   2.475   2.114   0.178
   31ALA    HB2  478   2.474   2.017   0.309
   31ALA    HB3  479   2.615   2.049   0.232
   31ALA      C  480   2.549   1.935  -0.012
   31ALA      O  481   2.467   1.969  -0.100
   32ALA      N  482   2.681   1.935  -0.029
   32ALA      H  483   2.739   1.922   0.052
   32ALA     CA  484   2.746   1.954  -0.158
   32ALA     HA  485   2.720   2.045  -0.190
   32ALA     CB  486   2.898   1.948  -0.140
   32ALA    HB1  487   2.943   1.960  -0.228
   32ALA    HB2  488   2.927   2.020  -0.077
   32ALA    HB3  489   2.924   1.859  -0.102
   32ALA      C  490   2.694   1.854  -0.262
   32ALA      O  491   2.677   1.886  -0.379
   33LYS      N  492   2.673   1.730  -0.219
   33LYS      H  493   2.691   1.710  -0.123
   33LYS     CA  494   2.626   1.622  -0.304
   33LYS     HA  495   2.697   1.616  -0.374
   33LYS     CB  496   2.622   1.486  -0.235
   33LYS    HB1  497   2.715   1.464  -0.207
   33LYS    HB2  498   2.564   1.495  -0.154
   33LYS     CG  499   2.570   1.370  -0.319
   33LYS    HG1  500   2.570   1.288  -0.261
   33LYS    HG2  501   2.476   1.391  -0.346
   33LYS     CD  502   2.650   1.340  -0.445
   33LYS    HD1  503   2.668   1.425  -0.494
   33LYS    HD2  504   2.736   1.296  -0.420
   33LYS     CE  505   2.569   1.246  -0.533
   33LYS    HE1  506   2.541   1.167  -0.479
   33LYS    HE2  507   2.487   1.295  -0.565
   33LYS     NZ  508   2.642   1.198  -0.652
   33LYS    HZ1  509   2.583   1.137  -0.706
   33LYS    HZ2  510   2.669   1.276  -0.709
   33LYS    HZ3  511   2.724   1.148  -0.623
   33LYS      C  512   2.490   1.656  -0.366
   33LYS      O  513   2.481   1.651  -0.489
   34PHE      N  514   2.397   1.695  -0.282
   34PHE      H  515   2.422   1.713  -0.186
   34PHE     CA  516   2.257   1.712  -0.325
   34PHE     HA  517   2.238   1.652  -0.402
   34PHE     CB  518   2.163   1.667  -0.213
   34PHE    HB1  519   2.191   1.709  -0.127
   34PHE    HB2  520   2.069   1.696  -0.235
   34PHE     CG  521   2.164   1.517  -0.197
   34PHE    CD1  522   2.121   1.435  -0.301
   34PHE    HD1  523   2.078   1.475  -0.382
   34PHE    CD2  524   2.227   1.463  -0.085
   34PHE    HD2  525   2.260   1.523  -0.012
   34PHE    CE1  526   2.137   1.296  -0.291
   34PHE    HE1  527   2.110   1.237  -0.367
   34PHE    CE2  528   2.244   1.324  -0.074
   34PHE    HE2  529   2.293   1.286   0.004
   34PHE     CZ  530   2.192   1.241  -0.174
   34PHE     HZ  531   2.194   1.141  -0.161
   34PHE      C  532   2.235   1.851  -0.384
   34PHE      O  533   2.150   1.869  -0.476
   35GLU      N  534   2.325   1.941  -0.345
   35GLU      H  535   2.397   1.917  -0.280
   35GLU     CA  536   2.318   2.079  -0.400
   35GLU     HA  537   2.218   2.090  -0.400
   35GLU     CB  538   2.370   2.189  -0.311
   35GLU    HB1  539   2.464   2.165  -0.287
   35GLU    HB2  540   2.369   2.273  -0.365
   35GLU     CG  541   2.299   2.221  -0.181
   35GLU    HG1  542   2.290   2.135  -0.131
   35GLU    HG2  543   2.359   2.283  -0.130
   35GLU     CD  544   2.163   2.285  -0.186
   35GLU    OE1  545   2.141   2.336  -0.298
   35GLU    OE2  546   2.095   2.303  -0.087
   35GLU      C  547   2.366   2.094  -0.542
   35GLU      O  548   2.301   2.151  -0.631
   36SER      N  549   2.487   2.048  -0.567
   36SER      H  550   2.531   1.998  -0.493
   36SER     CA  551   2.563   2.062  -0.690
   36SER     HA  552   2.492   2.098  -0.750
   36SER     CB  553   2.683   2.153  -0.665
   36SER    HB1  554   2.732   2.170  -0.751
   36SER    HB2  555   2.654   2.240  -0.626
   36SER     OG  556   2.775   2.095  -0.575
   36SER     HG  557   2.852   2.157  -0.561
   36SER      C  558   2.614   1.934  -0.757
   36SER      O  559   2.675   1.946  -0.864
   37ASN      N  560   2.596   1.822  -0.693
   37ASN      H  561   2.533   1.822  -0.615
   37ASN     CA  562   2.663   1.697  -0.730
   37ASN     HA  563   2.644   1.629  -0.658
   37ASN     CB  564   2.603   1.649  -0.862
   37ASN    HB1  565   2.506   1.674  -0.864
   37ASN    HB2  566   2.651   1.694  -0.937
   37ASN     CG  567   2.616   1.498  -0.878
   37ASN    OD1  568   2.664   1.427  -0.789
   37ASN    ND2  569   2.587   1.451  -0.999
   37ASN   HD21  570   2.559   1.513  -1.072
   37ASN   HD22  571   2.593   1.352  -1.017
   37ASN      C  572   2.815   1.709  -0.730
   37ASN      O  573   2.881   1.663  -0.825
   38PHE      N  574   2.869   1.788  -0.638
   38PHE      H  575   2.809   1.834  -0.573
   38PHE     CA  576   3.013   1.811  -0.628
   38PHE     HA  577   3.018   1.869  -0.546
   38PHE     CB  578   3.091   1.682  -0.605
   38PHE    HB1  579   3.082   1.625  -0.686
   38PHE    HB2  580   3.188   1.706  -0.592
   38PHE     CG  581   3.049   1.601  -0.486
   38PHE    CD1  582   3.010   1.657  -0.366
   38PHE    HD1  583   3.006   1.757  -0.358
   38PHE    CD2  584   3.051   1.460  -0.499
   38PHE    HD2  585   3.078   1.418  -0.585
   38PHE    CE1  586   2.977   1.581  -0.256
   38PHE    HE1  587   2.948   1.625  -0.171
   38PHE    CE2  588   3.014   1.381  -0.389
   38PHE    HE2  589   3.008   1.282  -0.399
   38PHE     CZ  590   2.984   1.441  -0.265
   38PHE     HZ  591   2.967   1.384  -0.184
   38PHE      C  592   3.072   1.890  -0.745
   38PHE      O  593   3.192   1.879  -0.770
   39ASN      N  594   2.994   1.979  -0.803
   39ASN      H  595   2.902   1.994  -0.766
   39ASN     CA  596   3.034   2.057  -0.920
   39ASN     HA  597   3.124   2.025  -0.950
   39ASN     CB  598   2.941   2.030  -1.037
   39ASN    HB1  599   2.926   1.931  -1.042
   39ASN    HB2  600   2.853   2.075  -1.018
   39ASN     CG  601   2.988   2.077  -1.172
   39ASN    OD1  602   3.058   2.175  -1.196
   39ASN    ND2  603   2.958   1.986  -1.265
   39ASN   HD21  604   2.911   1.902  -1.240
   39ASN   HD22  605   2.983   2.003  -1.361
   39ASN      C  606   3.054   2.203  -0.882
   39ASN      O  607   2.954   2.265  -0.842
   40THR      N  608   3.177   2.249  -0.893
   40THR      H  609   3.248   2.186  -0.921
   40THR     CA  610   3.214   2.387  -0.866
   40THR     HA  611   3.166   2.398  -0.779
   40THR     CB  612   3.368   2.410  -0.842
   40THR     HB  613   3.385   2.496  -0.794
   40THR    OG1  614   3.427   2.416  -0.978
   40THR    HG1  615   3.526   2.430  -0.971
   40THR    CG2  616   3.441   2.312  -0.749
   40THR   HG21  617   3.538   2.337  -0.743
   40THR   HG22  618   3.400   2.315  -0.658
   40THR   HG23  619   3.434   2.219  -0.786
   40THR      C  620   3.150   2.489  -0.959
   40THR      O  621   3.132   2.605  -0.921
   41GLN      N  622   3.100   2.443  -1.071
   41GLN      H  623   3.093   2.344  -1.082
   41GLN     CA  624   3.052   2.529  -1.181
   41GLN     HA  625   3.091   2.619  -1.159
   41GLN     CB  626   3.105   2.482  -1.317
   41GLN    HB1  627   3.083   2.385  -1.328
   41GLN    HB2  628   3.060   2.534  -1.389
   41GLN     CG  629   3.255   2.500  -1.328
   41GLN    HG1  630   3.295   2.514  -1.237
   41GLN    HG2  631   3.297   2.421  -1.372
   41GLN     CD  632   3.276   2.624  -1.413
   41GLN    OE1  633   3.236   2.631  -1.529
   41GLN    NE2  634   3.328   2.723  -1.342
   41GLN   HE21  635   3.347   2.710  -1.245
   41GLN   HE22  636   3.347   2.811  -1.386
   41GLN      C  637   2.899   2.538  -1.187
   41GLN      O  638   2.850   2.602  -1.284
   42ALA      N  639   2.833   2.464  -1.101
   42ALA      H  640   2.883   2.412  -1.032
   42ALA     CA  641   2.686   2.458  -1.106
   42ALA     HA  642   2.661   2.426  -1.198
   42ALA     CB  643   2.635   2.360  -1.000
   42ALA    HB1  644   2.536   2.356  -1.003
   42ALA    HB2  645   2.673   2.269  -1.017
   42ALA    HB3  646   2.665   2.392  -0.909
   42ALA      C  647   2.626   2.597  -1.081
   42ALA      O  648   2.664   2.669  -0.988
   43THR      N  649   2.528   2.629  -1.164
   43THR      H  650   2.510   2.569  -1.242
   43THR     CA  651   2.444   2.749  -1.148
   43THR     HA  652   2.463   2.774  -1.052
   43THR     CB  653   2.481   2.873  -1.237
   43THR     HB  654   2.426   2.953  -1.217
   43THR    OG1  655   2.455   2.832  -1.376
   43THR    HG1  656   2.478   2.908  -1.437
   43THR    CG2  657   2.625   2.921  -1.218
   43THR   HG21  658   2.642   3.000  -1.278
   43THR   HG22  659   2.638   2.948  -1.123
   43THR   HG23  660   2.688   2.848  -1.241
   43THR      C  661   2.298   2.711  -1.171
   43THR      O  662   2.272   2.627  -1.259
   44ASN      N  663   2.209   2.774  -1.097
   44ASN      H  664   2.241   2.841  -1.029
   44ASN     CA  665   2.064   2.750  -1.111
   44ASN     HA  666   2.048   2.710  -1.201
   44ASN     CB  667   2.016   2.648  -1.008
   44ASN    HB1  668   2.058   2.560  -1.027
   44ASN    HB2  669   2.042   2.679  -0.917
   44ASN     CG  670   1.865   2.632  -1.012
   44ASN    OD1  671   1.813   2.572  -1.108
   44ASN    ND2  672   1.791   2.693  -0.919
   44ASN   HD21  673   1.835   2.748  -0.848
   44ASN   HD22  674   1.691   2.683  -0.920
   44ASN      C  675   1.990   2.884  -1.096
   44ASN      O  676   2.017   2.960  -1.003
   45ARG      N  677   1.906   2.912  -1.192
   45ARG      H  678   1.892   2.843  -1.264
   45ARG     CA  679   1.830   3.036  -1.202
   45ARG     HA  680   1.884   3.106  -1.154
   45ARG     CB  681   1.814   3.084  -1.346
   45ARG    HB1  682   1.900   3.126  -1.377
   45ARG    HB2  683   1.793   3.005  -1.405
   45ARG     CG  684   1.701   3.186  -1.356
   45ARG    HG1  685   1.677   3.202  -1.451
   45ARG    HG2  686   1.621   3.153  -1.307
   45ARG     CD  687   1.750   3.313  -1.293
   45ARG    HD1  688   1.674   3.373  -1.268
   45ARG    HD2  689   1.806   3.295  -1.212
   45ARG     NE  690   1.831   3.376  -1.398
   45ARG     HE  691   1.931   3.380  -1.393
   45ARG     CZ  692   1.762   3.427  -1.502
   45ARG    NH1  693   1.629   3.433  -1.510
   45ARG   HH11  694   1.573   3.398  -1.435
   45ARG   HH12  695   1.585   3.473  -1.591
   45ARG    NH2  696   1.837   3.470  -1.603
   45ARG   HH21  697   1.937   3.462  -1.598
   45ARG   HH22  698   1.794   3.509  -1.684
   45ARG      C  699   1.696   3.016  -1.133
   45ARG      O  700   1.640   2.906  -1.143
   46ASN      N  701   1.655   3.117  -1.055
   46ASN      H  702   1.710   3.200  -1.050
   46ASN     CA  703   1.530   3.107  -0.978
   46ASN     HA  704   1.495   3.015  -0.992
   46ASN     CB  705   1.558   3.123  -0.830
   46ASN    HB1  706   1.595   3.215  -0.815
   46ASN    HB2  707   1.470   3.114  -0.781
   46ASN     CG  708   1.654   3.024  -0.768
   46ASN    OD1  709   1.766   3.066  -0.735
   46ASN    ND2  710   1.612   2.898  -0.760
   46ASN   HD21  711   1.522   2.873  -0.794
   46ASN   HD22  712   1.672   2.828  -0.720
   46ASN      C  713   1.426   3.206  -1.031
   46ASN      O  714   1.462   3.310  -1.088
   47THR      N  715   1.303   3.183  -0.989
   47THR      H  716   1.288   3.105  -0.928
   47THR     CA  717   1.187   3.265  -1.025
   47THR     HA  718   1.194   3.266  -1.124
   47THR     CB  719   1.050   3.202  -0.979
   47THR     HB  720   0.969   3.245  -1.018
   47THR    OG1  721   1.051   3.220  -0.834
   47THR    HG1  722   0.967   3.182  -0.796
   47THR    CG2  723   1.033   3.055  -1.019
   47THR   HG21  724   0.944   3.022  -0.987
   47THR   HG22  725   1.038   3.047  -1.118
   47THR   HG23  726   1.106   3.001  -0.977
   47THR      C  727   1.200   3.411  -0.981
   47THR      O  728   1.160   3.497  -1.061
   48ASP      N  729   1.263   3.438  -0.868
   48ASP      H  730   1.295   3.360  -0.814
   48ASP     CA  731   1.288   3.572  -0.817
   48ASP     HA  732   1.204   3.616  -0.847
   48ASP     CB  733   1.302   3.573  -0.664
   48ASP    HB1  734   1.294   3.668  -0.632
   48ASP    HB2  735   1.229   3.518  -0.624
   48ASP     CG  736   1.437   3.517  -0.617
   48ASP    OD1  737   1.510   3.460  -0.699
   48ASP    OD2  738   1.475   3.544  -0.501
   48ASP      C  739   1.401   3.651  -0.882
   48ASP      O  740   1.425   3.762  -0.831
   49GLY      N  741   1.465   3.602  -0.986
   49GLY      H  742   1.437   3.512  -1.021
   49GLY     CA  743   1.574   3.670  -1.055
   49GLY    HA1  744   1.565   3.650  -1.152
   49GLY    HA2  745   1.561   3.768  -1.039
   49GLY      C  746   1.715   3.632  -1.010
   49GLY      O  747   1.817   3.669  -1.069
   50SER      N  748   1.717   3.566  -0.893
   50SER      H  749   1.631   3.546  -0.848
   50SER     CA  750   1.844   3.523  -0.828
   50SER     HA  751   1.910   3.595  -0.842
   50SER     CB  752   1.827   3.509  -0.678
   50SER    HB1  753   1.916   3.501  -0.634
   50SER    HB2  754   1.778   3.588  -0.641
   50SER     OG  755   1.753   3.393  -0.646
   50SER     HG  756   1.743   3.386  -0.547
   50SER      C  757   1.898   3.396  -0.894
   50SER      O  758   1.827   3.326  -0.970
   51THR      N  759   2.027   3.377  -0.873
   51THR      H  760   2.079   3.446  -0.824
   51THR     CA  761   2.097   3.256  -0.920
   51THR     HA  762   2.029   3.189  -0.951
   51THR     CB  763   2.190   3.291  -1.042
   51THR     HB  764   2.262   3.357  -1.019
   51THR    OG1  765   2.110   3.358  -1.141
   51THR    HG1  766   2.167   3.381  -1.220
   51THR    CG2  767   2.269   3.170  -1.095
   51THR   HG21  768   2.326   3.198  -1.172
   51THR   HG22  769   2.326   3.133  -1.022
   51THR   HG23  770   2.204   3.100  -1.126
   51THR      C  771   2.172   3.197  -0.800
   51THR      O  772   2.216   3.271  -0.712
   52ASP      N  773   2.171   3.065  -0.793
   52ASP      H  774   2.112   3.014  -0.855
   52ASP     CA  775   2.253   2.990  -0.696
   52ASP     HA  776   2.270   3.048  -0.617
   52ASP     CB  777   2.177   2.865  -0.655
   52ASP    HB1  778   2.165   2.806  -0.735
   52ASP    HB2  779   2.229   2.816  -0.585
   52ASP     CG  780   2.040   2.899  -0.600
   52ASP    OD1  781   2.022   2.993  -0.524
   52ASP    OD2  782   1.952   2.814  -0.622
   52ASP      C  783   2.384   2.949  -0.763
   52ASP      O  784   2.385   2.907  -0.881
   53TYR      N  785   2.492   2.973  -0.691
   53TYR      H  786   2.481   3.002  -0.595
   53TYR     CA  787   2.628   2.960  -0.745
   53TYR     HA  788   2.610   2.925  -0.837
   53TYR     CB  789   2.699   3.097  -0.749
   53TYR    HB1  790   2.693   3.139  -0.658
   53TYR    HB2  791   2.795   3.082  -0.772
   53TYR     CG  792   2.644   3.196  -0.849
   53TYR    CD1  793   2.684   3.200  -0.982
   53TYR    HD1  794   2.754   3.136  -1.014
   53TYR    CD2  795   2.551   3.291  -0.805
   53TYR    HD2  796   2.527   3.294  -0.708
   53TYR    CE1  797   2.629   3.292  -1.072
   53TYR    HE1  798   2.656   3.292  -1.168
   53TYR    CE2  799   2.491   3.380  -0.893
   53TYR    HE2  800   2.417   3.440  -0.862
   53TYR     CZ  801   2.536   3.385  -1.025
   53TYR     OH  802   2.486   3.480  -1.109
   53TYR     HH  803   2.421   3.538  -1.060
   53TYR      C  804   2.716   2.859  -0.671
   53TYR      O  805   2.729   2.861  -0.549
   54GLY      N  806   2.775   2.772  -0.749
   54GLY      H  807   2.742   2.766  -0.843
   54GLY     CA  808   2.885   2.683  -0.712
   54GLY    HA1  809   2.927   2.653  -0.798
   54GLY    HA2  810   2.950   2.739  -0.661
   54GLY      C  811   2.850   2.560  -0.629
   54GLY      O  812   2.734   2.516  -0.626
   55ILE      N  813   2.956   2.509  -0.568
   55ILE      H  814   3.043   2.558  -0.570
   55ILE     CA  815   2.945   2.379  -0.499
   55ILE     HA  816   2.905   2.318  -0.567
   55ILE     CB  817   3.089   2.334  -0.456
   55ILE     HB  818   3.161   2.348  -0.524
   55ILE    CG1  819   3.079   2.181  -0.432
   55ILE   HG11  820   3.036   2.167  -0.342
   55ILE   HG12  821   3.019   2.143  -0.503
   55ILE    CG2  822   3.140   2.421  -0.339
   55ILE   HG21  823   3.231   2.391  -0.312
   55ILE   HG22  824   3.143   2.517  -0.367
   55ILE   HG23  825   3.078   2.411  -0.261
   55ILE     CD  826   3.210   2.102  -0.434
   55ILE    HD1  827   3.191   2.005  -0.417
   55ILE    HD2  828   3.254   2.112  -0.523
   55ILE    HD3  829   3.271   2.137  -0.363
   55ILE      C  830   2.842   2.375  -0.387
   55ILE      O  831   2.777   2.270  -0.369
   56LEU      N  832   2.822   2.488  -0.324
   56LEU      H  833   2.878   2.568  -0.346
   56LEU     CA  834   2.717   2.500  -0.220
   56LEU     HA  835   2.678   2.409  -0.207
   56LEU     CB  836   2.782   2.542  -0.088
   56LEU    HB1  837   2.839   2.623  -0.105
   56LEU    HB2  838   2.708   2.567  -0.024
   56LEU     CG  839   2.869   2.435  -0.020
   56LEU     HG  840   2.941   2.399  -0.080
   56LEU    CD1  841   2.933   2.500   0.101
   56LEU   HD11  842   2.991   2.433   0.148
   56LEU   HD12  843   2.989   2.577   0.072
   56LEU   HD13  844   2.862   2.531   0.163
   56LEU    CD2  845   2.781   2.318   0.019
   56LEU   HD21  846   2.837   2.247   0.063
   56LEU   HD22  847   2.711   2.349   0.083
   56LEU   HD23  848   2.737   2.280  -0.062
   56LEU      C  849   2.598   2.584  -0.266
   56LEU      O  850   2.516   2.611  -0.177
   57GLN      N  851   2.586   2.610  -0.395
   57GLN      H  852   2.660   2.584  -0.457
   57GLN     CA  853   2.467   2.678  -0.447
   57GLN     HA  854   2.490   2.715  -0.537
   57GLN     CB  855   2.352   2.576  -0.455
   57GLN    HB1  856   2.348   2.525  -0.369
   57GLN    HB2  857   2.266   2.625  -0.469
   57GLN     CG  858   2.373   2.479  -0.570
   57GLN    HG1  859   2.463   2.436  -0.559
   57GLN    HG2  860   2.302   2.409  -0.566
   57GLN     CD  861   2.368   2.544  -0.707
   57GLN    OE1  862   2.257   2.560  -0.759
   57GLN    NE2  863   2.481   2.580  -0.765
   57GLN   HE21  864   2.569   2.565  -0.719
   57GLN   HE22  865   2.479   2.623  -0.855
   57GLN      C  866   2.428   2.794  -0.356
   57GLN      O  867   2.312   2.803  -0.309
   58ILE      N  868   2.516   2.891  -0.343
   58ILE      H  869   2.605   2.881  -0.389
   58ILE     CA  870   2.493   3.012  -0.265
   58ILE     HA  871   2.433   2.986  -0.189
   58ILE     CB  872   2.630   3.066  -0.213
   58ILE     HB  873   2.700   3.068  -0.285
   58ILE    CG1  874   2.675   2.972  -0.098
   58ILE   HG11  875   2.620   2.991  -0.017
   58ILE   HG12  876   2.662   2.877  -0.127
   58ILE    CG2  877   2.618   3.214  -0.169
   58ILE   HG21  878   2.707   3.246  -0.137
   58ILE   HG22  879   2.588   3.269  -0.247
   58ILE   HG23  880   2.551   3.221  -0.096
   58ILE     CD  881   2.825   2.995  -0.064
   58ILE    HD1  882   2.852   2.934   0.010
   58ILE    HD2  883   2.881   2.977  -0.145
   58ILE    HD3  884   2.838   3.090  -0.035
   58ILE      C  885   2.420   3.116  -0.350
   58ILE      O  886   2.455   3.141  -0.467
   59ASN      N  887   2.315   3.167  -0.290
   59ASN      H  888   2.301   3.148  -0.193
   59ASN     CA  889   2.215   3.251  -0.359
   59ASN     HA  890   2.210   3.219  -0.454
   59ASN     CB  891   2.080   3.231  -0.288
   59ASN    HB1  892   2.061   3.133  -0.284
   59ASN    HB2  893   2.087   3.268  -0.196
   59ASN     CG  894   1.965   3.299  -0.359
   59ASN    OD1  895   1.946   3.417  -0.324
   59ASN    ND2  896   1.916   3.232  -0.461
   59ASN   HD21  897   1.954   3.144  -0.487
   59ASN   HD22  898   1.839   3.270  -0.513
   59ASN      C  899   2.255   3.397  -0.373
   59ASN      O  900   2.292   3.461  -0.274
   60SER      N  901   2.227   3.448  -0.494
   60SER      H  902   2.185   3.390  -0.564
   60SER     CA  903   2.257   3.591  -0.525
   60SER     HA  904   2.346   3.600  -0.480
   60SER     CB  905   2.264   3.614  -0.675
   60SER    HB1  906   2.297   3.707  -0.693
   60SER    HB2  907   2.327   3.548  -0.716
   60SER     OG  908   2.143   3.601  -0.744
   60SER     HG  909   2.159   3.618  -0.842
   60SER      C  910   2.169   3.699  -0.464
   60SER      O  911   2.205   3.818  -0.477
   61ARG      N  912   2.053   3.666  -0.414
   61ARG      H  913   2.020   3.572  -0.423
   61ARG     CA  914   1.969   3.765  -0.343
   61ARG     HA  915   1.969   3.843  -0.406
   61ARG     CB  916   1.827   3.720  -0.325
   61ARG    HB1  917   1.797   3.673  -0.409
   61ARG    HB2  918   1.824   3.655  -0.249
   61ARG     CG  919   1.732   3.835  -0.296
   61ARG    HG1  920   1.767   3.894  -0.224
   61ARG    HG2  921   1.714   3.889  -0.378
   61ARG     CD  922   1.606   3.766  -0.250
   61ARG    HD1  923   1.566   3.713  -0.326
   61ARG    HD2  924   1.627   3.704  -0.174
   61ARG     NE  925   1.510   3.865  -0.206
   61ARG     HE  926   1.541   3.955  -0.173
   61ARG     CZ  927   1.379   3.835  -0.211
   61ARG    NH1  928   1.344   3.726  -0.278
   61ARG   HH11  929   1.414   3.670  -0.323
   61ARG   HH12  930   1.248   3.700  -0.284
   61ARG    NH2  931   1.293   3.925  -0.165
   61ARG   HH21  932   1.325   4.012  -0.128
   61ARG   HH22  933   1.194   3.905  -0.167
   61ARG      C  934   2.028   3.811  -0.211
   61ARG      O  935   2.028   3.933  -0.188
   62TRP      N  936   2.077   3.720  -0.127
   62TRP      H  937   2.077   3.624  -0.155
   62TRP     CA  938   2.132   3.756   0.003
   62TRP     HA  939   2.095   3.849   0.013
   62TRP     CB  940   2.083   3.661   0.113
   62TRP    HB1  941   2.130   3.573   0.103
   62TRP    HB2  942   2.105   3.700   0.203
   62TRP     CG  943   1.936   3.636   0.110
   62TRP    CD1  944   1.872   3.525   0.064
   62TRP    HD1  945   1.917   3.440   0.037
   62TRP    CD2  946   1.833   3.730   0.143
   62TRP    NE1  947   1.736   3.546   0.061
   62TRP    HE1  948   1.668   3.480   0.028
   62TRP    CE2  949   1.709   3.670   0.110
   62TRP    CE3  950   1.833   3.858   0.197
   62TRP    HE3  951   1.919   3.904   0.219
   62TRP    CZ2  952   1.587   3.733   0.131
   62TRP    HZ2  953   1.501   3.687   0.110
   62TRP    CZ3  954   1.712   3.921   0.219
   62TRP    HZ3  955   1.710   4.011   0.262
   62TRP    CH2  956   1.591   3.861   0.181
   62TRP    HH2  957   1.505   3.912   0.192
   62TRP      C  958   2.285   3.764   0.010
   62TRP      O  959   2.332   3.840   0.097
   63TRP      N  960   2.354   3.673  -0.058
   63TRP      H  961   2.309   3.626  -0.134
   63TRP     CA  962   2.491   3.640  -0.028
   63TRP     HA  963   2.493   3.706   0.047
   63TRP     CB  964   2.507   3.492   0.011
   63TRP    HB1  965   2.501   3.436  -0.071
   63TRP    HB2  966   2.596   3.479   0.054
   63TRP     CG  967   2.404   3.443   0.107
   63TRP    CD1  968   2.296   3.362   0.078
   63TRP    HD1  969   2.273   3.328  -0.014
   63TRP    CD2  970   2.392   3.473   0.245
   63TRP    NE1  971   2.224   3.334   0.190
   63TRP    HE1  972   2.147   3.272   0.196
   63TRP    CE2  973   2.276   3.407   0.293
   63TRP    CE3  974   2.469   3.548   0.332
   63TRP    HE3  975   2.552   3.594   0.300
   63TRP    CZ2  976   2.239   3.413   0.428
   63TRP    HZ2  977   2.159   3.364   0.462
   63TRP    CZ3  978   2.430   3.559   0.465
   63TRP    HZ3  979   2.483   3.616   0.528
   63TRP    CH2  980   2.318   3.491   0.512
   63TRP    HH2  981   2.293   3.499   0.608
   63TRP      C  982   2.609   3.692  -0.105
   63TRP      O  983   2.714   3.718  -0.043
   64CYS      N  984   2.596   3.691  -0.235
   64CYS      H  985   2.512   3.653  -0.274
   64CYS     CA  986   2.698   3.743  -0.327
   64CYS     HA  987   2.766   3.794  -0.274
   64CYS     CB  988   2.764   3.626  -0.399
   64CYS    HB1  989   2.836   3.670  -0.453
   64CYS    HB2  990   2.805   3.574  -0.325
   64CYS     SG  991   2.656   3.523  -0.501
   64CYS      C  992   2.632   3.836  -0.429
   64CYS      O  993   2.510   3.831  -0.447
   65ASN      N  994   2.716   3.917  -0.491
   65ASN      H  995   2.813   3.912  -0.469
   65ASN     CA  996   2.670   4.013  -0.592
   65ASN     HA  997   2.571   4.020  -0.578
   65ASN     CB  998   2.738   4.149  -0.571
   65ASN    HB1  999   2.713   4.187  -0.482
   65ASN    HB2 1000   2.837   4.139  -0.576
   65ASN     CG 1001   2.691   4.242  -0.682
   65ASN    OD1 1002   2.574   4.256  -0.714
   65ASN    ND2 1003   2.791   4.294  -0.753
   65ASN   HD21 1004   2.886   4.270  -0.730
   65ASN   HD22 1005   2.773   4.356  -0.828
   65ASN      C 1006   2.698   3.965  -0.734
   65ASN      O 1007   2.813   3.932  -0.765
   66ASP      N 1008   2.592   3.948  -0.812
   66ASP      H 1009   2.500   3.957  -0.773
   66ASP     CA 1010   2.610   3.918  -0.955
   66ASP     HA 1011   2.709   3.909  -0.967
   66ASP     CB 1012   2.546   3.786  -0.989
   66ASP    HB1 1013   2.574   3.761  -1.082
   66ASP    HB2 1014   2.579   3.717  -0.925
   66ASP     CG 1015   2.395   3.790  -0.983
   66ASP    OD1 1016   2.329   3.890  -0.954
   66ASP    OD2 1017   2.345   3.677  -1.005
   66ASP      C 1018   2.566   4.032  -1.046
   66ASP      O 1019   2.572   4.014  -1.167
   67GLY      N 1020   2.523   4.141  -0.986
   67GLY      H 1021   2.519   4.141  -0.886
   67GLY     CA 1022   2.482   4.261  -1.058
   67GLY    HA1 1023   2.471   4.332  -0.989
   67GLY    HA2 1024   2.557   4.284  -1.119
   67GLY      C 1025   2.354   4.255  -1.140
   67GLY      O 1026   2.319   4.354  -1.206
   68ARG      N 1027   2.282   4.144  -1.135
   68ARG      H 1028   2.314   4.068  -1.079
   68ARG     CA 1029   2.156   4.131  -1.209
   68ARG     HA 1030   2.133   4.225  -1.235
   68ARG     CB 1031   2.175   4.045  -1.334
   68ARG    HB1 1032   2.088   4.040  -1.383
   68ARG    HB2 1033   2.244   4.087  -1.393
   68ARG     CG 1034   2.220   3.905  -1.295
   68ARG    HG1 1035   2.303   3.911  -1.240
   68ARG    HG2 1036   2.148   3.861  -1.241
   68ARG     CD 1037   2.248   3.819  -1.412
   68ARG    HD1 1038   2.252   3.875  -1.495
   68ARG    HD2 1039   2.335   3.771  -1.400
   68ARG     NE 1040   2.144   3.720  -1.428
   68ARG     HE 1041   2.166   3.631  -1.389
   68ARG     CZ 1042   2.024   3.726  -1.485
   68ARG    NH1 1043   1.950   3.831  -1.515
   68ARG   HH11 1044   1.984   3.923  -1.493
   68ARG   HH12 1045   1.861   3.819  -1.558
   68ARG    NH2 1046   1.990   3.613  -1.550
   68ARG   HH21 1047   2.052   3.535  -1.551
   68ARG   HH22 1048   1.901   3.607  -1.596
   68ARG      C 1049   2.042   4.076  -1.124
   68ARG      O 1050   1.939   4.038  -1.179
   69THR      N 1051   2.059   4.090  -0.995
   69THR      H 1052   2.142   4.135  -0.962
   69THR     CA 1053   1.961   4.041  -0.897
   69THR     HA 1054   1.893   3.995  -0.955
   69THR     CB 1055   2.021   3.938  -0.791
   69THR     HB 1056   2.091   3.975  -0.730
   69THR    OG1 1057   2.085   3.833  -0.872
   69THR    HG1 1058   2.125   3.765  -0.811
   69THR    CG2 1059   1.912   3.886  -0.696
   69THR   HG21 1060   1.953   3.822  -0.630
   69THR   HG22 1061   1.872   3.963  -0.646
   69THR   HG23 1062   1.841   3.839  -0.748
   69THR      C 1063   1.899   4.160  -0.822
   69THR      O 1064   1.968   4.224  -0.743
   70PRO      N 1065   1.769   4.174  -0.842
   70PRO     CA 1066   1.695   4.282  -0.773
   70PRO     HA 1067   1.736   4.373  -0.786
   70PRO     CB 1068   1.556   4.275  -0.833
   70PRO    HB1 1069   1.495   4.220  -0.776
   70PRO    HB2 1070   1.517   4.366  -0.845
   70PRO     CG 1071   1.576   4.209  -0.967
   70PRO    HG1 1072   1.492   4.162  -0.996
   70PRO    HG2 1073   1.601   4.277  -1.036
   70PRO     CD 1074   1.689   4.109  -0.946
   70PRO    HD1 1075   1.655   4.021  -0.915
   70PRO    HD2 1076   1.743   4.097  -1.029
   70PRO      C 1077   1.696   4.252  -0.624
   70PRO      O 1078   1.674   4.136  -0.589
   71GLY      N 1079   1.716   4.349  -0.540
   71GLY      H 1080   1.736   4.439  -0.579
   71GLY     CA 1081   1.714   4.338  -0.395
   71GLY    HA1 1082   1.706   4.431  -0.359
   71GLY    HA2 1083   1.631   4.287  -0.372
   71GLY      C 1084   1.833   4.271  -0.329
   71GLY      O 1085   1.826   4.226  -0.213
   72SER      N 1086   1.942   4.263  -0.402
   72SER      H 1087   1.940   4.304  -0.493
   72SER     CA 1088   2.066   4.198  -0.359
   72SER     HA 1089   2.050   4.101  -0.339
   72SER     CB 1090   2.166   4.200  -0.474
   72SER    HB1 1091   2.145   4.126  -0.538
   72SER    HB2 1092   2.160   4.288  -0.521
   72SER     OG 1093   2.302   4.183  -0.434
   72SER     HG 1094   2.360   4.186  -0.515
   72SER      C 1095   2.114   4.258  -0.228
   72SER      O 1096   2.105   4.382  -0.213
   73ARG      N 1097   2.165   4.177  -0.137
   73ARG      H 1098   2.161   4.079  -0.156
   73ARG     CA 1099   2.225   4.220  -0.011
   73ARG     HA 1100   2.203   4.317  -0.021
   73ARG     CB 1101   2.161   4.155   0.113
   73ARG    HB1 1102   2.161   4.056   0.100
   73ARG    HB2 1103   2.218   4.178   0.192
   73ARG     CG 1104   2.019   4.198   0.144
   73ARG    HG1 1105   1.966   4.207   0.059
   73ARG    HG2 1106   1.975   4.131   0.204
   73ARG     CD 1107   2.021   4.330   0.212
   73ARG    HD1 1108   2.083   4.324   0.291
   73ARG    HD2 1109   2.055   4.398   0.148
   73ARG     NE 1110   1.893   4.377   0.262
   73ARG     HE 1111   1.874   4.370   0.360
   73ARG     CZ 1112   1.798   4.430   0.182
   73ARG    NH1 1113   1.784   4.393   0.054
   73ARG   HH11 1114   1.845   4.325   0.015
   73ARG   HH12 1115   1.713   4.435  -0.002
   73ARG    NH2 1116   1.757   4.555   0.215
   73ARG   HH21 1117   1.797   4.601   0.293
   73ARG   HH22 1118   1.687   4.600   0.160
   73ARG      C 1119   2.377   4.206   0.003
   73ARG      O 1120   2.443   4.275   0.085
   74ASN      N 1121   2.435   4.114  -0.071
   74ASN      H 1122   2.376   4.061  -0.132
   74ASN     CA 1123   2.578   4.083  -0.069
   74ASN     HA 1124   2.587   3.993  -0.111
   74ASN     CB 1125   2.657   4.179  -0.159
   74ASN    HB1 1126   2.607   4.189  -0.245
   74ASN    HB2 1127   2.662   4.267  -0.113
   74ASN     CG 1128   2.798   4.133  -0.191
   74ASN    OD1 1129   2.832   4.017  -0.165
   74ASN    ND2 1130   2.884   4.219  -0.244
   74ASN   HD21 1131   2.855   4.313  -0.262
   74ASN   HD22 1132   2.977   4.190  -0.265
   74ASN      C 1133   2.632   4.072   0.073
   74ASN      O 1134   2.726   4.147   0.106
   75LEU      N 1135   2.572   3.986   0.154
   75LEU      H 1136   2.496   3.931   0.120
   75LEU     CA 1137   2.615   3.969   0.293
   75LEU     HA 1138   2.632   4.061   0.328
   75LEU     CB 1139   2.501   3.905   0.373
   75LEU    HB1 1140   2.468   3.825   0.323
   75LEU    HB2 1141   2.537   3.877   0.462
   75LEU     CG 1142   2.382   4.000   0.398
   75LEU     HG 1143   2.362   4.052   0.315
   75LEU    CD1 1144   2.257   3.919   0.434
   75LEU   HD11 1145   2.181   3.982   0.449
   75LEU   HD12 1146   2.235   3.857   0.358
   75LEU   HD13 1147   2.275   3.866   0.517
   75LEU    CD2 1148   2.416   4.097   0.511
   75LEU   HD21 1149   2.338   4.158   0.527
   75LEU   HD22 1150   2.435   4.045   0.594
   75LEU   HD23 1151   2.496   4.151   0.486
   75LEU      C 1152   2.752   3.901   0.308
   75LEU      O 1153   2.817   3.920   0.414
   76CYS      N 1154   2.797   3.831   0.206
   76CYS      H 1155   2.741   3.821   0.124
   76CYS     CA 1156   2.930   3.768   0.211
   76CYS     HA 1157   2.941   3.754   0.309
   76CYS     CB 1158   2.940   3.630   0.148
   76CYS    HB1 1159   2.900   3.643   0.057
   76CYS    HB2 1160   3.038   3.615   0.139
   76CYS     SG 1161   2.859   3.496   0.236
   76CYS      C 1162   3.039   3.860   0.159
   76CYS      O 1163   3.157   3.823   0.157
   77ASN      N 1164   2.996   3.968   0.097
   77ASN      H 1165   2.898   3.980   0.089
   77ASN     CA 1166   3.083   4.073   0.040
   77ASN     HA 1167   3.022   4.138  -0.005
   77ASN     CB 1168   3.159   4.149   0.148
   77ASN    HB1 1169   3.097   4.167   0.225
   77ASN    HB2 1170   3.236   4.093   0.180
   77ASN     CG 1171   3.213   4.281   0.096
   77ASN    OD1 1172   3.135   4.359   0.040
   77ASN    ND2 1173   3.343   4.301   0.105
   77ASN   HD21 1174   3.402   4.231   0.145
   77ASN   HD22 1175   3.383   4.387   0.071
   77ASN      C 1176   3.171   4.016  -0.070
   77ASN      O 1177   3.295   4.033  -0.069
   78ILE      N 1178   3.115   3.941  -0.162
   78ILE      H 1179   3.016   3.925  -0.157
   78ILE     CA 1180   3.190   3.878  -0.271
   78ILE     HA 1181   3.274   3.932  -0.280
   78ILE     CB 1182   3.218   3.726  -0.238
   78ILE     HB 1183   3.244   3.675  -0.321
   78ILE    CG1 1184   3.088   3.664  -0.185
   78ILE   HG11 1185   3.064   3.712  -0.101
   78ILE   HG12 1186   3.017   3.679  -0.254
   78ILE    CG2 1187   3.344   3.700  -0.152
   78ILE   HG21 1188   3.354   3.602  -0.136
   78ILE   HG22 1189   3.424   3.735  -0.200
   78ILE   HG23 1190   3.334   3.748  -0.065
   78ILE     CD 1191   3.094   3.512  -0.155
   78ILE    HD1 1192   3.005   3.482  -0.121
   78ILE    HD2 1193   3.116   3.462  -0.238
   78ILE    HD3 1194   3.164   3.494  -0.085
   78ILE      C 1195   3.110   3.885  -0.401
   78ILE      O 1196   2.986   3.869  -0.397
   79PRO      N 1197   3.183   3.879  -0.511
   79PRO     CA 1198   3.119   3.863  -0.642
   79PRO     HA 1199   3.041   3.923  -0.658
   79PRO     CB 1200   3.226   3.897  -0.744
   79PRO    HB1 1201   3.230   3.826  -0.815
   79PRO    HB2 1202   3.207   3.985  -0.787
   79PRO     CG 1203   3.355   3.903  -0.671
   79PRO    HG1 1204   3.411   3.824  -0.696
   79PRO    HG2 1205   3.404   3.987  -0.696
   79PRO     CD 1206   3.328   3.902  -0.521
   79PRO    HD1 1207   3.377   3.829  -0.476
   79PRO    HD2 1208   3.352   3.990  -0.480
   79PRO      C 1209   3.079   3.715  -0.645
   79PRO      O 1210   3.158   3.627  -0.600
   80CYS      N 1211   2.963   3.691  -0.703
   80CYS      H 1212   2.906   3.767  -0.734
   80CYS     CA 1213   2.917   3.552  -0.724
   80CYS     HA 1214   2.914   3.520  -0.629
   80CYS     CB 1215   2.775   3.534  -0.775
   80CYS    HB1 1216   2.778   3.569  -0.868
   80CYS    HB2 1217   2.763   3.435  -0.777
   80CYS     SG 1218   2.647   3.616  -0.676
   80CYS      C 1219   3.015   3.472  -0.807
   80CYS      O 1220   3.021   3.348  -0.788
   81SER      N 1221   3.077   3.529  -0.908
   81SER      H 1222   3.053   3.624  -0.928
   81SER     CA 1223   3.178   3.467  -0.993
   81SER     HA 1224   3.124   3.398  -1.041
   81SER     CB 1225   3.238   3.564  -1.095
   81SER    HB1 1226   3.306   3.519  -1.153
   81SER    HB2 1227   3.167   3.606  -1.153
   81SER     OG 1228   3.303   3.668  -1.023
   81SER     HG 1229   3.344   3.733  -1.088
   81SER      C 1230   3.291   3.403  -0.911
   81SER      O 1231   3.334   3.294  -0.956
   82ALA      N 1232   3.323   3.457  -0.795
   82ALA      H 1233   3.276   3.540  -0.764
   82ALA     CA 1234   3.427   3.396  -0.711
   82ALA     HA 1235   3.504   3.380  -0.773
   82ALA     CB 1236   3.472   3.493  -0.602
   82ALA    HB1 1237   3.543   3.450  -0.546
   82ALA    HB2 1238   3.509   3.576  -0.644
   82ALA    HB3 1239   3.394   3.517  -0.544
   82ALA      C 1240   3.387   3.260  -0.654
   82ALA      O 1241   3.470   3.180  -0.608
   83LEU      N 1242   3.257   3.234  -0.652
   83LEU      H 1243   3.195   3.305  -0.686
   83LEU     CA 1244   3.197   3.109  -0.604
   83LEU     HA 1245   3.254   3.072  -0.531
   83LEU     CB 1246   3.062   3.142  -0.543
   83LEU    HB1 1247   3.006   3.182  -0.616
   83LEU    HB2 1248   3.021   3.056  -0.514
   83LEU     CG 1249   3.051   3.236  -0.424
   83LEU     HG 1250   3.093   3.322  -0.454
   83LEU    CD1 1251   2.904   3.257  -0.386
   83LEU   HD11 1252   2.899   3.319  -0.307
   83LEU   HD12 1253   2.854   3.297  -0.463
   83LEU   HD13 1254   2.863   3.169  -0.361
   83LEU    CD2 1255   3.128   3.187  -0.302
   83LEU   HD21 1256   3.117   3.253  -0.227
   83LEU   HD22 1257   3.092   3.098  -0.274
   83LEU   HD23 1258   3.225   3.178  -0.325
   83LEU      C 1259   3.206   2.996  -0.705
   83LEU      O 1260   3.167   2.882  -0.674
   84LEU      N 1261   3.247   3.027  -0.827
   84LEU      H 1262   3.270   3.122  -0.846
   84LEU     CA 1263   3.261   2.930  -0.935
   84LEU     HA 1264   3.213   2.848  -0.902
   84LEU     CB 1265   3.191   2.979  -1.061
   84LEU    HB1 1266   3.242   3.060  -1.092
   84LEU    HB2 1267   3.200   2.907  -1.130
   84LEU     CG 1268   3.045   3.018  -1.057
   84LEU     HG 1269   3.033   3.085  -0.984
   84LEU    CD1 1270   3.001   3.077  -1.192
   84LEU   HD11 1271   2.905   3.102  -1.187
   84LEU   HD12 1272   3.056   3.158  -1.212
   84LEU   HD13 1273   3.015   3.009  -1.264
   84LEU    CD2 1274   2.960   2.894  -1.033
   84LEU   HD21 1275   2.863   2.920  -1.030
   84LEU   HD22 1276   2.975   2.829  -1.107
   84LEU   HD23 1277   2.986   2.853  -0.946
   84LEU      C 1278   3.405   2.884  -0.957
   84LEU      O 1279   3.433   2.824  -1.062
   85SER      N 1280   3.494   2.920  -0.868
   85SER      H 1281   3.466   2.980  -0.793
   85SER     CA 1282   3.634   2.875  -0.873
   85SER     HA 1283   3.667   2.898  -0.964
   85SER     CB 1284   3.711   2.948  -0.763
   85SER    HB1 1285   3.697   3.047  -0.768
   85SER    HB2 1286   3.685   2.915  -0.672
   85SER     OG 1287   3.848   2.921  -0.783
   85SER     HG 1288   3.902   2.968  -0.713
   85SER      C 1289   3.647   2.724  -0.850
   85SER      O 1290   3.576   2.664  -0.768
   86SER      N 1291   3.762   2.674  -0.894
   86SER      H 1292   3.824   2.733  -0.946
   86SER     CA 1293   3.801   2.534  -0.870
   86SER     HA 1294   3.720   2.480  -0.890
   86SER     CB 1295   3.911   2.487  -0.965
   86SER    HB1 1296   3.963   2.563  -1.003
   86SER    HB2 1297   3.973   2.422  -0.921
   86SER     OG 1298   3.840   2.421  -1.069
   86SER     HG 1299   3.905   2.387  -1.137
   86SER      C 1300   3.839   2.515  -0.723
   86SER      O 1301   3.831   2.405  -0.667
   87ASP      N 1302   3.885   2.624  -0.667
   87ASP      H 1303   3.890   2.706  -0.725
   87ASP     CA 1304   3.928   2.639  -0.527
   87ASP     HA 1305   3.976   2.558  -0.494
   87ASP     CB 1306   4.022   2.761  -0.521
   87ASP    HB1 1307   4.101   2.740  -0.579
   87ASP    HB2 1308   3.973   2.839  -0.559
   87ASP     CG 1309   4.076   2.804  -0.387
   87ASP    OD1 1310   4.034   2.770  -0.274
   87ASP    OD2 1311   4.179   2.880  -0.393
   87ASP      C 1312   3.800   2.666  -0.447
   87ASP      O 1313   3.749   2.776  -0.471
   88ILE      N 1314   3.773   2.585  -0.346
   88ILE      H 1315   3.834   2.509  -0.324
   88ILE     CA 1316   3.651   2.609  -0.266
   88ILE     HA 1317   3.593   2.650  -0.335
   88ILE     CB 1318   3.599   2.474  -0.205
   88ILE     HB 1319   3.514   2.488  -0.154
   88ILE    CG1 1320   3.692   2.420  -0.093
   88ILE   HG11 1321   3.767   2.373  -0.139
   88ILE   HG12 1322   3.727   2.500  -0.045
   88ILE    CG2 1323   3.559   2.374  -0.316
   88ILE   HG21 1324   3.526   2.289  -0.275
   88ILE   HG22 1325   3.486   2.415  -0.372
   88ILE   HG23 1326   3.638   2.355  -0.374
   88ILE     CD 1327   3.636   2.323   0.014
   88ILE    HD1 1328   3.709   2.298   0.078
   88ILE    HD2 1329   3.562   2.367   0.064
   88ILE    HD3 1330   3.602   2.240  -0.031
   88ILE      C 1331   3.658   2.714  -0.156
   88ILE      O 1332   3.560   2.731  -0.080
   89THR      N 1333   3.774   2.779  -0.137
   89THR      H 1334   3.851   2.758  -0.197
   89THR     CA 1335   3.791   2.877  -0.031
   89THR     HA 1336   3.791   2.815   0.048
   89THR     CB 1337   3.927   2.959  -0.042
   89THR     HB 1338   3.935   3.016  -0.124
   89THR    OG1 1339   4.034   2.859  -0.051
   89THR    HG1 1340   4.122   2.906  -0.059
   89THR    CG2 1341   3.942   3.055   0.077
   89THR   HG21 1342   4.028   3.106   0.068
   89THR   HG22 1343   3.865   3.119   0.078
   89THR   HG23 1344   3.943   3.003   0.162
   89THR      C 1345   3.674   2.976  -0.016
   89THR      O 1346   3.634   2.998   0.100
   90ALA      N 1347   3.651   3.048  -0.124
   90ALA      H 1348   3.703   3.030  -0.207
   90ALA     CA 1349   3.548   3.155  -0.124
   90ALA     HA 1350   3.581   3.224  -0.059
   90ALA     CB 1351   3.537   3.221  -0.262
   90ALA    HB1 1352   3.467   3.293  -0.259
   90ALA    HB2 1353   3.625   3.261  -0.287
   90ALA    HB3 1354   3.511   3.152  -0.330
   90ALA      C 1355   3.412   3.107  -0.073
   90ALA      O 1356   3.337   3.167   0.007
   91SER      N 1357   3.375   2.992  -0.130
   91SER      H 1358   3.437   2.950  -0.196
   91SER     CA 1359   3.249   2.922  -0.102
   91SER     HA 1360   3.178   2.987  -0.126
   91SER     CB 1361   3.228   2.803  -0.192
   91SER    HB1 1362   3.310   2.746  -0.191
   91SER    HB2 1363   3.150   2.750  -0.159
   91SER     OG 1364   3.202   2.833  -0.326
   91SER     HG 1365   3.189   2.749  -0.377
   91SER      C 1366   3.243   2.882   0.047
   91SER      O 1367   3.141   2.906   0.111
   92VAL      N 1368   3.350   2.821   0.095
   92VAL      H 1369   3.426   2.800   0.034
   92VAL     CA 1370   3.359   2.785   0.238
   92VAL     HA 1371   3.281   2.726   0.258
   92VAL     CB 1372   3.489   2.704   0.265
   92VAL     HB 1373   3.570   2.746   0.224
   92VAL    CG1 1374   3.513   2.699   0.415
   92VAL   HG11 1375   3.596   2.647   0.434
   92VAL   HG12 1376   3.522   2.792   0.450
   92VAL   HG13 1377   3.435   2.654   0.460
   92VAL    CG2 1378   3.478   2.567   0.201
   92VAL   HG21 1379   3.561   2.515   0.219
   92VAL   HG22 1380   3.399   2.519   0.240
   92VAL   HG23 1381   3.465   2.577   0.103
   92VAL      C 1382   3.348   2.911   0.326
   92VAL      O 1383   3.272   2.902   0.424
   93ASN      N 1384   3.420   3.016   0.291
   93ASN      H 1385   3.478   3.011   0.210
   93ASN     CA 1386   3.416   3.141   0.368
   93ASN     HA 1387   3.446   3.106   0.457
   93ASN     CB 1388   3.517   3.247   0.325
   93ASN    HB1 1389   3.513   3.257   0.225
   93ASN    HB2 1390   3.494   3.334   0.368
   93ASN     CG 1391   3.658   3.208   0.364
   93ASN    OD1 1392   3.755   3.267   0.312
   93ASN    ND2 1393   3.671   3.119   0.463
   93ASN   HD21 1394   3.590   3.081   0.507
   93ASN   HD22 1395   3.762   3.090   0.493
   93ASN      C 1396   3.275   3.203   0.380
   93ASN      O 1397   3.236   3.239   0.491
   94CYS      N 1398   3.210   3.200   0.267
   94CYS      H 1399   3.254   3.166   0.184
   94CYS     CA 1400   3.069   3.245   0.263
   94CYS     HA 1401   3.063   3.332   0.312
   94CYS     CB 1402   3.029   3.270   0.119
   94CYS    HB1 1403   3.100   3.331   0.082
   94CYS    HB2 1404   3.035   3.181   0.074
   94CYS     SG 1405   2.864   3.343   0.105
   94CYS      C 1406   2.978   3.153   0.342
   94CYS      O 1407   2.897   3.203   0.424
   95ALA      N 1408   2.994   3.023   0.326
   95ALA      H 1409   3.065   2.991   0.263
   95ALA     CA 1410   2.913   2.923   0.397
   95ALA     HA 1411   2.822   2.947   0.364
   95ALA     CB 1412   2.950   2.779   0.361
   95ALA    HB1 1413   2.891   2.717   0.412
   95ALA    HB2 1414   2.936   2.765   0.263
   95ALA    HB3 1415   3.045   2.762   0.385
   95ALA      C 1416   2.924   2.933   0.549
   95ALA      O 1417   2.822   2.918   0.618
   96LYS      N 1418   3.042   2.963   0.599
   96LYS      H 1419   3.121   2.966   0.537
   96LYS     CA 1420   3.063   2.991   0.742
   96LYS     HA 1421   3.030   2.908   0.786
   96LYS     CB 1422   3.210   3.011   0.777
   96LYS    HB1 1423   3.250   3.077   0.713
   96LYS    HB2 1424   3.216   3.047   0.871
   96LYS     CG 1425   3.287   2.879   0.770
   96LYS    HG1 1426   3.256   2.817   0.842
   96LYS    HG2 1427   3.272   2.837   0.681
   96LYS     CD 1428   3.436   2.907   0.788
   96LYS    HD1 1429   3.467   2.963   0.711
   96LYS    HD2 1430   3.448   2.958   0.873
   96LYS     CE 1431   3.520   2.782   0.794
   96LYS    HE1 1432   3.490   2.723   0.869
   96LYS    HE2 1433   3.514   2.731   0.708
   96LYS     NZ 1434   3.661   2.824   0.817
   96LYS    HZ1 1435   3.720   2.744   0.821
   96LYS    HZ2 1436   3.691   2.883   0.742
   96LYS    HZ3 1437   3.667   2.875   0.903
   96LYS      C 1438   2.980   3.112   0.791
   96LYS      O 1439   2.930   3.101   0.903
   97LYS      N 1440   2.966   3.210   0.705
   97LYS      H 1441   3.013   3.206   0.617
   97LYS     CA 1442   2.881   3.326   0.738
   97LYS     HA 1443   2.908   3.351   0.831
   97LYS     CB 1444   2.909   3.446   0.647
   97LYS    HB1 1445   2.889   3.419   0.553
   97LYS    HB2 1446   2.849   3.521   0.674
   97LYS     CG 1447   3.054   3.493   0.656
   97LYS    HG1 1448   3.072   3.523   0.750
   97LYS    HG2 1449   3.114   3.416   0.634
   97LYS     CD 1450   3.084   3.607   0.561
   97LYS    HD1 1451   3.048   3.585   0.470
   97LYS    HD2 1452   3.041   3.691   0.595
   97LYS     CE 1453   3.234   3.629   0.551
   97LYS    HE1 1454   3.273   3.641   0.642
   97LYS    HE2 1455   3.277   3.551   0.506
   97LYS     NZ 1456   3.257   3.752   0.471
   97LYS    HZ1 1457   3.355   3.769   0.463
   97LYS    HZ2 1458   3.217   3.741   0.380
   97LYS    HZ3 1459   3.213   3.830   0.516
   97LYS      C 1460   2.733   3.290   0.739
   97LYS      O 1461   2.657   3.332   0.827
   98ILE      N 1462   2.690   3.213   0.642
   98ILE      H 1463   2.756   3.181   0.574
   98ILE     CA 1464   2.552   3.169   0.627
   98ILE     HA 1465   2.499   3.254   0.629
   98ILE     CB 1466   2.531   3.100   0.490
   98ILE     HB 1467   2.596   3.025   0.482
   98ILE    CG1 1468   2.564   3.191   0.370
   98ILE   HG11 1469   2.498   3.265   0.369
   98ILE   HG12 1470   2.656   3.229   0.385
   98ILE    CG2 1471   2.389   3.039   0.482
   98ILE   HG21 1472   2.376   2.994   0.393
   98ILE   HG22 1473   2.377   2.971   0.555
   98ILE   HG23 1474   2.321   3.111   0.492
   98ILE     CD 1475   2.562   3.120   0.232
   98ILE    HD1 1476   2.585   3.186   0.161
   98ILE    HD2 1477   2.629   3.046   0.232
   98ILE    HD3 1478   2.471   3.083   0.215
   98ILE      C 1479   2.503   3.087   0.745
   98ILE      O 1480   2.406   3.125   0.813
   99VAL      N 1481   2.588   2.997   0.791
   99VAL      H 1482   2.680   2.993   0.754
   99VAL     CA 1483   2.549   2.901   0.896
   99VAL     HA 1484   2.455   2.870   0.879
   99VAL     CB 1485   2.640   2.777   0.886
   99VAL     HB 1486   2.644   2.747   0.791
   99VAL    CG1 1487   2.781   2.814   0.928
   99VAL   HG11 1488   2.840   2.733   0.921
   99VAL   HG12 1489   2.816   2.885   0.868
   99VAL   HG13 1490   2.780   2.847   1.022
   99VAL    CG2 1491   2.583   2.659   0.963
   99VAL   HG21 1492   2.645   2.581   0.955
   99VAL   HG22 1493   2.574   2.684   1.060
   99VAL   HG23 1494   2.494   2.635   0.926
   99VAL      C 1495   2.543   2.970   1.032
   99VAL      O 1496   2.474   2.921   1.123
  100SER      N 1497   2.621   3.075   1.041
  100SER      H 1498   2.674   3.103   0.962
  100SER     CA 1499   2.630   3.153   1.165
  100SER     HA 1500   2.623   3.090   1.243
  100SER     CB 1501   2.765   3.219   1.172
  100SER    HB1 1502   2.780   3.274   1.090
  100SER    HB2 1503   2.769   3.278   1.253
  100SER     OG 1504   2.871   3.126   1.182
  100SER     HG 1505   2.958   3.176   1.186
  100SER      C 1506   2.512   3.250   1.176
  100SER      O 1507   2.500   3.313   1.282
  101ASP      N 1508   2.431   3.260   1.075
  101ASP      H 1509   2.449   3.201   0.997
  101ASP     CA 1510   2.316   3.349   1.065
  101ASP     HA 1511   2.357   3.428   1.112
  101ASP     CB 1512   2.281   3.385   0.921
  101ASP    HB1 1513   2.360   3.365   0.863
  101ASP    HB2 1514   2.203   3.329   0.892
  101ASP     CG 1515   2.243   3.532   0.901
  101ASP    OD1 1516   2.325   3.622   0.927
  101ASP    OD2 1517   2.128   3.552   0.855
  101ASP      C 1518   2.192   3.318   1.148
  101ASP      O 1519   2.113   3.414   1.168
  102GLY      N 1520   2.172   3.194   1.189
  102GLY      H 1521   2.231   3.120   1.156
  102GLY     CA 1522   2.062   3.166   1.282
  102GLY    HA1 1523   2.102   3.155   1.373
  102GLY    HA2 1524   2.001   3.245   1.282
  102GLY      C 1525   1.981   3.041   1.250
  102GLY      O 1526   1.919   2.990   1.346
  103ASN      N 1527   1.980   3.000   1.124
  103ASN      H 1528   2.030   3.053   1.055
  103ASN     CA 1529   1.908   2.880   1.085
  103ASN     HA 1530   1.857   2.856   1.167
  103ASN     CB 1531   1.798   2.905   0.982
  103ASN    HB1 1532   1.774   3.002   0.984
  103ASN    HB2 1533   1.833   2.881   0.892
  103ASN     CG 1534   1.671   2.825   1.006
  103ASN    OD1 1535   1.651   2.758   1.110
  103ASN    ND2 1536   1.567   2.843   0.924
  103ASN   HD21 1537   1.574   2.908   0.849
  103ASN   HD22 1538   1.483   2.791   0.938
  103ASN      C 1539   1.999   2.760   1.060
  103ASN      O 1540   1.947   2.658   1.012
  104GLY      N 1541   2.124   2.771   1.100
  104GLY      H 1542   2.156   2.857   1.140
  104GLY     CA 1543   2.218   2.657   1.086
  104GLY    HA1 1544   2.309   2.685   1.114
  104GLY    HA2 1545   2.187   2.582   1.144
  104GLY      C 1546   2.217   2.614   0.939
  104GLY      O 1547   2.215   2.704   0.854
  105MET      N 1548   2.218   2.485   0.911
  105MET      H 1549   2.213   2.418   0.986
  105MET     CA 1550   2.228   2.437   0.772
  105MET     HA 1551   2.281   2.506   0.724
  105MET     CB 1552   2.304   2.305   0.763
  105MET    HB1 1553   2.267   2.242   0.832
  105MET    HB2 1554   2.290   2.266   0.672
  105MET     CG 1555   2.452   2.322   0.787
  105MET    HG1 1556   2.480   2.398   0.728
  105MET    HG2 1557   2.461   2.349   0.883
  105MET     SD 1558   2.538   2.166   0.749
  105MET     CE 1559   2.537   2.171   0.570
  105MET    HE1 1560   2.582   2.089   0.535
  105MET    HE2 1561   2.442   2.173   0.538
  105MET    HE3 1562   2.586   2.252   0.539
  105MET      C 1563   2.092   2.431   0.706
  105MET      O 1564   2.090   2.392   0.587
  106ASN      N 1565   1.990   2.484   0.774
  106ASN      H 1566   2.003   2.519   0.866
  106ASN     CA 1567   1.856   2.490   0.710
  106ASN     HA 1568   1.838   2.397   0.677
  106ASN     CB 1569   1.742   2.515   0.808
  106ASN    HB1 1570   1.765   2.594   0.866
  106ASN    HB2 1571   1.658   2.534   0.758
  106ASN     CG 1572   1.721   2.394   0.897
  106ASN    OD1 1573   1.684   2.287   0.844
  106ASN    ND2 1574   1.754   2.405   1.026
  106ASN   HD21 1575   1.792   2.491   1.060
  106ASN   HD22 1576   1.742   2.327   1.087
  106ASN      C 1577   1.857   2.583   0.589
  106ASN      O 1578   1.768   2.575   0.502
  107ALA      N 1579   1.962   2.665   0.580
  107ALA      H 1580   2.028   2.667   0.655
  107ALA     CA 1581   1.982   2.751   0.463
  107ALA     HA 1582   1.898   2.805   0.456
  107ALA     CB 1583   2.106   2.837   0.488
  107ALA    HB1 1584   2.121   2.897   0.409
  107ALA    HB2 1585   2.092   2.893   0.570
  107ALA    HB3 1586   2.186   2.778   0.501
  107ALA      C 1587   2.001   2.674   0.333
  107ALA      O 1588   1.973   2.729   0.226
  108TRP      N 1589   2.037   2.546   0.343
  108TRP      H 1590   2.054   2.507   0.434
  108TRP     CA 1591   2.053   2.462   0.224
  108TRP     HA 1592   2.058   2.523   0.145
  108TRP     CB 1593   2.184   2.383   0.234
  108TRP    HB1 1594   2.195   2.346   0.326
  108TRP    HB2 1595   2.183   2.307   0.168
  108TRP     CG 1596   2.300   2.474   0.203
  108TRP    CD1 1597   2.336   2.523   0.080
  108TRP    HD1 1598   2.292   2.500  -0.007
  108TRP    CD2 1599   2.380   2.544   0.299
  108TRP    NE1 1600   2.441   2.610   0.095
  108TRP    HE1 1601   2.489   2.656   0.020
  108TRP    CE2 1602   2.471   2.624   0.227
  108TRP    CE3 1603   2.383   2.543   0.438
  108TRP    HE3 1604   2.319   2.487   0.490
  108TRP    CZ2 1605   2.568   2.698   0.292
  108TRP    HZ2 1606   2.635   2.752   0.240
  108TRP    CZ3 1607   2.477   2.620   0.503
  108TRP    HZ3 1608   2.480   2.622   0.603
  108TRP    CH2 1609   2.569   2.696   0.430
  108TRP    HH2 1610   2.637   2.750   0.479
  108TRP      C 1611   1.932   2.369   0.211
  108TRP      O 1612   1.924   2.282   0.299
  109VAL      N 1613   1.849   2.392   0.110
  109VAL      H 1614   1.868   2.463   0.042
  109VAL     CA 1615   1.727   2.310   0.102
  109VAL     HA 1616   1.687   2.318   0.194
  109VAL     CB 1617   1.615   2.366   0.014
  109VAL     HB 1618   1.590   2.454   0.056
  109VAL    CG1 1619   1.661   2.391  -0.128
  109VAL   HG11 1620   1.585   2.427  -0.182
  109VAL   HG12 1621   1.736   2.456  -0.128
  109VAL   HG13 1622   1.691   2.304  -0.169
  109VAL    CG2 1623   1.490   2.278   0.014
  109VAL   HG21 1624   1.421   2.320  -0.045
  109VAL   HG22 1625   1.514   2.188  -0.021
  109VAL   HG23 1626   1.454   2.270   0.107
  109VAL      C 1627   1.757   2.161   0.088
  109VAL      O 1628   1.692   2.081   0.159
  110ALA      N 1629   1.856   2.131   0.007
  110ALA      H 1630   1.907   2.206  -0.035
  110ALA     CA 1631   1.897   1.993  -0.024
  110ALA     HA 1632   1.812   1.949  -0.052
  110ALA     CB 1633   1.986   1.978  -0.146
  110ALA    HB1 1634   2.008   1.881  -0.158
  110ALA    HB2 1635   1.938   2.012  -0.226
  110ALA    HB3 1636   2.070   2.030  -0.132
  110ALA      C 1637   1.950   1.924   0.101
  110ALA      O 1638   1.920   1.805   0.117
  111TRP      N 1639   2.012   1.998   0.189
  111TRP      H 1640   2.031   2.094   0.166
  111TRP     CA 1641   2.055   1.950   0.320
  111TRP     HA 1642   2.111   1.869   0.300
  111TRP     CB 1643   2.149   2.045   0.393
  111TRP    HB1 1644   2.232   2.058   0.339
  111TRP    HB2 1645   2.103   2.133   0.406
  111TRP     CG 1646   2.186   1.990   0.525
  111TRP    CD1 1647   2.286   1.898   0.549
  111TRP    HD1 1648   2.349   1.863   0.479
  111TRP    CD2 1649   2.120   2.009   0.650
  111TRP    NE1 1650   2.285   1.859   0.681
  111TRP    HE1 1651   2.350   1.796   0.724
  111TRP    CE2 1652   2.180   1.922   0.743
  111TRP    CE3 1653   2.018   2.096   0.691
  111TRP    HE3 1654   1.973   2.156   0.625
  111TRP    CZ2 1655   2.149   1.928   0.878
  111TRP    HZ2 1656   2.201   1.876   0.946
  111TRP    CZ3 1657   1.982   2.095   0.824
  111TRP    HZ3 1658   1.909   2.157   0.855
  111TRP    CH2 1659   2.044   2.011   0.916
  111TRP    HH2 1660   2.013   2.010   1.011
  111TRP      C 1661   1.934   1.908   0.405
  111TRP      O 1662   1.928   1.799   0.464
  112ARG      N 1663   1.844   2.004   0.423
  112ARG      H 1664   1.862   2.094   0.385
  112ARG     CA 1665   1.719   1.983   0.495
  112ARG     HA 1666   1.750   1.973   0.590
  112ARG     CB 1667   1.621   2.099   0.494
  112ARG    HB1 1668   1.573   2.093   0.407
  112ARG    HB2 1669   1.557   2.081   0.569
  112ARG     CG 1670   1.659   2.244   0.509
  112ARG    HG1 1671   1.711   2.256   0.594
  112ARG    HG2 1672   1.716   2.271   0.431
  112ARG     CD 1673   1.537   2.330   0.513
  112ARG    HD1 1674   1.468   2.285   0.570
  112ARG    HD2 1675   1.560   2.418   0.554
  112ARG     NE 1676   1.478   2.355   0.384
  112ARG     HE 1677   1.430   2.278   0.341
  112ARG     CZ 1678   1.479   2.470   0.314
  112ARG    NH1 1679   1.560   2.572   0.338
  112ARG   HH11 1680   1.626   2.567   0.413
  112ARG   HH12 1681   1.554   2.654   0.282
  112ARG    NH2 1682   1.372   2.501   0.240
  112ARG   HH21 1683   1.293   2.439   0.237
  112ARG   HH22 1684   1.371   2.586   0.187
  112ARG      C 1685   1.647   1.859   0.439
  112ARG      O 1686   1.600   1.779   0.522
  113ASN      N 1687   1.631   1.852   0.307
  113ASN      H 1688   1.676   1.919   0.248
  113ASN     CA 1689   1.546   1.746   0.249
  113ASN     HA 1690   1.466   1.747   0.308
  113ASN     CB 1691   1.497   1.778   0.108
  113ASN    HB1 1692   1.576   1.799   0.051
  113ASN    HB2 1693   1.450   1.697   0.073
  113ASN     CG 1694   1.400   1.896   0.102
  113ASN    OD1 1695   1.345   1.934   0.206
  113ASN    ND2 1696   1.384   1.956  -0.016
  113ASN   HD21 1697   1.434   1.922  -0.096
  113ASN   HD22 1698   1.322   2.033  -0.024
  113ASN      C 1699   1.611   1.608   0.259
  113ASN      O 1700   1.545   1.505   0.281
  114ARG      N 1701   1.740   1.604   0.235
  114ARG      H 1702   1.791   1.690   0.240
  114ARG     CA 1703   1.816   1.484   0.204
  114ARG     HA 1704   1.749   1.411   0.221
  114ARG     CB 1705   1.862   1.491   0.058
  114ARG    HB1 1706   1.898   1.582   0.037
  114ARG    HB2 1707   1.934   1.423   0.041
  114ARG     CG 1708   1.740   1.461  -0.030
  114ARG    HG1 1709   1.694   1.379   0.003
  114ARG    HG2 1710   1.676   1.538  -0.025
  114ARG     CD 1711   1.773   1.440  -0.173
  114ARG    HD1 1712   1.847   1.373  -0.181
  114ARG    HD2 1713   1.693   1.406  -0.222
  114ARG     NE 1714   1.815   1.568  -0.230
  114ARG     HE 1715   1.872   1.628  -0.174
  114ARG     CZ 1716   1.783   1.608  -0.354
  114ARG    NH1 1717   1.738   1.523  -0.446
  114ARG   HH11 1718   1.728   1.426  -0.423
  114ARG   HH12 1719   1.714   1.555  -0.537
  114ARG    NH2 1720   1.773   1.739  -0.380
  114ARG   HH21 1721   1.791   1.806  -0.307
  114ARG   HH22 1722   1.749   1.770  -0.471
  114ARG      C 1723   1.926   1.444   0.299
  114ARG      O 1724   1.951   1.322   0.310
  115CYS      N 1725   1.974   1.537   0.377
  115CYS      H 1726   1.937   1.630   0.374
  115CYS     CA 1727   2.084   1.504   0.471
  115CYS     HA 1728   2.112   1.410   0.452
  115CYS     CB 1729   2.199   1.602   0.443
  115CYS    HB1 1730   2.163   1.691   0.469
  115CYS    HB2 1731   2.272   1.575   0.506
  115CYS     SG 1732   2.256   1.601   0.274
  115CYS      C 1733   2.045   1.493   0.616
  115CYS      O 1734   2.097   1.412   0.694
  116LYS      N 1735   1.971   1.592   0.662
  116LYS      H 1736   1.939   1.660   0.597
  116LYS     CA 1737   1.933   1.609   0.803
  116LYS     HA 1738   2.015   1.619   0.860
  116LYS     CB 1739   1.849   1.736   0.813
  116LYS    HB1 1740   1.907   1.815   0.791
  116LYS    HB2 1741   1.774   1.731   0.747
  116LYS     CG 1742   1.793   1.751   0.955
  116LYS    HG1 1743   1.763   1.662   0.988
  116LYS    HG2 1744   1.865   1.786   1.015
  116LYS     CD 1745   1.674   1.848   0.955
  116LYS    HD1 1746   1.688   1.918   0.885
  116LYS    HD2 1747   1.590   1.798   0.937
  116LYS     CE 1748   1.666   1.915   1.092
  116LYS    HE1 1749   1.662   1.844   1.163
  116LYS    HE2 1750   1.747   1.972   1.106
  116LYS     NZ 1751   1.545   2.001   1.105
  116LYS    HZ1 1752   1.544   2.043   1.196
  116LYS    HZ2 1753   1.548   2.073   1.035
  116LYS    HZ3 1754   1.463   1.946   1.092
  116LYS      C 1755   1.863   1.482   0.852
  116LYS      O 1756   1.782   1.423   0.779
  117GLY      N 1757   1.915   1.432   0.964
  117GLY      H 1758   1.995   1.475   1.005
  117GLY     CA 1759   1.856   1.313   1.027
  117GLY    HA1 1760   1.878   1.317   1.124
  117GLY    HA2 1761   1.757   1.319   1.015
  117GLY      C 1762   1.902   1.178   0.973
  117GLY      O 1763   1.850   1.073   1.016
  118THR      N 1764   1.989   1.180   0.874
  118THR      H 1765   2.017   1.269   0.836
  118THR     CA 1766   2.047   1.058   0.817
  118THR     HA 1767   1.989   0.982   0.848
  118THR     CB 1768   2.044   1.057   0.660
  118THR     HB 1769   2.057   0.966   0.619
  118THR    OG1 1770   2.156   1.140   0.616
  118THR    HG1 1771   2.158   1.143   0.516
  118THR    CG2 1772   1.910   1.110   0.607
  118THR   HG21 1773   1.910   1.109   0.507
  118THR   HG22 1774   1.835   1.053   0.641
  118THR   HG23 1775   1.896   1.204   0.639
  118THR      C 1776   2.187   1.038   0.876
  118THR      O 1777   2.232   1.112   0.965
  119ASP      N 1778   2.239   0.921   0.843
  119ASP      H 1779   2.182   0.856   0.793
  119ASP     CA 1780   2.377   0.883   0.876
  119ASP     HA 1781   2.396   0.913   0.969
  119ASP     CB 1782   2.393   0.731   0.874
  119ASP    HB1 1783   2.329   0.691   0.939
  119ASP    HB2 1784   2.374   0.697   0.782
  119ASP     CG 1785   2.535   0.690   0.912
  119ASP    OD1 1786   2.605   0.763   0.983
  119ASP    OD2 1787   2.572   0.575   0.880
  119ASP      C 1788   2.471   0.954   0.778
  119ASP      O 1789   2.518   0.895   0.678
  120VAL      N 1790   2.499   1.079   0.809
  120VAL      H 1791   2.456   1.118   0.891
  120VAL     CA 1792   2.589   1.164   0.731
  120VAL     HA 1793   2.556   1.146   0.638
  120VAL     CB 1794   2.572   1.313   0.763
  120VAL     HB 1795   2.640   1.365   0.710
  120VAL    CG1 1796   2.436   1.365   0.718
  120VAL   HG11 1797   2.428   1.463   0.741
  120VAL   HG12 1798   2.426   1.353   0.620
  120VAL   HG13 1799   2.363   1.315   0.765
  120VAL    CG2 1800   2.609   1.348   0.905
  120VAL   HG21 1801   2.596   1.446   0.920
  120VAL   HG22 1802   2.550   1.297   0.968
  120VAL   HG23 1803   2.704   1.324   0.922
  120VAL      C 1804   2.734   1.120   0.730
  120VAL      O 1805   2.810   1.160   0.641
  121GLN      N 1806   2.770   1.043   0.831
  121GLN      H 1807   2.705   1.028   0.905
  121GLN     CA 1808   2.902   0.978   0.839
  121GLN     HA 1809   2.971   1.051   0.834
  121GLN     CB 1810   2.909   0.905   0.973
  121GLN    HB1 1811   2.856   0.955   1.042
  121GLN    HB2 1812   2.872   0.812   0.963
  121GLN     CG 1813   3.053   0.896   1.017
  121GLN    HG1 1814   3.095   0.815   0.976
  121GLN    HG2 1815   3.102   0.978   0.986
  121GLN     CD 1816   3.062   0.888   1.167
  121GLN    OE1 1817   3.137   0.963   1.228
  121GLN    NE2 1818   2.988   0.787   1.215
  121GLN   HE21 1819   2.937   0.729   1.152
  121GLN   HE22 1820   2.985   0.770   1.314
  121GLN      C 1821   2.932   0.886   0.721
  121GLN      O 1822   3.048   0.867   0.682
  122ALA      N 1823   2.830   0.827   0.658
  122ALA      H 1824   2.740   0.833   0.701
  122ALA     CA 1825   2.839   0.755   0.531
  122ALA     HA 1826   2.888   0.671   0.556
  122ALA     CB 1827   2.700   0.724   0.478
  122ALA    HB1 1828   2.707   0.675   0.392
  122ALA    HB2 1829   2.651   0.668   0.545
  122ALA    HB3 1830   2.650   0.810   0.464
  122ALA      C 1831   2.919   0.829   0.423
  122ALA      O 1832   3.003   0.771   0.352
  123TRP      N 1833   2.902   0.962   0.424
  123TRP      H 1834   2.841   1.002   0.492
  123TRP     CA 1835   2.970   1.050   0.328
  123TRP     HA 1836   2.958   1.006   0.239
  123TRP     CB 1837   2.903   1.187   0.335
  123TRP    HB1 1838   2.901   1.220   0.429
  123TRP    HB2 1839   2.952   1.252   0.277
  123TRP     CG 1840   2.762   1.173   0.285
  123TRP    CD1 1841   2.648   1.161   0.359
  123TRP    HD1 1842   2.645   1.162   0.459
  123TRP    CD2 1843   2.724   1.155   0.148
  123TRP    NE1 1844   2.540   1.146   0.277
  123TRP    HE1 1845   2.445   1.141   0.308
  123TRP    CE2 1846   2.583   1.139   0.148
  123TRP    CE3 1847   2.795   1.147   0.028
  123TRP    HE3 1848   2.895   1.151   0.027
  123TRP    CZ2 1849   2.511   1.118   0.031
  123TRP    HZ2 1850   2.412   1.108   0.032
  123TRP    CZ3 1851   2.722   1.133  -0.089
  123TRP    HZ3 1852   2.770   1.137  -0.176
  123TRP    CH2 1853   2.583   1.113  -0.087
  123TRP    HH2 1854   2.536   1.094  -0.173
  123TRP      C 1855   3.122   1.058   0.339
  123TRP      O 1856   3.191   1.094   0.241
  124ILE      N 1857   3.174   1.027   0.455
  124ILE      H 1858   3.113   1.001   0.530
  124ILE     CA 1859   3.319   1.029   0.480
  124ILE     HA 1860   3.357   1.051   0.390
  124ILE     CB 1861   3.350   1.140   0.586
  124ILE     HB 1862   3.449   1.150   0.599
  124ILE    CG1 1863   3.296   1.098   0.723
  124ILE   HG11 1864   3.203   1.135   0.731
  124ILE   HG12 1865   3.292   0.998   0.725
  124ILE    CG2 1866   3.302   1.280   0.539
  124ILE   HG21 1867   3.324   1.349   0.609
  124ILE   HG22 1868   3.349   1.304   0.453
  124ILE   HG23 1869   3.204   1.278   0.524
  124ILE     CD 1870   3.373   1.144   0.849
  124ILE    HD1 1871   3.327   1.110   0.931
  124ILE    HD2 1872   3.466   1.107   0.846
  124ILE    HD3 1873   3.376   1.244   0.852
  124ILE      C 1874   3.386   0.896   0.502
  124ILE      O 1875   3.510   0.889   0.513
  125ARG      N 1876   3.308   0.790   0.513
  125ARG      H 1877   3.209   0.803   0.508
  125ARG     CA 1878   3.359   0.653   0.532
  125ARG     HA 1879   3.422   0.656   0.610
  125ARG     CB 1880   3.248   0.555   0.565
  125ARG    HB1 1881   3.167   0.579   0.511
  125ARG    HB2 1882   3.278   0.463   0.541
  125ARG     CG 1883   3.212   0.560   0.715
  125ARG    HG1 1884   3.295   0.558   0.770
  125ARG    HG2 1885   3.160   0.643   0.735
  125ARG     CD 1886   3.128   0.439   0.748
  125ARG    HD1 1887   3.081   0.406   0.666
  125ARG    HD2 1888   3.185   0.367   0.786
  125ARG     NE 1889   3.028   0.475   0.847
  125ARG     HE 1890   3.063   0.484   0.940
  125ARG     CZ 1891   2.898   0.499   0.833
  125ARG    NH1 1892   2.833   0.469   0.721
  125ARG   HH11 1893   2.883   0.427   0.644
  125ARG   HH12 1894   2.736   0.488   0.713
  125ARG    NH2 1895   2.839   0.555   0.939
  125ARG   HH21 1896   2.893   0.575   1.021
  125ARG   HH22 1897   2.741   0.576   0.937
  125ARG      C 1898   3.431   0.611   0.404
  125ARG      O 1899   3.384   0.634   0.291
  126GLY      N 1900   3.550   0.557   0.424
  126GLY      H 1901   3.586   0.550   0.517
  126GLY     CA 1902   3.629   0.506   0.310
  126GLY    HA1 1903   3.674   0.421   0.338
  126GLY    HA2 1904   3.567   0.487   0.234
  126GLY      C 1905   3.733   0.607   0.266
  126GLY      O 1906   3.822   0.573   0.185
  127CYS      N 1907   3.734   0.722   0.330
  127CYS      H 1908   3.669   0.735   0.405
  127CYS     CA 1909   3.823   0.833   0.296
  127CYS     HA 1910   3.858   0.817   0.204
  127CYS     CB 1911   3.745   0.963   0.299
  127CYS    HB1 1912   3.721   0.971   0.396
  127CYS    HB2 1913   3.815   1.031   0.277
  127CYS     SG 1914   3.601   0.982   0.194
  127CYS      C 1915   3.942   0.838   0.393
  127CYS      O 1916   3.921   0.827   0.514
  128ARG      N 1917   4.059   0.869   0.339
  128ARG      H 1918   4.066   0.875   0.240
  128ARG     CA 1919   4.177   0.896   0.422
  128ARG     HA 1920   4.166   0.847   0.508
  128ARG     CB 1921   4.305   0.830   0.371
  128ARG    HB1 1922   4.300   0.825   0.271
  128ARG    HB2 1923   4.383   0.887   0.398
  128ARG     CG 1924   4.323   0.689   0.428
  128ARG    HG1 1925   4.234   0.643   0.434
  128ARG    HG2 1926   4.384   0.636   0.368
  128ARG     CD 1927   4.383   0.691   0.565
  128ARG    HD1 1928   4.335   0.759   0.621
  128ARG    HD2 1929   4.374   0.601   0.607
  128ARG     NE 1930   4.525   0.726   0.564
  128ARG     HE 1931   4.583   0.668   0.507
  128ARG     CZ 1932   4.586   0.826   0.628
  128ARG    NH1 1933   4.524   0.907   0.715
  128ARG   HH11 1934   4.427   0.894   0.734
  128ARG   HH12 1935   4.575   0.980   0.761
  128ARG    NH2 1936   4.713   0.855   0.597
  128ARG   HH21 1937   4.761   0.803   0.527
  128ARG   HH22 1938   4.760   0.930   0.645
  128ARG      C 1939   4.182   1.044   0.458
  128ARG      O 1940   4.198   1.129   0.369
  129LEU      N 1941   4.129   1.071   0.577
  129LEU      H 1942   4.101   0.995   0.635
  129LEU     CA 1943   4.109   1.208   0.627
  129LEU     HA 1944   4.128   1.272   0.552
  129LEU     CB 1945   3.964   1.234   0.665
  129LEU    HB1 1946   3.925   1.146   0.693
  129LEU    HB2 1947   3.963   1.296   0.742
  129LEU     CG 1948   3.869   1.292   0.562
  129LEU     HG 1949   3.870   1.391   0.572
  129LEU    CD1 1950   3.911   1.266   0.419
  129LEU   HD11 1951   3.845   1.307   0.357
  129LEU   HD12 1952   4.001   1.306   0.403
  129LEU   HD13 1953   3.916   1.167   0.403
  129LEU    CD2 1954   3.731   1.232   0.589
  129LEU   HD21 1955   3.666   1.269   0.522
  129LEU   HD22 1956   3.735   1.133   0.580
  129LEU   HD23 1957   3.702   1.257   0.681
  129LEU      C 1958   4.212   1.238   0.737
  129LEU     O1 1959   4.173   1.228   0.856
  129LEU     O2 1960   4.323   1.268   0.691
  130HOH     OW 1961   2.343   4.006  -0.666
  130HOH    HW1 1962   2.425   4.006  -0.608
  130HOH    HW2 1963   2.262   4.006  -0.608
  131HOH     OW 1964   3.199   2.642  -0.605
  131HOH    HW1 1965   3.281   2.642  -0.547
  131HOH    HW2 1966   3.199   2.723  -0.662
  132HOH     OW 1967   3.025   1.334   0.979
  132HOH    HW1 1968   3.107   1.334   1.036
  132HOH    HW2 1969   3.025   1.252   0.921
  133HOH     OW 1970   2.238   4.233  -0.817
  133HOH    HW1 1971   2.157   4.233  -0.759
  133HOH    HW2 1972   2.238   4.315  -0.874
  134HOH     OW 1973   2.924   2.762  -0.367
  134HOH    HW1 1974   2.842   2.762  -0.309
  134HOH    HW2 1975   2.924   2.680  -0.425
  135HOH     OW 1976   2.946   3.776  -1.049
  135HOH    HW1 1977   2.946   3.858  -1.107
  135HOH    HW2 1978   2.946   3.694  -1.107
  136HOH     OW 1979   2.081   3.631  -1.108
  136HOH    HW1 1980   2.162   3.631  -1.050
  136HOH    HW2 1981   1.999   3.631  -1.050
  137HOH     OW 1982   4.132   1.785  -0.138
  137HOH    HW1 1983   4.213   1.785  -0.080
  137HOH    HW2 1984   4.132   1.867  -0.196
  138HOH     OW 1985   3.470   2.906  -0.404
  138HOH    HW1 1986   3.551   2.906  -0.346
  138HOH    HW2 1987   3.470   2.824  -0.462
  139HOH     OW 1988   2.687   1.730   1.350
  139HOH    HW1 1989   2.605   1.730   1.407
  139HOH    HW2 1990   2.687   1.811   1.292
  140HOH     OW 1991   3.213   1.105  -0.582
  140HOH    HW1 1992   3.131   1.105  -0.524
  140HOH    HW2 1993   3.213   1.023  -0.639
  141HOH     OW 1994   2.347   4.004  -0.237
  141HOH    HW1 1995   2.347   4.086  -0.295
  141HOH    HW2 1996   2.347   3.922  -0.295
  142HOH     OW 1997   2.139   4.552  -1.104
  142HOH    HW1 1998   2.221   4.552  -1.046
  142HOH    HW2 1999   2.057   4.552  -1.046
  143HOH     OW 2000   3.449   2.658  -0.574
  143HOH    HW1 2001   3.531   2.658  -0.516
  143HOH    HW2 2002   3.449   2.739  -0.632
  144HOH     OW 2003   1.642   3.414  -0.353
  144HOH    HW1 2004   1.724   3.414  -0.295
  144HOH    HW2 2005   1.642   3.332  -0.410
  145HOH     OW 2006   2.137   2.993   0.895
  145HOH    HW1 2007   2.056   2.993   0.952
  145HOH    HW2 2008   2.137   3.074   0.837
  146HOH     OW 2009   4.105   1.254  -0.001
  146HOH    HW1 2010   4.023   1.254   0.057
  146HOH    HW2 2011   4.105   1.172  -0.059
  147HOH     OW 2012   3.279   3.569   0.256
  147HOH    HW1 2013   3.279   3.650   0.198
  147HOH    HW2 2014   3.279   3.487   0.198
  148HOH     OW 2015   4.965   0.896   0.634
  148HOH    HW1 2016   5.046   0.896   0.692
  148HOH    HW2 2017   4.883   0.896   0.692
  149HOH     OW 2018   1.445   3.490  -1.334
  149HOH    HW1 2019   1.527   3.490  -1.276
  149HOH    HW2 2020   1.445   3.572  -1.392
  150HOH     OW 2021   2.293   1.084   0.404
  150HOH    HW1 2022   2.375   1.084   0.462
  150HOH    HW2 2023   2.293   1.002   0.347
  151HOH     OW 2024   1.601   1.849  -0.220
  151HOH    HW1 2025   1.520   1.849  -0.162
  151HOH    HW2 2026   1.601   1.931  -0.278
  152HOH     OW 2027   1.213   2.159   0.304
  152HOH    HW1 2028   1.131   2.159   0.362
  152HOH    HW2 2029   1.213   2.077   0.247
  153HOH     OW 2030   1.568   3.892  -0.581
  153HOH    HW1 2031   1.568   3.974  -0.639
  153HOH    HW2 2032   1.568   3.811  -0.639
  154HOH     OW 2033   1.065   2.423   0.343
  154HOH    HW1 2034   1.147   2.423   0.401
  154HOH    HW2 2035   0.984   2.423   0.401
  155HOH     OW 2036   4.407   1.798   0.285
  155HOH    HW1 2037   4.489   1.798   0.343
  155HOH    HW2 2038   4.407   1.879   0.227
  156HOH     OW 2039   3.203   1.308  -0.811
  156HOH    HW1 2040   3.285   1.308  -0.753
  156HOH    HW2 2041   3.203   1.226  -0.869
  157HOH     OW 2042   3.642   1.961   1.517
  157HOH    HW1 2043   3.561   1.961   1.575
  157HOH    HW2 2044   3.642   2.043   1.460
  158HOH     OW 2045   3.794   3.050  -0.369
  158HOH    HW1 2046   3.712   3.050  -0.311
  158HOH    HW2 2047   3.794   2.969  -0.426
  159HOH     OW 2048   3.071   4.274  -0.629
  159HOH    HW1 2049   3.071   4.356  -0.687
  159HOH    HW2 2050   3.071   4.192  -0.687
  160HOH     OW 2051   2.392   4.437  -0.765
  160HOH    HW1 2052   2.474   4.437  -0.708
  160HOH    HW2 2053   2.311   4.437  -0.708
  161HOH     OW 2054   3.383   3.425   0.063
  161HOH    HW1 2055   3.465   3.425   0.120
  161HOH    HW2 2056   3.383   3.507   0.005
  162HOH     OW 2057   2.961   4.073  -0.960
  162HOH    HW1 2058   3.043   4.073  -0.902
  162HOH    HW2 2059   2.961   3.991  -1.018
  163HOH     OW 2060   2.356   0.799   0.441
  163HOH    HW1 2061   2.275   0.799   0.498
  163HOH    HW2 2062   2.356   0.881   0.383
  164HOH     OW 2063   3.151   4.236  -0.418
  164HOH    HW1 2064   3.069   4.236  -0.361
  164HOH    HW2 2065   3.151   4.155  -0.476
  165HOH     OW 2066   2.188   2.954  -1.501
  165HOH    HW1 2067   2.188   3.035  -1.559
  165HOH    HW2 2068   2.188   2.872  -1.559
  166HOH     OW 2069   3.776   2.091   0.978
  166HOH    HW1 2070   3.858   2.091   1.036
  166HOH    HW2 2071   3.695   2.091   1.036
  167HOH     OW 2072   4.234   1.748   0.516
  167HOH    HW1 2073   4.315   1.748   0.574
  167HOH    HW2 2074   4.234   1.830   0.459
  168HOH     OW 2075   2.334   3.974  -0.436
  168HOH    HW1 2076   2.416   3.974  -0.378
  168HOH    HW2 2077   2.334   3.892  -0.494
  169HOH     OW 2078   2.298   2.922   1.312
  169HOH    HW1 2079   2.217   2.922   1.370
  169HOH    HW2 2080   2.298   3.004   1.255
  170HOH     OW 2081   3.078   0.779  -0.351
  170HOH    HW1 2082   2.996   0.779  -0.294
  170HOH    HW2 2083   3.078   0.698  -0.409
  171HOH     OW 2084   4.297   1.466   0.499
  171HOH    HW1 2085   4.297   1.547   0.441
  171HOH    HW2 2086   4.297   1.384   0.441
  172HOH     OW 2087   3.693   1.795  -1.309
  172HOH    HW1 2088   3.774   1.795  -1.252
  172HOH    HW2 2089   3.611   1.795  -1.252
  173HOH     OW 2090   3.541   2.585  -1.158
  173HOH    HW1 2091   3.623   2.585  -1.100
  173HOH    HW2 2092   3.541   2.667  -1.215
  174HOH     OW 2093   3.743   3.254  -0.579
  174HOH    HW1 2094   3.824   3.254  -0.521
  174HOH    HW2 2095   3.743   3.172  -0.636
  175HOH     OW 2096   3.732   0.859   0.746
  175HOH    HW1 2097   3.650   0.859   0.803
  175HOH    HW2 2098   3.732   0.941   0.688
  176HOH     OW 2099   0.931   3.671  -1.155
  176HOH    HW1 2100   0.850   3.671  -1.097
  176HOH    HW2 2101   0.931   3.589  -1.212
  177HOH     OW 2102   3.997   2.376  -0.266
  177HOH    HW1 2103   3.997   2.458  -0.323
  177HOH    HW2 2104   3.997   2.294  -0.323
  178HOH     OW 2105   2.213   3.027  -0.054
  178HOH    HW1 2106   2.294   3.027   0.003
  178HOH    HW2 2107   2.131   3.027   0.003
  179HOH     OW 2108   2.224   1.581   1.000
  179HOH    HW1 2109   2.306   1.581   1.058
  179HOH    HW2 2110   2.224   1.663   0.942
  180HOH     OW 2111   4.073   0.922   0.029
  180HOH    HW1 2112   4.155   0.922   0.087
  180HOH    HW2 2113   4.073   0.841  -0.029
  181HOH     OW 2114   1.250   1.527   0.410
  181HOH    HW1 2115   1.168   1.527   0.467
  181HOH    HW2 2116   1.250   1.608   0.352
  182HOH     OW 2117   2.037   2.862  -0.235
  182HOH    HW1 2118   1.956   2.862  -0.178
  182HOH    HW2 2119   2.037   2.780  -0.293
  183HOH     OW 2120   2.279   1.546  -0.667
  183HOH    HW1 2121   2.279   1.628  -0.725
  183HOH    HW2 2122   2.279   1.465  -0.725
  184HOH     OW 2123   2.314   3.181   1.512
  184HOH    HW1 2124   2.395   3.181   1.570
  184HOH    HW2 2125   2.232   3.181   1.570
  185HOH     OW 2126   2.267   3.869   0.825
  185HOH    HW1 2127   2.349   3.869   0.882
  185HOH    HW2 2128   2.267   3.951   0.767
  186HOH     OW 2129   3.397   3.311   0.684
  186HOH    HW1 2130   3.478   3.311   0.741
  186HOH    HW2 2131   3.397   3.230   0.626
  187HOH     OW 2132   1.957   2.542  -0.142
  187HOH    HW1 2133   1.876   2.542  -0.084
  187HOH    HW2 2134   1.957   2.624  -0.200
  188HOH     OW 2135   1.479   1.567   0.726
  188HOH    HW1 2136   1.397   1.567   0.784
  188HOH    HW2 2137   1.479   1.486   0.668
  189HOH     OW 2138   1.911   2.802  -1.465
  189HOH    HW1 2139   1.911   2.884  -1.522
  189HOH    HW2 2140   1.911   2.721  -1.522
  190HOH     OW 2141   1.730   3.906  -1.245
  190HOH    HW1 2142   1.812   3.906  -1.188
  190HOH    HW2 2143   1.649   3.906  -1.188
  191HOH     OW 2144   1.620   1.450   0.558
  191HOH    HW1 2145   1.701   1.450   0.615
  191HOH    HW2 2146   1.620   1.532   0.500
  192HOH     OW 2147   1.735   4.635  -0.708
  192HOH    HW1 2148   1.816   4.635  -0.650
  192HOH    HW2 2149   1.735   4.553  -0.766
  193HOH     OW 2150   1.499   3.130  -0.424
  193HOH    HW1 2151   1.418   3.130  -0.366
  193HOH    HW2 2152   1.499   3.212  -0.482
  194HOH     OW 2153   2.820   4.477  -0.315
  194HOH    HW1 2154   2.738   4.477  -0.257
  194HOH    HW2 2155   2.820   4.396  -0.373
  195HOH     OW 2156   2.948   1.386  -0.911
  195HOH    HW1 2157   2.948   1.468  -0.968
  195HOH    HW2 2158   2.948   1.305  -0.968
  196HOH     OW 2159   2.361   4.481   0.261
  196HOH    HW1 2160   2.443   4.481   0.319
  196HOH    HW2 2161   2.280   4.481   0.319
  197HOH     OW 2162   4.057   2.218  -0.636
  197HOH    HW1 2163   4.139   2.218  -0.578
  197HOH    HW2 2164   4.057   2.300  -0.694
  198HOH     OW 2165   1.247   3.186  -0.623
  198HOH    HW1 2166   1.329   3.186  -0.565
  198HOH    HW2 2167   1.247   3.104  -0.680
  199HOH     OW 2168   1.668   1.359  -0.583
  199HOH    HW1 2169   1.587   1.359  -0.525
  199HOH    HW2 2170   1.668   1.441  -0.641
  200HOH     OW 2171   2.753   3.806  -1.286
  200HOH    HW1 2172   2.672   3.806  -1.228
  200HOH    HW2 2173   2.753   3.724  -1.344
  201HOH     OW 2174   2.589   3.597   1.156
  201HOH    HW1 2175   2.589   3.679   1.099
  201HOH    HW2 2176   2.589   3.516   1.099
  202HOH     OW 2177   2.479   2.518   1.606
  202HOH    HW1 2178   2.561   2.518   1.664
  202HOH    HW2 2179   2.397   2.518   1.664
  203HOH     OW 2180   1.258   2.121   0.501
  203HOH    HW1 2181   1.340   2.121   0.558
  203HOH    HW2 2182   1.258   2.203   0.443
  204HOH     OW 2183   1.969   2.375  -0.485
  204HOH    HW1 2184   2.050   2.375  -0.427
  204HOH    HW2 2185   1.969   2.293  -0.543
  205HOH     OW 2186   2.710   3.596  -1.236
  205HOH    HW1 2187   2.628   3.596  -1.178
  205HOH    HW2 2188   2.710   3.677  -1.294
  206HOH     OW 2189   3.726   0.963   1.000
  206HOH    HW1 2190   3.644   0.963   1.058
  206HOH    HW2 2191   3.726   0.882   0.942
  207HOH     OW 2192   4.376   2.384   0.804
  207HOH    HW1 2193   4.376   2.466   0.746
  207HOH    HW2 2194   4.376   2.303   0.746
   5.90620   6.84510   3.05170