*HEADER    TOXIN                                   04-APR-01   1IDI              
*TITLE     THE NMR SOLUTION STRUCTURE OF ALPHA-BUNGAROTOXIN                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ALPHA-BUNGAROTOXIN;                                        
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: LONG NEUROTOXIN 1                                           
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS;                          
*SOURCE   3 ORGANISM_COMMON: MANY-BANDED KRAIT;                                  
*SOURCE   4 OTHER_DETAILS: PURCHASED FROM SIGMA                                  
*KEYWDS    ALPHA-BUNGAROTOXIN, ALPHA-NEUROTOXIN, NMR SOLUTION STRUCTURE          
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    H.ZENG, L.MOISE, M.A.GRANT, E.HAWROT                                  
*REVDAT   1   25-APR-01 1IDI    0                                                
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assign (resid 45 and name HB# ) (resid 45 and name HN ) 4.0 2.2 0.0
assign (resid 45 and name HA ) (resid 46 and name HN ) 5.0 3.2 0.0
assign (resid 46 and name HA ) (resid 46 and name HN ) 5.0 3.2 0.0
assign (resid 46 and name HB# ) (resid 46 and name HN ) 5.0 3.2 0.0
assign (resid 47 and name HN ) (resid 46 and name HN ) 5.0 3.2 0.0
assign (resid 45 and name HA ) (resid 47 and name HN ) 4.0 2.2 0.0
assign (resid 45 and name HB# ) (resid 47 and name HN ) 5.0 3.2 0.0
assign (resid 46 and name HA ) (resid 47 and name HB ) 4.0 2.2 0.0
assign (resid 46 and name HA ) (resid 47 and name HN ) 4.0 2.2 0.0
assign (resid 46 and name HB# ) (resid 47 and name HN ) 5.0 3.2 0.0
assign (resid 47 and name HA ) (resid 47 and name HN ) 4.0 2.2 0.0
assign (resid 47 and name HB ) (resid 47 and name HN ) 4.0 2.2 0.0
assign (resid 47 and name HG# ) (resid 47 and name HN ) 5.0 3.2 0.0
assign (resid 47 and name HA ) (resid 48 and name HN ) 4.0 2.2 0.0
assign (resid 47 and name HB ) (resid 48 and name HN ) 4.0 2.2 0.0
assign (resid 47 and name HG# ) (resid 48 and name HN ) 4.0 2.2 0.0
assign (resid 48 and name HA ) (resid 48 and name HB# ) 4.0 2.2 0.0
assign (resid 48 and name HA ) (resid 48 and name HN ) 4.0 2.2 0.0
assign (resid 48 and name HB# ) (resid 48 and name HN ) 4.0 2.2 0.0
assign (resid 49 and name HA ) (resid 49 and name HB# ) 5.0 3.2 0.0
assign (resid 49 and name HA ) (resid 50 and name HN ) 4.0 2.2 0.0
assign (resid 49 and name HB# ) (resid 50 and name HN ) 4.0 2.2 0.0
assign (resid 49 and name HB# ) (resid 50 and name HN ) 4.0 2.2 0.0
assign (resid 50 and name HA ) (resid 50 and name HB# ) 4.0 2.2 0.0
assign (resid 50 and name HA ) (resid 50 and name HB# ) 4.0 2.2 0.0
assign (resid 50 and name HA ) (resid 50 and name HN ) 3.0 1.2 0.0
assign (resid 50 and name HB# ) (resid 50 and name HN ) 4.0 2.2 0.0
assign (resid 50 and name HB# ) (resid 50 and name HN ) 4.0 2.2 0.0
assign (resid 50 and name HA ) (resid 51 and name HN ) 5.0 3.2 0.0
assign (resid 50 and name HN ) (resid 51 and name HN ) 5.0 3.2 0.0
assign (resid 51 and name HA ) (resid 51 and name HN ) 5.0 3.2 0.0
assign (resid 51 and name HB# ) (resid 51 and name HN ) 5.0 3.2 0.0
assign (resid 51 and name HG# ) (resid 51 and name HN ) 5.0 3.2 0.0
assign (resid 51 and name HA ) (resid 52 and name HN ) 4.0 2.2 0.0
assign (resid 52 and name HA ) (resid 52 and name HN ) 3.0 1.2 0.0
assign (resid 52 and name HB# ) (resid 52 and name HN ) 4.0 2.2 0.0
assign (resid 52 and name HG# ) (resid 52 and name HN ) 5.0 3.2 0.0
assign (resid 52 and name HG# ) (resid 52 and name HN ) 5.0 3.2 0.0
assign (resid 55 and name HG# ) (resid 52 and name HN ) 4.0 2.2 0.0
assign (resid 53 and name HA ) (resid 53 and name HB# ) 4.0 2.2 0.0
assign (resid 53 and name HA ) (resid 54 and name HN ) 5.0 3.2 0.0
assign (resid 54 and name HA ) (resid 54 and name HB# ) 4.0 2.2 0.0
assign (resid 54 and name HA ) (resid 54 and name HB# ) 5.0 3.2 0.0
assign (resid 54 and name HB1 ) (resid 54 and name HB2 ) 5.0 3.2 0.0
assign (resid 54 and name HA ) (resid 54 and name HN ) 5.0 3.2 0.0
assign (resid 54 and name HB# ) (resid 54 and name HN ) 5.0 3.2 0.0
assign (resid 54 and name HB# ) (resid 54 and name HN ) 5.0 3.2 0.0
assign (resid 54 and name HE# ) (resid 54 and name HN ) 5.0 3.2 0.0
assign (resid 54 and name HA ) (resid 55 and name HN ) 5.0 3.2 0.0
assign (resid 55 and name HA ) (resid 55 and name HB# ) 5.0 3.2 0.0
assign (resid 55 and name HA ) (resid 55 and name HN ) 4.0 2.2 0.0
assign (resid 55 and name HB# ) (resid 55 and name HN ) 5.0 3.2 0.0
assign (resid 55 and name HG# ) (resid 55 and name HN ) 4.0 2.2 0.0
assign (resid 55 and name HG# ) (resid 55 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HA ) (resid 55 and name HB# ) 5.0 3.2 0.0
assign (resid 51 and name HA ) (resid 56 and name HB# ) 4.0 2.2 0.0
assign (resid 55 and name HA ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 55 and name HG# ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HA ) (resid 56 and name HB# ) 4.0 2.2 0.0
assign (resid 56 and name HA ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HB# ) (resid 56 and name HN ) 4.0 2.2 0.0
assign (resid 56 and name HB# ) (resid 56 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HG# ) (resid 56 and name HN ) 4.0 2.2 0.0
assign (resid 26 and name HB# ) (resid 57 and name HN ) 5.0 3.2 0.0
assign (resid 56 and name HA ) (resid 57 and name HN ) 4.0 2.2 0.0
assign (resid 57 and name HA ) (resid 57 and name HN ) 4.0 2.2 0.0
assign (resid 57 and name HB# ) (resid 57 and name HN ) 4.0 2.2 0.0
assign (resid 57 and name HG# ) (resid 57 and name HN ) 4.0 2.2 0.0
assign (resid 57 and name HG# ) (resid 57 and name HN ) 5.0 3.2 0.0
assign (resid 26 and name HA ) (resid 58 and name HN ) 4.0 2.2 0.0
assign (resid 57 and name HA ) (resid 58 and name HN ) 4.0 2.2 0.0
assign (resid 58 and name HA ) (resid 58 and name HB ) 5.0 3.2 0.0
assign (resid 58 and name HA ) (resid 58 and name HN ) 4.0 2.2 0.0
assign (resid 58 and name HB ) (resid 58 and name HN ) 4.0 2.2 0.0
assign (resid 48 and name HB# ) (resid 59 and name HN ) 5.0 3.2 0.0
assign (resid 58 and name HA ) (resid 59 and name HN ) 4.0 2.2 0.0
assign (resid 59 and name HA ) (resid 59 and name HB# ) 5.0 3.2 0.0
assign (resid 59 and name HA ) (resid 59 and name HB# ) 5.0 3.2 0.0
assign (resid 59 and name HB1 ) (resid 59 and name HB2 ) 4.0 2.2 0.0
assign (resid 59 and name HA ) (resid 59 and name HN ) 4.0 2.2 0.0
assign (resid 59 and name HB# ) (resid 59 and name HN ) 4.0 2.2 0.0
assign (resid 59 and name HB# ) (resid 59 and name HN ) 4.0 2.2 0.0
assign (resid 24 and name HA ) (resid 60 and name HN ) 5.0 3.2 0.0
assign (resid 59 and name HA ) (resid 60 and name HN ) 4.0 2.2 0.0
assign (resid 59 and name HB# ) (resid 60 and name HN ) 4.0 2.2 0.0
assign (resid 59 and name HB# ) (resid 60 and name HN ) 4.0 2.2 0.0
assign (resid 60 and name HB# ) (resid 60 and name HA ) 4.0 2.2 0.0
assign (resid 60 and name HA ) (resid 60 and name HB# ) 4.0 2.2 0.0
assign (resid 60 and name HA ) (resid 60 and name HB# ) 4.0 2.2 0.0
assign (resid 60 and name HB1 ) (resid 60 and name HB2 ) 5.0 3.2 0.0
assign (resid 60 and name HA ) (resid 60 and name HN ) 4.0 2.2 0.0
assign (resid 60 and name HB# ) (resid 60 and name HN ) 4.0 2.2 0.0
assign (resid 60 and name HB# ) (resid 60 and name HN ) 4.0 2.2 0.0
assign (resid 61 and name HN ) (resid 60 and name HN ) 4.0 2.2 0.0
assign (resid 60 and name HA ) (resid 61 and name HN ) 5.0 3.2 0.0
assign (resid 60 and name HB# ) (resid 61 and name HN ) 4.0 2.2 0.0
assign (resid 60 and name HB# ) (resid 61 and name HN ) 4.0 2.2 0.0
assign (resid 61 and name HA ) (resid 61 and name HB# ) 5.0 3.2 0.0
assign (resid 61 and name HB1 ) (resid 61 and name HB2 ) 5.0 3.2 0.0
assign (resid 61 and name HA ) (resid 61 and name HN ) 5.0 3.2 0.0
assign (resid 61 and name HB# ) (resid 61 and name HN ) 5.0 3.2 0.0
assign (resid 61 and name HB# ) (resid 61 and name HN ) 4.0 2.2 0.0
assign (resid 62 and name HN ) (resid 61 and name HN ) 4.0 2.2 0.0
assign (resid 1 and name HD# ) (resid 62 and name HN ) 5.0 3.2 0.0
assign (resid 60 and name HA ) (resid 62 and name HN ) 4.0 2.2 0.0
assign (resid 61 and name HA ) (resid 62 and name HN ) 4.0 2.2 0.0
assign (resid 62 and name HA ) (resid 62 and name HN ) 3.0 1.2 0.0
assign (resid 62 and name HB# ) (resid 62 and name HN ) 4.0 2.2 0.0
assign (resid 62 and name HG# ) (resid 62 and name HN ) 5.0 3.2 0.0
assign (resid 62 and name HA ) (resid 63 and name HN ) 5.0 3.2 0.0
assign (resid 63 and name HA ) (resid 63 and name HB# ) 4.0 2.2 0.0
assign (resid 63 and name HA ) (resid 63 and name HN ) 5.0 3.2 0.0
assign (resid 63 and name HB# ) (resid 63 and name HN ) 5.0 3.2 0.0
assign (resid 4 and name HA ) (resid 64 and name HA ) 5.0 3.2 0.0
assign (resid 4 and name HA ) (resid 64 and name HN ) 5.0 3.2 0.0
assign (resid 25 and name HG# ) (resid 64 and name HA ) 5.0 3.2 0.0
assign (resid 63 and name HA ) (resid 64 and name HN ) 4.0 2.2 0.0
assign (resid 63 and name HB# ) (resid 64 and name HN ) 4.0 2.2 0.0
assign (resid 64 and name HB# ) (resid 64 and name HA ) 4.0 2.2 0.0
assign (resid 64 and name HA ) (resid 64 and name HN ) 5.0 3.2 0.0
assign (resid 64 and name HB# ) (resid 64 and name HN ) 4.0 2.2 0.0
assign (resid 64 and name HG# ) (resid 64 and name HN ) 5.0 3.2 0.0
assign (resid 65 and name HN ) (resid 64 and name HN ) 4.0 2.2 0.0
assign (resid 25 and name HG# ) (resid 65 and name HB# ) 5.0 3.2 0.0
assign (resid 63 and name HA ) (resid 65 and name HN ) 5.0 3.2 0.0
assign (resid 64 and name HA ) (resid 65 and name HB# ) 5.0 3.2 0.0
assign (resid 64 and name HB# ) (resid 65 and name HB# ) 5.0 3.2 0.0
assign (resid 64 and name HA ) (resid 65 and name HN ) 4.0 2.2 0.0
assign (resid 65 and name HA ) (resid 65 and name HB# ) 4.0 2.2 0.0
assign (resid 65 and name HA ) (resid 65 and name HB# ) 4.0 2.2 0.0
assign (resid 65 and name HB1 ) (resid 65 and name HB2 ) 5.0 3.2 0.0
assign (resid 65 and name HA ) (resid 65 and name HN ) 4.0 2.2 0.0
assign (resid 65 and name HB# ) (resid 65 and name HN ) 4.0 2.2 0.0
assign (resid 65 and name HB# ) (resid 65 and name HN ) 4.0 2.2 0.0
assign (resid 66 and name HA ) (resid 65 and name HB# ) 5.0 3.2 0.0
assign (resid 4 and name HD# ) (resid 66 and name HN ) 5.0 3.2 0.0
assign (resid 64 and name HA ) (resid 66 and name HN ) 4.0 2.2 0.0
assign (resid 65 and name HA ) (resid 66 and name HN ) 4.0 2.2 0.0
assign (resid 65 and name HN ) (resid 66 and name HN ) 4.0 2.2 0.0
assign (resid 66 and name HA ) (resid 66 and name HB# ) 4.0 2.2 0.0
assign (resid 66 and name HA ) (resid 66 and name HN ) 4.0 2.2 0.0
assign (resid 66 and name HB# ) (resid 66 and name HN ) 4.0 2.2 0.0
assign (resid 39 and name HG# ) (resid 68 and name HD# ) 5.0 3.2 0.0
assign (resid 39 and name HG# ) (resid 68 and name HN ) 4.0 2.2 0.0
assign (resid 66 and name HB# ) (resid 68 and name HN ) 4.0 2.2 0.0
assign (resid 67 and name HA ) (resid 68 and name HN ) 4.0 2.2 0.0
assign (resid 68 and name HA ) (resid 68 and name HB# ) 4.0 2.2 0.0
assign (resid 68 and name HA ) (resid 68 and name HB# ) 4.0 2.2 0.0
assign (resid 68 and name HB1 ) (resid 68 and name HB2 ) 5.0 3.2 0.0
assign (resid 68 and name HA ) (resid 68 and name HN ) 5.0 3.2 0.0
assign (resid 68 and name HB# ) (resid 68 and name HN ) 4.0 2.2 0.0
assign (resid 68 and name HB# ) (resid 68 and name HN ) 4.0 2.2 0.0
assign (resid 69 and name HA ) (resid 70 and name HN ) 4.0 2.2 0.0
assign (resid 70 and name HA ) (resid 70 and name HN ) 4.0 2.2 0.0
assign (resid 70 and name HA ) (resid 71 and name HN ) 5.0 3.2 0.0
assign (resid 71 and name HA ) (resid 71 and name HN ) 5.0 3.2 0.0
assign (resid 71 and name HB# ) (resid 71 and name HN ) 5.0 3.2 0.0
assign (resid 71 and name HG# ) (resid 71 and name HN ) 5.0 3.2 0.0
assign (resid 71 and name HA ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 72 and name HA ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 72 and name HB# ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 72 and name HG# ) (resid 72 and name HN ) 5.0 3.2 0.0
assign (resid 74 and name HA# ) (resid 74 and name HN ) 4.0 2.2 0.0

  Entry H atom name         Submitted Coord H atom name
    1   1H    ILE   1          1H        ILE   1  -2.864  12.759  -2.268
    2   2H    ILE   1          2H        ILE   1  -2.152  14.253  -2.347
    3   3H    ILE   1          3H        ILE   1  -2.406  13.353  -3.716
    4    HA   ILE   1           HA       ILE   1  -0.944  11.717  -3.243
    5    HB   ILE   1           HB       ILE   1  -0.125  13.735  -4.316
    6   1HG1  ILE   1          1HG1      ILE   1   1.744  12.748  -4.808
    7   2HG1  ILE   1          2HG1      ILE   1   2.541  13.326  -3.390
    8   1HG2  ILE   1          1HG2      ILE   1  -0.317  15.504  -2.649
    9   2HG2  ILE   1          2HG2      ILE   1   0.971  14.778  -1.665
   10   3HG2  ILE   1          3HG2      ILE   1   1.336  15.427  -3.269
   11   1HD1  ILE   1          1HD1      ILE   1   1.173  10.561  -3.679
   12   2HD1  ILE   1          2HD1      ILE   1   1.864  11.185  -2.146
   13   3HD1  ILE   1          3HD1      ILE   1   2.904  10.961  -3.552
   14    H    VAL   2           H        VAL   2  -2.124  10.921  -1.249
   15    HA   VAL   2           HA       VAL   2  -0.387  11.118   1.254
   16    HB   VAL   2           HB       VAL   2  -2.316  11.510   2.728
   17   1HG1  VAL   2          1HG1      VAL   2  -0.956  13.487   1.946
   18   2HG1  VAL   2          2HG1      VAL   2  -2.596  13.922   2.383
   19   3HG1  VAL   2          3HG1      VAL   2  -2.138  13.807   0.659
   20   1HG2  VAL   2          1HG2      VAL   2  -4.239  10.645   1.418
   21   2HG2  VAL   2          2HG2      VAL   2  -4.117  12.041   0.320
   22   3HG2  VAL   2          3HG2      VAL   2  -4.519  12.277   2.037
   23    H    CYS   3           H        CYS   3  -2.672   9.619   2.669
   24    HA   CYS   3           HA       CYS   3  -1.634   6.866   2.127
   25   1HB   CYS   3          1HB       CYS   3  -3.767   7.825   4.129
   26   2HB   CYS   3          2HB       CYS   3  -3.000   6.232   4.075
   27    H    HIS   4           H        HIS   4  -5.029   6.912   2.803
   28    HA   HIS   4           HA       HIS   4  -5.525   5.352   0.303
   29   1HB   HIS   4          1HB       HIS   4  -7.427   5.975   2.625
   30   2HB   HIS   4          2HB       HIS   4  -7.877   5.096   1.184
   31    HD1  HIS   4           HD1      HIS   4  -5.274   4.618   4.117
   32    HD2  HIS   4           HD2      HIS   4  -7.909   2.590   1.421
   33    HE1  HIS   4           HE1      HIS   4  -5.526   2.149   4.798
   34    HE2  HIS   4           HE2      HIS   4  -7.112   0.848   3.247
   35    H    THR   5           H        THR   5  -5.896   6.425  -1.462
   36    HA   THR   5           HA       THR   5  -7.760   8.822  -1.614
   37    HB   THR   5           HB       THR   5  -5.846   7.546  -3.585
   38    HG1  THR   5           HG1      THR   5  -5.121   8.994  -2.026
   39   1HG2  THR   5          1HG2      THR   5  -8.222   8.949  -4.493
   40   2HG2  THR   5          2HG2      THR   5  -6.881   8.279  -5.422
   41   3HG2  THR   5          3HG2      THR   5  -6.810   9.931  -4.829
   42    H    THR   6           H        THR   6  -7.831   6.371  -4.104
   43    HA   THR   6           HA       THR   6  -9.669   4.954  -4.772
   44    HB   THR   6           HB       THR   6 -11.571   6.401  -2.867
   45    HG1  THR   6           HG1      THR   6 -10.238   4.990  -1.815
   46   1HG2  THR   6          1HG2      THR   6 -12.262   4.013  -4.639
   47   2HG2  THR   6          2HG2      THR   6 -13.258   4.814  -3.411
   48   3HG2  THR   6          3HG2      THR   6 -12.828   5.688  -4.871
   49    H    ALA   7           H        ALA   7  -8.705   6.297  -6.449
   50    HA   ALA   7           HA       ALA   7  -8.989   7.240  -8.489
   51   1HB   ALA   7          1HB       ALA   7 -10.601   5.375  -8.474
   52   2HB   ALA   7          2HB       ALA   7 -11.932   6.483  -8.082
   53   3HB   ALA   7          3HB       ALA   7 -11.061   6.652  -9.622
   54    H    THR   8           H        THR   8 -11.626   8.836  -6.705
   55    HA   THR   8           HA       THR   8 -11.850  10.844  -8.959
   56    HB   THR   8           HB       THR   8 -13.653   9.288  -8.678
   57    HG1  THR   8           HG1      THR   8 -13.538   8.949  -6.491
   58   1HG2  THR   8          1HG2      THR   8 -14.925  11.878  -7.736
   59   2HG2  THR   8          2HG2      THR   8 -15.484  10.766  -8.990
   60   3HG2  THR   8          3HG2      THR   8 -14.094  11.851  -9.314
   61    H    SER   9           H        SER   9 -13.311  11.744  -5.837
   62    HA   SER   9           HA       SER   9 -11.737  14.313  -6.271
   63   1HB   SER   9          1HB       SER   9 -14.074  14.056  -7.437
   64   2HB   SER   9          2HB       SER   9 -14.765  14.391  -5.856
   65    HG   SER   9           HG       SER   9 -14.332  16.217  -7.202
   66    HA   PRO  10           HA       PRO  10 -13.414  15.350  -1.759
   67   1HB   PRO  10          1HB       PRO  10 -13.955  12.659  -0.478
   68   2HB   PRO  10          2HB       PRO  10 -14.906  14.144  -0.397
   69   1HG   PRO  10          1HG       PRO  10 -15.663  11.931  -1.883
   70   2HG   PRO  10          2HG       PRO  10 -16.073  13.591  -2.382
   71   1HD   PRO  10          1HD       PRO  10 -13.833  11.785  -3.440
   72   2HD   PRO  10          2HD       PRO  10 -14.944  12.846  -4.340
   73    H    ILE  11           H        ILE  11 -11.985  12.249  -2.055
   74    HA   ILE  11           HA       ILE  11  -9.942  12.223   0.054
   75    HB   ILE  11           HB       ILE  11  -9.251  10.180  -1.291
   76   1HG1  ILE  11          1HG1      ILE  11 -10.595   9.170  -3.041
   77   2HG1  ILE  11          2HG1      ILE  11 -11.789  10.421  -3.009
   78   1HG2  ILE  11          1HG2      ILE  11 -10.689   9.856   0.599
   79   2HG2  ILE  11          2HG2      ILE  11 -11.308   8.816  -0.695
   80   3HG2  ILE  11          3HG2      ILE  11 -12.147  10.331  -0.317
   81   1HD1  ILE  11          1HD1      ILE  11 -10.074  10.414  -4.989
   82   2HD1  ILE  11          2HD1      ILE  11 -10.396  11.991  -4.219
   83   3HD1  ILE  11          3HD1      ILE  11  -8.899  11.102  -3.847
   84    H    SER  12           H        SER  12  -7.612  11.469  -0.992
   85    HA   SER  12           HA       SER  12  -5.525  12.404  -1.513
   86   1HB   SER  12          1HB       SER  12  -6.899  14.050  -3.708
   87   2HB   SER  12          2HB       SER  12  -5.156  13.815  -3.490
   88    HG   SER  12           HG       SER  12  -7.126  11.950  -4.200
   89    H    ALA  13           H        ALA  13  -6.189  13.272   0.710
   90    HA   ALA  13           HA       ALA  13  -6.202  16.331   0.845
   91   1HB   ALA  13          1HB       ALA  13  -8.559  15.507   0.518
   92   2HB   ALA  13          2HB       ALA  13  -8.315  16.338   2.069
   93   3HB   ALA  13          3HB       ALA  13  -8.424  14.558   2.018
   94    H    VAL  14           H        VAL  14  -7.144  14.539   3.652
   95    HA   VAL  14           HA       VAL  14  -4.414  15.192   4.917
   96    HB   VAL  14           HB       VAL  14  -7.138  15.690   6.258
   97   1HG1  VAL  14          1HG1      VAL  14  -5.264  15.249   7.880
   98   2HG1  VAL  14          2HG1      VAL  14  -4.296  16.541   7.132
   99   3HG1  VAL  14          3HG1      VAL  14  -5.826  16.921   7.980
  100   1HG2  VAL  14          1HG2      VAL  14  -6.661  18.154   6.009
  101   2HG2  VAL  14          2HG2      VAL  14  -5.282  17.767   4.936
  102   3HG2  VAL  14          3HG2      VAL  14  -6.947  17.354   4.460
  103    H    THR  15           H        THR  15  -3.527  13.513   5.790
  104    HA   THR  15           HA       THR  15  -5.029  11.627   7.539
  105    HB   THR  15           HB       THR  15  -3.726   9.550   6.629
  106    HG1  THR  15           HG1      THR  15  -3.932  11.075   4.266
  107   1HG2  THR  15          1HG2      THR  15  -5.554   8.872   5.088
  108   2HG2  THR  15          2HG2      THR  15  -6.180  10.533   5.056
  109   3HG2  THR  15          3HG2      THR  15  -6.198   9.598   6.575
  110    H    CYS  16           H        CYS  16  -1.695  11.782   6.146
  111    HA   CYS  16           HA       CYS  16  -0.640  12.116   9.011
  112   1HB   CYS  16          1HB       CYS  16  -0.116   9.905   7.117
  113   2HB   CYS  16          2HB       CYS  16   1.374  10.780   7.394
  114    HA   PRO  17           HA       PRO  17   1.678  15.745   7.970
  115   1HB   PRO  17          1HB       PRO  17   4.437  14.450   8.079
  116   2HB   PRO  17          2HB       PRO  17   3.814  15.840   8.999
  117   1HG   PRO  17          1HG       PRO  17   4.046  13.453  10.228
  118   2HG   PRO  17          2HG       PRO  17   2.585  14.437  10.511
  119   1HD   PRO  17          1HD       PRO  17   2.917  12.062   8.601
  120   2HD   PRO  17          2HD       PRO  17   1.604  12.394   9.771
  121    HA   PRO  18           HA       PRO  18   2.822  16.276   3.656
  122   1HB   PRO  18          1HB       PRO  18   4.692  18.259   3.366
  123   2HB   PRO  18          2HB       PRO  18   3.142  18.509   4.181
  124   1HG   PRO  18          1HG       PRO  18   5.858  17.964   5.477
  125   2HG   PRO  18          2HG       PRO  18   4.689  19.236   5.895
  126   1HD   PRO  18          1HD       PRO  18   4.878  16.795   7.228
  127   2HD   PRO  18          2HD       PRO  18   3.336  17.704   7.139
  128    H    GLY  19           H        GLY  19   4.004  15.862   1.796
  129   1HA   GLY  19          1HA       GLY  19   6.458  15.511   0.913
  130   2HA   GLY  19          2HA       GLY  19   6.587  14.201   2.072
  131    H    GLU  20           H        GLU  20   6.757  12.503   0.800
  132    HA   GLU  20           HA       GLU  20   4.972  11.968  -1.616
  133   1HB   GLU  20          1HB       GLU  20   7.308  10.341  -0.415
  134   2HB   GLU  20          2HB       GLU  20   6.410   9.896  -1.854
  135   1HG   GLU  20          1HG       GLU  20   7.178  11.926  -3.080
  136   2HG   GLU  20          2HG       GLU  20   8.129  12.433  -1.684
  137    H    ASN  21           H        ASN  21   4.679   9.255  -1.427
  138    HA   ASN  21           HA       ASN  21   3.139   7.647  -0.485
  139   1HB   ASN  21          1HB       ASN  21   5.330   7.237   1.529
  140   2HB   ASN  21          2HB       ASN  21   4.483   6.114   0.508
  141   1HD2  ASN  21          1HD2      ASN  21   7.333   6.474   1.074
  142   2HD2  ASN  21          2HD2      ASN  21   8.062   6.441  -0.609
  143    H    LEU  22           H        LEU  22   4.483   8.878   2.535
  144    HA   LEU  22           HA       LEU  22   3.598   9.276   4.618
  145   1HB   LEU  22          1HB       LEU  22   0.748   9.475   3.567
  146   2HB   LEU  22          2HB       LEU  22   1.374   9.986   5.128
  147    HG   LEU  22           HG       LEU  22   1.900  11.231   2.384
  148   1HD1  LEU  22          1HD1      LEU  22  -0.253  11.827   3.480
  149   2HD1  LEU  22          2HD1      LEU  22   0.820  13.229   3.336
  150   3HD1  LEU  22          3HD1      LEU  22   0.616  12.412   4.909
  151   1HD2  LEU  22          1HD2      LEU  22   3.238  12.140   5.016
  152   2HD2  LEU  22          2HD2      LEU  22   3.342  12.965   3.433
  153   3HD2  LEU  22          3HD2      LEU  22   4.088  11.385   3.641
  154    H    CYS  23           H        CYS  23   0.666   7.464   3.958
  155    HA   CYS  23           HA       CYS  23   1.833   5.132   5.524
  156   1HB   CYS  23          1HB       CYS  23  -0.983   4.837   4.452
  157   2HB   CYS  23          2HB       CYS  23  -0.242   4.270   5.937
  158    H    TYR  24           H        TYR  24   3.204   4.233   4.200
  159    HA   TYR  24           HA       TYR  24   3.101   3.806   1.377
  160   1HB   TYR  24          1HB       TYR  24   4.691   1.835   1.813
  161   2HB   TYR  24          2HB       TYR  24   5.138   3.445   2.282
  162    HD1  TYR  24           HD1      TYR  24   2.973   1.183   4.506
  163    HD2  TYR  24           HD2      TYR  24   6.860   2.914   3.817
  164    HE1  TYR  24           HE1      TYR  24   3.699   0.423   6.694
  165    HE2  TYR  24           HE2      TYR  24   7.582   2.105   6.012
  166    HH   TYR  24           HH       TYR  24   7.026   0.993   7.835
  167    H    ARG  25           H        ARG  25   2.436   2.188   0.031
  168    HA   ARG  25           HA       ARG  25   0.468   0.113   1.145
  169   1HB   ARG  25          1HB       ARG  25   0.927   0.498  -1.821
  170   2HB   ARG  25          2HB       ARG  25  -0.352  -0.371  -1.001
  171   1HG   ARG  25          1HG       ARG  25   0.055   2.668  -1.106
  172   2HG   ARG  25          2HG       ARG  25  -1.094   1.773  -1.999
  173   1HD   ARG  25          1HD       ARG  25  -1.469   3.160   0.408
  174   2HD   ARG  25          2HD       ARG  25  -2.671   2.324  -0.515
  175    HE   ARG  25           HE       ARG  25  -1.215   1.322   1.976
  176   1HH1  ARG  25          1HH1      ARG  25  -3.963   0.862  -0.223
  177   2HH1  ARG  25          2HH1      ARG  25  -4.865  -0.076   1.065
  178   1HH2  ARG  25          1HH2      ARG  25  -2.310   0.271   3.372
  179   2HH2  ARG  25          2HH2      ARG  25  -3.982  -0.392   2.981
  180    H    LYS  26           H        LYS  26   2.072  -0.781   2.319
  181    HA   LYS  26           HA       LYS  26   4.339  -2.322   0.995
  182   1HB   LYS  26          1HB       LYS  26   4.910  -1.007   3.008
  183   2HB   LYS  26          2HB       LYS  26   3.610  -1.710   3.953
  184   1HG   LYS  26          1HG       LYS  26   4.729  -3.985   3.855
  185   2HG   LYS  26          2HG       LYS  26   5.981  -3.300   2.846
  186   1HD   LYS  26          1HD       LYS  26   6.907  -3.465   5.012
  187   2HD   LYS  26          2HD       LYS  26   6.618  -1.742   4.792
  188   1HE   LYS  26          1HE       LYS  26   4.514  -1.925   6.218
  189   2HE   LYS  26          2HE       LYS  26   4.764  -3.673   6.374
  190   1HZ   LYS  26          1HZ       LYS  26   6.619  -1.553   7.366
  191   2HZ   LYS  26          2HZ       LYS  26   6.916  -3.172   7.460
  192   3HZ   LYS  26          3HZ       LYS  26   5.645  -2.520   8.287
  193    H    MET  27           H        MET  27   3.863  -4.393   0.450
  194    HA   MET  27           HA       MET  27   1.329  -5.675   0.780
  195   1HB   MET  27          1HB       MET  27   3.303  -5.927  -0.997
  196   2HB   MET  27          2HB       MET  27   3.969  -7.086   0.139
  197   1HG   MET  27          1HG       MET  27   1.479  -8.201  -0.260
  198   2HG   MET  27          2HG       MET  27   1.698  -7.311  -1.786
  199   1HE   MET  27          1HE       MET  27   3.191 -10.404  -3.446
  200   2HE   MET  27          2HE       MET  27   1.582 -10.013  -2.762
  201   3HE   MET  27          3HE       MET  27   2.483  -8.782  -3.702
  202    H    TRP  28           H        TRP  28   2.678  -8.470   1.348
  203    HA   TRP  28           HA       TRP  28   3.454  -9.844   2.916
  204   1HB   TRP  28          1HB       TRP  28   5.215  -8.104   2.593
  205   2HB   TRP  28          2HB       TRP  28   4.743  -7.318   4.087
  206    HD1  TRP  28           HD1      TRP  28   6.500  -7.873   5.942
  207    HE1  TRP  28           HE1      TRP  28   8.124  -9.860   6.603
  208    HE3  TRP  28           HE3      TRP  28   5.083 -11.079   2.220
  209    HZ2  TRP  28           HZ2      TRP  28   8.424 -12.548   5.643
  210    HZ3  TRP  28           HZ3      TRP  28   5.932 -13.395   2.252
  211    HH2  TRP  28           HH2      TRP  28   7.587 -14.109   3.934
  212    H    CYS  29           H        CYS  29   4.059  -9.198   5.710
  213    HA   CYS  29           HA       CYS  29   1.536 -10.247   6.971
  214   1HB   CYS  29          1HB       CYS  29   2.438 -11.985   5.149
  215   2HB   CYS  29          2HB       CYS  29   3.753 -12.301   6.290
  216    H    ASP  30           H        ASP  30   5.076 -10.209   7.108
  217    HA   ASP  30           HA       ASP  30   6.622 -10.079   8.810
  218   1HB   ASP  30          1HB       ASP  30   5.182  -8.073   9.513
  219   2HB   ASP  30          2HB       ASP  30   4.465  -9.064  10.762
  220    H    ALA  31           H        ALA  31   4.398 -11.048  11.361
  221    HA   ALA  31           HA       ALA  31   5.625 -13.827  11.327
  222   1HB   ALA  31          1HB       ALA  31   5.867 -12.650  13.445
  223   2HB   ALA  31          2HB       ALA  31   4.850 -14.079  13.648
  224   3HB   ALA  31          3HB       ALA  31   4.101 -12.459  13.607
  225    H    PHE  32           H        PHE  32   2.252 -12.504  11.772
  226    HA   PHE  32           HA       PHE  32   1.256 -15.132  10.519
  227   1HB   PHE  32          1HB       PHE  32  -0.097 -13.510  12.764
  228   2HB   PHE  32          2HB       PHE  32  -0.833 -14.859  11.948
  229    HD1  PHE  32           HD1      PHE  32   1.136 -14.028  14.778
  230    HD2  PHE  32           HD2      PHE  32   0.551 -17.155  11.883
  231    HE1  PHE  32           HE1      PHE  32   2.170 -15.649  16.311
  232    HE2  PHE  32           HE2      PHE  32   1.579 -18.770  13.430
  233    HZ   PHE  32           HZ       PHE  32   2.402 -18.021  15.640
  234    H    CYS  33           H        CYS  33  -0.342 -15.190   9.174
  235    HA   CYS  33           HA       CYS  33  -2.101 -12.748   8.694
  236   1HB   CYS  33          1HB       CYS  33  -0.967 -14.416   6.357
  237   2HB   CYS  33          2HB       CYS  33  -2.306 -13.250   6.246
  238    H    SER  34           H        SER  34  -2.242 -15.993   7.239
  239    HA   SER  34           HA       SER  34  -4.124 -17.330   6.884
  240   1HB   SER  34          1HB       SER  34  -4.436 -17.028   9.923
  241   2HB   SER  34          2HB       SER  34  -5.360 -18.172   8.945
  242    HG   SER  34           HG       SER  34  -2.533 -18.003   9.095
  243    H    SER  35           H        SER  35  -4.565 -15.038   5.887
  244    HA   SER  35           HA       SER  35  -7.396 -14.072   6.576
  245   1HB   SER  35          1HB       SER  35  -5.526 -12.715   7.664
  246   2HB   SER  35          2HB       SER  35  -4.856 -12.355   6.071
  247    HG   SER  35           HG       SER  35  -6.699 -11.248   5.561
  248    H    ARG  36           H        ARG  36  -8.293 -12.687   4.855
  249    HA   ARG  36           HA       ARG  36  -7.266 -13.312   2.053
  250   1HB   ARG  36          1HB       ARG  36  -9.782 -14.444   3.206
  251   2HB   ARG  36          2HB       ARG  36 -10.066 -13.636   1.700
  252   1HG   ARG  36          1HG       ARG  36  -8.920 -15.105   0.414
  253   2HG   ARG  36          2HG       ARG  36  -7.604 -15.336   1.526
  254   1HD   ARG  36          1HD       ARG  36 -10.355 -16.651   1.880
  255   2HD   ARG  36          2HD       ARG  36  -8.985 -17.405   1.087
  256    HE   ARG  36           HE       ARG  36  -9.429 -17.275   3.987
  257   1HH1  ARG  36          1HH1      ARG  36  -6.755 -17.209   1.654
  258   2HH1  ARG  36          2HH1      ARG  36  -5.616 -17.934   2.895
  259   1HH2  ARG  36          1HH2      ARG  36  -8.040 -18.088   5.337
  260   2HH2  ARG  36          2HH2      ARG  36  -6.302 -18.399   4.836
  261    H    GLY  37           H        GLY  37  -6.479 -11.322   2.375
  262   1HA   GLY  37          1HA       GLY  37  -6.993  -9.980   0.177
  263   2HA   GLY  37          2HA       GLY  37  -8.187  -9.116   1.146
  264    H    LYS  38           H        LYS  38  -4.235  -8.308   2.292
  265    HA   LYS  38           HA       LYS  38  -4.713 -10.748   0.554
  266   1HB   LYS  38          1HB       LYS  38  -3.618 -10.840   3.429
  267   2HB   LYS  38          2HB       LYS  38  -5.031 -11.662   2.840
  268   1HG   LYS  38          1HG       LYS  38  -2.132 -12.399   2.098
  269   2HG   LYS  38          2HG       LYS  38  -3.101 -13.080   3.373
  270   1HD   LYS  38          1HD       LYS  38  -3.403 -14.706   1.806
  271   2HD   LYS  38          2HD       LYS  38  -4.844 -13.792   1.534
  272   1HE   LYS  38          1HE       LYS  38  -2.449 -13.055  -0.233
  273   2HE   LYS  38          2HE       LYS  38  -3.042 -14.696  -0.409
  274   1HZ   LYS  38          1HZ       LYS  38  -4.235 -13.412  -1.944
  275   2HZ   LYS  38          2HZ       LYS  38  -4.611 -12.221  -0.859
  276   3HZ   LYS  38          3HZ       LYS  38  -5.309 -13.716  -0.742
  277    H    VAL  39           H        VAL  39  -0.959  -9.731   1.479
  278    HA   VAL  39           HA       VAL  39  -0.501  -7.787   0.841
  279    HB   VAL  39           HB       VAL  39  -2.742  -8.077  -0.919
  280   1HG1  VAL  39          1HG1      VAL  39  -3.864  -6.012  -1.209
  281   2HG1  VAL  39          2HG1      VAL  39  -2.809  -5.171  -0.074
  282   3HG1  VAL  39          3HG1      VAL  39  -3.995  -6.379   0.495
  283   1HG2  VAL  39          1HG2      VAL  39  -0.450  -6.088  -1.072
  284   2HG2  VAL  39          2HG2      VAL  39  -1.450  -6.705  -2.411
  285   3HG2  VAL  39          3HG2      VAL  39  -0.452  -7.822  -1.553
  286    H    VAL  40           H        VAL  40  -0.216  -5.897   1.573
  287    HA   VAL  40           HA       VAL  40  -0.092  -4.256   3.025
  288    HB   VAL  40           HB       VAL  40  -1.495  -2.410   2.787
  289   1HG1  VAL  40          1HG1      VAL  40  -1.033  -3.889   0.156
  290   2HG1  VAL  40          2HG1      VAL  40   0.071  -2.836   1.005
  291   3HG1  VAL  40          3HG1      VAL  40  -1.422  -2.147   0.339
  292   1HG2  VAL  40          1HG2      VAL  40  -3.724  -3.053   3.027
  293   2HG2  VAL  40          2HG2      VAL  40  -3.667  -4.310   1.784
  294   3HG2  VAL  40          3HG2      VAL  40  -3.619  -2.584   1.330
  295    H    GLU  41           H        GLU  41   0.280  -3.837   4.956
  296    HA   GLU  41           HA       GLU  41  -2.097  -3.563   6.860
  297   1HB   GLU  41          1HB       GLU  41  -0.248  -4.963   7.830
  298   2HB   GLU  41          2HB       GLU  41   0.877  -3.621   7.622
  299   1HG   GLU  41          1HG       GLU  41  -0.582  -2.220   9.222
  300   2HG   GLU  41          2HG       GLU  41  -1.693  -3.571   9.375
  301    H    LEU  42           H        LEU  42   0.413  -1.380   7.631
  302    HA   LEU  42           HA       LEU  42   0.357   0.715   5.745
  303   1HB   LEU  42          1HB       LEU  42  -1.363   2.377   6.515
  304   2HB   LEU  42          2HB       LEU  42  -1.962   1.000   5.676
  305    HG   LEU  42           HG       LEU  42  -2.371   0.030   8.195
  306   1HD1  LEU  42          1HD1      LEU  42  -3.141   1.818   9.748
  307   2HD1  LEU  42          2HD1      LEU  42  -2.617   3.084   8.603
  308   3HD1  LEU  42          3HD1      LEU  42  -1.417   2.017   9.390
  309   1HD2  LEU  42          1HD2      LEU  42  -4.717   0.709   8.020
  310   2HD2  LEU  42          2HD2      LEU  42  -4.101   0.270   6.420
  311   3HD2  LEU  42          3HD2      LEU  42  -4.308   1.993   6.836
  312    H    GLY  43           H        GLY  43   0.956   2.907   6.656
  313   1HA   GLY  43          1HA       GLY  43   1.945   2.997   9.512
  314   2HA   GLY  43          2HA       GLY  43   3.221   2.844   8.314
  315    H    CYS  44           H        CYS  44   4.014   4.879   9.171
  316    HA   CYS  44           HA       CYS  44   3.055   7.159   7.444
  317   1HB   CYS  44          1HB       CYS  44   3.252   7.622  10.470
  318   2HB   CYS  44          2HB       CYS  44   3.350   8.911   9.259
  319    H    ALA  45           H        ALA  45   4.777   7.449   6.280
  320    HA   ALA  45           HA       ALA  45   7.587   6.921   7.354
  321   1HB   ALA  45          1HB       ALA  45   7.851   5.073   5.772
  322   2HB   ALA  45          2HB       ALA  45   6.347   4.789   6.658
  323   3HB   ALA  45          3HB       ALA  45   6.287   5.415   4.993
  324    H    ALA  46           H        ALA  46   6.084   7.481   4.088
  325    HA   ALA  46           HA       ALA  46   6.803   8.713   2.266
  326   1HB   ALA  46          1HB       ALA  46   6.415  10.648   3.817
  327   2HB   ALA  46          2HB       ALA  46   7.570  10.982   2.514
  328   3HB   ALA  46          3HB       ALA  46   8.158  10.685   4.166
  329    H    THR  47           H        THR  47   8.692   6.542   3.201
  330    HA   THR  47           HA       THR  47  11.088   7.384   1.515
  331    HB   THR  47           HB       THR  47  11.562   7.839   3.886
  332    HG1  THR  47           HG1      THR  47  13.212   7.408   2.534
  333   1HG2  THR  47          1HG2      THR  47  10.341   5.913   5.018
  334   2HG2  THR  47          2HG2      THR  47  12.035   6.104   5.536
  335   3HG2  THR  47          3HG2      THR  47  11.596   4.801   4.406
  336    H    CYS  48           H        CYS  48   9.457   4.440   2.761
  337    HA   CYS  48           HA       CYS  48   9.626   2.227   2.237
  338   1HB   CYS  48          1HB       CYS  48  10.225   1.269   0.045
  339   2HB   CYS  48          2HB       CYS  48   8.880   2.391   0.092
  340    HA   PRO  49           HA       PRO  49  14.086   1.958   3.413
  341   1HB   PRO  49          1HB       PRO  49  13.886   1.329   6.051
  342   2HB   PRO  49          2HB       PRO  49  13.360   2.896   5.418
  343   1HG   PRO  49          1HG       PRO  49  11.615   0.458   6.054
  344   2HG   PRO  49          2HG       PRO  49  11.353   2.147   6.555
  345   1HD   PRO  49          1HD       PRO  49  10.160   0.964   4.280
  346   2HD   PRO  49          2HD       PRO  49  10.432   2.720   4.461
  347    H    SER  50           H        SER  50  11.919  -0.881   3.681
  348    HA   SER  50           HA       SER  50  14.323  -2.668   4.403
  349   1HB   SER  50          1HB       SER  50  11.331  -3.203   4.869
  350   2HB   SER  50          2HB       SER  50  12.681  -4.214   5.397
  351    HG   SER  50           HG       SER  50  11.690  -2.525   6.849
  352    H    LYS  51           H        LYS  51  11.788  -4.523   3.217
  353    HA   LYS  51           HA       LYS  51  11.060  -5.343   1.154
  354   1HB   LYS  51          1HB       LYS  51  10.170  -3.063   1.534
  355   2HB   LYS  51          2HB       LYS  51  11.487  -2.350   0.646
  356   1HG   LYS  51          1HG       LYS  51   9.900  -4.409  -0.908
  357   2HG   LYS  51          2HG       LYS  51   8.964  -3.033  -0.354
  358   1HD   LYS  51          1HD       LYS  51   9.714  -1.803  -2.051
  359   2HD   LYS  51          2HD       LYS  51  11.356  -1.842  -1.519
  360   1HE   LYS  51          1HE       LYS  51  11.457  -2.709  -3.772
  361   2HE   LYS  51          2HE       LYS  51  11.610  -4.132  -2.729
  362   1HZ   LYS  51          1HZ       LYS  51   8.988  -3.972  -3.041
  363   2HZ   LYS  51          2HZ       LYS  51   9.977  -4.883  -3.980
  364   3HZ   LYS  51          3HZ       LYS  51   9.433  -3.336  -4.476
  365    H    LYS  52           H        LYS  52  12.434  -6.832   0.159
  366    HA   LYS  52           HA       LYS  52  13.435  -5.832  -2.404
  367   1HB   LYS  52          1HB       LYS  52  15.743  -7.485  -1.661
  368   2HB   LYS  52          2HB       LYS  52  15.605  -5.966  -2.555
  369   1HG   LYS  52          1HG       LYS  52  15.619  -4.688  -0.442
  370   2HG   LYS  52          2HG       LYS  52  15.554  -6.127   0.530
  371   1HD   LYS  52          1HD       LYS  52  17.767  -6.786  -0.078
  372   2HD   LYS  52          2HD       LYS  52  17.925  -5.604  -1.339
  373   1HE   LYS  52          1HE       LYS  52  17.477  -4.887   1.621
  374   2HE   LYS  52          2HE       LYS  52  19.130  -5.103   0.973
  375   1HZ   LYS  52          1HZ       LYS  52  18.708  -3.346  -0.609
  376   2HZ   LYS  52          2HZ       LYS  52  18.470  -2.773   0.873
  377   3HZ   LYS  52          3HZ       LYS  52  17.149  -3.097  -0.054
  378    HA   PRO  53           HA       PRO  53  13.523 -10.188  -3.631
  379   1HB   PRO  53          1HB       PRO  53  13.698 -12.459  -1.911
  380   2HB   PRO  53          2HB       PRO  53  14.990 -11.595  -2.748
  381   1HG   PRO  53          1HG       PRO  53  14.448 -11.612   0.124
  382   2HG   PRO  53          2HG       PRO  53  15.793 -10.876  -0.764
  383   1HD   PRO  53          1HD       PRO  53  13.378  -9.541   0.355
  384   2HD   PRO  53          2HD       PRO  53  14.881  -8.799  -0.205
  385    H    TYR  54           H        TYR  54  11.482 -10.919  -0.738
  386    HA   TYR  54           HA       TYR  54  10.363 -13.085  -2.216
  387   1HB   TYR  54          1HB       TYR  54   8.790 -12.551   0.259
  388   2HB   TYR  54          2HB       TYR  54   9.406 -13.978  -0.444
  389    HD1  TYR  54           HD1      TYR  54  11.429 -10.952   0.902
  390    HD2  TYR  54           HD2      TYR  54  10.270 -15.070   1.380
  391    HE1  TYR  54           HE1      TYR  54  12.872 -11.120   2.824
  392    HE2  TYR  54           HE2      TYR  54  11.680 -15.216   3.378
  393    HH   TYR  54           HH       TYR  54  13.539 -12.404   4.542
  394    H    GLU  55           H        GLU  55   6.944 -10.792  -2.317
  395    HA   GLU  55           HA       GLU  55   9.269  -9.183  -1.956
  396   1HB   GLU  55          1HB       GLU  55   7.845  -9.364   0.813
  397   2HB   GLU  55          2HB       GLU  55   9.083 -10.482   0.429
  398   1HG   GLU  55          1HG       GLU  55  10.719  -8.595  -0.046
  399   2HG   GLU  55          2HG       GLU  55   9.513  -7.422   0.444
  400    H    GLU  56           H        GLU  56   8.597  -6.983  -1.063
  401    HA   GLU  56           HA       GLU  56   5.658  -6.549  -0.770
  402   1HB   GLU  56          1HB       GLU  56   8.066  -4.905   0.125
  403   2HB   GLU  56          2HB       GLU  56   6.412  -4.358   0.393
  404   1HG   GLU  56          1HG       GLU  56   5.901  -6.117   1.870
  405   2HG   GLU  56          2HG       GLU  56   7.282  -7.101   1.391
  406    H    VAL  57           H        VAL  57   4.530  -4.631  -1.288
  407    HA   VAL  57           HA       VAL  57   5.485  -3.068  -3.708
  408    HB   VAL  57           HB       VAL  57   3.402  -3.778  -4.195
  409   1HG1  VAL  57          1HG1      VAL  57   1.306  -2.913  -2.623
  410   2HG1  VAL  57          2HG1      VAL  57   2.470  -3.388  -1.383
  411   3HG1  VAL  57          3HG1      VAL  57   2.001  -4.536  -2.600
  412   1HG2  VAL  57          1HG2      VAL  57   2.824  -0.889  -3.393
  413   2HG2  VAL  57          2HG2      VAL  57   3.871  -1.367  -4.739
  414   3HG2  VAL  57          3HG2      VAL  57   2.148  -1.830  -4.731
  415    H    THR  58           H        THR  58   4.754  -0.687  -3.310
  416    HA   THR  58           HA       THR  58   7.295  -0.042  -1.768
  417    HB   THR  58           HB       THR  58   7.402   1.449  -4.144
  418    HG1  THR  58           HG1      THR  58   6.730   0.169  -5.806
  419   1HG2  THR  58          1HG2      THR  58   8.883  -0.224  -5.098
  420   2HG2  THR  58          2HG2      THR  58   9.220  -0.004  -3.373
  421   3HG2  THR  58          3HG2      THR  58   8.325  -1.447  -3.918
  422    H    CYS  59           H        CYS  59   7.934   2.103  -1.923
  423    HA   CYS  59           HA       CYS  59   6.604   4.504  -1.341
  424   1HB   CYS  59          1HB       CYS  59   8.283   4.997  -3.688
  425   2HB   CYS  59          2HB       CYS  59   8.639   5.322  -2.013
  426    H    CYS  60           H        CYS  60   4.817   5.378  -2.066
  427    HA   CYS  60           HA       CYS  60   3.483   4.722  -4.668
  428   1HB   CYS  60          1HB       CYS  60   2.823   6.701  -2.388
  429   2HB   CYS  60          2HB       CYS  60   1.979   6.773  -3.922
  430    H    SER  61           H        SER  61   3.979   5.683  -6.501
  431    HA   SER  61           HA       SER  61   5.263   8.404  -6.746
  432   1HB   SER  61          1HB       SER  61   5.572   6.470  -8.463
  433   2HB   SER  61          2HB       SER  61   3.928   6.809  -9.015
  434    HG   SER  61           HG       SER  61   4.704   9.067  -9.171
  435    H    THR  62           H        THR  62   2.123   7.536  -5.821
  436    HA   THR  62           HA       THR  62   0.792   9.972  -6.852
  437    HB   THR  62           HB       THR  62   0.973   8.591  -8.959
  438    HG1  THR  62           HG1      THR  62  -1.152   8.877  -9.528
  439   1HG2  THR  62          1HG2      THR  62   0.644   6.246  -8.046
  440   2HG2  THR  62          2HG2      THR  62  -1.066   6.663  -7.685
  441   3HG2  THR  62          3HG2      THR  62  -0.480   6.639  -9.364
  442    H    ASP  63           H        ASP  63  -1.344  10.145  -6.380
  443    HA   ASP  63           HA       ASP  63  -2.535   9.592  -3.931
  444   1HB   ASP  63          1HB       ASP  63  -4.165   9.664  -6.548
  445   2HB   ASP  63          2HB       ASP  63  -4.649  10.209  -4.965
  446    H    LYS  64           H        LYS  64  -2.704   7.688  -2.989
  447    HA   LYS  64           HA       LYS  64  -3.217   5.607  -2.391
  448   1HB   LYS  64          1HB       LYS  64  -5.411   5.597  -4.197
  449   2HB   LYS  64          2HB       LYS  64  -4.515   4.192  -4.653
  450   1HG   LYS  64          1HG       LYS  64  -4.458   3.497  -2.133
  451   2HG   LYS  64          2HG       LYS  64  -5.486   4.862  -1.817
  452   1HD   LYS  64          1HD       LYS  64  -6.936   3.547  -3.860
  453   2HD   LYS  64          2HD       LYS  64  -6.105   2.218  -3.059
  454   1HE   LYS  64          1HE       LYS  64  -7.087   3.028  -0.810
  455   2HE   LYS  64          2HE       LYS  64  -8.042   4.208  -1.715
  456   1HZ   LYS  64          1HZ       LYS  64  -8.855   2.168  -3.048
  457   2HZ   LYS  64          2HZ       LYS  64  -9.394   2.308  -1.495
  458   3HZ   LYS  64          3HZ       LYS  64  -8.189   1.240  -1.869
  459    H    CYS  65           H        CYS  65  -2.267   5.447  -5.828
  460    HA   CYS  65           HA       CYS  65  -0.889   4.127  -6.977
  461   1HB   CYS  65          1HB       CYS  65   1.243   3.400  -6.462
  462   2HB   CYS  65          2HB       CYS  65   1.023   5.010  -5.808
  463    H    ASN  66           H        ASN  66  -0.657   1.984  -4.118
  464    HA   ASN  66           HA       ASN  66  -2.103   0.572  -3.340
  465   1HB   ASN  66          1HB       ASN  66  -4.298   0.750  -3.400
  466   2HB   ASN  66          2HB       ASN  66  -3.712   2.255  -3.947
  467   1HD2  ASN  66          1HD2      ASN  66  -6.136   0.101  -4.446
  468   2HD2  ASN  66          2HD2      ASN  66  -6.568   0.569  -6.151
  469    HA   PRO  67           HA       PRO  67  -0.914  -3.119  -4.139
  470   1HB   PRO  67          1HB       PRO  67  -2.185  -4.740  -2.509
  471   2HB   PRO  67          2HB       PRO  67  -1.482  -3.231  -2.024
  472   1HG   PRO  67          1HG       PRO  67  -4.443  -3.693  -2.664
  473   2HG   PRO  67          2HG       PRO  67  -3.769  -2.968  -1.183
  474   1HD   PRO  67          1HD       PRO  67  -4.585  -1.416  -3.296
  475   2HD   PRO  67          2HD       PRO  67  -3.211  -0.961  -2.264
  476    H    HIS  68           H        HIS  68  -3.032  -5.509  -6.592
  477    HA   HIS  68           HA       HIS  68  -4.848  -6.248  -5.714
  478   1HB   HIS  68          1HB       HIS  68  -3.371  -6.206  -3.168
  479   2HB   HIS  68          2HB       HIS  68  -4.934  -6.939  -3.254
  480    HD1  HIS  68           HD1      HIS  68  -1.456  -7.319  -5.065
  481    HD2  HIS  68           HD2      HIS  68  -4.724  -9.504  -3.376
  482    HE1  HIS  68           HE1      HIS  68  -0.965  -9.840  -5.117
  483    HE2  HIS  68           HE2      HIS  68  -2.884 -11.254  -4.173
  484    HA   PRO  69           HA       PRO  69  -8.367  -4.238  -5.200
  485   1HB   PRO  69          1HB       PRO  69  -8.721  -2.657  -7.392
  486   2HB   PRO  69          2HB       PRO  69  -8.298  -1.981  -5.812
  487   1HG   PRO  69          1HG       PRO  69  -6.442  -2.497  -8.172
  488   2HG   PRO  69          2HG       PRO  69  -6.511  -1.077  -7.165
  489   1HD   PRO  69          1HD       PRO  69  -4.696  -3.219  -6.847
  490   2HD   PRO  69          2HD       PRO  69  -5.112  -2.112  -5.506
  491    H    LYS  70           H        LYS  70  -6.687  -4.196  -8.318
  492    HA   LYS  70           HA       LYS  70  -6.200  -5.717  -9.974
  493   1HB   LYS  70          1HB       LYS  70  -4.608  -5.802  -8.034
  494   2HB   LYS  70          2HB       LYS  70  -5.255  -7.350  -7.509
  495   1HG   LYS  70          1HG       LYS  70  -3.834  -6.731 -10.183
  496   2HG   LYS  70          2HG       LYS  70  -3.120  -7.501  -8.783
  497   1HD   LYS  70          1HD       LYS  70  -5.201  -8.727 -10.670
  498   2HD   LYS  70          2HD       LYS  70  -3.584  -9.148 -10.563
  499   1HE   LYS  70          1HE       LYS  70  -5.923  -9.824  -8.654
  500   2HE   LYS  70          2HE       LYS  70  -4.829 -10.939  -9.398
  501   1HZ   LYS  70          1HZ       LYS  70  -4.131  -9.093  -7.211
  502   2HZ   LYS  70          2HZ       LYS  70  -4.466 -10.765  -7.082
  503   3HZ   LYS  70          3HZ       LYS  70  -3.077 -10.217  -7.874
  504    H    GLN  71           H        GLN  71  -7.186  -6.896 -11.289
  505    HA   GLN  71           HA       GLN  71  -9.180  -9.051 -10.426
  506   1HB   GLN  71          1HB       GLN  71 -10.745  -8.192 -12.027
  507   2HB   GLN  71          2HB       GLN  71 -10.351  -7.044 -10.784
  508   1HG   GLN  71          1HG       GLN  71  -9.282  -6.833 -13.681
  509   2HG   GLN  71          2HG       GLN  71 -10.723  -6.081 -13.073
  510   1HE2  GLN  71          1HE2      GLN  71  -7.349  -5.630 -13.415
  511   2HE2  GLN  71          2HE2      GLN  71  -7.267  -4.114 -12.384
  512    H    ARG  72           H        ARG  72  -8.540  -8.243 -13.737
  513    HA   ARG  72           HA       ARG  72  -7.140 -10.843 -14.372
  514   1HB   ARG  72          1HB       ARG  72 -10.005 -10.161 -15.390
  515   2HB   ARG  72          2HB       ARG  72  -9.012 -11.426 -16.030
  516   1HG   ARG  72          1HG       ARG  72  -9.989 -12.890 -14.697
  517   2HG   ARG  72          2HG       ARG  72  -9.067 -12.252 -13.378
  518   1HD   ARG  72          1HD       ARG  72 -11.520 -12.534 -12.882
  519   2HD   ARG  72          2HD       ARG  72 -10.936 -10.896 -12.587
  520    HE   ARG  72           HE       ARG  72 -12.593 -10.106 -14.066
  521   1HH1  ARG  72          1HH1      ARG  72 -11.967 -13.476 -15.036
  522   2HH1  ARG  72          2HH1      ARG  72 -13.192 -13.311 -16.397
  523   1HH2  ARG  72          1HH2      ARG  72 -13.967 -10.057 -15.627
  524   2HH2  ARG  72          2HH2      ARG  72 -14.268 -11.536 -16.674
  525    HA   PRO  73           HA       PRO  73  -6.401  -8.290 -18.351
  526   1HB   PRO  73          1HB       PRO  73  -6.066 -10.302 -20.205
  527   2HB   PRO  73          2HB       PRO  73  -4.827  -9.865 -19.022
  528   1HG   PRO  73          1HG       PRO  73  -6.836 -12.170 -18.808
  529   2HG   PRO  73          2HG       PRO  73  -5.081 -12.228 -18.561
  530   1HD   PRO  73          1HD       PRO  73  -6.831 -11.997 -16.440
  531   2HD   PRO  73          2HD       PRO  73  -5.240 -11.194 -16.398
  532    H    GLY  74           H        GLY  74  -8.229  -7.287 -19.030
  533   1HA   GLY  74          1HA       GLY  74 -10.803  -8.896 -19.637
  534   2HA   GLY  74          2HA       GLY  74 -10.771  -7.541 -18.521