*HEADER    HYDROLASE INHIBITOR                     02-JAN-03   1OA5
*TITLE     THE SOLUTION STRUCTURE OF BOVINE PANCREATIC TRYPSIN
*TITLE    2 INHIBITOR AT HIGH PRESSURE
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR;
*COMPND   3 SYNONYM: BPTI, APROTININ, TRASYLOL, BASIC PROTEASE
*COMPND   4  INHIBITOR;
*COMPND   5 CHAIN: 5
*SOURCE    MOL_ID: 1;
*SOURCE   2 ORGANISM_SCIENTIFIC: BOS TAURUS;
*SOURCE   3 ORGANISM_COMMON: BOVINE;
*SOURCE   4 ORGAN: PANCREAS
*KEYWDS    PROTEASE INHIBITOR
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE
*AUTHOR    M.P.WILLIAMSON,K.AKASAKA,M.REFAEE
*REVDAT   1   28-AUG-03 1OA5    0




! HN protons
3 HN    0.132
4 HN    0.279
5 HN    -0.002
6 HN    0.062
7 HN    0.022
10 HN   0.109
11 HN   0.185
12 HN   0.152
14 HN   0.084
15 HN   0.031
16 HN   0.003
17 HN   0.145
18 HN   0.073
19 HN   0.145
20 HN   0.044
21 HN   0.105
22 HN   -0.013
23 HN   0.098
24 HN   -0.004
25 HN   0.147
26 HN   0.178
27 HN   0.115
28 HN   0.057
29 HN   0.105
30 HN   0.04
31 HN   0.035
32 HN   0.098
33 HN   0.052
34 HN   0.158
35 HN   0.054
36 HN   0.153
38 HN   0
39 HN   -0.019
40 HN   -0.008
41 HN   0.104
42 HN   0.067
43 HN   0.053
44 HN   0.115
45 HN   0.015
46 HN   -0.016
47 HN   0.009
48 HN   0.003
49 HN   0.005
50 HN   0.081
51 HN   0.046
52 HN   0.057
53 HN   -0.022
54 HN   -0.008
55 HN   0.198
56 HN   0.167
57 HN   0.112
58 HN   0.121
! HA protons
2 HA    0.01
3 HA    -0.028
4 HA    -0.008
5 HA    -0.053
6 HA    0.019
7 HA    0.013
8 HA    -0.035
9 HA    -0.083
10 HA   -0.003
11 HA   -0.029
13 HA   -0.002
14 HA   0.034
15 HA   -0.01
16 HA   -0.025
17 HA   -0.042
18 HA   -0.05
19 HA   -0.028
20 HA   0.033
21 HA   -0.043
22 HA   -0.06
23 HA   -0.028
24 HA   -0.015
25 HA   -0.027
26 HA   -0.015
27 HA   -0.041
29 HA   -0.001
30 HA   0.037
31 HA   -0.008
32 HA   -0.054
33 HA   0.013
34 HA   -0.019
35 HA   -0.061
38 HA   -0.024
39 HA   0.051
40 HA   0.039
41 HA   -0.03
42 HA   -0.069
43 HA   0.039
44 HA   0.042
45 HA   -0.006
46 HA   -0.008
47 HA   -0.035
48 HA   -0.025
49 HA   0.025
50 HA   -0.03
51 HA   -0.168
52 HA   0.024
53 HA   -0.001
54 HA   0.039
55 HA   0.016
58 HA   -0.035
! Single Methyls
11 HG2# -0.006
16 HB# -0.014
18 HD1# -0.015
19 HD1# -0.019
25 HB# -0.02
27 HB#  -0.004
32 HG2# -0.021
40 HB#  -0.025
48 HB#  0.004
54 HG2#  0.02
58 HB#  -0.003
! Degenerate Methyl (summed shift)
6 HD## -0.028
! Degenerate Other (summed shift)
1 HB#  -0.033
1 HD#  -0.107
2 HD#  -0.028
3 HB#  -0.030
4 HB#  -0.012
5 HB#  -0.080
8 HB#  -0.039
8 HG#  -0.036
9 HB#  -0.046
9 HG#  -0.048
9 HD#  -0.140
10 HB#  -0.022
12 HA#  -0.031
13 HB#  -0.027
13 HD#  -0.050
14 HB#  -0.060
15 HB#  -0.038
18 HG1#  -0.059
20 HG#  -0.063
20 HD#  -0.059
22 HB#  0.034
23 HB#  0.058
24 HB#  -0.075
28 HA#  0.017
29 HB#  0.100
30 HB#  -0.02
35 HB#  -0.009
36 HA#  -0.034
37 HA#  -0.001
38 HB#  -0.001
42 HB#  -0.381
42 HG#  -0.078
42 HD#  -0.057
44 HB#  -0.008
45 HB#  -0.049
46 HB#  -0.002
47 HB#  -0.031
49 HB#  -0.033
49 HG#  0.225
50 HB#  0.026
51 HB#  -0.175
55 HB#  0.103
56 HA#  -0.046
57 HA#  -0.007
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ARG   1          1H        ARG   1  29.051  14.914 -11.711
    2    H2   ARG   1          3H        ARG   1  27.549  14.115 -11.668
    3    H3   ARG   1          2H        ARG   1  28.060  15.019 -10.319
    4    HA   ARG   1           HA       ARG   1  28.932  13.196  -9.466
    5   1HB   ARG   1          2HB       ARG   1  28.898  11.051 -10.768
    6   2HB   ARG   1          1HB       ARG   1  27.343  11.879 -10.739
    7   1HG   ARG   1          2HG       ARG   1  27.826  12.844 -12.975
    8   2HG   ARG   1          1HG       ARG   1  29.365  11.992 -13.001
    9   1HD   ARG   1          2HD       ARG   1  28.386  10.093 -13.685
   10   2HD   ARG   1          1HD       ARG   1  27.222  10.150 -12.366
   11    HE   ARG   1           HE       ARG   1  26.632  10.718 -15.075
   12   1HH1  ARG   1          1HH1      ARG   1  25.069  12.153 -15.777
   13   2HH1  ARG   1          2HH1      ARG   1  24.332  13.264 -14.650
   14   1HH2  ARG   1          1HH2      ARG   1  26.121  12.094 -11.966
   15   2HH2  ARG   1          2HH2      ARG   1  24.901  13.220 -12.525
   16    HA   PRO   2           HA       PRO   2  32.945  14.283 -11.700
   17   1HB   PRO   2          2HB       PRO   2  33.731  15.350  -9.058
   18   2HB   PRO   2          1HB       PRO   2  33.804  16.125 -10.652
   19   1HG   PRO   2          2HG       PRO   2  32.035  16.880  -8.793
   20   2HG   PRO   2          1HG       PRO   2  31.649  16.903 -10.523
   21   1HD   PRO   2          1HD       PRO   2  30.854  14.876  -8.443
   22   2HD   PRO   2          2HD       PRO   2  29.886  15.574  -9.767
   23    H    ASP   3           H        ASP   3  35.176  14.149  -9.730
   24    HA   ASP   3           HA       ASP   3  35.679  11.345  -9.812
   25   1HB   ASP   3          2HB       ASP   3  37.561  11.883  -8.224
   26   2HB   ASP   3          1HB       ASP   3  37.527  12.889  -9.669
   27    H    PHE   4           H        PHE   4  34.963  13.367  -6.935
   28    HA   PHE   4           HA       PHE   4  34.632  11.128  -5.174
   29   1HB   PHE   4          2HB       PHE   4  33.345  12.842  -3.748
   30   2HB   PHE   4          1HB       PHE   4  35.019  13.226  -4.137
   31    HD1  PHE   4           HD1      PHE   4  31.498  14.048  -4.811
   32    HD2  PHE   4           HD2      PHE   4  35.579  15.013  -5.723
   33    HE1  PHE   4           HE1      PHE   4  30.765  16.178  -5.831
   34    HE2  PHE   4           HE2      PHE   4  34.843  17.140  -6.757
   35    HZ   PHE   4           HZ       PHE   4  32.433  17.729  -6.807
   36    H    CYS   5           H        CYS   5  33.287  10.349  -7.383
   37    HA   CYS   5           HA       CYS   5  30.508  10.090  -6.359
   38   1HB   CYS   5          2HB       CYS   5  31.191  11.038  -9.157
   39   2HB   CYS   5          1HB       CYS   5  29.579  10.585  -8.613
   40    H    LEU   6           H        LEU   6  33.211   8.594  -7.298
   41    HA   LEU   6           HA       LEU   6  31.832   6.432  -8.840
   42   1HB   LEU   6          2HB       LEU   6  34.753   7.163  -8.523
   43   2HB   LEU   6          1HB       LEU   6  34.211   5.669  -9.285
   44    HG   LEU   6           HG       LEU   6  32.706   7.841 -10.398
   45   1HD1  LEU   6          1HD1      LEU   6  35.677   8.280 -10.152
   46   2HD1  LEU   6          3HD1      LEU   6  34.792   8.879 -11.554
   47   3HD1  LEU   6          2HD1      LEU   6  34.364   9.440  -9.938
   48   1HD2  LEU   6          1HD2      LEU   6  33.202   5.654 -11.449
   49   2HD2  LEU   6          3HD2      LEU   6  33.686   6.998 -12.484
   50   3HD2  LEU   6          2HD2      LEU   6  34.902   6.109 -11.566
   51    H    GLU   7           H        GLU   7  34.157   6.840  -6.120
   52    HA   GLU   7           HA       GLU   7  34.234   4.143  -5.304
   53   1HB   GLU   7          2HB       GLU   7  34.462   5.392  -2.908
   54   2HB   GLU   7          1HB       GLU   7  35.775   5.309  -4.078
   55   1HG   GLU   7          2HG       GLU   7  35.626   7.533  -4.603
   56   2HG   GLU   7          1HG       GLU   7  33.868   7.547  -4.474
   57    HA   PRO   8           HA       PRO   8  29.987   3.517  -4.113
   58   1HB   PRO   8          2HB       PRO   8  30.315   1.041  -2.979
   59   2HB   PRO   8          1HB       PRO   8  30.266   1.317  -4.731
   60   1HG   PRO   8          2HG       PRO   8  32.617   0.937  -2.938
   61   2HG   PRO   8          1HG       PRO   8  32.321   0.295  -4.564
   62   1HD   PRO   8          1HD       PRO   8  33.938   2.444  -4.119
   63   2HD   PRO   8          2HD       PRO   8  32.986   2.259  -5.609
   64    HA   PRO   9           HA       PRO   9  29.194   4.851   0.008
   65   1HB   PRO   9          2HB       PRO   9  27.740   2.331   0.585
   66   2HB   PRO   9          1HB       PRO   9  27.169   4.004   0.647
   67   1HG   PRO   9          2HG       PRO   9  26.609   2.167  -1.342
   68   2HG   PRO   9          1HG       PRO   9  26.391   3.905  -1.453
   69   1HD   PRO   9          1HD       PRO   9  28.281   2.287  -2.892
   70   2HD   PRO   9          2HD       PRO   9  28.022   4.040  -3.010
   71    H    TYR  10           H        TYR  10  30.484   4.715   1.844
   72    HA   TYR  10           HA       TYR  10  31.599   2.033   2.581
   73   1HB   TYR  10          2HB       TYR  10  33.239   3.630   1.452
   74   2HB   TYR  10          1HB       TYR  10  33.079   4.655   2.874
   75    HD1  TYR  10           HD1      TYR  10  34.232   1.366   1.633
   76    HD2  TYR  10           HD2      TYR  10  34.047   4.037   4.997
   77    HE1  TYR  10           HE1      TYR  10  35.908  -0.016   2.828
   78    HE2  TYR  10           HE2      TYR  10  35.725   2.647   6.186
   79    HH   TYR  10           HH       TYR  10  36.642  -0.463   5.064
   80    H    THR  11           H        THR  11  30.534   1.547   4.446
   81    HA   THR  11           HA       THR  11  29.634   3.605   6.311
   82    HB   THR  11           HB       THR  11  29.587   0.575   6.355
   83    HG1  THR  11           HG1      THR  11  27.509   2.515   6.343
   84   1HG2  THR  11          1HG2      THR  11  29.869   1.591   8.672
   85   2HG2  THR  11          3HG2      THR  11  28.326   2.403   8.409
   86   3HG2  THR  11          2HG2      THR  11  28.405   0.642   8.437
   87    H    GLY  12           H        GLY  12  32.221   1.150   6.219
   88   1HA   GLY  12          1HA       GLY  12  33.686   2.725   8.265
   89   2HA   GLY  12          2HA       GLY  12  34.375   1.466   7.248
   90    HA   PRO  13           HA       PRO  13  34.182  -1.540  10.425
   91   1HB   PRO  13          2HB       PRO  13  36.081  -0.540  12.246
   92   2HB   PRO  13          1HB       PRO  13  36.404  -1.591  10.857
   93   1HG   PRO  13          2HG       PRO  13  36.837   1.293  11.168
   94   2HG   PRO  13          1HG       PRO  13  37.633   0.141  10.093
   95   1HD   PRO  13          1HD       PRO  13  35.776   2.020   9.276
   96   2HD   PRO  13          2HD       PRO  13  36.159   0.528   8.387
   97    H    CYS  14           H        CYS  14  34.248   1.752  11.853
   98    HA   CYS  14           HA       CYS  14  33.096   1.021  14.373
   99   1HB   CYS  14          2HB       CYS  14  32.807   3.652  12.895
  100   2HB   CYS  14          1HB       CYS  14  32.564   3.399  14.622
  101    H    LYS  15           H        LYS  15  30.826   1.580  15.092
  102    HA   LYS  15           HA       LYS  15  28.839   1.422  12.877
  103   1HB   LYS  15          2HB       LYS  15  28.859  -0.382  15.319
  104   2HB   LYS  15          1HB       LYS  15  27.581  -0.328  14.105
  105   1HG   LYS  15          2HG       LYS  15  30.473  -0.938  13.427
  106   2HG   LYS  15          1HG       LYS  15  29.286  -2.187  13.790
  107   1HD   LYS  15          2HD       LYS  15  28.000  -1.709  11.878
  108   2HD   LYS  15          1HD       LYS  15  28.699  -0.100  11.694
  109   1HE   LYS  15          2HE       LYS  15  30.212  -2.702  11.301
  110   2HE   LYS  15          1HE       LYS  15  29.580  -1.690  10.000
  111   1HZ   LYS  15          3HZ       LYS  15  30.923   0.115  11.450
  112   2HZ   LYS  15          2HZ       LYS  15  31.888  -1.268  11.735
  113   3HZ   LYS  15          1HZ       LYS  15  31.613  -0.712  10.131
  114    H    ALA  16           H        ALA  16  29.216   3.793  14.012
  115    HA   ALA  16           HA       ALA  16  27.423   4.107  16.338
  116   1HB   ALA  16          2HB       ALA  16  28.046   6.544  16.060
  117   2HB   ALA  16          3HB       ALA  16  29.066   6.061  14.705
  118   3HB   ALA  16          1HB       ALA  16  29.419   5.472  16.328
  119    H    ARG  17           H        ARG  17  25.353   5.023  16.192
  120    HA   ARG  17           HA       ARG  17  23.919   4.745  13.742
  121   1HB   ARG  17          2HB       ARG  17  23.330   5.854  16.444
  122   2HB   ARG  17          1HB       ARG  17  22.285   6.395  15.134
  123   1HG   ARG  17          2HG       ARG  17  21.154   4.477  15.773
  124   2HG   ARG  17          1HG       ARG  17  22.226   3.811  14.548
  125   1HD   ARG  17          2HD       ARG  17  23.877   3.548  16.597
  126   2HD   ARG  17          1HD       ARG  17  22.391   3.589  17.539
  127    HE   ARG  17           HE       ARG  17  23.402   1.363  16.028
  128   1HH1  ARG  17          1HH1      ARG  17  22.152  -0.328  15.358
  129   2HH1  ARG  17          2HH1      ARG  17  20.430  -0.187  15.377
  130   1HH2  ARG  17          1HH2      ARG  17  20.450   3.023  16.595
  131   2HH2  ARG  17          2HH2      ARG  17  19.472   1.700  16.071
  132    H    ILE  18           H        ILE  18  25.923   6.205  12.756
  133    HA   ILE  18           HA       ILE  18  25.005   9.019  12.736
  134    HB   ILE  18           HB       ILE  18  27.516   7.793  11.555
  135   1HG1  ILE  18          2HG1      ILE  18  26.972   9.375  14.087
  136   2HG1  ILE  18          1HG1      ILE  18  27.710   7.786  13.948
  137   1HG2  ILE  18          2HG2      ILE  18  26.622  10.687  11.799
  138   2HG2  ILE  18          1HG2      ILE  18  28.218  10.166  11.260
  139   3HG2  ILE  18          3HG2      ILE  18  26.793   9.776  10.298
  140   1HD1  ILE  18          1HD1      ILE  18  28.933  10.333  12.869
  141   2HD1  ILE  18          3HD1      ILE  18  29.393   9.553  14.382
  142   3HD1  ILE  18          2HD1      ILE  18  29.662   8.726  12.848
  143    H    ILE  19           H        ILE  19  23.129   8.697  11.519
  144    HA   ILE  19           HA       ILE  19  23.229   7.484   8.870
  145    HB   ILE  19           HB       ILE  19  21.004   9.366   9.483
  146   1HG1  ILE  19          2HG1      ILE  19  21.579   8.342  11.742
  147   2HG1  ILE  19          1HG1      ILE  19  19.969   7.951  11.153
  148   1HG2  ILE  19          1HG2      ILE  19  21.438   6.658   8.285
  149   2HG2  ILE  19          3HG2      ILE  19  19.830   7.069   8.883
  150   3HG2  ILE  19          2HG2      ILE  19  20.585   8.052   7.626
  151   1HD1  ILE  19          1HD1      ILE  19  22.371   6.156  10.739
  152   2HD1  ILE  19          3HD1      ILE  19  21.237   5.980  12.079
  153   3HD1  ILE  19          2HD1      ILE  19  20.677   5.773  10.418
  154    H    ARG  20           H        ARG  20  23.731   8.503   6.973
  155    HA   ARG  20           HA       ARG  20  23.713  11.483   6.878
  156   1HB   ARG  20          2HB       ARG  20  26.089   9.763   6.079
  157   2HB   ARG  20          1HB       ARG  20  25.971  11.507   5.858
  158   1HG   ARG  20          2HG       ARG  20  25.460  10.594   8.619
  159   2HG   ARG  20          1HG       ARG  20  27.095  10.289   8.044
  160   1HD   ARG  20          2HD       ARG  20  25.673  12.967   8.044
  161   2HD   ARG  20          1HD       ARG  20  26.982  12.482   9.119
  162    HE   ARG  20           HE       ARG  20  27.917  12.112   6.467
  163   1HH1  ARG  20          1HH1      ARG  20  29.124  13.635   5.417
  164   2HH1  ARG  20          2HH1      ARG  20  29.042  15.294   5.917
  165   1HH2  ARG  20          1HH2      ARG  20  26.777  14.670   8.450
  166   2HH2  ARG  20          2HH2      ARG  20  27.733  15.871   7.664
  167    H    TYR  21           H        TYR  21  24.651  11.952   4.393
  168    HA   TYR  21           HA       TYR  21  22.887  10.315   2.614
  169   1HB   TYR  21          2HB       TYR  21  23.681  13.238   2.424
  170   2HB   TYR  21          1HB       TYR  21  22.686  12.390   1.244
  171    HD1  TYR  21           HD1      TYR  21  22.854  13.170   4.907
  172    HD2  TYR  21           HD2      TYR  21  20.365  12.332   1.518
  173    HE1  TYR  21           HE1      TYR  21  20.843  13.642   6.264
  174    HE2  TYR  21           HE2      TYR  21  18.358  12.807   2.882
  175    HH   TYR  21           HH       TYR  21  17.916  12.685   5.579
  176    H    PHE  22           H        PHE  22  23.726   9.691   0.569
  177    HA   PHE  22           HA       PHE  22  26.544  10.488  -0.019
  178   1HB   PHE  22          2HB       PHE  22  27.356   8.297  -0.180
  179   2HB   PHE  22          1HB       PHE  22  26.269   8.184   1.195
  180    HD1  PHE  22           HD1      PHE  22  27.010   6.958  -2.094
  181    HD2  PHE  22           HD2      PHE  22  23.851   7.428   0.777
  182    HE1  PHE  22           HE1      PHE  22  25.686   5.214  -3.273
  183    HE2  PHE  22           HE2      PHE  22  22.520   5.693  -0.400
  184    HZ   PHE  22           HZ       PHE  22  23.436   4.589  -2.427
  185    H    TYR  23           H        TYR  23  27.119   9.372  -2.284
  186    HA   TYR  23           HA       TYR  23  24.884  10.126  -4.131
  187   1HB   TYR  23          2HB       TYR  23  26.887  11.457  -4.424
  188   2HB   TYR  23          1HB       TYR  23  27.891  10.011  -4.493
  189    HD1  TYR  23           HD1      TYR  23  28.476   9.182  -6.581
  190    HD2  TYR  23           HD2      TYR  23  24.881  11.487  -6.179
  191    HE1  TYR  23           HE1      TYR  23  28.120   9.051  -9.025
  192    HE2  TYR  23           HE2      TYR  23  24.527  11.356  -8.628
  193    HH   TYR  23           HH       TYR  23  25.722   9.267 -10.539
  194    H    ASN  24           H        ASN  24  23.812   8.383  -4.975
  195    HA   ASN  24           HA       ASN  24  25.098   5.728  -5.070
  196   1HB   ASN  24          2HB       ASN  24  22.724   6.020  -4.344
  197   2HB   ASN  24          1HB       ASN  24  22.317   6.554  -5.970
  198   1HD2  ASN  24          1HD2      ASN  24  21.099   4.239  -4.890
  199   2HD2  ASN  24          2HD2      ASN  24  21.675   2.881  -5.738
  200    H    ALA  25           H        ALA  25  26.720   6.136  -6.707
  201    HA   ALA  25           HA       ALA  25  26.103   7.133  -9.329
  202   1HB   ALA  25          2HB       ALA  25  28.413   6.763  -8.105
  203   2HB   ALA  25          3HB       ALA  25  28.314   6.642  -9.861
  204   3HB   ALA  25          1HB       ALA  25  28.334   5.180  -8.876
  205    H    LYS  26           H        LYS  26  25.382   4.107  -7.873
  206    HA   LYS  26           HA       LYS  26  25.576   2.441 -10.222
  207   1HB   LYS  26          2HB       LYS  26  25.123   1.935  -7.587
  208   2HB   LYS  26          1HB       LYS  26  23.486   1.775  -8.223
  209   1HG   LYS  26          2HG       LYS  26  25.630   0.479  -9.822
  210   2HG   LYS  26          1HG       LYS  26  25.284  -0.256  -8.256
  211   1HD   LYS  26          2HD       LYS  26  22.856  -0.334  -8.867
  212   2HD   LYS  26          1HD       LYS  26  23.266   0.299 -10.463
  213   1HE   LYS  26          2HE       LYS  26  24.875  -1.696 -10.672
  214   2HE   LYS  26          1HE       LYS  26  24.054  -2.362  -9.256
  215   1HZ   LYS  26          2HZ       LYS  26  21.927  -2.048 -10.499
  216   2HZ   LYS  26          1HZ       LYS  26  22.845  -1.665 -11.878
  217   3HZ   LYS  26          3HZ       LYS  26  22.973  -3.205 -11.177
  218    H    ALA  27           H        ALA  27  23.270   4.816  -9.199
  219    HA   ALA  27           HA       ALA  27  21.541   4.029 -11.516
  220   1HB   ALA  27          2HB       ALA  27  20.406   3.525  -9.341
  221   2HB   ALA  27          3HB       ALA  27  19.548   4.706 -10.321
  222   3HB   ALA  27          1HB       ALA  27  20.505   5.238  -8.939
  223    H    GLY  28           H        GLY  28  23.293   6.511  -9.887
  224   1HA   GLY  28          1HA       GLY  28  22.600   8.399 -12.079
  225   2HA   GLY  28          2HA       GLY  28  23.925   8.569 -10.937
  226    H    LEU  29           H        LEU  29  22.318   8.130  -8.555
  227    HA   LEU  29           HA       LEU  29  21.163  10.849  -8.362
  228   1HB   LEU  29          2HB       LEU  29  19.468   8.803  -9.024
  229   2HB   LEU  29          1HB       LEU  29  19.386   8.738  -7.265
  230    HG   LEU  29           HG       LEU  29  19.019  11.298  -7.372
  231   1HD1  LEU  29          2HD1      LEU  29  18.382  10.513 -10.232
  232   2HD1  LEU  29          1HD1      LEU  29  17.981  12.063  -9.494
  233   3HD1  LEU  29          3HD1      LEU  29  19.669  11.604  -9.717
  234   1HD2  LEU  29          3HD2      LEU  29  17.048   9.194  -8.253
  235   2HD2  LEU  29          2HD2      LEU  29  17.175  10.004  -6.690
  236   3HD2  LEU  29          1HD2      LEU  29  16.554  10.879  -8.091
  237    H    CYS  30           H        CYS  30  20.986  11.545  -6.129
  238    HA   CYS  30           HA       CYS  30  22.858  10.189  -4.348
  239   1HB   CYS  30          2HB       CYS  30  21.035  12.566  -3.919
  240   2HB   CYS  30          1HB       CYS  30  22.199  11.984  -2.727
  241    H    GLN  31           H        GLN  31  22.282   9.488  -2.144
  242    HA   GLN  31           HA       GLN  31  19.456   8.857  -1.614
  243   1HB   GLN  31          2HB       GLN  31  21.364   6.858  -2.656
  244   2HB   GLN  31          1HB       GLN  31  20.517   6.358  -1.195
  245   1HG   GLN  31          2HG       GLN  31  18.531   6.147  -2.279
  246   2HG   GLN  31          1HG       GLN  31  18.760   7.647  -3.177
  247   1HE2  GLN  31          1HE2      GLN  31  19.275   7.414  -5.376
  248   2HE2  GLN  31          2HE2      GLN  31  19.809   5.971  -6.092
  249    H    THR  32           H        THR  32  19.336   7.641   0.561
  250    HA   THR  32           HA       THR  32  21.236   8.933   2.426
  251    HB   THR  32           HB       THR  32  19.664   8.077   4.169
  252    HG1  THR  32           HG1      THR  32  17.823   7.002   3.465
  253   1HG2  THR  32          2HG2      THR  32  19.300  10.256   2.862
  254   2HG2  THR  32          1HG2      THR  32  18.094   9.366   1.929
  255   3HG2  THR  32          3HG2      THR  32  17.882   9.583   3.668
  256    H    PHE  33           H        PHE  33  22.205   7.603   4.211
  257    HA   PHE  33           HA       PHE  33  22.340   4.713   3.876
  258   1HB   PHE  33          2HB       PHE  33  24.484   4.430   3.018
  259   2HB   PHE  33          1HB       PHE  33  23.917   5.815   2.098
  260    HD1  PHE  33           HD1      PHE  33  26.519   4.562   4.146
  261    HD2  PHE  33           HD2      PHE  33  24.432   8.180   3.162
  262    HE1  PHE  33           HE1      PHE  33  28.445   5.891   4.947
  263    HE2  PHE  33           HE2      PHE  33  26.358   9.511   3.976
  264    HZ   PHE  33           HZ       PHE  33  28.365   8.363   4.868
  265    H    VAL  34           H        VAL  34  24.371   3.923   5.367
  266    HA   VAL  34           HA       VAL  34  24.144   5.520   7.881
  267    HB   VAL  34           HB       VAL  34  24.304   2.526   7.450
  268   1HG1  VAL  34          3HG1      VAL  34  24.560   4.163   9.983
  269   2HG1  VAL  34          2HG1      VAL  34  24.153   2.448   9.981
  270   3HG1  VAL  34          1HG1      VAL  34  25.706   2.985   9.343
  271   1HG2  VAL  34          2HG2      VAL  34  22.238   4.347   8.739
  272   2HG2  VAL  34          1HG2      VAL  34  22.054   3.466   7.220
  273   3HG2  VAL  34          3HG2      VAL  34  22.163   2.584   8.744
  274    H    TYR  35           H        TYR  35  26.035   6.337   8.636
  275    HA   TYR  35           HA       TYR  35  28.593   5.249   7.545
  276   1HB   TYR  35          2HB       TYR  35  28.310   7.630   7.225
  277   2HB   TYR  35          1HB       TYR  35  27.902   7.852   8.925
  278    HD1  TYR  35           HD1      TYR  35  30.619   5.683   7.529
  279    HD2  TYR  35           HD2      TYR  35  29.634   9.298   9.630
  280    HE1  TYR  35           HE1      TYR  35  33.014   6.038   8.038
  281    HE2  TYR  35           HE2      TYR  35  32.034   9.648  10.139
  282    HH   TYR  35           HH       TYR  35  34.059   8.542  10.252
  283    H    GLY  36           H        GLY  36  29.882   4.046   8.851
  284   1HA   GLY  36          1HA       GLY  36  30.752   3.060  10.772
  285   2HA   GLY  36          2HA       GLY  36  29.153   3.268  11.476
  286    H    GLY  37           H        GLY  37  31.358   5.830  10.358
  287   1HA   GLY  37          1HA       GLY  37  31.640   6.689  13.207
  288   2HA   GLY  37          2HA       GLY  37  31.237   7.852  11.949
  289    H    CYS  38           H        CYS  38  33.484   5.199  11.414
  290    HA   CYS  38           HA       CYS  38  35.688   7.239  11.275
  291   1HB   CYS  38          2HB       CYS  38  37.234   5.468  12.056
  292   2HB   CYS  38          1HB       CYS  38  35.971   5.807  13.240
  293    H    ARG  39           H        ARG  39  37.422   6.751   9.797
  294    HA   ARG  39           HA       ARG  39  38.265   6.171   7.705
  295   1HB   ARG  39          2HB       ARG  39  36.883   3.641   8.574
  296   2HB   ARG  39          1HB       ARG  39  37.668   3.742   7.004
  297   1HG   ARG  39          2HG       ARG  39  39.634   4.778   8.558
  298   2HG   ARG  39          1HG       ARG  39  38.878   3.687   9.719
  299   1HD   ARG  39          2HD       ARG  39  39.177   1.799   8.257
  300   2HD   ARG  39          1HD       ARG  39  39.698   2.840   6.928
  301    HE   ARG  39           HE       ARG  39  41.507   3.372   8.991
  302   1HH1  ARG  39          1HH1      ARG  39  43.434   2.265   9.230
  303   2HH1  ARG  39          2HH1      ARG  39  43.597   0.682   8.559
  304   1HH2  ARG  39          1HH2      ARG  39  40.406   0.613   7.275
  305   2HH2  ARG  39          2HH2      ARG  39  41.890  -0.251   7.460
  306    H    ALA  40           H        ALA  40  36.131   7.826   7.411
  307    HA   ALA  40           HA       ALA  40  34.085   6.664   5.677
  308   1HB   ALA  40          2HB       ALA  40  34.052   8.840   7.204
  309   2HB   ALA  40          1HB       ALA  40  34.646   9.607   5.732
  310   3HB   ALA  40          3HB       ALA  40  33.098   8.759   5.722
  311    H    LYS  41           H        LYS  41  33.815   8.218   3.525
  312    HA   LYS  41           HA       LYS  41  36.435   8.298   2.102
  313   1HB   LYS  41          2HB       LYS  41  33.908   7.107   0.924
  314   2HB   LYS  41          1HB       LYS  41  35.511   7.133   0.187
  315   1HG   LYS  41          2HG       LYS  41  34.861   5.729   2.800
  316   2HG   LYS  41          1HG       LYS  41  34.923   4.921   1.231
  317   1HD   LYS  41          2HD       LYS  41  37.248   5.283   1.002
  318   2HD   LYS  41          1HD       LYS  41  37.268   6.539   2.237
  319   1HE   LYS  41          2HE       LYS  41  36.336   3.844   3.097
  320   2HE   LYS  41          1HE       LYS  41  38.053   4.005   2.738
  321   1HZ   LYS  41          1HZ       LYS  41  37.190   6.246   4.246
  322   2HZ   LYS  41          3HZ       LYS  41  36.704   4.816   5.061
  323   3HZ   LYS  41          2HZ       LYS  41  38.351   5.059   4.652
  324    H    ARG  42           H        ARG  42  35.617   9.164  -0.378
  325    HA   ARG  42           HA       ARG  42  34.829  11.907   0.185
  326   1HB   ARG  42          2HB       ARG  42  35.177  10.443  -2.446
  327   2HB   ARG  42          1HB       ARG  42  34.888  12.172  -2.301
  328   1HG   ARG  42          2HG       ARG  42  36.972  12.052  -0.662
  329   2HG   ARG  42          1HG       ARG  42  37.335  10.594  -1.589
  330   1HD   ARG  42          2HD       ARG  42  37.199  11.895  -3.683
  331   2HD   ARG  42          1HD       ARG  42  36.852  13.356  -2.757
  332    HE   ARG  42           HE       ARG  42  39.254  12.405  -1.697
  333   1HH1  ARG  42          1HH1      ARG  42  41.261  13.030  -2.485
  334   2HH1  ARG  42          2HH1      ARG  42  41.394  13.624  -4.103
  335   1HH2  ARG  42          1HH2      ARG  42  38.039  13.306  -4.803
  336   2HH2  ARG  42          2HH2      ARG  42  39.586  13.772  -5.407
  337    H    ASN  43           H        ASN  43  33.251   9.075  -1.282
  338    HA   ASN  43           HA       ASN  43  30.788  10.381  -2.001
  339   1HB   ASN  43          2HB       ASN  43  31.730   7.930  -2.483
  340   2HB   ASN  43          1HB       ASN  43  30.807   7.539  -1.037
  341   1HD2  ASN  43          1HD2      ASN  43  30.270   6.734  -3.857
  342   2HD2  ASN  43          2HD2      ASN  43  28.699   7.319  -4.206
  343    H    ASN  44           H        ASN  44  31.051  11.700   0.142
  344    HA   ASN  44           HA       ASN  44  29.131  10.542   2.115
  345   1HB   ASN  44          2HB       ASN  44  31.568  10.183   2.859
  346   2HB   ASN  44          1HB       ASN  44  31.673  11.934   3.002
  347   1HD2  ASN  44          1HD2      ASN  44  30.937   9.146   4.763
  348   2HD2  ASN  44          2HD2      ASN  44  30.024   9.874   6.000
  349    H    PHE  45           H        PHE  45  27.647  12.068   2.731
  350    HA   PHE  45           HA       PHE  45  28.341  14.946   2.550
  351   1HB   PHE  45          2HB       PHE  45  26.003  13.658   1.108
  352   2HB   PHE  45          1HB       PHE  45  26.226  15.400   1.288
  353    HD1  PHE  45           HD1      PHE  45  27.202  12.435  -0.552
  354    HD2  PHE  45           HD2      PHE  45  28.316  16.482   0.362
  355    HE1  PHE  45           HE1      PHE  45  28.760  12.442  -2.476
  356    HE2  PHE  45           HE2      PHE  45  29.872  16.484  -1.566
  357    HZ   PHE  45           HZ       PHE  45  30.096  14.466  -2.981
  358    H    LYS  46           H        LYS  46  26.266  16.235   3.414
  359    HA   LYS  46           HA       LYS  46  25.335  14.707   5.807
  360   1HB   LYS  46          2HB       LYS  46  25.520  16.633   7.099
  361   2HB   LYS  46          1HB       LYS  46  26.787  16.931   5.921
  362   1HG   LYS  46          2HG       LYS  46  25.128  18.199   4.534
  363   2HG   LYS  46          1HG       LYS  46  23.967  18.014   5.853
  364   1HD   LYS  46          2HD       LYS  46  24.838  20.019   6.518
  365   2HD   LYS  46          1HD       LYS  46  26.069  18.991   7.250
  366   1HE   LYS  46          2HE       LYS  46  26.544  19.656   4.408
  367   2HE   LYS  46          1HE       LYS  46  26.599  21.032   5.509
  368   1HZ   LYS  46          2HZ       LYS  46  28.117  18.503   5.862
  369   2HZ   LYS  46          1HZ       LYS  46  28.758  19.956   5.263
  370   3HZ   LYS  46          3HZ       LYS  46  28.205  19.874   6.866
  371    H    SER  47           H        SER  47  24.218  16.346   2.955
  372    HA   SER  47           HA       SER  47  21.412  15.815   3.837
  373   1HB   SER  47          2HB       SER  47  20.652  17.963   3.392
  374   2HB   SER  47          1HB       SER  47  22.266  18.329   3.994
  375    HG   SER  47           HG       SER  47  22.744  19.105   2.100
  376    H    ALA  48           H        ALA  48  19.886  15.721   2.010
  377    HA   ALA  48           HA       ALA  48  20.911  14.213  -0.223
  378   1HB   ALA  48          3HB       ALA  48  18.602  13.927   0.564
  379   2HB   ALA  48          2HB       ALA  48  18.241  15.610   0.187
  380   3HB   ALA  48          1HB       ALA  48  18.584  14.468  -1.113
  381    H    GLU  49           H        GLU  49  19.907  17.561   0.271
  382    HA   GLU  49           HA       GLU  49  20.223  18.434  -2.450
  383   1HB   GLU  49          2HB       GLU  49  20.457  19.982   0.159
  384   2HB   GLU  49          1HB       GLU  49  20.302  20.710  -1.438
  385   1HG   GLU  49          2HG       GLU  49  18.102  20.662  -0.373
  386   2HG   GLU  49          1HG       GLU  49  18.109  19.530  -1.721
  387    H    ASP  50           H        ASP  50  22.403  18.260   0.367
  388    HA   ASP  50           HA       ASP  50  24.646  19.583  -0.735
  389   1HB   ASP  50          2HB       ASP  50  24.270  17.461   1.333
  390   2HB   ASP  50          1HB       ASP  50  25.907  17.805   0.776
  391    H    CYS  51           H        CYS  51  23.964  16.088  -0.730
  392    HA   CYS  51           HA       CYS  51  26.169  15.359  -2.386
  393   1HB   CYS  51          2HB       CYS  51  25.048  13.648  -1.144
  394   2HB   CYS  51          1HB       CYS  51  23.495  14.046  -1.875
  395    H    MET  52           H        MET  52  22.799  16.145  -3.247
  396    HA   MET  52           HA       MET  52  23.088  15.572  -6.045
  397   1HB   MET  52          2HB       MET  52  21.156  17.243  -4.444
  398   2HB   MET  52          1HB       MET  52  21.026  17.100  -6.198
  399   1HG   MET  52          2HG       MET  52  21.018  14.797  -4.221
  400   2HG   MET  52          1HG       MET  52  19.611  15.410  -5.091
  401   1HE   MET  52          1HE       MET  52  19.620  15.899  -7.391
  402   2HE   MET  52          3HE       MET  52  20.410  15.006  -8.696
  403   3HE   MET  52          2HE       MET  52  19.059  14.286  -7.826
  404    H    ARG  53           H        ARG  53  23.293  18.672  -4.254
  405    HA   ARG  53           HA       ARG  53  23.841  20.230  -6.634
  406   1HB   ARG  53          2HB       ARG  53  23.017  21.647  -5.046
  407   2HB   ARG  53          1HB       ARG  53  23.652  20.690  -3.713
  408   1HG   ARG  53          2HG       ARG  53  25.577  22.229  -5.437
  409   2HG   ARG  53          1HG       ARG  53  24.639  23.087  -4.218
  410   1HD   ARG  53          2HD       ARG  53  26.111  20.563  -3.499
  411   2HD   ARG  53          1HD       ARG  53  26.955  22.110  -3.518
  412    HE   ARG  53           HE       ARG  53  24.705  22.608  -1.986
  413   1HH1  ARG  53          1HH1      ARG  53  24.626  22.326   0.235
  414   2HH1  ARG  53          2HH1      ARG  53  25.686  21.170   0.995
  415   1HH2  ARG  53          1HH2      ARG  53  27.228  20.229  -1.949
  416   2HH2  ARG  53          2HH2      ARG  53  27.136  20.040  -0.216
  417    H    THR  54           H        THR  54  25.891  18.405  -4.446
  418    HA   THR  54           HA       THR  54  28.292  19.767  -5.555
  419    HB   THR  54           HB       THR  54  28.537  17.590  -3.516
  420    HG1  THR  54           HG1      THR  54  26.832  18.716  -2.650
  421   1HG2  THR  54          3HG2      THR  54  29.821  20.299  -3.965
  422   2HG2  THR  54          2HG2      THR  54  30.231  19.204  -2.645
  423   3HG2  THR  54          1HG2      THR  54  30.537  18.725  -4.315
  424    H    CYS  55           H        CYS  55  27.460  16.319  -4.877
  425    HA   CYS  55           HA       CYS  55  29.357  15.471  -6.956
  426   1HB   CYS  55          2HB       CYS  55  29.231  14.023  -5.070
  427   2HB   CYS  55          1HB       CYS  55  27.471  13.980  -5.126
  428    H    GLY  56           H        GLY  56  25.835  15.271  -6.482
  429   1HA   GLY  56          1HA       GLY  56  24.111  15.119  -8.065
  430   2HA   GLY  56          2HA       GLY  56  25.199  14.048  -8.951
  431    H    GLY  57           H        GLY  57  24.346  17.460  -8.426
  432   1HA   GLY  57          1HA       GLY  57  26.042  18.530 -10.505
  433   2HA   GLY  57          2HA       GLY  57  24.615  19.334  -9.842
  434    H    ALA  58           H        ALA  58  25.003  16.259 -11.579
  435    HA   ALA  58           HA       ALA  58  22.628  16.689 -13.177
  436   1HB   ALA  58          1HB       ALA  58  25.323  17.293 -14.350
  437   2HB   ALA  58          3HB       ALA  58  24.103  16.534 -15.372
  438   3HB   ALA  58          2HB       ALA  58  23.778  18.096 -14.625

  No H/Q in entry =         438
  Start of MODEL    2
    1    H1   ARG   1          1H        ARG   1  29.172  15.117 -11.612
    2    H2   ARG   1          3H        ARG   1  27.645  14.368 -11.579
    3    H3   ARG   1          2H        ARG   1  28.195  15.215 -10.210
    4    HA   ARG   1           HA       ARG   1  29.000  13.338  -9.417
    5   1HB   ARG   1          2HB       ARG   1  28.893  11.241 -10.783
    6   2HB   ARG   1          1HB       ARG   1  27.368  12.118 -10.721
    7   1HG   ARG   1          2HG       ARG   1  27.852  13.131 -12.924
    8   2HG   ARG   1          1HG       ARG   1  29.380  12.263 -12.988
    9   1HD   ARG   1          2HD       ARG   1  28.375  10.400 -13.732
   10   2HD   ARG   1          1HD       ARG   1  27.212  10.428 -12.411
   11    HE   ARG   1           HE       ARG   1  26.653  11.121 -15.111
   12   1HH1  ARG   1          1HH1      ARG   1  25.080  12.569 -15.753
   13   2HH1  ARG   1          2HH1      ARG   1  24.313  13.608 -14.580
   14   1HH2  ARG   1          1HH2      ARG   1  26.105  12.339 -11.938
   15   2HH2  ARG   1          2HH2      ARG   1  24.872  13.473 -12.452
   16    HA   PRO   2           HA       PRO   2  33.057  14.345 -11.626
   17   1HB   PRO   2          2HB       PRO   2  33.836  15.392  -8.973
   18   2HB   PRO   2          1HB       PRO   2  33.954  16.162 -10.568
   19   1HG   PRO   2          2HG       PRO   2  32.176  16.971  -8.739
   20   2HG   PRO   2          1HG       PRO   2  31.814  16.994 -10.474
   21   1HD   PRO   2          1HD       PRO   2  30.934  14.999  -8.399
   22   2HD   PRO   2          2HD       PRO   2  30.008  15.709  -9.739
   23    H    ASP   3           H        ASP   3  35.280  14.167  -9.667
   24    HA   ASP   3           HA       ASP   3  35.739  11.362  -9.731
   25   1HB   ASP   3          2HB       ASP   3  37.597  11.888  -8.088
   26   2HB   ASP   3          1HB       ASP   3  37.621  12.847  -9.565
   27    H    PHE   4           H        PHE   4  35.024  13.379  -6.841
   28    HA   PHE   4           HA       PHE   4  34.650  11.132  -5.100
   29   1HB   PHE   4          2HB       PHE   4  33.350  12.857  -3.687
   30   2HB   PHE   4          1HB       PHE   4  35.039  13.205  -4.025
   31    HD1  PHE   4           HD1      PHE   4  31.548  14.076  -4.852
   32    HD2  PHE   4           HD2      PHE   4  35.687  15.028  -5.494
   33    HE1  PHE   4           HE1      PHE   4  30.895  16.233  -5.885
   34    HE2  PHE   4           HE2      PHE   4  35.032  17.179  -6.527
   35    HZ   PHE   4           HZ       PHE   4  32.637  17.786  -6.721
   36    H    CYS   5           H        CYS   5  33.298  10.405  -7.344
   37    HA   CYS   5           HA       CYS   5  30.518  10.163  -6.306
   38   1HB   CYS   5          2HB       CYS   5  31.208  11.196  -9.072
   39   2HB   CYS   5          1HB       CYS   5  29.594  10.721  -8.558
   40    H    LEU   6           H        LEU   6  33.160   8.609  -7.279
   41    HA   LEU   6           HA       LEU   6  31.687   6.516  -8.832
   42   1HB   LEU   6          2HB       LEU   6  34.628   7.208  -8.693
   43   2HB   LEU   6          1HB       LEU   6  34.024   5.734  -9.448
   44    HG   LEU   6           HG       LEU   6  32.455   7.888 -10.449
   45   1HD1  LEU   6          1HD1      LEU   6  35.442   8.395 -10.477
   46   2HD1  LEU   6          3HD1      LEU   6  34.306   9.185 -11.570
   47   3HD1  LEU   6          2HD1      LEU   6  34.190   9.455  -9.831
   48   1HD2  LEU   6          1HD2      LEU   6  33.094   5.713 -11.548
   49   2HD2  LEU   6          3HD2      LEU   6  33.326   7.125 -12.580
   50   3HD2  LEU   6          2HD2      LEU   6  34.712   6.372 -11.792
   51    H    GLU   7           H        GLU   7  33.994   6.946  -6.130
   52    HA   GLU   7           HA       GLU   7  34.207   4.202  -5.426
   53   1HB   GLU   7          2HB       GLU   7  34.507   5.365  -3.012
   54   2HB   GLU   7          1HB       GLU   7  35.764   5.398  -4.242
   55   1HG   GLU   7          2HG       GLU   7  35.499   7.634  -4.640
   56   2HG   GLU   7          1HG       GLU   7  33.752   7.561  -4.444
   57    HA   PRO   8           HA       PRO   8  29.992   3.459  -4.186
   58   1HB   PRO   8          2HB       PRO   8  30.464   1.001  -2.984
   59   2HB   PRO   8          1HB       PRO   8  30.224   1.248  -4.722
   60   1HG   PRO   8          2HG       PRO   8  32.732   0.852  -3.193
   61   2HG   PRO   8          1HG       PRO   8  32.304   0.320  -4.826
   62   1HD   PRO   8          1HD       PRO   8  33.949   2.453  -4.333
   63   2HD   PRO   8          2HD       PRO   8  32.939   2.319  -5.791
   64    HA   PRO   9           HA       PRO   9  29.353   4.865  -0.069
   65   1HB   PRO   9          2HB       PRO   9  27.678   2.681   0.780
   66   2HB   PRO   9          1HB       PRO   9  27.197   4.308   0.288
   67   1HG   PRO   9          2HG       PRO   9  27.104   1.816  -1.210
   68   2HG   PRO   9          1HG       PRO   9  26.286   3.351  -1.529
   69   1HD   PRO   9          1HD       PRO   9  28.362   2.363  -3.051
   70   2HD   PRO   9          2HD       PRO   9  27.960   4.089  -2.933
   71    H    TYR  10           H        TYR  10  30.634   4.687   1.710
   72    HA   TYR  10           HA       TYR  10  31.658   1.974   2.463
   73   1HB   TYR  10          2HB       TYR  10  33.304   3.632   1.426
   74   2HB   TYR  10          1HB       TYR  10  33.101   4.597   2.885
   75    HD1  TYR  10           HD1      TYR  10  34.300   1.362   1.538
   76    HD2  TYR  10           HD2      TYR  10  34.048   3.921   4.988
   77    HE1  TYR  10           HE1      TYR  10  35.984  -0.038   2.709
   78    HE2  TYR  10           HE2      TYR  10  35.734   2.517   6.148
   79    HH   TYR  10           HH       TYR  10  36.683  -0.542   4.985
   80    H    THR  11           H        THR  11  30.477   1.445   4.263
   81    HA   THR  11           HA       THR  11  29.560   3.457   6.163
   82    HB   THR  11           HB       THR  11  29.495   0.426   6.143
   83    HG1  THR  11           HG1      THR  11  27.439   2.390   6.130
   84   1HG2  THR  11          1HG2      THR  11  29.748   1.358   8.483
   85   2HG2  THR  11          3HG2      THR  11  28.245   2.239   8.218
   86   3HG2  THR  11          2HG2      THR  11  28.250   0.478   8.201
   87    H    GLY  12           H        GLY  12  32.175   1.051   6.038
   88   1HA   GLY  12          1HA       GLY  12  33.544   2.556   8.199
   89   2HA   GLY  12          2HA       GLY  12  34.292   1.364   7.144
   90    HA   PRO  13           HA       PRO  13  34.028  -1.789  10.186
   91   1HB   PRO  13          2HB       PRO  13  35.934  -0.988  12.043
   92   2HB   PRO  13          1HB       PRO  13  36.289  -1.806  10.509
   93   1HG   PRO  13          2HG       PRO  13  36.491   1.067  11.215
   94   2HG   PRO  13          1HG       PRO  13  37.501   0.092  10.136
   95   1HD   PRO  13          1HD       PRO  13  35.615   1.848   9.218
   96   2HD   PRO  13          2HD       PRO  13  36.087   0.388   8.328
   97    H    CYS  14           H        CYS  14  34.183   1.433  11.766
   98    HA   CYS  14           HA       CYS  14  33.007   0.625  14.244
   99   1HB   CYS  14          2HB       CYS  14  32.731   3.330  12.904
  100   2HB   CYS  14          1HB       CYS  14  32.569   2.986  14.626
  101    H    LYS  15           H        LYS  15  30.752   1.221  14.976
  102    HA   LYS  15           HA       LYS  15  28.774   1.170  12.748
  103   1HB   LYS  15          2HB       LYS  15  28.747  -0.682  15.157
  104   2HB   LYS  15          1HB       LYS  15  27.465  -0.567  13.951
  105   1HG   LYS  15          2HG       LYS  15  30.334  -1.248  13.239
  106   2HG   LYS  15          1HG       LYS  15  29.120  -2.472  13.602
  107   1HD   LYS  15          2HD       LYS  15  27.847  -1.972  11.701
  108   2HD   LYS  15          1HD       LYS  15  28.524  -0.353  11.548
  109   1HE   LYS  15          2HE       LYS  15  30.049  -2.932  11.062
  110   2HE   LYS  15          1HE       LYS  15  29.404  -1.878   9.801
  111   1HZ   LYS  15          3HZ       LYS  15  30.769  -0.118  11.281
  112   2HZ   LYS  15          2HZ       LYS  15  31.729  -1.511  11.530
  113   3HZ   LYS  15          1HZ       LYS  15  31.448  -0.922   9.940
  114    H    ALA  16           H        ALA  16  29.203   3.516  13.910
  115    HA   ALA  16           HA       ALA  16  27.521   3.867  16.297
  116   1HB   ALA  16          2HB       ALA  16  28.125   6.234  16.096
  117   2HB   ALA  16          1HB       ALA  16  29.569   5.236  15.928
  118   3HB   ALA  16          3HB       ALA  16  28.815   5.942  14.499
  119    H    ARG  17           H        ARG  17  25.482   4.879  16.312
  120    HA   ARG  17           HA       ARG  17  23.803   4.490  14.014
  121   1HB   ARG  17          2HB       ARG  17  23.478   5.626  16.755
  122   2HB   ARG  17          1HB       ARG  17  22.332   6.203  15.549
  123   1HG   ARG  17          2HG       ARG  17  21.191   4.328  16.186
  124   2HG   ARG  17          1HG       ARG  17  22.232   3.580  14.981
  125   1HD   ARG  17          2HD       ARG  17  23.892   3.404  17.063
  126   2HD   ARG  17          1HD       ARG  17  22.380   3.443  17.969
  127    HE   ARG  17           HE       ARG  17  23.436   1.186  16.590
  128   1HH1  ARG  17          1HH1      ARG  17  22.203  -0.499  15.839
  129   2HH1  ARG  17          2HH1      ARG  17  20.492  -0.312  15.694
  130   1HH2  ARG  17          1HH2      ARG  17  20.489   2.926  16.855
  131   2HH2  ARG  17          2HH2      ARG  17  19.523   1.623  16.264
  132    H    ILE  18           H        ILE  18  25.672   5.904  12.771
  133    HA   ILE  18           HA       ILE  18  24.717   8.728  12.746
  134    HB   ILE  18           HB       ILE  18  27.326   7.506  11.804
  135   1HG1  ILE  18          2HG1      ILE  18  26.681   9.609  13.906
  136   2HG1  ILE  18          1HG1      ILE  18  27.124   7.937  14.239
  137   1HG2  ILE  18          2HG2      ILE  18  26.259  10.331  11.490
  138   2HG2  ILE  18          1HG2      ILE  18  27.944   9.880  11.245
  139   3HG2  ILE  18          3HG2      ILE  18  26.693   9.218  10.194
  140   1HD1  ILE  18          1HD1      ILE  18  29.244   8.461  12.809
  141   2HD1  ILE  18          3HD1      ILE  18  28.839  10.149  13.118
  142   3HD1  ILE  18          2HD1      ILE  18  29.181   9.061  14.464
  143    H    ILE  19           H        ILE  19  22.993   8.691  11.367
  144    HA   ILE  19           HA       ILE  19  23.188   7.348   8.742
  145    HB   ILE  19           HB       ILE  19  20.909   9.164   9.449
  146   1HG1  ILE  19          2HG1      ILE  19  21.345   7.950  11.561
  147   2HG1  ILE  19          1HG1      ILE  19  19.857   7.383  10.807
  148   1HG2  ILE  19          2HG2      ILE  19  21.450   6.771   7.785
  149   2HG2  ILE  19          1HG2      ILE  19  19.864   6.822   8.555
  150   3HG2  ILE  19          3HG2      ILE  19  20.370   8.130   7.487
  151   1HD1  ILE  19          1HD1      ILE  19  22.467   5.997  10.222
  152   2HD1  ILE  19          3HD1      ILE  19  21.574   5.620  11.695
  153   3HD1  ILE  19          2HD1      ILE  19  20.825   5.357  10.120
  154    H    ARG  20           H        ARG  20  23.706   8.409   6.862
  155    HA   ARG  20           HA       ARG  20  23.587  11.387   6.827
  156   1HB   ARG  20          2HB       ARG  20  26.020   9.769   6.002
  157   2HB   ARG  20          1HB       ARG  20  25.851  11.518   5.864
  158   1HG   ARG  20          2HG       ARG  20  25.287  10.525   8.571
  159   2HG   ARG  20          1HG       ARG  20  26.926  10.168   8.036
  160   1HD   ARG  20          2HD       ARG  20  25.609  12.901   8.057
  161   2HD   ARG  20          1HD       ARG  20  26.884  12.347   9.140
  162    HE   ARG  20           HE       ARG  20  27.855  11.992   6.505
  163   1HH1  ARG  20          1HH1      ARG  20  29.126  13.492   5.496
  164   2HH1  ARG  20          2HH1      ARG  20  29.081  15.149   6.013
  165   1HH2  ARG  20          1HH2      ARG  20  26.747  14.567   8.492
  166   2HH2  ARG  20          2HH2      ARG  20  27.758  15.746   7.739
  167    H    TYR  21           H        TYR  21  24.596  11.883   4.323
  168    HA   TYR  21           HA       TYR  21  22.841  10.215   2.547
  169   1HB   TYR  21          2HB       TYR  21  23.598  13.147   2.294
  170   2HB   TYR  21          1HB       TYR  21  22.569  12.257   1.172
  171    HD1  TYR  21           HD1      TYR  21  22.878  13.191   4.775
  172    HD2  TYR  21           HD2      TYR  21  20.253  12.111   1.562
  173    HE1  TYR  21           HE1      TYR  21  20.924  13.664   6.210
  174    HE2  TYR  21           HE2      TYR  21  18.293  12.601   3.000
  175    HH   TYR  21           HH       TYR  21  18.198  12.668   6.009
  176    H    PHE  22           H        PHE  22  23.736   9.486   0.586
  177    HA   PHE  22           HA       PHE  22  26.535  10.338   0.016
  178   1HB   PHE  22          2HB       PHE  22  27.343   8.165  -0.163
  179   2HB   PHE  22          1HB       PHE  22  26.207   7.998   1.171
  180    HD1  PHE  22           HD1      PHE  22  27.113   6.821  -2.071
  181    HD2  PHE  22           HD2      PHE  22  23.772   7.335   0.568
  182    HE1  PHE  22           HE1      PHE  22  25.839   5.129  -3.362
  183    HE2  PHE  22           HE2      PHE  22  22.493   5.647  -0.719
  184    HZ   PHE  22           HZ       PHE  22  23.526   4.544  -2.688
  185    H    TYR  23           H        TYR  23  27.141   9.295  -2.278
  186    HA   TYR  23           HA       TYR  23  24.926  10.111  -4.117
  187   1HB   TYR  23          2HB       TYR  23  26.936  11.439  -4.365
  188   2HB   TYR  23          1HB       TYR  23  27.931   9.990  -4.469
  189    HD1  TYR  23           HD1      TYR  23  28.517   9.206  -6.574
  190    HD2  TYR  23           HD2      TYR  23  24.950  11.543  -6.138
  191    HE1  TYR  23           HE1      TYR  23  28.197   9.166  -9.028
  192    HE2  TYR  23           HE2      TYR  23  24.628  11.507  -8.595
  193    HH   TYR  23           HH       TYR  23  25.885   9.449 -10.578
  194    H    ASN  24           H        ASN  24  23.868   8.424  -5.077
  195    HA   ASN  24           HA       ASN  24  25.151   5.770  -5.205
  196   1HB   ASN  24          2HB       ASN  24  22.756   6.075  -4.515
  197   2HB   ASN  24          1HB       ASN  24  22.397   6.620  -6.150
  198   1HD2  ASN  24          1HD2      ASN  24  21.198   4.264  -5.021
  199   2HD2  ASN  24          2HD2      ASN  24  21.772   2.924  -5.898
  200    H    ALA  25           H        ALA  25  26.790   6.195  -6.805
  201    HA   ALA  25           HA       ALA  25  26.216   7.285  -9.402
  202   1HB   ALA  25          2HB       ALA  25  28.494   7.157  -8.447
  203   2HB   ALA  25          3HB       ALA  25  28.414   6.398 -10.033
  204   3HB   ALA  25          1HB       ALA  25  28.441   5.403  -8.575
  205    H    LYS  26           H        LYS  26  25.371   4.276  -8.049
  206    HA   LYS  26           HA       LYS  26  25.606   2.637 -10.416
  207   1HB   LYS  26          2HB       LYS  26  24.989   2.166  -7.765
  208   2HB   LYS  26          1HB       LYS  26  23.431   1.927  -8.562
  209   1HG   LYS  26          2HG       LYS  26  25.937   0.690  -9.690
  210   2HG   LYS  26          1HG       LYS  26  25.058  -0.098  -8.379
  211   1HD   LYS  26          2HD       LYS  26  22.974   0.073  -9.781
  212   2HD   LYS  26          1HD       LYS  26  23.984   0.645 -11.110
  213   1HE   LYS  26          2HE       LYS  26  25.300  -1.421 -11.033
  214   2HE   LYS  26          1HE       LYS  26  24.339  -1.998  -9.665
  215   1HZ   LYS  26          3HZ       LYS  26  23.161  -1.257 -12.290
  216   2HZ   LYS  26          2HZ       LYS  26  23.608  -2.848 -11.892
  217   3HZ   LYS  26          1HZ       LYS  26  22.393  -2.055 -11.005
  218    H    ALA  27           H        ALA  27  23.252   4.975  -9.330
  219    HA   ALA  27           HA       ALA  27  21.607   4.326 -11.741
  220   1HB   ALA  27          3HB       ALA  27  20.314   3.687  -9.791
  221   2HB   ALA  27          1HB       ALA  27  19.621   5.162 -10.460
  222   3HB   ALA  27          2HB       ALA  27  20.636   5.240  -9.020
  223    H    GLY  28           H        GLY  28  23.359   6.697  -9.977
  224   1HA   GLY  28          1HA       GLY  28  22.716   8.706 -12.058
  225   2HA   GLY  28          2HA       GLY  28  24.007   8.822 -10.865
  226    H    LEU  29           H        LEU  29  22.405   8.301  -8.544
  227    HA   LEU  29           HA       LEU  29  21.124  10.958  -8.292
  228   1HB   LEU  29          2HB       LEU  29  19.550   8.760  -8.915
  229   2HB   LEU  29          1HB       LEU  29  19.437   8.831  -7.155
  230    HG   LEU  29           HG       LEU  29  19.001  11.378  -7.509
  231   1HD1  LEU  29          1HD1      LEU  29  18.830  10.255 -10.271
  232   2HD1  LEU  29          3HD1      LEU  29  17.636  11.465  -9.803
  233   3HD1  LEU  29          2HD1      LEU  29  19.354  11.852  -9.738
  234   1HD2  LEU  29          1HD2      LEU  29  17.172   9.057  -7.899
  235   2HD2  LEU  29          3HD2      LEU  29  17.137  10.325  -6.672
  236   3HD2  LEU  29          2HD2      LEU  29  16.531  10.650  -8.295
  237    H    CYS  30           H        CYS  30  20.903  11.585  -6.054
  238    HA   CYS  30           HA       CYS  30  22.833  10.259  -4.285
  239   1HB   CYS  30          2HB       CYS  30  21.008  12.637  -3.878
  240   2HB   CYS  30          1HB       CYS  30  22.151  12.055  -2.667
  241    H    GLN  31           H        GLN  31  22.255   9.447  -2.148
  242    HA   GLN  31           HA       GLN  31  19.406   8.873  -1.618
  243   1HB   GLN  31          2HB       GLN  31  21.339   6.856  -2.640
  244   2HB   GLN  31          1HB       GLN  31  20.354   6.351  -1.268
  245   1HG   GLN  31          2HG       GLN  31  18.453   6.251  -2.518
  246   2HG   GLN  31          1HG       GLN  31  18.824   7.753  -3.364
  247   1HE2  GLN  31          1HE2      GLN  31  19.564   7.550  -5.495
  248   2HE2  GLN  31          2HE2      GLN  31  20.082   6.097  -6.200
  249    H    THR  32           H        THR  32  19.232   7.666   0.529
  250    HA   THR  32           HA       THR  32  21.137   8.854   2.433
  251    HB   THR  32           HB       THR  32  19.572   7.853   4.134
  252    HG1  THR  32           HG1      THR  32  17.780   6.788   3.379
  253   1HG2  THR  32          1HG2      THR  32  19.223  10.138   3.042
  254   2HG2  THR  32          3HG2      THR  32  18.056   9.346   1.980
  255   3HG2  THR  32          2HG2      THR  32  17.775   9.387   3.722
  256    H    PHE  33           H        PHE  33  22.112   7.487   4.159
  257    HA   PHE  33           HA       PHE  33  22.277   4.612   3.748
  258   1HB   PHE  33          2HB       PHE  33  24.440   4.377   2.898
  259   2HB   PHE  33          1HB       PHE  33  23.838   5.756   1.989
  260    HD1  PHE  33           HD1      PHE  33  26.484   4.555   4.005
  261    HD2  PHE  33           HD2      PHE  33  24.273   8.121   3.099
  262    HE1  PHE  33           HE1      PHE  33  28.365   5.932   4.846
  263    HE2  PHE  33           HE2      PHE  33  26.150   9.501   3.945
  264    HZ   PHE  33           HZ       PHE  33  28.194   8.409   4.821
  265    H    VAL  34           H        VAL  34  24.287   3.798   5.232
  266    HA   VAL  34           HA       VAL  34  24.058   5.352   7.776
  267    HB   VAL  34           HB       VAL  34  24.317   2.374   7.300
  268   1HG1  VAL  34          3HG1      VAL  34  24.395   3.994   9.866
  269   2HG1  VAL  34          2HG1      VAL  34  24.122   2.254   9.820
  270   3HG1  VAL  34          1HG1      VAL  34  25.651   2.920   9.249
  271   1HG2  VAL  34          3HG2      VAL  34  22.113   4.248   8.048
  272   2HG2  VAL  34          2HG2      VAL  34  22.041   2.748   7.125
  273   3HG2  VAL  34          1HG2      VAL  34  22.149   2.694   8.885
  274    H    TYR  35           H        TYR  35  25.921   6.089   8.633
  275    HA   TYR  35           HA       TYR  35  28.489   5.099   7.478
  276   1HB   TYR  35          2HB       TYR  35  28.178   7.483   7.201
  277   2HB   TYR  35          1HB       TYR  35  27.765   7.672   8.903
  278    HD1  TYR  35           HD1      TYR  35  30.505   5.578   7.452
  279    HD2  TYR  35           HD2      TYR  35  29.480   9.108   9.671
  280    HE1  TYR  35           HE1      TYR  35  32.895   5.931   7.995
  281    HE2  TYR  35           HE2      TYR  35  31.874   9.461  10.209
  282    HH   TYR  35           HH       TYR  35  33.911   8.435  10.254
  283    H    GLY  36           H        GLY  36  29.757   3.848   8.737
  284   1HA   GLY  36          1HA       GLY  36  30.649   2.823  10.639
  285   2HA   GLY  36          2HA       GLY  36  29.045   2.996  11.344
  286    H    GLY  37           H        GLY  37  31.122   5.668  10.300
  287   1HA   GLY  37          1HA       GLY  37  31.396   6.458  13.175
  288   2HA   GLY  37          2HA       GLY  37  31.050   7.633  11.911
  289    H    CYS  38           H        CYS  38  33.292   5.027  11.239
  290    HA   CYS  38           HA       CYS  38  35.512   7.048  11.295
  291   1HB   CYS  38          2HB       CYS  38  37.030   5.306  12.133
  292   2HB   CYS  38          1HB       CYS  38  35.678   5.539  13.245
  293    H    ARG  39           H        ARG  39  37.266   6.626   9.835
  294    HA   ARG  39           HA       ARG  39  38.170   6.078   7.760
  295   1HB   ARG  39          2HB       ARG  39  36.785   3.520   8.547
  296   2HB   ARG  39          1HB       ARG  39  37.620   3.658   7.003
  297   1HG   ARG  39          2HG       ARG  39  39.482   4.711   8.719
  298   2HG   ARG  39          1HG       ARG  39  38.734   3.473   9.728
  299   1HD   ARG  39          2HD       ARG  39  39.250   1.747   8.184
  300   2HD   ARG  39          1HD       ARG  39  39.627   2.900   6.900
  301    HE   ARG  39           HE       ARG  39  41.424   3.488   8.969
  302   1HH1  ARG  39          1HH1      ARG  39  43.454   2.570   9.106
  303   2HH1  ARG  39          2HH1      ARG  39  43.771   1.074   8.302
  304   1HH2  ARG  39          1HH2      ARG  39  40.583   0.791   7.025
  305   2HH2  ARG  39          2HH2      ARG  39  42.148   0.066   7.129
  306    H    ALA  40           H        ALA  40  36.028   7.722   7.450
  307    HA   ALA  40           HA       ALA  40  34.015   6.585   5.664
  308   1HB   ALA  40          2HB       ALA  40  33.841   8.679   7.211
  309   2HB   ALA  40          1HB       ALA  40  34.627   9.530   5.882
  310   3HB   ALA  40          3HB       ALA  40  33.070   8.738   5.628
  311    H    LYS  41           H        LYS  41  33.757   8.132   3.521
  312    HA   LYS  41           HA       LYS  41  36.393   8.262   2.123
  313   1HB   LYS  41          2HB       LYS  41  33.881   7.053   0.927
  314   2HB   LYS  41          1HB       LYS  41  35.478   7.120   0.180
  315   1HG   LYS  41          2HG       LYS  41  34.853   5.653   2.766
  316   2HG   LYS  41          1HG       LYS  41  34.957   4.881   1.182
  317   1HD   LYS  41          2HD       LYS  41  37.271   5.306   0.991
  318   2HD   LYS  41          1HD       LYS  41  37.243   6.543   2.245
  319   1HE   LYS  41          2HE       LYS  41  36.389   3.800   3.034
  320   2HE   LYS  41          1HE       LYS  41  38.106   4.043   2.726
  321   1HZ   LYS  41          1HZ       LYS  41  37.132   6.215   4.254
  322   2HZ   LYS  41          3HZ       LYS  41  36.647   4.759   5.025
  323   3HZ   LYS  41          2HZ       LYS  41  38.301   5.044   4.680
  324    H    ARG  42           H        ARG  42  35.598   9.149  -0.356
  325    HA   ARG  42           HA       ARG  42  34.790  11.881   0.220
  326   1HB   ARG  42          2HB       ARG  42  35.139  10.449  -2.432
  327   2HB   ARG  42          1HB       ARG  42  34.876  12.179  -2.253
  328   1HG   ARG  42          2HG       ARG  42  36.954  12.002  -0.615
  329   2HG   ARG  42          1HG       ARG  42  37.297  10.551  -1.560
  330   1HD   ARG  42          2HD       ARG  42  37.152  11.903  -3.641
  331   2HD   ARG  42          1HD       ARG  42  36.895  13.351  -2.665
  332    HE   ARG  42           HE       ARG  42  39.262  12.225  -1.682
  333   1HH1  ARG  42          1HH1      ARG  42  41.286  12.761  -2.474
  334   2HH1  ARG  42          2HH1      ARG  42  41.433  13.435  -4.059
  335   1HH2  ARG  42          1HH2      ARG  42  38.053  13.365  -4.711
  336   2HH2  ARG  42          2HH2      ARG  42  39.615  13.768  -5.320
  337    H    ASN  43           H        ASN  43  33.229   9.051  -1.253
  338    HA   ASN  43           HA       ASN  43  30.768  10.360  -1.979
  339   1HB   ASN  43          2HB       ASN  43  31.714   7.940  -2.522
  340   2HB   ASN  43          1HB       ASN  43  30.836   7.500  -1.062
  341   1HD2  ASN  43          1HD2      ASN  43  30.240   6.731  -3.875
  342   2HD2  ASN  43          2HD2      ASN  43  28.651   7.294  -4.176
  343    H    ASN  44           H        ASN  44  31.021  11.652   0.187
  344    HA   ASN  44           HA       ASN  44  29.088  10.465   2.127
  345   1HB   ASN  44          2HB       ASN  44  31.519  10.100   2.880
  346   2HB   ASN  44          1HB       ASN  44  31.620  11.849   3.049
  347   1HD2  ASN  44          1HD2      ASN  44  30.867   9.026   4.752
  348   2HD2  ASN  44          2HD2      ASN  44  29.958   9.735   6.003
  349    H    PHE  45           H        PHE  45  27.598  11.981   2.759
  350    HA   PHE  45           HA       PHE  45  28.291  14.864   2.598
  351   1HB   PHE  45          2HB       PHE  45  25.898  13.612   1.214
  352   2HB   PHE  45          1HB       PHE  45  26.218  15.343   1.313
  353    HD1  PHE  45           HD1      PHE  45  27.158  12.191  -0.282
  354    HD2  PHE  45           HD2      PHE  45  28.197  16.331   0.199
  355    HE1  PHE  45           HE1      PHE  45  28.695  12.026  -2.223
  356    HE2  PHE  45           HE2      PHE  45  29.732  16.169  -1.740
  357    HZ   PHE  45           HZ       PHE  45  29.984  14.018  -2.949
  358    H    LYS  46           H        LYS  46  26.323  16.176   3.553
  359    HA   LYS  46           HA       LYS  46  25.371  14.646   5.943
  360   1HB   LYS  46          2HB       LYS  46  25.586  16.571   7.228
  361   2HB   LYS  46          1HB       LYS  46  26.828  16.867   6.029
  362   1HG   LYS  46          2HG       LYS  46  25.083  18.100   4.669
  363   2HG   LYS  46          1HG       LYS  46  24.041  18.003   6.093
  364   1HD   LYS  46          2HD       LYS  46  25.060  20.016   6.559
  365   2HD   LYS  46          1HD       LYS  46  26.255  18.943   7.287
  366   1HE   LYS  46          2HE       LYS  46  26.691  19.316   4.419
  367   2HE   LYS  46          1HE       LYS  46  26.761  20.834   5.313
  368   1HZ   LYS  46          3HZ       LYS  46  28.320  19.730   6.866
  369   2HZ   LYS  46          2HZ       LYS  46  28.322  18.364   5.853
  370   3HZ   LYS  46          1HZ       LYS  46  28.917  19.848   5.282
  371    H    SER  47           H        SER  47  24.237  16.315   3.098
  372    HA   SER  47           HA       SER  47  21.438  15.735   3.970
  373   1HB   SER  47          2HB       SER  47  20.652  17.881   3.552
  374   2HB   SER  47          1HB       SER  47  22.261  18.261   4.161
  375    HG   SER  47           HG       SER  47  22.727  19.071   2.276
  376    H    ALA  48           H        ALA  48  19.928  15.617   2.139
  377    HA   ALA  48           HA       ALA  48  21.004  14.166  -0.105
  378   1HB   ALA  48          3HB       ALA  48  18.755  13.649   0.414
  379   2HB   ALA  48          2HB       ALA  48  18.306  15.346   0.564
  380   3HB   ALA  48          1HB       ALA  48  18.606  14.651  -1.028
  381    H    GLU  49           H        GLU  49  19.884  17.475   0.404
  382    HA   GLU  49           HA       GLU  49  20.201  18.378  -2.298
  383   1HB   GLU  49          2HB       GLU  49  20.399  19.919   0.318
  384   2HB   GLU  49          1HB       GLU  49  20.207  20.645  -1.276
  385   1HG   GLU  49          2HG       GLU  49  18.015  20.525  -0.205
  386   2HG   GLU  49          1HG       GLU  49  18.054  19.384  -1.550
  387    H    ASP  50           H        ASP  50  22.392  18.230   0.509
  388    HA   ASP  50           HA       ASP  50  24.605  19.617  -0.599
  389   1HB   ASP  50          2HB       ASP  50  24.283  17.474   1.459
  390   2HB   ASP  50          1HB       ASP  50  25.908  17.856   0.895
  391    H    CYS  51           H        CYS  51  23.957  16.112  -0.617
  392    HA   CYS  51           HA       CYS  51  26.163  15.401  -2.289
  393   1HB   CYS  51          2HB       CYS  51  25.048  13.677  -1.055
  394   2HB   CYS  51          1HB       CYS  51  23.490  14.083  -1.769
  395    H    MET  52           H        MET  52  22.787  16.217  -3.104
  396    HA   MET  52           HA       MET  52  23.024  15.664  -5.911
  397   1HB   MET  52          2HB       MET  52  21.143  17.381  -4.290
  398   2HB   MET  52          1HB       MET  52  20.981  17.194  -6.037
  399   1HG   MET  52          2HG       MET  52  21.040  14.892  -4.060
  400   2HG   MET  52          1HG       MET  52  19.574  15.569  -4.769
  401   1HE   MET  52          3HE       MET  52  18.472  14.549  -6.440
  402   2HE   MET  52          2HE       MET  52  19.239  15.773  -7.456
  403   3HE   MET  52          1HE       MET  52  19.123  14.105  -8.026
  404    H    ARG  53           H        ARG  53  23.278  18.734  -4.099
  405    HA   ARG  53           HA       ARG  53  23.805  20.321  -6.462
  406   1HB   ARG  53          2HB       ARG  53  23.009  21.698  -4.825
  407   2HB   ARG  53          1HB       ARG  53  23.692  20.734  -3.523
  408   1HG   ARG  53          2HG       ARG  53  25.580  22.283  -5.270
  409   2HG   ARG  53          1HG       ARG  53  24.632  23.159  -4.072
  410   1HD   ARG  53          2HD       ARG  53  26.143  20.671  -3.313
  411   2HD   ARG  53          1HD       ARG  53  26.943  22.241  -3.326
  412    HE   ARG  53           HE       ARG  53  24.680  22.678  -1.815
  413   1HH1  ARG  53          1HH1      ARG  53  24.590  22.369   0.400
  414   2HH1  ARG  53          2HH1      ARG  53  25.652  21.209   1.152
  415   1HH2  ARG  53          1HH2      ARG  53  27.224  20.322  -1.798
  416   2HH2  ARG  53          2HH2      ARG  53  27.129  20.107  -0.069
  417    H    THR  54           H        THR  54  25.898  18.451  -4.341
  418    HA   THR  54           HA       THR  54  28.276  19.817  -5.493
  419    HB   THR  54           HB       THR  54  28.563  17.669  -3.437
  420    HG1  THR  54           HG1      THR  54  26.845  18.773  -2.554
  421   1HG2  THR  54          3HG2      THR  54  29.793  20.407  -3.855
  422   2HG2  THR  54          2HG2      THR  54  30.266  19.263  -2.602
  423   3HG2  THR  54          1HG2      THR  54  30.526  18.864  -4.300
  424    H    CYS  55           H        CYS  55  27.457  16.378  -4.775
  425    HA   CYS  55           HA       CYS  55  29.328  15.509  -6.849
  426   1HB   CYS  55          2HB       CYS  55  29.133  14.073  -4.942
  427   2HB   CYS  55          1HB       CYS  55  27.377  14.026  -5.077
  428    H    GLY  56           H        GLY  56  25.802  15.347  -6.402
  429   1HA   GLY  56          1HA       GLY  56  24.087  15.217  -7.993
  430   2HA   GLY  56          2HA       GLY  56  25.176  14.161  -8.890
  431    H    GLY  57           H        GLY  57  24.298  17.544  -8.334
  432   1HA   GLY  57          1HA       GLY  57  25.998  18.653 -10.399
  433   2HA   GLY  57          2HA       GLY  57  24.593  19.458  -9.686
  434    H    ALA  58           H        ALA  58  24.896  16.433 -11.511
  435    HA   ALA  58           HA       ALA  58  22.491  16.911 -13.036
  436   1HB   ALA  58          1HB       ALA  58  25.151  17.286 -14.429
  437   2HB   ALA  58          3HB       ALA  58  23.633  17.004 -15.281
  438   3HB   ALA  58          2HB       ALA  58  23.838  18.457 -14.304

  No H/Q in entry =         438
  Start of MODEL    3
    1    H1   ARG   1          1H        ARG   1  29.081  15.348 -11.553
    2    H2   ARG   1          3H        ARG   1  27.550  14.607 -11.481
    3    H3   ARG   1          2H        ARG   1  28.150  15.431 -10.119
    4    HA   ARG   1           HA       ARG   1  28.938  13.527  -9.383
    5   1HB   ARG   1          2HB       ARG   1  28.851  11.465 -10.821
    6   2HB   ARG   1          1HB       ARG   1  27.315  12.317 -10.696
    7   1HG   ARG   1          2HG       ARG   1  27.747  13.418 -12.871
    8   2HG   ARG   1          1HG       ARG   1  29.277  12.560 -12.998
    9   1HD   ARG   1          2HD       ARG   1  28.263  10.720 -13.781
   10   2HD   ARG   1          1HD       ARG   1  27.136  10.692 -12.430
   11    HE   ARG   1           HE       ARG   1  26.511  11.472 -15.097
   12   1HH1  ARG   1          1HH1      ARG   1  24.880  12.882 -15.655
   13   2HH1  ARG   1          2HH1      ARG   1  24.105  13.858 -14.433
   14   1HH2  ARG   1          1HH2      ARG   1  26.002  12.570 -11.873
   15   2HH2  ARG   1          2HH2      ARG   1  24.721  13.677 -12.323
   16    HA   PRO   2           HA       PRO   2  32.977  14.631 -11.567
   17   1HB   PRO   2          2HB       PRO   2  33.752  15.642  -8.900
   18   2HB   PRO   2          1HB       PRO   2  33.841  16.446 -10.479
   19   1HG   PRO   2          2HG       PRO   2  32.065  17.184  -8.621
   20   2HG   PRO   2          1HG       PRO   2  31.686  17.232 -10.352
   21   1HD   PRO   2          1HD       PRO   2  30.876  15.172  -8.309
   22   2HD   PRO   2          2HD       PRO   2  29.912  15.901  -9.613
   23    H    ASP   3           H        ASP   3  35.187  14.464  -9.565
   24    HA   ASP   3           HA       ASP   3  35.713  11.669  -9.709
   25   1HB   ASP   3          2HB       ASP   3  37.560  12.185  -8.053
   26   2HB   ASP   3          1HB       ASP   3  37.562  13.189  -9.500
   27    H    PHE   4           H        PHE   4  34.931  13.605  -6.784
   28    HA   PHE   4           HA       PHE   4  34.593  11.301  -5.099
   29   1HB   PHE   4          2HB       PHE   4  33.253  12.971  -3.645
   30   2HB   PHE   4          1HB       PHE   4  34.943  13.351  -3.965
   31    HD1  PHE   4           HD1      PHE   4  31.455  14.244  -4.719
   32    HD2  PHE   4           HD2      PHE   4  35.574  15.175  -5.478
   33    HE1  PHE   4           HE1      PHE   4  30.778  16.420  -5.699
   34    HE2  PHE   4           HE2      PHE   4  34.901  17.340  -6.471
   35    HZ   PHE   4           HZ       PHE   4  32.504  17.966  -6.577
   36    H    CYS   5           H        CYS   5  33.296  10.571  -7.335
   37    HA   CYS   5           HA       CYS   5  30.496  10.289  -6.384
   38   1HB   CYS   5          2HB       CYS   5  31.231  11.334  -9.134
   39   2HB   CYS   5          1HB       CYS   5  29.611  10.856  -8.638
   40    H    LEU   6           H        LEU   6  33.198   8.795  -7.299
   41    HA   LEU   6           HA       LEU   6  31.801   6.686  -8.910
   42   1HB   LEU   6          2HB       LEU   6  34.722   7.430  -8.664
   43   2HB   LEU   6          1HB       LEU   6  34.159   5.972  -9.484
   44    HG   LEU   6           HG       LEU   6  32.622   8.238 -10.390
   45   1HD1  LEU   6          1HD1      LEU   6  35.628   8.516 -10.420
   46   2HD1  LEU   6          3HD1      LEU   6  34.606   9.307 -11.620
   47   3HD1  LEU   6          2HD1      LEU   6  34.426   9.704  -9.911
   48   1HD2  LEU   6          1HD2      LEU   6  32.972   6.066 -11.559
   49   2HD2  LEU   6          3HD2      LEU   6  33.388   7.449 -12.572
   50   3HD2  LEU   6          2HD2      LEU   6  34.664   6.500 -11.808
   51    H    GLU   7           H        GLU   7  34.119   7.077  -6.180
   52    HA   GLU   7           HA       GLU   7  34.307   4.340  -5.490
   53   1HB   GLU   7          2HB       GLU   7  34.525   5.474  -3.049
   54   2HB   GLU   7          1HB       GLU   7  35.821   5.528  -4.238
   55   1HG   GLU   7          2HG       GLU   7  35.536   7.766  -4.645
   56   2HG   GLU   7          1HG       GLU   7  33.788   7.680  -4.460
   57    HA   PRO   8           HA       PRO   8  30.079   3.532  -4.341
   58   1HB   PRO   8          2HB       PRO   8  30.523   1.071  -3.171
   59   2HB   PRO   8          1HB       PRO   8  30.397   1.334  -4.922
   60   1HG   PRO   8          2HG       PRO   8  32.819   1.012  -3.225
   61   2HG   PRO   8          1HG       PRO   8  32.493   0.403  -4.858
   62   1HD   PRO   8          1HD       PRO   8  34.062   2.586  -4.397
   63   2HD   PRO   8          2HD       PRO   8  33.080   2.409  -5.871
   64    HA   PRO   9           HA       PRO   9  29.314   4.820  -0.193
   65   1HB   PRO   9          2HB       PRO   9  27.855   2.357   0.460
   66   2HB   PRO   9          1HB       PRO   9  27.258   4.018   0.352
   67   1HG   PRO   9          2HG       PRO   9  26.928   1.927  -1.518
   68   2HG   PRO   9          1HG       PRO   9  26.411   3.599  -1.676
   69   1HD   PRO   9          1HD       PRO   9  28.438   2.330  -3.184
   70   2HD   PRO   9          2HD       PRO   9  28.072   4.065  -3.155
   71    H    TYR  10           H        TYR  10  30.398   4.590   1.788
   72    HA   TYR  10           HA       TYR  10  31.643   1.945   2.391
   73   1HB   TYR  10          2HB       TYR  10  33.245   3.656   1.362
   74   2HB   TYR  10          1HB       TYR  10  33.038   4.591   2.840
   75    HD1  TYR  10           HD1      TYR  10  34.335   1.440   1.407
   76    HD2  TYR  10           HD2      TYR  10  33.969   3.853   4.949
   77    HE1  TYR  10           HE1      TYR  10  36.050   0.049   2.537
   78    HE2  TYR  10           HE2      TYR  10  35.685   2.455   6.072
   79    HH   TYR  10           HH       TYR  10  36.739  -0.527   4.797
   80    H    THR  11           H        THR  11  30.599   1.337   4.229
   81    HA   THR  11           HA       THR  11  29.594   3.309   6.145
   82    HB   THR  11           HB       THR  11  29.590   0.281   6.057
   83    HG1  THR  11           HG1      THR  11  27.498   2.206   6.114
   84   1HG2  THR  11          1HG2      THR  11  29.860   1.103   8.417
   85   2HG2  THR  11          3HG2      THR  11  28.372   2.031   8.214
   86   3HG2  THR  11          2HG2      THR  11  28.335   0.270   8.130
   87    H    GLY  12           H        GLY  12  32.191   0.857   6.054
   88   1HA   GLY  12          1HA       GLY  12  33.576   2.392   8.196
   89   2HA   GLY  12          2HA       GLY  12  34.328   1.206   7.136
   90    HA   PRO  13           HA       PRO  13  34.089  -1.960  10.170
   91   1HB   PRO  13          2HB       PRO  13  35.963  -1.135  12.051
   92   2HB   PRO  13          1HB       PRO  13  36.343  -1.955  10.524
   93   1HG   PRO  13          2HG       PRO  13  36.503   0.924  11.220
   94   2HG   PRO  13          1HG       PRO  13  37.539  -0.046  10.159
   95   1HD   PRO  13          1HD       PRO  13  35.653   1.681   9.196
   96   2HD   PRO  13          2HD       PRO  13  36.137   0.208   8.332
   97    H    CYS  14           H        CYS  14  34.110   1.275  11.721
   98    HA   CYS  14           HA       CYS  14  32.972   0.444  14.211
   99   1HB   CYS  14          2HB       CYS  14  32.592   3.118  12.826
  100   2HB   CYS  14          1HB       CYS  14  32.393   2.795  14.547
  101    H    LYS  15           H        LYS  15  30.703   0.917  14.933
  102    HA   LYS  15           HA       LYS  15  28.725   0.762  12.723
  103   1HB   LYS  15          2HB       LYS  15  28.777  -1.062  15.146
  104   2HB   LYS  15          1HB       LYS  15  27.498  -1.022  13.931
  105   1HG   LYS  15          2HG       LYS  15  30.402  -1.543  13.232
  106   2HG   LYS  15          1HG       LYS  15  29.260  -2.838  13.597
  107   1HD   LYS  15          2HD       LYS  15  27.952  -2.402  11.695
  108   2HD   LYS  15          1HD       LYS  15  28.560  -0.757  11.532
  109   1HE   LYS  15          2HE       LYS  15  30.192  -3.273  11.058
  110   2HE   LYS  15          1HE       LYS  15  29.503  -2.252   9.793
  111   1HZ   LYS  15          3HZ       LYS  15  30.793  -0.425  11.252
  112   2HZ   LYS  15          2HZ       LYS  15  31.806  -1.775  11.528
  113   3HZ   LYS  15          1HZ       LYS  15  31.510  -1.222   9.929
  114    H    ALA  16           H        ALA  16  28.972   3.125  13.752
  115    HA   ALA  16           HA       ALA  16  27.244   3.438  16.129
  116   1HB   ALA  16          1HB       ALA  16  29.395   4.769  15.704
  117   2HB   ALA  16          3HB       ALA  16  28.487   5.638  14.472
  118   3HB   ALA  16          2HB       ALA  16  27.974   5.707  16.158
  119    H    ARG  17           H        ARG  17  25.211   4.360  16.022
  120    HA   ARG  17           HA       ARG  17  23.726   4.067  13.584
  121   1HB   ARG  17          2HB       ARG  17  23.118   5.028  16.349
  122   2HB   ARG  17          1HB       ARG  17  22.017   5.530  15.069
  123   1HG   ARG  17          2HG       ARG  17  21.030   3.528  15.561
  124   2HG   ARG  17          1HG       ARG  17  22.231   2.932  14.420
  125   1HD   ARG  17          2HD       ARG  17  23.771   2.741  16.513
  126   2HD   ARG  17          1HD       ARG  17  22.272   2.815  17.435
  127    HE   ARG  17           HE       ARG  17  23.294   0.509  16.114
  128   1HH1  ARG  17          1HH1      ARG  17  22.042  -1.192  15.413
  129   2HH1  ARG  17          2HH1      ARG  17  20.331  -0.996  15.275
  130   1HH2  ARG  17          1HH2      ARG  17  20.354   2.268  16.356
  131   2HH2  ARG  17          2HH2      ARG  17  19.380   0.958  15.798
  132    H    ILE  18           H        ILE  18  25.569   5.621  12.566
  133    HA   ILE  18           HA       ILE  18  24.544   8.422  12.667
  134    HB   ILE  18           HB       ILE  18  27.147   7.321  11.571
  135   1HG1  ILE  18          2HG1      ILE  18  26.462   8.932  14.056
  136   2HG1  ILE  18          1HG1      ILE  18  27.121   7.298  14.004
  137   1HG2  ILE  18          2HG2      ILE  18  26.092  10.161  11.776
  138   2HG2  ILE  18          1HG2      ILE  18  27.758   9.745  11.374
  139   3HG2  ILE  18          3HG2      ILE  18  26.449   9.275  10.292
  140   1HD1  ILE  18          2HD1      ILE  18  29.063   8.424  12.637
  141   2HD1  ILE  18          1HD1      ILE  18  28.484   9.905  13.400
  142   3HD1  ILE  18          3HD1      ILE  18  29.043   8.559  14.395
  143    H    ILE  19           H        ILE  19  22.758   8.223  11.292
  144    HA   ILE  19           HA       ILE  19  22.998   7.005   8.641
  145    HB   ILE  19           HB       ILE  19  20.780   8.914   9.295
  146   1HG1  ILE  19          2HG1      ILE  19  21.179   7.577  11.391
  147   2HG1  ILE  19          1HG1      ILE  19  19.616   7.260  10.643
  148   1HG2  ILE  19          2HG2      ILE  19  21.162   6.323   7.809
  149   2HG2  ILE  19          1HG2      ILE  19  19.547   6.891   8.233
  150   3HG2  ILE  19          3HG2      ILE  19  20.585   7.865   7.192
  151   1HD1  ILE  19          3HD1      ILE  19  22.070   5.551  10.142
  152   2HD1  ILE  19          2HD1      ILE  19  20.860   5.178  11.367
  153   3HD1  ILE  19          1HD1      ILE  19  20.407   5.202   9.665
  154    H    ARG  20           H        ARG  20  23.539   8.068   6.760
  155    HA   ARG  20           HA       ARG  20  23.589  11.039   6.742
  156   1HB   ARG  20          2HB       ARG  20  25.947   9.324   5.904
  157   2HB   ARG  20          1HB       ARG  20  25.858  11.080   5.795
  158   1HG   ARG  20          2HG       ARG  20  25.322   9.933   8.482
  159   2HG   ARG  20          1HG       ARG  20  26.972   9.755   7.896
  160   1HD   ARG  20          2HD       ARG  20  25.429  12.357   8.112
  161   2HD   ARG  20          1HD       ARG  20  26.753  11.842   9.155
  162    HE   ARG  20           HE       ARG  20  27.754  11.734   6.521
  163   1HH1  ARG  20          1HH1      ARG  20  28.896  13.383   5.609
  164   2HH1  ARG  20          2HH1      ARG  20  28.693  15.003   6.195
  165   1HH2  ARG  20          1HH2      ARG  20  26.372  14.107   8.590
  166   2HH2  ARG  20          2HH2      ARG  20  27.286  15.404   7.913
  167    H    TYR  21           H        TYR  21  24.492  11.619   4.320
  168    HA   TYR  21           HA       TYR  21  22.811   9.993   2.444
  169   1HB   TYR  21          2HB       TYR  21  23.528  12.941   2.338
  170   2HB   TYR  21          1HB       TYR  21  22.557  12.088   1.141
  171    HD1  TYR  21           HD1      TYR  21  22.714  12.845   4.795
  172    HD2  TYR  21           HD2      TYR  21  20.236  11.916   1.424
  173    HE1  TYR  21           HE1      TYR  21  20.699  13.222   6.173
  174    HE2  TYR  21           HE2      TYR  21  18.215  12.306   2.804
  175    HH   TYR  21           HH       TYR  21  17.966  12.172   5.747
  176    H    PHE  22           H        PHE  22  23.703   9.500   0.386
  177    HA   PHE  22           HA       PHE  22  26.502  10.383  -0.103
  178   1HB   PHE  22          2HB       PHE  22  27.375   8.224  -0.333
  179   2HB   PHE  22          1HB       PHE  22  26.279   8.039   1.030
  180    HD1  PHE  22           HD1      PHE  22  27.099   6.909  -2.265
  181    HD2  PHE  22           HD2      PHE  22  23.867   7.260   0.540
  182    HE1  PHE  22           HE1      PHE  22  25.825   5.190  -3.526
  183    HE2  PHE  22           HE2      PHE  22  22.587   5.546  -0.720
  184    HZ   PHE  22           HZ       PHE  22  23.565   4.515  -2.756
  185    H    TYR  23           H        TYR  23  27.148   9.369  -2.408
  186    HA   TYR  23           HA       TYR  23  24.918  10.132  -4.249
  187   1HB   TYR  23          2HB       TYR  23  26.907  11.509  -4.467
  188   2HB   TYR  23          1HB       TYR  23  27.926  10.079  -4.613
  189    HD1  TYR  23           HD1      TYR  23  28.511   9.363  -6.744
  190    HD2  TYR  23           HD2      TYR  23  24.900  11.615  -6.220
  191    HE1  TYR  23           HE1      TYR  23  28.167   9.384  -9.196
  192    HE2  TYR  23           HE2      TYR  23  24.557  11.630  -8.675
  193    HH   TYR  23           HH       TYR  23  25.781   9.659 -10.697
  194    H    ASN  24           H        ASN  24  23.907   8.435  -5.237
  195    HA   ASN  24           HA       ASN  24  25.266   5.815  -5.381
  196   1HB   ASN  24          2HB       ASN  24  22.870   6.032  -4.662
  197   2HB   ASN  24          1HB       ASN  24  22.475   6.575  -6.289
  198   1HD2  ASN  24          1HD2      ASN  24  21.355   4.179  -5.192
  199   2HD2  ASN  24          2HD2      ASN  24  21.977   2.862  -6.071
  200    H    ALA  25           H        ALA  25  26.867   6.321  -7.000
  201    HA   ALA  25           HA       ALA  25  26.206   7.401  -9.581
  202   1HB   ALA  25          3HB       ALA  25  28.424   6.363 -10.242
  203   2HB   ALA  25          2HB       ALA  25  28.490   7.455  -8.860
  204   3HB   ALA  25          1HB       ALA  25  28.516   5.714  -8.604
  205    H    LYS  26           H        LYS  26  25.572   4.329  -8.215
  206    HA   LYS  26           HA       LYS  26  25.801   2.721 -10.586
  207   1HB   LYS  26          2HB       LYS  26  25.246   2.249  -7.915
  208   2HB   LYS  26          1HB       LYS  26  23.707   1.900  -8.704
  209   1HG   LYS  26          2HG       LYS  26  26.290   0.825  -9.817
  210   2HG   LYS  26          1HG       LYS  26  25.453  -0.015  -8.512
  211   1HD   LYS  26          2HD       LYS  26  23.385  -0.036  -9.924
  212   2HD   LYS  26          1HD       LYS  26  24.314   0.669 -11.240
  213   1HE   LYS  26          2HE       LYS  26  25.877  -1.288 -11.102
  214   2HE   LYS  26          1HE       LYS  26  24.774  -2.020  -9.931
  215   1HZ   LYS  26          3HZ       LYS  26  22.995  -1.630 -11.686
  216   2HZ   LYS  26          2HZ       LYS  26  24.271  -1.368 -12.776
  217   3HZ   LYS  26          1HZ       LYS  26  24.114  -2.871 -11.994
  218    H    ALA  27           H        ALA  27  23.434   5.019  -9.515
  219    HA   ALA  27           HA       ALA  27  21.746   4.278 -11.862
  220   1HB   ALA  27          1HB       ALA  27  20.399   3.643 -10.016
  221   2HB   ALA  27          2HB       ALA  27  19.798   5.231 -10.484
  222   3HB   ALA  27          3HB       ALA  27  20.862   5.070  -9.087
  223    H    GLY  28           H        GLY  28  23.476   6.709 -10.169
  224   1HA   GLY  28          1HA       GLY  28  22.754   8.679 -12.266
  225   2HA   GLY  28          2HA       GLY  28  24.064   8.828 -11.100
  226    H    LEU  29           H        LEU  29  22.501   8.298  -8.743
  227    HA   LEU  29           HA       LEU  29  21.254  10.961  -8.458
  228   1HB   LEU  29          2HB       LEU  29  19.623   8.853  -9.182
  229   2HB   LEU  29          1HB       LEU  29  19.501   8.820  -7.423
  230    HG   LEU  29           HG       LEU  29  19.095  11.371  -7.588
  231   1HD1  LEU  29          1HD1      LEU  29  18.783  10.488 -10.460
  232   2HD1  LEU  29          3HD1      LEU  29  17.944  11.905  -9.830
  233   3HD1  LEU  29          2HD1      LEU  29  19.707  11.852  -9.829
  234   1HD2  LEU  29          1HD2      LEU  29  17.105   9.340  -8.637
  235   2HD2  LEU  29          3HD2      LEU  29  17.312   9.859  -6.963
  236   3HD2  LEU  29          2HD2      LEU  29  16.673  10.983  -8.164
  237    H    CYS  30           H        CYS  30  20.996  11.537  -6.197
  238    HA   CYS  30           HA       CYS  30  22.900  10.166  -4.449
  239   1HB   CYS  30          2HB       CYS  30  21.023  12.491  -3.964
  240   2HB   CYS  30          1HB       CYS  30  22.178  11.891  -2.774
  241    H    GLN  31           H        GLN  31  22.296   9.358  -2.288
  242    HA   GLN  31           HA       GLN  31  19.463   8.662  -1.835
  243   1HB   GLN  31          2HB       GLN  31  21.458   6.735  -2.881
  244   2HB   GLN  31          1HB       GLN  31  20.545   6.168  -1.484
  245   1HG   GLN  31          2HG       GLN  31  18.619   5.973  -2.677
  246   2HG   GLN  31          1HG       GLN  31  18.875   7.506  -3.509
  247   1HE2  GLN  31          1HE2      GLN  31  19.517   7.363  -5.677
  248   2HE2  GLN  31          2HE2      GLN  31  20.102   5.953  -6.418
  249    H    THR  32           H        THR  32  19.353   7.300   0.270
  250    HA   THR  32           HA       THR  32  21.160   8.566   2.241
  251    HB   THR  32           HB       THR  32  19.541   7.643   3.908
  252    HG1  THR  32           HG1      THR  32  17.737   6.549   3.098
  253   1HG2  THR  32          3HG2      THR  32  19.122   9.850   2.781
  254   2HG2  THR  32          2HG2      THR  32  18.123   9.010   1.599
  255   3HG2  THR  32          1HG2      THR  32  17.645   9.036   3.296
  256    H    PHE  33           H        PHE  33  22.136   7.224   3.959
  257    HA   PHE  33           HA       PHE  33  22.282   4.332   3.560
  258   1HB   PHE  33          2HB       PHE  33  24.478   4.092   2.780
  259   2HB   PHE  33          1HB       PHE  33  23.886   5.451   1.835
  260    HD1  PHE  33           HD1      PHE  33  26.491   4.305   3.930
  261    HD2  PHE  33           HD2      PHE  33  24.289   7.834   2.908
  262    HE1  PHE  33           HE1      PHE  33  28.351   5.696   4.755
  263    HE2  PHE  33           HE2      PHE  33  26.149   9.236   3.748
  264    HZ   PHE  33           HZ       PHE  33  28.181   8.166   4.673
  265    H    VAL  34           H        VAL  34  24.346   3.559   5.073
  266    HA   VAL  34           HA       VAL  34  24.004   5.086   7.623
  267    HB   VAL  34           HB       VAL  34  24.190   2.110   7.105
  268   1HG1  VAL  34          3HG1      VAL  34  24.522   3.651   9.687
  269   2HG1  VAL  34          2HG1      VAL  34  24.055   1.951   9.652
  270   3HG1  VAL  34          1HG1      VAL  34  25.613   2.449   8.994
  271   1HG2  VAL  34          2HG2      VAL  34  21.966   3.584   7.153
  272   2HG2  VAL  34          1HG2      VAL  34  22.004   1.995   7.907
  273   3HG2  VAL  34          3HG2      VAL  34  22.180   3.446   8.894
  274    H    TYR  35           H        TYR  35  25.878   5.951   8.422
  275    HA   TYR  35           HA       TYR  35  28.472   4.934   7.364
  276   1HB   TYR  35          2HB       TYR  35  28.151   7.321   7.147
  277   2HB   TYR  35          1HB       TYR  35  27.705   7.455   8.847
  278    HD1  TYR  35           HD1      TYR  35  30.473   5.446   7.315
  279    HD2  TYR  35           HD2      TYR  35  29.393   8.821   9.750
  280    HE1  TYR  35           HE1      TYR  35  32.865   5.800   7.893
  281    HE2  TYR  35           HE2      TYR  35  31.781   9.170  10.323
  282    HH   TYR  35           HH       TYR  35  33.829   8.197  10.300
  283    H    GLY  36           H        GLY  36  29.809   3.748   8.658
  284   1HA   GLY  36          1HA       GLY  36  30.605   2.651  10.560
  285   2HA   GLY  36          2HA       GLY  36  28.986   2.826  11.228
  286    H    GLY  37           H        GLY  37  31.180   5.450  10.273
  287   1HA   GLY  37          1HA       GLY  37  31.408   6.180  13.164
  288   2HA   GLY  37          2HA       GLY  37  31.028   7.395  11.947
  289    H    CYS  38           H        CYS  38  33.293   4.795  11.260
  290    HA   CYS  38           HA       CYS  38  35.491   6.836  11.288
  291   1HB   CYS  38          2HB       CYS  38  37.029   5.019  12.001
  292   2HB   CYS  38          1HB       CYS  38  35.765   5.331  13.191
  293    H    ARG  39           H        ARG  39  37.235   6.424   9.808
  294    HA   ARG  39           HA       ARG  39  38.113   5.923   7.714
  295   1HB   ARG  39          2HB       ARG  39  36.648   3.369   8.381
  296   2HB   ARG  39          1HB       ARG  39  37.568   3.552   6.890
  297   1HG   ARG  39          2HG       ARG  39  39.309   4.512   8.832
  298   2HG   ARG  39          1HG       ARG  39  38.529   3.143   9.626
  299   1HD   ARG  39          2HD       ARG  39  39.378   1.609   8.129
  300   2HD   ARG  39          1HD       ARG  39  39.423   2.770   6.802
  301    HE   ARG  39           HE       ARG  39  41.318   3.693   8.651
  302   1HH1  ARG  39          1HH1      ARG  39  43.476   3.103   8.573
  303   2HH1  ARG  39          2HH1      ARG  39  43.937   1.657   7.745
  304   1HH2  ARG  39          1HH2      ARG  39  40.711   0.857   6.820
  305   2HH2  ARG  39          2HH2      ARG  39  42.372   0.385   6.756
  306    H    ALA  40           H        ALA  40  35.977   7.612   7.488
  307    HA   ALA  40           HA       ALA  40  33.952   6.560   5.668
  308   1HB   ALA  40          2HB       ALA  40  33.814   8.619   7.270
  309   2HB   ALA  40          1HB       ALA  40  34.605   9.489   5.956
  310   3HB   ALA  40          3HB       ALA  40  33.037   8.723   5.691
  311    H    LYS  41           H        LYS  41  33.728   8.150   3.554
  312    HA   LYS  41           HA       LYS  41  36.373   8.296   2.177
  313   1HB   LYS  41          2HB       LYS  41  33.887   7.069   0.959
  314   2HB   LYS  41          1HB       LYS  41  35.480   7.160   0.214
  315   1HG   LYS  41          2HG       LYS  41  34.864   5.661   2.784
  316   2HG   LYS  41          1HG       LYS  41  34.976   4.908   1.192
  317   1HD   LYS  41          2HD       LYS  41  37.288   5.366   1.003
  318   2HD   LYS  41          1HD       LYS  41  37.247   6.573   2.287
  319   1HE   LYS  41          2HE       LYS  41  36.418   3.795   2.999
  320   2HE   LYS  41          1HE       LYS  41  38.135   4.078   2.721
  321   1HZ   LYS  41          1HZ       LYS  41  37.127   6.199   4.280
  322   2HZ   LYS  41          3HZ       LYS  41  36.609   4.730   5.003
  323   3HZ   LYS  41          2HZ       LYS  41  38.275   5.007   4.717
  324    H    ARG  42           H        ARG  42  35.597   9.201  -0.303
  325    HA   ARG  42           HA       ARG  42  34.737  11.907   0.300
  326   1HB   ARG  42          2HB       ARG  42  35.190  10.496  -2.342
  327   2HB   ARG  42          1HB       ARG  42  34.796  12.204  -2.199
  328   1HG   ARG  42          2HG       ARG  42  36.842  12.206  -0.512
  329   2HG   ARG  42          1HG       ARG  42  37.314  10.769  -1.423
  330   1HD   ARG  42          2HD       ARG  42  37.101  12.081  -3.533
  331   2HD   ARG  42          1HD       ARG  42  36.748  13.521  -2.576
  332    HE   ARG  42           HE       ARG  42  39.167  12.546  -1.555
  333   1HH1  ARG  42          1HH1      ARG  42  41.169  13.199  -2.335
  334   2HH1  ARG  42          2HH1      ARG  42  41.289  13.864  -3.927
  335   1HH2  ARG  42          1HH2      ARG  42  37.926  13.577  -4.607
  336   2HH2  ARG  42          2HH2      ARG  42  39.465  14.070  -5.208
  337    H    ASN  43           H        ASN  43  33.207   9.087  -1.247
  338    HA   ASN  43           HA       ASN  43  30.749  10.404  -1.957
  339   1HB   ASN  43          2HB       ASN  43  31.714   7.951  -2.464
  340   2HB   ASN  43          1HB       ASN  43  30.715   7.546  -1.070
  341   1HD2  ASN  43          1HD2      ASN  43  30.303   6.809  -3.932
  342   2HD2  ASN  43          2HD2      ASN  43  28.753   7.418  -4.330
  343    H    ASN  44           H        ASN  44  30.972  11.675   0.239
  344    HA   ASN  44           HA       ASN  44  29.034  10.432   2.142
  345   1HB   ASN  44          2HB       ASN  44  31.473  10.106   2.899
  346   2HB   ASN  44          1HB       ASN  44  31.524  11.853   3.114
  347   1HD2  ASN  44          1HD2      ASN  44  30.831   8.970   4.746
  348   2HD2  ASN  44          2HD2      ASN  44  29.891   9.626   6.004
  349    H    PHE  45           H        PHE  45  27.507  11.898   2.789
  350    HA   PHE  45           HA       PHE  45  28.132  14.802   2.739
  351   1HB   PHE  45          2HB       PHE  45  25.822  13.534   1.225
  352   2HB   PHE  45          1HB       PHE  45  26.040  15.269   1.450
  353    HD1  PHE  45           HD1      PHE  45  26.992  12.372  -0.478
  354    HD2  PHE  45           HD2      PHE  45  28.175  16.358   0.603
  355    HE1  PHE  45           HE1      PHE  45  28.567  12.424  -2.390
  356    HE2  PHE  45           HE2      PHE  45  29.747  16.406  -1.314
  357    HZ   PHE  45           HZ       PHE  45  29.943  14.440  -2.805
  358    H    LYS  46           H        LYS  46  26.069  16.005   3.666
  359    HA   LYS  46           HA       LYS  46  25.100  14.345   5.950
  360   1HB   LYS  46          2HB       LYS  46  25.097  16.245   7.311
  361   2HB   LYS  46          1HB       LYS  46  26.504  16.522   6.293
  362   1HG   LYS  46          2HG       LYS  46  25.147  17.943   4.794
  363   2HG   LYS  46          1HG       LYS  46  23.741  17.671   5.824
  364   1HD   LYS  46          2HD       LYS  46  24.386  19.527   6.938
  365   2HD   LYS  46          1HD       LYS  46  25.644  18.515   7.645
  366   1HE   LYS  46          2HE       LYS  46  26.165  19.756   4.965
  367   2HE   LYS  46          1HE       LYS  46  26.245  20.785   6.393
  368   1HZ   LYS  46          2HZ       LYS  46  27.667  18.192   6.209
  369   2HZ   LYS  46          1HZ       LYS  46  28.372  19.660   5.726
  370   3HZ   LYS  46          3HZ       LYS  46  27.907  19.438   7.344
  371    H    SER  47           H        SER  47  24.019  15.989   3.114
  372    HA   SER  47           HA       SER  47  21.212  15.372   3.908
  373   1HB   SER  47          2HB       SER  47  20.384  17.513   3.503
  374   2HB   SER  47          1HB       SER  47  21.943  17.896   4.227
  375    HG   SER  47           HG       SER  47  22.542  18.759   2.401
  376    H    ALA  48           H        ALA  48  19.739  15.334   2.031
  377    HA   ALA  48           HA       ALA  48  20.881  13.967  -0.240
  378   1HB   ALA  48          3HB       ALA  48  18.599  13.467   0.297
  379   2HB   ALA  48          2HB       ALA  48  18.157  15.174   0.321
  380   3HB   ALA  48          1HB       ALA  48  18.531  14.382  -1.209
  381    H    GLU  49           H        GLU  49  19.759  17.248   0.404
  382    HA   GLU  49           HA       GLU  49  20.121  18.282  -2.250
  383   1HB   GLU  49          2HB       GLU  49  20.269  19.686   0.448
  384   2HB   GLU  49          1HB       GLU  49  20.122  20.497  -1.110
  385   1HG   GLU  49          2HG       GLU  49  17.899  20.333  -0.100
  386   2HG   GLU  49          1HG       GLU  49  17.968  19.274  -1.508
  387    H    ASP  50           H        ASP  50  22.246  17.994   0.598
  388    HA   ASP  50           HA       ASP  50  24.492  19.418  -0.373
  389   1HB   ASP  50          2HB       ASP  50  24.093  17.172   1.555
  390   2HB   ASP  50          1HB       ASP  50  25.739  17.547   1.051
  391    H    CYS  51           H        CYS  51  23.855  15.917  -0.577
  392    HA   CYS  51           HA       CYS  51  26.096  15.304  -2.238
  393   1HB   CYS  51          2HB       CYS  51  24.973  13.522  -1.088
  394   2HB   CYS  51          1HB       CYS  51  23.430  13.935  -1.831
  395    H    MET  52           H        MET  52  22.736  16.130  -3.067
  396    HA   MET  52           HA       MET  52  23.021  15.696  -5.891
  397   1HB   MET  52          2HB       MET  52  21.097  17.301  -4.214
  398   2HB   MET  52          1HB       MET  52  20.961  17.220  -5.970
  399   1HG   MET  52          2HG       MET  52  20.946  14.843  -4.082
  400   2HG   MET  52          1HG       MET  52  19.539  15.505  -4.912
  401   1HE   MET  52          2HE       MET  52  19.182  15.769  -7.071
  402   2HE   MET  52          1HE       MET  52  19.896  14.953  -8.459
  403   3HE   MET  52          3HE       MET  52  18.812  14.072  -7.374
  404    H    ARG  53           H        ARG  53  23.255  18.689  -3.942
  405    HA   ARG  53           HA       ARG  53  23.795  20.360  -6.250
  406   1HB   ARG  53          2HB       ARG  53  22.991  21.717  -4.611
  407   2HB   ARG  53          1HB       ARG  53  23.579  20.676  -3.320
  408   1HG   ARG  53          2HG       ARG  53  25.562  22.282  -4.918
  409   2HG   ARG  53          1HG       ARG  53  24.622  23.074  -3.658
  410   1HD   ARG  53          2HD       ARG  53  26.026  20.482  -3.075
  411   2HD   ARG  53          1HD       ARG  53  26.916  22.001  -3.005
  412    HE   ARG  53           HE       ARG  53  24.653  22.471  -1.471
  413   1HH1  ARG  53          1HH1      ARG  53  24.528  22.068   0.728
  414   2HH1  ARG  53          2HH1      ARG  53  25.566  20.865   1.445
  415   1HH2  ARG  53          1HH2      ARG  53  27.170  20.085  -1.516
  416   2HH2  ARG  53          2HH2      ARG  53  27.041  19.798   0.201
  417    H    THR  54           H        THR  54  25.856  18.445  -4.140
  418    HA   THR  54           HA       THR  54  28.253  19.868  -5.186
  419    HB   THR  54           HB       THR  54  28.546  17.609  -3.258
  420    HG1  THR  54           HG1      THR  54  26.776  18.635  -2.352
  421   1HG2  THR  54          3HG2      THR  54  29.712  20.393  -3.527
  422   2HG2  THR  54          2HG2      THR  54  30.188  19.216  -2.303
  423   3HG2  THR  54          1HG2      THR  54  30.488  18.884  -4.010
  424    H    CYS  55           H        CYS  55  27.394  16.397  -4.697
  425    HA   CYS  55           HA       CYS  55  29.320  15.669  -6.795
  426   1HB   CYS  55          2HB       CYS  55  29.236  14.146  -4.971
  427   2HB   CYS  55          1HB       CYS  55  27.475  14.078  -5.009
  428    H    GLY  56           H        GLY  56  25.804  15.406  -6.310
  429   1HA   GLY  56          1HA       GLY  56  24.070  15.282  -7.883
  430   2HA   GLY  56          2HA       GLY  56  25.164  14.255  -8.810
  431    H    GLY  57           H        GLY  57  24.298  17.641  -8.166
  432   1HA   GLY  57          1HA       GLY  57  25.923  18.780 -10.276
  433   2HA   GLY  57          2HA       GLY  57  24.551  19.578  -9.498
  434    H    ALA  58           H        ALA  58  24.742  16.568 -11.356
  435    HA   ALA  58           HA       ALA  58  22.309  17.099 -12.804
  436   1HB   ALA  58          1HB       ALA  58  24.931  17.432 -14.285
  437   2HB   ALA  58          3HB       ALA  58  23.380  17.177 -15.083
  438   3HB   ALA  58          2HB       ALA  58  23.641  18.625 -14.114

  No H/Q in entry =         438