diff test-data/processed.gro @ 0:911eb71ccd1f draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 177cab098ac548bfdecba9d9f04614aec5f6c618
author chemteam
date Thu, 04 Oct 2018 17:39:57 -0400
parents
children 55918daa5651
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/processed.gro	Thu Oct 04 17:39:57 2018 -0400
@@ -0,0 +1,2197 @@
+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