*HEADER     COMPLEX (TOXIN/PEPTIDE)                04-APR-01   1HAA
*TITLE     A BETA-HAIRPIN STRUCTURE IN A 13-MER PEPTIDE THAT BINDS
*TITLE    2 A-BUNGAROTOXIN WITH HIGH AFFINITY AND NEUTRALIZES ITS
*TITLE    3 TOXICITY
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: ALPHA-BUNGAROTOXIN;
*COMPND   3 CHAIN: A;
*COMPND   4 SYNONYM: LONG NEUROTOXIN 1, BGTX, ALPHA-BTX, A-BTX;
*COMPND   5 OTHER_DETAILS: ALPHA-NEUROTOXIN;
*COMPND   6 MOL_ID: 2;
*COMPND   7 MOLECULE: PEPTIDE;
*COMPND   8 CHAIN: B;
*COMPND   9 SYNONYM: HIGH AFFINITY PEPTIDE;
*COMPND  10 OTHER_DETAILS: A CHEMICALLY SYNTHESIZED PEPTIDE THAT
*COMPND  12 INHIBITS A-BTX BINDING TO ACHR WITH AN IC50 OF 2 NM
*SOURCE    MOL_ID: 1;
*SOURCE   2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS;
*SOURCE   3 ORGANISM_COMMON: MANY-BANDED KRAIT;
*SOURCE   4 SECRETION: VENOM;
*SOURCE   5 MOL_ID: 2;
*SOURCE   6 SYNTHETIC: MIMOTOPE OF THE NICOTINIC ACETYLCHOLINE
*SOURCE   7 RECEPTOR;
*KEYWDS    ACETYLCHOLINE RECEPTOR MIMITOPE, ALPHA-BUNGAROTOXIN,
*KEYWDS   2 PROTEIN-PEPTIDE COMPLEX, TOXIN, BETA-HAIRPIN
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE
*AUTHOR    T.SCHERF,R.KASHER,M.BALASS,M.FRIDKIN,S.FUCHS,
*AUTHOR   2 E.KATCHALSKI-KATZIR




  Entry H atom name         Submitted Coord H atom name
    1    H1   ILE   1           H1       ILE   1 -16.511   3.469  -0.622
    2    H2   ILE   1           H2       ILE   1 -17.728   3.662   0.569
    3    H3   ILE   1           H3       ILE   1 -17.315   4.976  -0.455
    4    HA   ILE   1           HA       ILE   1 -16.379   5.326   1.651
    5    HB   ILE   1           HB       ILE   1 -16.262   2.652   1.903
    6   1HG1  ILE   1          1HG1      ILE   1 -14.261   4.196   3.480
    7   2HG1  ILE   1          2HG1      ILE   1 -15.945   4.703   3.547
    8   1HG2  ILE   1          1HG2      ILE   1 -14.248   2.709   0.306
    9   2HG2  ILE   1          2HG2      ILE   1 -13.354   3.313   1.701
   10   3HG2  ILE   1          3HG2      ILE   1 -14.137   1.734   1.771
   11   1HD1  ILE   1          1HD1      ILE   1 -15.191   1.854   4.036
   12   2HD1  ILE   1          2HD1      ILE   1 -15.066   3.062   5.315
   13   3HD1  ILE   1          3HD1      ILE   1 -16.625   2.736   4.559
   14    H    VAL   2           H        VAL   2 -13.798   5.428   2.059
   15    HA   VAL   2           HA       VAL   2 -12.579   6.068  -0.540
   16    HB   VAL   2           HB       VAL   2 -12.263   7.665   2.010
   17   1HG1  VAL   2          1HG1      VAL   2 -10.464   7.438  -0.036
   18   2HG1  VAL   2          2HG1      VAL   2 -11.400   8.852  -0.518
   19   3HG1  VAL   2          3HG1      VAL   2 -10.600   8.819   1.053
   20   1HG2  VAL   2          1HG2      VAL   2 -14.447   7.723   0.475
   21   2HG2  VAL   2          2HG2      VAL   2 -13.802   9.156   1.275
   22   3HG2  VAL   2          3HG2      VAL   2 -13.440   8.858  -0.425
   23    H    CYS   3           H        CYS   3 -10.600   5.272  -0.870
   24    HA   CYS   3           HA       CYS   3  -9.118   4.214   1.450
   25   1HB   CYS   3          1HB       CYS   3  -9.361   2.940  -1.286
   26   2HB   CYS   3          2HB       CYS   3  -8.344   2.348   0.022
   27    H    HIS   4           H        HIS   4  -6.779   3.820   0.920
   28    HA   HIS   4           HA       HIS   4  -5.745   6.178  -0.455
   29   1HB   HIS   4          1HB       HIS   4  -4.277   4.183   1.275
   30   2HB   HIS   4          2HB       HIS   4  -3.663   5.733   0.713
   31    HD1  HIS   4           HD1      HIS   4  -5.503   7.782   1.512
   32    HD2  HIS   4           HD2      HIS   4  -5.068   4.377   3.850
   33    HE1  HIS   4           HE1      HIS   4  -6.338   8.418   3.792
   34    HE2  HIS   4           HE2      HIS   4  -5.855   6.409   5.232
   35    H    THR   5           H        THR   5  -4.493   6.098  -2.250
   36    HA   THR   5           HA       THR   5  -3.870   3.430  -3.322
   37    HB   THR   5           HB       THR   5  -5.685   5.097  -4.432
   38    HG1  THR   5           HG1      THR   5  -3.936   3.395  -5.866
   39   1HG2  THR   5          1HG2      THR   5  -3.120   5.654  -5.904
   40   2HG2  THR   5          2HG2      THR   5  -4.745   6.057  -6.465
   41   3HG2  THR   5          3HG2      THR   5  -4.093   6.833  -5.020
   42    H    THR   6           H        THR   6  -2.047   3.265  -4.667
   43    HA   THR   6           HA       THR   6  -0.079   5.439  -4.409
   44    HB   THR   6           HB       THR   6   1.605   3.449  -4.262
   45    HG1  THR   6           HG1      THR   6  -0.170   1.904  -4.505
   46   1HG2  THR   6          1HG2      THR   6   0.056   4.751  -2.135
   47   2HG2  THR   6          2HG2      THR   6   0.906   3.274  -1.680
   48   3HG2  THR   6          3HG2      THR   6   1.800   4.630  -2.366
   49    H    ALA   7           H        ALA   7  -1.893   4.247  -6.597
   50    HA   ALA   7           HA       ALA   7  -0.053   3.130  -8.509
   51   1HB   ALA   7          1HB       ALA   7  -2.461   2.504  -8.385
   52   2HB   ALA   7          2HB       ALA   7  -1.927   2.998  -9.991
   53   3HB   ALA   7          3HB       ALA   7  -2.860   4.111  -8.992
   54    H    THR   8           H        THR   8  -1.516   6.259  -7.901
   55    HA   THR   8           HA       THR   8  -0.701   7.478 -10.347
   56    HB   THR   8           HB       THR   8  -1.741   9.350  -9.564
   57    HG1  THR   8           HG1      THR   8  -0.862   8.923  -6.913
   58   1HG2  THR   8          1HG2      THR   8  -3.086   7.246  -8.669
   59   2HG2  THR   8          2HG2      THR   8  -2.693   7.991  -7.117
   60   3HG2  THR   8          3HG2      THR   8  -3.587   8.904  -8.335
   61    H    SER   9           H        SER   9   0.633   9.807  -9.641
   62    HA   SER   9           HA       SER   9   3.301   8.832  -9.338
   63   1HB   SER   9          1HB       SER   9   3.492  10.750 -10.550
   64   2HB   SER   9          2HB       SER   9   2.039  11.456  -9.848
   65    HG   SER   9           HG       SER   9   4.652  11.384  -8.755
   66    HA   PRO  10           HA       PRO  10   3.065  10.454  -4.912
   67   1HB   PRO  10          1HB       PRO  10   1.296  12.286  -4.129
   68   2HB   PRO  10          2HB       PRO  10   2.701  12.752  -5.089
   69   1HG   PRO  10          1HG       PRO  10  -0.142  12.441  -5.914
   70   2HG   PRO  10          2HG       PRO  10   1.073  13.594  -6.491
   71   1HD   PRO  10          1HD       PRO  10   0.305  11.203  -7.761
   72   2HD   PRO  10          2HD       PRO  10   1.718  12.198  -8.145
   73    H    ILE  11           H        ILE  11   1.708  10.054  -2.896
   74    HA   ILE  11           HA       ILE  11  -0.333   8.091  -3.551
   75    HB   ILE  11           HB       ILE  11  -0.268   7.491  -1.190
   76   1HG1  ILE  11          1HG1      ILE  11   1.854   9.625  -0.977
   77   2HG1  ILE  11          2HG1      ILE  11   0.253   9.678  -0.241
   78   1HG2  ILE  11          1HG2      ILE  11   1.379   6.663  -2.990
   79   2HG2  ILE  11          2HG2      ILE  11   2.568   7.617  -2.104
   80   3HG2  ILE  11          3HG2      ILE  11   1.714   6.304  -1.296
   81   1HD1  ILE  11          1HD1      ILE  11   1.600   7.261   0.485
   82   2HD1  ILE  11          2HD1      ILE  11   2.601   8.663   0.863
   83   3HD1  ILE  11          3HD1      ILE  11   0.966   8.547   1.515
   84    H    SER  12           H        SER  12  -2.441   8.348  -3.259
   85    HA   SER  12           HA       SER  12  -3.426  10.506  -1.552
   86   1HB   SER  12          1HB       SER  12  -5.132  10.825  -3.624
   87   2HB   SER  12          2HB       SER  12  -3.670  11.789  -3.421
   88    HG   SER  12           HG       SER  12  -4.232   9.762  -5.236
   89    H    ALA  13           H        ALA  13  -6.053  10.395  -1.912
   90    HA   ALA  13           HA       ALA  13  -6.844   7.574  -1.845
   91   1HB   ALA  13          1HB       ALA  13  -6.611   9.245   0.454
   92   2HB   ALA  13          2HB       ALA  13  -7.133   7.563   0.354
   93   3HB   ALA  13          3HB       ALA  13  -8.313   8.864   0.196
   94    H    VAL  14           H        VAL  14  -8.758   7.176  -2.783
   95    HA   VAL  14           HA       VAL  14 -10.479   9.479  -3.436
   96    HB   VAL  14           HB       VAL  14  -9.111   8.309  -5.349
   97   1HG1  VAL  14          1HG1      VAL  14 -10.260   6.069  -4.510
   98   2HG1  VAL  14          2HG1      VAL  14 -11.509   6.593  -5.640
   99   3HG1  VAL  14          3HG1      VAL  14  -9.857   6.337  -6.207
  100   1HG2  VAL  14          1HG2      VAL  14 -11.357   9.877  -5.261
  101   2HG2  VAL  14          2HG2      VAL  14 -10.442   9.469  -6.713
  102   3HG2  VAL  14          3HG2      VAL  14 -11.863   8.521  -6.268
  103    H    THR  15           H        THR  15 -12.623   8.332  -4.466
  104    HA   THR  15           HA       THR  15 -13.636   6.639  -2.303
  105    HB   THR  15           HB       THR  15 -14.918   8.655  -4.126
  106    HG1  THR  15           HG1      THR  15 -15.211   8.306  -1.337
  107   1HG2  THR  15          1HG2      THR  15 -16.291   6.474  -2.612
  108   2HG2  THR  15          2HG2      THR  15 -17.084   8.007  -2.983
  109   3HG2  THR  15          3HG2      THR  15 -16.512   6.970  -4.290
  110    H    CYS  16           H        CYS  16 -13.656   4.558  -2.848
  111    HA   CYS  16           HA       CYS  16 -13.427   3.523  -5.422
  112   1HB   CYS  16          1HB       CYS  16 -14.845   1.933  -3.321
  113   2HB   CYS  16          2HB       CYS  16 -13.649   1.418  -4.500
  114    HA   PRO  17           HA       PRO  17 -17.470   4.169  -7.128
  115   1HB   PRO  17          1HB       PRO  17 -17.332   2.269  -9.095
  116   2HB   PRO  17          2HB       PRO  17 -16.589   3.865  -9.218
  117   1HG   PRO  17          1HG       PRO  17 -15.347   1.243  -8.492
  118   2HG   PRO  17          2HG       PRO  17 -14.711   2.538  -9.524
  119   1HD   PRO  17          1HD       PRO  17 -13.885   2.202  -6.984
  120   2HD   PRO  17          2HD       PRO  17 -14.028   3.811  -7.719
  121    HA   PRO  18           HA       PRO  18 -20.292   1.127  -5.624
  122   1HB   PRO  18          1HB       PRO  18 -21.819   0.423  -7.808
  123   2HB   PRO  18          2HB       PRO  18 -22.057   1.891  -6.854
  124   1HG   PRO  18          1HG       PRO  18 -20.624   1.530  -9.453
  125   2HG   PRO  18          2HG       PRO  18 -21.698   2.844  -8.937
  126   1HD   PRO  18          1HD       PRO  18 -19.033   3.134  -8.950
  127   2HD   PRO  18          2HD       PRO  18 -20.039   3.879  -7.692
  128    H    GLY  19           H        GLY  19 -18.150  -0.185  -5.619
  129   1HA   GLY  19          1HA       GLY  19 -17.439  -2.122  -7.402
  130   2HA   GLY  19          2HA       GLY  19 -18.799  -2.827  -6.539
  131    H    GLU  20           H        GLU  20 -16.265  -0.677  -5.270
  132    HA   GLU  20           HA       GLU  20 -15.386  -2.907  -3.544
  133   1HB   GLU  20          1HB       GLU  20 -13.686  -0.508  -4.059
  134   2HB   GLU  20          2HB       GLU  20 -13.201  -2.135  -3.613
  135   1HG   GLU  20          1HG       GLU  20 -12.691  -2.465  -5.740
  136   2HG   GLU  20          2HG       GLU  20 -14.419  -2.437  -6.085
  137    H    ASN  21           H        ASN  21 -15.352  -2.645  -1.424
  138    HA   ASN  21           HA       ASN  21 -16.102  -0.024  -0.328
  139   1HB   ASN  21          1HB       ASN  21 -17.476  -2.505  -0.142
  140   2HB   ASN  21          2HB       ASN  21 -16.934  -2.035   1.458
  141   2HD2  ASN  21          2HD2      ASN  21 -19.444  -2.118   1.382
  142   1HD2  ASN  21          1HD2      ASN  21 -20.190  -0.580   1.173
  143    H    LEU  22           H        LEU  22 -13.970  -2.699  -0.237
  144    HA   LEU  22           HA       LEU  22 -12.859  -1.849   2.335
  145   1HB   LEU  22          1HB       LEU  22 -12.232  -4.336   0.761
  146   2HB   LEU  22          2HB       LEU  22 -11.793  -3.988   2.415
  147    HG   LEU  22           HG       LEU  22 -14.681  -4.107   1.670
  148   1HD1  LEU  22          1HD1      LEU  22 -13.361  -6.150   0.821
  149   2HD1  LEU  22          2HD1      LEU  22 -13.195  -6.559   2.529
  150   3HD1  LEU  22          3HD1      LEU  22 -14.799  -6.420   1.807
  151   1HD2  LEU  22          1HD2      LEU  22 -13.022  -4.225   4.115
  152   2HD2  LEU  22          2HD2      LEU  22 -14.609  -3.500   3.851
  153   3HD2  LEU  22          3HD2      LEU  22 -14.462  -5.243   4.081
  154    H    CYS  23           H        CYS  23 -10.503  -1.844   2.530
  155    HA   CYS  23           HA       CYS  23  -9.210  -0.895   0.057
  156   1HB   CYS  23          1HB       CYS  23  -8.266  -0.234   2.836
  157   2HB   CYS  23          2HB       CYS  23  -7.918   0.609   1.333
  158    H    TYR  24           H        TYR  24  -6.727  -1.208   0.153
  159    HA   TYR  24           HA       TYR  24  -5.971  -3.580   1.658
  160   1HB   TYR  24          1HB       TYR  24  -5.368  -4.930  -0.150
  161   2HB   TYR  24          2HB       TYR  24  -6.927  -4.267  -0.613
  162    HD1  TYR  24           HD1      TYR  24  -3.268  -3.471  -1.031
  163    HD2  TYR  24           HD2      TYR  24  -7.160  -3.488  -2.763
  164    HE1  TYR  24           HE1      TYR  24  -2.316  -2.719  -3.161
  165    HE2  TYR  24           HE2      TYR  24  -6.212  -2.727  -4.898
  166    HH   TYR  24           HH       TYR  24  -3.936  -2.855  -6.053
  167    H    ARG  25           H        ARG  25  -3.817  -3.866   1.988
  168    HA   ARG  25           HA       ARG  25  -1.968  -1.849   0.931
  169   1HB   ARG  25          1HB       ARG  25  -2.964  -1.683   3.480
  170   2HB   ARG  25          2HB       ARG  25  -1.502  -2.626   3.735
  171   1HG   ARG  25          1HG       ARG  25  -0.430  -0.726   2.256
  172   2HG   ARG  25          2HG       ARG  25  -1.819   0.188   2.849
  173   1HD   ARG  25          1HD       ARG  25   0.344  -1.144   4.463
  174   2HD   ARG  25          2HD       ARG  25  -0.024   0.577   4.360
  175    HE   ARG  25           HE       ARG  25  -2.235  -0.934   5.343
  176   1HH1  ARG  25          1HH1      ARG  25   0.810   0.498   6.267
  177   2HH1  ARG  25          2HH1      ARG  25   0.369   0.665   7.933
  178   1HH2  ARG  25          1HH2      ARG  25  -2.817  -0.715   7.533
  179   2HH2  ARG  25          2HH2      ARG  25  -1.691  -0.024   8.652
  180    H    LYS  26           H        LYS  26  -0.549  -3.048  -0.200
  181    HA   LYS  26           HA       LYS  26   0.074  -5.754   0.680
  182   1HB   LYS  26          1HB       LYS  26  -0.384  -5.204  -1.721
  183   2HB   LYS  26          2HB       LYS  26   1.121  -4.307  -1.746
  184   1HG   LYS  26          1HG       LYS  26   2.088  -6.592  -0.846
  185   2HG   LYS  26          2HG       LYS  26   0.658  -7.231  -1.659
  186   1HD   LYS  26          1HD       LYS  26   1.549  -5.596  -3.580
  187   2HD   LYS  26          2HD       LYS  26   3.083  -5.961  -2.788
  188   1HE   LYS  26          1HE       LYS  26   3.092  -7.763  -4.127
  189   2HE   LYS  26          2HE       LYS  26   1.969  -8.431  -2.943
  190   1HZ   LYS  26          1HZ       LYS  26   0.804  -6.805  -5.056
  191   2HZ   LYS  26          2HZ       LYS  26   1.433  -8.302  -5.530
  192   3HZ   LYS  26          3HZ       LYS  26   0.230  -8.228  -4.343
  193    H    MET  27           H        MET  27   2.112  -6.514   1.188
  194    HA   MET  27           HA       MET  27   4.299  -4.616   1.385
  195   1HB   MET  27          1HB       MET  27   3.076  -5.988   3.757
  196   2HB   MET  27          2HB       MET  27   4.712  -5.359   3.775
  197   1HG   MET  27          1HG       MET  27   3.824  -3.454   4.484
  198   2HG   MET  27          2HG       MET  27   3.255  -3.233   2.830
  199   1HE   MET  27          1HE       MET  27   2.441  -2.797   6.167
  200   2HE   MET  27          2HE       MET  27   0.783  -3.312   6.477
  201   3HE   MET  27          3HE       MET  27   2.094  -4.491   6.516
  202    H    TRP  28           H        TRP  28   6.202  -5.488   1.010
  203    HA   TRP  28           HA       TRP  28   6.973  -8.134   1.704
  204   1HB   TRP  28          1HB       TRP  28   7.162  -9.154  -0.502
  205   2HB   TRP  28          2HB       TRP  28   5.484  -8.749  -0.173
  206    HD1  TRP  28           HD1      TRP  28   5.736  -5.654  -0.989
  207    HE1  TRP  28           HE1      TRP  28   5.873  -5.049  -3.493
  208    HE3  TRP  28           HE3      TRP  28   7.344 -10.138  -2.811
  209    HZ2  TRP  28           HZ2      TRP  28   6.583  -6.301  -5.906
  210    HZ3  TRP  28           HZ3      TRP  28   7.733 -10.358  -5.232
  211    HH2  TRP  28           HH2      TRP  28   7.359  -8.479  -6.748
  212    H    CYS  29           H        CYS  29   9.100  -7.932   2.074
  213    HA   CYS  29           HA       CYS  29  10.500  -5.670   1.478
  214   1HB   CYS  29          1HB       CYS  29  11.674  -8.369   2.059
  215   2HB   CYS  29          2HB       CYS  29  12.574  -6.879   2.020
  216    H    ASP  30           H        ASP  30  11.095  -4.824  -0.335
  217    HA   ASP  30           HA       ASP  30  11.628  -6.399  -2.685
  218   1HB   ASP  30          1HB       ASP  30  12.526  -4.130  -3.551
  219   2HB   ASP  30          2HB       ASP  30  10.802  -4.241  -3.229
  220    H    ALA  31           H        ALA  31  13.699  -6.802  -3.499
  221    HA   ALA  31           HA       ALA  31  15.595  -7.774  -1.942
  222   1HB   ALA  31          1HB       ALA  31  16.001  -8.181  -4.143
  223   2HB   ALA  31          2HB       ALA  31  17.272  -7.004  -3.809
  224   3HB   ALA  31          3HB       ALA  31  15.787  -6.494  -4.612
  225    H    PHE  32           H        PHE  32  15.135  -5.900  -0.243
  226    HA   PHE  32           HA       PHE  32  17.624  -4.895   0.435
  227   1HB   PHE  32          1HB       PHE  32  16.104  -3.134  -1.236
  228   2HB   PHE  32          2HB       PHE  32  16.227  -2.453   0.367
  229    HD1  PHE  32           HD1      PHE  32  18.816  -4.622  -1.083
  230    HD2  PHE  32           HD2      PHE  32  17.668  -0.625  -0.229
  231    HE1  PHE  32           HE1      PHE  32  21.096  -3.864  -1.589
  232    HE2  PHE  32           HE2      PHE  32  19.942   0.146  -0.734
  233    HZ   PHE  32           HZ       PHE  32  21.663  -1.476  -1.415
  234    H    CYS  33           H        CYS  33  15.319  -6.418   1.507
  235    HA   CYS  33           HA       CYS  33  13.685  -5.196   3.277
  236   1HB   CYS  33          1HB       CYS  33  14.060  -7.701   2.849
  237   2HB   CYS  33          2HB       CYS  33  15.237  -7.605   4.153
  238    H    SER  34           H        SER  34  17.139  -5.267   3.500
  239    HA   SER  34           HA       SER  34  17.252  -4.499   6.269
  240   1HB   SER  34          1HB       SER  34  19.555  -3.888   4.505
  241   2HB   SER  34          2HB       SER  34  19.517  -4.710   6.065
  242    HG   SER  34           HG       SER  34  18.622  -6.537   4.915
  243    H    SER  35           H        SER  35  17.711  -2.854   3.148
  244    HA   SER  35           HA       SER  35  17.622  -0.247   4.487
  245   1HB   SER  35          1HB       SER  35  18.693  -1.252   1.914
  246   2HB   SER  35          2HB       SER  35  17.996   0.367   1.874
  247    HG   SER  35           HG       SER  35  19.551   1.087   3.149
  248    H    ARG  36           H        ARG  36  16.405  -1.170   1.275
  249    HA   ARG  36           HA       ARG  36  14.072   0.435   1.558
  250   1HB   ARG  36          1HB       ARG  36  14.461  -1.756  -0.473
  251   2HB   ARG  36          2HB       ARG  36  13.482  -0.330  -0.625
  252   1HG   ARG  36          1HG       ARG  36  16.273   0.278  -0.133
  253   2HG   ARG  36          2HG       ARG  36  16.010  -0.637  -1.617
  254   1HD   ARG  36          1HD       ARG  36  14.673   1.033  -2.541
  255   2HD   ARG  36          2HD       ARG  36  14.348   1.769  -0.972
  256    HE   ARG  36           HE       ARG  36  16.282   2.978  -1.170
  257   1HH1  ARG  36          1HH1      ARG  36  16.298   0.420  -3.543
  258   2HH1  ARG  36          2HH1      ARG  36  17.715   1.006  -4.348
  259   1HH2  ARG  36          1HH2      ARG  36  18.145   3.751  -2.228
  260   2HH2  ARG  36          2HH2      ARG  36  18.764   2.896  -3.602
  261    H    GLY  37           H        GLY  37  13.944  -3.066   0.668
  262   1HA   GLY  37          1HA       GLY  37  12.604  -3.633   3.150
  263   2HA   GLY  37          2HA       GLY  37  12.941  -4.758   1.851
  264    H    LYS  38           H        LYS  38  10.584  -4.323   3.520
  265    HA   LYS  38           HA       LYS  38   8.664  -5.175   1.929
  266   1HB   LYS  38          1HB       LYS  38   7.497  -3.318   3.787
  267   2HB   LYS  38          2HB       LYS  38   7.333  -5.053   3.676
  268   1HG   LYS  38          1HG       LYS  38   9.450  -5.308   4.898
  269   2HG   LYS  38          2HG       LYS  38   9.557  -3.553   5.045
  270   1HD   LYS  38          1HD       LYS  38   8.507  -3.890   7.007
  271   2HD   LYS  38          2HD       LYS  38   7.060  -4.005   6.004
  272   1HE   LYS  38          1HE       LYS  38   6.995  -5.895   7.401
  273   2HE   LYS  38          2HE       LYS  38   7.556  -6.491   5.839
  274   1HZ   LYS  38          1HZ       LYS  38   9.879  -5.970   6.967
  275   2HZ   LYS  38          2HZ       LYS  38   8.987  -6.279   8.371
  276   3HZ   LYS  38          3HZ       LYS  38   9.095  -7.457   7.162
  277    H    VAL  39           H        VAL  39   8.070  -4.528   0.043
  278    HA   VAL  39           HA       VAL  39   7.905  -1.784  -0.740
  279    HB   VAL  39           HB       VAL  39   6.414  -3.937  -2.180
  280   1HG1  VAL  39          1HG1      VAL  39   6.467  -1.509  -2.880
  281   2HG1  VAL  39          2HG1      VAL  39   8.156  -1.776  -3.313
  282   3HG1  VAL  39          3HG1      VAL  39   6.883  -2.697  -4.117
  283   1HG2  VAL  39          1HG2      VAL  39   9.253  -4.028  -1.605
  284   2HG2  VAL  39          2HG2      VAL  39   8.210  -5.248  -2.335
  285   3HG2  VAL  39          3HG2      VAL  39   8.925  -3.988  -3.337
  286    H    VAL  40           H        VAL  40   6.158  -0.472  -0.623
  287    HA   VAL  40           HA       VAL  40   3.775  -1.576   0.682
  288    HB   VAL  40           HB       VAL  40   4.475   1.342   0.448
  289   1HG1  VAL  40          1HG1      VAL  40   2.468  -0.274   1.921
  290   2HG1  VAL  40          2HG1      VAL  40   3.128   1.156   2.716
  291   3HG1  VAL  40          3HG1      VAL  40   2.311   1.310   1.160
  292   1HG2  VAL  40          1HG2      VAL  40   5.656  -0.730   2.157
  293   2HG2  VAL  40          2HG2      VAL  40   6.264   0.866   1.720
  294   3HG2  VAL  40          3HG2      VAL  40   5.084   0.700   3.018
  295    H    GLU  41           H        GLU  41   2.013  -1.844  -0.446
  296    HA   GLU  41           HA       GLU  41   1.576  -0.216  -2.863
  297   1HB   GLU  41          1HB       GLU  41   1.837  -2.877  -2.896
  298   2HB   GLU  41          2HB       GLU  41   0.125  -2.790  -2.504
  299   1HG   GLU  41          1HG       GLU  41  -0.287  -2.572  -4.664
  300   2HG   GLU  41          2HG       GLU  41   0.480  -0.985  -4.595
  301    H    LEU  42           H        LEU  42  -0.636   0.388  -3.300
  302    HA   LEU  42           HA       LEU  42  -2.467   0.237  -1.024
  303   1HB   LEU  42          1HB       LEU  42  -0.937   2.529  -1.746
  304   2HB   LEU  42          2HB       LEU  42  -2.615   2.869  -2.102
  305    HG   LEU  42           HG       LEU  42  -3.254   2.514   0.168
  306   1HD1  LEU  42          1HD1      LEU  42  -0.496   1.392   0.438
  307   2HD1  LEU  42          2HD1      LEU  42  -1.350   2.033   1.843
  308   3HD1  LEU  42          3HD1      LEU  42  -2.038   0.691   0.928
  309   1HD2  LEU  42          1HD2      LEU  42  -2.223   4.692  -0.438
  310   2HD2  LEU  42          2HD2      LEU  42  -2.064   4.279   1.270
  311   3HD2  LEU  42          3HD2      LEU  42  -0.687   4.088   0.185
  312    H    GLY  43           H        GLY  43  -4.603   0.178  -1.566
  313   1HA   GLY  43          1HA       GLY  43  -5.312  -0.466  -4.226
  314   2HA   GLY  43          2HA       GLY  43  -5.749   1.201  -3.901
  315    H    CYS  44           H        CYS  44  -7.913   0.297  -4.390
  316    HA   CYS  44           HA       CYS  44  -9.207  -0.479  -1.888
  317   1HB   CYS  44          1HB       CYS  44  -9.959   1.499  -3.346
  318   2HB   CYS  44          2HB       CYS  44 -10.605   0.286  -4.446
  319    H    ALA  45           H        ALA  45 -11.001  -2.063  -1.990
  320    HA   ALA  45           HA       ALA  45 -11.080  -3.938  -4.159
  321   1HB   ALA  45          1HB       ALA  45  -9.003  -4.634  -3.040
  322   2HB   ALA  45          2HB       ALA  45  -9.906  -4.877  -1.545
  323   3HB   ALA  45          3HB       ALA  45 -10.254  -5.874  -2.957
  324    H    ALA  46           H        ALA  46 -12.767  -5.468  -3.955
  325    HA   ALA  46           HA       ALA  46 -14.925  -4.572  -2.279
  326   1HB   ALA  46          1HB       ALA  46 -16.295  -5.729  -3.665
  327   2HB   ALA  46          2HB       ALA  46 -14.893  -5.635  -4.731
  328   3HB   ALA  46          3HB       ALA  46 -15.191  -7.099  -3.793
  329    H    THR  47           H        THR  47 -12.784  -7.365  -2.418
  330    HA   THR  47           HA       THR  47 -13.613  -8.072   0.296
  331    HB   THR  47           HB       THR  47 -13.165 -10.532  -0.866
  332    HG1  THR  47           HG1      THR  47 -13.549 -10.281  -2.903
  333   1HG2  THR  47          1HG2      THR  47 -15.072  -9.556   0.682
  334   2HG2  THR  47          2HG2      THR  47 -15.958  -9.567  -0.843
  335   3HG2  THR  47          3HG2      THR  47 -15.265 -11.062  -0.215
  336    H    CYS  48           H        CYS  48 -12.095  -9.960   1.072
  337    HA   CYS  48           HA       CYS  48  -9.360  -9.091   0.479
  338   1HB   CYS  48          1HB       CYS  48 -10.377  -9.064   2.853
  339   2HB   CYS  48          2HB       CYS  48 -10.127 -10.800   2.798
  340    HA   PRO  49           HA       PRO  49  -9.412 -13.156  -1.635
  341   1HB   PRO  49          1HB       PRO  49  -7.340 -12.575  -3.295
  342   2HB   PRO  49          2HB       PRO  49  -9.010 -12.111  -3.637
  343   1HG   PRO  49          1HG       PRO  49  -6.787 -10.471  -2.482
  344   2HG   PRO  49          2HG       PRO  49  -7.983 -10.025  -3.714
  345   1HD   PRO  49          1HD       PRO  49  -8.221  -9.267  -1.134
  346   2HD   PRO  49          2HD       PRO  49  -9.633  -9.627  -2.149
  347    H    SER  50           H        SER  50  -7.401 -14.589  -2.207
  348    HA   SER  50           HA       SER  50  -6.135 -15.276   0.186
  349   1HB   SER  50          1HB       SER  50  -5.273 -15.964  -2.634
  350   2HB   SER  50          2HB       SER  50  -4.776 -16.807  -1.167
  351    HG   SER  50           HG       SER  50  -7.408 -16.612  -2.211
  352    H    LYS  51           H        LYS  51  -3.527 -15.671  -0.092
  353    HA   LYS  51           HA       LYS  51  -2.062 -13.494  -1.138
  354   1HB   LYS  51          1HB       LYS  51  -1.367 -12.445   0.956
  355   2HB   LYS  51          2HB       LYS  51  -3.099 -12.274   0.684
  356   1HG   LYS  51          1HG       LYS  51  -3.516 -14.138   2.171
  357   2HG   LYS  51          2HG       LYS  51  -1.785 -14.303   2.447
  358   1HD   LYS  51          1HD       LYS  51  -1.883 -11.841   3.200
  359   2HD   LYS  51          2HD       LYS  51  -3.626 -12.094   3.309
  360   1HE   LYS  51          1HE       LYS  51  -2.407 -14.284   4.597
  361   2HE   LYS  51          2HE       LYS  51  -1.570 -12.837   5.159
  362   1HZ   LYS  51          1HZ       LYS  51  -3.810 -11.885   5.631
  363   2HZ   LYS  51          2HZ       LYS  51  -4.477 -13.406   5.305
  364   3HZ   LYS  51          3HZ       LYS  51  -3.399 -13.213   6.594
  365    H    LYS  52           H        LYS  52   0.053 -14.007  -1.314
  366    HA   LYS  52           HA       LYS  52   0.870 -16.614  -0.389
  367   1HB   LYS  52          1HB       LYS  52   2.535 -14.557  -1.844
  368   2HB   LYS  52          2HB       LYS  52   2.842 -16.284  -1.726
  369   1HG   LYS  52          1HG       LYS  52   1.298 -16.812  -3.308
  370   2HG   LYS  52          2HG       LYS  52   0.272 -15.427  -2.929
  371   1HD   LYS  52          1HD       LYS  52   1.945 -13.943  -3.981
  372   2HD   LYS  52          2HD       LYS  52   2.894 -15.365  -4.422
  373   1HE   LYS  52          1HE       LYS  52   0.024 -15.043  -5.249
  374   2HE   LYS  52          2HE       LYS  52   1.350 -14.377  -6.202
  375   1HZ   LYS  52          1HZ       LYS  52   1.594 -17.171  -5.430
  376   2HZ   LYS  52          2HZ       LYS  52   0.389 -16.817  -6.563
  377   3HZ   LYS  52          3HZ       LYS  52   2.000 -16.410  -6.885
  378    HA   PRO  53           HA       PRO  53   3.007 -15.752   3.355
  379   1HB   PRO  53          1HB       PRO  53   5.404 -16.943   2.027
  380   2HB   PRO  53          2HB       PRO  53   4.697 -17.306   3.606
  381   1HG   PRO  53          1HG       PRO  53   4.317 -18.944   1.541
  382   2HG   PRO  53          2HG       PRO  53   3.013 -18.618   2.699
  383   1HD   PRO  53          1HD       PRO  53   3.367 -17.625  -0.085
  384   2HD   PRO  53          2HD       PRO  53   1.876 -17.983   0.807
  385    H    TYR  54           H        TYR  54   4.570 -14.922   0.313
  386    HA   TYR  54           HA       TYR  54   6.255 -12.943   1.607
  387   1HB   TYR  54          1HB       TYR  54   6.075 -13.990  -1.169
  388   2HB   TYR  54          2HB       TYR  54   7.017 -12.556  -0.806
  389    HD1  TYR  54           HD1      TYR  54   7.661 -15.606  -1.737
  390    HD2  TYR  54           HD2      TYR  54   8.193 -13.306   1.803
  391    HE1  TYR  54           HE1      TYR  54   9.557 -17.035  -1.101
  392    HE2  TYR  54           HE2      TYR  54  10.091 -14.729   2.449
  393    HH   TYR  54           HH       TYR  54  10.686 -17.656   1.254
  394    H    GLU  55           H        GLU  55   4.426 -12.724  -1.411
  395    HA   GLU  55           HA       GLU  55   3.896  -9.943  -1.019
  396   1HB   GLU  55          1HB       GLU  55   3.133 -11.980  -3.078
  397   2HB   GLU  55          2HB       GLU  55   2.306 -10.429  -3.048
  398   1HG   GLU  55          1HG       GLU  55   4.523  -9.316  -3.211
  399   2HG   GLU  55          2HG       GLU  55   5.252 -10.909  -3.414
  400    H    GLU  56           H        GLU  56   2.790  -9.947   1.009
  401    HA   GLU  56           HA       GLU  56   0.096 -11.097   0.989
  402   1HB   GLU  56          1HB       GLU  56   2.001 -10.272   3.126
  403   2HB   GLU  56          2HB       GLU  56   0.281 -10.190   3.475
  404   1HG   GLU  56          1HG       GLU  56   0.208 -12.615   2.631
  405   2HG   GLU  56          2HG       GLU  56   1.958 -12.583   2.840
  406    H    VAL  57           H        VAL  57  -1.712  -9.840   1.640
  407    HA   VAL  57           HA       VAL  57  -1.374  -6.931   1.483
  408    HB   VAL  57           HB       VAL  57  -3.801  -7.319   0.253
  409   1HG1  VAL  57          1HG1      VAL  57  -1.808  -5.769  -0.233
  410   2HG1  VAL  57          2HG1      VAL  57  -1.291  -7.036  -1.345
  411   3HG1  VAL  57          3HG1      VAL  57  -2.852  -6.247  -1.571
  412   1HG2  VAL  57          1HG2      VAL  57  -3.019  -9.772   0.053
  413   2HG2  VAL  57          2HG2      VAL  57  -3.695  -8.974  -1.368
  414   3HG2  VAL  57          3HG2      VAL  57  -1.948  -9.158  -1.207
  415    H    THR  58           H        THR  58  -2.351  -5.953   3.137
  416    HA   THR  58           HA       THR  58  -4.273  -7.467   4.723
  417    HB   THR  58           HB       THR  58  -4.020  -5.324   6.197
  418    HG1  THR  58           HG1      THR  58  -2.775  -3.932   5.234
  419   1HG2  THR  58          1HG2      THR  58  -1.995  -7.487   5.860
  420   2HG2  THR  58          2HG2      THR  58  -1.745  -6.194   7.033
  421   3HG2  THR  58          3HG2      THR  58  -3.162  -7.236   7.158
  422    H    CYS  59           H        CYS  59  -6.347  -7.252   4.291
  423    HA   CYS  59           HA       CYS  59  -7.315  -4.795   3.040
  424   1HB   CYS  59          1HB       CYS  59  -9.170  -7.069   3.345
  425   2HB   CYS  59          2HB       CYS  59  -8.864  -6.040   1.960
  426    H    CYS  60           H        CYS  60  -8.845  -3.511   3.985
  427    HA   CYS  60           HA       CYS  60  -9.915  -4.369   6.588
  428   1HB   CYS  60          1HB       CYS  60  -9.706  -1.804   7.141
  429   2HB   CYS  60          2HB       CYS  60  -8.335  -2.883   7.368
  430    H    SER  61           H        SER  61 -11.831  -3.092   7.276
  431    HA   SER  61           HA       SER  61 -13.424  -2.302   4.926
  432   1HB   SER  61          1HB       SER  61 -15.353  -3.226   5.926
  433   2HB   SER  61          2HB       SER  61 -14.084  -4.412   6.230
  434    HG   SER  61           HG       SER  61 -14.019  -3.834   8.321
  435    H    THR  62           H        THR  62 -12.026  -0.264   5.772
  436    HA   THR  62           HA       THR  62 -14.014   1.486   6.936
  437    HB   THR  62           HB       THR  62 -11.296   1.227   8.236
  438    HG1  THR  62           HG1      THR  62 -12.205   0.006   9.700
  439   1HG2  THR  62          1HG2      THR  62 -13.608   3.049   8.694
  440   2HG2  THR  62          2HG2      THR  62 -12.584   2.562  10.045
  441   3HG2  THR  62          3HG2      THR  62 -11.881   3.405   8.665
  442    H    ASP  63           H        ASP  63 -13.316   3.789   6.839
  443    HA   ASP  63           HA       ASP  63 -12.106   4.322   4.312
  444   1HB   ASP  63          1HB       ASP  63 -13.925   5.678   5.588
  445   2HB   ASP  63          2HB       ASP  63 -12.556   6.439   6.389
  446    H    LYS  64           H        LYS  64 -10.217   5.522   3.897
  447    HA   LYS  64           HA       LYS  64  -7.902   5.557   4.072
  448   1HB   LYS  64          1HB       LYS  64  -7.332   7.108   6.143
  449   2HB   LYS  64          2HB       LYS  64  -8.143   7.745   4.720
  450   1HG   LYS  64          1HG       LYS  64 -10.320   7.330   5.932
  451   2HG   LYS  64          2HG       LYS  64  -9.351   7.022   7.374
  452   1HD   LYS  64          1HD       LYS  64  -9.343   9.565   5.748
  453   2HD   LYS  64          2HD       LYS  64 -10.144   9.336   7.304
  454   1HE   LYS  64          1HE       LYS  64  -7.679   8.562   7.981
  455   2HE   LYS  64          2HE       LYS  64  -7.270   9.668   6.670
  456   1HZ   LYS  64          1HZ       LYS  64  -9.043  11.118   8.043
  457   2HZ   LYS  64          2HZ       LYS  64  -8.340  10.234   9.302
  458   3HZ   LYS  64          3HZ       LYS  64  -7.372  11.190   8.297
  459    H    CYS  65           H        CYS  65  -8.791   3.152   5.104
  460    HA   CYS  65           HA       CYS  65  -7.511   2.722   7.666
  461   1HB   CYS  65          1HB       CYS  65  -8.534   0.554   7.604
  462   2HB   CYS  65          2HB       CYS  65  -9.729   1.737   7.104
  463    H    ASN  66           H        ASN  66  -6.594   2.537   4.395
  464    HA   ASN  66           HA       ASN  66  -4.491   0.598   5.030
  465   1HB   ASN  66          1HB       ASN  66  -4.377   0.194   2.625
  466   2HB   ASN  66          2HB       ASN  66  -5.983  -0.122   3.260
  467   2HD2  ASN  66          2HD2      ASN  66  -4.442   1.076   0.737
  468   1HD2  ASN  66          1HD2      ASN  66  -5.570   2.265   0.190
  469    HA   PRO  67           HA       PRO  67  -2.354   4.663   4.088
  470   1HB   PRO  67          1HB       PRO  67  -1.559   5.443   6.504
  471   2HB   PRO  67          2HB       PRO  67  -3.223   5.726   5.974
  472   1HG   PRO  67          1HG       PRO  67  -2.148   3.585   7.770
  473   2HG   PRO  67          2HG       PRO  67  -3.619   4.559   7.949
  474   1HD   PRO  67          1HD       PRO  67  -3.558   1.995   6.926
  475   2HD   PRO  67          2HD       PRO  67  -4.828   3.185   6.590
  476    H    HIS  68           H        HIS  68  -0.062   5.067   4.165
  477    HA   HIS  68           HA       HIS  68   1.549   2.795   3.973
  478   1HB   HIS  68          1HB       HIS  68   1.950   5.250   3.139
  479   2HB   HIS  68          2HB       HIS  68   2.740   5.450   4.697
  480    HD1  HIS  68           HD1      HIS  68   5.099   4.656   4.886
  481    HD2  HIS  68           HD2      HIS  68   3.210   3.207   1.483
  482    HE1  HIS  68           HE1      HIS  68   6.898   3.512   3.556
  483    HE2  HIS  68           HE2      HIS  68   5.755   2.756   1.442
  484    HA   PRO  69           HA       PRO  69   2.270   1.635   8.206
  485   1HB   PRO  69          1HB       PRO  69   4.927   0.772   7.188
  486   2HB   PRO  69          2HB       PRO  69   3.712  -0.146   8.085
  487   1HG   PRO  69          1HG       PRO  69   4.086  -0.553   5.475
  488   2HG   PRO  69          2HG       PRO  69   2.463  -0.602   6.189
  489   1HD   PRO  69          1HD       PRO  69   3.758   1.543   4.562
  490   2HD   PRO  69          2HD       PRO  69   2.069   0.996   4.572
  491    H    LYS  70           H        LYS  70   4.526   3.527   6.324
  492    HA   LYS  70           HA       LYS  70   5.553   4.729   8.811
  493   1HB   LYS  70          1HB       LYS  70   6.934   3.750   6.409
  494   2HB   LYS  70          2HB       LYS  70   7.439   5.353   6.923
  495   1HG   LYS  70          1HG       LYS  70   7.263   3.219   8.980
  496   2HG   LYS  70          2HG       LYS  70   8.602   3.171   7.831
  497   1HD   LYS  70          1HD       LYS  70   8.985   5.621   8.441
  498   2HD   LYS  70          2HD       LYS  70   7.905   5.326   9.806
  499   1HE   LYS  70          1HE       LYS  70   9.752   4.696  10.900
  500   2HE   LYS  70          2HE       LYS  70   9.632   3.209   9.961
  501   1HZ   LYS  70          1HZ       LYS  70  10.945   4.758   8.251
  502   2HZ   LYS  70          2HZ       LYS  70  11.502   5.417   9.707
  503   3HZ   LYS  70          3HZ       LYS  70  11.719   3.770   9.385
  504    H    GLN  71           H        GLN  71   3.213   5.467   7.096
  505    HA   GLN  71           HA       GLN  71   3.873   7.794   5.623
  506   1HB   GLN  71          1HB       GLN  71   1.531   6.281   6.175
  507   2HB   GLN  71          2HB       GLN  71   1.192   7.954   6.586
  508   1HG   GLN  71          1HG       GLN  71   2.551   7.530   4.015
  509   2HG   GLN  71          2HG       GLN  71   0.901   6.919   4.126
  510   2HE2  GLN  71          2HE2      GLN  71  -0.512   8.303   3.364
  511   1HE2  GLN  71          1HE2      GLN  71  -0.444  10.023   3.507
  512    H    ARG  72           H        ARG  72   3.885   9.929   6.176
  513    HA   ARG  72           HA       ARG  72   4.441  10.590   8.873
  514   1HB   ARG  72          1HB       ARG  72   5.115  11.745   6.586
  515   2HB   ARG  72          2HB       ARG  72   3.677  12.703   6.911
  516   1HG   ARG  72          1HG       ARG  72   5.607  12.395   9.130
  517   2HG   ARG  72          2HG       ARG  72   6.103  13.393   7.762
  518   1HD   ARG  72          1HD       ARG  72   3.446  14.112   8.369
  519   2HD   ARG  72          2HD       ARG  72   4.305  14.016   9.905
  520    HE   ARG  72           HE       ARG  72   5.540  15.855   9.303
  521   1HH1  ARG  72          1HH1      ARG  72   3.830  14.654   6.506
  522   2HH1  ARG  72          2HH1      ARG  72   4.218  16.027   5.525
  523   1HH2  ARG  72          1HH2      ARG  72   6.051  17.660   8.013
  524   2HH2  ARG  72          2HH2      ARG  72   5.479  17.733   6.380
  525    HA   PRO  73           HA       PRO  73   0.223  11.180  10.205
  526   1HB   PRO  73          1HB       PRO  73   0.734  12.147  12.670
  527   2HB   PRO  73          2HB       PRO  73   0.967  10.443  12.260
  528   1HG   PRO  73          1HG       PRO  73   2.992  12.641  12.443
  529   2HG   PRO  73          2HG       PRO  73   3.096  10.973  13.035
  530   1HD   PRO  73          1HD       PRO  73   4.242  11.801  10.708
  531   2HD   PRO  73          2HD       PRO  73   3.662  10.144  10.967
  532    H    GLY  74           H        GLY  74  -1.181  12.936  10.957
  533   1HA   GLY  74          1HA       GLY  74  -0.255  15.513   9.889
  534   2HA   GLY  74          2HA       GLY  74  -0.941  15.464  11.506
  535    H1   TRP  75           H1       TRP  75   4.032   0.316 -10.580
  536    H2   TRP  75           H2       TRP  75   3.811   1.950 -11.058
  537    H3   TRP  75           H3       TRP  75   5.069   1.013 -11.753
  538    HA   TRP  75           HA       TRP  75   6.235   0.918  -9.753
  539   1HB   TRP  75          1HB       TRP  75   6.697   3.307  -9.440
  540   2HB   TRP  75          2HB       TRP  75   6.491   2.929 -11.147
  541    HD1  TRP  75           HD1      TRP  75   4.153   4.168  -8.288
  542    HE1  TRP  75           HE1      TRP  75   2.634   6.005  -9.264
  543    HE3  TRP  75           HE3      TRP  75   5.836   4.136 -13.116
  544    HZ2  TRP  75           HZ2      TRP  75   2.206   7.269 -11.750
  545    HZ3  TRP  75           HZ3      TRP  75   4.818   5.690 -14.730
  546    HH2  TRP  75           HH2      TRP  75   3.041   7.223 -14.059
  547    H    ARG  76           H        ARG  76   6.453   1.546  -7.500
  548    HA   ARG  76           HA       ARG  76   4.033   2.325  -6.095
  549   1HB   ARG  76          1HB       ARG  76   3.915   0.406  -4.671
  550   2HB   ARG  76          2HB       ARG  76   3.895  -0.164  -6.333
  551   1HG   ARG  76          1HG       ARG  76   6.475  -0.038  -4.836
  552   2HG   ARG  76          2HG       ARG  76   5.352  -1.371  -4.565
  553   1HD   ARG  76          1HD       ARG  76   5.517  -2.111  -6.777
  554   2HD   ARG  76          2HD       ARG  76   6.205  -0.585  -7.331
  555    HE   ARG  76           HE       ARG  76   7.959  -1.692  -5.469
  556   1HH1  ARG  76          1HH1      ARG  76   6.728  -2.400  -8.656
  557   2HH1  ARG  76          2HH1      ARG  76   8.151  -3.251  -9.154
  558   1HH2  ARG  76          1HH2      ARG  76   9.833  -2.811  -6.121
  559   2HH2  ARG  76          2HH2      ARG  76   9.915  -3.486  -7.715
  560    H    TYR  77           H        TYR  77   4.825   1.752  -3.511
  561    HA   TYR  77           HA       TYR  77   7.363   3.256  -3.332
  562   1HB   TYR  77          1HB       TYR  77   5.156   3.360  -1.284
  563   2HB   TYR  77          2HB       TYR  77   6.559   4.407  -1.409
  564    HD1  TYR  77           HD1      TYR  77   3.710   3.388  -3.635
  565    HD2  TYR  77           HD2      TYR  77   6.121   6.538  -2.102
  566    HE1  TYR  77           HE1      TYR  77   2.403   5.016  -4.931
  567    HE2  TYR  77           HE2      TYR  77   4.819   8.172  -3.395
  568    HH   TYR  77           HH       TYR  77   1.864   7.368  -4.910
  569    H    TYR  78           H        TYR  78   8.692   2.801  -1.494
  570    HA   TYR  78           HA       TYR  78   8.402   0.052  -0.559
  571   1HB   TYR  78          1HB       TYR  78  10.789   1.906  -0.445
  572   2HB   TYR  78          2HB       TYR  78  10.787   0.227   0.059
  573    HD1  TYR  78           HD1      TYR  78   8.738   0.031  -2.636
  574    HD2  TYR  78           HD2      TYR  78  12.803   0.886  -1.757
  575    HE1  TYR  78           HE1      TYR  78   9.376  -0.683  -4.899
  576    HE2  TYR  78           HE2      TYR  78  13.456   0.168  -4.013
  577    HH   TYR  78           HH       TYR  78  12.482  -0.109  -6.206
  578    H    GLU  79           H        GLU  79   9.012  -0.346   1.741
  579    HA   GLU  79           HA       GLU  79   7.437   1.313   3.431
  580   1HB   GLU  79          1HB       GLU  79   7.671  -1.103   3.801
  581   2HB   GLU  79          2HB       GLU  79   9.377  -0.891   4.164
  582   1HG   GLU  79          1HG       GLU  79   8.681   0.597   6.062
  583   2HG   GLU  79          2HG       GLU  79   7.022   0.083   5.755
  584    H    SER  80           H        SER  80  10.822   1.160   2.680
  585    HA   SER  80           HA       SER  80  11.818   2.523   4.939
  586   1HB   SER  80          1HB       SER  80  13.871   2.490   3.868
  587   2HB   SER  80          2HB       SER  80  13.045   1.147   3.083
  588    HG   SER  80           HG       SER  80  14.017   3.398   1.993
  589    H    SER  81           H        SER  81   9.974   3.688   2.313
  590    HA   SER  81           HA       SER  81  10.310   6.392   3.262
  591   1HB   SER  81          1HB       SER  81  11.832   5.522   1.066
  592   2HB   SER  81          2HB       SER  81  10.583   6.591   0.443
  593    HG   SER  81           HG       SER  81  12.095   7.993   1.038
  594    H    LEU  82           H        LEU  82   9.027   7.922   1.650
  595    HA   LEU  82           HA       LEU  82   6.444   6.602   1.125
  596   1HB   LEU  82          1HB       LEU  82   7.123   9.313   2.211
  597   2HB   LEU  82          2HB       LEU  82   5.591   9.045   1.406
  598    HG   LEU  82           HG       LEU  82   6.574   7.744   3.941
  599   1HD1  LEU  82          1HD1      LEU  82   5.160  10.102   3.461
  600   2HD1  LEU  82          2HD1      LEU  82   3.950   8.929   3.983
  601   3HD1  LEU  82          3HD1      LEU  82   5.351   9.264   5.000
  602   1HD2  LEU  82          1HD2      LEU  82   4.167   7.103   2.249
  603   2HD2  LEU  82          2HD2      LEU  82   5.468   6.016   2.738
  604   3HD2  LEU  82          3HD2      LEU  82   4.329   6.626   3.941
  605    H    GLU  83           H        GLU  83   9.035   7.655  -0.491
  606    HA   GLU  83           HA       GLU  83   7.722   9.276  -2.492
  607   1HB   GLU  83          1HB       GLU  83  10.505   8.385  -1.947
  608   2HB   GLU  83          2HB       GLU  83  10.098   8.782  -3.611
  609   1HG   GLU  83          1HG       GLU  83   9.944  10.984  -3.192
  610   2HG   GLU  83          2HG       GLU  83   9.241  10.741  -1.593
  611    HA   PRO  84           HA       PRO  84   6.641   6.097  -5.344
  612   1HB   PRO  84          1HB       PRO  84   7.617   7.677  -7.610
  613   2HB   PRO  84          2HB       PRO  84   5.956   7.277  -7.164
  614   1HG   PRO  84          1HG       PRO  84   6.941   9.783  -6.955
  615   2HG   PRO  84          2HG       PRO  84   5.720   9.144  -5.838
  616   1HD   PRO  84          1HD       PRO  84   8.680   9.427  -5.448
  617   2HD   PRO  84          2HD       PRO  84   7.360   9.777  -4.317
  618    H    TYR  85           H        TYR  85   7.521   4.352  -6.349
  619    HA   TYR  85           HA       TYR  85  10.362   4.484  -7.075
  620   1HB   TYR  85          1HB       TYR  85   9.030   2.739  -5.073
  621   2HB   TYR  85          2HB       TYR  85  10.298   2.021  -6.056
  622    HD1  TYR  85           HD1      TYR  85  12.411   2.041  -5.103
  623    HD2  TYR  85           HD2      TYR  85   9.732   5.218  -4.161
  624    HE1  TYR  85           HE1      TYR  85  14.100   3.019  -3.614
  625    HE2  TYR  85           HE2      TYR  85  11.419   6.198  -2.671
  626    HH   TYR  85           HH       TYR  85  13.761   4.789  -1.358
  627    HA   PRO  86           HA       PRO  86   8.333   2.436 -10.579
  628   1HB   PRO  86          1HB       PRO  86  10.163   3.105 -12.427
  629   2HB   PRO  86          2HB       PRO  86   8.974   4.271 -11.832
  630   1HG   PRO  86          1HG       PRO  86  11.848   3.937 -11.066
  631   2HG   PRO  86          2HG       PRO  86  10.936   5.427 -11.368
  632   1HD   PRO  86          1HD       PRO  86  11.461   4.441  -8.867
  633   2HD   PRO  86          2HD       PRO  86  10.063   5.464  -9.251
  634    H    ASP  87           H        ASP  87   9.191   0.848 -12.238
  635    HA   ASP  87           HA       ASP  87  11.591  -0.584 -11.441
  636   1HB   ASP  87          1HB       ASP  87  10.388  -2.749 -11.279
  637   2HB   ASP  87          2HB       ASP  87   9.919  -1.616 -10.015

  No H/Q in entry =         637