changeset 7:2e219a2d9327 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
author chemteam
date Wed, 15 Apr 2020 14:23:07 -0400
parents b1061cc2653a
children 4b4232c98b6e
files merge_top.py test-data/complex.gro test-data/complex.top test-data/lig.gro test-data/lig.itp test-data/top_output.top
diffstat 6 files changed, 21116 insertions(+), 19446 deletions(-) [+]
line wrap: on
line diff
--- a/merge_top.py	Tue Jan 21 07:31:34 2020 -0500
+++ b/merge_top.py	Wed Apr 15 14:23:07 2020 -0400
@@ -1,38 +1,65 @@
-import re
-import sys
+import argparse
+
+import parmed as pmd
 
 
-def combine_tops(top_text, itp_texts):
-    """
-    Search through parent topology top_text and replace
-    #include lines with the relevant child topologies
-    from the dictionary itp_texts
-    """
-    for itp in itp_texts:
-        # split on include string, then rejoin around itp file
-        spl = re.split('#include ".*{}"\n'.format(itp), top_text)
-        top_text = itp_texts[itp].join(spl)
-    return top_text
+def merge_gro_files(prot_gro, lig_gro, cmplx_gro):
+    prot = pmd.load_file(prot_gro)
+    lig = pmd.load_file(lig_gro)
+    cmplx = prot + lig
+    cmplx.save(cmplx_gro)
 
 
-top = sys.argv[1]  # parent topology file
-itps_file = sys.argv[2]  # file with list of child topologies (.itp files)
+def merge_top_files(prot_top, lig_top, cmplx_top):
+    with open(lig_top, 'r') as f:
+        lig_top_sections = f.read().split('\n[')
 
-with open(itps_file) as f:
-    itps = f.read().split()
-
-with open(top, 'r') as f:
-    top_text = f.read()
+    # open ligand topology
+    for n in range(len(lig_top_sections)):
+        if 'atomtypes' in lig_top_sections[n][:10]:
+            lig_atomtypes = lig_top_sections[n]
+            del lig_top_sections[n]
+            break
+    else:
+        lig_atomtypes = None
+    lig_top_updated = '\n['.join(lig_top_sections)
 
-itp_texts = {}  # create dictionary of child topologies
-for itp in itps:
-    with open(itp, 'r') as f:
-        itp_texts[itp] = f.read()
+    # open protein topology
+    with open(prot_top, 'r') as f:
+        prot_top_combined = f.read()
+    if lig_atomtypes:
+        prot_top_sections = prot_top_combined.split('[ moleculetype ]\n')
+        prot_top_combined = (prot_top_sections[0] +
+                             '; Include ligand atomtypes\n[' +
+                             lig_atomtypes +
+                             '\n[ moleculetype ]\n' +
+                             prot_top_sections[1])
+    prot_top_sections = prot_top_combined.split('; Include water topology')
+    prot_top_combined = (prot_top_sections[0] +
+                         '; Include ligand topology\n' +
+                         lig_top_updated +
+                         '\n; Include water topology' +
+                         prot_top_sections[1])
+    prot_top_combined += 'base     1\n'
 
-for itp in itp_texts:
-    # child tops may also refer to each other; we need to check this
-    itp_texts[itp] = combine_tops(itp_texts[itp], itp_texts)
+    # save complex topology
+    with open(cmplx_top, 'w') as f:
+        f.write(prot_top_combined)
+
 
-with open('top_output.top', 'w') as f:
-    # now combine all children into the parent
-    f.write(combine_tops(top_text, itp_texts))
+def main():
+    parser = argparse.ArgumentParser(
+        description='Perform SMD runs for dynamic undocking')
+    parser.add_argument('--lig-top', help='Ligand TOP file.')
+    parser.add_argument('--prot-top', help='Protein TOP file.')
+    parser.add_argument('--lig-gro', help='Ligand GRO file.')
+    parser.add_argument('--prot-gro', help='Protein GRO file.')
+    parser.add_argument('--complex-top', help='Complex TOP file.')
+    parser.add_argument('--complex-gro', help='Complex GRO file.')
+    args = parser.parse_args()
+    merge_gro_files(args.prot_gro, args.lig_gro, args.complex_gro)
+    merge_top_files(args.prot_top, args.lig_top, args.complex_top)
+
+
+if __name__ == "__main__":
+    main()
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/complex.gro	Wed Apr 15 14:23:07 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
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/complex.top	Wed Apr 15 14:23:07 2020 -0400
@@ -0,0 +1,18615 @@
+;
+;	File 'topol.top' was generated
+;	By user: unknown (1000)
+;	On host: simon-notebook
+;	At date: Wed Aug 28 14:35:18 2019
+;
+;	This is a standalone topology file
+;
+;	Created by:
+;	                    :-) GROMACS - gmx pdb2gmx, 2019.1 (-:
+;	
+;	Executable:   /home/simon/miniconda3/envs/gmx/bin/gmx
+;	Data prefix:  /home/simon/miniconda3/envs/gmx
+;	Working dir:  /home/simon/Repos/galaxy-tools-compchem/tools/gromacs
+;	Command line:
+;	  gmx pdb2gmx -f test-data/1AKI.pdb -o processed.gro -p topol.top -i posres.itp -water spce -ff oplsaa -noignh
+;	Force field was read from the standard GROMACS share directory.
+;
+
+; Include forcefield parameters
+#include "oplsaa.ff/forcefield.itp"
+
+; Include ligand atomtypes
+[ atomtypes ]
+;name   bond_type     mass     charge   ptype   sigma         epsilon       Amb
+ C        C           0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
+ CZ       CZ          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
+ CK       CK          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
+ CM       CM          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
+ CD       CD          0.00000  0.00000   A     3.39967e-01   3.59824e-01 ; 1.91  0.0860
+ NB       NB          0.00000  0.00000   A     3.25000e-01   7.11280e-01 ; 1.82  0.1700
+ N*       N*          0.00000  0.00000   A     3.25000e-01   7.11280e-01 ; 1.82  0.1700
+ DU       DU          0.00000  0.00000   A     0.00000e+00   0.00000e+00 ; 0.00  0.0000
+ F        F           0.00000  0.00000   A     3.11815e-01   2.55224e-01 ; 1.75  0.0610
+ O        O           0.00000  0.00000   A     2.95992e-01   8.78640e-01 ; 1.66  0.2100
+
+[ moleculetype ]
+; Name            nrexcl
+Protein_chain_A     3
+
+[ atoms ]
+;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
+; residue   1 LYS rtp LYSH q +2.0
+     1   opls_287      1    LYS      N      1       -0.3    14.0027
+     2   opls_290      1    LYS     H1      1       0.33      1.008
+     3   opls_290      1    LYS     H2      1       0.33      1.008
+     4   opls_290      1    LYS     H3      1       0.33      1.008
+     5  opls_293B      1    LYS     CA      1       0.25     12.011
+     6   opls_140      1    LYS     HA      1       0.06      1.008
+     7   opls_136      1    LYS     CB      2      -0.12     12.011
+     8   opls_140      1    LYS    HB1      2       0.06      1.008
+     9   opls_140      1    LYS    HB2      2       0.06      1.008
+    10   opls_136      1    LYS     CG      3      -0.12     12.011
+    11   opls_140      1    LYS    HG1      3       0.06      1.008
+    12   opls_140      1    LYS    HG2      3       0.06      1.008
+    13   opls_136      1    LYS     CD      4      -0.12     12.011
+    14   opls_140      1    LYS    HD1      4       0.06      1.008
+    15   opls_140      1    LYS    HD2      4       0.06      1.008
+    16   opls_292      1    LYS     CE      5       0.19     12.011
+    17   opls_140      1    LYS    HE1      5       0.06      1.008
+    18   opls_140      1    LYS    HE2      5       0.06      1.008
+    19   opls_287      1    LYS     NZ      6       -0.3    14.0067
+    20   opls_290      1    LYS    HZ1      6       0.33      1.008
+    21   opls_290      1    LYS    HZ2      6       0.33      1.008
+    22   opls_290      1    LYS    HZ3      6       0.33      1.008
+    23   opls_235      1    LYS      C      7        0.5     12.011
+    24   opls_236      1    LYS      O      7       -0.5    15.9994   ; qtot 2
+; residue   2 VAL rtp VAL  q  0.0
+    25   opls_238      2    VAL      N      8       -0.5    14.0067
+    26   opls_241      2    VAL      H      8        0.3      1.008
+    27  opls_224B      2    VAL     CA      8       0.14     12.011
+    28   opls_140      2    VAL     HA      8       0.06      1.008
+    29   opls_137      2    VAL     CB      9      -0.06     12.011
+    30   opls_140      2    VAL     HB      9       0.06      1.008
+    31   opls_135      2    VAL    CG1     10      -0.18     12.011
+    32   opls_140      2    VAL   HG11     10       0.06      1.008
+    33   opls_140      2    VAL   HG12     10       0.06      1.008
+    34   opls_140      2    VAL   HG13     10       0.06      1.008
+    35   opls_135      2    VAL    CG2     11      -0.18     12.011
+    36   opls_140      2    VAL   HG21     11       0.06      1.008
+    37   opls_140      2    VAL   HG22     11       0.06      1.008
+    38   opls_140      2    VAL   HG23     11       0.06      1.008
+    39   opls_235      2    VAL      C     12        0.5     12.011
+    40   opls_236      2    VAL      O     12       -0.5    15.9994   ; qtot 2
+; residue   3 PHE rtp PHE  q  0.0
+    41   opls_238      3    PHE      N     13       -0.5    14.0067
+    42   opls_241      3    PHE      H     13        0.3      1.008
+    43  opls_224B      3    PHE     CA     13       0.14     12.011
+    44   opls_140      3    PHE     HA     13       0.06      1.008
+    45   opls_149      3    PHE     CB     14     -0.005     12.011
+    46   opls_140      3    PHE    HB1     14       0.06      1.008
+    47   opls_140      3    PHE    HB2     14       0.06      1.008
+    48   opls_145      3    PHE     CG     14     -0.115     12.011
+    49   opls_145      3    PHE    CD1     15     -0.115     12.011
+    50   opls_146      3    PHE    HD1     15      0.115      1.008
+    51   opls_145      3    PHE    CD2     16     -0.115     12.011
+    52   opls_146      3    PHE    HD2     16      0.115      1.008
+    53   opls_145      3    PHE    CE1     17     -0.115     12.011
+    54   opls_146      3    PHE    HE1     17      0.115      1.008
+    55   opls_145      3    PHE    CE2     18     -0.115     12.011
+    56   opls_146      3    PHE    HE2     18      0.115      1.008
+    57   opls_145      3    PHE     CZ     19     -0.115     12.011
+    58   opls_146      3    PHE     HZ     19      0.115      1.008
+    59   opls_235      3    PHE      C     20        0.5     12.011
+    60   opls_236      3    PHE      O     20       -0.5    15.9994   ; qtot 2
+; residue   4 GLY rtp GLY  q  0.0
+    61   opls_238      4    GLY      N     21       -0.5    14.0067
+    62   opls_241      4    GLY      H     21        0.3      1.008
+    63  opls_223B      4    GLY     CA     21       0.08     12.011
+    64   opls_140      4    GLY    HA1     21       0.06      1.008
+    65   opls_140      4    GLY    HA2     21       0.06      1.008
+    66   opls_235      4    GLY      C     22        0.5     12.011
+    67   opls_236      4    GLY      O     22       -0.5    15.9994   ; qtot 2
+; residue   5 ARG rtp ARG  q +1.0
+    68   opls_238      5    ARG      N     23       -0.5    14.0067
+    69   opls_241      5    ARG      H     23        0.3      1.008
+    70  opls_224B      5    ARG     CA     23       0.14     12.011
+    71   opls_140      5    ARG     HA     23       0.06      1.008
+    72   opls_136      5    ARG     CB     24      -0.12     12.011
+    73   opls_140      5    ARG    HB1     24       0.06      1.008
+    74   opls_140      5    ARG    HB2     24       0.06      1.008
+    75   opls_308      5    ARG     CG     25      -0.05     12.011
+    76   opls_140      5    ARG    HG1     25       0.06      1.008
+    77   opls_140      5    ARG    HG2     25       0.06      1.008
+    78   opls_307      5    ARG     CD     26       0.19     12.011
+    79   opls_140      5    ARG    HD1     26       0.06      1.008
+    80   opls_140      5    ARG    HD2     26       0.06      1.008
+    81   opls_303      5    ARG     NE     27       -0.7    14.0067
+    82   opls_304      5    ARG     HE     27       0.44      1.008
+    83   opls_302      5    ARG     CZ     27       0.64     12.011
+    84   opls_300      5    ARG    NH1     28       -0.8    14.0067
+    85   opls_301      5    ARG   HH11     28       0.46      1.008
+    86   opls_301      5    ARG   HH12     28       0.46      1.008
+    87   opls_300      5    ARG    NH2     29       -0.8    14.0067
+    88   opls_301      5    ARG   HH21     29       0.46      1.008
+    89   opls_301      5    ARG   HH22     29       0.46      1.008
+    90   opls_235      5    ARG      C     30        0.5     12.011
+    91   opls_236      5    ARG      O     30       -0.5    15.9994   ; qtot 3
+; residue   6 CYS rtp CYS2 q  0.0
+    92   opls_238      6    CYS      N     31       -0.5    14.0067
+    93   opls_241      6    CYS      H     31        0.3      1.008
+    94  opls_224B      6    CYS     CA     31       0.14     12.011
+    95   opls_140      6    CYS     HA     31       0.06      1.008
+    96   opls_214      6    CYS     CB     32     0.0975     12.011
+    97   opls_140      6    CYS    HB1     32       0.06      1.008
+    98   opls_140      6    CYS    HB2     32       0.06      1.008
+    99   opls_203      6    CYS     SG     32    -0.2175      32.06
+   100   opls_235      6    CYS      C     33        0.5     12.011
+   101   opls_236      6    CYS      O     33       -0.5    15.9994   ; qtot 3
+; residue   7 GLU rtp GLU  q -1.0
+   102   opls_238      7    GLU      N     34       -0.5    14.0067
+   103   opls_241      7    GLU      H     34        0.3      1.008
+   104  opls_224B      7    GLU     CA     34       0.14     12.011
+   105   opls_140      7    GLU     HA     34       0.06      1.008
+   106   opls_136      7    GLU     CB     35      -0.12     12.011
+   107   opls_140      7    GLU    HB1     35       0.06      1.008
+   108   opls_140      7    GLU    HB2     35       0.06      1.008
+   109   opls_274      7    GLU     CG     36      -0.22     12.011
+   110   opls_140      7    GLU    HG1     36       0.06      1.008
+   111   opls_140      7    GLU    HG2     36       0.06      1.008
+   112   opls_271      7    GLU     CD     37        0.7     12.011
+   113   opls_272      7    GLU    OE1     37       -0.8    15.9994
+   114   opls_272      7    GLU    OE2     37       -0.8    15.9994
+   115   opls_235      7    GLU      C     38        0.5     12.011
+   116   opls_236      7    GLU      O     38       -0.5    15.9994   ; qtot 2
+; residue   8 LEU rtp LEU  q  0.0
+   117   opls_238      8    LEU      N     39       -0.5    14.0067
+   118   opls_241      8    LEU      H     39        0.3      1.008
+   119  opls_224B      8    LEU     CA     39       0.14     12.011
+   120   opls_140      8    LEU     HA     39       0.06      1.008
+   121   opls_136      8    LEU     CB     40      -0.12     12.011
+   122   opls_140      8    LEU    HB1     40       0.06      1.008
+   123   opls_140      8    LEU    HB2     40       0.06      1.008
+   124   opls_137      8    LEU     CG     41      -0.06     12.011
+   125   opls_140      8    LEU     HG     41       0.06      1.008
+   126   opls_135      8    LEU    CD1     42      -0.18     12.011
+   127   opls_140      8    LEU   HD11     42       0.06      1.008
+   128   opls_140      8    LEU   HD12     42       0.06      1.008
+   129   opls_140      8    LEU   HD13     42       0.06      1.008
+   130   opls_135      8    LEU    CD2     43      -0.18     12.011
+   131   opls_140      8    LEU   HD21     43       0.06      1.008
+   132   opls_140      8    LEU   HD22     43       0.06      1.008
+   133   opls_140      8    LEU   HD23     43       0.06      1.008
+   134   opls_235      8    LEU      C     44        0.5     12.011
+   135   opls_236      8    LEU      O     44       -0.5    15.9994   ; qtot 2
+; residue   9 ALA rtp ALA  q  0.0
+   136   opls_238      9    ALA      N     45       -0.5    14.0067
+   137   opls_241      9    ALA      H     45        0.3      1.008
+   138  opls_224B      9    ALA     CA     45       0.14     12.011
+   139   opls_140      9    ALA     HA     45       0.06      1.008
+   140   opls_135      9    ALA     CB     46      -0.18     12.011
+   141   opls_140      9    ALA    HB1     46       0.06      1.008
+   142   opls_140      9    ALA    HB2     46       0.06      1.008
+   143   opls_140      9    ALA    HB3     46       0.06      1.008
+   144   opls_235      9    ALA      C     47        0.5     12.011
+   145   opls_236      9    ALA      O     47       -0.5    15.9994   ; qtot 2
+; residue  10 ALA rtp ALA  q  0.0
+   146   opls_238     10    ALA      N     48       -0.5    14.0067
+   147   opls_241     10    ALA      H     48        0.3      1.008
+   148  opls_224B     10    ALA     CA     48       0.14     12.011
+   149   opls_140     10    ALA     HA     48       0.06      1.008
+   150   opls_135     10    ALA     CB     49      -0.18     12.011
+   151   opls_140     10    ALA    HB1     49       0.06      1.008
+   152   opls_140     10    ALA    HB2     49       0.06      1.008
+   153   opls_140     10    ALA    HB3     49       0.06      1.008
+   154   opls_235     10    ALA      C     50        0.5     12.011
+   155   opls_236     10    ALA      O     50       -0.5    15.9994   ; qtot 2
+; residue  11 ALA rtp ALA  q  0.0
+   156   opls_238     11    ALA      N     51       -0.5    14.0067
+   157   opls_241     11    ALA      H     51        0.3      1.008
+   158  opls_224B     11    ALA     CA     51       0.14     12.011
+   159   opls_140     11    ALA     HA     51       0.06      1.008
+   160   opls_135     11    ALA     CB     52      -0.18     12.011
+   161   opls_140     11    ALA    HB1     52       0.06      1.008
+   162   opls_140     11    ALA    HB2     52       0.06      1.008
+   163   opls_140     11    ALA    HB3     52       0.06      1.008
+   164   opls_235     11    ALA      C     53        0.5     12.011
+   165   opls_236     11    ALA      O     53       -0.5    15.9994   ; qtot 2
+; residue  12 MET rtp MET  q  0.0
+   166   opls_238     12    MET      N     54       -0.5    14.0067
+   167   opls_241     12    MET      H     54        0.3      1.008
+   168  opls_224B     12    MET     CA     54       0.14     12.011
+   169   opls_140     12    MET     HA     54       0.06      1.008
+   170   opls_136     12    MET     CB     55      -0.12     12.011
+   171   opls_140     12    MET    HB1     55       0.06      1.008
+   172   opls_140     12    MET    HB2     55       0.06      1.008
+   173   opls_210     12    MET     CG     56      0.048     12.011
+   174   opls_140     12    MET    HG1     56       0.06      1.008
+   175   opls_140     12    MET    HG2     56       0.06      1.008
+   176   opls_202     12    MET     SD     57     -0.335      32.06
+   177   opls_209     12    MET     CE     58     -0.013     12.011
+   178   opls_140     12    MET    HE1     58       0.06      1.008
+   179   opls_140     12    MET    HE2     58       0.06      1.008
+   180   opls_140     12    MET    HE3     58       0.06      1.008
+   181   opls_235     12    MET      C     59        0.5     12.011
+   182   opls_236     12    MET      O     59       -0.5    15.9994   ; qtot 2
+; residue  13 LYS rtp LYSH q +1.0
+   183   opls_238     13    LYS      N     60       -0.5    14.0067
+   184   opls_241     13    LYS      H     60        0.3      1.008
+   185  opls_224B     13    LYS     CA     60       0.14     12.011
+   186   opls_140     13    LYS     HA     60       0.06      1.008
+   187   opls_136     13    LYS     CB     61      -0.12     12.011
+   188   opls_140     13    LYS    HB1     61       0.06      1.008
+   189   opls_140     13    LYS    HB2     61       0.06      1.008
+   190   opls_136     13    LYS     CG     62      -0.12     12.011
+   191   opls_140     13    LYS    HG1     62       0.06      1.008
+   192   opls_140     13    LYS    HG2     62       0.06      1.008
+   193   opls_136     13    LYS     CD     63      -0.12     12.011
+   194   opls_140     13    LYS    HD1     63       0.06      1.008
+   195   opls_140     13    LYS    HD2     63       0.06      1.008
+   196   opls_292     13    LYS     CE     64       0.19     12.011
+   197   opls_140     13    LYS    HE1     64       0.06      1.008
+   198   opls_140     13    LYS    HE2     64       0.06      1.008
+   199   opls_287     13    LYS     NZ     65       -0.3    14.0067
+   200   opls_290     13    LYS    HZ1     65       0.33      1.008
+   201   opls_290     13    LYS    HZ2     65       0.33      1.008
+   202   opls_290     13    LYS    HZ3     65       0.33      1.008
+   203   opls_235     13    LYS      C     66        0.5     12.011
+   204   opls_236     13    LYS      O     66       -0.5    15.9994   ; qtot 3
+; residue  14 ARG rtp ARG  q +1.0
+   205   opls_238     14    ARG      N     67       -0.5    14.0067
+   206   opls_241     14    ARG      H     67        0.3      1.008
+   207  opls_224B     14    ARG     CA     67       0.14     12.011
+   208   opls_140     14    ARG     HA     67       0.06      1.008
+   209   opls_136     14    ARG     CB     68      -0.12     12.011
+   210   opls_140     14    ARG    HB1     68       0.06      1.008
+   211   opls_140     14    ARG    HB2     68       0.06      1.008
+   212   opls_308     14    ARG     CG     69      -0.05     12.011
+   213   opls_140     14    ARG    HG1     69       0.06      1.008
+   214   opls_140     14    ARG    HG2     69       0.06      1.008
+   215   opls_307     14    ARG     CD     70       0.19     12.011
+   216   opls_140     14    ARG    HD1     70       0.06      1.008
+   217   opls_140     14    ARG    HD2     70       0.06      1.008
+   218   opls_303     14    ARG     NE     71       -0.7    14.0067
+   219   opls_304     14    ARG     HE     71       0.44      1.008
+   220   opls_302     14    ARG     CZ     71       0.64     12.011
+   221   opls_300     14    ARG    NH1     72       -0.8    14.0067
+   222   opls_301     14    ARG   HH11     72       0.46      1.008
+   223   opls_301     14    ARG   HH12     72       0.46      1.008
+   224   opls_300     14    ARG    NH2     73       -0.8    14.0067
+   225   opls_301     14    ARG   HH21     73       0.46      1.008
+   226   opls_301     14    ARG   HH22     73       0.46      1.008
+   227   opls_235     14    ARG      C     74        0.5     12.011
+   228   opls_236     14    ARG      O     74       -0.5    15.9994   ; qtot 4
+; residue  15 HIS rtp HISE q  0.0
+   229   opls_238     15    HIS      N     75       -0.5    14.0067
+   230   opls_241     15    HIS      H     75        0.3      1.008
+   231  opls_224B     15    HIS     CA     75       0.14     12.011
+   232   opls_140     15    HIS     HA     75       0.06      1.008
+   233   opls_505     15    HIS     CB     76     -0.005     12.011
+   234   opls_140     15    HIS    HB1     76       0.06      1.008
+   235   opls_140     15    HIS    HB2     76       0.06      1.008
+   236   opls_507     15    HIS     CG     77     -0.015     12.011
+   237   opls_511     15    HIS    ND1     77      -0.49    14.0067
+   238   opls_508     15    HIS    CD2     78      0.015     12.011
+   239   opls_146     15    HIS    HD2     78      0.115      1.008
+   240   opls_506     15    HIS    CE1     79      0.295     12.011
+   241   opls_146     15    HIS    HE1     79      0.115      1.008
+   242   opls_503     15    HIS    NE2     80      -0.57    14.0067
+   243   opls_504     15    HIS    HE2     80       0.42      1.008
+   244   opls_235     15    HIS      C     81        0.5     12.011
+   245   opls_236     15    HIS      O     81       -0.5    15.9994   ; qtot 4
+; residue  16 GLY rtp GLY  q  0.0
+   246   opls_238     16    GLY      N     82       -0.5    14.0067
+   247   opls_241     16    GLY      H     82        0.3      1.008
+   248  opls_223B     16    GLY     CA     82       0.08     12.011
+   249   opls_140     16    GLY    HA1     82       0.06      1.008
+   250   opls_140     16    GLY    HA2     82       0.06      1.008
+   251   opls_235     16    GLY      C     83        0.5     12.011
+   252   opls_236     16    GLY      O     83       -0.5    15.9994   ; qtot 4
+; residue  17 LEU rtp LEU  q  0.0
+   253   opls_238     17    LEU      N     84       -0.5    14.0067
+   254   opls_241     17    LEU      H     84        0.3      1.008
+   255  opls_224B     17    LEU     CA     84       0.14     12.011
+   256   opls_140     17    LEU     HA     84       0.06      1.008
+   257   opls_136     17    LEU     CB     85      -0.12     12.011
+   258   opls_140     17    LEU    HB1     85       0.06      1.008
+   259   opls_140     17    LEU    HB2     85       0.06      1.008
+   260   opls_137     17    LEU     CG     86      -0.06     12.011
+   261   opls_140     17    LEU     HG     86       0.06      1.008
+   262   opls_135     17    LEU    CD1     87      -0.18     12.011
+   263   opls_140     17    LEU   HD11     87       0.06      1.008
+   264   opls_140     17    LEU   HD12     87       0.06      1.008
+   265   opls_140     17    LEU   HD13     87       0.06      1.008
+   266   opls_135     17    LEU    CD2     88      -0.18     12.011
+   267   opls_140     17    LEU   HD21     88       0.06      1.008
+   268   opls_140     17    LEU   HD22     88       0.06      1.008
+   269   opls_140     17    LEU   HD23     88       0.06      1.008
+   270   opls_235     17    LEU      C     89        0.5     12.011
+   271   opls_236     17    LEU      O     89       -0.5    15.9994   ; qtot 4
+; residue  18 ASP rtp ASP  q -1.0
+   272   opls_238     18    ASP      N     90       -0.5    14.0067
+   273   opls_241     18    ASP      H     90        0.3      1.008
+   274  opls_224B     18    ASP     CA     90       0.14     12.011
+   275   opls_140     18    ASP     HA     90       0.06      1.008
+   276   opls_274     18    ASP     CB     91      -0.22     12.011
+   277   opls_140     18    ASP    HB1     91       0.06      1.008
+   278   opls_140     18    ASP    HB2     91       0.06      1.008
+   279   opls_271     18    ASP     CG     92        0.7     12.011
+   280   opls_272     18    ASP    OD1     92       -0.8    15.9994
+   281   opls_272     18    ASP    OD2     92       -0.8    15.9994
+   282   opls_235     18    ASP      C     93        0.5     12.011
+   283   opls_236     18    ASP      O     93       -0.5    15.9994   ; qtot 3
+; residue  19 ASN rtp ASN  q  0.0
+   284   opls_238     19    ASN      N     94       -0.5    14.0067
+   285   opls_241     19    ASN      H     94        0.3      1.008
+   286  opls_224B     19    ASN     CA     95       0.14     12.011
+   287   opls_140     19    ASN     HA     95       0.06      1.008
+   288   opls_136     19    ASN     CB     96      -0.12     12.011
+   289   opls_140     19    ASN    HB1     96       0.06      1.008
+   290   opls_140     19    ASN    HB2     96       0.06      1.008
+   291   opls_235     19    ASN     CG     97        0.5     12.011
+   292   opls_236     19    ASN    OD1     97       -0.5    15.9994
+   293   opls_237     19    ASN    ND2     98      -0.76    14.0067
+   294   opls_240     19    ASN   HD21     98       0.38      1.008
+   295   opls_240     19    ASN   HD22     98       0.38      1.008
+   296   opls_235     19    ASN      C     99        0.5     12.011
+   297   opls_236     19    ASN      O     99       -0.5    15.9994   ; qtot 3
+; residue  20 TYR rtp TYR  q  0.0
+   298   opls_238     20    TYR      N    100       -0.5    14.0067
+   299   opls_241     20    TYR      H    100        0.3      1.008
+   300  opls_224B     20    TYR     CA    100       0.14     12.011
+   301   opls_140     20    TYR     HA    100       0.06      1.008
+   302   opls_149     20    TYR     CB    101     -0.005     12.011
+   303   opls_140     20    TYR    HB1    101       0.06      1.008
+   304   opls_140     20    TYR    HB2    101       0.06      1.008
+   305   opls_145     20    TYR     CG    101     -0.115     12.011
+   306   opls_145     20    TYR    CD1    102     -0.115     12.011
+   307   opls_146     20    TYR    HD1    102      0.115      1.008
+   308   opls_145     20    TYR    CD2    103     -0.115     12.011
+   309   opls_146     20    TYR    HD2    103      0.115      1.008
+   310   opls_145     20    TYR    CE1    104     -0.115     12.011
+   311   opls_146     20    TYR    HE1    104      0.115      1.008
+   312   opls_145     20    TYR    CE2    105     -0.115     12.011
+   313   opls_146     20    TYR    HE2    105      0.115      1.008
+   314   opls_166     20    TYR     CZ    106       0.15     12.011
+   315   opls_167     20    TYR     OH    106     -0.585    15.9994
+   316   opls_168     20    TYR     HH    106      0.435      1.008
+   317   opls_235     20    TYR      C    107        0.5     12.011
+   318   opls_236     20    TYR      O    107       -0.5    15.9994   ; qtot 3
+; residue  21 ARG rtp ARG  q +1.0
+   319   opls_238     21    ARG      N    108       -0.5    14.0067
+   320   opls_241     21    ARG      H    108        0.3      1.008
+   321  opls_224B     21    ARG     CA    108       0.14     12.011
+   322   opls_140     21    ARG     HA    108       0.06      1.008
+   323   opls_136     21    ARG     CB    109      -0.12     12.011
+   324   opls_140     21    ARG    HB1    109       0.06      1.008
+   325   opls_140     21    ARG    HB2    109       0.06      1.008
+   326   opls_308     21    ARG     CG    110      -0.05     12.011
+   327   opls_140     21    ARG    HG1    110       0.06      1.008
+   328   opls_140     21    ARG    HG2    110       0.06      1.008
+   329   opls_307     21    ARG     CD    111       0.19     12.011
+   330   opls_140     21    ARG    HD1    111       0.06      1.008
+   331   opls_140     21    ARG    HD2    111       0.06      1.008
+   332   opls_303     21    ARG     NE    112       -0.7    14.0067
+   333   opls_304     21    ARG     HE    112       0.44      1.008
+   334   opls_302     21    ARG     CZ    112       0.64     12.011
+   335   opls_300     21    ARG    NH1    113       -0.8    14.0067
+   336   opls_301     21    ARG   HH11    113       0.46      1.008
+   337   opls_301     21    ARG   HH12    113       0.46      1.008
+   338   opls_300     21    ARG    NH2    114       -0.8    14.0067
+   339   opls_301     21    ARG   HH21    114       0.46      1.008
+   340   opls_301     21    ARG   HH22    114       0.46      1.008
+   341   opls_235     21    ARG      C    115        0.5     12.011
+   342   opls_236     21    ARG      O    115       -0.5    15.9994   ; qtot 4
+; residue  22 GLY rtp GLY  q  0.0
+   343   opls_238     22    GLY      N    116       -0.5    14.0067
+   344   opls_241     22    GLY      H    116        0.3      1.008
+   345  opls_223B     22    GLY     CA    116       0.08     12.011
+   346   opls_140     22    GLY    HA1    116       0.06      1.008
+   347   opls_140     22    GLY    HA2    116       0.06      1.008
+   348   opls_235     22    GLY      C    117        0.5     12.011
+   349   opls_236     22    GLY      O    117       -0.5    15.9994   ; qtot 4
+; residue  23 TYR rtp TYR  q  0.0
+   350   opls_238     23    TYR      N    118       -0.5    14.0067
+   351   opls_241     23    TYR      H    118        0.3      1.008
+   352  opls_224B     23    TYR     CA    118       0.14     12.011
+   353   opls_140     23    TYR     HA    118       0.06      1.008
+   354   opls_149     23    TYR     CB    119     -0.005     12.011
+   355   opls_140     23    TYR    HB1    119       0.06      1.008
+   356   opls_140     23    TYR    HB2    119       0.06      1.008
+   357   opls_145     23    TYR     CG    119     -0.115     12.011
+   358   opls_145     23    TYR    CD1    120     -0.115     12.011
+   359   opls_146     23    TYR    HD1    120      0.115      1.008
+   360   opls_145     23    TYR    CD2    121     -0.115     12.011
+   361   opls_146     23    TYR    HD2    121      0.115      1.008
+   362   opls_145     23    TYR    CE1    122     -0.115     12.011
+   363   opls_146     23    TYR    HE1    122      0.115      1.008
+   364   opls_145     23    TYR    CE2    123     -0.115     12.011
+   365   opls_146     23    TYR    HE2    123      0.115      1.008
+   366   opls_166     23    TYR     CZ    124       0.15     12.011
+   367   opls_167     23    TYR     OH    124     -0.585    15.9994
+   368   opls_168     23    TYR     HH    124      0.435      1.008
+   369   opls_235     23    TYR      C    125        0.5     12.011
+   370   opls_236     23    TYR      O    125       -0.5    15.9994   ; qtot 4
+; residue  24 SER rtp SER  q  0.0
+   371   opls_238     24    SER      N    126       -0.5    14.0067
+   372   opls_241     24    SER      H    126        0.3      1.008
+   373  opls_224B     24    SER     CA    126       0.14     12.011
+   374   opls_140     24    SER     HA    126       0.06      1.008
+   375   opls_157     24    SER     CB    127      0.145     12.011
+   376   opls_140     24    SER    HB1    127       0.06      1.008
+   377   opls_140     24    SER    HB2    127       0.06      1.008
+   378   opls_154     24    SER     OG    128     -0.683    15.9994
+   379   opls_155     24    SER     HG    128      0.418      1.008
+   380   opls_235     24    SER      C    129        0.5     12.011
+   381   opls_236     24    SER      O    129       -0.5    15.9994   ; qtot 4
+; residue  25 LEU rtp LEU  q  0.0
+   382   opls_238     25    LEU      N    130       -0.5    14.0067
+   383   opls_241     25    LEU      H    130        0.3      1.008
+   384  opls_224B     25    LEU     CA    130       0.14     12.011
+   385   opls_140     25    LEU     HA    130       0.06      1.008
+   386   opls_136     25    LEU     CB    131      -0.12     12.011
+   387   opls_140     25    LEU    HB1    131       0.06      1.008
+   388   opls_140     25    LEU    HB2    131       0.06      1.008
+   389   opls_137     25    LEU     CG    132      -0.06     12.011
+   390   opls_140     25    LEU     HG    132       0.06      1.008
+   391   opls_135     25    LEU    CD1    133      -0.18     12.011
+   392   opls_140     25    LEU   HD11    133       0.06      1.008
+   393   opls_140     25    LEU   HD12    133       0.06      1.008
+   394   opls_140     25    LEU   HD13    133       0.06      1.008
+   395   opls_135     25    LEU    CD2    134      -0.18     12.011
+   396   opls_140     25    LEU   HD21    134       0.06      1.008
+   397   opls_140     25    LEU   HD22    134       0.06      1.008
+   398   opls_140     25    LEU   HD23    134       0.06      1.008
+   399   opls_235     25    LEU      C    135        0.5     12.011
+   400   opls_236     25    LEU      O    135       -0.5    15.9994   ; qtot 4
+; residue  26 GLY rtp GLY  q  0.0
+   401   opls_238     26    GLY      N    136       -0.5    14.0067
+   402   opls_241     26    GLY      H    136        0.3      1.008
+   403  opls_223B     26    GLY     CA    136       0.08     12.011
+   404   opls_140     26    GLY    HA1    136       0.06      1.008
+   405   opls_140     26    GLY    HA2    136       0.06      1.008
+   406   opls_235     26    GLY      C    137        0.5     12.011
+   407   opls_236     26    GLY      O    137       -0.5    15.9994   ; qtot 4
+; residue  27 ASN rtp ASN  q  0.0
+   408   opls_238     27    ASN      N    138       -0.5    14.0067
+   409   opls_241     27    ASN      H    138        0.3      1.008
+   410  opls_224B     27    ASN     CA    139       0.14     12.011
+   411   opls_140     27    ASN     HA    139       0.06      1.008
+   412   opls_136     27    ASN     CB    140      -0.12     12.011
+   413   opls_140     27    ASN    HB1    140       0.06      1.008
+   414   opls_140     27    ASN    HB2    140       0.06      1.008
+   415   opls_235     27    ASN     CG    141        0.5     12.011
+   416   opls_236     27    ASN    OD1    141       -0.5    15.9994
+   417   opls_237     27    ASN    ND2    142      -0.76    14.0067
+   418   opls_240     27    ASN   HD21    142       0.38      1.008
+   419   opls_240     27    ASN   HD22    142       0.38      1.008
+   420   opls_235     27    ASN      C    143        0.5     12.011
+   421   opls_236     27    ASN      O    143       -0.5    15.9994   ; qtot 4
+; residue  28 TRP rtp TRP  q  0.0
+   422   opls_238     28    TRP      N    144       -0.5    14.0067
+   423   opls_241     28    TRP      H    144        0.3      1.008
+   424  opls_224B     28    TRP     CA    144       0.14     12.011
+   425   opls_140     28    TRP     HA    144       0.06      1.008
+   426   opls_136     28    TRP     CB    145      -0.12     12.011
+   427   opls_140     28    TRP    HB1    145       0.06      1.008
+   428   opls_140     28    TRP    HB2    145       0.06      1.008
+   429   opls_500     28    TRP     CG    146      0.075     12.011
+   430   opls_514     28    TRP    CD1    147     -0.115     12.011
+   431   opls_146     28    TRP    HD1    147      0.115      1.008
+   432   opls_501     28    TRP    CD2    148     -0.055     12.011
+   433   opls_503     28    TRP    NE1    149      -0.57    14.0067
+   434   opls_504     28    TRP    HE1    149       0.42      1.008
+   435   opls_502     28    TRP    CE2    149       0.13     12.011
+   436   opls_145     28    TRP    CE3    150     -0.115     12.011
+   437   opls_146     28    TRP    HE3    150      0.115      1.008
+   438   opls_145     28    TRP    CZ2    151     -0.115     12.011
+   439   opls_146     28    TRP    HZ2    151      0.115      1.008
+   440   opls_145     28    TRP    CZ3    152     -0.115     12.011
+   441   opls_146     28    TRP    HZ3    152      0.115      1.008
+   442   opls_145     28    TRP    CH2    153     -0.115     12.011
+   443   opls_146     28    TRP    HH2    153      0.115      1.008
+   444   opls_235     28    TRP      C    154        0.5     12.011
+   445   opls_236     28    TRP      O    154       -0.5    15.9994   ; qtot 4
+; residue  29 VAL rtp VAL  q  0.0
+   446   opls_238     29    VAL      N    155       -0.5    14.0067
+   447   opls_241     29    VAL      H    155        0.3      1.008
+   448  opls_224B     29    VAL     CA    155       0.14     12.011
+   449   opls_140     29    VAL     HA    155       0.06      1.008
+   450   opls_137     29    VAL     CB    156      -0.06     12.011
+   451   opls_140     29    VAL     HB    156       0.06      1.008
+   452   opls_135     29    VAL    CG1    157      -0.18     12.011
+   453   opls_140     29    VAL   HG11    157       0.06      1.008
+   454   opls_140     29    VAL   HG12    157       0.06      1.008
+   455   opls_140     29    VAL   HG13    157       0.06      1.008
+   456   opls_135     29    VAL    CG2    158      -0.18     12.011
+   457   opls_140     29    VAL   HG21    158       0.06      1.008
+   458   opls_140     29    VAL   HG22    158       0.06      1.008
+   459   opls_140     29    VAL   HG23    158       0.06      1.008
+   460   opls_235     29    VAL      C    159        0.5     12.011
+   461   opls_236     29    VAL      O    159       -0.5    15.9994   ; qtot 4
+; residue  30 CYS rtp CYS2 q  0.0
+   462   opls_238     30    CYS      N    160       -0.5    14.0067
+   463   opls_241     30    CYS      H    160        0.3      1.008
+   464  opls_224B     30    CYS     CA    160       0.14     12.011
+   465   opls_140     30    CYS     HA    160       0.06      1.008
+   466   opls_214     30    CYS     CB    161     0.0975     12.011
+   467   opls_140     30    CYS    HB1    161       0.06      1.008
+   468   opls_140     30    CYS    HB2    161       0.06      1.008
+   469   opls_203     30    CYS     SG    161    -0.2175      32.06
+   470   opls_235     30    CYS      C    162        0.5     12.011
+   471   opls_236     30    CYS      O    162       -0.5    15.9994   ; qtot 4
+; residue  31 ALA rtp ALA  q  0.0
+   472   opls_238     31    ALA      N    163       -0.5    14.0067
+   473   opls_241     31    ALA      H    163        0.3      1.008
+   474  opls_224B     31    ALA     CA    163       0.14     12.011
+   475   opls_140     31    ALA     HA    163       0.06      1.008
+   476   opls_135     31    ALA     CB    164      -0.18     12.011
+   477   opls_140     31    ALA    HB1    164       0.06      1.008
+   478   opls_140     31    ALA    HB2    164       0.06      1.008
+   479   opls_140     31    ALA    HB3    164       0.06      1.008
+   480   opls_235     31    ALA      C    165        0.5     12.011
+   481   opls_236     31    ALA      O    165       -0.5    15.9994   ; qtot 4
+; residue  32 ALA rtp ALA  q  0.0
+   482   opls_238     32    ALA      N    166       -0.5    14.0067
+   483   opls_241     32    ALA      H    166        0.3      1.008
+   484  opls_224B     32    ALA     CA    166       0.14     12.011
+   485   opls_140     32    ALA     HA    166       0.06      1.008
+   486   opls_135     32    ALA     CB    167      -0.18     12.011
+   487   opls_140     32    ALA    HB1    167       0.06      1.008
+   488   opls_140     32    ALA    HB2    167       0.06      1.008
+   489   opls_140     32    ALA    HB3    167       0.06      1.008
+   490   opls_235     32    ALA      C    168        0.5     12.011
+   491   opls_236     32    ALA      O    168       -0.5    15.9994   ; qtot 4
+; residue  33 LYS rtp LYSH q +1.0
+   492   opls_238     33    LYS      N    169       -0.5    14.0067
+   493   opls_241     33    LYS      H    169        0.3      1.008
+   494  opls_224B     33    LYS     CA    169       0.14     12.011
+   495   opls_140     33    LYS     HA    169       0.06      1.008
+   496   opls_136     33    LYS     CB    170      -0.12     12.011
+   497   opls_140     33    LYS    HB1    170       0.06      1.008
+   498   opls_140     33    LYS    HB2    170       0.06      1.008
+   499   opls_136     33    LYS     CG    171      -0.12     12.011
+   500   opls_140     33    LYS    HG1    171       0.06      1.008
+   501   opls_140     33    LYS    HG2    171       0.06      1.008
+   502   opls_136     33    LYS     CD    172      -0.12     12.011
+   503   opls_140     33    LYS    HD1    172       0.06      1.008
+   504   opls_140     33    LYS    HD2    172       0.06      1.008
+   505   opls_292     33    LYS     CE    173       0.19     12.011
+   506   opls_140     33    LYS    HE1    173       0.06      1.008
+   507   opls_140     33    LYS    HE2    173       0.06      1.008
+   508   opls_287     33    LYS     NZ    174       -0.3    14.0067
+   509   opls_290     33    LYS    HZ1    174       0.33      1.008
+   510   opls_290     33    LYS    HZ2    174       0.33      1.008
+   511   opls_290     33    LYS    HZ3    174       0.33      1.008
+   512   opls_235     33    LYS      C    175        0.5     12.011
+   513   opls_236     33    LYS      O    175       -0.5    15.9994   ; qtot 5
+; residue  34 PHE rtp PHE  q  0.0
+   514   opls_238     34    PHE      N    176       -0.5    14.0067
+   515   opls_241     34    PHE      H    176        0.3      1.008
+   516  opls_224B     34    PHE     CA    176       0.14     12.011
+   517   opls_140     34    PHE     HA    176       0.06      1.008
+   518   opls_149     34    PHE     CB    177     -0.005     12.011
+   519   opls_140     34    PHE    HB1    177       0.06      1.008
+   520   opls_140     34    PHE    HB2    177       0.06      1.008
+   521   opls_145     34    PHE     CG    177     -0.115     12.011
+   522   opls_145     34    PHE    CD1    178     -0.115     12.011
+   523   opls_146     34    PHE    HD1    178      0.115      1.008
+   524   opls_145     34    PHE    CD2    179     -0.115     12.011
+   525   opls_146     34    PHE    HD2    179      0.115      1.008
+   526   opls_145     34    PHE    CE1    180     -0.115     12.011
+   527   opls_146     34    PHE    HE1    180      0.115      1.008
+   528   opls_145     34    PHE    CE2    181     -0.115     12.011
+   529   opls_146     34    PHE    HE2    181      0.115      1.008
+   530   opls_145     34    PHE     CZ    182     -0.115     12.011
+   531   opls_146     34    PHE     HZ    182      0.115      1.008
+   532   opls_235     34    PHE      C    183        0.5     12.011
+   533   opls_236     34    PHE      O    183       -0.5    15.9994   ; qtot 5
+; residue  35 GLU rtp GLU  q -1.0
+   534   opls_238     35    GLU      N    184       -0.5    14.0067
+   535   opls_241     35    GLU      H    184        0.3      1.008
+   536  opls_224B     35    GLU     CA    184       0.14     12.011
+   537   opls_140     35    GLU     HA    184       0.06      1.008
+   538   opls_136     35    GLU     CB    185      -0.12     12.011
+   539   opls_140     35    GLU    HB1    185       0.06      1.008
+   540   opls_140     35    GLU    HB2    185       0.06      1.008
+   541   opls_274     35    GLU     CG    186      -0.22     12.011
+   542   opls_140     35    GLU    HG1    186       0.06      1.008
+   543   opls_140     35    GLU    HG2    186       0.06      1.008
+   544   opls_271     35    GLU     CD    187        0.7     12.011
+   545   opls_272     35    GLU    OE1    187       -0.8    15.9994
+   546   opls_272     35    GLU    OE2    187       -0.8    15.9994
+   547   opls_235     35    GLU      C    188        0.5     12.011
+   548   opls_236     35    GLU      O    188       -0.5    15.9994   ; qtot 4
+; residue  36 SER rtp SER  q  0.0
+   549   opls_238     36    SER      N    189       -0.5    14.0067
+   550   opls_241     36    SER      H    189        0.3      1.008
+   551  opls_224B     36    SER     CA    189       0.14     12.011
+   552   opls_140     36    SER     HA    189       0.06      1.008
+   553   opls_157     36    SER     CB    190      0.145     12.011
+   554   opls_140     36    SER    HB1    190       0.06      1.008
+   555   opls_140     36    SER    HB2    190       0.06      1.008
+   556   opls_154     36    SER     OG    191     -0.683    15.9994
+   557   opls_155     36    SER     HG    191      0.418      1.008
+   558   opls_235     36    SER      C    192        0.5     12.011
+   559   opls_236     36    SER      O    192       -0.5    15.9994   ; qtot 4
+; residue  37 ASN rtp ASN  q  0.0
+   560   opls_238     37    ASN      N    193       -0.5    14.0067
+   561   opls_241     37    ASN      H    193        0.3      1.008
+   562  opls_224B     37    ASN     CA    194       0.14     12.011
+   563   opls_140     37    ASN     HA    194       0.06      1.008
+   564   opls_136     37    ASN     CB    195      -0.12     12.011
+   565   opls_140     37    ASN    HB1    195       0.06      1.008
+   566   opls_140     37    ASN    HB2    195       0.06      1.008
+   567   opls_235     37    ASN     CG    196        0.5     12.011
+   568   opls_236     37    ASN    OD1    196       -0.5    15.9994
+   569   opls_237     37    ASN    ND2    197      -0.76    14.0067
+   570   opls_240     37    ASN   HD21    197       0.38      1.008
+   571   opls_240     37    ASN   HD22    197       0.38      1.008
+   572   opls_235     37    ASN      C    198        0.5     12.011
+   573   opls_236     37    ASN      O    198       -0.5    15.9994   ; qtot 4
+; residue  38 PHE rtp PHE  q  0.0
+   574   opls_238     38    PHE      N    199       -0.5    14.0067
+   575   opls_241     38    PHE      H    199        0.3      1.008
+   576  opls_224B     38    PHE     CA    199       0.14     12.011
+   577   opls_140     38    PHE     HA    199       0.06      1.008
+   578   opls_149     38    PHE     CB    200     -0.005     12.011
+   579   opls_140     38    PHE    HB1    200       0.06      1.008
+   580   opls_140     38    PHE    HB2    200       0.06      1.008
+   581   opls_145     38    PHE     CG    200     -0.115     12.011
+   582   opls_145     38    PHE    CD1    201     -0.115     12.011
+   583   opls_146     38    PHE    HD1    201      0.115      1.008
+   584   opls_145     38    PHE    CD2    202     -0.115     12.011
+   585   opls_146     38    PHE    HD2    202      0.115      1.008
+   586   opls_145     38    PHE    CE1    203     -0.115     12.011
+   587   opls_146     38    PHE    HE1    203      0.115      1.008
+   588   opls_145     38    PHE    CE2    204     -0.115     12.011
+   589   opls_146     38    PHE    HE2    204      0.115      1.008
+   590   opls_145     38    PHE     CZ    205     -0.115     12.011
+   591   opls_146     38    PHE     HZ    205      0.115      1.008
+   592   opls_235     38    PHE      C    206        0.5     12.011
+   593   opls_236     38    PHE      O    206       -0.5    15.9994   ; qtot 4
+; residue  39 ASN rtp ASN  q  0.0
+   594   opls_238     39    ASN      N    207       -0.5    14.0067
+   595   opls_241     39    ASN      H    207        0.3      1.008
+   596  opls_224B     39    ASN     CA    208       0.14     12.011
+   597   opls_140     39    ASN     HA    208       0.06      1.008
+   598   opls_136     39    ASN     CB    209      -0.12     12.011
+   599   opls_140     39    ASN    HB1    209       0.06      1.008
+   600   opls_140     39    ASN    HB2    209       0.06      1.008
+   601   opls_235     39    ASN     CG    210        0.5     12.011
+   602   opls_236     39    ASN    OD1    210       -0.5    15.9994
+   603   opls_237     39    ASN    ND2    211      -0.76    14.0067
+   604   opls_240     39    ASN   HD21    211       0.38      1.008
+   605   opls_240     39    ASN   HD22    211       0.38      1.008
+   606   opls_235     39    ASN      C    212        0.5     12.011
+   607   opls_236     39    ASN      O    212       -0.5    15.9994   ; qtot 4
+; residue  40 THR rtp THR  q  0.0
+   608   opls_238     40    THR      N    213       -0.5    14.0067
+   609   opls_241     40    THR      H    213        0.3      1.008
+   610  opls_224B     40    THR     CA    213       0.14     12.011
+   611   opls_140     40    THR     HA    213       0.06      1.008
+   612   opls_158     40    THR     CB    214      0.205     12.011
+   613   opls_140     40    THR     HB    214       0.06      1.008
+   614   opls_154     40    THR    OG1    214     -0.683    15.9994
+   615   opls_155     40    THR    HG1    214      0.418      1.008
+   616   opls_135     40    THR    CG2    215      -0.18     12.011
+   617   opls_140     40    THR   HG21    215       0.06      1.008
+   618   opls_140     40    THR   HG22    215       0.06      1.008
+   619   opls_140     40    THR   HG23    215       0.06      1.008
+   620   opls_235     40    THR      C    216        0.5     12.011
+   621   opls_236     40    THR      O    216       -0.5    15.9994   ; qtot 4
+; residue  41 GLN rtp GLN  q  0.0
+   622   opls_238     41    GLN      N    217       -0.5    14.0067
+   623   opls_241     41    GLN      H    217        0.3      1.008
+   624  opls_224B     41    GLN     CA    218       0.14     12.011
+   625   opls_140     41    GLN     HA    218       0.06      1.008
+   626   opls_136     41    GLN     CB    219      -0.12     12.011
+   627   opls_140     41    GLN    HB1    219       0.06      1.008
+   628   opls_140     41    GLN    HB2    219       0.06      1.008
+   629   opls_136     41    GLN     CG    220      -0.12     12.011
+   630   opls_140     41    GLN    HG1    220       0.06      1.008
+   631   opls_140     41    GLN    HG2    220       0.06      1.008
+   632   opls_235     41    GLN     CD    221        0.5     12.011
+   633   opls_236     41    GLN    OE1    221       -0.5    15.9994
+   634   opls_237     41    GLN    NE2    222      -0.76    14.0067
+   635   opls_240     41    GLN   HE21    222       0.38      1.008
+   636   opls_240     41    GLN   HE22    222       0.38      1.008
+   637   opls_235     41    GLN      C    223        0.5     12.011
+   638   opls_236     41    GLN      O    223       -0.5    15.9994   ; qtot 4
+; residue  42 ALA rtp ALA  q  0.0
+   639   opls_238     42    ALA      N    224       -0.5    14.0067
+   640   opls_241     42    ALA      H    224        0.3      1.008
+   641  opls_224B     42    ALA     CA    224       0.14     12.011
+   642   opls_140     42    ALA     HA    224       0.06      1.008
+   643   opls_135     42    ALA     CB    225      -0.18     12.011
+   644   opls_140     42    ALA    HB1    225       0.06      1.008
+   645   opls_140     42    ALA    HB2    225       0.06      1.008
+   646   opls_140     42    ALA    HB3    225       0.06      1.008
+   647   opls_235     42    ALA      C    226        0.5     12.011
+   648   opls_236     42    ALA      O    226       -0.5    15.9994   ; qtot 4
+; residue  43 THR rtp THR  q  0.0
+   649   opls_238     43    THR      N    227       -0.5    14.0067
+   650   opls_241     43    THR      H    227        0.3      1.008
+   651  opls_224B     43    THR     CA    227       0.14     12.011
+   652   opls_140     43    THR     HA    227       0.06      1.008
+   653   opls_158     43    THR     CB    228      0.205     12.011
+   654   opls_140     43    THR     HB    228       0.06      1.008
+   655   opls_154     43    THR    OG1    228     -0.683    15.9994
+   656   opls_155     43    THR    HG1    228      0.418      1.008
+   657   opls_135     43    THR    CG2    229      -0.18     12.011
+   658   opls_140     43    THR   HG21    229       0.06      1.008
+   659   opls_140     43    THR   HG22    229       0.06      1.008
+   660   opls_140     43    THR   HG23    229       0.06      1.008
+   661   opls_235     43    THR      C    230        0.5     12.011
+   662   opls_236     43    THR      O    230       -0.5    15.9994   ; qtot 4
+; residue  44 ASN rtp ASN  q  0.0
+   663   opls_238     44    ASN      N    231       -0.5    14.0067
+   664   opls_241     44    ASN      H    231        0.3      1.008
+   665  opls_224B     44    ASN     CA    232       0.14     12.011
+   666   opls_140     44    ASN     HA    232       0.06      1.008
+   667   opls_136     44    ASN     CB    233      -0.12     12.011
+   668   opls_140     44    ASN    HB1    233       0.06      1.008
+   669   opls_140     44    ASN    HB2    233       0.06      1.008
+   670   opls_235     44    ASN     CG    234        0.5     12.011
+   671   opls_236     44    ASN    OD1    234       -0.5    15.9994
+   672   opls_237     44    ASN    ND2    235      -0.76    14.0067
+   673   opls_240     44    ASN   HD21    235       0.38      1.008
+   674   opls_240     44    ASN   HD22    235       0.38      1.008
+   675   opls_235     44    ASN      C    236        0.5     12.011
+   676   opls_236     44    ASN      O    236       -0.5    15.9994   ; qtot 4
+; residue  45 ARG rtp ARG  q +1.0
+   677   opls_238     45    ARG      N    237       -0.5    14.0067
+   678   opls_241     45    ARG      H    237        0.3      1.008
+   679  opls_224B     45    ARG     CA    237       0.14     12.011
+   680   opls_140     45    ARG     HA    237       0.06      1.008
+   681   opls_136     45    ARG     CB    238      -0.12     12.011
+   682   opls_140     45    ARG    HB1    238       0.06      1.008
+   683   opls_140     45    ARG    HB2    238       0.06      1.008
+   684   opls_308     45    ARG     CG    239      -0.05     12.011
+   685   opls_140     45    ARG    HG1    239       0.06      1.008
+   686   opls_140     45    ARG    HG2    239       0.06      1.008
+   687   opls_307     45    ARG     CD    240       0.19     12.011
+   688   opls_140     45    ARG    HD1    240       0.06      1.008
+   689   opls_140     45    ARG    HD2    240       0.06      1.008
+   690   opls_303     45    ARG     NE    241       -0.7    14.0067
+   691   opls_304     45    ARG     HE    241       0.44      1.008
+   692   opls_302     45    ARG     CZ    241       0.64     12.011
+   693   opls_300     45    ARG    NH1    242       -0.8    14.0067
+   694   opls_301     45    ARG   HH11    242       0.46      1.008
+   695   opls_301     45    ARG   HH12    242       0.46      1.008
+   696   opls_300     45    ARG    NH2    243       -0.8    14.0067
+   697   opls_301     45    ARG   HH21    243       0.46      1.008
+   698   opls_301     45    ARG   HH22    243       0.46      1.008
+   699   opls_235     45    ARG      C    244        0.5     12.011
+   700   opls_236     45    ARG      O    244       -0.5    15.9994   ; qtot 5
+; residue  46 ASN rtp ASN  q  0.0
+   701   opls_238     46    ASN      N    245       -0.5    14.0067
+   702   opls_241     46    ASN      H    245        0.3      1.008
+   703  opls_224B     46    ASN     CA    246       0.14     12.011
+   704   opls_140     46    ASN     HA    246       0.06      1.008
+   705   opls_136     46    ASN     CB    247      -0.12     12.011
+   706   opls_140     46    ASN    HB1    247       0.06      1.008
+   707   opls_140     46    ASN    HB2    247       0.06      1.008
+   708   opls_235     46    ASN     CG    248        0.5     12.011
+   709   opls_236     46    ASN    OD1    248       -0.5    15.9994
+   710   opls_237     46    ASN    ND2    249      -0.76    14.0067
+   711   opls_240     46    ASN   HD21    249       0.38      1.008
+   712   opls_240     46    ASN   HD22    249       0.38      1.008
+   713   opls_235     46    ASN      C    250        0.5     12.011
+   714   opls_236     46    ASN      O    250       -0.5    15.9994   ; qtot 5
+; residue  47 THR rtp THR  q  0.0
+   715   opls_238     47    THR      N    251       -0.5    14.0067
+   716   opls_241     47    THR      H    251        0.3      1.008
+   717  opls_224B     47    THR     CA    251       0.14     12.011
+   718   opls_140     47    THR     HA    251       0.06      1.008
+   719   opls_158     47    THR     CB    252      0.205     12.011
+   720   opls_140     47    THR     HB    252       0.06      1.008
+   721   opls_154     47    THR    OG1    252     -0.683    15.9994
+   722   opls_155     47    THR    HG1    252      0.418      1.008
+   723   opls_135     47    THR    CG2    253      -0.18     12.011
+   724   opls_140     47    THR   HG21    253       0.06      1.008
+   725   opls_140     47    THR   HG22    253       0.06      1.008
+   726   opls_140     47    THR   HG23    253       0.06      1.008
+   727   opls_235     47    THR      C    254        0.5     12.011
+   728   opls_236     47    THR      O    254       -0.5    15.9994   ; qtot 5
+; residue  48 ASP rtp ASP  q -1.0
+   729   opls_238     48    ASP      N    255       -0.5    14.0067
+   730   opls_241     48    ASP      H    255        0.3      1.008
+   731  opls_224B     48    ASP     CA    255       0.14     12.011
+   732   opls_140     48    ASP     HA    255       0.06      1.008
+   733   opls_274     48    ASP     CB    256      -0.22     12.011
+   734   opls_140     48    ASP    HB1    256       0.06      1.008
+   735   opls_140     48    ASP    HB2    256       0.06      1.008
+   736   opls_271     48    ASP     CG    257        0.7     12.011
+   737   opls_272     48    ASP    OD1    257       -0.8    15.9994
+   738   opls_272     48    ASP    OD2    257       -0.8    15.9994
+   739   opls_235     48    ASP      C    258        0.5     12.011
+   740   opls_236     48    ASP      O    258       -0.5    15.9994   ; qtot 4
+; residue  49 GLY rtp GLY  q  0.0
+   741   opls_238     49    GLY      N    259       -0.5    14.0067
+   742   opls_241     49    GLY      H    259        0.3      1.008
+   743  opls_223B     49    GLY     CA    259       0.08     12.011
+   744   opls_140     49    GLY    HA1    259       0.06      1.008
+   745   opls_140     49    GLY    HA2    259       0.06      1.008
+   746   opls_235     49    GLY      C    260        0.5     12.011
+   747   opls_236     49    GLY      O    260       -0.5    15.9994   ; qtot 4
+; residue  50 SER rtp SER  q  0.0
+   748   opls_238     50    SER      N    261       -0.5    14.0067
+   749   opls_241     50    SER      H    261        0.3      1.008
+   750  opls_224B     50    SER     CA    261       0.14     12.011
+   751   opls_140     50    SER     HA    261       0.06      1.008
+   752   opls_157     50    SER     CB    262      0.145     12.011
+   753   opls_140     50    SER    HB1    262       0.06      1.008
+   754   opls_140     50    SER    HB2    262       0.06      1.008
+   755   opls_154     50    SER     OG    263     -0.683    15.9994
+   756   opls_155     50    SER     HG    263      0.418      1.008
+   757   opls_235     50    SER      C    264        0.5     12.011
+   758   opls_236     50    SER      O    264       -0.5    15.9994   ; qtot 4
+; residue  51 THR rtp THR  q  0.0
+   759   opls_238     51    THR      N    265       -0.5    14.0067
+   760   opls_241     51    THR      H    265        0.3      1.008
+   761  opls_224B     51    THR     CA    265       0.14     12.011
+   762   opls_140     51    THR     HA    265       0.06      1.008
+   763   opls_158     51    THR     CB    266      0.205     12.011
+   764   opls_140     51    THR     HB    266       0.06      1.008
+   765   opls_154     51    THR    OG1    266     -0.683    15.9994
+   766   opls_155     51    THR    HG1    266      0.418      1.008
+   767   opls_135     51    THR    CG2    267      -0.18     12.011
+   768   opls_140     51    THR   HG21    267       0.06      1.008
+   769   opls_140     51    THR   HG22    267       0.06      1.008
+   770   opls_140     51    THR   HG23    267       0.06      1.008
+   771   opls_235     51    THR      C    268        0.5     12.011
+   772   opls_236     51    THR      O    268       -0.5    15.9994   ; qtot 4
+; residue  52 ASP rtp ASP  q -1.0
+   773   opls_238     52    ASP      N    269       -0.5    14.0067
+   774   opls_241     52    ASP      H    269        0.3      1.008
+   775  opls_224B     52    ASP     CA    269       0.14     12.011
+   776   opls_140     52    ASP     HA    269       0.06      1.008
+   777   opls_274     52    ASP     CB    270      -0.22     12.011
+   778   opls_140     52    ASP    HB1    270       0.06      1.008
+   779   opls_140     52    ASP    HB2    270       0.06      1.008
+   780   opls_271     52    ASP     CG    271        0.7     12.011
+   781   opls_272     52    ASP    OD1    271       -0.8    15.9994
+   782   opls_272     52    ASP    OD2    271       -0.8    15.9994
+   783   opls_235     52    ASP      C    272        0.5     12.011
+   784   opls_236     52    ASP      O    272       -0.5    15.9994   ; qtot 3
+; residue  53 TYR rtp TYR  q  0.0
+   785   opls_238     53    TYR      N    273       -0.5    14.0067
+   786   opls_241     53    TYR      H    273        0.3      1.008
+   787  opls_224B     53    TYR     CA    273       0.14     12.011
+   788   opls_140     53    TYR     HA    273       0.06      1.008
+   789   opls_149     53    TYR     CB    274     -0.005     12.011
+   790   opls_140     53    TYR    HB1    274       0.06      1.008
+   791   opls_140     53    TYR    HB2    274       0.06      1.008
+   792   opls_145     53    TYR     CG    274     -0.115     12.011
+   793   opls_145     53    TYR    CD1    275     -0.115     12.011
+   794   opls_146     53    TYR    HD1    275      0.115      1.008
+   795   opls_145     53    TYR    CD2    276     -0.115     12.011
+   796   opls_146     53    TYR    HD2    276      0.115      1.008
+   797   opls_145     53    TYR    CE1    277     -0.115     12.011
+   798   opls_146     53    TYR    HE1    277      0.115      1.008
+   799   opls_145     53    TYR    CE2    278     -0.115     12.011
+   800   opls_146     53    TYR    HE2    278      0.115      1.008
+   801   opls_166     53    TYR     CZ    279       0.15     12.011
+   802   opls_167     53    TYR     OH    279     -0.585    15.9994
+   803   opls_168     53    TYR     HH    279      0.435      1.008
+   804   opls_235     53    TYR      C    280        0.5     12.011
+   805   opls_236     53    TYR      O    280       -0.5    15.9994   ; qtot 3
+; residue  54 GLY rtp GLY  q  0.0
+   806   opls_238     54    GLY      N    281       -0.5    14.0067
+   807   opls_241     54    GLY      H    281        0.3      1.008
+   808  opls_223B     54    GLY     CA    281       0.08     12.011
+   809   opls_140     54    GLY    HA1    281       0.06      1.008
+   810   opls_140     54    GLY    HA2    281       0.06      1.008
+   811   opls_235     54    GLY      C    282        0.5     12.011
+   812   opls_236     54    GLY      O    282       -0.5    15.9994   ; qtot 3
+; residue  55 ILE rtp ILE  q  0.0
+   813   opls_238     55    ILE      N    283       -0.5    14.0067
+   814   opls_241     55    ILE      H    283        0.3      1.008
+   815  opls_224B     55    ILE     CA    283       0.14     12.011
+   816   opls_140     55    ILE     HA    283       0.06      1.008
+   817   opls_137     55    ILE     CB    284      -0.06     12.011
+   818   opls_140     55    ILE     HB    284       0.06      1.008
+   819   opls_136     55    ILE    CG1    285      -0.12     12.011
+   820   opls_140     55    ILE   HG11    285       0.06      1.008
+   821   opls_140     55    ILE   HG12    285       0.06      1.008
+   822   opls_135     55    ILE    CG2    286      -0.18     12.011
+   823   opls_140     55    ILE   HG21    286       0.06      1.008
+   824   opls_140     55    ILE   HG22    286       0.06      1.008
+   825   opls_140     55    ILE   HG23    286       0.06      1.008
+   826   opls_135     55    ILE     CD    287      -0.18     12.011
+   827   opls_140     55    ILE    HD1    287       0.06      1.008
+   828   opls_140     55    ILE    HD2    287       0.06      1.008
+   829   opls_140     55    ILE    HD3    287       0.06      1.008
+   830   opls_235     55    ILE      C    288        0.5     12.011
+   831   opls_236     55    ILE      O    288       -0.5    15.9994   ; qtot 3
+; residue  56 LEU rtp LEU  q  0.0
+   832   opls_238     56    LEU      N    289       -0.5    14.0067
+   833   opls_241     56    LEU      H    289        0.3      1.008
+   834  opls_224B     56    LEU     CA    289       0.14     12.011
+   835   opls_140     56    LEU     HA    289       0.06      1.008
+   836   opls_136     56    LEU     CB    290      -0.12     12.011
+   837   opls_140     56    LEU    HB1    290       0.06      1.008
+   838   opls_140     56    LEU    HB2    290       0.06      1.008
+   839   opls_137     56    LEU     CG    291      -0.06     12.011
+   840   opls_140     56    LEU     HG    291       0.06      1.008
+   841   opls_135     56    LEU    CD1    292      -0.18     12.011
+   842   opls_140     56    LEU   HD11    292       0.06      1.008
+   843   opls_140     56    LEU   HD12    292       0.06      1.008
+   844   opls_140     56    LEU   HD13    292       0.06      1.008
+   845   opls_135     56    LEU    CD2    293      -0.18     12.011
+   846   opls_140     56    LEU   HD21    293       0.06      1.008
+   847   opls_140     56    LEU   HD22    293       0.06      1.008
+   848   opls_140     56    LEU   HD23    293       0.06      1.008
+   849   opls_235     56    LEU      C    294        0.5     12.011
+   850   opls_236     56    LEU      O    294       -0.5    15.9994   ; qtot 3
+; residue  57 GLN rtp GLN  q  0.0
+   851   opls_238     57    GLN      N    295       -0.5    14.0067
+   852   opls_241     57    GLN      H    295        0.3      1.008
+   853  opls_224B     57    GLN     CA    296       0.14     12.011
+   854   opls_140     57    GLN     HA    296       0.06      1.008
+   855   opls_136     57    GLN     CB    297      -0.12     12.011
+   856   opls_140     57    GLN    HB1    297       0.06      1.008
+   857   opls_140     57    GLN    HB2    297       0.06      1.008
+   858   opls_136     57    GLN     CG    298      -0.12     12.011
+   859   opls_140     57    GLN    HG1    298       0.06      1.008
+   860   opls_140     57    GLN    HG2    298       0.06      1.008
+   861   opls_235     57    GLN     CD    299        0.5     12.011
+   862   opls_236     57    GLN    OE1    299       -0.5    15.9994
+   863   opls_237     57    GLN    NE2    300      -0.76    14.0067
+   864   opls_240     57    GLN   HE21    300       0.38      1.008
+   865   opls_240     57    GLN   HE22    300       0.38      1.008
+   866   opls_235     57    GLN      C    301        0.5     12.011
+   867   opls_236     57    GLN      O    301       -0.5    15.9994   ; qtot 3
+; residue  58 ILE rtp ILE  q  0.0
+   868   opls_238     58    ILE      N    302       -0.5    14.0067
+   869   opls_241     58    ILE      H    302        0.3      1.008
+   870  opls_224B     58    ILE     CA    302       0.14     12.011
+   871   opls_140     58    ILE     HA    302       0.06      1.008
+   872   opls_137     58    ILE     CB    303      -0.06     12.011
+   873   opls_140     58    ILE     HB    303       0.06      1.008
+   874   opls_136     58    ILE    CG1    304      -0.12     12.011
+   875   opls_140     58    ILE   HG11    304       0.06      1.008
+   876   opls_140     58    ILE   HG12    304       0.06      1.008
+   877   opls_135     58    ILE    CG2    305      -0.18     12.011
+   878   opls_140     58    ILE   HG21    305       0.06      1.008
+   879   opls_140     58    ILE   HG22    305       0.06      1.008
+   880   opls_140     58    ILE   HG23    305       0.06      1.008
+   881   opls_135     58    ILE     CD    306      -0.18     12.011
+   882   opls_140     58    ILE    HD1    306       0.06      1.008
+   883   opls_140     58    ILE    HD2    306       0.06      1.008
+   884   opls_140     58    ILE    HD3    306       0.06      1.008
+   885   opls_235     58    ILE      C    307        0.5     12.011
+   886   opls_236     58    ILE      O    307       -0.5    15.9994   ; qtot 3
+; residue  59 ASN rtp ASN  q  0.0
+   887   opls_238     59    ASN      N    308       -0.5    14.0067
+   888   opls_241     59    ASN      H    308        0.3      1.008
+   889  opls_224B     59    ASN     CA    309       0.14     12.011
+   890   opls_140     59    ASN     HA    309       0.06      1.008
+   891   opls_136     59    ASN     CB    310      -0.12     12.011
+   892   opls_140     59    ASN    HB1    310       0.06      1.008
+   893   opls_140     59    ASN    HB2    310       0.06      1.008
+   894   opls_235     59    ASN     CG    311        0.5     12.011
+   895   opls_236     59    ASN    OD1    311       -0.5    15.9994
+   896   opls_237     59    ASN    ND2    312      -0.76    14.0067
+   897   opls_240     59    ASN   HD21    312       0.38      1.008
+   898   opls_240     59    ASN   HD22    312       0.38      1.008
+   899   opls_235     59    ASN      C    313        0.5     12.011
+   900   opls_236     59    ASN      O    313       -0.5    15.9994   ; qtot 3
+; residue  60 SER rtp SER  q  0.0
+   901   opls_238     60    SER      N    314       -0.5    14.0067
+   902   opls_241     60    SER      H    314        0.3      1.008
+   903  opls_224B     60    SER     CA    314       0.14     12.011
+   904   opls_140     60    SER     HA    314       0.06      1.008
+   905   opls_157     60    SER     CB    315      0.145     12.011
+   906   opls_140     60    SER    HB1    315       0.06      1.008
+   907   opls_140     60    SER    HB2    315       0.06      1.008
+   908   opls_154     60    SER     OG    316     -0.683    15.9994
+   909   opls_155     60    SER     HG    316      0.418      1.008
+   910   opls_235     60    SER      C    317        0.5     12.011
+   911   opls_236     60    SER      O    317       -0.5    15.9994   ; qtot 3
+; residue  61 ARG rtp ARG  q +1.0
+   912   opls_238     61    ARG      N    318       -0.5    14.0067
+   913   opls_241     61    ARG      H    318        0.3      1.008
+   914  opls_224B     61    ARG     CA    318       0.14     12.011
+   915   opls_140     61    ARG     HA    318       0.06      1.008
+   916   opls_136     61    ARG     CB    319      -0.12     12.011
+   917   opls_140     61    ARG    HB1    319       0.06      1.008
+   918   opls_140     61    ARG    HB2    319       0.06      1.008
+   919   opls_308     61    ARG     CG    320      -0.05     12.011
+   920   opls_140     61    ARG    HG1    320       0.06      1.008
+   921   opls_140     61    ARG    HG2    320       0.06      1.008
+   922   opls_307     61    ARG     CD    321       0.19     12.011
+   923   opls_140     61    ARG    HD1    321       0.06      1.008
+   924   opls_140     61    ARG    HD2    321       0.06      1.008
+   925   opls_303     61    ARG     NE    322       -0.7    14.0067
+   926   opls_304     61    ARG     HE    322       0.44      1.008
+   927   opls_302     61    ARG     CZ    322       0.64     12.011
+   928   opls_300     61    ARG    NH1    323       -0.8    14.0067
+   929   opls_301     61    ARG   HH11    323       0.46      1.008
+   930   opls_301     61    ARG   HH12    323       0.46      1.008
+   931   opls_300     61    ARG    NH2    324       -0.8    14.0067
+   932   opls_301     61    ARG   HH21    324       0.46      1.008
+   933   opls_301     61    ARG   HH22    324       0.46      1.008
+   934   opls_235     61    ARG      C    325        0.5     12.011
+   935   opls_236     61    ARG      O    325       -0.5    15.9994   ; qtot 4
+; residue  62 TRP rtp TRP  q  0.0
+   936   opls_238     62    TRP      N    326       -0.5    14.0067
+   937   opls_241     62    TRP      H    326        0.3      1.008
+   938  opls_224B     62    TRP     CA    326       0.14     12.011
+   939   opls_140     62    TRP     HA    326       0.06      1.008
+   940   opls_136     62    TRP     CB    327      -0.12     12.011
+   941   opls_140     62    TRP    HB1    327       0.06      1.008
+   942   opls_140     62    TRP    HB2    327       0.06      1.008
+   943   opls_500     62    TRP     CG    328      0.075     12.011
+   944   opls_514     62    TRP    CD1    329     -0.115     12.011
+   945   opls_146     62    TRP    HD1    329      0.115      1.008
+   946   opls_501     62    TRP    CD2    330     -0.055     12.011
+   947   opls_503     62    TRP    NE1    331      -0.57    14.0067
+   948   opls_504     62    TRP    HE1    331       0.42      1.008
+   949   opls_502     62    TRP    CE2    331       0.13     12.011
+   950   opls_145     62    TRP    CE3    332     -0.115     12.011
+   951   opls_146     62    TRP    HE3    332      0.115      1.008
+   952   opls_145     62    TRP    CZ2    333     -0.115     12.011
+   953   opls_146     62    TRP    HZ2    333      0.115      1.008
+   954   opls_145     62    TRP    CZ3    334     -0.115     12.011
+   955   opls_146     62    TRP    HZ3    334      0.115      1.008
+   956   opls_145     62    TRP    CH2    335     -0.115     12.011
+   957   opls_146     62    TRP    HH2    335      0.115      1.008
+   958   opls_235     62    TRP      C    336        0.5     12.011
+   959   opls_236     62    TRP      O    336       -0.5    15.9994   ; qtot 4
+; residue  63 TRP rtp TRP  q  0.0
+   960   opls_238     63    TRP      N    337       -0.5    14.0067
+   961   opls_241     63    TRP      H    337        0.3      1.008
+   962  opls_224B     63    TRP     CA    337       0.14     12.011
+   963   opls_140     63    TRP     HA    337       0.06      1.008
+   964   opls_136     63    TRP     CB    338      -0.12     12.011
+   965   opls_140     63    TRP    HB1    338       0.06      1.008
+   966   opls_140     63    TRP    HB2    338       0.06      1.008
+   967   opls_500     63    TRP     CG    339      0.075     12.011
+   968   opls_514     63    TRP    CD1    340     -0.115     12.011
+   969   opls_146     63    TRP    HD1    340      0.115      1.008
+   970   opls_501     63    TRP    CD2    341     -0.055     12.011
+   971   opls_503     63    TRP    NE1    342      -0.57    14.0067
+   972   opls_504     63    TRP    HE1    342       0.42      1.008
+   973   opls_502     63    TRP    CE2    342       0.13     12.011
+   974   opls_145     63    TRP    CE3    343     -0.115     12.011
+   975   opls_146     63    TRP    HE3    343      0.115      1.008
+   976   opls_145     63    TRP    CZ2    344     -0.115     12.011
+   977   opls_146     63    TRP    HZ2    344      0.115      1.008
+   978   opls_145     63    TRP    CZ3    345     -0.115     12.011
+   979   opls_146     63    TRP    HZ3    345      0.115      1.008
+   980   opls_145     63    TRP    CH2    346     -0.115     12.011
+   981   opls_146     63    TRP    HH2    346      0.115      1.008
+   982   opls_235     63    TRP      C    347        0.5     12.011
+   983   opls_236     63    TRP      O    347       -0.5    15.9994   ; qtot 4
+; residue  64 CYS rtp CYS2 q  0.0
+   984   opls_238     64    CYS      N    348       -0.5    14.0067
+   985   opls_241     64    CYS      H    348        0.3      1.008
+   986  opls_224B     64    CYS     CA    348       0.14     12.011
+   987   opls_140     64    CYS     HA    348       0.06      1.008
+   988   opls_214     64    CYS     CB    349     0.0975     12.011
+   989   opls_140     64    CYS    HB1    349       0.06      1.008
+   990   opls_140     64    CYS    HB2    349       0.06      1.008
+   991   opls_203     64    CYS     SG    349    -0.2175      32.06
+   992   opls_235     64    CYS      C    350        0.5     12.011
+   993   opls_236     64    CYS      O    350       -0.5    15.9994   ; qtot 4
+; residue  65 ASN rtp ASN  q  0.0
+   994   opls_238     65    ASN      N    351       -0.5    14.0067
+   995   opls_241     65    ASN      H    351        0.3      1.008
+   996  opls_224B     65    ASN     CA    352       0.14     12.011
+   997   opls_140     65    ASN     HA    352       0.06      1.008
+   998   opls_136     65    ASN     CB    353      -0.12     12.011
+   999   opls_140     65    ASN    HB1    353       0.06      1.008
+  1000   opls_140     65    ASN    HB2    353       0.06      1.008
+  1001   opls_235     65    ASN     CG    354        0.5     12.011
+  1002   opls_236     65    ASN    OD1    354       -0.5    15.9994
+  1003   opls_237     65    ASN    ND2    355      -0.76    14.0067
+  1004   opls_240     65    ASN   HD21    355       0.38      1.008
+  1005   opls_240     65    ASN   HD22    355       0.38      1.008
+  1006   opls_235     65    ASN      C    356        0.5     12.011
+  1007   opls_236     65    ASN      O    356       -0.5    15.9994   ; qtot 4
+; residue  66 ASP rtp ASP  q -1.0
+  1008   opls_238     66    ASP      N    357       -0.5    14.0067
+  1009   opls_241     66    ASP      H    357        0.3      1.008
+  1010  opls_224B     66    ASP     CA    357       0.14     12.011
+  1011   opls_140     66    ASP     HA    357       0.06      1.008
+  1012   opls_274     66    ASP     CB    358      -0.22     12.011
+  1013   opls_140     66    ASP    HB1    358       0.06      1.008
+  1014   opls_140     66    ASP    HB2    358       0.06      1.008
+  1015   opls_271     66    ASP     CG    359        0.7     12.011
+  1016   opls_272     66    ASP    OD1    359       -0.8    15.9994
+  1017   opls_272     66    ASP    OD2    359       -0.8    15.9994
+  1018   opls_235     66    ASP      C    360        0.5     12.011
+  1019   opls_236     66    ASP      O    360       -0.5    15.9994   ; qtot 3
+; residue  67 GLY rtp GLY  q  0.0
+  1020   opls_238     67    GLY      N    361       -0.5    14.0067
+  1021   opls_241     67    GLY      H    361        0.3      1.008
+  1022  opls_223B     67    GLY     CA    361       0.08     12.011
+  1023   opls_140     67    GLY    HA1    361       0.06      1.008
+  1024   opls_140     67    GLY    HA2    361       0.06      1.008
+  1025   opls_235     67    GLY      C    362        0.5     12.011
+  1026   opls_236     67    GLY      O    362       -0.5    15.9994   ; qtot 3
+; residue  68 ARG rtp ARG  q +1.0
+  1027   opls_238     68    ARG      N    363       -0.5    14.0067
+  1028   opls_241     68    ARG      H    363        0.3      1.008
+  1029  opls_224B     68    ARG     CA    363       0.14     12.011
+  1030   opls_140     68    ARG     HA    363       0.06      1.008
+  1031   opls_136     68    ARG     CB    364      -0.12     12.011
+  1032   opls_140     68    ARG    HB1    364       0.06      1.008
+  1033   opls_140     68    ARG    HB2    364       0.06      1.008
+  1034   opls_308     68    ARG     CG    365      -0.05     12.011
+  1035   opls_140     68    ARG    HG1    365       0.06      1.008
+  1036   opls_140     68    ARG    HG2    365       0.06      1.008
+  1037   opls_307     68    ARG     CD    366       0.19     12.011
+  1038   opls_140     68    ARG    HD1    366       0.06      1.008
+  1039   opls_140     68    ARG    HD2    366       0.06      1.008
+  1040   opls_303     68    ARG     NE    367       -0.7    14.0067
+  1041   opls_304     68    ARG     HE    367       0.44      1.008
+  1042   opls_302     68    ARG     CZ    367       0.64     12.011
+  1043   opls_300     68    ARG    NH1    368       -0.8    14.0067
+  1044   opls_301     68    ARG   HH11    368       0.46      1.008
+  1045   opls_301     68    ARG   HH12    368       0.46      1.008
+  1046   opls_300     68    ARG    NH2    369       -0.8    14.0067
+  1047   opls_301     68    ARG   HH21    369       0.46      1.008
+  1048   opls_301     68    ARG   HH22    369       0.46      1.008
+  1049   opls_235     68    ARG      C    370        0.5     12.011
+  1050   opls_236     68    ARG      O    370       -0.5    15.9994   ; qtot 4
+; residue  69 THR rtp THR  q  0.0
+  1051   opls_238     69    THR      N    371       -0.5    14.0067
+  1052   opls_241     69    THR      H    371        0.3      1.008
+  1053  opls_224B     69    THR     CA    371       0.14     12.011
+  1054   opls_140     69    THR     HA    371       0.06      1.008
+  1055   opls_158     69    THR     CB    372      0.205     12.011
+  1056   opls_140     69    THR     HB    372       0.06      1.008
+  1057   opls_154     69    THR    OG1    372     -0.683    15.9994
+  1058   opls_155     69    THR    HG1    372      0.418      1.008
+  1059   opls_135     69    THR    CG2    373      -0.18     12.011
+  1060   opls_140     69    THR   HG21    373       0.06      1.008
+  1061   opls_140     69    THR   HG22    373       0.06      1.008
+  1062   opls_140     69    THR   HG23    373       0.06      1.008
+  1063   opls_235     69    THR      C    374        0.5     12.011
+  1064   opls_236     69    THR      O    374       -0.5    15.9994   ; qtot 4
+; residue  70 PRO rtp PRO  q  0.0
+  1065   opls_239     70    PRO      N    375      -0.14    14.0067
+  1066   opls_246     70    PRO     CA    375       0.01     12.011
+  1067   opls_140     70    PRO     HA    375       0.06      1.008
+  1068   opls_136     70    PRO     CB    376      -0.12     12.011
+  1069   opls_140     70    PRO    HB1    376       0.06      1.008
+  1070   opls_140     70    PRO    HB2    376       0.06      1.008
+  1071   opls_136     70    PRO     CG    377      -0.12     12.011
+  1072   opls_140     70    PRO    HG1    377       0.06      1.008
+  1073   opls_140     70    PRO    HG2    377       0.06      1.008
+  1074   opls_245     70    PRO     CD    378      -0.05     12.011
+  1075   opls_140     70    PRO    HD1    378       0.06      1.008
+  1076   opls_140     70    PRO    HD2    378       0.06      1.008
+  1077   opls_235     70    PRO      C    379        0.5     12.011
+  1078   opls_236     70    PRO      O    379       -0.5    15.9994   ; qtot 4
+; residue  71 GLY rtp GLY  q  0.0
+  1079   opls_238     71    GLY      N    380       -0.5    14.0067
+  1080   opls_241     71    GLY      H    380        0.3      1.008
+  1081  opls_223B     71    GLY     CA    380       0.08     12.011
+  1082   opls_140     71    GLY    HA1    380       0.06      1.008
+  1083   opls_140     71    GLY    HA2    380       0.06      1.008
+  1084   opls_235     71    GLY      C    381        0.5     12.011
+  1085   opls_236     71    GLY      O    381       -0.5    15.9994   ; qtot 4
+; residue  72 SER rtp SER  q  0.0
+  1086   opls_238     72    SER      N    382       -0.5    14.0067
+  1087   opls_241     72    SER      H    382        0.3      1.008
+  1088  opls_224B     72    SER     CA    382       0.14     12.011
+  1089   opls_140     72    SER     HA    382       0.06      1.008
+  1090   opls_157     72    SER     CB    383      0.145     12.011
+  1091   opls_140     72    SER    HB1    383       0.06      1.008
+  1092   opls_140     72    SER    HB2    383       0.06      1.008
+  1093   opls_154     72    SER     OG    384     -0.683    15.9994
+  1094   opls_155     72    SER     HG    384      0.418      1.008
+  1095   opls_235     72    SER      C    385        0.5     12.011
+  1096   opls_236     72    SER      O    385       -0.5    15.9994   ; qtot 4
+; residue  73 ARG rtp ARG  q +1.0
+  1097   opls_238     73    ARG      N    386       -0.5    14.0067
+  1098   opls_241     73    ARG      H    386        0.3      1.008
+  1099  opls_224B     73    ARG     CA    386       0.14     12.011
+  1100   opls_140     73    ARG     HA    386       0.06      1.008
+  1101   opls_136     73    ARG     CB    387      -0.12     12.011
+  1102   opls_140     73    ARG    HB1    387       0.06      1.008
+  1103   opls_140     73    ARG    HB2    387       0.06      1.008
+  1104   opls_308     73    ARG     CG    388      -0.05     12.011
+  1105   opls_140     73    ARG    HG1    388       0.06      1.008
+  1106   opls_140     73    ARG    HG2    388       0.06      1.008
+  1107   opls_307     73    ARG     CD    389       0.19     12.011
+  1108   opls_140     73    ARG    HD1    389       0.06      1.008
+  1109   opls_140     73    ARG    HD2    389       0.06      1.008
+  1110   opls_303     73    ARG     NE    390       -0.7    14.0067
+  1111   opls_304     73    ARG     HE    390       0.44      1.008
+  1112   opls_302     73    ARG     CZ    390       0.64     12.011
+  1113   opls_300     73    ARG    NH1    391       -0.8    14.0067
+  1114   opls_301     73    ARG   HH11    391       0.46      1.008
+  1115   opls_301     73    ARG   HH12    391       0.46      1.008
+  1116   opls_300     73    ARG    NH2    392       -0.8    14.0067
+  1117   opls_301     73    ARG   HH21    392       0.46      1.008
+  1118   opls_301     73    ARG   HH22    392       0.46      1.008
+  1119   opls_235     73    ARG      C    393        0.5     12.011
+  1120   opls_236     73    ARG      O    393       -0.5    15.9994   ; qtot 5
+; residue  74 ASN rtp ASN  q  0.0
+  1121   opls_238     74    ASN      N    394       -0.5    14.0067
+  1122   opls_241     74    ASN      H    394        0.3      1.008
+  1123  opls_224B     74    ASN     CA    395       0.14     12.011
+  1124   opls_140     74    ASN     HA    395       0.06      1.008
+  1125   opls_136     74    ASN     CB    396      -0.12     12.011
+  1126   opls_140     74    ASN    HB1    396       0.06      1.008
+  1127   opls_140     74    ASN    HB2    396       0.06      1.008
+  1128   opls_235     74    ASN     CG    397        0.5     12.011
+  1129   opls_236     74    ASN    OD1    397       -0.5    15.9994
+  1130   opls_237     74    ASN    ND2    398      -0.76    14.0067
+  1131   opls_240     74    ASN   HD21    398       0.38      1.008
+  1132   opls_240     74    ASN   HD22    398       0.38      1.008
+  1133   opls_235     74    ASN      C    399        0.5     12.011
+  1134   opls_236     74    ASN      O    399       -0.5    15.9994   ; qtot 5
+; residue  75 LEU rtp LEU  q  0.0
+  1135   opls_238     75    LEU      N    400       -0.5    14.0067
+  1136   opls_241     75    LEU      H    400        0.3      1.008
+  1137  opls_224B     75    LEU     CA    400       0.14     12.011
+  1138   opls_140     75    LEU     HA    400       0.06      1.008
+  1139   opls_136     75    LEU     CB    401      -0.12     12.011
+  1140   opls_140     75    LEU    HB1    401       0.06      1.008
+  1141   opls_140     75    LEU    HB2    401       0.06      1.008
+  1142   opls_137     75    LEU     CG    402      -0.06     12.011
+  1143   opls_140     75    LEU     HG    402       0.06      1.008
+  1144   opls_135     75    LEU    CD1    403      -0.18     12.011
+  1145   opls_140     75    LEU   HD11    403       0.06      1.008
+  1146   opls_140     75    LEU   HD12    403       0.06      1.008
+  1147   opls_140     75    LEU   HD13    403       0.06      1.008
+  1148   opls_135     75    LEU    CD2    404      -0.18     12.011
+  1149   opls_140     75    LEU   HD21    404       0.06      1.008
+  1150   opls_140     75    LEU   HD22    404       0.06      1.008
+  1151   opls_140     75    LEU   HD23    404       0.06      1.008
+  1152   opls_235     75    LEU      C    405        0.5     12.011
+  1153   opls_236     75    LEU      O    405       -0.5    15.9994   ; qtot 5
+; residue  76 CYS rtp CYS2 q  0.0
+  1154   opls_238     76    CYS      N    406       -0.5    14.0067
+  1155   opls_241     76    CYS      H    406        0.3      1.008
+  1156  opls_224B     76    CYS     CA    406       0.14     12.011
+  1157   opls_140     76    CYS     HA    406       0.06      1.008
+  1158   opls_214     76    CYS     CB    407     0.0975     12.011
+  1159   opls_140     76    CYS    HB1    407       0.06      1.008
+  1160   opls_140     76    CYS    HB2    407       0.06      1.008
+  1161   opls_203     76    CYS     SG    407    -0.2175      32.06
+  1162   opls_235     76    CYS      C    408        0.5     12.011
+  1163   opls_236     76    CYS      O    408       -0.5    15.9994   ; qtot 5
+; residue  77 ASN rtp ASN  q  0.0
+  1164   opls_238     77    ASN      N    409       -0.5    14.0067
+  1165   opls_241     77    ASN      H    409        0.3      1.008
+  1166  opls_224B     77    ASN     CA    410       0.14     12.011
+  1167   opls_140     77    ASN     HA    410       0.06      1.008
+  1168   opls_136     77    ASN     CB    411      -0.12     12.011
+  1169   opls_140     77    ASN    HB1    411       0.06      1.008
+  1170   opls_140     77    ASN    HB2    411       0.06      1.008
+  1171   opls_235     77    ASN     CG    412        0.5     12.011
+  1172   opls_236     77    ASN    OD1    412       -0.5    15.9994
+  1173   opls_237     77    ASN    ND2    413      -0.76    14.0067
+  1174   opls_240     77    ASN   HD21    413       0.38      1.008
+  1175   opls_240     77    ASN   HD22    413       0.38      1.008
+  1176   opls_235     77    ASN      C    414        0.5     12.011
+  1177   opls_236     77    ASN      O    414       -0.5    15.9994   ; qtot 5
+; residue  78 ILE rtp ILE  q  0.0
+  1178   opls_238     78    ILE      N    415       -0.5    14.0067
+  1179   opls_241     78    ILE      H    415        0.3      1.008
+  1180  opls_224B     78    ILE     CA    415       0.14     12.011
+  1181   opls_140     78    ILE     HA    415       0.06      1.008
+  1182   opls_137     78    ILE     CB    416      -0.06     12.011
+  1183   opls_140     78    ILE     HB    416       0.06      1.008
+  1184   opls_136     78    ILE    CG1    417      -0.12     12.011
+  1185   opls_140     78    ILE   HG11    417       0.06      1.008
+  1186   opls_140     78    ILE   HG12    417       0.06      1.008
+  1187   opls_135     78    ILE    CG2    418      -0.18     12.011
+  1188   opls_140     78    ILE   HG21    418       0.06      1.008
+  1189   opls_140     78    ILE   HG22    418       0.06      1.008
+  1190   opls_140     78    ILE   HG23    418       0.06      1.008
+  1191   opls_135     78    ILE     CD    419      -0.18     12.011
+  1192   opls_140     78    ILE    HD1    419       0.06      1.008
+  1193   opls_140     78    ILE    HD2    419       0.06      1.008
+  1194   opls_140     78    ILE    HD3    419       0.06      1.008
+  1195   opls_235     78    ILE      C    420        0.5     12.011
+  1196   opls_236     78    ILE      O    420       -0.5    15.9994   ; qtot 5
+; residue  79 PRO rtp PRO  q  0.0
+  1197   opls_239     79    PRO      N    421      -0.14    14.0067
+  1198   opls_246     79    PRO     CA    421       0.01     12.011
+  1199   opls_140     79    PRO     HA    421       0.06      1.008
+  1200   opls_136     79    PRO     CB    422      -0.12     12.011
+  1201   opls_140     79    PRO    HB1    422       0.06      1.008
+  1202   opls_140     79    PRO    HB2    422       0.06      1.008
+  1203   opls_136     79    PRO     CG    423      -0.12     12.011
+  1204   opls_140     79    PRO    HG1    423       0.06      1.008
+  1205   opls_140     79    PRO    HG2    423       0.06      1.008
+  1206   opls_245     79    PRO     CD    424      -0.05     12.011
+  1207   opls_140     79    PRO    HD1    424       0.06      1.008
+  1208   opls_140     79    PRO    HD2    424       0.06      1.008
+  1209   opls_235     79    PRO      C    425        0.5     12.011
+  1210   opls_236     79    PRO      O    425       -0.5    15.9994   ; qtot 5
+; residue  80 CYS rtp CYS2 q  0.0
+  1211   opls_238     80    CYS      N    426       -0.5    14.0067
+  1212   opls_241     80    CYS      H    426        0.3      1.008
+  1213  opls_224B     80    CYS     CA    426       0.14     12.011
+  1214   opls_140     80    CYS     HA    426       0.06      1.008
+  1215   opls_214     80    CYS     CB    427     0.0975     12.011
+  1216   opls_140     80    CYS    HB1    427       0.06      1.008
+  1217   opls_140     80    CYS    HB2    427       0.06      1.008
+  1218   opls_203     80    CYS     SG    427    -0.2175      32.06
+  1219   opls_235     80    CYS      C    428        0.5     12.011
+  1220   opls_236     80    CYS      O    428       -0.5    15.9994   ; qtot 5
+; residue  81 SER rtp SER  q  0.0
+  1221   opls_238     81    SER      N    429       -0.5    14.0067
+  1222   opls_241     81    SER      H    429        0.3      1.008
+  1223  opls_224B     81    SER     CA    429       0.14     12.011
+  1224   opls_140     81    SER     HA    429       0.06      1.008
+  1225   opls_157     81    SER     CB    430      0.145     12.011
+  1226   opls_140     81    SER    HB1    430       0.06      1.008
+  1227   opls_140     81    SER    HB2    430       0.06      1.008
+  1228   opls_154     81    SER     OG    431     -0.683    15.9994
+  1229   opls_155     81    SER     HG    431      0.418      1.008
+  1230   opls_235     81    SER      C    432        0.5     12.011
+  1231   opls_236     81    SER      O    432       -0.5    15.9994   ; qtot 5
+; residue  82 ALA rtp ALA  q  0.0
+  1232   opls_238     82    ALA      N    433       -0.5    14.0067
+  1233   opls_241     82    ALA      H    433        0.3      1.008
+  1234  opls_224B     82    ALA     CA    433       0.14     12.011
+  1235   opls_140     82    ALA     HA    433       0.06      1.008
+  1236   opls_135     82    ALA     CB    434      -0.18     12.011
+  1237   opls_140     82    ALA    HB1    434       0.06      1.008
+  1238   opls_140     82    ALA    HB2    434       0.06      1.008
+  1239   opls_140     82    ALA    HB3    434       0.06      1.008
+  1240   opls_235     82    ALA      C    435        0.5     12.011
+  1241   opls_236     82    ALA      O    435       -0.5    15.9994   ; qtot 5
+; residue  83 LEU rtp LEU  q  0.0
+  1242   opls_238     83    LEU      N    436       -0.5    14.0067
+  1243   opls_241     83    LEU      H    436        0.3      1.008
+  1244  opls_224B     83    LEU     CA    436       0.14     12.011
+  1245   opls_140     83    LEU     HA    436       0.06      1.008
+  1246   opls_136     83    LEU     CB    437      -0.12     12.011
+  1247   opls_140     83    LEU    HB1    437       0.06      1.008
+  1248   opls_140     83    LEU    HB2    437       0.06      1.008
+  1249   opls_137     83    LEU     CG    438      -0.06     12.011
+  1250   opls_140     83    LEU     HG    438       0.06      1.008
+  1251   opls_135     83    LEU    CD1    439      -0.18     12.011
+  1252   opls_140     83    LEU   HD11    439       0.06      1.008
+  1253   opls_140     83    LEU   HD12    439       0.06      1.008
+  1254   opls_140     83    LEU   HD13    439       0.06      1.008
+  1255   opls_135     83    LEU    CD2    440      -0.18     12.011
+  1256   opls_140     83    LEU   HD21    440       0.06      1.008
+  1257   opls_140     83    LEU   HD22    440       0.06      1.008
+  1258   opls_140     83    LEU   HD23    440       0.06      1.008
+  1259   opls_235     83    LEU      C    441        0.5     12.011
+  1260   opls_236     83    LEU      O    441       -0.5    15.9994   ; qtot 5
+; residue  84 LEU rtp LEU  q  0.0
+  1261   opls_238     84    LEU      N    442       -0.5    14.0067
+  1262   opls_241     84    LEU      H    442        0.3      1.008
+  1263  opls_224B     84    LEU     CA    442       0.14     12.011
+  1264   opls_140     84    LEU     HA    442       0.06      1.008
+  1265   opls_136     84    LEU     CB    443      -0.12     12.011
+  1266   opls_140     84    LEU    HB1    443       0.06      1.008
+  1267   opls_140     84    LEU    HB2    443       0.06      1.008
+  1268   opls_137     84    LEU     CG    444      -0.06     12.011
+  1269   opls_140     84    LEU     HG    444       0.06      1.008
+  1270   opls_135     84    LEU    CD1    445      -0.18     12.011
+  1271   opls_140     84    LEU   HD11    445       0.06      1.008
+  1272   opls_140     84    LEU   HD12    445       0.06      1.008
+  1273   opls_140     84    LEU   HD13    445       0.06      1.008
+  1274   opls_135     84    LEU    CD2    446      -0.18     12.011
+  1275   opls_140     84    LEU   HD21    446       0.06      1.008
+  1276   opls_140     84    LEU   HD22    446       0.06      1.008
+  1277   opls_140     84    LEU   HD23    446       0.06      1.008
+  1278   opls_235     84    LEU      C    447        0.5     12.011
+  1279   opls_236     84    LEU      O    447       -0.5    15.9994   ; qtot 5
+; residue  85 SER rtp SER  q  0.0
+  1280   opls_238     85    SER      N    448       -0.5    14.0067
+  1281   opls_241     85    SER      H    448        0.3      1.008
+  1282  opls_224B     85    SER     CA    448       0.14     12.011
+  1283   opls_140     85    SER     HA    448       0.06      1.008
+  1284   opls_157     85    SER     CB    449      0.145     12.011
+  1285   opls_140     85    SER    HB1    449       0.06      1.008
+  1286   opls_140     85    SER    HB2    449       0.06      1.008
+  1287   opls_154     85    SER     OG    450     -0.683    15.9994
+  1288   opls_155     85    SER     HG    450      0.418      1.008
+  1289   opls_235     85    SER      C    451        0.5     12.011
+  1290   opls_236     85    SER      O    451       -0.5    15.9994   ; qtot 5
+; residue  86 SER rtp SER  q  0.0
+  1291   opls_238     86    SER      N    452       -0.5    14.0067
+  1292   opls_241     86    SER      H    452        0.3      1.008
+  1293  opls_224B     86    SER     CA    452       0.14     12.011
+  1294   opls_140     86    SER     HA    452       0.06      1.008
+  1295   opls_157     86    SER     CB    453      0.145     12.011
+  1296   opls_140     86    SER    HB1    453       0.06      1.008
+  1297   opls_140     86    SER    HB2    453       0.06      1.008
+  1298   opls_154     86    SER     OG    454     -0.683    15.9994
+  1299   opls_155     86    SER     HG    454      0.418      1.008
+  1300   opls_235     86    SER      C    455        0.5     12.011
+  1301   opls_236     86    SER      O    455       -0.5    15.9994   ; qtot 5
+; residue  87 ASP rtp ASP  q -1.0
+  1302   opls_238     87    ASP      N    456       -0.5    14.0067
+  1303   opls_241     87    ASP      H    456        0.3      1.008
+  1304  opls_224B     87    ASP     CA    456       0.14     12.011
+  1305   opls_140     87    ASP     HA    456       0.06      1.008
+  1306   opls_274     87    ASP     CB    457      -0.22     12.011
+  1307   opls_140     87    ASP    HB1    457       0.06      1.008
+  1308   opls_140     87    ASP    HB2    457       0.06      1.008
+  1309   opls_271     87    ASP     CG    458        0.7     12.011
+  1310   opls_272     87    ASP    OD1    458       -0.8    15.9994
+  1311   opls_272     87    ASP    OD2    458       -0.8    15.9994
+  1312   opls_235     87    ASP      C    459        0.5     12.011
+  1313   opls_236     87    ASP      O    459       -0.5    15.9994   ; qtot 4
+; residue  88 ILE rtp ILE  q  0.0
+  1314   opls_238     88    ILE      N    460       -0.5    14.0067
+  1315   opls_241     88    ILE      H    460        0.3      1.008
+  1316  opls_224B     88    ILE     CA    460       0.14     12.011
+  1317   opls_140     88    ILE     HA    460       0.06      1.008
+  1318   opls_137     88    ILE     CB    461      -0.06     12.011
+  1319   opls_140     88    ILE     HB    461       0.06      1.008
+  1320   opls_136     88    ILE    CG1    462      -0.12     12.011
+  1321   opls_140     88    ILE   HG11    462       0.06      1.008
+  1322   opls_140     88    ILE   HG12    462       0.06      1.008
+  1323   opls_135     88    ILE    CG2    463      -0.18     12.011
+  1324   opls_140     88    ILE   HG21    463       0.06      1.008
+  1325   opls_140     88    ILE   HG22    463       0.06      1.008
+  1326   opls_140     88    ILE   HG23    463       0.06      1.008
+  1327   opls_135     88    ILE     CD    464      -0.18     12.011
+  1328   opls_140     88    ILE    HD1    464       0.06      1.008
+  1329   opls_140     88    ILE    HD2    464       0.06      1.008
+  1330   opls_140     88    ILE    HD3    464       0.06      1.008
+  1331   opls_235     88    ILE      C    465        0.5     12.011
+  1332   opls_236     88    ILE      O    465       -0.5    15.9994   ; qtot 4
+; residue  89 THR rtp THR  q  0.0
+  1333   opls_238     89    THR      N    466       -0.5    14.0067
+  1334   opls_241     89    THR      H    466        0.3      1.008
+  1335  opls_224B     89    THR     CA    466       0.14     12.011
+  1336   opls_140     89    THR     HA    466       0.06      1.008
+  1337   opls_158     89    THR     CB    467      0.205     12.011
+  1338   opls_140     89    THR     HB    467       0.06      1.008
+  1339   opls_154     89    THR    OG1    467     -0.683    15.9994
+  1340   opls_155     89    THR    HG1    467      0.418      1.008
+  1341   opls_135     89    THR    CG2    468      -0.18     12.011
+  1342   opls_140     89    THR   HG21    468       0.06      1.008
+  1343   opls_140     89    THR   HG22    468       0.06      1.008
+  1344   opls_140     89    THR   HG23    468       0.06      1.008
+  1345   opls_235     89    THR      C    469        0.5     12.011
+  1346   opls_236     89    THR      O    469       -0.5    15.9994   ; qtot 4
+; residue  90 ALA rtp ALA  q  0.0
+  1347   opls_238     90    ALA      N    470       -0.5    14.0067
+  1348   opls_241     90    ALA      H    470        0.3      1.008
+  1349  opls_224B     90    ALA     CA    470       0.14     12.011
+  1350   opls_140     90    ALA     HA    470       0.06      1.008
+  1351   opls_135     90    ALA     CB    471      -0.18     12.011
+  1352   opls_140     90    ALA    HB1    471       0.06      1.008
+  1353   opls_140     90    ALA    HB2    471       0.06      1.008
+  1354   opls_140     90    ALA    HB3    471       0.06      1.008
+  1355   opls_235     90    ALA      C    472        0.5     12.011
+  1356   opls_236     90    ALA      O    472       -0.5    15.9994   ; qtot 4
+; residue  91 SER rtp SER  q  0.0
+  1357   opls_238     91    SER      N    473       -0.5    14.0067
+  1358   opls_241     91    SER      H    473        0.3      1.008
+  1359  opls_224B     91    SER     CA    473       0.14     12.011
+  1360   opls_140     91    SER     HA    473       0.06      1.008
+  1361   opls_157     91    SER     CB    474      0.145     12.011
+  1362   opls_140     91    SER    HB1    474       0.06      1.008
+  1363   opls_140     91    SER    HB2    474       0.06      1.008
+  1364   opls_154     91    SER     OG    475     -0.683    15.9994
+  1365   opls_155     91    SER     HG    475      0.418      1.008
+  1366   opls_235     91    SER      C    476        0.5     12.011
+  1367   opls_236     91    SER      O    476       -0.5    15.9994   ; qtot 4
+; residue  92 VAL rtp VAL  q  0.0
+  1368   opls_238     92    VAL      N    477       -0.5    14.0067
+  1369   opls_241     92    VAL      H    477        0.3      1.008
+  1370  opls_224B     92    VAL     CA    477       0.14     12.011
+  1371   opls_140     92    VAL     HA    477       0.06      1.008
+  1372   opls_137     92    VAL     CB    478      -0.06     12.011
+  1373   opls_140     92    VAL     HB    478       0.06      1.008
+  1374   opls_135     92    VAL    CG1    479      -0.18     12.011
+  1375   opls_140     92    VAL   HG11    479       0.06      1.008
+  1376   opls_140     92    VAL   HG12    479       0.06      1.008
+  1377   opls_140     92    VAL   HG13    479       0.06      1.008
+  1378   opls_135     92    VAL    CG2    480      -0.18     12.011
+  1379   opls_140     92    VAL   HG21    480       0.06      1.008
+  1380   opls_140     92    VAL   HG22    480       0.06      1.008
+  1381   opls_140     92    VAL   HG23    480       0.06      1.008
+  1382   opls_235     92    VAL      C    481        0.5     12.011
+  1383   opls_236     92    VAL      O    481       -0.5    15.9994   ; qtot 4
+; residue  93 ASN rtp ASN  q  0.0
+  1384   opls_238     93    ASN      N    482       -0.5    14.0067
+  1385   opls_241     93    ASN      H    482        0.3      1.008
+  1386  opls_224B     93    ASN     CA    483       0.14     12.011
+  1387   opls_140     93    ASN     HA    483       0.06      1.008
+  1388   opls_136     93    ASN     CB    484      -0.12     12.011
+  1389   opls_140     93    ASN    HB1    484       0.06      1.008
+  1390   opls_140     93    ASN    HB2    484       0.06      1.008
+  1391   opls_235     93    ASN     CG    485        0.5     12.011
+  1392   opls_236     93    ASN    OD1    485       -0.5    15.9994
+  1393   opls_237     93    ASN    ND2    486      -0.76    14.0067
+  1394   opls_240     93    ASN   HD21    486       0.38      1.008
+  1395   opls_240     93    ASN   HD22    486       0.38      1.008
+  1396   opls_235     93    ASN      C    487        0.5     12.011
+  1397   opls_236     93    ASN      O    487       -0.5    15.9994   ; qtot 4
+; residue  94 CYS rtp CYS2 q  0.0
+  1398   opls_238     94    CYS      N    488       -0.5    14.0067
+  1399   opls_241     94    CYS      H    488        0.3      1.008
+  1400  opls_224B     94    CYS     CA    488       0.14     12.011
+  1401   opls_140     94    CYS     HA    488       0.06      1.008
+  1402   opls_214     94    CYS     CB    489     0.0975     12.011
+  1403   opls_140     94    CYS    HB1    489       0.06      1.008
+  1404   opls_140     94    CYS    HB2    489       0.06      1.008
+  1405   opls_203     94    CYS     SG    489    -0.2175      32.06
+  1406   opls_235     94    CYS      C    490        0.5     12.011
+  1407   opls_236     94    CYS      O    490       -0.5    15.9994   ; qtot 4
+; residue  95 ALA rtp ALA  q  0.0
+  1408   opls_238     95    ALA      N    491       -0.5    14.0067
+  1409   opls_241     95    ALA      H    491        0.3      1.008
+  1410  opls_224B     95    ALA     CA    491       0.14     12.011
+  1411   opls_140     95    ALA     HA    491       0.06      1.008
+  1412   opls_135     95    ALA     CB    492      -0.18     12.011
+  1413   opls_140     95    ALA    HB1    492       0.06      1.008
+  1414   opls_140     95    ALA    HB2    492       0.06      1.008
+  1415   opls_140     95    ALA    HB3    492       0.06      1.008
+  1416   opls_235     95    ALA      C    493        0.5     12.011
+  1417   opls_236     95    ALA      O    493       -0.5    15.9994   ; qtot 4
+; residue  96 LYS rtp LYSH q +1.0
+  1418   opls_238     96    LYS      N    494       -0.5    14.0067
+  1419   opls_241     96    LYS      H    494        0.3      1.008
+  1420  opls_224B     96    LYS     CA    494       0.14     12.011
+  1421   opls_140     96    LYS     HA    494       0.06      1.008
+  1422   opls_136     96    LYS     CB    495      -0.12     12.011
+  1423   opls_140     96    LYS    HB1    495       0.06      1.008
+  1424   opls_140     96    LYS    HB2    495       0.06      1.008
+  1425   opls_136     96    LYS     CG    496      -0.12     12.011
+  1426   opls_140     96    LYS    HG1    496       0.06      1.008
+  1427   opls_140     96    LYS    HG2    496       0.06      1.008
+  1428   opls_136     96    LYS     CD    497      -0.12     12.011
+  1429   opls_140     96    LYS    HD1    497       0.06      1.008
+  1430   opls_140     96    LYS    HD2    497       0.06      1.008
+  1431   opls_292     96    LYS     CE    498       0.19     12.011
+  1432   opls_140     96    LYS    HE1    498       0.06      1.008
+  1433   opls_140     96    LYS    HE2    498       0.06      1.008
+  1434   opls_287     96    LYS     NZ    499       -0.3    14.0067
+  1435   opls_290     96    LYS    HZ1    499       0.33      1.008
+  1436   opls_290     96    LYS    HZ2    499       0.33      1.008
+  1437   opls_290     96    LYS    HZ3    499       0.33      1.008
+  1438   opls_235     96    LYS      C    500        0.5     12.011
+  1439   opls_236     96    LYS      O    500       -0.5    15.9994   ; qtot 5
+; residue  97 LYS rtp LYSH q +1.0
+  1440   opls_238     97    LYS      N    501       -0.5    14.0067
+  1441   opls_241     97    LYS      H    501        0.3      1.008
+  1442  opls_224B     97    LYS     CA    501       0.14     12.011
+  1443   opls_140     97    LYS     HA    501       0.06      1.008
+  1444   opls_136     97    LYS     CB    502      -0.12     12.011
+  1445   opls_140     97    LYS    HB1    502       0.06      1.008
+  1446   opls_140     97    LYS    HB2    502       0.06      1.008
+  1447   opls_136     97    LYS     CG    503      -0.12     12.011
+  1448   opls_140     97    LYS    HG1    503       0.06      1.008
+  1449   opls_140     97    LYS    HG2    503       0.06      1.008
+  1450   opls_136     97    LYS     CD    504      -0.12     12.011
+  1451   opls_140     97    LYS    HD1    504       0.06      1.008
+  1452   opls_140     97    LYS    HD2    504       0.06      1.008
+  1453   opls_292     97    LYS     CE    505       0.19     12.011
+  1454   opls_140     97    LYS    HE1    505       0.06      1.008
+  1455   opls_140     97    LYS    HE2    505       0.06      1.008
+  1456   opls_287     97    LYS     NZ    506       -0.3    14.0067
+  1457   opls_290     97    LYS    HZ1    506       0.33      1.008
+  1458   opls_290     97    LYS    HZ2    506       0.33      1.008
+  1459   opls_290     97    LYS    HZ3    506       0.33      1.008
+  1460   opls_235     97    LYS      C    507        0.5     12.011
+  1461   opls_236     97    LYS      O    507       -0.5    15.9994   ; qtot 6
+; residue  98 ILE rtp ILE  q  0.0
+  1462   opls_238     98    ILE      N    508       -0.5    14.0067
+  1463   opls_241     98    ILE      H    508        0.3      1.008
+  1464  opls_224B     98    ILE     CA    508       0.14     12.011
+  1465   opls_140     98    ILE     HA    508       0.06      1.008
+  1466   opls_137     98    ILE     CB    509      -0.06     12.011
+  1467   opls_140     98    ILE     HB    509       0.06      1.008
+  1468   opls_136     98    ILE    CG1    510      -0.12     12.011
+  1469   opls_140     98    ILE   HG11    510       0.06      1.008
+  1470   opls_140     98    ILE   HG12    510       0.06      1.008
+  1471   opls_135     98    ILE    CG2    511      -0.18     12.011
+  1472   opls_140     98    ILE   HG21    511       0.06      1.008
+  1473   opls_140     98    ILE   HG22    511       0.06      1.008
+  1474   opls_140     98    ILE   HG23    511       0.06      1.008
+  1475   opls_135     98    ILE     CD    512      -0.18     12.011
+  1476   opls_140     98    ILE    HD1    512       0.06      1.008
+  1477   opls_140     98    ILE    HD2    512       0.06      1.008
+  1478   opls_140     98    ILE    HD3    512       0.06      1.008
+  1479   opls_235     98    ILE      C    513        0.5     12.011
+  1480   opls_236     98    ILE      O    513       -0.5    15.9994   ; qtot 6
+; residue  99 VAL rtp VAL  q  0.0
+  1481   opls_238     99    VAL      N    514       -0.5    14.0067
+  1482   opls_241     99    VAL      H    514        0.3      1.008
+  1483  opls_224B     99    VAL     CA    514       0.14     12.011
+  1484   opls_140     99    VAL     HA    514       0.06      1.008
+  1485   opls_137     99    VAL     CB    515      -0.06     12.011
+  1486   opls_140     99    VAL     HB    515       0.06      1.008
+  1487   opls_135     99    VAL    CG1    516      -0.18     12.011
+  1488   opls_140     99    VAL   HG11    516       0.06      1.008
+  1489   opls_140     99    VAL   HG12    516       0.06      1.008
+  1490   opls_140     99    VAL   HG13    516       0.06      1.008
+  1491   opls_135     99    VAL    CG2    517      -0.18     12.011
+  1492   opls_140     99    VAL   HG21    517       0.06      1.008
+  1493   opls_140     99    VAL   HG22    517       0.06      1.008
+  1494   opls_140     99    VAL   HG23    517       0.06      1.008
+  1495   opls_235     99    VAL      C    518        0.5     12.011
+  1496   opls_236     99    VAL      O    518       -0.5    15.9994   ; qtot 6
+; residue 100 SER rtp SER  q  0.0
+  1497   opls_238    100    SER      N    519       -0.5    14.0067
+  1498   opls_241    100    SER      H    519        0.3      1.008
+  1499  opls_224B    100    SER     CA    519       0.14     12.011
+  1500   opls_140    100    SER     HA    519       0.06      1.008
+  1501   opls_157    100    SER     CB    520      0.145     12.011
+  1502   opls_140    100    SER    HB1    520       0.06      1.008
+  1503   opls_140    100    SER    HB2    520       0.06      1.008
+  1504   opls_154    100    SER     OG    521     -0.683    15.9994
+  1505   opls_155    100    SER     HG    521      0.418      1.008
+  1506   opls_235    100    SER      C    522        0.5     12.011
+  1507   opls_236    100    SER      O    522       -0.5    15.9994   ; qtot 6
+; residue 101 ASP rtp ASP  q -1.0
+  1508   opls_238    101    ASP      N    523       -0.5    14.0067
+  1509   opls_241    101    ASP      H    523        0.3      1.008
+  1510  opls_224B    101    ASP     CA    523       0.14     12.011
+  1511   opls_140    101    ASP     HA    523       0.06      1.008
+  1512   opls_274    101    ASP     CB    524      -0.22     12.011
+  1513   opls_140    101    ASP    HB1    524       0.06      1.008
+  1514   opls_140    101    ASP    HB2    524       0.06      1.008
+  1515   opls_271    101    ASP     CG    525        0.7     12.011
+  1516   opls_272    101    ASP    OD1    525       -0.8    15.9994
+  1517   opls_272    101    ASP    OD2    525       -0.8    15.9994
+  1518   opls_235    101    ASP      C    526        0.5     12.011
+  1519   opls_236    101    ASP      O    526       -0.5    15.9994   ; qtot 5
+; residue 102 GLY rtp GLY  q  0.0
+  1520   opls_238    102    GLY      N    527       -0.5    14.0067
+  1521   opls_241    102    GLY      H    527        0.3      1.008
+  1522  opls_223B    102    GLY     CA    527       0.08     12.011
+  1523   opls_140    102    GLY    HA1    527       0.06      1.008
+  1524   opls_140    102    GLY    HA2    527       0.06      1.008
+  1525   opls_235    102    GLY      C    528        0.5     12.011
+  1526   opls_236    102    GLY      O    528       -0.5    15.9994   ; qtot 5
+; residue 103 ASN rtp ASN  q  0.0
+  1527   opls_238    103    ASN      N    529       -0.5    14.0067
+  1528   opls_241    103    ASN      H    529        0.3      1.008
+  1529  opls_224B    103    ASN     CA    530       0.14     12.011
+  1530   opls_140    103    ASN     HA    530       0.06      1.008
+  1531   opls_136    103    ASN     CB    531      -0.12     12.011
+  1532   opls_140    103    ASN    HB1    531       0.06      1.008
+  1533   opls_140    103    ASN    HB2    531       0.06      1.008
+  1534   opls_235    103    ASN     CG    532        0.5     12.011
+  1535   opls_236    103    ASN    OD1    532       -0.5    15.9994
+  1536   opls_237    103    ASN    ND2    533      -0.76    14.0067
+  1537   opls_240    103    ASN   HD21    533       0.38      1.008
+  1538   opls_240    103    ASN   HD22    533       0.38      1.008
+  1539   opls_235    103    ASN      C    534        0.5     12.011
+  1540   opls_236    103    ASN      O    534       -0.5    15.9994   ; qtot 5
+; residue 104 GLY rtp GLY  q  0.0
+  1541   opls_238    104    GLY      N    535       -0.5    14.0067
+  1542   opls_241    104    GLY      H    535        0.3      1.008
+  1543  opls_223B    104    GLY     CA    535       0.08     12.011
+  1544   opls_140    104    GLY    HA1    535       0.06      1.008
+  1545   opls_140    104    GLY    HA2    535       0.06      1.008
+  1546   opls_235    104    GLY      C    536        0.5     12.011
+  1547   opls_236    104    GLY      O    536       -0.5    15.9994   ; qtot 5
+; residue 105 MET rtp MET  q  0.0
+  1548   opls_238    105    MET      N    537       -0.5    14.0067
+  1549   opls_241    105    MET      H    537        0.3      1.008
+  1550  opls_224B    105    MET     CA    537       0.14     12.011
+  1551   opls_140    105    MET     HA    537       0.06      1.008
+  1552   opls_136    105    MET     CB    538      -0.12     12.011
+  1553   opls_140    105    MET    HB1    538       0.06      1.008
+  1554   opls_140    105    MET    HB2    538       0.06      1.008
+  1555   opls_210    105    MET     CG    539      0.048     12.011
+  1556   opls_140    105    MET    HG1    539       0.06      1.008
+  1557   opls_140    105    MET    HG2    539       0.06      1.008
+  1558   opls_202    105    MET     SD    540     -0.335      32.06
+  1559   opls_209    105    MET     CE    541     -0.013     12.011
+  1560   opls_140    105    MET    HE1    541       0.06      1.008
+  1561   opls_140    105    MET    HE2    541       0.06      1.008
+  1562   opls_140    105    MET    HE3    541       0.06      1.008
+  1563   opls_235    105    MET      C    542        0.5     12.011
+  1564   opls_236    105    MET      O    542       -0.5    15.9994   ; qtot 5
+; residue 106 ASN rtp ASN  q  0.0
+  1565   opls_238    106    ASN      N    543       -0.5    14.0067
+  1566   opls_241    106    ASN      H    543        0.3      1.008
+  1567  opls_224B    106    ASN     CA    544       0.14     12.011
+  1568   opls_140    106    ASN     HA    544       0.06      1.008
+  1569   opls_136    106    ASN     CB    545      -0.12     12.011
+  1570   opls_140    106    ASN    HB1    545       0.06      1.008
+  1571   opls_140    106    ASN    HB2    545       0.06      1.008
+  1572   opls_235    106    ASN     CG    546        0.5     12.011
+  1573   opls_236    106    ASN    OD1    546       -0.5    15.9994
+  1574   opls_237    106    ASN    ND2    547      -0.76    14.0067
+  1575   opls_240    106    ASN   HD21    547       0.38      1.008
+  1576   opls_240    106    ASN   HD22    547       0.38      1.008
+  1577   opls_235    106    ASN      C    548        0.5     12.011
+  1578   opls_236    106    ASN      O    548       -0.5    15.9994   ; qtot 5
+; residue 107 ALA rtp ALA  q  0.0
+  1579   opls_238    107    ALA      N    549       -0.5    14.0067
+  1580   opls_241    107    ALA      H    549        0.3      1.008
+  1581  opls_224B    107    ALA     CA    549       0.14     12.011
+  1582   opls_140    107    ALA     HA    549       0.06      1.008
+  1583   opls_135    107    ALA     CB    550      -0.18     12.011
+  1584   opls_140    107    ALA    HB1    550       0.06      1.008
+  1585   opls_140    107    ALA    HB2    550       0.06      1.008
+  1586   opls_140    107    ALA    HB3    550       0.06      1.008
+  1587   opls_235    107    ALA      C    551        0.5     12.011
+  1588   opls_236    107    ALA      O    551       -0.5    15.9994   ; qtot 5
+; residue 108 TRP rtp TRP  q  0.0
+  1589   opls_238    108    TRP      N    552       -0.5    14.0067
+  1590   opls_241    108    TRP      H    552        0.3      1.008
+  1591  opls_224B    108    TRP     CA    552       0.14     12.011
+  1592   opls_140    108    TRP     HA    552       0.06      1.008
+  1593   opls_136    108    TRP     CB    553      -0.12     12.011
+  1594   opls_140    108    TRP    HB1    553       0.06      1.008
+  1595   opls_140    108    TRP    HB2    553       0.06      1.008
+  1596   opls_500    108    TRP     CG    554      0.075     12.011
+  1597   opls_514    108    TRP    CD1    555     -0.115     12.011
+  1598   opls_146    108    TRP    HD1    555      0.115      1.008
+  1599   opls_501    108    TRP    CD2    556     -0.055     12.011
+  1600   opls_503    108    TRP    NE1    557      -0.57    14.0067
+  1601   opls_504    108    TRP    HE1    557       0.42      1.008
+  1602   opls_502    108    TRP    CE2    557       0.13     12.011
+  1603   opls_145    108    TRP    CE3    558     -0.115     12.011
+  1604   opls_146    108    TRP    HE3    558      0.115      1.008
+  1605   opls_145    108    TRP    CZ2    559     -0.115     12.011
+  1606   opls_146    108    TRP    HZ2    559      0.115      1.008
+  1607   opls_145    108    TRP    CZ3    560     -0.115     12.011
+  1608   opls_146    108    TRP    HZ3    560      0.115      1.008
+  1609   opls_145    108    TRP    CH2    561     -0.115     12.011
+  1610   opls_146    108    TRP    HH2    561      0.115      1.008
+  1611   opls_235    108    TRP      C    562        0.5     12.011
+  1612   opls_236    108    TRP      O    562       -0.5    15.9994   ; qtot 5
+; residue 109 VAL rtp VAL  q  0.0
+  1613   opls_238    109    VAL      N    563       -0.5    14.0067
+  1614   opls_241    109    VAL      H    563        0.3      1.008
+  1615  opls_224B    109    VAL     CA    563       0.14     12.011
+  1616   opls_140    109    VAL     HA    563       0.06      1.008
+  1617   opls_137    109    VAL     CB    564      -0.06     12.011
+  1618   opls_140    109    VAL     HB    564       0.06      1.008
+  1619   opls_135    109    VAL    CG1    565      -0.18     12.011
+  1620   opls_140    109    VAL   HG11    565       0.06      1.008
+  1621   opls_140    109    VAL   HG12    565       0.06      1.008
+  1622   opls_140    109    VAL   HG13    565       0.06      1.008
+  1623   opls_135    109    VAL    CG2    566      -0.18     12.011
+  1624   opls_140    109    VAL   HG21    566       0.06      1.008
+  1625   opls_140    109    VAL   HG22    566       0.06      1.008
+  1626   opls_140    109    VAL   HG23    566       0.06      1.008
+  1627   opls_235    109    VAL      C    567        0.5     12.011
+  1628   opls_236    109    VAL      O    567       -0.5    15.9994   ; qtot 5
+; residue 110 ALA rtp ALA  q  0.0
+  1629   opls_238    110    ALA      N    568       -0.5    14.0067
+  1630   opls_241    110    ALA      H    568        0.3      1.008
+  1631  opls_224B    110    ALA     CA    568       0.14     12.011
+  1632   opls_140    110    ALA     HA    568       0.06      1.008
+  1633   opls_135    110    ALA     CB    569      -0.18     12.011
+  1634   opls_140    110    ALA    HB1    569       0.06      1.008
+  1635   opls_140    110    ALA    HB2    569       0.06      1.008
+  1636   opls_140    110    ALA    HB3    569       0.06      1.008
+  1637   opls_235    110    ALA      C    570        0.5     12.011
+  1638   opls_236    110    ALA      O    570       -0.5    15.9994   ; qtot 5
+; residue 111 TRP rtp TRP  q  0.0
+  1639   opls_238    111    TRP      N    571       -0.5    14.0067
+  1640   opls_241    111    TRP      H    571        0.3      1.008
+  1641  opls_224B    111    TRP     CA    571       0.14     12.011
+  1642   opls_140    111    TRP     HA    571       0.06      1.008
+  1643   opls_136    111    TRP     CB    572      -0.12     12.011
+  1644   opls_140    111    TRP    HB1    572       0.06      1.008
+  1645   opls_140    111    TRP    HB2    572       0.06      1.008
+  1646   opls_500    111    TRP     CG    573      0.075     12.011
+  1647   opls_514    111    TRP    CD1    574     -0.115     12.011
+  1648   opls_146    111    TRP    HD1    574      0.115      1.008
+  1649   opls_501    111    TRP    CD2    575     -0.055     12.011
+  1650   opls_503    111    TRP    NE1    576      -0.57    14.0067
+  1651   opls_504    111    TRP    HE1    576       0.42      1.008
+  1652   opls_502    111    TRP    CE2    576       0.13     12.011
+  1653   opls_145    111    TRP    CE3    577     -0.115     12.011
+  1654   opls_146    111    TRP    HE3    577      0.115      1.008
+  1655   opls_145    111    TRP    CZ2    578     -0.115     12.011
+  1656   opls_146    111    TRP    HZ2    578      0.115      1.008
+  1657   opls_145    111    TRP    CZ3    579     -0.115     12.011
+  1658   opls_146    111    TRP    HZ3    579      0.115      1.008
+  1659   opls_145    111    TRP    CH2    580     -0.115     12.011
+  1660   opls_146    111    TRP    HH2    580      0.115      1.008
+  1661   opls_235    111    TRP      C    581        0.5     12.011
+  1662   opls_236    111    TRP      O    581       -0.5    15.9994   ; qtot 5
+; residue 112 ARG rtp ARG  q +1.0
+  1663   opls_238    112    ARG      N    582       -0.5    14.0067
+  1664   opls_241    112    ARG      H    582        0.3      1.008
+  1665  opls_224B    112    ARG     CA    582       0.14     12.011
+  1666   opls_140    112    ARG     HA    582       0.06      1.008
+  1667   opls_136    112    ARG     CB    583      -0.12     12.011
+  1668   opls_140    112    ARG    HB1    583       0.06      1.008
+  1669   opls_140    112    ARG    HB2    583       0.06      1.008
+  1670   opls_308    112    ARG     CG    584      -0.05     12.011
+  1671   opls_140    112    ARG    HG1    584       0.06      1.008
+  1672   opls_140    112    ARG    HG2    584       0.06      1.008
+  1673   opls_307    112    ARG     CD    585       0.19     12.011
+  1674   opls_140    112    ARG    HD1    585       0.06      1.008
+  1675   opls_140    112    ARG    HD2    585       0.06      1.008
+  1676   opls_303    112    ARG     NE    586       -0.7    14.0067
+  1677   opls_304    112    ARG     HE    586       0.44      1.008
+  1678   opls_302    112    ARG     CZ    586       0.64     12.011
+  1679   opls_300    112    ARG    NH1    587       -0.8    14.0067
+  1680   opls_301    112    ARG   HH11    587       0.46      1.008
+  1681   opls_301    112    ARG   HH12    587       0.46      1.008
+  1682   opls_300    112    ARG    NH2    588       -0.8    14.0067
+  1683   opls_301    112    ARG   HH21    588       0.46      1.008
+  1684   opls_301    112    ARG   HH22    588       0.46      1.008
+  1685   opls_235    112    ARG      C    589        0.5     12.011
+  1686   opls_236    112    ARG      O    589       -0.5    15.9994   ; qtot 6
+; residue 113 ASN rtp ASN  q  0.0
+  1687   opls_238    113    ASN      N    590       -0.5    14.0067
+  1688   opls_241    113    ASN      H    590        0.3      1.008
+  1689  opls_224B    113    ASN     CA    591       0.14     12.011
+  1690   opls_140    113    ASN     HA    591       0.06      1.008
+  1691   opls_136    113    ASN     CB    592      -0.12     12.011
+  1692   opls_140    113    ASN    HB1    592       0.06      1.008
+  1693   opls_140    113    ASN    HB2    592       0.06      1.008
+  1694   opls_235    113    ASN     CG    593        0.5     12.011
+  1695   opls_236    113    ASN    OD1    593       -0.5    15.9994
+  1696   opls_237    113    ASN    ND2    594      -0.76    14.0067
+  1697   opls_240    113    ASN   HD21    594       0.38      1.008
+  1698   opls_240    113    ASN   HD22    594       0.38      1.008
+  1699   opls_235    113    ASN      C    595        0.5     12.011
+  1700   opls_236    113    ASN      O    595       -0.5    15.9994   ; qtot 6
+; residue 114 ARG rtp ARG  q +1.0
+  1701   opls_238    114    ARG      N    596       -0.5    14.0067
+  1702   opls_241    114    ARG      H    596        0.3      1.008
+  1703  opls_224B    114    ARG     CA    596       0.14     12.011
+  1704   opls_140    114    ARG     HA    596       0.06      1.008
+  1705   opls_136    114    ARG     CB    597      -0.12     12.011
+  1706   opls_140    114    ARG    HB1    597       0.06      1.008
+  1707   opls_140    114    ARG    HB2    597       0.06      1.008
+  1708   opls_308    114    ARG     CG    598      -0.05     12.011
+  1709   opls_140    114    ARG    HG1    598       0.06      1.008
+  1710   opls_140    114    ARG    HG2    598       0.06      1.008
+  1711   opls_307    114    ARG     CD    599       0.19     12.011
+  1712   opls_140    114    ARG    HD1    599       0.06      1.008
+  1713   opls_140    114    ARG    HD2    599       0.06      1.008
+  1714   opls_303    114    ARG     NE    600       -0.7    14.0067
+  1715   opls_304    114    ARG     HE    600       0.44      1.008
+  1716   opls_302    114    ARG     CZ    600       0.64     12.011
+  1717   opls_300    114    ARG    NH1    601       -0.8    14.0067
+  1718   opls_301    114    ARG   HH11    601       0.46      1.008
+  1719   opls_301    114    ARG   HH12    601       0.46      1.008
+  1720   opls_300    114    ARG    NH2    602       -0.8    14.0067
+  1721   opls_301    114    ARG   HH21    602       0.46      1.008
+  1722   opls_301    114    ARG   HH22    602       0.46      1.008
+  1723   opls_235    114    ARG      C    603        0.5     12.011
+  1724   opls_236    114    ARG      O    603       -0.5    15.9994   ; qtot 7
+; residue 115 CYS rtp CYS2 q  0.0
+  1725   opls_238    115    CYS      N    604       -0.5    14.0067
+  1726   opls_241    115    CYS      H    604        0.3      1.008
+  1727  opls_224B    115    CYS     CA    604       0.14     12.011
+  1728   opls_140    115    CYS     HA    604       0.06      1.008
+  1729   opls_214    115    CYS     CB    605     0.0975     12.011
+  1730   opls_140    115    CYS    HB1    605       0.06      1.008
+  1731   opls_140    115    CYS    HB2    605       0.06      1.008
+  1732   opls_203    115    CYS     SG    605    -0.2175      32.06
+  1733   opls_235    115    CYS      C    606        0.5     12.011
+  1734   opls_236    115    CYS      O    606       -0.5    15.9994   ; qtot 7
+; residue 116 LYS rtp LYSH q +1.0
+  1735   opls_238    116    LYS      N    607       -0.5    14.0067
+  1736   opls_241    116    LYS      H    607        0.3      1.008
+  1737  opls_224B    116    LYS     CA    607       0.14     12.011
+  1738   opls_140    116    LYS     HA    607       0.06      1.008
+  1739   opls_136    116    LYS     CB    608      -0.12     12.011
+  1740   opls_140    116    LYS    HB1    608       0.06      1.008
+  1741   opls_140    116    LYS    HB2    608       0.06      1.008
+  1742   opls_136    116    LYS     CG    609      -0.12     12.011
+  1743   opls_140    116    LYS    HG1    609       0.06      1.008
+  1744   opls_140    116    LYS    HG2    609       0.06      1.008
+  1745   opls_136    116    LYS     CD    610      -0.12     12.011
+  1746   opls_140    116    LYS    HD1    610       0.06      1.008
+  1747   opls_140    116    LYS    HD2    610       0.06      1.008
+  1748   opls_292    116    LYS     CE    611       0.19     12.011
+  1749   opls_140    116    LYS    HE1    611       0.06      1.008
+  1750   opls_140    116    LYS    HE2    611       0.06      1.008
+  1751   opls_287    116    LYS     NZ    612       -0.3    14.0067
+  1752   opls_290    116    LYS    HZ1    612       0.33      1.008
+  1753   opls_290    116    LYS    HZ2    612       0.33      1.008
+  1754   opls_290    116    LYS    HZ3    612       0.33      1.008
+  1755   opls_235    116    LYS      C    613        0.5     12.011
+  1756   opls_236    116    LYS      O    613       -0.5    15.9994   ; qtot 8
+; residue 117 GLY rtp GLY  q  0.0
+  1757   opls_238    117    GLY      N    614       -0.5    14.0067
+  1758   opls_241    117    GLY      H    614        0.3      1.008
+  1759  opls_223B    117    GLY     CA    614       0.08     12.011
+  1760   opls_140    117    GLY    HA1    614       0.06      1.008
+  1761   opls_140    117    GLY    HA2    614       0.06      1.008
+  1762   opls_235    117    GLY      C    615        0.5     12.011
+  1763   opls_236    117    GLY      O    615       -0.5    15.9994   ; qtot 8
+; residue 118 THR rtp THR  q  0.0
+  1764   opls_238    118    THR      N    616       -0.5    14.0067
+  1765   opls_241    118    THR      H    616        0.3      1.008
+  1766  opls_224B    118    THR     CA    616       0.14     12.011
+  1767   opls_140    118    THR     HA    616       0.06      1.008
+  1768   opls_158    118    THR     CB    617      0.205     12.011
+  1769   opls_140    118    THR     HB    617       0.06      1.008
+  1770   opls_154    118    THR    OG1    617     -0.683    15.9994
+  1771   opls_155    118    THR    HG1    617      0.418      1.008
+  1772   opls_135    118    THR    CG2    618      -0.18     12.011
+  1773   opls_140    118    THR   HG21    618       0.06      1.008
+  1774   opls_140    118    THR   HG22    618       0.06      1.008
+  1775   opls_140    118    THR   HG23    618       0.06      1.008
+  1776   opls_235    118    THR      C    619        0.5     12.011
+  1777   opls_236    118    THR      O    619       -0.5    15.9994   ; qtot 8
+; residue 119 ASP rtp ASP  q -1.0
+  1778   opls_238    119    ASP      N    620       -0.5    14.0067
+  1779   opls_241    119    ASP      H    620        0.3      1.008
+  1780  opls_224B    119    ASP     CA    620       0.14     12.011
+  1781   opls_140    119    ASP     HA    620       0.06      1.008
+  1782   opls_274    119    ASP     CB    621      -0.22     12.011
+  1783   opls_140    119    ASP    HB1    621       0.06      1.008
+  1784   opls_140    119    ASP    HB2    621       0.06      1.008
+  1785   opls_271    119    ASP     CG    622        0.7     12.011
+  1786   opls_272    119    ASP    OD1    622       -0.8    15.9994
+  1787   opls_272    119    ASP    OD2    622       -0.8    15.9994
+  1788   opls_235    119    ASP      C    623        0.5     12.011
+  1789   opls_236    119    ASP      O    623       -0.5    15.9994   ; qtot 7
+; residue 120 VAL rtp VAL  q  0.0
+  1790   opls_238    120    VAL      N    624       -0.5    14.0067
+  1791   opls_241    120    VAL      H    624        0.3      1.008
+  1792  opls_224B    120    VAL     CA    624       0.14     12.011
+  1793   opls_140    120    VAL     HA    624       0.06      1.008
+  1794   opls_137    120    VAL     CB    625      -0.06     12.011
+  1795   opls_140    120    VAL     HB    625       0.06      1.008
+  1796   opls_135    120    VAL    CG1    626      -0.18     12.011
+  1797   opls_140    120    VAL   HG11    626       0.06      1.008
+  1798   opls_140    120    VAL   HG12    626       0.06      1.008
+  1799   opls_140    120    VAL   HG13    626       0.06      1.008
+  1800   opls_135    120    VAL    CG2    627      -0.18     12.011
+  1801   opls_140    120    VAL   HG21    627       0.06      1.008
+  1802   opls_140    120    VAL   HG22    627       0.06      1.008
+  1803   opls_140    120    VAL   HG23    627       0.06      1.008
+  1804   opls_235    120    VAL      C    628        0.5     12.011
+  1805   opls_236    120    VAL      O    628       -0.5    15.9994   ; qtot 7
+; residue 121 GLN rtp GLN  q  0.0
+  1806   opls_238    121    GLN      N    629       -0.5    14.0067
+  1807   opls_241    121    GLN      H    629        0.3      1.008
+  1808  opls_224B    121    GLN     CA    630       0.14     12.011
+  1809   opls_140    121    GLN     HA    630       0.06      1.008
+  1810   opls_136    121    GLN     CB    631      -0.12     12.011
+  1811   opls_140    121    GLN    HB1    631       0.06      1.008
+  1812   opls_140    121    GLN    HB2    631       0.06      1.008
+  1813   opls_136    121    GLN     CG    632      -0.12     12.011
+  1814   opls_140    121    GLN    HG1    632       0.06      1.008
+  1815   opls_140    121    GLN    HG2    632       0.06      1.008
+  1816   opls_235    121    GLN     CD    633        0.5     12.011
+  1817   opls_236    121    GLN    OE1    633       -0.5    15.9994
+  1818   opls_237    121    GLN    NE2    634      -0.76    14.0067
+  1819   opls_240    121    GLN   HE21    634       0.38      1.008
+  1820   opls_240    121    GLN   HE22    634       0.38      1.008
+  1821   opls_235    121    GLN      C    635        0.5     12.011
+  1822   opls_236    121    GLN      O    635       -0.5    15.9994   ; qtot 7
+; residue 122 ALA rtp ALA  q  0.0
+  1823   opls_238    122    ALA      N    636       -0.5    14.0067
+  1824   opls_241    122    ALA      H    636        0.3      1.008
+  1825  opls_224B    122    ALA     CA    636       0.14     12.011
+  1826   opls_140    122    ALA     HA    636       0.06      1.008
+  1827   opls_135    122    ALA     CB    637      -0.18     12.011
+  1828   opls_140    122    ALA    HB1    637       0.06      1.008
+  1829   opls_140    122    ALA    HB2    637       0.06      1.008
+  1830   opls_140    122    ALA    HB3    637       0.06      1.008
+  1831   opls_235    122    ALA      C    638        0.5     12.011
+  1832   opls_236    122    ALA      O    638       -0.5    15.9994   ; qtot 7
+; residue 123 TRP rtp TRP  q  0.0
+  1833   opls_238    123    TRP      N    639       -0.5    14.0067
+  1834   opls_241    123    TRP      H    639        0.3      1.008
+  1835  opls_224B    123    TRP     CA    639       0.14     12.011
+  1836   opls_140    123    TRP     HA    639       0.06      1.008
+  1837   opls_136    123    TRP     CB    640      -0.12     12.011
+  1838   opls_140    123    TRP    HB1    640       0.06      1.008
+  1839   opls_140    123    TRP    HB2    640       0.06      1.008
+  1840   opls_500    123    TRP     CG    641      0.075     12.011
+  1841   opls_514    123    TRP    CD1    642     -0.115     12.011
+  1842   opls_146    123    TRP    HD1    642      0.115      1.008
+  1843   opls_501    123    TRP    CD2    643     -0.055     12.011
+  1844   opls_503    123    TRP    NE1    644      -0.57    14.0067
+  1845   opls_504    123    TRP    HE1    644       0.42      1.008
+  1846   opls_502    123    TRP    CE2    644       0.13     12.011
+  1847   opls_145    123    TRP    CE3    645     -0.115     12.011
+  1848   opls_146    123    TRP    HE3    645      0.115      1.008
+  1849   opls_145    123    TRP    CZ2    646     -0.115     12.011
+  1850   opls_146    123    TRP    HZ2    646      0.115      1.008
+  1851   opls_145    123    TRP    CZ3    647     -0.115     12.011
+  1852   opls_146    123    TRP    HZ3    647      0.115      1.008
+  1853   opls_145    123    TRP    CH2    648     -0.115     12.011
+  1854   opls_146    123    TRP    HH2    648      0.115      1.008
+  1855   opls_235    123    TRP      C    649        0.5     12.011
+  1856   opls_236    123    TRP      O    649       -0.5    15.9994   ; qtot 7
+; residue 124 ILE rtp ILE  q  0.0
+  1857   opls_238    124    ILE      N    650       -0.5    14.0067
+  1858   opls_241    124    ILE      H    650        0.3      1.008
+  1859  opls_224B    124    ILE     CA    650       0.14     12.011
+  1860   opls_140    124    ILE     HA    650       0.06      1.008
+  1861   opls_137    124    ILE     CB    651      -0.06     12.011
+  1862   opls_140    124    ILE     HB    651       0.06      1.008
+  1863   opls_136    124    ILE    CG1    652      -0.12     12.011
+  1864   opls_140    124    ILE   HG11    652       0.06      1.008
+  1865   opls_140    124    ILE   HG12    652       0.06      1.008
+  1866   opls_135    124    ILE    CG2    653      -0.18     12.011
+  1867   opls_140    124    ILE   HG21    653       0.06      1.008
+  1868   opls_140    124    ILE   HG22    653       0.06      1.008
+  1869   opls_140    124    ILE   HG23    653       0.06      1.008
+  1870   opls_135    124    ILE     CD    654      -0.18     12.011
+  1871   opls_140    124    ILE    HD1    654       0.06      1.008
+  1872   opls_140    124    ILE    HD2    654       0.06      1.008
+  1873   opls_140    124    ILE    HD3    654       0.06      1.008
+  1874   opls_235    124    ILE      C    655        0.5     12.011
+  1875   opls_236    124    ILE      O    655       -0.5    15.9994   ; qtot 7
+; residue 125 ARG rtp ARG  q +1.0
+  1876   opls_238    125    ARG      N    656       -0.5    14.0067
+  1877   opls_241    125    ARG      H    656        0.3      1.008
+  1878  opls_224B    125    ARG     CA    656       0.14     12.011
+  1879   opls_140    125    ARG     HA    656       0.06      1.008
+  1880   opls_136    125    ARG     CB    657      -0.12     12.011
+  1881   opls_140    125    ARG    HB1    657       0.06      1.008
+  1882   opls_140    125    ARG    HB2    657       0.06      1.008
+  1883   opls_308    125    ARG     CG    658      -0.05     12.011
+  1884   opls_140    125    ARG    HG1    658       0.06      1.008
+  1885   opls_140    125    ARG    HG2    658       0.06      1.008
+  1886   opls_307    125    ARG     CD    659       0.19     12.011
+  1887   opls_140    125    ARG    HD1    659       0.06      1.008
+  1888   opls_140    125    ARG    HD2    659       0.06      1.008
+  1889   opls_303    125    ARG     NE    660       -0.7    14.0067
+  1890   opls_304    125    ARG     HE    660       0.44      1.008
+  1891   opls_302    125    ARG     CZ    660       0.64     12.011
+  1892   opls_300    125    ARG    NH1    661       -0.8    14.0067
+  1893   opls_301    125    ARG   HH11    661       0.46      1.008
+  1894   opls_301    125    ARG   HH12    661       0.46      1.008
+  1895   opls_300    125    ARG    NH2    662       -0.8    14.0067
+  1896   opls_301    125    ARG   HH21    662       0.46      1.008
+  1897   opls_301    125    ARG   HH22    662       0.46      1.008
+  1898   opls_235    125    ARG      C    663        0.5     12.011
+  1899   opls_236    125    ARG      O    663       -0.5    15.9994   ; qtot 8
+; residue 126 GLY rtp GLY  q  0.0
+  1900   opls_238    126    GLY      N    664       -0.5    14.0067
+  1901   opls_241    126    GLY      H    664        0.3      1.008
+  1902  opls_223B    126    GLY     CA    664       0.08     12.011
+  1903   opls_140    126    GLY    HA1    664       0.06      1.008
+  1904   opls_140    126    GLY    HA2    664       0.06      1.008
+  1905   opls_235    126    GLY      C    665        0.5     12.011
+  1906   opls_236    126    GLY      O    665       -0.5    15.9994   ; qtot 8
+; residue 127 CYS rtp CYS2 q  0.0
+  1907   opls_238    127    CYS      N    666       -0.5    14.0067
+  1908   opls_241    127    CYS      H    666        0.3      1.008
+  1909  opls_224B    127    CYS     CA    666       0.14     12.011
+  1910   opls_140    127    CYS     HA    666       0.06      1.008
+  1911   opls_214    127    CYS     CB    667     0.0975     12.011
+  1912   opls_140    127    CYS    HB1    667       0.06      1.008
+  1913   opls_140    127    CYS    HB2    667       0.06      1.008
+  1914   opls_203    127    CYS     SG    667    -0.2175      32.06
+  1915   opls_235    127    CYS      C    668        0.5     12.011
+  1916   opls_236    127    CYS      O    668       -0.5    15.9994   ; qtot 8
+; residue 128 ARG rtp ARG  q +1.0
+  1917   opls_238    128    ARG      N    669       -0.5    14.0067
+  1918   opls_241    128    ARG      H    669        0.3      1.008
+  1919  opls_224B    128    ARG     CA    669       0.14     12.011
+  1920   opls_140    128    ARG     HA    669       0.06      1.008
+  1921   opls_136    128    ARG     CB    670      -0.12     12.011
+  1922   opls_140    128    ARG    HB1    670       0.06      1.008
+  1923   opls_140    128    ARG    HB2    670       0.06      1.008
+  1924   opls_308    128    ARG     CG    671      -0.05     12.011
+  1925   opls_140    128    ARG    HG1    671       0.06      1.008
+  1926   opls_140    128    ARG    HG2    671       0.06      1.008
+  1927   opls_307    128    ARG     CD    672       0.19     12.011
+  1928   opls_140    128    ARG    HD1    672       0.06      1.008
+  1929   opls_140    128    ARG    HD2    672       0.06      1.008
+  1930   opls_303    128    ARG     NE    673       -0.7    14.0067
+  1931   opls_304    128    ARG     HE    673       0.44      1.008
+  1932   opls_302    128    ARG     CZ    673       0.64     12.011
+  1933   opls_300    128    ARG    NH1    674       -0.8    14.0067
+  1934   opls_301    128    ARG   HH11    674       0.46      1.008
+  1935   opls_301    128    ARG   HH12    674       0.46      1.008
+  1936   opls_300    128    ARG    NH2    675       -0.8    14.0067
+  1937   opls_301    128    ARG   HH21    675       0.46      1.008
+  1938   opls_301    128    ARG   HH22    675       0.46      1.008
+  1939   opls_235    128    ARG      C    676        0.5     12.011
+  1940   opls_236    128    ARG      O    676       -0.5    15.9994   ; qtot 9
+; residue 129 LEU rtp LEU  q -1.0
+  1941   opls_238    129    LEU      N    677       -0.5    14.0067
+  1942   opls_241    129    LEU      H    677        0.3      1.008
+  1943   opls_283    129    LEU     CA    677       0.04     12.011
+  1944   opls_140    129    LEU     HA    677       0.06      1.008
+  1945   opls_136    129    LEU     CB    678      -0.12     12.011
+  1946   opls_140    129    LEU    HB1    678       0.06      1.008
+  1947   opls_140    129    LEU    HB2    678       0.06      1.008
+  1948   opls_137    129    LEU     CG    679      -0.06     12.011
+  1949   opls_140    129    LEU     HG    679       0.06      1.008
+  1950   opls_135    129    LEU    CD1    680      -0.18     12.011
+  1951   opls_140    129    LEU   HD11    680       0.06      1.008
+  1952   opls_140    129    LEU   HD12    680       0.06      1.008
+  1953   opls_140    129    LEU   HD13    680       0.06      1.008
+  1954   opls_135    129    LEU    CD2    681      -0.18     12.011
+  1955   opls_140    129    LEU   HD21    681       0.06      1.008
+  1956   opls_140    129    LEU   HD22    681       0.06      1.008
+  1957   opls_140    129    LEU   HD23    681       0.06      1.008
+  1958   opls_271    129    LEU      C    682        0.7     12.011
+  1959   opls_272    129    LEU     O1    682       -0.8    15.9994
+  1960   opls_272    129    LEU     O2    682       -0.8    15.9994   ; qtot 8
+
+[ bonds ]
+;  ai    aj funct            c0            c1            c2            c3
+    1     2     1 
+    1     3     1 
+    1     4     1 
+    1     5     1 
+    5     6     1 
+    5     7     1 
+    5    23     1 
+    7     8     1 
+    7     9     1 
+    7    10     1 
+   10    11     1 
+   10    12     1 
+   10    13     1 
+   13    14     1 
+   13    15     1 
+   13    16     1 
+   16    17     1 
+   16    18     1 
+   16    19     1 
+   19    20     1 
+   19    21     1 
+   19    22     1 
+   23    24     1 
+   23    25     1 
+   25    26     1 
+   25    27     1 
+   27    28     1 
+   27    29     1 
+   27    39     1 
+   29    30     1 
+   29    31     1 
+   29    35     1 
+   31    32     1 
+   31    33     1 
+   31    34     1 
+   35    36     1 
+   35    37     1 
+   35    38     1 
+   39    40     1 
+   39    41     1 
+   41    42     1 
+   41    43     1 
+   43    44     1 
+   43    45     1 
+   43    59     1 
+   45    46     1 
+   45    47     1 
+   45    48     1 
+   48    49     1 
+   48    51     1 
+   49    50     1 
+   49    53     1 
+   51    52     1 
+   51    55     1 
+   53    54     1 
+   53    57     1 
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