diff test-data/complex.gro @ 2:b2acdbff8dfb draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
author chemteam
date Wed, 15 Apr 2020 14:14:07 -0400
parents
children 9363254ef848
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/complex.gro	Wed Apr 15 14:14:07 2020 -0400
@@ -0,0 +1,2218 @@
+GROningen MAchine for Chemical Simulation
+ 2215
+    1LYS      N    1   4.434   3.396   2.469
+    1LYS     H1    2   4.510   3.450   2.431
+    1LYS     H2    3   4.368   3.376   2.397
+    1LYS     H3    4   4.390   3.448   2.542
+    1LYS     CA    5   4.487   3.269   2.524
+    1LYS     HA    6   4.531   3.217   2.451
+    1LYS     CB    7   4.585   3.306   2.636
+    1LYS    HB1    8   4.661   3.357   2.597
+    1LYS    HB2    9   4.537   3.363   2.703
+    1LYS     CG   10   4.643   3.187   2.711
+    1LYS    HG1   11   4.574   3.151   2.773
+    1LYS    HG2   12   4.668   3.116   2.644
+    1LYS     CD   13   4.767   3.227   2.790
+    1LYS    HD1   14   4.843   3.245   2.727
+    1LYS    HD2   15   4.747   3.309   2.843
+    1LYS     CE   16   4.804   3.113   2.883
+    1LYS    HE1   17   4.739   3.108   2.959
+    1LYS    HE2   18   4.804   3.026   2.834
+    1LYS     NZ   19   4.940   3.139   2.937
+    1LYS    HZ1   20   4.967   3.065   2.999
+    1LYS    HZ2   21   5.006   3.144   2.861
+    1LYS    HZ3   22   4.940   3.226   2.987
+    1LYS      C   23   4.372   3.188   2.583
+    1LYS      O   24   4.293   3.243   2.659
+    2VAL      N   25   4.372   3.058   2.563
+    2VAL      H   26   4.434   3.022   2.493
+    2VAL     CA   27   4.288   2.962   2.634
+    2VAL     HA   28   4.215   3.014   2.677
+    2VAL     CB   29   4.212   2.865   2.544
+    2VAL     HB   30   4.284   2.814   2.497
+    2VAL    CG1   31   4.123   2.770   2.624
+    2VAL   HG11   32   4.075   2.709   2.561
+    2VAL   HG12   33   4.180   2.717   2.686
+    2VAL   HG13   34   4.056   2.823   2.676
+    2VAL    CG2   35   4.127   2.933   2.438
+    2VAL   HG21   36   4.081   2.864   2.383
+    2VAL   HG22   37   4.060   2.992   2.482
+    2VAL   HG23   38   4.186   2.989   2.379
+    2VAL      C   39   4.378   2.893   2.738
+    2VAL      O   40   4.474   2.823   2.701
+    3PHE      N   41   4.347   2.917   2.863
+    3PHE      H   42   4.273   2.981   2.883
+    3PHE     CA   43   4.417   2.852   2.975
+    3PHE     HA   44   4.513   2.859   2.950
+    3PHE     CB   45   4.395   2.925   3.108
+    3PHE    HB1   46   4.303   2.964   3.109
+    3PHE    HB2   47   4.404   2.860   3.183
+    3PHE     CG   48   4.492   3.036   3.129
+    3PHE    CD1   49   4.465   3.167   3.087
+    3PHE    HD1   50   4.379   3.187   3.040
+    3PHE    CD2   51   4.598   3.018   3.220
+    3PHE    HD2   52   4.611   2.928   3.262
+    3PHE    CE1   53   4.556   3.270   3.110
+    3PHE    HE1   54   4.546   3.357   3.063
+    3PHE    CE2   55   4.685   3.121   3.251
+    3PHE    HE2   56   4.764   3.104   3.310
+    3PHE     CZ   57   4.662   3.249   3.200
+    3PHE     HZ   58   4.720   3.326   3.228
+    3PHE      C   59   4.372   2.706   2.990
+    3PHE      O   60   4.250   2.678   2.981
+    4GLY      N   61   4.470   2.626   3.034
+    4GLY      H   62   4.565   2.657   3.035
+    4GLY     CA   63   4.435   2.490   3.080
+    4GLY    HA1   64   4.360   2.454   3.024
+    4GLY    HA2   65   4.514   2.430   3.073
+    4GLY      C   66   4.390   2.504   3.225
+    4GLY      O   67   4.428   2.602   3.289
+    5ARG      N   68   4.303   2.416   3.270
+    5ARG      H   69   4.269   2.346   3.207
+    5ARG     CA   70   4.254   2.416   3.408
+    5ARG     HA   71   4.196   2.496   3.415
+    5ARG     CB   72   4.174   2.288   3.434
+    5ARG    HB1   73   4.098   2.284   3.370
+    5ARG    HB2   74   4.234   2.209   3.420
+    5ARG     CG   75   4.119   2.282   3.575
+    5ARG    HG1   76   4.195   2.279   3.640
+    5ARG    HG2   77   4.063   2.363   3.592
+    5ARG     CD   78   4.036   2.162   3.595
+    5ARG    HD1   79   4.002   2.161   3.689
+    5ARG    HD2   80   3.958   2.167   3.532
+    5ARG     NE   81   4.104   2.037   3.571
+    5ARG     HE   82   4.100   2.002   3.478
+    5ARG     CZ   83   4.171   1.963   3.657
+    5ARG    NH1   84   4.182   1.995   3.786
+    5ARG   HH11   85   4.137   2.078   3.820
+    5ARG   HH12   86   4.234   1.937   3.848
+    5ARG    NH2   87   4.223   1.846   3.614
+    5ARG   HH21   88   4.209   1.817   3.520
+    5ARG   HH22   89   4.274   1.788   3.677
+    5ARG      C   90   4.365   2.435   3.511
+    5ARG      O   91   4.365   2.527   3.597
+    6CYS      N   92   4.465   2.347   3.506
+    6CYS      H   93   4.465   2.278   3.434
+    6CYS     CA   94   4.576   2.349   3.602
+    6CYS     HA   95   4.529   2.364   3.689
+    6CYS     CB   96   4.647   2.215   3.605
+    6CYS    HB1   97   4.668   2.196   3.509
+    6CYS    HB2   98   4.732   2.234   3.654
+    6CYS     SG   99   4.552   2.082   3.681
+    6CYS      C  100   4.673   2.467   3.589
+    6CYS      O  101   4.713   2.523   3.693
+    7GLU      N  102   4.684   2.510   3.465
+    7GLU      H  103   4.638   2.462   3.391
+    7GLU     CA  104   4.766   2.631   3.436
+    7GLU     HA  105   4.858   2.617   3.474
+    7GLU     CB  106   4.776   2.647   3.285
+    7GLU    HB1  107   4.821   2.564   3.250
+    7GLU    HB2  108   4.683   2.651   3.250
+    7GLU     CG  109   4.852   2.767   3.229
+    7GLU    HG1  110   4.811   2.849   3.268
+    7GLU    HG2  111   4.947   2.760   3.260
+    7GLU     CD  112   4.856   2.786   3.080
+    7GLU    OE1  113   4.765   2.726   3.018
+    7GLU    OE2  114   4.940   2.857   3.029
+    7GLU      C  115   4.703   2.755   3.501
+    7GLU      O  116   4.772   2.835   3.566
+    8LEU      N  117   4.572   2.767   3.485
+    8LEU      H  118   4.524   2.697   3.432
+    8LEU     CA  119   4.494   2.878   3.542
+    8LEU     HA  120   4.538   2.963   3.511
+    8LEU     CB  121   4.351   2.879   3.486
+    8LEU    HB1  122   4.355   2.884   3.386
+    8LEU    HB2  123   4.304   2.795   3.514
+    8LEU     CG  124   4.270   2.997   3.536
+    8LEU     HG  125   4.276   3.004   3.636
+    8LEU    CD1  126   4.328   3.128   3.483
+    8LEU   HD11  127   4.274   3.205   3.517
+    8LEU   HD12  128   4.422   3.137   3.514
+    8LEU   HD13  129   4.325   3.127   3.383
+    8LEU    CD2  130   4.123   2.976   3.507
+    8LEU   HD21  131   4.070   3.055   3.541
+    8LEU   HD22  132   4.109   2.967   3.409
+    8LEU   HD23  133   4.091   2.893   3.553
+    8LEU      C  134   4.503   2.875   3.694
+    8LEU      O  135   4.514   2.979   3.759
+    9ALA      N  136   4.473   2.760   3.750
+    9ALA      H  137   4.444   2.684   3.691
+    9ALA     CA  138   4.482   2.738   3.895
+    9ALA     HA  139   4.406   2.788   3.936
+    9ALA     CB  140   4.464   2.591   3.929
+    9ALA    HB1  141   4.470   2.578   4.028
+    9ALA    HB2  142   4.374   2.560   3.897
+    9ALA    HB3  143   4.535   2.537   3.885
+    9ALA      C  144   4.612   2.793   3.951
+    9ALA      O  145   4.613   2.860   4.057
+   10ALA      N  146   4.725   2.760   3.887
+   10ALA      H  147   4.718   2.701   3.807
+   10ALA     CA  148   4.859   2.805   3.929
+   10ALA     HA  149   4.867   2.781   4.025
+   10ALA     CB  150   4.969   2.733   3.851
+   10ALA    HB1  151   5.058   2.765   3.882
+   10ALA    HB2  152   4.962   2.634   3.868
+   10ALA    HB3  153   4.958   2.751   3.753
+   10ALA      C  154   4.872   2.956   3.913
+   10ALA      O  155   4.917   3.012   4.014
+   11ALA      N  156   4.821   3.014   3.806
+   11ALA      H  157   4.779   2.957   3.734
+   11ALA     CA  158   4.824   3.160   3.789
+   11ALA     HA  159   4.921   3.185   3.800
+   11ALA     CB  160   4.785   3.204   3.649
+   11ALA    HB1  161   4.789   3.304   3.643
+   11ALA    HB2  162   4.848   3.164   3.583
+   11ALA    HB3  163   4.692   3.173   3.630
+   11ALA      C  164   4.747   3.232   3.899
+   11ALA      O  165   4.793   3.328   3.962
+   12MET      N  166   4.627   3.183   3.926
+   12MET      H  167   4.595   3.104   3.874
+   12MET     CA  168   4.538   3.240   4.028
+   12MET     HA  169   4.532   3.337   4.006
+   12MET     CB  170   4.397   3.183   4.019
+   12MET    HB1  171   4.402   3.083   4.015
+   12MET    HB2  172   4.344   3.212   4.098
+   12MET     CG  173   4.330   3.234   3.894
+   12MET    HG1  174   4.330   3.334   3.900
+   12MET    HG2  175   4.388   3.206   3.817
+   12MET     SD  176   4.161   3.161   3.890
+   12MET     CE  177   4.077   3.276   3.781
+   12MET    HE1  178   3.982   3.247   3.770
+   12MET    HE2  179   4.080   3.367   3.820
+   12MET    HE3  180   4.122   3.276   3.692
+   12MET      C  181   4.597   3.234   4.168
+   12MET      O  182   4.589   3.326   4.251
+   13LYS      N  183   4.667   3.125   4.198
+   13LYS      H  184   4.672   3.053   4.129
+   13LYS     CA  185   4.737   3.101   4.325
+   13LYS     HA  186   4.673   3.108   4.402
+   13LYS     CB  187   4.791   2.957   4.324
+   13LYS    HB1  188   4.714   2.894   4.317
+   13LYS    HB2  189   4.850   2.947   4.244
+   13LYS     CG  190   4.872   2.917   4.447
+   13LYS    HG1  191   4.949   2.861   4.417
+   13LYS    HG2  192   4.907   3.001   4.490
+   13LYS     CD  193   4.795   2.840   4.550
+   13LYS    HD1  194   4.820   2.873   4.641
+   13LYS    HD2  195   4.697   2.853   4.535
+   13LYS     CE  196   4.827   2.693   4.542
+   13LYS    HE1  197   4.866   2.672   4.452
+   13LYS    HE2  198   4.894   2.669   4.613
+   13LYS     NZ  199   4.706   2.608   4.562
+   13LYS    HZ1  200   4.731   2.512   4.555
+   13LYS    HZ2  201   4.666   2.627   4.652
+   13LYS    HZ3  202   4.638   2.630   4.491
+   13LYS      C  203   4.844   3.209   4.340
+   13LYS      O  204   4.849   3.276   4.445
+   14ARG      N  205   4.925   3.225   4.236
+   14ARG      H  206   4.909   3.171   4.153
+   14ARG     CA  207   5.037   3.320   4.238
+   14ARG     HA  208   5.087   3.297   4.322
+   14ARG     CB  209   5.137   3.297   4.127
+   14ARG    HB1  210   5.226   3.324   4.162
+   14ARG    HB2  211   5.137   3.199   4.107
+   14ARG     CG  212   5.115   3.370   3.996
+   14ARG    HG1  213   5.043   3.324   3.944
+   14ARG    HG2  214   5.088   3.464   4.014
+   14ARG     CD  215   5.242   3.369   3.916
+   14ARG    HD1  216   5.234   3.431   3.838
+   14ARG    HD2  217   5.319   3.399   3.973
+   14ARG     NE  218   5.267   3.233   3.868
+   14ARG     HE  219   5.328   3.173   3.920
+   14ARG     CZ  220   5.208   3.188   3.756
+   14ARG    NH1  221   5.167   3.281   3.669
+   14ARG   HH11  222   5.182   3.378   3.689
+   14ARG   HH12  223   5.123   3.253   3.584
+   14ARG    NH2  224   5.193   3.058   3.736
+   14ARG   HH21  225   5.226   2.992   3.804
+   14ARG   HH22  226   5.149   3.025   3.652
+   14ARG      C  227   4.991   3.464   4.255
+   14ARG      O  228   5.054   3.545   4.325
+   15HIS      N  229   4.866   3.487   4.213
+   15HIS      H  230   4.812   3.411   4.177
+   15HIS     CA  231   4.806   3.621   4.220
+   15HIS     HA  232   4.886   3.681   4.221
+   15HIS     CB  233   4.720   3.654   4.095
+   15HIS    HB1  234   4.671   3.572   4.065
+   15HIS    HB2  235   4.655   3.726   4.117
+   15HIS     CG  236   4.806   3.701   3.984
+   15HIS    ND1  237   4.844   3.626   3.876
+   15HIS    CD2  238   4.872   3.819   3.966
+   15HIS    HD2  239   4.864   3.901   4.023
+   15HIS    CE1  240   4.919   3.693   3.793
+   15HIS    HE1  241   4.947   3.666   3.701
+   15HIS    NE2  242   4.950   3.804   3.856
+   15HIS    HE2  243   5.022   3.868   3.827
+   15HIS      C  244   4.729   3.648   4.348
+   15HIS      O  245   4.659   3.750   4.362
+   16GLY      N  246   4.728   3.555   4.439
+   16GLY      H  247   4.767   3.467   4.413
+   16GLY     CA  248   4.674   3.564   4.574
+   16GLY    HA1  249   4.723   3.496   4.629
+   16GLY    HA2  250   4.697   3.656   4.607
+   16GLY      C  251   4.524   3.542   4.588
+   16GLY      O  252   4.463   3.602   4.680
+   17LEU      N  253   4.464   3.469   4.494
+   17LEU      H  254   4.520   3.432   4.420
+   17LEU     CA  255   4.322   3.442   4.497
+   17LEU     HA  256   4.284   3.526   4.536
+   17LEU     CB  257   4.263   3.427   4.357
+   17LEU    HB1  258   4.323   3.366   4.306
+   17LEU    HB2  259   4.173   3.384   4.367
+   17LEU     CG  260   4.243   3.551   4.273
+   17LEU     HG  261   4.331   3.598   4.265
+   17LEU    CD1  262   4.191   3.504   4.137
+   17LEU   HD11  263   4.177   3.583   4.078
+   17LEU   HD12  264   4.258   3.443   4.096
+   17LEU   HD13  265   4.105   3.455   4.150
+   17LEU    CD2  266   4.154   3.657   4.335
+   17LEU   HD21  267   4.146   3.735   4.273
+   17LEU   HD22  268   4.063   3.618   4.351
+   17LEU   HD23  269   4.193   3.687   4.422
+   17LEU      C  270   4.283   3.330   4.594
+   17LEU      O  271   4.162   3.321   4.622
+   18ASP      N  272   4.376   3.243   4.628
+   18ASP      H  273   4.469   3.253   4.590
+   18ASP     CA  274   4.347   3.134   4.720
+   18ASP     HA  275   4.270   3.090   4.674
+   18ASP     CB  276   4.454   3.025   4.727
+   18ASP    HB1  277   4.481   3.000   4.634
+   18ASP    HB2  278   4.533   3.060   4.777
+   18ASP     CG  279   4.400   2.903   4.798
+   18ASP    OD1  280   4.279   2.877   4.812
+   18ASP    OD2  281   4.490   2.822   4.833
+   18ASP      C  282   4.299   3.184   4.857
+   18ASP      O  283   4.381   3.240   4.933
+   19ASN      N  284   4.173   3.161   4.887
+   19ASN      H  285   4.117   3.111   4.822
+   19ASN     CA  286   4.110   3.205   5.012
+   19ASN     HA  287   4.027   3.151   5.001
+   19ASN     CB  288   4.175   3.162   5.144
+   19ASN    HB1  289   4.172   3.063   5.148
+   19ASN    HB2  290   4.270   3.193   5.142
+   19ASN     CG  291   4.114   3.213   5.273
+   19ASN    OD1  292   3.995   3.189   5.302
+   19ASN    ND2  293   4.183   3.298   5.352
+   19ASN   HD21  294   4.274   3.328   5.326
+   19ASN   HD22  295   4.142   3.331   5.437
+   19ASN      C  296   4.083   3.356   5.017
+   19ASN      O  297   4.041   3.402   5.124
+   20TYR      N  298   4.095   3.427   4.908
+   20TYR      H  299   4.122   3.382   4.822
+   20TYR     CA  300   4.069   3.572   4.908
+   20TYR     HA  301   4.128   3.612   4.978
+   20TYR     CB  302   4.105   3.636   4.774
+   20TYR    HB1  303   4.196   3.605   4.747
+   20TYR    HB2  304   4.039   3.607   4.705
+   20TYR     CG  305   4.104   3.787   4.781
+   20TYR    CD1  306   4.212   3.851   4.843
+   20TYR    HD1  307   4.285   3.796   4.885
+   20TYR    CD2  308   3.996   3.862   4.736
+   20TYR    HD2  309   3.916   3.817   4.697
+   20TYR    CE1  310   4.219   3.990   4.846
+   20TYR    HE1  311   4.302   4.036   4.878
+   20TYR    CE2  312   4.000   4.002   4.745
+   20TYR    HE2  313   3.925   4.057   4.708
+   20TYR     CZ  314   4.108   4.064   4.805
+   20TYR     OH  315   4.112   4.199   4.820
+   20TYR     HH  316   4.026   4.238   4.786
+   20TYR      C  317   3.921   3.596   4.943
+   20TYR      O  318   3.827   3.549   4.879
+   21ARG      N  319   3.907   3.676   5.047
+   21ARG      H  320   3.989   3.710   5.093
+   21ARG     CA  321   3.775   3.717   5.099
+   21ARG     HA  322   3.795   3.767   5.183
+   21ARG     CB  323   3.699   3.819   5.012
+   21ARG    HB1  324   3.706   3.789   4.917
+   21ARG    HB2  325   3.603   3.818   5.040
+   21ARG     CG  326   3.749   3.961   5.021
+   21ARG    HG1  327   3.849   3.960   5.017
+   21ARG    HG2  328   3.713   4.011   4.941
+   21ARG     CD  329   3.709   4.037   5.144
+   21ARG    HD1  330   3.645   4.111   5.121
+   21ARG    HD2  331   3.667   3.977   5.211
+   21ARG     NE  332   3.830   4.094   5.199
+   21ARG     HE  333   3.852   4.053   5.288
+   21ARG     CZ  334   3.920   4.185   5.165
+   21ARG    NH1  335   4.048   4.148   5.152
+   21ARG   HH11  336   4.074   4.052   5.168
+   21ARG   HH12  337   4.118   4.215   5.126
+   21ARG    NH2  338   3.892   4.306   5.116
+   21ARG   HH21  339   3.797   4.334   5.104
+   21ARG   HH22  340   3.966   4.368   5.093
+   21ARG      C  341   3.694   3.593   5.129
+   21ARG      O  342   3.571   3.595   5.128
+   22GLY      N  343   3.767   3.487   5.167
+   22GLY      H  344   3.866   3.492   5.159
+   22GLY     CA  345   3.708   3.364   5.219
+   22GLY    HA1  346   3.775   3.323   5.282
+   22GLY    HA2  347   3.626   3.389   5.269
+   22GLY      C  348   3.673   3.264   5.111
+   22GLY      O  349   3.606   3.164   5.145
+   23TYR      N  350   3.719   3.285   4.989
+   23TYR      H  351   3.777   3.365   4.971
+   23TYR     CA  352   3.687   3.194   4.878
+   23TYR     HA  353   3.618   3.132   4.917
+   23TYR     CB  354   3.633   3.273   4.758
+   23TYR    HB1  355   3.698   3.345   4.737
+   23TYR    HB2  356   3.625   3.211   4.680
+   23TYR     CG  357   3.498   3.336   4.780
+   23TYR    CD1  358   3.383   3.258   4.781
+   23TYR    HD1  359   3.389   3.160   4.761
+   23TYR    CD2  360   3.488   3.472   4.813
+   23TYR    HD2  361   3.570   3.528   4.817
+   23TYR    CE1  362   3.258   3.314   4.809
+   23TYR    HE1  363   3.176   3.257   4.809
+   23TYR    CE2  364   3.363   3.529   4.840
+   23TYR    HE2  365   3.356   3.627   4.860
+   23TYR     CZ  366   3.250   3.450   4.837
+   23TYR     OH  367   3.127   3.506   4.858
+   23TYR     HH  368   3.137   3.603   4.877
+   23TYR      C  369   3.810   3.115   4.830
+   23TYR      O  370   3.902   3.181   4.781
+   24SER      N  371   3.801   2.984   4.848
+   24SER      H  372   3.718   2.945   4.889
+   24SER     CA  373   3.912   2.897   4.808
+   24SER     HA  374   3.993   2.933   4.854
+   24SER     CB  375   3.890   2.755   4.858
+   24SER    HB1  376   3.969   2.698   4.836
+   24SER    HB2  377   3.875   2.755   4.957
+   24SER     OG  378   3.778   2.696   4.798
+   24SER     HG  379   3.767   2.603   4.833
+   24SER      C  380   3.934   2.900   4.656
+   24SER      O  381   3.842   2.931   4.581
+   25LEU      N  382   4.057   2.865   4.621
+   25LEU      H  383   4.121   2.833   4.691
+   25LEU     CA  384   4.102   2.871   4.481
+   25LEU     HA  385   4.106   2.967   4.454
+   25LEU     CB  386   4.239   2.803   4.475
+   25LEU    HB1  387   4.301   2.848   4.539
+   25LEU    HB2  388   4.229   2.707   4.501
+   25LEU     CG  389   4.299   2.810   4.336
+   25LEU     HG  390   4.240   2.764   4.269
+   25LEU    CD1  391   4.315   2.955   4.296
+   25LEU   HD11  392   4.355   2.960   4.204
+   25LEU   HD12  393   4.226   2.999   4.296
+   25LEU   HD13  394   4.376   3.001   4.361
+   25LEU    CD2  395   4.438   2.743   4.342
+   25LEU   HD21  396   4.480   2.746   4.252
+   25LEU   HD22  397   4.495   2.792   4.408
+   25LEU   HD23  398   4.428   2.648   4.371
+   25LEU      C  399   4.001   2.806   4.385
+   25LEU      O  400   3.985   2.854   4.273
+   26GLY      N  401   3.948   2.690   4.425
+   26GLY      H  402   3.975   2.652   4.513
+   26GLY     CA  403   3.852   2.618   4.343
+   26GLY    HA1  404   3.902   2.584   4.263
+   26GLY    HA2  405   3.819   2.541   4.397
+   26GLY      C  406   3.732   2.700   4.295
+   26GLY      O  407   3.687   2.687   4.179
+   27ASN      N  408   3.688   2.790   4.383
+   27ASN      H  409   3.731   2.793   4.473
+   27ASN     CA  410   3.581   2.885   4.353
+   27ASN     HA  411   3.500   2.829   4.335
+   27ASN     CB  412   3.546   2.975   4.472
+   27ASN    HB1  413   3.630   3.008   4.516
+   27ASN    HB2  414   3.492   3.053   4.442
+   27ASN     CG  415   3.466   2.889   4.572
+   27ASN    OD1  416   3.349   2.855   4.549
+   27ASN    ND2  417   3.533   2.867   4.684
+   27ASN   HD21  418   3.624   2.905   4.696
+   27ASN   HD22  419   3.492   2.813   4.757
+   27ASN      C  420   3.614   2.963   4.227
+   27ASN      O  421   3.530   2.983   4.139
+   28TRP      N  422   3.732   3.021   4.225
+   28TRP      H  423   3.794   3.004   4.302
+   28TRP     CA  424   3.781   3.109   4.118
+   28TRP     HA  425   3.714   3.181   4.099
+   28TRP     CB  426   3.908   3.176   4.169
+   28TRP    HB1  427   3.976   3.105   4.190
+   28TRP    HB2  428   3.944   3.236   4.097
+   28TRP     CG  429   3.892   3.260   4.292
+   28TRP    CD1  430   3.916   3.224   4.422
+   28TRP    HD1  431   3.947   3.134   4.452
+   28TRP    CD2  432   3.830   3.390   4.296
+   28TRP    NE1  433   3.890   3.331   4.503
+   28TRP    HE1  434   3.912   3.335   4.601
+   28TRP    CE2  435   3.832   3.430   4.431
+   28TRP    CE3  436   3.787   3.479   4.197
+   28TRP    HE3  437   3.793   3.454   4.100
+   28TRP    CZ2  438   3.789   3.556   4.471
+   28TRP    HZ2  439   3.793   3.586   4.566
+   28TRP    CZ3  440   3.738   3.602   4.235
+   28TRP    HZ3  441   3.700   3.665   4.167
+   28TRP    CH2  442   3.741   3.639   4.369
+   28TRP    HH2  443   3.707   3.729   4.395
+   28TRP      C  444   3.792   3.036   3.985
+   28TRP      O  445   3.772   3.094   3.876
+   29VAL      N  446   3.855   2.916   3.993
+   29VAL      H  447   3.891   2.884   4.081
+   29VAL     CA  448   3.871   2.833   3.872
+   29VAL     HA  449   3.915   2.891   3.803
+   29VAL     CB  450   3.963   2.711   3.903
+   29VAL     HB  451   3.926   2.654   3.976
+   29VAL    CG1  452   3.976   2.622   3.781
+   29VAL   HG11  453   4.035   2.544   3.802
+   29VAL   HG12  454   3.886   2.588   3.754
+   29VAL   HG13  455   4.016   2.674   3.705
+   29VAL    CG2  456   4.099   2.767   3.944
+   29VAL   HG21  457   4.161   2.691   3.965
+   29VAL   HG22  458   4.137   2.821   3.869
+   29VAL   HG23  459   4.088   2.825   4.025
+   29VAL      C  460   3.736   2.796   3.810
+   29VAL      O  461   3.715   2.812   3.690
+   30CYS      N  462   3.648   2.753   3.897
+   30CYS      H  463   3.678   2.742   3.992
+   30CYS     CA  464   3.510   2.719   3.866
+   30CYS     HA  465   3.518   2.642   3.803
+   30CYS     CB  466   3.432   2.667   3.984
+   30CYS    HB1  467   3.492   2.598   4.025
+   30CYS    HB2  468   3.425   2.745   4.046
+   30CYS     SG  469   3.270   2.600   3.936
+   30CYS      C  470   3.437   2.834   3.797
+   30CYS      O  471   3.387   2.814   3.684
+   31ALA      N  472   3.451   2.953   3.854
+   31ALA      H  473   3.504   2.960   3.939
+   31ALA     CA  474   3.393   3.075   3.798
+   31ALA     HA  475   3.294   3.059   3.795
+   31ALA     CB  476   3.415   3.195   3.887
+   31ALA    HB1  477   3.373   3.276   3.845
+   31ALA    HB2  478   3.372   3.179   3.976
+   31ALA    HB3  479   3.513   3.211   3.899
+   31ALA      C  480   3.447   3.097   3.655
+   31ALA      O  481   3.365   3.131   3.567
+   32ALA      N  482   3.579   3.097   3.638
+   32ALA      H  483   3.637   3.084   3.719
+   32ALA     CA  484   3.644   3.116   3.509
+   32ALA     HA  485   3.618   3.207   3.477
+   32ALA     CB  486   3.796   3.110   3.527
+   32ALA    HB1  487   3.841   3.122   3.439
+   32ALA    HB2  488   3.825   3.182   3.590
+   32ALA    HB3  489   3.822   3.021   3.565
+   32ALA      C  490   3.592   3.016   3.405
+   32ALA      O  491   3.575   3.048   3.288
+   33LYS      N  492   3.571   2.892   3.448
+   33LYS      H  493   3.589   2.872   3.544
+   33LYS     CA  494   3.524   2.784   3.363
+   33LYS     HA  495   3.595   2.778   3.293
+   33LYS     CB  496   3.520   2.648   3.432
+   33LYS    HB1  497   3.613   2.626   3.460
+   33LYS    HB2  498   3.462   2.657   3.513
+   33LYS     CG  499   3.468   2.532   3.348
+   33LYS    HG1  500   3.468   2.450   3.406
+   33LYS    HG2  501   3.374   2.553   3.321
+   33LYS     CD  502   3.548   2.502   3.222
+   33LYS    HD1  503   3.566   2.587   3.173
+   33LYS    HD2  504   3.634   2.458   3.247
+   33LYS     CE  505   3.467   2.408   3.134
+   33LYS    HE1  506   3.439   2.329   3.188
+   33LYS    HE2  507   3.385   2.457   3.102
+   33LYS     NZ  508   3.540   2.360   3.015
+   33LYS    HZ1  509   3.481   2.299   2.961
+   33LYS    HZ2  510   3.567   2.438   2.958
+   33LYS    HZ3  511   3.622   2.310   3.044
+   33LYS      C  512   3.388   2.818   3.301
+   33LYS      O  513   3.379   2.813   3.178
+   34PHE      N  514   3.295   2.857   3.385
+   34PHE      H  515   3.320   2.875   3.481
+   34PHE     CA  516   3.155   2.874   3.342
+   34PHE     HA  517   3.136   2.814   3.265
+   34PHE     CB  518   3.061   2.829   3.454
+   34PHE    HB1  519   3.089   2.871   3.540
+   34PHE    HB2  520   2.967   2.858   3.432
+   34PHE     CG  521   3.062   2.679   3.470
+   34PHE    CD1  522   3.019   2.597   3.366
+   34PHE    HD1  523   2.976   2.637   3.285
+   34PHE    CD2  524   3.125   2.625   3.582
+   34PHE    HD2  525   3.158   2.685   3.655
+   34PHE    CE1  526   3.035   2.458   3.376
+   34PHE    HE1  527   3.008   2.399   3.300
+   34PHE    CE2  528   3.142   2.486   3.593
+   34PHE    HE2  529   3.191   2.448   3.671
+   34PHE     CZ  530   3.090   2.403   3.493
+   34PHE     HZ  531   3.092   2.303   3.506
+   34PHE      C  532   3.133   3.013   3.283
+   34PHE      O  533   3.048   3.031   3.191
+   35GLU      N  534   3.223   3.103   3.322
+   35GLU      H  535   3.295   3.079   3.387
+   35GLU     CA  536   3.216   3.241   3.267
+   35GLU     HA  537   3.116   3.252   3.267
+   35GLU     CB  538   3.268   3.351   3.356
+   35GLU    HB1  539   3.362   3.327   3.380
+   35GLU    HB2  540   3.267   3.435   3.302
+   35GLU     CG  541   3.197   3.383   3.486
+   35GLU    HG1  542   3.188   3.297   3.536
+   35GLU    HG2  543   3.257   3.445   3.537
+   35GLU     CD  544   3.061   3.447   3.481
+   35GLU    OE1  545   3.039   3.498   3.369
+   35GLU    OE2  546   2.993   3.465   3.580
+   35GLU      C  547   3.264   3.256   3.125
+   35GLU      O  548   3.199   3.313   3.036
+   36SER      N  549   3.385   3.210   3.100
+   36SER      H  550   3.429   3.160   3.174
+   36SER     CA  551   3.461   3.224   2.977
+   36SER     HA  552   3.390   3.260   2.917
+   36SER     CB  553   3.581   3.315   3.002
+   36SER    HB1  554   3.630   3.332   2.916
+   36SER    HB2  555   3.552   3.402   3.041
+   36SER     OG  556   3.673   3.257   3.092
+   36SER     HG  557   3.750   3.319   3.106
+   36SER      C  558   3.512   3.096   2.910
+   36SER      O  559   3.573   3.108   2.803
+   37ASN      N  560   3.494   2.984   2.974
+   37ASN      H  561   3.431   2.984   3.052
+   37ASN     CA  562   3.561   2.859   2.937
+   37ASN     HA  563   3.542   2.791   3.009
+   37ASN     CB  564   3.501   2.811   2.805
+   37ASN    HB1  565   3.404   2.836   2.803
+   37ASN    HB2  566   3.549   2.856   2.730
+   37ASN     CG  567   3.514   2.660   2.789
+   37ASN    OD1  568   3.562   2.589   2.878
+   37ASN    ND2  569   3.485   2.613   2.668
+   37ASN   HD21  570   3.457   2.675   2.595
+   37ASN   HD22  571   3.491   2.514   2.650
+   37ASN      C  572   3.713   2.871   2.937
+   37ASN      O  573   3.779   2.825   2.842
+   38PHE      N  574   3.767   2.950   3.029
+   38PHE      H  575   3.707   2.996   3.094
+   38PHE     CA  576   3.911   2.973   3.039
+   38PHE     HA  577   3.916   3.031   3.121
+   38PHE     CB  578   3.989   2.844   3.062
+   38PHE    HB1  579   3.980   2.787   2.981
+   38PHE    HB2  580   4.086   2.868   3.075
+   38PHE     CG  581   3.947   2.763   3.181
+   38PHE    CD1  582   3.908   2.819   3.301
+   38PHE    HD1  583   3.904   2.919   3.309
+   38PHE    CD2  584   3.949   2.622   3.168
+   38PHE    HD2  585   3.976   2.580   3.082
+   38PHE    CE1  586   3.875   2.743   3.411
+   38PHE    HE1  587   3.846   2.787   3.496
+   38PHE    CE2  588   3.912   2.543   3.278
+   38PHE    HE2  589   3.906   2.444   3.268
+   38PHE     CZ  590   3.882   2.603   3.402
+   38PHE     HZ  591   3.865   2.546   3.483
+   38PHE      C  592   3.970   3.052   2.922
+   38PHE      O  593   4.090   3.041   2.897
+   39ASN      N  594   3.892   3.141   2.864
+   39ASN      H  595   3.800   3.156   2.901
+   39ASN     CA  596   3.932   3.219   2.747
+   39ASN     HA  597   4.022   3.187   2.717
+   39ASN     CB  598   3.839   3.192   2.630
+   39ASN    HB1  599   3.824   3.093   2.625
+   39ASN    HB2  600   3.751   3.237   2.649
+   39ASN     CG  601   3.886   3.239   2.495
+   39ASN    OD1  602   3.956   3.337   2.471
+   39ASN    ND2  603   3.856   3.148   2.402
+   39ASN   HD21  604   3.809   3.064   2.427
+   39ASN   HD22  605   3.881   3.165   2.306
+   39ASN      C  606   3.952   3.365   2.785
+   39ASN      O  607   3.852   3.427   2.825
+   40THR      N  608   4.075   3.411   2.774
+   40THR      H  609   4.146   3.348   2.746
+   40THR     CA  610   4.112   3.549   2.801
+   40THR     HA  611   4.064   3.560   2.888
+   40THR     CB  612   4.266   3.572   2.825
+   40THR     HB  613   4.283   3.658   2.873
+   40THR    OG1  614   4.325   3.578   2.689
+   40THR    HG1  615   4.424   3.592   2.696
+   40THR    CG2  616   4.339   3.474   2.918
+   40THR   HG21  617   4.436   3.499   2.924
+   40THR   HG22  618   4.298   3.477   3.009
+   40THR   HG23  619   4.332   3.381   2.881
+   40THR      C  620   4.048   3.651   2.708
+   40THR      O  621   4.030   3.767   2.746
+   41GLN      N  622   3.998   3.605   2.596
+   41GLN      H  623   3.991   3.506   2.585
+   41GLN     CA  624   3.950   3.691   2.486
+   41GLN     HA  625   3.989   3.781   2.508
+   41GLN     CB  626   4.003   3.644   2.350
+   41GLN    HB1  627   3.981   3.547   2.339
+   41GLN    HB2  628   3.958   3.696   2.278
+   41GLN     CG  629   4.153   3.662   2.339
+   41GLN    HG1  630   4.193   3.676   2.430
+   41GLN    HG2  631   4.195   3.583   2.295
+   41GLN     CD  632   4.174   3.786   2.254
+   41GLN    OE1  633   4.134   3.793   2.138
+   41GLN    NE2  634   4.226   3.885   2.325
+   41GLN   HE21  635   4.245   3.872   2.422
+   41GLN   HE22  636   4.245   3.973   2.281
+   41GLN      C  637   3.797   3.700   2.480
+   41GLN      O  638   3.748   3.764   2.383
+   42ALA      N  639   3.731   3.626   2.566
+   42ALA      H  640   3.781   3.574   2.635
+   42ALA     CA  641   3.584   3.620   2.561
+   42ALA     HA  642   3.559   3.588   2.469
+   42ALA     CB  643   3.533   3.522   2.667
+   42ALA    HB1  644   3.434   3.518   2.664
+   42ALA    HB2  645   3.571   3.431   2.650
+   42ALA    HB3  646   3.563   3.554   2.758
+   42ALA      C  647   3.524   3.759   2.586
+   42ALA      O  648   3.562   3.831   2.679
+   43THR      N  649   3.426   3.791   2.503
+   43THR      H  650   3.408   3.731   2.425
+   43THR     CA  651   3.342   3.911   2.519
+   43THR     HA  652   3.361   3.936   2.615
+   43THR     CB  653   3.379   4.035   2.430
+   43THR     HB  654   3.324   4.115   2.450
+   43THR    OG1  655   3.353   3.994   2.291
+   43THR    HG1  656   3.376   4.070   2.230
+   43THR    CG2  657   3.523   4.083   2.449
+   43THR   HG21  658   3.540   4.162   2.389
+   43THR   HG22  659   3.536   4.110   2.544
+   43THR   HG23  660   3.586   4.010   2.426
+   43THR      C  661   3.196   3.873   2.496
+   43THR      O  662   3.170   3.789   2.408
+   44ASN      N  663   3.107   3.936   2.570
+   44ASN      H  664   3.139   4.003   2.638
+   44ASN     CA  665   2.962   3.912   2.556
+   44ASN     HA  666   2.946   3.872   2.466
+   44ASN     CB  667   2.914   3.810   2.659
+   44ASN    HB1  668   2.956   3.722   2.640
+   44ASN    HB2  669   2.940   3.841   2.750
+   44ASN     CG  670   2.763   3.794   2.655
+   44ASN    OD1  671   2.711   3.734   2.559
+   44ASN    ND2  672   2.689   3.855   2.748
+   44ASN   HD21  673   2.733   3.910   2.819
+   44ASN   HD22  674   2.589   3.845   2.747
+   44ASN      C  675   2.888   4.046   2.571
+   44ASN      O  676   2.915   4.122   2.664
+   45ARG      N  677   2.804   4.074   2.475
+   45ARG      H  678   2.790   4.005   2.403
+   45ARG     CA  679   2.728   4.198   2.465
+   45ARG     HA  680   2.782   4.268   2.513
+   45ARG     CB  681   2.712   4.246   2.321
+   45ARG    HB1  682   2.798   4.288   2.290
+   45ARG    HB2  683   2.691   4.167   2.262
+   45ARG     CG  684   2.599   4.348   2.311
+   45ARG    HG1  685   2.575   4.364   2.216
+   45ARG    HG2  686   2.519   4.315   2.360
+   45ARG     CD  687   2.648   4.475   2.374
+   45ARG    HD1  688   2.572   4.535   2.399
+   45ARG    HD2  689   2.704   4.457   2.455
+   45ARG     NE  690   2.729   4.538   2.269
+   45ARG     HE  691   2.829   4.542   2.274
+   45ARG     CZ  692   2.660   4.589   2.165
+   45ARG    NH1  693   2.527   4.595   2.157
+   45ARG   HH11  694   2.471   4.560   2.232
+   45ARG   HH12  695   2.483   4.635   2.076
+   45ARG    NH2  696   2.735   4.632   2.064
+   45ARG   HH21  697   2.835   4.624   2.069
+   45ARG   HH22  698   2.692   4.671   1.983
+   45ARG      C  699   2.594   4.178   2.534
+   45ARG      O  700   2.538   4.068   2.524
+   46ASN      N  701   2.553   4.279   2.612
+   46ASN      H  702   2.608   4.362   2.617
+   46ASN     CA  703   2.428   4.269   2.689
+   46ASN     HA  704   2.393   4.177   2.675
+   46ASN     CB  705   2.456   4.285   2.837
+   46ASN    HB1  706   2.493   4.377   2.852
+   46ASN    HB2  707   2.368   4.276   2.886
+   46ASN     CG  708   2.552   4.186   2.899
+   46ASN    OD1  709   2.664   4.228   2.932
+   46ASN    ND2  710   2.510   4.060   2.907
+   46ASN   HD21  711   2.420   4.035   2.873
+   46ASN   HD22  712   2.570   3.990   2.947
+   46ASN      C  713   2.324   4.368   2.636
+   46ASN      O  714   2.360   4.472   2.579
+   47THR      N  715   2.201   4.345   2.678
+   47THR      H  716   2.186   4.267   2.739
+   47THR     CA  717   2.085   4.427   2.642
+   47THR     HA  718   2.092   4.428   2.543
+   47THR     CB  719   1.948   4.364   2.688
+   47THR     HB  720   1.867   4.407   2.649
+   47THR    OG1  721   1.949   4.382   2.833
+   47THR    HG1  722   1.865   4.344   2.871
+   47THR    CG2  723   1.931   4.217   2.648
+   47THR   HG21  724   1.842   4.184   2.680
+   47THR   HG22  725   1.936   4.209   2.549
+   47THR   HG23  726   2.004   4.163   2.690
+   47THR      C  727   2.098   4.573   2.686
+   47THR      O  728   2.058   4.659   2.606
+   48ASP      N  729   2.161   4.600   2.799
+   48ASP      H  730   2.193   4.522   2.853
+   48ASP     CA  731   2.186   4.734   2.850
+   48ASP     HA  732   2.102   4.778   2.820
+   48ASP     CB  733   2.200   4.735   3.003
+   48ASP    HB1  734   2.192   4.830   3.035
+   48ASP    HB2  735   2.127   4.680   3.043
+   48ASP     CG  736   2.335   4.679   3.050
+   48ASP    OD1  737   2.408   4.622   2.968
+   48ASP    OD2  738   2.373   4.706   3.166
+   48ASP      C  739   2.299   4.813   2.785
+   48ASP      O  740   2.323   4.924   2.836
+   49GLY      N  741   2.363   4.764   2.681
+   49GLY      H  742   2.335   4.674   2.646
+   49GLY     CA  743   2.472   4.832   2.612
+   49GLY    HA1  744   2.463   4.812   2.515
+   49GLY    HA2  745   2.459   4.930   2.628
+   49GLY      C  746   2.613   4.794   2.657
+   49GLY      O  747   2.715   4.831   2.598
+   50SER      N  748   2.615   4.728   2.774
+   50SER      H  749   2.529   4.708   2.819
+   50SER     CA  750   2.742   4.685   2.839
+   50SER     HA  751   2.808   4.757   2.825
+   50SER     CB  752   2.725   4.671   2.989
+   50SER    HB1  753   2.814   4.663   3.033
+   50SER    HB2  754   2.676   4.750   3.026
+   50SER     OG  755   2.651   4.555   3.021
+   50SER     HG  756   2.641   4.548   3.120
+   50SER      C  757   2.796   4.558   2.773
+   50SER      O  758   2.725   4.488   2.697
+   51THR      N  759   2.925   4.539   2.794
+   51THR      H  760   2.977   4.608   2.843
+   51THR     CA  761   2.995   4.418   2.747
+   51THR     HA  762   2.927   4.351   2.716
+   51THR     CB  763   3.088   4.453   2.625
+   51THR     HB  764   3.160   4.519   2.648
+   51THR    OG1  765   3.008   4.520   2.526
+   51THR    HG1  766   3.065   4.543   2.447
+   51THR    CG2  767   3.167   4.332   2.572
+   51THR   HG21  768   3.224   4.360   2.495
+   51THR   HG22  769   3.224   4.295   2.645
+   51THR   HG23  770   3.102   4.262   2.541
+   51THR      C  771   3.070   4.359   2.867
+   51THR      O  772   3.114   4.433   2.955
+   52ASP      N  773   3.069   4.227   2.874
+   52ASP      H  774   3.010   4.176   2.812
+   52ASP     CA  775   3.151   4.152   2.971
+   52ASP     HA  776   3.168   4.210   3.050
+   52ASP     CB  777   3.075   4.027   3.012
+   52ASP    HB1  778   3.063   3.968   2.932
+   52ASP    HB2  779   3.127   3.978   3.082
+   52ASP     CG  780   2.938   4.061   3.067
+   52ASP    OD1  781   2.920   4.155   3.143
+   52ASP    OD2  782   2.850   3.976   3.045
+   52ASP      C  783   3.282   4.111   2.904
+   52ASP      O  784   3.283   4.069   2.786
+   53TYR      N  785   3.390   4.135   2.976
+   53TYR      H  786   3.379   4.164   3.072
+   53TYR     CA  787   3.526   4.122   2.922
+   53TYR     HA  788   3.508   4.087   2.830
+   53TYR     CB  789   3.597   4.259   2.918
+   53TYR    HB1  790   3.591   4.301   3.009
+   53TYR    HB2  791   3.693   4.244   2.895
+   53TYR     CG  792   3.542   4.358   2.818
+   53TYR    CD1  793   3.582   4.362   2.685
+   53TYR    HD1  794   3.652   4.298   2.653
+   53TYR    CD2  795   3.449   4.453   2.862
+   53TYR    HD2  796   3.425   4.456   2.959
+   53TYR    CE1  797   3.527   4.454   2.595
+   53TYR    HE1  798   3.554   4.454   2.499
+   53TYR    CE2  799   3.389   4.542   2.774
+   53TYR    HE2  800   3.315   4.602   2.805
+   53TYR     CZ  801   3.434   4.547   2.642
+   53TYR     OH  802   3.384   4.642   2.558
+   53TYR     HH  803   3.319   4.700   2.607
+   53TYR      C  804   3.614   4.021   2.996
+   53TYR      O  805   3.627   4.023   3.118
+   54GLY      N  806   3.673   3.934   2.918
+   54GLY      H  807   3.640   3.928   2.824
+   54GLY     CA  808   3.783   3.845   2.955
+   54GLY    HA1  809   3.825   3.815   2.869
+   54GLY    HA2  810   3.848   3.901   3.006
+   54GLY      C  811   3.748   3.722   3.038
+   54GLY      O  812   3.632   3.678   3.041
+   55ILE      N  813   3.854   3.671   3.099
+   55ILE      H  814   3.941   3.720   3.097
+   55ILE     CA  815   3.843   3.541   3.168
+   55ILE     HA  816   3.803   3.480   3.100
+   55ILE     CB  817   3.987   3.496   3.211
+   55ILE     HB  818   4.059   3.510   3.143
+   55ILE    CG1  819   3.977   3.343   3.235
+   55ILE   HG11  820   3.934   3.329   3.325
+   55ILE   HG12  821   3.917   3.305   3.164
+   55ILE    CG2  822   4.038   3.583   3.328
+   55ILE   HG21  823   4.129   3.553   3.355
+   55ILE   HG22  824   4.041   3.679   3.300
+   55ILE   HG23  825   3.976   3.573   3.406
+   55ILE     CD  826   4.108   3.264   3.233
+   55ILE    HD1  827   4.089   3.167   3.250
+   55ILE    HD2  828   4.152   3.274   3.144
+   55ILE    HD3  829   4.169   3.299   3.304
+   55ILE      C  830   3.740   3.537   3.280
+   55ILE      O  831   3.675   3.432   3.298
+   56LEU      N  832   3.720   3.650   3.343
+   56LEU      H  833   3.776   3.730   3.321
+   56LEU     CA  834   3.615   3.662   3.447
+   56LEU     HA  835   3.576   3.571   3.460
+   56LEU     CB  836   3.680   3.704   3.579
+   56LEU    HB1  837   3.737   3.785   3.562
+   56LEU    HB2  838   3.606   3.729   3.643
+   56LEU     CG  839   3.767   3.597   3.647
+   56LEU     HG  840   3.839   3.561   3.587
+   56LEU    CD1  841   3.831   3.662   3.768
+   56LEU   HD11  842   3.889   3.595   3.815
+   56LEU   HD12  843   3.887   3.739   3.739
+   56LEU   HD13  844   3.760   3.693   3.830
+   56LEU    CD2  845   3.679   3.480   3.686
+   56LEU   HD21  846   3.735   3.409   3.730
+   56LEU   HD22  847   3.609   3.511   3.750
+   56LEU   HD23  848   3.635   3.442   3.605
+   56LEU      C  849   3.496   3.746   3.401
+   56LEU      O  850   3.414   3.773   3.490
+   57GLN      N  851   3.484   3.772   3.272
+   57GLN      H  852   3.558   3.746   3.210
+   57GLN     CA  853   3.365   3.840   3.220
+   57GLN     HA  854   3.388   3.877   3.130
+   57GLN     CB  855   3.250   3.738   3.212
+   57GLN    HB1  856   3.246   3.687   3.298
+   57GLN    HB2  857   3.164   3.787   3.198
+   57GLN     CG  858   3.271   3.641   3.097
+   57GLN    HG1  859   3.361   3.598   3.108
+   57GLN    HG2  860   3.200   3.571   3.101
+   57GLN     CD  861   3.266   3.706   2.960
+   57GLN    OE1  862   3.155   3.722   2.908
+   57GLN    NE2  863   3.379   3.742   2.902
+   57GLN   HE21  864   3.467   3.727   2.948
+   57GLN   HE22  865   3.377   3.785   2.812
+   57GLN      C  866   3.326   3.956   3.311
+   57GLN      O  867   3.210   3.965   3.358
+   58ILE      N  868   3.414   4.053   3.324
+   58ILE      H  869   3.503   4.043   3.278
+   58ILE     CA  870   3.391   4.174   3.402
+   58ILE     HA  871   3.331   4.148   3.478
+   58ILE     CB  872   3.528   4.228   3.454
+   58ILE     HB  873   3.598   4.230   3.382
+   58ILE    CG1  874   3.573   4.134   3.569
+   58ILE   HG11  875   3.518   4.153   3.650
+   58ILE   HG12  876   3.560   4.039   3.540
+   58ILE    CG2  877   3.516   4.376   3.498
+   58ILE   HG21  878   3.605   4.408   3.530
+   58ILE   HG22  879   3.486   4.431   3.420
+   58ILE   HG23  880   3.449   4.383   3.571
+   58ILE     CD  881   3.723   4.157   3.603
+   58ILE    HD1  882   3.750   4.096   3.677
+   58ILE    HD2  883   3.779   4.139   3.522
+   58ILE    HD3  884   3.736   4.252   3.632
+   58ILE      C  885   3.318   4.278   3.317
+   58ILE      O  886   3.353   4.303   3.200
+   59ASN      N  887   3.213   4.329   3.377
+   59ASN      H  888   3.199   4.310   3.474
+   59ASN     CA  889   3.113   4.413   3.308
+   59ASN     HA  890   3.108   4.381   3.213
+   59ASN     CB  891   2.978   4.393   3.379
+   59ASN    HB1  892   2.959   4.295   3.383
+   59ASN    HB2  893   2.985   4.430   3.471
+   59ASN     CG  894   2.863   4.461   3.308
+   59ASN    OD1  895   2.844   4.579   3.343
+   59ASN    ND2  896   2.814   4.394   3.206
+   59ASN   HD21  897   2.852   4.306   3.180
+   59ASN   HD22  898   2.737   4.432   3.154
+   59ASN      C  899   3.153   4.559   3.294
+   59ASN      O  900   3.190   4.623   3.393
+   60SER      N  901   3.125   4.610   3.173
+   60SER      H  902   3.083   4.552   3.103
+   60SER     CA  903   3.155   4.753   3.142
+   60SER     HA  904   3.244   4.762   3.187
+   60SER     CB  905   3.162   4.776   2.992
+   60SER    HB1  906   3.195   4.869   2.974
+   60SER    HB2  907   3.225   4.710   2.951
+   60SER     OG  908   3.041   4.763   2.923
+   60SER     HG  909   3.057   4.780   2.825
+   60SER      C  910   3.067   4.861   3.203
+   60SER      O  911   3.103   4.980   3.190
+   61ARG      N  912   2.951   4.828   3.253
+   61ARG      H  913   2.918   4.734   3.244
+   61ARG     CA  914   2.867   4.927   3.324
+   61ARG     HA  915   2.867   5.005   3.261
+   61ARG     CB  916   2.725   4.882   3.342
+   61ARG    HB1  917   2.695   4.835   3.258
+   61ARG    HB2  918   2.722   4.817   3.418
+   61ARG     CG  919   2.630   4.997   3.371
+   61ARG    HG1  920   2.665   5.056   3.443
+   61ARG    HG2  921   2.612   5.051   3.289
+   61ARG     CD  922   2.504   4.928   3.417
+   61ARG    HD1  923   2.464   4.875   3.341
+   61ARG    HD2  924   2.525   4.866   3.493
+   61ARG     NE  925   2.408   5.027   3.461
+   61ARG     HE  926   2.439   5.117   3.494
+   61ARG     CZ  927   2.277   4.997   3.456
+   61ARG    NH1  928   2.242   4.888   3.389
+   61ARG   HH11  929   2.312   4.832   3.344
+   61ARG   HH12  930   2.146   4.862   3.383
+   61ARG    NH2  931   2.191   5.087   3.502
+   61ARG   HH21  932   2.223   5.174   3.539
+   61ARG   HH22  933   2.092   5.067   3.500
+   61ARG      C  934   2.926   4.973   3.456
+   61ARG      O  935   2.926   5.095   3.479
+   62TRP      N  936   2.975   4.882   3.540
+   62TRP      H  937   2.975   4.786   3.512
+   62TRP     CA  938   3.030   4.918   3.670
+   62TRP     HA  939   2.993   5.011   3.680
+   62TRP     CB  940   2.981   4.823   3.780
+   62TRP    HB1  941   3.028   4.735   3.770
+   62TRP    HB2  942   3.003   4.862   3.870
+   62TRP     CG  943   2.834   4.798   3.777
+   62TRP    CD1  944   2.770   4.687   3.731
+   62TRP    HD1  945   2.815   4.602   3.704
+   62TRP    CD2  946   2.731   4.892   3.810
+   62TRP    NE1  947   2.634   4.708   3.728
+   62TRP    HE1  948   2.566   4.642   3.695
+   62TRP    CE2  949   2.607   4.832   3.777
+   62TRP    CE3  950   2.731   5.020   3.864
+   62TRP    HE3  951   2.817   5.066   3.886
+   62TRP    CZ2  952   2.485   4.895   3.798
+   62TRP    HZ2  953   2.399   4.849   3.777
+   62TRP    CZ3  954   2.610   5.083   3.886
+   62TRP    HZ3  955   2.608   5.173   3.929
+   62TRP    CH2  956   2.489   5.023   3.848
+   62TRP    HH2  957   2.403   5.074   3.859
+   62TRP      C  958   3.183   4.926   3.677
+   62TRP      O  959   3.230   5.002   3.764
+   63TRP      N  960   3.252   4.835   3.609
+   63TRP      H  961   3.207   4.788   3.533
+   63TRP     CA  962   3.389   4.802   3.639
+   63TRP     HA  963   3.391   4.868   3.714
+   63TRP     CB  964   3.405   4.654   3.678
+   63TRP    HB1  965   3.399   4.598   3.596
+   63TRP    HB2  966   3.494   4.641   3.721
+   63TRP     CG  967   3.302   4.605   3.774
+   63TRP    CD1  968   3.194   4.524   3.745
+   63TRP    HD1  969   3.171   4.490   3.653
+   63TRP    CD2  970   3.290   4.635   3.912
+   63TRP    NE1  971   3.122   4.496   3.857
+   63TRP    HE1  972   3.045   4.434   3.863
+   63TRP    CE2  973   3.174   4.569   3.960
+   63TRP    CE3  974   3.367   4.710   3.999
+   63TRP    HE3  975   3.450   4.756   3.967
+   63TRP    CZ2  976   3.137   4.575   4.095
+   63TRP    HZ2  977   3.057   4.526   4.129
+   63TRP    CZ3  978   3.328   4.721   4.132
+   63TRP    HZ3  979   3.381   4.778   4.195
+   63TRP    CH2  980   3.216   4.653   4.179
+   63TRP    HH2  981   3.191   4.661   4.275
+   63TRP      C  982   3.507   4.854   3.562
+   63TRP      O  983   3.612   4.880   3.624
+   64CYS      N  984   3.494   4.853   3.432
+   64CYS      H  985   3.410   4.815   3.393
+   64CYS     CA  986   3.596   4.905   3.340
+   64CYS     HA  987   3.664   4.956   3.393
+   64CYS     CB  988   3.662   4.788   3.268
+   64CYS    HB1  989   3.734   4.832   3.214
+   64CYS    HB2  990   3.703   4.736   3.342
+   64CYS     SG  991   3.554   4.685   3.166
+   64CYS      C  992   3.530   4.998   3.238
+   64CYS      O  993   3.408   4.993   3.220
+   65ASN      N  994   3.614   5.079   3.176
+   65ASN      H  995   3.711   5.074   3.198
+   65ASN     CA  996   3.568   5.175   3.075
+   65ASN     HA  997   3.469   5.182   3.089
+   65ASN     CB  998   3.636   5.311   3.096
+   65ASN    HB1  999   3.611   5.349   3.185
+   65ASN    HB2 1000   3.735   5.301   3.091
+   65ASN     CG 1001   3.589   5.404   2.985
+   65ASN    OD1 1002   3.472   5.418   2.953
+   65ASN    ND2 1003   3.689   5.456   2.914
+   65ASN   HD21 1004   3.784   5.432   2.937
+   65ASN   HD22 1005   3.671   5.518   2.839
+   65ASN      C 1006   3.596   5.127   2.933
+   65ASN      O 1007   3.711   5.094   2.902
+   66ASP      N 1008   3.490   5.110   2.855
+   66ASP      H 1009   3.398   5.119   2.894
+   66ASP     CA 1010   3.508   5.080   2.712
+   66ASP     HA 1011   3.607   5.071   2.700
+   66ASP     CB 1012   3.444   4.948   2.678
+   66ASP    HB1 1013   3.472   4.923   2.585
+   66ASP    HB2 1014   3.477   4.879   2.742
+   66ASP     CG 1015   3.293   4.952   2.684
+   66ASP    OD1 1016   3.227   5.052   2.713
+   66ASP    OD2 1017   3.243   4.839   2.662
+   66ASP      C 1018   3.464   5.194   2.621
+   66ASP      O 1019   3.470   5.176   2.500
+   67GLY      N 1020   3.421   5.303   2.681
+   67GLY      H 1021   3.417   5.303   2.781
+   67GLY     CA 1022   3.380   5.423   2.609
+   67GLY    HA1 1023   3.369   5.494   2.678
+   67GLY    HA2 1024   3.455   5.446   2.548
+   67GLY      C 1025   3.252   5.417   2.527
+   67GLY      O 1026   3.217   5.516   2.461
+   68ARG      N 1027   3.180   5.306   2.532
+   68ARG      H 1028   3.212   5.230   2.588
+   68ARG     CA 1029   3.054   5.293   2.458
+   68ARG     HA 1030   3.031   5.387   2.432
+   68ARG     CB 1031   3.073   5.207   2.333
+   68ARG    HB1 1032   2.986   5.202   2.284
+   68ARG    HB2 1033   3.142   5.249   2.274
+   68ARG     CG 1034   3.118   5.067   2.372
+   68ARG    HG1 1035   3.201   5.073   2.427
+   68ARG    HG2 1036   3.046   5.023   2.426
+   68ARG     CD 1037   3.146   4.981   2.255
+   68ARG    HD1 1038   3.150   5.037   2.172
+   68ARG    HD2 1039   3.233   4.933   2.267
+   68ARG     NE 1040   3.042   4.882   2.239
+   68ARG     HE 1041   3.064   4.793   2.278
+   68ARG     CZ 1042   2.922   4.888   2.182
+   68ARG    NH1 1043   2.848   4.993   2.152
+   68ARG   HH11 1044   2.882   5.085   2.174
+   68ARG   HH12 1045   2.759   4.981   2.109
+   68ARG    NH2 1046   2.888   4.775   2.117
+   68ARG   HH21 1047   2.950   4.697   2.116
+   68ARG   HH22 1048   2.799   4.769   2.071
+   68ARG      C 1049   2.940   5.238   2.543
+   68ARG      O 1050   2.837   5.200   2.488
+   69THR      N 1051   2.957   5.252   2.672
+   69THR      H 1052   3.040   5.297   2.705
+   69THR     CA 1053   2.859   5.203   2.770
+   69THR     HA 1054   2.791   5.157   2.712
+   69THR     CB 1055   2.919   5.100   2.876
+   69THR     HB 1056   2.989   5.137   2.937
+   69THR    OG1 1057   2.983   4.995   2.795
+   69THR    HG1 1058   3.023   4.927   2.856
+   69THR    CG2 1059   2.810   5.048   2.971
+   69THR   HG21 1060   2.851   4.984   3.037
+   69THR   HG22 1061   2.770   5.125   3.021
+   69THR   HG23 1062   2.739   5.001   2.919
+   69THR      C 1063   2.797   5.322   2.845
+   69THR      O 1064   2.866   5.386   2.924
+   70PRO      N 1065   2.667   5.336   2.825
+   70PRO     CA 1066   2.593   5.444   2.894
+   70PRO     HA 1067   2.634   5.535   2.881
+   70PRO     CB 1068   2.454   5.437   2.834
+   70PRO    HB1 1069   2.393   5.382   2.891
+   70PRO    HB2 1070   2.415   5.528   2.822
+   70PRO     CG 1071   2.474   5.371   2.700
+   70PRO    HG1 1072   2.390   5.324   2.671
+   70PRO    HG2 1073   2.499   5.439   2.631
+   70PRO     CD 1074   2.587   5.271   2.721
+   70PRO    HD1 1075   2.553   5.183   2.752
+   70PRO    HD2 1076   2.641   5.259   2.638
+   70PRO      C 1077   2.594   5.414   3.043
+   70PRO      O 1078   2.572   5.298   3.078
+   71GLY      N 1079   2.614   5.511   3.127
+   71GLY      H 1080   2.634   5.601   3.088
+   71GLY     CA 1081   2.612   5.500   3.272
+   71GLY    HA1 1082   2.604   5.593   3.308
+   71GLY    HA2 1083   2.529   5.449   3.295
+   71GLY      C 1084   2.731   5.433   3.338
+   71GLY      O 1085   2.724   5.388   3.454
+   72SER      N 1086   2.840   5.425   3.265
+   72SER      H 1087   2.838   5.466   3.174
+   72SER     CA 1088   2.964   5.360   3.308
+   72SER     HA 1089   2.948   5.263   3.328
+   72SER     CB 1090   3.064   5.362   3.193
+   72SER    HB1 1091   3.043   5.288   3.129
+   72SER    HB2 1092   3.058   5.450   3.146
+   72SER     OG 1093   3.200   5.345   3.233
+   72SER     HG 1094   3.258   5.348   3.152
+   72SER      C 1095   3.012   5.420   3.439
+   72SER      O 1096   3.003   5.544   3.454
+   73ARG      N 1097   3.063   5.339   3.530
+   73ARG      H 1098   3.059   5.241   3.511
+   73ARG     CA 1099   3.123   5.382   3.656
+   73ARG     HA 1100   3.101   5.479   3.646
+   73ARG     CB 1101   3.059   5.317   3.780
+   73ARG    HB1 1102   3.059   5.218   3.767
+   73ARG    HB2 1103   3.116   5.340   3.859
+   73ARG     CG 1104   2.917   5.360   3.811
+   73ARG    HG1 1105   2.864   5.369   3.726
+   73ARG    HG2 1106   2.873   5.293   3.871
+   73ARG     CD 1107   2.919   5.492   3.879
+   73ARG    HD1 1108   2.981   5.486   3.958
+   73ARG    HD2 1109   2.953   5.560   3.815
+   73ARG     NE 1110   2.791   5.539   3.929
+   73ARG     HE 1111   2.772   5.532   4.027
+   73ARG     CZ 1112   2.696   5.592   3.849
+   73ARG    NH1 1113   2.682   5.555   3.721
+   73ARG   HH11 1114   2.743   5.487   3.682
+   73ARG   HH12 1115   2.611   5.597   3.665
+   73ARG    NH2 1116   2.655   5.717   3.882
+   73ARG   HH21 1117   2.695   5.763   3.960
+   73ARG   HH22 1118   2.585   5.762   3.827
+   73ARG      C 1119   3.275   5.368   3.670
+   73ARG      O 1120   3.341   5.437   3.752
+   74ASN      N 1121   3.333   5.276   3.596
+   74ASN      H 1122   3.274   5.223   3.535
+   74ASN     CA 1123   3.476   5.245   3.598
+   74ASN     HA 1124   3.485   5.155   3.556
+   74ASN     CB 1125   3.555   5.341   3.508
+   74ASN    HB1 1126   3.505   5.351   3.422
+   74ASN    HB2 1127   3.560   5.429   3.554
+   74ASN     CG 1128   3.696   5.295   3.476
+   74ASN    OD1 1129   3.730   5.179   3.502
+   74ASN    ND2 1130   3.782   5.381   3.423
+   74ASN   HD21 1131   3.753   5.475   3.405
+   74ASN   HD22 1132   3.875   5.352   3.402
+   74ASN      C 1133   3.530   5.234   3.740
+   74ASN      O 1134   3.624   5.309   3.773
+   75LEU      N 1135   3.470   5.148   3.821
+   75LEU      H 1136   3.394   5.093   3.787
+   75LEU     CA 1137   3.513   5.131   3.960
+   75LEU     HA 1138   3.530   5.223   3.995
+   75LEU     CB 1139   3.399   5.067   4.040
+   75LEU    HB1 1140   3.366   4.987   3.990
+   75LEU    HB2 1141   3.435   5.039   4.129
+   75LEU     CG 1142   3.280   5.162   4.065
+   75LEU     HG 1143   3.260   5.214   3.982
+   75LEU    CD1 1144   3.155   5.081   4.101
+   75LEU   HD11 1145   3.079   5.144   4.116
+   75LEU   HD12 1146   3.133   5.019   4.025
+   75LEU   HD13 1147   3.173   5.028   4.184
+   75LEU    CD2 1148   3.314   5.259   4.178
+   75LEU   HD21 1149   3.236   5.320   4.194
+   75LEU   HD22 1150   3.333   5.207   4.261
+   75LEU   HD23 1151   3.394   5.313   4.153
+   75LEU      C 1152   3.650   5.063   3.975
+   75LEU      O 1153   3.715   5.082   4.081
+   76CYS      N 1154   3.695   4.993   3.873
+   76CYS      H 1155   3.639   4.983   3.791
+   76CYS     CA 1156   3.828   4.930   3.878
+   76CYS     HA 1157   3.839   4.916   3.976
+   76CYS     CB 1158   3.838   4.792   3.815
+   76CYS    HB1 1159   3.798   4.805   3.724
+   76CYS    HB2 1160   3.936   4.777   3.806
+   76CYS     SG 1161   3.757   4.658   3.903
+   76CYS      C 1162   3.937   5.022   3.826
+   76CYS      O 1163   4.055   4.985   3.824
+   77ASN      N 1164   3.894   5.130   3.764
+   77ASN      H 1165   3.796   5.142   3.756
+   77ASN     CA 1166   3.981   5.235   3.707
+   77ASN     HA 1167   3.920   5.300   3.662
+   77ASN     CB 1168   4.057   5.311   3.815
+   77ASN    HB1 1169   3.995   5.329   3.892
+   77ASN    HB2 1170   4.134   5.255   3.847
+   77ASN     CG 1171   4.111   5.443   3.763
+   77ASN    OD1 1172   4.033   5.521   3.707
+   77ASN    ND2 1173   4.241   5.463   3.772
+   77ASN   HD21 1174   4.300   5.393   3.812
+   77ASN   HD22 1175   4.281   5.549   3.738
+   77ASN      C 1176   4.069   5.178   3.597
+   77ASN      O 1177   4.193   5.195   3.598
+   78ILE      N 1178   4.013   5.103   3.505
+   78ILE      H 1179   3.914   5.087   3.510
+   78ILE     CA 1180   4.088   5.040   3.396
+   78ILE     HA 1181   4.172   5.094   3.387
+   78ILE     CB 1182   4.116   4.888   3.429
+   78ILE     HB 1183   4.142   4.837   3.346
+   78ILE    CG1 1184   3.986   4.826   3.482
+   78ILE   HG11 1185   3.962   4.874   3.566
+   78ILE   HG12 1186   3.915   4.841   3.413
+   78ILE    CG2 1187   4.242   4.862   3.515
+   78ILE   HG21 1188   4.252   4.764   3.531
+   78ILE   HG22 1189   4.322   4.897   3.467
+   78ILE   HG23 1190   4.232   4.910   3.602
+   78ILE     CD 1191   3.992   4.674   3.512
+   78ILE    HD1 1192   3.903   4.644   3.546
+   78ILE    HD2 1193   4.014   4.624   3.429
+   78ILE    HD3 1194   4.062   4.656   3.582
+   78ILE      C 1195   4.008   5.047   3.266
+   78ILE      O 1196   3.884   5.031   3.270
+   79PRO      N 1197   4.081   5.041   3.156
+   79PRO     CA 1198   4.017   5.025   3.025
+   79PRO     HA 1199   3.939   5.085   3.009
+   79PRO     CB 1200   4.124   5.059   2.923
+   79PRO    HB1 1201   4.128   4.988   2.852
+   79PRO    HB2 1202   4.105   5.147   2.880
+   79PRO     CG 1203   4.253   5.065   2.996
+   79PRO    HG1 1204   4.309   4.986   2.971
+   79PRO    HG2 1205   4.302   5.149   2.971
+   79PRO     CD 1206   4.226   5.064   3.146
+   79PRO    HD1 1207   4.275   4.991   3.191
+   79PRO    HD2 1208   4.250   5.152   3.187
+   79PRO      C 1209   3.977   4.877   3.022
+   79PRO      O 1210   4.056   4.789   3.067
+   80CYS      N 1211   3.861   4.853   2.964
+   80CYS      H 1212   3.804   4.929   2.933
+   80CYS     CA 1213   3.815   4.714   2.943
+   80CYS     HA 1214   3.812   4.682   3.038
+   80CYS     CB 1215   3.673   4.696   2.892
+   80CYS    HB1 1216   3.676   4.731   2.799
+   80CYS    HB2 1217   3.661   4.597   2.890
+   80CYS     SG 1218   3.545   4.778   2.991
+   80CYS      C 1219   3.913   4.634   2.860
+   80CYS      O 1220   3.919   4.510   2.879
+   81SER      N 1221   3.975   4.691   2.759
+   81SER      H 1222   3.951   4.786   2.739
+   81SER     CA 1223   4.076   4.629   2.674
+   81SER     HA 1224   4.022   4.560   2.626
+   81SER     CB 1225   4.136   4.726   2.572
+   81SER    HB1 1226   4.204   4.681   2.514
+   81SER    HB2 1227   4.065   4.768   2.514
+   81SER     OG 1228   4.201   4.830   2.644
+   81SER     HG 1229   4.242   4.895   2.579
+   81SER      C 1230   4.189   4.565   2.756
+   81SER      O 1231   4.232   4.456   2.711
+   82ALA      N 1232   4.221   4.619   2.872
+   82ALA      H 1233   4.174   4.702   2.903
+   82ALA     CA 1234   4.325   4.558   2.956
+   82ALA     HA 1235   4.402   4.542   2.894
+   82ALA     CB 1236   4.370   4.655   3.065
+   82ALA    HB1 1237   4.441   4.612   3.121
+   82ALA    HB2 1238   4.407   4.738   3.023
+   82ALA    HB3 1239   4.292   4.679   3.123
+   82ALA      C 1240   4.285   4.422   3.013
+   82ALA      O 1241   4.368   4.342   3.059
+   83LEU      N 1242   4.155   4.396   3.015
+   83LEU      H 1243   4.093   4.467   2.981
+   83LEU     CA 1244   4.095   4.271   3.063
+   83LEU     HA 1245   4.152   4.234   3.136
+   83LEU     CB 1246   3.960   4.304   3.124
+   83LEU    HB1 1247   3.904   4.344   3.051
+   83LEU    HB2 1248   3.919   4.218   3.153
+   83LEU     CG 1249   3.949   4.398   3.243
+   83LEU     HG 1250   3.991   4.484   3.213
+   83LEU    CD1 1251   3.802   4.419   3.281
+   83LEU   HD11 1252   3.797   4.481   3.360
+   83LEU   HD12 1253   3.752   4.459   3.204
+   83LEU   HD13 1254   3.761   4.331   3.306
+   83LEU    CD2 1255   4.026   4.349   3.365
+   83LEU   HD21 1256   4.015   4.415   3.440
+   83LEU   HD22 1257   3.990   4.260   3.393
+   83LEU   HD23 1258   4.123   4.340   3.342
+   83LEU      C 1259   4.104   4.158   2.962
+   83LEU      O 1260   4.065   4.044   2.993
+   84LEU      N 1261   4.145   4.189   2.840
+   84LEU      H 1262   4.168   4.284   2.821
+   84LEU     CA 1263   4.159   4.092   2.732
+   84LEU     HA 1264   4.111   4.010   2.765
+   84LEU     CB 1265   4.089   4.141   2.606
+   84LEU    HB1 1266   4.140   4.222   2.575
+   84LEU    HB2 1267   4.098   4.069   2.537
+   84LEU     CG 1268   3.943   4.180   2.610
+   84LEU     HG 1269   3.931   4.247   2.683
+   84LEU    CD1 1270   3.899   4.239   2.475
+   84LEU   HD11 1271   3.803   4.264   2.480
+   84LEU   HD12 1272   3.954   4.320   2.455
+   84LEU   HD13 1273   3.913   4.171   2.403
+   84LEU    CD2 1274   3.858   4.056   2.634
+   84LEU   HD21 1275   3.761   4.082   2.637
+   84LEU   HD22 1276   3.873   3.991   2.560
+   84LEU   HD23 1277   3.884   4.015   2.721
+   84LEU      C 1278   4.303   4.046   2.710
+   84LEU      O 1279   4.331   3.986   2.605
+   85SER      N 1280   4.392   4.082   2.799
+   85SER      H 1281   4.364   4.142   2.874
+   85SER     CA 1282   4.532   4.037   2.794
+   85SER     HA 1283   4.565   4.060   2.703
+   85SER     CB 1284   4.609   4.110   2.904
+   85SER    HB1 1285   4.595   4.209   2.899
+   85SER    HB2 1286   4.583   4.077   2.995
+   85SER     OG 1287   4.746   4.083   2.884
+   85SER     HG 1288   4.800   4.130   2.954
+   85SER      C 1289   4.545   3.886   2.817
+   85SER      O 1290   4.474   3.826   2.899
+   86SER      N 1291   4.660   3.836   2.773
+   86SER      H 1292   4.722   3.895   2.721
+   86SER     CA 1293   4.699   3.696   2.797
+   86SER     HA 1294   4.618   3.642   2.777
+   86SER     CB 1295   4.809   3.649   2.702
+   86SER    HB1 1296   4.861   3.725   2.664
+   86SER    HB2 1297   4.871   3.584   2.746
+   86SER     OG 1298   4.738   3.583   2.598
+   86SER     HG 1299   4.803   3.549   2.530
+   86SER      C 1300   4.737   3.677   2.944
+   86SER      O 1301   4.729   3.567   3.000
+   87ASP      N 1302   4.783   3.786   3.000
+   87ASP      H 1303   4.788   3.868   2.942
+   87ASP     CA 1304   4.826   3.801   3.140
+   87ASP     HA 1305   4.874   3.720   3.173
+   87ASP     CB 1306   4.920   3.923   3.146
+   87ASP    HB1 1307   4.999   3.902   3.088
+   87ASP    HB2 1308   4.871   4.001   3.108
+   87ASP     CG 1309   4.974   3.966   3.280
+   87ASP    OD1 1310   4.932   3.932   3.393
+   87ASP    OD2 1311   5.077   4.042   3.274
+   87ASP      C 1312   4.698   3.828   3.220
+   87ASP      O 1313   4.647   3.938   3.196
+   88ILE      N 1314   4.671   3.747   3.321
+   88ILE      H 1315   4.732   3.671   3.343
+   88ILE     CA 1316   4.549   3.771   3.401
+   88ILE     HA 1317   4.491   3.812   3.332
+   88ILE     CB 1318   4.497   3.636   3.462
+   88ILE     HB 1319   4.412   3.650   3.513
+   88ILE    CG1 1320   4.590   3.582   3.574
+   88ILE   HG11 1321   4.665   3.535   3.528
+   88ILE   HG12 1322   4.625   3.662   3.622
+   88ILE    CG2 1323   4.457   3.536   3.351
+   88ILE   HG21 1324   4.424   3.451   3.392
+   88ILE   HG22 1325   4.384   3.577   3.295
+   88ILE   HG23 1326   4.536   3.517   3.293
+   88ILE     CD 1327   4.534   3.485   3.681
+   88ILE    HD1 1328   4.607   3.460   3.745
+   88ILE    HD2 1329   4.460   3.529   3.731
+   88ILE    HD3 1330   4.500   3.402   3.636
+   88ILE      C 1331   4.556   3.876   3.511
+   88ILE      O 1332   4.458   3.893   3.587
+   89THR      N 1333   4.672   3.941   3.530
+   89THR      H 1334   4.749   3.920   3.470
+   89THR     CA 1335   4.689   4.039   3.636
+   89THR     HA 1336   4.689   3.977   3.715
+   89THR     CB 1337   4.825   4.121   3.625
+   89THR     HB 1338   4.833   4.178   3.543
+   89THR    OG1 1339   4.932   4.021   3.616
+   89THR    HG1 1340   5.020   4.068   3.608
+   89THR    CG2 1341   4.840   4.217   3.744
+   89THR   HG21 1342   4.926   4.268   3.735
+   89THR   HG22 1343   4.763   4.281   3.745
+   89THR   HG23 1344   4.841   4.165   3.829
+   89THR      C 1345   4.572   4.138   3.651
+   89THR      O 1346   4.532   4.160   3.767
+   90ALA      N 1347   4.549   4.210   3.543
+   90ALA      H 1348   4.601   4.192   3.460
+   90ALA     CA 1349   4.446   4.317   3.543
+   90ALA     HA 1350   4.479   4.386   3.608
+   90ALA     CB 1351   4.435   4.383   3.405
+   90ALA    HB1 1352   4.365   4.455   3.408
+   90ALA    HB2 1353   4.523   4.423   3.380
+   90ALA    HB3 1354   4.409   4.314   3.337
+   90ALA      C 1355   4.310   4.269   3.594
+   90ALA      O 1356   4.235   4.329   3.674
+   91SER      N 1357   4.273   4.154   3.537
+   91SER      H 1358   4.335   4.112   3.471
+   91SER     CA 1359   4.147   4.084   3.565
+   91SER     HA 1360   4.076   4.149   3.541
+   91SER     CB 1361   4.126   3.965   3.475
+   91SER    HB1 1362   4.208   3.908   3.476
+   91SER    HB2 1363   4.048   3.912   3.508
+   91SER     OG 1364   4.100   3.995   3.341
+   91SER     HG 1365   4.087   3.911   3.290
+   91SER      C 1366   4.141   4.044   3.714
+   91SER      O 1367   4.039   4.068   3.778
+   92VAL      N 1368   4.248   3.983   3.762
+   92VAL      H 1369   4.324   3.962   3.701
+   92VAL     CA 1370   4.257   3.947   3.905
+   92VAL     HA 1371   4.179   3.888   3.925
+   92VAL     CB 1372   4.387   3.866   3.932
+   92VAL     HB 1373   4.468   3.908   3.891
+   92VAL    CG1 1374   4.411   3.861   4.082
+   92VAL   HG11 1375   4.494   3.809   4.101
+   92VAL   HG12 1376   4.420   3.954   4.117
+   92VAL   HG13 1377   4.333   3.816   4.127
+   92VAL    CG2 1378   4.376   3.729   3.868
+   92VAL   HG21 1379   4.459   3.677   3.886
+   92VAL   HG22 1380   4.297   3.681   3.907
+   92VAL   HG23 1381   4.363   3.739   3.770
+   92VAL      C 1382   4.246   4.073   3.993
+   92VAL      O 1383   4.170   4.064   4.091
+   93ASN      N 1384   4.318   4.178   3.958
+   93ASN      H 1385   4.376   4.173   3.877
+   93ASN     CA 1386   4.314   4.303   4.035
+   93ASN     HA 1387   4.344   4.268   4.124
+   93ASN     CB 1388   4.415   4.409   3.992
+   93ASN    HB1 1389   4.411   4.419   3.892
+   93ASN    HB2 1390   4.392   4.496   4.035
+   93ASN     CG 1391   4.556   4.370   4.031
+   93ASN    OD1 1392   4.653   4.429   3.979
+   93ASN    ND2 1393   4.569   4.281   4.130
+   93ASN   HD21 1394   4.488   4.243   4.174
+   93ASN   HD22 1395   4.660   4.252   4.160
+   93ASN      C 1396   4.173   4.365   4.047
+   93ASN      O 1397   4.134   4.401   4.158
+   94CYS      N 1398   4.108   4.362   3.934
+   94CYS      H 1399   4.152   4.328   3.851
+   94CYS     CA 1400   3.967   4.407   3.930
+   94CYS     HA 1401   3.961   4.494   3.979
+   94CYS     CB 1402   3.927   4.432   3.786
+   94CYS    HB1 1403   3.998   4.493   3.749
+   94CYS    HB2 1404   3.933   4.343   3.741
+   94CYS     SG 1405   3.762   4.505   3.772
+   94CYS      C 1406   3.876   4.315   4.009
+   94CYS      O 1407   3.795   4.365   4.091
+   95ALA      N 1408   3.892   4.185   3.993
+   95ALA      H 1409   3.963   4.153   3.930
+   95ALA     CA 1410   3.811   4.085   4.064
+   95ALA     HA 1411   3.720   4.109   4.031
+   95ALA     CB 1412   3.848   3.941   4.028
+   95ALA    HB1 1413   3.789   3.879   4.079
+   95ALA    HB2 1414   3.834   3.927   3.930
+   95ALA    HB3 1415   3.943   3.924   4.052
+   95ALA      C 1416   3.822   4.095   4.216
+   95ALA      O 1417   3.720   4.080   4.285
+   96LYS      N 1418   3.940   4.125   4.266
+   96LYS      H 1419   4.019   4.128   4.204
+   96LYS     CA 1420   3.961   4.153   4.409
+   96LYS     HA 1421   3.928   4.070   4.453
+   96LYS     CB 1422   4.108   4.173   4.444
+   96LYS    HB1 1423   4.148   4.239   4.380
+   96LYS    HB2 1424   4.114   4.209   4.538
+   96LYS     CG 1425   4.185   4.041   4.437
+   96LYS    HG1 1426   4.154   3.979   4.509
+   96LYS    HG2 1427   4.170   3.999   4.348
+   96LYS     CD 1428   4.334   4.069   4.455
+   96LYS    HD1 1429   4.365   4.125   4.378
+   96LYS    HD2 1430   4.346   4.120   4.540
+   96LYS     CE 1431   4.418   3.944   4.461
+   96LYS    HE1 1432   4.388   3.885   4.536
+   96LYS    HE2 1433   4.412   3.893   4.375
+   96LYS     NZ 1434   4.559   3.986   4.484
+   96LYS    HZ1 1435   4.618   3.906   4.488
+   96LYS    HZ2 1436   4.589   4.045   4.409
+   96LYS    HZ3 1437   4.565   4.037   4.570
+   96LYS      C 1438   3.878   4.274   4.458
+   96LYS      O 1439   3.828   4.263   4.570
+   97LYS      N 1440   3.864   4.372   4.372
+   97LYS      H 1441   3.911   4.368   4.284
+   97LYS     CA 1442   3.779   4.488   4.405
+   97LYS     HA 1443   3.806   4.513   4.498
+   97LYS     CB 1444   3.807   4.608   4.314
+   97LYS    HB1 1445   3.787   4.581   4.220
+   97LYS    HB2 1446   3.747   4.683   4.341
+   97LYS     CG 1447   3.952   4.655   4.323
+   97LYS    HG1 1448   3.970   4.685   4.417
+   97LYS    HG2 1449   4.012   4.578   4.301
+   97LYS     CD 1450   3.982   4.769   4.228
+   97LYS    HD1 1451   3.946   4.747   4.137
+   97LYS    HD2 1452   3.939   4.853   4.262
+   97LYS     CE 1453   4.132   4.791   4.218
+   97LYS    HE1 1454   4.171   4.803   4.309
+   97LYS    HE2 1455   4.175   4.713   4.173
+   97LYS     NZ 1456   4.155   4.914   4.138
+   97LYS    HZ1 1457   4.253   4.931   4.130
+   97LYS    HZ2 1458   4.115   4.903   4.047
+   97LYS    HZ3 1459   4.111   4.992   4.183
+   97LYS      C 1460   3.631   4.452   4.406
+   97LYS      O 1461   3.555   4.494   4.494
+   98ILE      N 1462   3.588   4.375   4.309
+   98ILE      H 1463   3.654   4.343   4.241
+   98ILE     CA 1464   3.450   4.331   4.294
+   98ILE     HA 1465   3.397   4.416   4.296
+   98ILE     CB 1466   3.429   4.262   4.157
+   98ILE     HB 1467   3.494   4.187   4.149
+   98ILE    CG1 1468   3.462   4.353   4.037
+   98ILE   HG11 1469   3.396   4.427   4.036
+   98ILE   HG12 1470   3.554   4.391   4.052
+   98ILE    CG2 1471   3.287   4.201   4.149
+   98ILE   HG21 1472   3.274   4.156   4.060
+   98ILE   HG22 1473   3.275   4.133   4.222
+   98ILE   HG23 1474   3.219   4.273   4.159
+   98ILE     CD 1475   3.460   4.282   3.899
+   98ILE    HD1 1476   3.483   4.348   3.828
+   98ILE    HD2 1477   3.527   4.208   3.899
+   98ILE    HD3 1478   3.369   4.245   3.882
+   98ILE      C 1479   3.401   4.249   4.412
+   98ILE      O 1480   3.304   4.287   4.480
+   99VAL      N 1481   3.486   4.159   4.458
+   99VAL      H 1482   3.578   4.155   4.421
+   99VAL     CA 1483   3.447   4.063   4.563
+   99VAL     HA 1484   3.353   4.032   4.546
+   99VAL     CB 1485   3.538   3.939   4.553
+   99VAL     HB 1486   3.542   3.909   4.458
+   99VAL    CG1 1487   3.679   3.976   4.595
+   99VAL   HG11 1488   3.738   3.895   4.588
+   99VAL   HG12 1489   3.714   4.047   4.535
+   99VAL   HG13 1490   3.678   4.009   4.689
+   99VAL    CG2 1491   3.481   3.821   4.630
+   99VAL   HG21 1492   3.543   3.743   4.622
+   99VAL   HG22 1493   3.472   3.846   4.727
+   99VAL   HG23 1494   3.392   3.797   4.593
+   99VAL      C 1495   3.441   4.132   4.699
+   99VAL      O 1496   3.372   4.083   4.790
+  100SER      N 1497   3.519   4.237   4.708
+  100SER      H 1498   3.572   4.265   4.629
+  100SER     CA 1499   3.528   4.315   4.832
+  100SER     HA 1500   3.521   4.252   4.910
+  100SER     CB 1501   3.663   4.381   4.839
+  100SER    HB1 1502   3.678   4.436   4.757
+  100SER    HB2 1503   3.667   4.440   4.920
+  100SER     OG 1504   3.769   4.288   4.849
+  100SER     HG 1505   3.856   4.338   4.853
+  100SER      C 1506   3.410   4.412   4.843
+  100SER      O 1507   3.398   4.475   4.949
+  101ASP      N 1508   3.329   4.422   4.742
+  101ASP      H 1509   3.347   4.363   4.664
+  101ASP     CA 1510   3.214   4.511   4.732
+  101ASP     HA 1511   3.255   4.590   4.779
+  101ASP     CB 1512   3.179   4.547   4.588
+  101ASP    HB1 1513   3.258   4.527   4.530
+  101ASP    HB2 1514   3.101   4.491   4.559
+  101ASP     CG 1515   3.141   4.694   4.568
+  101ASP    OD1 1516   3.223   4.784   4.594
+  101ASP    OD2 1517   3.026   4.714   4.522
+  101ASP      C 1518   3.090   4.480   4.815
+  101ASP      O 1519   3.011   4.576   4.835
+  102GLY      N 1520   3.070   4.356   4.856
+  102GLY      H 1521   3.129   4.282   4.823
+  102GLY     CA 1522   2.960   4.328   4.949
+  102GLY    HA1 1523   3.000   4.317   5.040
+  102GLY    HA2 1524   2.899   4.407   4.949
+  102GLY      C 1525   2.879   4.203   4.917
+  102GLY      O 1526   2.817   4.152   5.013
+  103ASN      N 1527   2.878   4.162   4.791
+  103ASN      H 1528   2.928   4.215   4.722
+  103ASN     CA 1529   2.806   4.042   4.752
+  103ASN     HA 1530   2.755   4.018   4.834
+  103ASN     CB 1531   2.696   4.067   4.649
+  103ASN    HB1 1532   2.672   4.164   4.651
+  103ASN    HB2 1533   2.731   4.043   4.559
+  103ASN     CG 1534   2.569   3.987   4.673
+  103ASN    OD1 1535   2.549   3.920   4.777
+  103ASN    ND2 1536   2.465   4.005   4.591
+  103ASN   HD21 1537   2.472   4.070   4.516
+  103ASN   HD22 1538   2.381   3.953   4.605
+  103ASN      C 1539   2.897   3.922   4.727
+  103ASN      O 1540   2.845   3.820   4.679
+  104GLY      N 1541   3.022   3.933   4.767
+  104GLY      H 1542   3.054   4.019   4.807
+  104GLY     CA 1543   3.116   3.819   4.753
+  104GLY    HA1 1544   3.207   3.847   4.781
+  104GLY    HA2 1545   3.085   3.744   4.811
+  104GLY      C 1546   3.115   3.776   4.606
+  104GLY      O 1547   3.113   3.866   4.521
+  105MET      N 1548   3.116   3.647   4.578
+  105MET      H 1549   3.111   3.580   4.653
+  105MET     CA 1550   3.126   3.599   4.439
+  105MET     HA 1551   3.179   3.668   4.391
+  105MET     CB 1552   3.202   3.467   4.430
+  105MET    HB1 1553   3.165   3.404   4.499
+  105MET    HB2 1554   3.188   3.428   4.339
+  105MET     CG 1555   3.350   3.484   4.454
+  105MET    HG1 1556   3.378   3.560   4.395
+  105MET    HG2 1557   3.359   3.511   4.550
+  105MET     SD 1558   3.436   3.328   4.416
+  105MET     CE 1559   3.435   3.333   4.237
+  105MET    HE1 1560   3.480   3.251   4.202
+  105MET    HE2 1561   3.340   3.335   4.205
+  105MET    HE3 1562   3.484   3.414   4.206
+  105MET      C 1563   2.990   3.593   4.373
+  105MET      O 1564   2.988   3.554   4.254
+  106ASN      N 1565   2.888   3.646   4.441
+  106ASN      H 1566   2.901   3.681   4.533
+  106ASN     CA 1567   2.754   3.652   4.377
+  106ASN     HA 1568   2.736   3.559   4.344
+  106ASN     CB 1569   2.640   3.677   4.475
+  106ASN    HB1 1570   2.663   3.756   4.533
+  106ASN    HB2 1571   2.556   3.696   4.425
+  106ASN     CG 1572   2.619   3.556   4.564
+  106ASN    OD1 1573   2.582   3.449   4.511
+  106ASN    ND2 1574   2.652   3.567   4.693
+  106ASN   HD21 1575   2.690   3.653   4.727
+  106ASN   HD22 1576   2.640   3.489   4.754
+  106ASN      C 1577   2.755   3.745   4.256
+  106ASN      O 1578   2.666   3.737   4.169
+  107ALA      N 1579   2.860   3.827   4.247
+  107ALA      H 1580   2.926   3.829   4.322
+  107ALA     CA 1581   2.880   3.913   4.130
+  107ALA     HA 1582   2.796   3.967   4.123
+  107ALA     CB 1583   3.004   3.999   4.155
+  107ALA    HB1 1584   3.019   4.059   4.076
+  107ALA    HB2 1585   2.990   4.055   4.237
+  107ALA    HB3 1586   3.084   3.940   4.168
+  107ALA      C 1587   2.899   3.836   4.000
+  107ALA      O 1588   2.871   3.891   3.893
+  108TRP      N 1589   2.935   3.708   4.010
+  108TRP      H 1590   2.952   3.669   4.101
+  108TRP     CA 1591   2.951   3.624   3.891
+  108TRP     HA 1592   2.956   3.685   3.812
+  108TRP     CB 1593   3.082   3.545   3.901
+  108TRP    HB1 1594   3.093   3.508   3.993
+  108TRP    HB2 1595   3.081   3.469   3.835
+  108TRP     CG 1596   3.198   3.636   3.870
+  108TRP    CD1 1597   3.234   3.685   3.747
+  108TRP    HD1 1598   3.190   3.662   3.660
+  108TRP    CD2 1599   3.278   3.706   3.966
+  108TRP    NE1 1600   3.339   3.772   3.762
+  108TRP    HE1 1601   3.387   3.818   3.687
+  108TRP    CE2 1602   3.369   3.786   3.894
+  108TRP    CE3 1603   3.281   3.705   4.105
+  108TRP    HE3 1604   3.217   3.649   4.157
+  108TRP    CZ2 1605   3.466   3.860   3.959
+  108TRP    HZ2 1606   3.533   3.914   3.907
+  108TRP    CZ3 1607   3.375   3.782   4.170
+  108TRP    HZ3 1608   3.378   3.784   4.270
+  108TRP    CH2 1609   3.467   3.858   4.097
+  108TRP    HH2 1610   3.535   3.912   4.146
+  108TRP      C 1611   2.830   3.531   3.878
+  108TRP      O 1612   2.822   3.444   3.966
+  109VAL      N 1613   2.747   3.554   3.777
+  109VAL      H 1614   2.766   3.625   3.709
+  109VAL     CA 1615   2.625   3.472   3.769
+  109VAL     HA 1616   2.585   3.480   3.861
+  109VAL     CB 1617   2.513   3.528   3.681
+  109VAL     HB 1618   2.488   3.616   3.723
+  109VAL    CG1 1619   2.559   3.553   3.539
+  109VAL   HG11 1620   2.483   3.589   3.485
+  109VAL   HG12 1621   2.634   3.618   3.539
+  109VAL   HG13 1622   2.589   3.466   3.498
+  109VAL    CG2 1623   2.388   3.440   3.681
+  109VAL   HG21 1624   2.319   3.482   3.622
+  109VAL   HG22 1625   2.412   3.350   3.646
+  109VAL   HG23 1626   2.352   3.432   3.774
+  109VAL      C 1627   2.655   3.323   3.755
+  109VAL      O 1628   2.590   3.243   3.826
+  110ALA      N 1629   2.754   3.293   3.674
+  110ALA      H 1630   2.805   3.368   3.632
+  110ALA     CA 1631   2.795   3.155   3.643
+  110ALA     HA 1632   2.710   3.111   3.615
+  110ALA     CB 1633   2.884   3.140   3.521
+  110ALA    HB1 1634   2.906   3.043   3.509
+  110ALA    HB2 1635   2.836   3.174   3.441
+  110ALA    HB3 1636   2.968   3.192   3.535
+  110ALA      C 1637   2.848   3.086   3.768
+  110ALA      O 1638   2.818   2.967   3.784
+  111TRP      N 1639   2.910   3.160   3.856
+  111TRP      H 1640   2.929   3.256   3.833
+  111TRP     CA 1641   2.953   3.112   3.987
+  111TRP     HA 1642   3.009   3.031   3.967
+  111TRP     CB 1643   3.047   3.207   4.060
+  111TRP    HB1 1644   3.130   3.220   4.006
+  111TRP    HB2 1645   3.001   3.295   4.073
+  111TRP     CG 1646   3.084   3.152   4.192
+  111TRP    CD1 1647   3.184   3.060   4.216
+  111TRP    HD1 1648   3.247   3.025   4.146
+  111TRP    CD2 1649   3.018   3.171   4.317
+  111TRP    NE1 1650   3.183   3.021   4.348
+  111TRP    HE1 1651   3.248   2.958   4.391
+  111TRP    CE2 1652   3.078   3.084   4.410
+  111TRP    CE3 1653   2.916   3.258   4.358
+  111TRP    HE3 1654   2.871   3.318   4.292
+  111TRP    CZ2 1655   3.047   3.090   4.545
+  111TRP    HZ2 1656   3.099   3.038   4.613
+  111TRP    CZ3 1657   2.880   3.257   4.491
+  111TRP    HZ3 1658   2.807   3.319   4.522
+  111TRP    CH2 1659   2.942   3.173   4.583
+  111TRP    HH2 1660   2.911   3.172   4.678
+  111TRP      C 1661   2.832   3.070   4.072
+  111TRP      O 1662   2.826   2.961   4.131
+  112ARG      N 1663   2.742   3.166   4.090
+  112ARG      H 1664   2.760   3.256   4.052
+  112ARG     CA 1665   2.617   3.145   4.162
+  112ARG     HA 1666   2.648   3.135   4.257
+  112ARG     CB 1667   2.519   3.261   4.161
+  112ARG    HB1 1668   2.471   3.255   4.074
+  112ARG    HB2 1669   2.455   3.243   4.236
+  112ARG     CG 1670   2.557   3.406   4.176
+  112ARG    HG1 1671   2.609   3.418   4.261
+  112ARG    HG2 1672   2.614   3.433   4.098
+  112ARG     CD 1673   2.435   3.492   4.180
+  112ARG    HD1 1674   2.366   3.447   4.237
+  112ARG    HD2 1675   2.458   3.580   4.221
+  112ARG     NE 1676   2.376   3.517   4.051
+  112ARG     HE 1677   2.328   3.440   4.008
+  112ARG     CZ 1678   2.377   3.632   3.981
+  112ARG    NH1 1679   2.458   3.734   4.005
+  112ARG   HH11 1680   2.524   3.729   4.080
+  112ARG   HH12 1681   2.452   3.816   3.949
+  112ARG    NH2 1682   2.270   3.663   3.907
+  112ARG   HH21 1683   2.191   3.601   3.904
+  112ARG   HH22 1684   2.269   3.748   3.854
+  112ARG      C 1685   2.545   3.021   4.106
+  112ARG      O 1686   2.498   2.941   4.189
+  113ASN      N 1687   2.529   3.014   3.974
+  113ASN      H 1688   2.574   3.081   3.915
+  113ASN     CA 1689   2.444   2.908   3.916
+  113ASN     HA 1690   2.364   2.909   3.975
+  113ASN     CB 1691   2.395   2.940   3.775
+  113ASN    HB1 1692   2.474   2.961   3.718
+  113ASN    HB2 1693   2.348   2.859   3.740
+  113ASN     CG 1694   2.298   3.058   3.769
+  113ASN    OD1 1695   2.243   3.096   3.873
+  113ASN    ND2 1696   2.282   3.118   3.651
+  113ASN   HD21 1697   2.332   3.084   3.571
+  113ASN   HD22 1698   2.220   3.195   3.643
+  113ASN      C 1699   2.509   2.770   3.926
+  113ASN      O 1700   2.443   2.667   3.948
+  114ARG      N 1701   2.638   2.766   3.902
+  114ARG      H 1702   2.689   2.852   3.907
+  114ARG     CA 1703   2.714   2.646   3.871
+  114ARG     HA 1704   2.647   2.573   3.888
+  114ARG     CB 1705   2.760   2.653   3.725
+  114ARG    HB1 1706   2.796   2.744   3.704
+  114ARG    HB2 1707   2.832   2.585   3.708
+  114ARG     CG 1708   2.638   2.623   3.637
+  114ARG    HG1 1709   2.592   2.541   3.670
+  114ARG    HG2 1710   2.574   2.700   3.642
+  114ARG     CD 1711   2.671   2.602   3.494
+  114ARG    HD1 1712   2.745   2.535   3.486
+  114ARG    HD2 1713   2.591   2.568   3.445
+  114ARG     NE 1714   2.713   2.730   3.437
+  114ARG     HE 1715   2.770   2.790   3.493
+  114ARG     CZ 1716   2.681   2.770   3.313
+  114ARG    NH1 1717   2.636   2.685   3.221
+  114ARG   HH11 1718   2.626   2.588   3.244
+  114ARG   HH12 1719   2.612   2.717   3.130
+  114ARG    NH2 1720   2.671   2.901   3.287
+  114ARG   HH21 1721   2.689   2.968   3.360
+  114ARG   HH22 1722   2.647   2.932   3.196
+  114ARG      C 1723   2.824   2.606   3.966
+  114ARG      O 1724   2.849   2.484   3.977
+  115CYS      N 1725   2.872   2.699   4.044
+  115CYS      H 1726   2.835   2.792   4.041
+  115CYS     CA 1727   2.982   2.666   4.138
+  115CYS     HA 1728   3.010   2.572   4.119
+  115CYS     CB 1729   3.097   2.764   4.110
+  115CYS    HB1 1730   3.061   2.853   4.136
+  115CYS    HB2 1731   3.170   2.737   4.173
+  115CYS     SG 1732   3.154   2.763   3.941
+  115CYS      C 1733   2.943   2.655   4.283
+  115CYS      O 1734   2.995   2.574   4.361
+  116LYS      N 1735   2.869   2.754   4.329
+  116LYS      H 1736   2.837   2.822   4.264
+  116LYS     CA 1737   2.831   2.771   4.470
+  116LYS     HA 1738   2.913   2.781   4.527
+  116LYS     CB 1739   2.747   2.898   4.480
+  116LYS    HB1 1740   2.805   2.977   4.458
+  116LYS    HB2 1741   2.672   2.893   4.414
+  116LYS     CG 1742   2.691   2.913   4.622
+  116LYS    HG1 1743   2.661   2.824   4.655
+  116LYS    HG2 1744   2.763   2.948   4.682
+  116LYS     CD 1745   2.572   3.010   4.622
+  116LYS    HD1 1746   2.586   3.080   4.552
+  116LYS    HD2 1747   2.488   2.960   4.604
+  116LYS     CE 1748   2.564   3.077   4.759
+  116LYS    HE1 1749   2.560   3.006   4.830
+  116LYS    HE2 1750   2.645   3.134   4.773
+  116LYS     NZ 1751   2.443   3.163   4.772
+  116LYS    HZ1 1752   2.442   3.205   4.863
+  116LYS    HZ2 1753   2.446   3.235   4.702
+  116LYS    HZ3 1754   2.361   3.108   4.759
+  116LYS      C 1755   2.761   2.644   4.519
+  116LYS      O 1756   2.680   2.585   4.446
+  117GLY      N 1757   2.813   2.594   4.631
+  117GLY      H 1758   2.893   2.637   4.672
+  117GLY     CA 1759   2.754   2.475   4.694
+  117GLY    HA1 1760   2.776   2.479   4.791
+  117GLY    HA2 1761   2.655   2.481   4.682
+  117GLY      C 1762   2.800   2.340   4.640
+  117GLY      O 1763   2.748   2.235   4.683
+  118THR      N 1764   2.887   2.342   4.541
+  118THR      H 1765   2.915   2.431   4.503
+  118THR     CA 1766   2.945   2.220   4.484
+  118THR     HA 1767   2.887   2.144   4.515
+  118THR     CB 1768   2.942   2.219   4.327
+  118THR     HB 1769   2.955   2.128   4.286
+  118THR    OG1 1770   3.054   2.302   4.283
+  118THR    HG1 1771   3.056   2.305   4.183
+  118THR    CG2 1772   2.808   2.272   4.274
+  118THR   HG21 1773   2.808   2.271   4.174
+  118THR   HG22 1774   2.733   2.215   4.308
+  118THR   HG23 1775   2.794   2.366   4.306
+  118THR      C 1776   3.085   2.200   4.543
+  118THR      O 1777   3.130   2.274   4.632
+  119ASP      N 1778   3.137   2.083   4.510
+  119ASP      H 1779   3.080   2.018   4.460
+  119ASP     CA 1780   3.275   2.045   4.543
+  119ASP     HA 1781   3.294   2.075   4.636
+  119ASP     CB 1782   3.291   1.893   4.541
+  119ASP    HB1 1783   3.227   1.853   4.606
+  119ASP    HB2 1784   3.272   1.859   4.449
+  119ASP     CG 1785   3.433   1.852   4.579
+  119ASP    OD1 1786   3.503   1.925   4.650
+  119ASP    OD2 1787   3.470   1.737   4.547
+  119ASP      C 1788   3.369   2.116   4.445
+  119ASP      O 1789   3.416   2.057   4.345
+  120VAL      N 1790   3.397   2.241   4.476
+  120VAL      H 1791   3.354   2.280   4.558
+  120VAL     CA 1792   3.487   2.326   4.398
+  120VAL     HA 1793   3.454   2.308   4.305
+  120VAL     CB 1794   3.470   2.475   4.430
+  120VAL     HB 1795   3.538   2.527   4.377
+  120VAL    CG1 1796   3.334   2.527   4.385
+  120VAL   HG11 1797   3.326   2.625   4.408
+  120VAL   HG12 1798   3.324   2.515   4.287
+  120VAL   HG13 1799   3.261   2.477   4.432
+  120VAL    CG2 1800   3.507   2.510   4.572
+  120VAL   HG21 1801   3.494   2.608   4.587
+  120VAL   HG22 1802   3.448   2.459   4.635
+  120VAL   HG23 1803   3.602   2.486   4.589
+  120VAL      C 1804   3.632   2.282   4.397
+  120VAL      O 1805   3.708   2.322   4.308
+  121GLN      N 1806   3.668   2.205   4.498
+  121GLN      H 1807   3.603   2.190   4.572
+  121GLN     CA 1808   3.800   2.140   4.506
+  121GLN     HA 1809   3.869   2.213   4.501
+  121GLN     CB 1810   3.807   2.067   4.640
+  121GLN    HB1 1811   3.754   2.117   4.709
+  121GLN    HB2 1812   3.770   1.974   4.630
+  121GLN     CG 1813   3.951   2.058   4.684
+  121GLN    HG1 1814   3.993   1.977   4.643
+  121GLN    HG2 1815   4.000   2.140   4.653
+  121GLN     CD 1816   3.960   2.050   4.834
+  121GLN    OE1 1817   4.035   2.125   4.895
+  121GLN    NE2 1818   3.886   1.949   4.882
+  121GLN   HE21 1819   3.835   1.891   4.819
+  121GLN   HE22 1820   3.883   1.932   4.981
+  121GLN      C 1821   3.830   2.048   4.388
+  121GLN      O 1822   3.946   2.029   4.349
+  122ALA      N 1823   3.728   1.989   4.325
+  122ALA      H 1824   3.638   1.995   4.368
+  122ALA     CA 1825   3.737   1.917   4.198
+  122ALA     HA 1826   3.786   1.833   4.223
+  122ALA     CB 1827   3.598   1.886   4.145
+  122ALA    HB1 1828   3.605   1.837   4.059
+  122ALA    HB2 1829   3.549   1.830   4.212
+  122ALA    HB3 1830   3.548   1.972   4.131
+  122ALA      C 1831   3.817   1.991   4.090
+  122ALA      O 1832   3.901   1.933   4.019
+  123TRP      N 1833   3.800   2.124   4.091
+  123TRP      H 1834   3.739   2.164   4.159
+  123TRP     CA 1835   3.868   2.212   3.995
+  123TRP     HA 1836   3.856   2.168   3.906
+  123TRP     CB 1837   3.801   2.349   4.002
+  123TRP    HB1 1838   3.799   2.382   4.096
+  123TRP    HB2 1839   3.850   2.414   3.944
+  123TRP     CG 1840   3.660   2.335   3.952
+  123TRP    CD1 1841   3.546   2.323   4.026
+  123TRP    HD1 1842   3.543   2.324   4.126
+  123TRP    CD2 1843   3.622   2.317   3.815
+  123TRP    NE1 1844   3.438   2.308   3.944
+  123TRP    HE1 1845   3.343   2.303   3.975
+  123TRP    CE2 1846   3.481   2.301   3.815
+  123TRP    CE3 1847   3.693   2.309   3.695
+  123TRP    HE3 1848   3.793   2.313   3.694
+  123TRP    CZ2 1849   3.409   2.280   3.698
+  123TRP    HZ2 1850   3.310   2.270   3.699
+  123TRP    CZ3 1851   3.620   2.295   3.578
+  123TRP    HZ3 1852   3.668   2.299   3.491
+  123TRP    CH2 1853   3.481   2.275   3.580
+  123TRP    HH2 1854   3.434   2.256   3.494
+  123TRP      C 1855   4.020   2.220   4.006
+  123TRP      O 1856   4.089   2.256   3.908
+  124ILE      N 1857   4.072   2.189   4.122
+  124ILE      H 1858   4.011   2.163   4.197
+  124ILE     CA 1859   4.217   2.191   4.147
+  124ILE     HA 1860   4.255   2.213   4.057
+  124ILE     CB 1861   4.248   2.302   4.253
+  124ILE     HB 1862   4.347   2.312   4.266
+  124ILE    CG1 1863   4.194   2.260   4.390
+  124ILE   HG11 1864   4.101   2.297   4.398
+  124ILE   HG12 1865   4.190   2.160   4.392
+  124ILE    CG2 1866   4.200   2.442   4.206
+  124ILE   HG21 1867   4.222   2.511   4.276
+  124ILE   HG22 1868   4.247   2.466   4.120
+  124ILE   HG23 1869   4.102   2.440   4.191
+  124ILE     CD 1870   4.271   2.306   4.516
+  124ILE    HD1 1871   4.225   2.272   4.598
+  124ILE    HD2 1872   4.364   2.269   4.513
+  124ILE    HD3 1873   4.274   2.406   4.519
+  124ILE      C 1874   4.284   2.058   4.169
+  124ILE      O 1875   4.408   2.051   4.180
+  125ARG      N 1876   4.206   1.952   4.180
+  125ARG      H 1877   4.107   1.965   4.175
+  125ARG     CA 1878   4.257   1.815   4.199
+  125ARG     HA 1879   4.320   1.818   4.277
+  125ARG     CB 1880   4.146   1.717   4.232
+  125ARG    HB1 1881   4.065   1.741   4.178
+  125ARG    HB2 1882   4.176   1.625   4.208
+  125ARG     CG 1883   4.110   1.722   4.382
+  125ARG    HG1 1884   4.193   1.720   4.437
+  125ARG    HG2 1885   4.058   1.805   4.402
+  125ARG     CD 1886   4.026   1.601   4.415
+  125ARG    HD1 1887   3.979   1.568   4.333
+  125ARG    HD2 1888   4.083   1.529   4.453
+  125ARG     NE 1889   3.926   1.637   4.514
+  125ARG     HE 1890   3.961   1.646   4.607
+  125ARG     CZ 1891   3.796   1.661   4.500
+  125ARG    NH1 1892   3.731   1.631   4.388
+  125ARG   HH11 1893   3.781   1.589   4.311
+  125ARG   HH12 1894   3.634   1.650   4.380
+  125ARG    NH2 1895   3.737   1.717   4.606
+  125ARG   HH21 1896   3.791   1.737   4.688
+  125ARG   HH22 1897   3.639   1.738   4.604
+  125ARG      C 1898   4.329   1.773   4.071
+  125ARG      O 1899   4.282   1.796   3.958
+  126GLY      N 1900   4.448   1.719   4.091
+  126GLY      H 1901   4.484   1.712   4.184
+  126GLY     CA 1902   4.527   1.668   3.977
+  126GLY    HA1 1903   4.572   1.583   4.005
+  126GLY    HA2 1904   4.465   1.649   3.901
+  126GLY      C 1905   4.631   1.769   3.933
+  126GLY      O 1906   4.720   1.735   3.852
+  127CYS      N 1907   4.632   1.884   3.997
+  127CYS      H 1908   4.567   1.897   4.072
+  127CYS     CA 1909   4.721   1.995   3.963
+  127CYS     HA 1910   4.756   1.979   3.871
+  127CYS     CB 1911   4.643   2.125   3.966
+  127CYS    HB1 1912   4.619   2.133   4.063
+  127CYS    HB2 1913   4.713   2.193   3.944
+  127CYS     SG 1914   4.499   2.144   3.861
+  127CYS      C 1915   4.840   2.000   4.060
+  127CYS      O 1916   4.819   1.989   4.181
+  128ARG      N 1917   4.957   2.031   4.006
+  128ARG      H 1918   4.964   2.037   3.907
+  128ARG     CA 1919   5.075   2.058   4.089
+  128ARG     HA 1920   5.064   2.009   4.175
+  128ARG     CB 1921   5.203   1.992   4.038
+  128ARG    HB1 1922   5.198   1.987   3.938
+  128ARG    HB2 1923   5.281   2.049   4.065
+  128ARG     CG 1924   5.221   1.851   4.095
+  128ARG    HG1 1925   5.132   1.805   4.101
+  128ARG    HG2 1926   5.282   1.798   4.035
+  128ARG     CD 1927   5.281   1.853   4.232
+  128ARG    HD1 1928   5.233   1.921   4.288
+  128ARG    HD2 1929   5.272   1.763   4.274
+  128ARG     NE 1930   5.423   1.888   4.231
+  128ARG     HE 1931   5.481   1.830   4.174
+  128ARG     CZ 1932   5.484   1.988   4.295
+  128ARG    NH1 1933   5.422   2.069   4.382
+  128ARG   HH11 1934   5.325   2.056   4.401
+  128ARG   HH12 1935   5.473   2.142   4.428
+  128ARG    NH2 1936   5.611   2.017   4.264
+  128ARG   HH21 1937   5.659   1.965   4.194
+  128ARG   HH22 1938   5.658   2.092   4.312
+  128ARG      C 1939   5.080   2.206   4.125
+  128ARG      O 1940   5.096   2.291   4.036
+  129LEU      N 1941   5.027   2.233   4.244
+  129LEU      H 1942   4.999   2.157   4.302
+  129LEU     CA 1943   5.007   2.370   4.294
+  129LEU     HA 1944   5.026   2.434   4.219
+  129LEU     CB 1945   4.862   2.396   4.332
+  129LEU    HB1 1946   4.823   2.308   4.360
+  129LEU    HB2 1947   4.861   2.458   4.409
+  129LEU     CG 1948   4.767   2.454   4.229
+  129LEU     HG 1949   4.768   2.553   4.239
+  129LEU    CD1 1950   4.809   2.428   4.086
+  129LEU   HD11 1951   4.743   2.469   4.024
+  129LEU   HD12 1952   4.899   2.468   4.070
+  129LEU   HD13 1953   4.814   2.329   4.070
+  129LEU    CD2 1954   4.629   2.394   4.256
+  129LEU   HD21 1955   4.564   2.431   4.189
+  129LEU   HD22 1956   4.633   2.295   4.247
+  129LEU   HD23 1957   4.600   2.419   4.348
+  129LEU      C 1958   5.110   2.400   4.404
+  129LEU     O1 1959   5.071   2.390   4.523
+  129LEU     O2 1960   5.221   2.430   4.358
+  130HOH     OW 1961   3.241   5.168   3.001
+  130HOH    HW1 1962   3.323   5.168   3.059
+  130HOH    HW2 1963   3.160   5.168   3.059
+  131HOH     OW 1964   4.097   3.804   3.062
+  131HOH    HW1 1965   4.179   3.804   3.120
+  131HOH    HW2 1966   4.097   3.885   3.005
+  132HOH     OW 1967   3.923   2.496   4.646
+  132HOH    HW1 1968   4.005   2.496   4.703
+  132HOH    HW2 1969   3.923   2.414   4.588
+  133HOH     OW 1970   3.136   5.395   2.850
+  133HOH    HW1 1971   3.055   5.395   2.908
+  133HOH    HW2 1972   3.136   5.477   2.793
+  134HOH     OW 1973   3.822   3.924   3.300
+  134HOH    HW1 1974   3.740   3.924   3.358
+  134HOH    HW2 1975   3.822   3.842   3.242
+  135HOH     OW 1976   3.844   4.938   2.618
+  135HOH    HW1 1977   3.844   5.020   2.560
+  135HOH    HW2 1978   3.844   4.856   2.560
+  136HOH     OW 1979   2.979   4.793   2.559
+  136HOH    HW1 1980   3.060   4.793   2.617
+  136HOH    HW2 1981   2.897   4.793   2.617
+  137HOH     OW 1982   5.030   2.947   3.529
+  137HOH    HW1 1983   5.111   2.947   3.587
+  137HOH    HW2 1984   5.030   3.029   3.471
+  138HOH     OW 1985   4.368   4.068   3.263
+  138HOH    HW1 1986   4.449   4.068   3.321
+  138HOH    HW2 1987   4.368   3.986   3.205
+  139HOH     OW 1988   3.585   2.892   5.017
+  139HOH    HW1 1989   3.503   2.892   5.074
+  139HOH    HW2 1990   3.585   2.973   4.959
+  140HOH     OW 1991   4.111   2.267   3.085
+  140HOH    HW1 1992   4.029   2.267   3.143
+  140HOH    HW2 1993   4.111   2.185   3.028
+  141HOH     OW 1994   3.245   5.166   3.430
+  141HOH    HW1 1995   3.245   5.248   3.372
+  141HOH    HW2 1996   3.245   5.084   3.372
+  142HOH     OW 1997   3.037   5.714   2.563
+  142HOH    HW1 1998   3.119   5.714   2.621
+  142HOH    HW2 1999   2.955   5.714   2.621
+  143HOH     OW 2000   4.347   3.820   3.093
+  143HOH    HW1 2001   4.429   3.820   3.151
+  143HOH    HW2 2002   4.347   3.901   3.035
+  144HOH     OW 2003   2.540   4.576   3.314
+  144HOH    HW1 2004   2.622   4.576   3.372
+  144HOH    HW2 2005   2.540   4.494   3.257
+  145HOH     OW 2006   3.035   4.155   4.562
+  145HOH    HW1 2007   2.954   4.155   4.619
+  145HOH    HW2 2008   3.035   4.236   4.504
+  146HOH     OW 2009   5.003   2.416   3.666
+  146HOH    HW1 2010   4.921   2.416   3.724
+  146HOH    HW2 2011   5.003   2.334   3.608
+  147HOH     OW 2012   4.177   4.731   3.923
+  147HOH    HW1 2013   4.177   4.812   3.865
+  147HOH    HW2 2014   4.177   4.649   3.865
+  148HOH     OW 2015   5.863   2.058   4.301
+  148HOH    HW1 2016   5.944   2.058   4.359
+  148HOH    HW2 2017   5.781   2.058   4.359
+  149HOH     OW 2018   2.343   4.652   2.333
+  149HOH    HW1 2019   2.425   4.652   2.391
+  149HOH    HW2 2020   2.343   4.734   2.275
+  150HOH     OW 2021   3.191   2.246   4.071
+  150HOH    HW1 2022   3.273   2.246   4.129
+  150HOH    HW2 2023   3.191   2.164   4.014
+  151HOH     OW 2024   2.499   3.011   3.447
+  151HOH    HW1 2025   2.418   3.011   3.505
+  151HOH    HW2 2026   2.499   3.093   3.389
+  152HOH     OW 2027   2.111   3.321   3.971
+  152HOH    HW1 2028   2.029   3.321   4.029
+  152HOH    HW2 2029   2.111   3.239   3.914
+  153HOH     OW 2030   2.466   5.054   3.086
+  153HOH    HW1 2031   2.466   5.136   3.028
+  153HOH    HW2 2032   2.466   4.973   3.028
+  154HOH     OW 2033   1.963   3.585   4.010
+  154HOH    HW1 2034   2.045   3.585   4.068
+  154HOH    HW2 2035   1.882   3.585   4.068
+  155HOH     OW 2036   5.305   2.960   3.952
+  155HOH    HW1 2037   5.387   2.960   4.010
+  155HOH    HW2 2038   5.305   3.041   3.894
+  156HOH     OW 2039   4.101   2.470   2.856
+  156HOH    HW1 2040   4.183   2.470   2.914
+  156HOH    HW2 2041   4.101   2.388   2.798
+  157HOH     OW 2042   4.540   3.123   5.184
+  157HOH    HW1 2043   4.459   3.123   5.242
+  157HOH    HW2 2044   4.540   3.205   5.127
+  158HOH     OW 2045   4.692   4.212   3.298
+  158HOH    HW1 2046   4.610   4.212   3.356
+  158HOH    HW2 2047   4.692   4.131   3.241
+  159HOH     OW 2048   3.969   5.436   3.038
+  159HOH    HW1 2049   3.969   5.518   2.980
+  159HOH    HW2 2050   3.969   5.354   2.980
+  160HOH     OW 2051   3.290   5.599   2.902
+  160HOH    HW1 2052   3.372   5.599   2.959
+  160HOH    HW2 2053   3.209   5.599   2.959
+  161HOH     OW 2054   4.281   4.587   3.730
+  161HOH    HW1 2055   4.363   4.587   3.787
+  161HOH    HW2 2056   4.281   4.669   3.672
+  162HOH     OW 2057   3.859   5.235   2.707
+  162HOH    HW1 2058   3.941   5.235   2.765
+  162HOH    HW2 2059   3.859   5.153   2.649
+  163HOH     OW 2060   3.254   1.961   4.108
+  163HOH    HW1 2061   3.173   1.961   4.165
+  163HOH    HW2 2062   3.254   2.043   4.050
+  164HOH     OW 2063   4.049   5.398   3.249
+  164HOH    HW1 2064   3.967   5.398   3.306
+  164HOH    HW2 2065   4.049   5.317   3.191
+  165HOH     OW 2066   3.086   4.116   2.166
+  165HOH    HW1 2067   3.086   4.197   2.108
+  165HOH    HW2 2068   3.086   4.034   2.108
+  166HOH     OW 2069   4.674   3.253   4.645
+  166HOH    HW1 2070   4.756   3.253   4.703
+  166HOH    HW2 2071   4.593   3.253   4.703
+  167HOH     OW 2072   5.132   2.910   4.183
+  167HOH    HW1 2073   5.213   2.910   4.241
+  167HOH    HW2 2074   5.132   2.992   4.126
+  168HOH     OW 2075   3.232   5.136   3.231
+  168HOH    HW1 2076   3.314   5.136   3.289
+  168HOH    HW2 2077   3.232   5.054   3.173
+  169HOH     OW 2078   3.196   4.084   4.979
+  169HOH    HW1 2079   3.115   4.084   5.037
+  169HOH    HW2 2080   3.196   4.166   4.922
+  170HOH     OW 2081   3.976   1.941   3.316
+  170HOH    HW1 2082   3.894   1.941   3.373
+  170HOH    HW2 2083   3.976   1.860   3.258
+  171HOH     OW 2084   5.195   2.628   4.166
+  171HOH    HW1 2085   5.195   2.709   4.108
+  171HOH    HW2 2086   5.195   2.546   4.108
+  172HOH     OW 2087   4.591   2.957   2.358
+  172HOH    HW1 2088   4.672   2.957   2.415
+  172HOH    HW2 2089   4.509   2.957   2.415
+  173HOH     OW 2090   4.439   3.747   2.509
+  173HOH    HW1 2091   4.521   3.747   2.567
+  173HOH    HW2 2092   4.439   3.829   2.452
+  174HOH     OW 2093   4.641   4.416   3.088
+  174HOH    HW1 2094   4.722   4.416   3.146
+  174HOH    HW2 2095   4.641   4.334   3.031
+  175HOH     OW 2096   4.630   2.021   4.413
+  175HOH    HW1 2097   4.548   2.021   4.470
+  175HOH    HW2 2098   4.630   2.103   4.355
+  176HOH     OW 2099   1.829   4.833   2.512
+  176HOH    HW1 2100   1.748   4.833   2.570
+  176HOH    HW2 2101   1.829   4.751   2.455
+  177HOH     OW 2102   4.895   3.538   3.401
+  177HOH    HW1 2103   4.895   3.620   3.344
+  177HOH    HW2 2104   4.895   3.456   3.344
+  178HOH     OW 2105   3.111   4.189   3.613
+  178HOH    HW1 2106   3.192   4.189   3.670
+  178HOH    HW2 2107   3.029   4.189   3.670
+  179HOH     OW 2108   3.122   2.743   4.667
+  179HOH    HW1 2109   3.204   2.743   4.725
+  179HOH    HW2 2110   3.122   2.825   4.609
+  180HOH     OW 2111   4.971   2.084   3.696
+  180HOH    HW1 2112   5.053   2.084   3.754
+  180HOH    HW2 2113   4.971   2.003   3.638
+  181HOH     OW 2114   2.148   2.689   4.077
+  181HOH    HW1 2115   2.066   2.689   4.134
+  181HOH    HW2 2116   2.148   2.770   4.019
+  182HOH     OW 2117   2.935   4.024   3.432
+  182HOH    HW1 2118   2.854   4.024   3.489
+  182HOH    HW2 2119   2.935   3.942   3.374
+  183HOH     OW 2120   3.177   2.708   3.000
+  183HOH    HW1 2121   3.177   2.790   2.942
+  183HOH    HW2 2122   3.177   2.627   2.942
+  184HOH     OW 2123   3.212   4.343   5.179
+  184HOH    HW1 2124   3.293   4.343   5.237
+  184HOH    HW2 2125   3.130   4.343   5.237
+  185HOH     OW 2126   3.165   5.031   4.492
+  185HOH    HW1 2127   3.247   5.031   4.549
+  185HOH    HW2 2128   3.165   5.113   4.434
+  186HOH     OW 2129   4.295   4.473   4.351
+  186HOH    HW1 2130   4.376   4.473   4.408
+  186HOH    HW2 2131   4.295   4.392   4.293
+  187HOH     OW 2132   2.855   3.704   3.525
+  187HOH    HW1 2133   2.774   3.704   3.583
+  187HOH    HW2 2134   2.855   3.786   3.467
+  188HOH     OW 2135   2.377   2.729   4.393
+  188HOH    HW1 2136   2.295   2.729   4.451
+  188HOH    HW2 2137   2.377   2.648   4.335
+  189HOH     OW 2138   2.809   3.964   2.202
+  189HOH    HW1 2139   2.809   4.046   2.145
+  189HOH    HW2 2140   2.809   3.883   2.145
+  190HOH     OW 2141   2.628   5.068   2.422
+  190HOH    HW1 2142   2.710   5.068   2.479
+  190HOH    HW2 2143   2.547   5.068   2.479
+  191HOH     OW 2144   2.518   2.612   4.225
+  191HOH    HW1 2145   2.599   2.612   4.282
+  191HOH    HW2 2146   2.518   2.694   4.167
+  192HOH     OW 2147   2.633   5.797   2.959
+  192HOH    HW1 2148   2.714   5.797   3.017
+  192HOH    HW2 2149   2.633   5.715   2.901
+  193HOH     OW 2150   2.397   4.292   3.243
+  193HOH    HW1 2151   2.316   4.292   3.301
+  193HOH    HW2 2152   2.397   4.374   3.185
+  194HOH     OW 2153   3.718   5.639   3.352
+  194HOH    HW1 2154   3.636   5.639   3.410
+  194HOH    HW2 2155   3.718   5.558   3.294
+  195HOH     OW 2156   3.846   2.548   2.756
+  195HOH    HW1 2157   3.846   2.630   2.699
+  195HOH    HW2 2158   3.846   2.467   2.699
+  196HOH     OW 2159   3.259   5.643   3.928
+  196HOH    HW1 2160   3.341   5.643   3.986
+  196HOH    HW2 2161   3.178   5.643   3.986
+  197HOH     OW 2162   4.955   3.380   3.031
+  197HOH    HW1 2163   5.037   3.380   3.089
+  197HOH    HW2 2164   4.955   3.462   2.973
+  198HOH     OW 2165   2.145   4.348   3.044
+  198HOH    HW1 2166   2.227   4.348   3.102
+  198HOH    HW2 2167   2.145   4.266   2.987
+  199HOH     OW 2168   2.566   2.521   3.084
+  199HOH    HW1 2169   2.485   2.521   3.142
+  199HOH    HW2 2170   2.566   2.603   3.026
+  200HOH     OW 2171   3.651   4.968   2.381
+  200HOH    HW1 2172   3.570   4.968   2.439
+  200HOH    HW2 2173   3.651   4.886   2.323
+  201HOH     OW 2174   3.487   4.759   4.823
+  201HOH    HW1 2175   3.487   4.841   4.766
+  201HOH    HW2 2176   3.487   4.678   4.766
+  202HOH     OW 2177   3.377   3.680   5.273
+  202HOH    HW1 2178   3.459   3.680   5.331
+  202HOH    HW2 2179   3.295   3.680   5.331
+  203HOH     OW 2180   2.156   3.283   4.168
+  203HOH    HW1 2181   2.238   3.283   4.225
+  203HOH    HW2 2182   2.156   3.365   4.110
+  204HOH     OW 2183   2.867   3.537   3.182
+  204HOH    HW1 2184   2.948   3.537   3.240
+  204HOH    HW2 2185   2.867   3.455   3.124
+  205HOH     OW 2186   3.608   4.758   2.431
+  205HOH    HW1 2187   3.526   4.758   2.489
+  205HOH    HW2 2188   3.608   4.839   2.373
+  206HOH     OW 2189   4.624   2.125   4.667
+  206HOH    HW1 2190   4.542   2.125   4.725
+  206HOH    HW2 2191   4.624   2.044   4.609
+  207HOH     OW 2192   5.274   3.546   4.471
+  207HOH    HW1 2193   5.274   3.628   4.413
+  207HOH    HW2 2194   5.274   3.465   4.413
+  208G5E     C1 2195   6.456   3.250   2.707
+  208G5E     C2 2196   6.330   3.283   2.656
+  208G5E     C3 2197   6.321   3.361   2.541
+  208G5E     C7 2198   6.426   3.498   2.362
+  208G5E    C10 2199   6.449   3.677   2.236
+  208G5E    C12 2200   6.570   3.684   2.448
+  208G5E    C13 2201   6.707   3.692   2.422
+  208G5E    C14 2202   6.793   3.751   2.516
+  208G5E    C15 2203   6.742   3.801   2.635
+  208G5E    C16 2204   6.605   3.793   2.661
+  208G5E     C4 2205   6.438   3.406   2.478
+  208G5E     C5 2206   6.564   3.375   2.531
+  208G5E     C6 2207   6.572   3.297   2.645
+  208G5E     N8 2208   6.353   3.478   2.256
+  208G5E     N9 2209   6.368   3.590   2.173
+  208G5E    N11 2210   6.485   3.623   2.353
+  208G5E    C17 2211   6.519   3.734   2.568
+  208G5E    S18 2212   6.498   3.829   2.176
+  208G5E    F19 2213   6.755   3.642   2.306
+  208G5E    O20 2214   6.199   3.392   2.489
+  208G5E    O21 2215   6.465   3.175   2.819
+   7.33925   7.33925   7.33925