*HEADER    HYDROLASE INHIBITOR                     02-JAN-03   1OA6
*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 1OA6    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  29.124  15.004 -11.856
    2    H2   ARG   1          3H        ARG   1  27.607  14.236 -11.897
    3    H3   ARG   1          2H        ARG   1  28.079  15.095 -10.504
    4    HA   ARG   1           HA       ARG   1  28.887  13.226  -9.662
    5   1HB   ARG   1          2HB       ARG   1  28.841  11.125 -11.029
    6   2HB   ARG   1          1HB       ARG   1  27.306  11.997 -11.043
    7   1HG   ARG   1          2HG       ARG   1  27.843  12.989 -13.215
    8   2HG   ARG   1          1HG       ARG   1  29.439  12.251 -13.192
    9   1HD   ARG   1          2HD       ARG   1  28.637  10.336 -14.040
   10   2HD   ARG   1          1HD       ARG   1  27.400  10.231 -12.790
   11    HE   ARG   1           HE       ARG   1  26.957  10.999 -15.506
   12   1HH1  ARG   1          1HH1      ARG   1  25.384  12.457 -16.173
   13   2HH1  ARG   1          2HH1      ARG   1  24.471  13.357 -14.987
   14   1HH2  ARG   1          1HH2      ARG   1  26.053  11.898 -12.317
   15   2HH2  ARG   1          2HH2      ARG   1  24.830  13.034 -12.840
   16    HA   PRO   2           HA       PRO   2  32.973  14.221 -11.951
   17   1HB   PRO   2          2HB       PRO   2  33.681  15.341  -9.289
   18   2HB   PRO   2          1HB       PRO   2  33.969  16.010 -10.908
   19   1HG   PRO   2          2HG       PRO   2  32.113  17.047  -9.314
   20   2HG   PRO   2          1HG       PRO   2  31.850  16.907 -11.063
   21   1HD   PRO   2          1HD       PRO   2  30.760  15.175  -8.855
   22   2HD   PRO   2          2HD       PRO   2  29.952  15.769 -10.320
   23    H    ASP   3           H        ASP   3  35.198  14.008  -9.997
   24    HA   ASP   3           HA       ASP   3  35.493  11.163  -9.986
   25   1HB   ASP   3          2HB       ASP   3  37.403  11.590  -8.344
   26   2HB   ASP   3          1HB       ASP   3  37.523  12.434  -9.910
   27    H    PHE   4           H        PHE   4  34.983  13.344  -7.221
   28    HA   PHE   4           HA       PHE   4  34.669  11.281  -5.301
   29   1HB   PHE   4          2HB       PHE   4  33.617  13.150  -3.931
   30   2HB   PHE   4          1HB       PHE   4  35.229  13.508  -4.582
   31    HD1  PHE   4           HD1      PHE   4  31.610  14.231  -4.803
   32    HD2  PHE   4           HD2      PHE   4  35.491  15.123  -6.406
   33    HE1  PHE   4           HE1      PHE   4  30.681  16.218  -5.940
   34    HE2  PHE   4           HE2      PHE   4  34.560  17.113  -7.559
   35    HZ   PHE   4           HZ       PHE   4  32.146  17.666  -7.321
   36    H    CYS   5           H        CYS   5  33.247  10.390  -7.386
   37    HA   CYS   5           HA       CYS   5  30.474  10.193  -6.330
   38   1HB   CYS   5          2HB       CYS   5  31.181  10.936  -9.185
   39   2HB   CYS   5          1HB       CYS   5  29.564  10.542  -8.618
   40    H    LEU   6           H        LEU   6  33.211   8.688  -7.254
   41    HA   LEU   6           HA       LEU   6  31.851   6.456  -8.667
   42   1HB   LEU   6          2HB       LEU   6  34.734   7.304  -8.433
   43   2HB   LEU   6          1HB       LEU   6  34.277   5.725  -9.076
   44    HG   LEU   6           HG       LEU   6  32.610   7.717 -10.292
   45   1HD1  LEU   6          1HD1      LEU   6  35.466   8.462  -9.953
   46   2HD1  LEU   6          3HD1      LEU   6  34.796   8.644 -11.574
   47   3HD1  LEU   6          2HD1      LEU   6  34.054   9.486 -10.213
   48   1HD2  LEU   6          2HD2      LEU   6  34.865   6.001 -11.371
   49   2HD2  LEU   6          1HD2      LEU   6  33.171   5.524 -11.244
   50   3HD2  LEU   6          3HD2      LEU   6  33.644   6.814 -12.351
   51    H    GLU   7           H        GLU   7  34.308   6.815  -6.045
   52    HA   GLU   7           HA       GLU   7  34.213   4.126  -5.186
   53   1HB   GLU   7          2HB       GLU   7  34.633   5.299  -2.805
   54   2HB   GLU   7          1HB       GLU   7  35.887   5.209  -4.036
   55   1HG   GLU   7          2HG       GLU   7  35.912   7.460  -4.314
   56   2HG   GLU   7          1HG       GLU   7  34.151   7.549  -4.382
   57    HA   PRO   8           HA       PRO   8  29.950   3.906  -3.916
   58   1HB   PRO   8          2HB       PRO   8  29.971   1.367  -2.922
   59   2HB   PRO   8          1HB       PRO   8  30.089   1.724  -4.657
   60   1HG   PRO   8          2HG       PRO   8  32.254   1.040  -2.718
   61   2HG   PRO   8          1HG       PRO   8  31.992   0.434  -4.368
   62   1HD   PRO   8          1HD       PRO   8  33.792   2.428  -3.783
   63   2HD   PRO   8          2HD       PRO   8  32.948   2.324  -5.345
   64    HA   PRO   9           HA       PRO   9  29.242   4.909   0.364
   65   1HB   PRO   9          2HB       PRO   9  27.714   2.476   0.968
   66   2HB   PRO   9          1HB       PRO   9  27.167   4.156   0.859
   67   1HG   PRO   9          2HG       PRO   9  26.820   2.061  -1.036
   68   2HG   PRO   9          1HG       PRO   9  26.277   3.736  -1.142
   69   1HD   PRO   9          1HD       PRO   9  28.278   2.524  -2.711
   70   2HD   PRO   9          2HD       PRO   9  27.921   4.259  -2.620
   71    H    TYR  10           H        TYR  10  30.628   4.538   2.156
   72    HA   TYR  10           HA       TYR  10  31.631   1.799   2.780
   73   1HB   TYR  10          2HB       TYR  10  33.194   3.228   1.387
   74   2HB   TYR  10          1HB       TYR  10  33.273   4.389   2.702
   75    HD1  TYR  10           HD1      TYR  10  34.562   1.326   1.331
   76    HD2  TYR  10           HD2      TYR  10  34.164   3.555   4.979
   77    HE1  TYR  10           HE1      TYR  10  36.465   0.071   2.306
   78    HE2  TYR  10           HE2      TYR  10  36.060   2.288   5.957
   79    HH   TYR  10           HH       TYR  10  37.602  -0.366   4.189
   80    H    THR  11           H        THR  11  30.660   1.508   4.725
   81    HA   THR  11           HA       THR  11  30.035   3.616   6.617
   82    HB   THR  11           HB       THR  11  29.739   0.589   6.722
   83    HG1  THR  11           HG1      THR  11  27.690   2.534   6.607
   84   1HG2  THR  11          1HG2      THR  11  29.976   1.658   8.975
   85   2HG2  THR  11          3HG2      THR  11  28.594   2.676   8.578
   86   3HG2  THR  11          2HG2      THR  11  28.395   0.929   8.701
   87    H    GLY  12           H        GLY  12  32.454   1.096   6.214
   88   1HA   GLY  12          1HA       GLY  12  34.162   2.333   8.247
   89   2HA   GLY  12          2HA       GLY  12  34.582   0.942   7.255
   90    HA   PRO  13           HA       PRO  13  34.101  -1.703  10.729
   91   1HB   PRO  13          2HB       PRO  13  35.854  -0.734  12.659
   92   2HB   PRO  13          1HB       PRO  13  36.306  -1.757  11.284
   93   1HG   PRO  13          2HG       PRO  13  36.627   1.155  11.661
   94   2HG   PRO  13          1HG       PRO  13  37.621   0.014  10.743
   95   1HD   PRO  13          1HD       PRO  13  35.853   1.787   9.584
   96   2HD   PRO  13          2HD       PRO  13  36.363   0.273   8.827
   97    H    CYS  14           H        CYS  14  34.206   1.645  11.995
   98    HA   CYS  14           HA       CYS  14  32.794   1.076  14.419
   99   1HB   CYS  14          2HB       CYS  14  32.760   3.671  12.852
  100   2HB   CYS  14          1HB       CYS  14  32.409   3.477  14.569
  101    H    LYS  15           H        LYS  15  30.532   1.747  14.934
  102    HA   LYS  15           HA       LYS  15  28.732   1.668  12.590
  103   1HB   LYS  15          2HB       LYS  15  28.447  -0.080  15.049
  104   2HB   LYS  15          1HB       LYS  15  27.267   0.030  13.742
  105   1HG   LYS  15          2HG       LYS  15  30.153  -0.783  13.296
  106   2HG   LYS  15          1HG       LYS  15  28.860  -1.945  13.590
  107   1HD   LYS  15          2HD       LYS  15  27.766  -1.441  11.574
  108   2HD   LYS  15          1HD       LYS  15  28.557   0.126  11.422
  109   1HE   LYS  15          2HE       LYS  15  29.926  -2.569  11.149
  110   2HE   LYS  15          1HE       LYS  15  29.501  -1.490   9.816
  111   1HZ   LYS  15          3HZ       LYS  15  30.843   0.192  11.383
  112   2HZ   LYS  15          2HZ       LYS  15  31.650  -1.260  11.792
  113   3HZ   LYS  15          1HZ       LYS  15  31.603  -0.721  10.160
  114    H    ALA  16           H        ALA  16  29.544   3.862  14.234
  115    HA   ALA  16           HA       ALA  16  27.642   4.408  16.281
  116   1HB   ALA  16          1HB       ALA  16  29.661   5.778  16.124
  117   2HB   ALA  16          2HB       ALA  16  28.254   6.818  15.899
  118   3HB   ALA  16          3HB       ALA  16  29.200   6.301  14.500
  119    H    ARG  17           H        ARG  17  25.591   4.797  16.130
  120    HA   ARG  17           HA       ARG  17  24.083   4.627  13.777
  121   1HB   ARG  17          2HB       ARG  17  23.575   5.396  16.569
  122   2HB   ARG  17          1HB       ARG  17  22.451   6.118  15.420
  123   1HG   ARG  17          2HG       ARG  17  21.348   4.150  15.575
  124   2HG   ARG  17          1HG       ARG  17  22.597   3.541  14.491
  125   1HD   ARG  17          2HD       ARG  17  23.982   3.067  16.594
  126   2HD   ARG  17          1HD       ARG  17  22.505   3.342  17.516
  127    HE   ARG  17           HE       ARG  17  23.195   0.943  16.119
  128   1HH1  ARG  17          1HH1      ARG  17  21.695  -0.504  15.372
  129   2HH1  ARG  17          2HH1      ARG  17  20.030  -0.053  15.309
  130   1HH2  ARG  17          1HH2      ARG  17  20.581   3.090  16.568
  131   2HH2  ARG  17          2HH2      ARG  17  19.398   1.980  15.980
  132    H    ILE  18           H        ILE  18  26.033   6.422  12.989
  133    HA   ILE  18           HA       ILE  18  24.744   9.090  12.949
  134    HB   ILE  18           HB       ILE  18  27.385   8.287  11.661
  135   1HG1  ILE  18          2HG1      ILE  18  26.860   9.492  14.407
  136   2HG1  ILE  18          1HG1      ILE  18  27.567   7.921  14.069
  137   1HG2  ILE  18          3HG2      ILE  18  26.319  10.341  10.793
  138   2HG2  ILE  18          2HG2      ILE  18  26.197  10.976  12.435
  139   3HG2  ILE  18          1HG2      ILE  18  27.780  10.723  11.702
  140   1HD1  ILE  18          1HD1      ILE  18  28.806  10.467  13.046
  141   2HD1  ILE  18          3HD1      ILE  18  29.238   9.753  14.601
  142   3HD1  ILE  18          2HD1      ILE  18  29.520   8.855  13.109
  143    H    ILE  19           H        ILE  19  22.996   8.798  11.613
  144    HA   ILE  19           HA       ILE  19  23.186   7.506   9.025
  145    HB   ILE  19           HB       ILE  19  21.061   9.552   9.327
  146   1HG1  ILE  19          2HG1      ILE  19  21.264   8.835  11.688
  147   2HG1  ILE  19          1HG1      ILE  19  19.786   8.202  10.972
  148   1HG2  ILE  19          1HG2      ILE  19  21.439   6.771   8.332
  149   2HG2  ILE  19          3HG2      ILE  19  19.823   7.196   8.902
  150   3HG2  ILE  19          2HG2      ILE  19  20.575   8.124   7.605
  151   1HD1  ILE  19          1HD1      ILE  19  22.343   6.597  11.054
  152   2HD1  ILE  19          3HD1      ILE  19  21.151   6.546  12.353
  153   3HD1  ILE  19          2HD1      ILE  19  20.710   6.021  10.729
  154    H    ARG  20           H        ARG  20  23.537   8.411   7.039
  155    HA   ARG  20           HA       ARG  20  23.963  11.346   6.831
  156   1HB   ARG  20          2HB       ARG  20  26.074   9.304   6.044
  157   2HB   ARG  20          1HB       ARG  20  26.170  11.033   5.740
  158   1HG   ARG  20          2HG       ARG  20  25.789  10.066   8.556
  159   2HG   ARG  20          1HG       ARG  20  27.386   9.975   7.834
  160   1HD   ARG  20          2HD       ARG  20  25.696  12.478   8.067
  161   2HD   ARG  20          1HD       ARG  20  27.109  12.088   9.044
  162    HE   ARG  20           HE       ARG  20  27.948  11.904   6.360
  163   1HH1  ARG  20          1HH1      ARG  20  28.932  13.563   5.309
  164   2HH1  ARG  20          2HH1      ARG  20  28.674  15.195   5.834
  165   1HH2  ARG  20          1HH2      ARG  20  26.554  14.287   8.406
  166   2HH2  ARG  20          2HH2      ARG  20  27.352  15.601   7.620
  167    H    TYR  21           H        TYR  21  24.661  11.767   4.396
  168    HA   TYR  21           HA       TYR  21  22.841  10.127   2.640
  169   1HB   TYR  21          2HB       TYR  21  23.698  13.034   2.470
  170   2HB   TYR  21          1HB       TYR  21  22.772  12.205   1.220
  171    HD1  TYR  21           HD1      TYR  21  22.744  12.910   4.882
  172    HD2  TYR  21           HD2      TYR  21  20.447  12.129   1.363
  173    HE1  TYR  21           HE1      TYR  21  20.665  13.338   6.142
  174    HE2  TYR  21           HE2      TYR  21  18.370  12.575   2.623
  175    HH   TYR  21           HH       TYR  21  17.898  12.419   5.502
  176    H    PHE  22           H        PHE  22  23.660   9.772   0.386
  177    HA   PHE  22           HA       PHE  22  26.538  10.391  -0.088
  178   1HB   PHE  22          2HB       PHE  22  27.268   8.186  -0.345
  179   2HB   PHE  22          1HB       PHE  22  26.218   8.075   1.059
  180    HD1  PHE  22           HD1      PHE  22  26.885   6.758  -2.183
  181    HD2  PHE  22           HD2      PHE  22  23.700   7.555   0.589
  182    HE1  PHE  22           HE1      PHE  22  25.437   5.131  -3.389
  183    HE2  PHE  22           HE2      PHE  22  22.255   5.934  -0.598
  184    HZ   PHE  22           HZ       PHE  22  23.113   4.728  -2.596
  185    H    TYR  23           H        TYR  23  27.165   9.447  -2.390
  186    HA   TYR  23           HA       TYR  23  24.933  10.241  -4.267
  187   1HB   TYR  23          2HB       TYR  23  27.017  11.450  -4.596
  188   2HB   TYR  23          1HB       TYR  23  27.930   9.945  -4.616
  189    HD1  TYR  23           HD1      TYR  23  28.540   9.114  -6.699
  190    HD2  TYR  23           HD2      TYR  23  24.927  11.417  -6.358
  191    HE1  TYR  23           HE1      TYR  23  28.188   8.928  -9.147
  192    HE2  TYR  23           HE2      TYR  23  24.579  11.223  -8.810
  193    HH   TYR  23           HH       TYR  23  26.086   9.066 -10.739
  194    H    ASN  24           H        ASN  24  23.785   8.459  -5.086
  195    HA   ASN  24           HA       ASN  24  25.040   5.800  -5.078
  196   1HB   ASN  24          2HB       ASN  24  22.620   6.148  -4.472
  197   2HB   ASN  24          1HB       ASN  24  22.297   6.524  -6.162
  198   1HD2  ASN  24          1HD2      ASN  24  21.220   4.209  -4.707
  199   2HD2  ASN  24          2HD2      ASN  24  21.828   2.824  -5.489
  200    H    ALA  25           H        ALA  25  26.661   5.837  -6.602
  201    HA   ALA  25           HA       ALA  25  26.318   6.899  -9.257
  202   1HB   ALA  25          2HB       ALA  25  28.495   6.277  -7.874
  203   2HB   ALA  25          3HB       ALA  25  28.508   6.194  -9.626
  204   3HB   ALA  25          1HB       ALA  25  28.315   4.727  -8.676
  205    H    LYS  26           H        LYS  26  25.091   4.031  -7.818
  206    HA   LYS  26           HA       LYS  26  25.292   2.238 -10.085
  207   1HB   LYS  26          2HB       LYS  26  24.475   2.003  -7.443
  208   2HB   LYS  26          1HB       LYS  26  22.968   1.821  -8.338
  209   1HG   LYS  26          2HG       LYS  26  25.393   0.342  -9.302
  210   2HG   LYS  26          1HG       LYS  26  24.518  -0.278  -7.898
  211   1HD   LYS  26          2HD       LYS  26  22.423  -0.298  -9.168
  212   2HD   LYS  26          1HD       LYS  26  23.246   0.392 -10.570
  213   1HE   LYS  26          2HE       LYS  26  24.770  -1.602 -10.582
  214   2HE   LYS  26          1HE       LYS  26  23.771  -2.310  -9.304
  215   1HZ   LYS  26          2HZ       LYS  26  21.851  -1.748 -10.935
  216   2HZ   LYS  26          1HZ       LYS  26  23.079  -1.751 -12.110
  217   3HZ   LYS  26          3HZ       LYS  26  22.784  -3.148 -11.189
  218    H    ALA  27           H        ALA  27  23.062   4.825  -9.227
  219    HA   ALA  27           HA       ALA  27  21.536   4.245 -11.761
  220   1HB   ALA  27          2HB       ALA  27  20.118   3.664  -9.827
  221   2HB   ALA  27          3HB       ALA  27  19.490   5.072 -10.675
  222   3HB   ALA  27          1HB       ALA  27  20.362   5.276  -9.157
  223    H    GLY  28           H        GLY  28  23.271   6.565  -9.858
  224   1HA   GLY  28          1HA       GLY  28  22.835   8.564 -12.030
  225   2HA   GLY  28          2HA       GLY  28  24.055   8.634 -10.764
  226    H    LEU  29           H        LEU  29  22.426   8.271  -8.513
  227    HA   LEU  29           HA       LEU  29  21.266  10.975  -8.315
  228   1HB   LEU  29          2HB       LEU  29  19.530   8.891  -8.937
  229   2HB   LEU  29          1HB       LEU  29  19.403   9.006  -7.189
  230    HG   LEU  29           HG       LEU  29  19.193  11.573  -7.619
  231   1HD1  LEU  29          2HD1      LEU  29  18.930  10.354 -10.334
  232   2HD1  LEU  29          1HD1      LEU  29  17.825  11.666  -9.918
  233   3HD1  LEU  29          3HD1      LEU  29  19.568  11.932  -9.868
  234   1HD2  LEU  29          3HD2      LEU  29  17.105   9.467  -8.186
  235   2HD2  LEU  29          2HD2      LEU  29  17.329  10.419  -6.718
  236   3HD2  LEU  29          1HD2      LEU  29  16.703  11.185  -8.177
  237    H    CYS  30           H        CYS  30  21.128  11.626  -6.102
  238    HA   CYS  30           HA       CYS  30  22.973  10.235  -4.343
  239   1HB   CYS  30          2HB       CYS  30  21.179  12.631  -3.827
  240   2HB   CYS  30          1HB       CYS  30  22.403  12.040  -2.702
  241    H    GLN  31           H        GLN  31  22.404   9.460  -2.158
  242    HA   GLN  31           HA       GLN  31  19.552   8.908  -1.628
  243   1HB   GLN  31          2HB       GLN  31  21.427   6.863  -2.670
  244   2HB   GLN  31          1HB       GLN  31  20.494   6.370  -1.257
  245   1HG   GLN  31          2HG       GLN  31  18.531   6.326  -2.408
  246   2HG   GLN  31          1HG       GLN  31  18.917   7.791  -3.309
  247   1HE2  GLN  31          1HE2      GLN  31  19.261   7.423  -5.497
  248   2HE2  GLN  31          2HE2      GLN  31  19.818   5.966  -6.166
  249    H    THR  32           H        THR  32  19.598   7.343   0.425
  250    HA   THR  32           HA       THR  32  21.224   8.742   2.482
  251    HB   THR  32           HB       THR  32  19.563   7.753   4.045
  252    HG1  THR  32           HG1      THR  32  17.779   6.696   3.087
  253   1HG2  THR  32          2HG2      THR  32  19.234   9.962   2.736
  254   2HG2  THR  32          1HG2      THR  32  18.085   9.050   1.757
  255   3HG2  THR  32          3HG2      THR  32  17.809   9.246   3.489
  256    H    PHE  33           H        PHE  33  22.092   7.462   4.314
  257    HA   PHE  33           HA       PHE  33  22.328   4.601   4.111
  258   1HB   PHE  33          2HB       PHE  33  24.456   4.285   3.333
  259   2HB   PHE  33          1HB       PHE  33  23.870   5.590   2.311
  260    HD1  PHE  33           HD1      PHE  33  26.410   4.548   4.573
  261    HD2  PHE  33           HD2      PHE  33  24.369   8.010   3.082
  262    HE1  PHE  33           HE1      PHE  33  28.375   5.948   5.144
  263    HE2  PHE  33           HE2      PHE  33  26.318   9.417   3.682
  264    HZ   PHE  33           HZ       PHE  33  28.329   8.386   4.687
  265    H    VAL  34           H        VAL  34  24.490   3.999   5.554
  266    HA   VAL  34           HA       VAL  34  24.237   5.686   8.058
  267    HB   VAL  34           HB       VAL  34  24.503   2.678   7.782
  268   1HG1  VAL  34          3HG1      VAL  34  24.576   4.461  10.238
  269   2HG1  VAL  34          2HG1      VAL  34  24.442   2.704  10.280
  270   3HG1  VAL  34          1HG1      VAL  34  25.898   3.460   9.634
  271   1HG2  VAL  34          1HG2      VAL  34  22.215   3.749   7.515
  272   2HG2  VAL  34          3HG2      VAL  34  22.340   2.618   8.864
  273   3HG2  VAL  34          2HG2      VAL  34  22.383   4.357   9.163
  274    H    TYR  35           H        TYR  35  26.160   6.508   8.814
  275    HA   TYR  35           HA       TYR  35  28.705   5.432   7.673
  276   1HB   TYR  35          2HB       TYR  35  28.447   7.850   7.519
  277   2HB   TYR  35          1HB       TYR  35  28.074   7.961   9.236
  278    HD1  TYR  35           HD1      TYR  35  30.765   5.797   7.777
  279    HD2  TYR  35           HD2      TYR  35  29.870   9.429   9.886
  280    HE1  TYR  35           HE1      TYR  35  33.160   6.089   8.262
  281    HE2  TYR  35           HE2      TYR  35  32.289   9.725  10.365
  282    HH   TYR  35           HH       TYR  35  34.313   8.514  10.461
  283    H    GLY  36           H        GLY  36  30.174   4.366   8.994
  284   1HA   GLY  36          1HA       GLY  36  30.912   3.165  10.851
  285   2HA   GLY  36          2HA       GLY  36  29.323   3.405  11.574
  286    H    GLY  37           H        GLY  37  31.588   5.942  10.513
  287   1HA   GLY  37          1HA       GLY  37  31.969   6.745  13.414
  288   2HA   GLY  37          2HA       GLY  37  31.622   7.939  12.167
  289    H    CYS  38           H        CYS  38  33.647   5.173  11.465
  290    HA   CYS  38           HA       CYS  38  36.043   7.032  11.417
  291   1HB   CYS  38          2HB       CYS  38  37.416   5.060  12.108
  292   2HB   CYS  38          1HB       CYS  38  36.244   5.549  13.333
  293    H    ARG  39           H        ARG  39  37.592   6.649   9.804
  294    HA   ARG  39           HA       ARG  39  38.345   6.072   7.740
  295   1HB   ARG  39          2HB       ARG  39  37.136   3.498   8.663
  296   2HB   ARG  39          1HB       ARG  39  37.876   3.614   7.066
  297   1HG   ARG  39          2HG       ARG  39  39.804   4.804   8.540
  298   2HG   ARG  39          1HG       ARG  39  39.147   3.701   9.750
  299   1HD   ARG  39          2HD       ARG  39  39.430   1.817   8.175
  300   2HD   ARG  39          1HD       ARG  39  40.120   2.927   6.982
  301    HE   ARG  39           HE       ARG  39  41.639   3.321   9.300
  302   1HH1  ARG  39          1HH1      ARG  39  43.509   2.186   9.730
  303   2HH1  ARG  39          2HH1      ARG  39  43.772   0.658   8.969
  304   1HH2  ARG  39          1HH2      ARG  39  40.801   0.716   7.237
  305   2HH2  ARG  39          2HH2      ARG  39  42.246  -0.171   7.565
  306    H    ALA  40           H        ALA  40  36.211   7.643   7.472
  307    HA   ALA  40           HA       ALA  40  34.105   6.428   5.840
  308   1HB   ALA  40          2HB       ALA  40  34.155   8.654   7.324
  309   2HB   ALA  40          1HB       ALA  40  34.645   9.381   5.793
  310   3HB   ALA  40          3HB       ALA  40  33.108   8.521   5.915
  311    H    LYS  41           H        LYS  41  33.796   7.891   3.628
  312    HA   LYS  41           HA       LYS  41  36.412   7.952   2.173
  313   1HB   LYS  41          2HB       LYS  41  33.848   6.720   1.116
  314   2HB   LYS  41          1HB       LYS  41  35.384   6.814   0.254
  315   1HG   LYS  41          2HG       LYS  41  34.979   5.378   2.900
  316   2HG   LYS  41          1HG       LYS  41  35.008   4.581   1.326
  317   1HD   LYS  41          2HD       LYS  41  37.292   5.051   0.990
  318   2HD   LYS  41          1HD       LYS  41  37.307   6.334   2.196
  319   1HE   LYS  41          2HE       LYS  41  36.639   3.544   3.068
  320   2HE   LYS  41          1HE       LYS  41  38.324   3.956   2.759
  321   1HZ   LYS  41          1HZ       LYS  41  37.213   6.049   4.261
  322   2HZ   LYS  41          3HZ       LYS  41  36.745   4.592   5.034
  323   3HZ   LYS  41          2HZ       LYS  41  38.398   4.918   4.742
  324    H    ARG  42           H        ARG  42  35.675   8.823  -0.313
  325    HA   ARG  42           HA       ARG  42  35.037  11.605   0.193
  326   1HB   ARG  42          2HB       ARG  42  35.451   9.986  -2.325
  327   2HB   ARG  42          1HB       ARG  42  34.789  11.610  -2.423
  328   1HG   ARG  42          2HG       ARG  42  36.799  12.257  -0.869
  329   2HG   ARG  42          1HG       ARG  42  37.500  10.744  -1.443
  330   1HD   ARG  42          2HD       ARG  42  37.327  11.486  -3.758
  331   2HD   ARG  42          1HD       ARG  42  36.489  12.963  -3.268
  332    HE   ARG  42           HE       ARG  42  38.891  12.978  -1.826
  333   1HH1  ARG  42          1HH1      ARG  42  40.758  13.938  -2.587
  334   2HH1  ARG  42          2HH1      ARG  42  40.952  14.192  -4.286
  335   1HH2  ARG  42          1HH2      ARG  42  37.919  12.836  -5.124
  336   2HH2  ARG  42          2HH2      ARG  42  39.361  13.576  -5.708
  337    H    ASN  43           H        ASN  43  33.239   8.912  -1.264
  338    HA   ASN  43           HA       ASN  43  30.872  10.401  -1.956
  339   1HB   ASN  43          2HB       ASN  43  31.675   7.840  -2.346
  340   2HB   ASN  43          1HB       ASN  43  30.629   7.585  -0.954
  341   1HD2  ASN  43          1HD2      ASN  43  30.347   6.953  -3.954
  342   2HD2  ASN  43          2HD2      ASN  43  28.802   7.572  -4.348
  343    H    ASN  44           H        ASN  44  30.622  11.821  -0.037
  344    HA   ASN  44           HA       ASN  44  29.039  10.552   2.108
  345   1HB   ASN  44          2HB       ASN  44  31.521  10.286   2.738
  346   2HB   ASN  44          1HB       ASN  44  31.572  12.041   2.892
  347   1HD2  ASN  44          1HD2      ASN  44  31.186   9.321   4.759
  348   2HD2  ASN  44          2HD2      ASN  44  30.217   9.974   5.992
  349    H    PHE  45           H        PHE  45  27.464  11.994   2.656
  350    HA   PHE  45           HA       PHE  45  28.025  14.895   2.572
  351   1HB   PHE  45          2HB       PHE  45  25.810  13.523   1.056
  352   2HB   PHE  45          1HB       PHE  45  25.874  15.263   1.340
  353    HD1  PHE  45           HD1      PHE  45  27.164  12.511  -0.638
  354    HD2  PHE  45           HD2      PHE  45  27.859  16.577   0.539
  355    HE1  PHE  45           HE1      PHE  45  28.772  12.793  -2.528
  356    HE2  PHE  45           HE2      PHE  45  29.451  16.854  -1.327
  357    HZ   PHE  45           HZ       PHE  45  29.907  14.965  -2.859
  358    H    LYS  46           H        LYS  46  26.019  16.135   3.518
  359    HA   LYS  46           HA       LYS  46  25.066  14.484   5.821
  360   1HB   LYS  46          2HB       LYS  46  24.965  16.504   7.109
  361   2HB   LYS  46          1HB       LYS  46  26.487  16.575   6.216
  362   1HG   LYS  46          2HG       LYS  46  25.376  17.944   4.466
  363   2HG   LYS  46          1HG       LYS  46  23.888  17.913   5.407
  364   1HD   LYS  46          2HD       LYS  46  24.618  19.751   6.472
  365   2HD   LYS  46          1HD       LYS  46  25.856  18.748   7.234
  366   1HE   LYS  46          2HE       LYS  46  26.355  19.705   4.446
  367   2HE   LYS  46          1HE       LYS  46  26.486  20.884   5.751
  368   1HZ   LYS  46          2HZ       LYS  46  27.891  18.269   5.689
  369   2HZ   LYS  46          1HZ       LYS  46  28.591  19.753   5.260
  370   3HZ   LYS  46          3HZ       LYS  46  28.083  19.489   6.858
  371    H    SER  47           H        SER  47  24.005  16.388   3.112
  372    HA   SER  47           HA       SER  47  21.178  15.634   3.740
  373   1HB   SER  47          2HB       SER  47  20.344  17.788   3.391
  374   2HB   SER  47          1HB       SER  47  21.875  18.179   4.170
  375    HG   SER  47           HG       SER  47  22.359  19.207   2.389
  376    H    ALA  48           H        ALA  48  19.865  15.448   1.812
  377    HA   ALA  48           HA       ALA  48  21.271  14.352  -0.458
  378   1HB   ALA  48          3HB       ALA  48  18.922  13.736   0.234
  379   2HB   ALA  48          2HB       ALA  48  18.392  15.312  -0.351
  380   3HB   ALA  48          1HB       ALA  48  19.073  14.136  -1.477
  381    H    GLU  49           H        GLU  49  19.776  17.468   0.261
  382    HA   GLU  49           HA       GLU  49  20.019  18.718  -2.259
  383   1HB   GLU  49          2HB       GLU  49  20.551  19.958   0.444
  384   2HB   GLU  49          1HB       GLU  49  20.141  20.837  -1.021
  385   1HG   GLU  49          2HG       GLU  49  18.275  20.428   0.681
  386   2HG   GLU  49          1HG       GLU  49  17.904  20.064  -0.954
  387    H    ASP  50           H        ASP  50  22.318  18.504   0.416
  388    HA   ASP  50           HA       ASP  50  24.506  19.835  -0.738
  389   1HB   ASP  50          2HB       ASP  50  24.195  17.693   1.319
  390   2HB   ASP  50          1HB       ASP  50  25.815  18.055   0.741
  391    H    CYS  51           H        CYS  51  23.965  16.298  -0.745
  392    HA   CYS  51           HA       CYS  51  26.173  15.650  -2.418
  393   1HB   CYS  51          2HB       CYS  51  25.074  13.920  -1.181
  394   2HB   CYS  51          1HB       CYS  51  23.528  14.252  -1.959
  395    H    MET  52           H        MET  52  22.816  16.464  -3.303
  396    HA   MET  52           HA       MET  52  23.080  15.827  -6.100
  397   1HB   MET  52          2HB       MET  52  21.205  17.661  -4.584
  398   2HB   MET  52          1HB       MET  52  21.050  17.336  -6.313
  399   1HG   MET  52          2HG       MET  52  21.013  15.252  -4.107
  400   2HG   MET  52          1HG       MET  52  19.613  15.802  -5.027
  401   1HE   MET  52          1HE       MET  52  19.296  15.837  -7.158
  402   2HE   MET  52          3HE       MET  52  20.151  15.041  -8.487
  403   3HE   MET  52          2HE       MET  52  18.979  14.142  -7.525
  404    H    ARG  53           H        ARG  53  23.340  18.917  -4.341
  405    HA   ARG  53           HA       ARG  53  24.021  20.481  -6.677
  406   1HB   ARG  53          2HB       ARG  53  23.232  21.910  -5.082
  407   2HB   ARG  53          1HB       ARG  53  23.751  20.873  -3.758
  408   1HG   ARG  53          2HG       ARG  53  25.814  22.385  -5.354
  409   2HG   ARG  53          1HG       ARG  53  24.899  23.211  -4.097
  410   1HD   ARG  53          2HD       ARG  53  26.124  20.562  -3.442
  411   2HD   ARG  53          1HD       ARG  53  27.176  21.975  -3.505
  412    HE   ARG  53           HE       ARG  53  25.023  22.769  -1.929
  413   1HH1  ARG  53          1HH1      ARG  53  24.963  22.523   0.299
  414   2HH1  ARG  53          2HH1      ARG  53  25.940  21.298   1.056
  415   1HH2  ARG  53          1HH2      ARG  53  27.340  20.182  -1.901
  416   2HH2  ARG  53          2HH2      ARG  53  27.253  20.014  -0.167
  417    H    THR  54           H        THR  54  25.911  18.472  -4.522
  418    HA   THR  54           HA       THR  54  28.399  19.765  -5.457
  419    HB   THR  54           HB       THR  54  28.383  17.483  -3.500
  420    HG1  THR  54           HG1      THR  54  26.789  18.800  -2.676
  421   1HG2  THR  54          3HG2      THR  54  29.992  20.039  -3.820
  422   2HG2  THR  54          2HG2      THR  54  30.241  18.843  -2.548
  423   3HG2  THR  54          1HG2      THR  54  30.528  18.408  -4.234
  424    H    CYS  55           H        CYS  55  27.381  16.335  -5.054
  425    HA   CYS  55           HA       CYS  55  29.345  15.559  -7.148
  426   1HB   CYS  55          2HB       CYS  55  29.360  14.087  -5.284
  427   2HB   CYS  55          1HB       CYS  55  27.600  14.031  -5.202
  428    H    GLY  56           H        GLY  56  25.867  15.318  -6.443
  429   1HA   GLY  56          1HA       GLY  56  24.044  15.137  -7.958
  430   2HA   GLY  56          2HA       GLY  56  25.100  14.012  -8.839
  431    H    GLY  57           H        GLY  57  24.376  17.508  -8.406
  432   1HA   GLY  57          1HA       GLY  57  25.984  18.426 -10.625
  433   2HA   GLY  57          2HA       GLY  57  24.601  19.294  -9.941
  434    H    ALA  58           H        ALA  58  24.848  16.119 -11.585
  435    HA   ALA  58           HA       ALA  58  22.395  16.419 -13.036
  436   1HB   ALA  58          1HB       ALA  58  24.931  17.339 -14.379
  437   2HB   ALA  58          3HB       ALA  58  23.619  16.654 -15.342
  438   3HB   ALA  58          2HB       ALA  58  23.347  18.108 -14.382

  No H/Q in entry =         438
  Start of MODEL    2
    1    H1   ARG   1          1H        ARG   1  29.209  15.182 -11.777
    2    H2   ARG   1          3H        ARG   1  27.684  14.434 -11.876
    3    H3   ARG   1          2H        ARG   1  28.137  15.241 -10.446
    4    HA   ARG   1           HA       ARG   1  28.906  13.336  -9.648
    5   1HB   ARG   1          2HB       ARG   1  28.888  11.285 -11.113
    6   2HB   ARG   1          1HB       ARG   1  27.350  12.149 -11.071
    7   1HG   ARG   1          2HG       ARG   1  27.841  13.232 -13.199
    8   2HG   ARG   1          1HG       ARG   1  29.462  12.550 -13.217
    9   1HD   ARG   1          2HD       ARG   1  28.728  10.631 -14.125
   10   2HD   ARG   1          1HD       ARG   1  27.460  10.460 -12.912
   11    HE   ARG   1           HE       ARG   1  27.073  11.324 -15.609
   12   1HH1  ARG   1          1HH1      ARG   1  25.503  12.799 -16.257
   13   2HH1  ARG   1          2HH1      ARG   1  24.553  13.639 -15.057
   14   1HH2  ARG   1          1HH2      ARG   1  26.075  12.070 -12.413
   15   2HH2  ARG   1          2HH2      ARG   1  24.859  13.222 -12.913
   16    HA   PRO   2           HA       PRO   2  33.057  14.326 -11.791
   17   1HB   PRO   2          2HB       PRO   2  33.777  15.396  -9.125
   18   2HB   PRO   2          1HB       PRO   2  34.007  16.119 -10.728
   19   1HG   PRO   2          2HG       PRO   2  32.181  17.051  -9.011
   20   2HG   PRO   2          1HG       PRO   2  31.911  17.049 -10.763
   21   1HD   PRO   2          1HD       PRO   2  30.807  15.179  -8.684
   22   2HD   PRO   2          2HD       PRO   2  30.014  15.861 -10.121
   23    H    ASP   3           H        ASP   3  35.258  14.031  -9.843
   24    HA   ASP   3           HA       ASP   3  35.473  11.190  -9.834
   25   1HB   ASP   3          2HB       ASP   3  37.330  11.584  -8.101
   26   2HB   ASP   3          1HB       ASP   3  37.532  12.365  -9.687
   27    H    PHE   4           H        PHE   4  35.001  13.313  -6.995
   28    HA   PHE   4           HA       PHE   4  34.537  11.239  -5.139
   29   1HB   PHE   4          2HB       PHE   4  33.242  13.107  -3.850
   30   2HB   PHE   4          1HB       PHE   4  34.966  13.341  -4.134
   31    HD1  PHE   4           HD1      PHE   4  31.577  14.490  -4.879
   32    HD2  PHE   4           HD2      PHE   4  35.712  14.905  -5.967
   33    HE1  PHE   4           HE1      PHE   4  31.052  16.616  -6.055
   34    HE2  PHE   4           HE2      PHE   4  35.191  17.020  -7.156
   35    HZ   PHE   4           HZ       PHE   4  32.862  17.880  -7.196
   36    H    CYS   5           H        CYS   5  33.127  10.447  -7.347
   37    HA   CYS   5           HA       CYS   5  30.342  10.275  -6.293
   38   1HB   CYS   5          2HB       CYS   5  31.113  11.072  -9.118
   39   2HB   CYS   5          1HB       CYS   5  29.478  10.675  -8.606
   40    H    LEU   6           H        LEU   6  33.047   8.723  -7.191
   41    HA   LEU   6           HA       LEU   6  31.640   6.515  -8.609
   42   1HB   LEU   6          2HB       LEU   6  34.521   7.393  -8.522
   43   2HB   LEU   6          1HB       LEU   6  34.057   5.803  -9.129
   44    HG   LEU   6           HG       LEU   6  32.314   7.758 -10.297
   45   1HD1  LEU   6          1HD1      LEU   6  35.220   8.494 -10.196
   46   2HD1  LEU   6          3HD1      LEU   6  34.315   8.799 -11.678
   47   3HD1  LEU   6          2HD1      LEU   6  33.797   9.537 -10.162
   48   1HD2  LEU   6          1HD2      LEU   6  32.902   5.552 -11.237
   49   2HD2  LEU   6          3HD2      LEU   6  33.254   6.844 -12.384
   50   3HD2  LEU   6          2HD2      LEU   6  34.564   6.095 -11.471
   51    H    GLU   7           H        GLU   7  34.143   6.964  -6.037
   52    HA   GLU   7           HA       GLU   7  34.219   4.260  -5.238
   53   1HB   GLU   7          2HB       GLU   7  34.603   5.401  -2.836
   54   2HB   GLU   7          1HB       GLU   7  35.848   5.397  -4.079
   55   1HG   GLU   7          2HG       GLU   7  35.751   7.652  -4.329
   56   2HG   GLU   7          1HG       GLU   7  33.986   7.656  -4.338
   57    HA   PRO   8           HA       PRO   8  30.004   3.726  -4.036
   58   1HB   PRO   8          2HB       PRO   8  30.256   1.212  -2.936
   59   2HB   PRO   8          1HB       PRO   8  30.233   1.536  -4.675
   60   1HG   PRO   8          2HG       PRO   8  32.544   1.005  -2.883
   61   2HG   PRO   8          1HG       PRO   8  32.251   0.452  -4.539
   62   1HD   PRO   8          1HD       PRO   8  33.929   2.536  -3.927
   63   2HD   PRO   8          2HD       PRO   8  33.056   2.413  -5.471
   64    HA   PRO   9           HA       PRO   9  29.315   4.920   0.171
   65   1HB   PRO   9          2HB       PRO   9  27.555   2.837   1.008
   66   2HB   PRO   9          1HB       PRO   9  27.112   4.418   0.339
   67   1HG   PRO   9          2HG       PRO   9  27.203   1.780  -0.960
   68   2HG   PRO   9          1HG       PRO   9  26.247   3.213  -1.365
   69   1HD   PRO   9          1HD       PRO   9  28.389   2.365  -2.838
   70   2HD   PRO   9          2HD       PRO   9  27.893   4.069  -2.757
   71    H    TYR  10           H        TYR  10  30.811   4.577   1.807
   72    HA   TYR  10           HA       TYR  10  31.683   1.826   2.587
   73   1HB   TYR  10          2HB       TYR  10  33.257   3.367   1.292
   74   2HB   TYR  10          1HB       TYR  10  33.306   4.435   2.693
   75    HD1  TYR  10           HD1      TYR  10  34.541   1.358   1.196
   76    HD2  TYR  10           HD2      TYR  10  34.229   3.548   4.877
   77    HE1  TYR  10           HE1      TYR  10  36.434   0.059   2.128
   78    HE2  TYR  10           HE2      TYR  10  36.112   2.233   5.814
   79    HH   TYR  10           HH       TYR  10  37.588  -0.422   3.992
   80    H    THR  11           H        THR  11  30.655   1.484   4.483
   81    HA   THR  11           HA       THR  11  29.876   3.549   6.366
   82    HB   THR  11           HB       THR  11  29.605   0.521   6.343
   83    HG1  THR  11           HG1      THR  11  27.603   2.529   6.358
   84   1HG2  THR  11          3HG2      THR  11  28.660   2.531   8.394
   85   2HG2  THR  11          2HG2      THR  11  28.177   0.837   8.344
   86   3HG2  THR  11          1HG2      THR  11  29.858   1.265   8.657
   87    H    GLY  12           H        GLY  12  32.374   1.133   5.969
   88   1HA   GLY  12          1HA       GLY  12  33.957   2.300   8.140
   89   2HA   GLY  12          2HA       GLY  12  34.451   0.965   7.105
   90    HA   PRO  13           HA       PRO  13  33.815  -1.889  10.385
   91   1HB   PRO  13          2HB       PRO  13  35.629  -1.152  12.344
   92   2HB   PRO  13          1HB       PRO  13  36.032  -2.064  10.877
   93   1HG   PRO  13          2HG       PRO  13  36.423   0.806  11.489
   94   2HG   PRO  13          1HG       PRO  13  37.409  -0.288  10.506
   95   1HD   PRO  13          1HD       PRO  13  35.707   1.594   9.440
   96   2HD   PRO  13          2HD       PRO  13  36.165   0.104   8.599
   97    H    CYS  14           H        CYS  14  34.089   1.348  11.884
   98    HA   CYS  14           HA       CYS  14  32.673   0.696  14.272
   99   1HB   CYS  14          2HB       CYS  14  32.698   3.371  12.853
  100   2HB   CYS  14          1HB       CYS  14  32.398   3.093  14.568
  101    H    LYS  15           H        LYS  15  30.431   1.441  14.850
  102    HA   LYS  15           HA       LYS  15  28.631   1.503  12.505
  103   1HB   LYS  15          2HB       LYS  15  28.275  -0.278  14.926
  104   2HB   LYS  15          1HB       LYS  15  27.089  -0.083  13.634
  105   1HG   LYS  15          2HG       LYS  15  29.933  -1.019  13.146
  106   2HG   LYS  15          1HG       LYS  15  28.583  -2.123  13.403
  107   1HD   LYS  15          2HD       LYS  15  27.515  -1.495  11.406
  108   2HD   LYS  15          1HD       LYS  15  28.387   0.032  11.304
  109   1HE   LYS  15          2HE       LYS  15  29.657  -2.704  10.982
  110   2HE   LYS  15          1HE       LYS  15  29.215  -1.633   9.650
  111   1HZ   LYS  15          3HZ       LYS  15  30.631   0.035  11.188
  112   2HZ   LYS  15          2HZ       LYS  15  31.427  -1.435  11.547
  113   3HZ   LYS  15          1HZ       LYS  15  31.327  -0.877   9.926
  114    H    ALA  16           H        ALA  16  29.502   3.664  14.162
  115    HA   ALA  16           HA       ALA  16  27.671   4.268  16.249
  116   1HB   ALA  16          1HB       ALA  16  29.671   5.649  15.944
  117   2HB   ALA  16          2HB       ALA  16  28.245   6.672  15.764
  118   3HB   ALA  16          3HB       ALA  16  29.121   6.122  14.332
  119    H    ARG  17           H        ARG  17  25.592   4.706  16.158
  120    HA   ARG  17           HA       ARG  17  24.000   4.429  13.872
  121   1HB   ARG  17          2HB       ARG  17  23.565   5.424  16.632
  122   2HB   ARG  17          1HB       ARG  17  22.369   5.926  15.439
  123   1HG   ARG  17          2HG       ARG  17  21.401   3.916  15.805
  124   2HG   ARG  17          1HG       ARG  17  22.706   3.258  14.823
  125   1HD   ARG  17          2HD       ARG  17  24.069   3.107  16.973
  126   2HD   ARG  17          1HD       ARG  17  22.576   3.440  17.847
  127    HE   ARG  17           HE       ARG  17  23.374   0.904  16.763
  128   1HH1  ARG  17          1HH1      ARG  17  21.949  -0.720  16.217
  129   2HH1  ARG  17          2HH1      ARG  17  20.260  -0.376  16.112
  130   1HH2  ARG  17          1HH2      ARG  17  20.624   2.942  16.935
  131   2HH2  ARG  17          2HH2      ARG  17  19.512   1.691  16.510
  132    H    ILE  18           H        ILE  18  25.935   6.155  12.951
  133    HA   ILE  18           HA       ILE  18  24.680   8.821  12.874
  134    HB   ILE  18           HB       ILE  18  27.328   7.850  11.727
  135   1HG1  ILE  18          2HG1      ILE  18  26.755   9.684  14.084
  136   2HG1  ILE  18          1HG1      ILE  18  27.201   7.984  14.228
  137   1HG2  ILE  18          2HG2      ILE  18  26.127  10.640  11.896
  138   2HG2  ILE  18          1HG2      ILE  18  27.765  10.267  11.364
  139   3HG2  ILE  18          3HG2      ILE  18  26.386   9.715  10.416
  140   1HD1  ILE  18          3HD1      ILE  18  28.883  10.100  12.854
  141   2HD1  ILE  18          2HD1      ILE  18  29.167   9.489  14.483
  142   3HD1  ILE  18          1HD1      ILE  18  29.329   8.411  13.095
  143    H    ILE  19           H        ILE  19  23.028   8.877  11.558
  144    HA   ILE  19           HA       ILE  19  23.063   7.452   8.985
  145    HB   ILE  19           HB       ILE  19  20.948   9.503   9.422
  146   1HG1  ILE  19          2HG1      ILE  19  21.285   8.658  11.748
  147   2HG1  ILE  19          1HG1      ILE  19  19.745   8.125  11.083
  148   1HG2  ILE  19          2HG2      ILE  19  21.349   6.908   8.129
  149   2HG2  ILE  19          1HG2      ILE  19  19.822   6.996   9.007
  150   3HG2  ILE  19          3HG2      ILE  19  20.193   8.187   7.760
  151   1HD1  ILE  19          1HD1      ILE  19  22.275   6.453  11.063
  152   2HD1  ILE  19          3HD1      ILE  19  20.986   6.301  12.261
  153   3HD1  ILE  19          2HD1      ILE  19  20.662   5.936  10.568
  154    H    ARG  20           H        ARG  20  23.476   8.379   7.025
  155    HA   ARG  20           HA       ARG  20  23.779  11.327   6.825
  156   1HB   ARG  20          2HB       ARG  20  25.991   9.408   6.009
  157   2HB   ARG  20          1HB       ARG  20  25.997  11.145   5.745
  158   1HG   ARG  20          2HG       ARG  20  25.667  10.161   8.548
  159   2HG   ARG  20          1HG       ARG  20  27.258  10.039   7.820
  160   1HD   ARG  20          2HD       ARG  20  25.620  12.577   8.036
  161   2HD   ARG  20          1HD       ARG  20  26.993  12.152   9.051
  162    HE   ARG  20           HE       ARG  20  27.879  11.955   6.371
  163   1HH1  ARG  20          1HH1      ARG  20  28.944  13.596   5.360
  164   2HH1  ARG  20          2HH1      ARG  20  28.751  15.227   5.917
  165   1HH2  ARG  20          1HH2      ARG  20  26.585  14.350   8.465
  166   2HH2  ARG  20          2HH2      ARG  20  27.438  15.646   7.710
  167    H    TYR  21           H        TYR  21  24.583  11.676   4.346
  168    HA   TYR  21           HA       TYR  21  22.769  10.007   2.601
  169   1HB   TYR  21          2HB       TYR  21  23.632  12.909   2.353
  170   2HB   TYR  21          1HB       TYR  21  22.688  12.042   1.144
  171    HD1  TYR  21           HD1      TYR  21  22.702  12.982   4.754
  172    HD2  TYR  21           HD2      TYR  21  20.364  11.911   1.328
  173    HE1  TYR  21           HE1      TYR  21  20.629  13.462   6.009
  174    HE2  TYR  21           HE2      TYR  21  18.297  12.416   2.586
  175    HH   TYR  21           HH       TYR  21  17.856  12.423   5.434
  176    H    PHE  22           H        PHE  22  23.621   9.616   0.368
  177    HA   PHE  22           HA       PHE  22  26.523  10.264  -0.104
  178   1HB   PHE  22          2HB       PHE  22  27.239   8.065  -0.335
  179   2HB   PHE  22          1HB       PHE  22  26.122   7.917   1.010
  180    HD1  PHE  22           HD1      PHE  22  26.961   6.681  -2.211
  181    HD2  PHE  22           HD2      PHE  22  23.624   7.412   0.387
  182    HE1  PHE  22           HE1      PHE  22  25.600   5.061  -3.520
  183    HE2  PHE  22           HE2      PHE  22  22.257   5.805  -0.909
  184    HZ   PHE  22           HZ       PHE  22  23.237   4.631  -2.870
  185    H    TYR  23           H        TYR  23  27.161   9.387  -2.428
  186    HA   TYR  23           HA       TYR  23  24.918  10.168  -4.279
  187   1HB   TYR  23          2HB       TYR  23  26.970  11.422  -4.600
  188   2HB   TYR  23          1HB       TYR  23  27.919   9.941  -4.662
  189    HD1  TYR  23           HD1      TYR  23  28.468   9.074  -6.750
  190    HD2  TYR  23           HD2      TYR  23  24.944  11.502  -6.371
  191    HE1  TYR  23           HE1      TYR  23  28.137   8.975  -9.208
  192    HE2  TYR  23           HE2      TYR  23  24.615  11.401  -8.833
  193    HH   TYR  23           HH       TYR  23  26.112   9.231 -10.811
  194    H    ASN  24           H        ASN  24  23.807   8.456  -5.189
  195    HA   ASN  24           HA       ASN  24  25.043   5.779  -5.260
  196   1HB   ASN  24          2HB       ASN  24  22.623   6.110  -4.635
  197   2HB   ASN  24          1HB       ASN  24  22.295   6.585  -6.298
  198   1HD2  ASN  24          1HD2      ASN  24  21.207   4.202  -4.954
  199   2HD2  ASN  24          2HD2      ASN  24  21.789   2.857  -5.819
  200    H    ALA  25           H        ALA  25  26.676   5.906  -6.822
  201    HA   ALA  25           HA       ALA  25  26.247   7.121  -9.409
  202   1HB   ALA  25          2HB       ALA  25  28.496   6.552  -8.156
  203   2HB   ALA  25          3HB       ALA  25  28.436   6.481  -9.918
  204   3HB   ALA  25          1HB       ALA  25  28.342   4.995  -8.968
  205    H    LYS  26           H        LYS  26  25.039   4.198  -8.135
  206    HA   LYS  26           HA       LYS  26  25.273   2.514 -10.497
  207   1HB   LYS  26          2HB       LYS  26  24.395   2.202  -7.843
  208   2HB   LYS  26          1HB       LYS  26  22.967   1.896  -8.832
  209   1HG   LYS  26          2HG       LYS  26  25.651   0.649  -9.464
  210   2HG   LYS  26          1HG       LYS  26  24.495  -0.122  -8.374
  211   1HD   LYS  26          2HD       LYS  26  22.763   0.016 -10.202
  212   2HD   LYS  26          1HD       LYS  26  24.016   0.631 -11.282
  213   1HE   LYS  26          2HE       LYS  26  25.290  -1.421 -11.091
  214   2HE   LYS  26          1HE       LYS  26  24.220  -2.024  -9.820
  215   1HZ   LYS  26          3HZ       LYS  26  23.190  -1.308 -12.507
  216   2HZ   LYS  26          2HZ       LYS  26  23.819  -2.853 -12.177
  217   3HZ   LYS  26          1HZ       LYS  26  22.462  -2.287 -11.325
  218    H    ALA  27           H        ALA  27  23.050   5.037  -9.512
  219    HA   ALA  27           HA       ALA  27  21.432   4.533 -12.009
  220   1HB   ALA  27          3HB       ALA  27  19.895   3.953 -10.318
  221   2HB   ALA  27          1HB       ALA  27  19.532   5.653 -10.614
  222   3HB   ALA  27          2HB       ALA  27  20.494   5.188  -9.210
  223    H    GLY  28           H        GLY  28  23.218   6.749 -10.041
  224   1HA   GLY  28          1HA       GLY  28  22.837   8.855 -12.119
  225   2HA   GLY  28          2HA       GLY  28  24.057   8.838 -10.842
  226    H    LEU  29           H        LEU  29  22.413   8.363  -8.626
  227    HA   LEU  29           HA       LEU  29  21.248  11.052  -8.290
  228   1HB   LEU  29          2HB       LEU  29  19.540   8.912  -8.933
  229   2HB   LEU  29          1HB       LEU  29  19.408   9.075  -7.187
  230    HG   LEU  29           HG       LEU  29  19.178  11.629  -7.690
  231   1HD1  LEU  29          1HD1      LEU  29  18.806  10.339 -10.380
  232   2HD1  LEU  29          3HD1      LEU  29  17.850  11.762  -9.960
  233   3HD1  LEU  29          2HD1      LEU  29  19.610  11.854  -9.965
  234   1HD2  LEU  29          1HD2      LEU  29  17.270   9.407  -7.687
  235   2HD2  LEU  29          3HD2      LEU  29  17.184  10.962  -6.860
  236   3HD2  LEU  29          2HD2      LEU  29  16.651  10.824  -8.535
  237    H    CYS  30           H        CYS  30  21.071  11.565  -6.032
  238    HA   CYS  30           HA       CYS  30  22.935  10.052  -4.369
  239   1HB   CYS  30          2HB       CYS  30  21.307  12.531  -3.664
  240   2HB   CYS  30          1HB       CYS  30  22.557  11.801  -2.658
  241    H    GLN  31           H        GLN  31  22.354   9.313  -2.186
  242    HA   GLN  31           HA       GLN  31  19.483   8.852  -1.671
  243   1HB   GLN  31          2HB       GLN  31  21.330   6.755  -2.671
  244   2HB   GLN  31          1HB       GLN  31  20.361   6.298  -1.270
  245   1HG   GLN  31          2HG       GLN  31  18.446   6.220  -2.479
  246   2HG   GLN  31          1HG       GLN  31  18.809   7.731  -3.312
  247   1HE2  GLN  31          1HE2      GLN  31  19.199   7.466  -5.519
  248   2HE2  GLN  31          2HE2      GLN  31  19.778   6.043  -6.241
  249    H    THR  32           H        THR  32  19.491   7.337   0.393
  250    HA   THR  32           HA       THR  32  21.125   8.708   2.446
  251    HB   THR  32           HB       THR  32  19.469   7.698   4.022
  252    HG1  THR  32           HG1      THR  32  17.677   6.665   3.076
  253   1HG2  THR  32          1HG2      THR  32  19.170   9.913   2.629
  254   2HG2  THR  32          3HG2      THR  32  17.901   8.998   1.818
  255   3HG2  THR  32          2HG2      THR  32  17.813   9.276   3.558
  256    H    PHE  33           H        PHE  33  21.960   7.382   4.294
  257    HA   PHE  33           HA       PHE  33  22.218   4.526   4.021
  258   1HB   PHE  33          2HB       PHE  33  24.376   4.244   3.271
  259   2HB   PHE  33          1HB       PHE  33  23.783   5.547   2.250
  260    HD1  PHE  33           HD1      PHE  33  26.356   4.532   4.475
  261    HD2  PHE  33           HD2      PHE  33  24.191   7.976   3.115
  262    HE1  PHE  33           HE1      PHE  33  28.288   5.977   5.074
  263    HE2  PHE  33           HE2      PHE  33  26.103   9.423   3.741
  264    HZ   PHE  33           HZ       PHE  33  28.158   8.425   4.691
  265    H    VAL  34           H        VAL  34  24.363   3.907   5.433
  266    HA   VAL  34           HA       VAL  34  24.108   5.507   7.994
  267    HB   VAL  34           HB       VAL  34  24.403   2.517   7.599
  268   1HG1  VAL  34          3HG1      VAL  34  24.476   4.197  10.127
  269   2HG1  VAL  34          2HG1      VAL  34  24.365   2.438  10.096
  270   3HG1  VAL  34          1HG1      VAL  34  25.803   3.240   9.467
  271   1HG2  VAL  34          3HG2      VAL  34  22.198   4.377   8.409
  272   2HG2  VAL  34          2HG2      VAL  34  22.117   2.892   7.461
  273   3HG2  VAL  34          1HG2      VAL  34  22.282   2.810   9.215
  274    H    TYR  35           H        TYR  35  26.025   6.214   8.894
  275    HA   TYR  35           HA       TYR  35  28.577   5.240   7.647
  276   1HB   TYR  35          2HB       TYR  35  28.306   7.655   7.554
  277   2HB   TYR  35          1HB       TYR  35  27.939   7.725   9.273
  278    HD1  TYR  35           HD1      TYR  35  30.643   5.636   7.714
  279    HD2  TYR  35           HD2      TYR  35  29.718   9.158   9.994
  280    HE1  TYR  35           HE1      TYR  35  33.038   5.933   8.206
  281    HE2  TYR  35           HE2      TYR  35  32.137   9.459  10.476
  282    HH   TYR  35           HH       TYR  35  34.175   8.333  10.474
  283    H    GLY  36           H        GLY  36  30.100   4.194   8.918
  284   1HA   GLY  36          1HA       GLY  36  30.869   2.950  10.732
  285   2HA   GLY  36          2HA       GLY  36  29.283   3.138  11.477
  286    H    GLY  37           H        GLY  37  31.456   5.758  10.450
  287   1HA   GLY  37          1HA       GLY  37  31.802   6.551  13.363
  288   2HA   GLY  37          2HA       GLY  37  31.530   7.733  12.093
  289    H    CYS  38           H        CYS  38  33.536   4.977  11.348
  290    HA   CYS  38           HA       CYS  38  35.961   6.797  11.454
  291   1HB   CYS  38          2HB       CYS  38  37.288   4.826  12.189
  292   2HB   CYS  38          1HB       CYS  38  36.027   5.241  13.352
  293    H    ARG  39           H        ARG  39  37.480   6.497   9.803
  294    HA   ARG  39           HA       ARG  39  38.259   5.942   7.740
  295   1HB   ARG  39          2HB       ARG  39  37.081   3.334   8.619
  296   2HB   ARG  39          1HB       ARG  39  37.838   3.486   7.033
  297   1HG   ARG  39          2HG       ARG  39  39.703   4.701   8.632
  298   2HG   ARG  39          1HG       ARG  39  39.079   3.456   9.714
  299   1HD   ARG  39          2HD       ARG  39  39.508   1.735   8.012
  300   2HD   ARG  39          1HD       ARG  39  40.096   2.973   6.893
  301    HE   ARG  39           HE       ARG  39  41.647   3.302   9.200
  302   1HH1  ARG  39          1HH1      ARG  39  43.592   2.265   9.528
  303   2HH1  ARG  39          2HH1      ARG  39  43.943   0.810   8.664
  304   1HH2  ARG  39          1HH2      ARG  39  40.934   0.785   6.977
  305   2HH2  ARG  39          2HH2      ARG  39  42.439  -0.028   7.222
  306    H    ALA  40           H        ALA  40  36.083   7.480   7.498
  307    HA   ALA  40           HA       ALA  40  34.017   6.253   5.821
  308   1HB   ALA  40          2HB       ALA  40  33.973   8.418   7.366
  309   2HB   ALA  40          1HB       ALA  40  34.503   9.220   5.889
  310   3HB   ALA  40          3HB       ALA  40  32.978   8.333   5.916
  311    H    LYS  41           H        LYS  41  33.685   7.798   3.644
  312    HA   LYS  41           HA       LYS  41  36.312   7.957   2.225
  313   1HB   LYS  41          2HB       LYS  41  33.803   6.659   1.118
  314   2HB   LYS  41          1HB       LYS  41  35.326   6.859   0.249
  315   1HG   LYS  41          2HG       LYS  41  35.010   5.310   2.844
  316   2HG   LYS  41          1HG       LYS  41  35.075   4.574   1.241
  317   1HD   LYS  41          2HD       LYS  41  37.334   5.182   0.922
  318   2HD   LYS  41          1HD       LYS  41  37.286   6.401   2.192
  319   1HE   LYS  41          2HE       LYS  41  36.778   3.521   2.890
  320   2HE   LYS  41          1HE       LYS  41  38.434   4.080   2.662
  321   1HZ   LYS  41          1HZ       LYS  41  37.157   5.993   4.249
  322   2HZ   LYS  41          3HZ       LYS  41  36.724   4.472   4.907
  323   3HZ   LYS  41          2HZ       LYS  41  38.369   4.884   4.716
  324    H    ARG  42           H        ARG  42  35.621   8.897  -0.237
  325    HA   ARG  42           HA       ARG  42  34.907  11.640   0.328
  326   1HB   ARG  42          2HB       ARG  42  35.343  10.105  -2.242
  327   2HB   ARG  42          1HB       ARG  42  34.691  11.733  -2.277
  328   1HG   ARG  42          2HG       ARG  42  36.682  12.378  -0.754
  329   2HG   ARG  42          1HG       ARG  42  37.380  10.832  -1.231
  330   1HD   ARG  42          2HD       ARG  42  37.276  11.486  -3.598
  331   2HD   ARG  42          1HD       ARG  42  36.506  13.016  -3.174
  332    HE   ARG  42           HE       ARG  42  38.895  12.932  -1.682
  333   1HH1  ARG  42          1HH1      ARG  42  40.840  13.759  -2.442
  334   2HH1  ARG  42          2HH1      ARG  42  41.053  13.997  -4.142
  335   1HH2  ARG  42          1HH2      ARG  42  37.922  12.855  -4.978
  336   2HH2  ARG  42          2HH2      ARG  42  39.411  13.490  -5.568
  337    H    ASN  43           H        ASN  43  33.165   8.974  -1.234
  338    HA   ASN  43           HA       ASN  43  30.790  10.455  -1.909
  339   1HB   ASN  43          2HB       ASN  43  31.611   7.973  -2.466
  340   2HB   ASN  43          1HB       ASN  43  30.675   7.575  -1.030
  341   1HD2  ASN  43          1HD2      ASN  43  30.124   6.819  -3.825
  342   2HD2  ASN  43          2HD2      ASN  43  28.575   7.444  -4.191
  343    H    ASN  44           H        ASN  44  30.645  11.784   0.075
  344    HA   ASN  44           HA       ASN  44  28.974  10.514   2.159
  345   1HB   ASN  44          2HB       ASN  44  31.446  10.212   2.809
  346   2HB   ASN  44          1HB       ASN  44  31.515  11.965   2.971
  347   1HD2  ASN  44          1HD2      ASN  44  30.974   9.178   4.773
  348   2HD2  ASN  44          2HD2      ASN  44  30.058   9.863   6.030
  349    H    PHE  45           H        PHE  45  27.425  11.961   2.721
  350    HA   PHE  45           HA       PHE  45  28.006  14.882   2.600
  351   1HB   PHE  45          2HB       PHE  45  25.637  13.535   1.242
  352   2HB   PHE  45          1HB       PHE  45  25.928  15.274   1.304
  353    HD1  PHE  45           HD1      PHE  45  26.847  12.123  -0.281
  354    HD2  PHE  45           HD2      PHE  45  27.939  16.247   0.199
  355    HE1  PHE  45           HE1      PHE  45  28.414  11.923  -2.186
  356    HE2  PHE  45           HE2      PHE  45  29.494  16.051  -1.717
  357    HZ   PHE  45           HZ       PHE  45  29.732  13.892  -2.903
  358    H    LYS  46           H        LYS  46  26.056  16.112   3.616
  359    HA   LYS  46           HA       LYS  46  25.122  14.487   5.942
  360   1HB   LYS  46          2HB       LYS  46  24.935  16.554   7.171
  361   2HB   LYS  46          1HB       LYS  46  26.499  16.573   6.359
  362   1HG   LYS  46          2HG       LYS  46  25.556  17.953   4.542
  363   2HG   LYS  46          1HG       LYS  46  23.980  17.920   5.330
  364   1HD   LYS  46          2HD       LYS  46  24.571  19.709   6.553
  365   2HD   LYS  46          1HD       LYS  46  25.841  18.749   7.312
  366   1HE   LYS  46          2HE       LYS  46  26.365  19.864   4.582
  367   2HE   LYS  46          1HE       LYS  46  26.410  20.970   5.958
  368   1HZ   LYS  46          2HZ       LYS  46  27.865  18.391   5.938
  369   2HZ   LYS  46          1HZ       LYS  46  28.561  19.837   5.381
  370   3HZ   LYS  46          3HZ       LYS  46  28.074  19.705   7.002
  371    H    SER  47           H        SER  47  24.046  16.365   3.238
  372    HA   SER  47           HA       SER  47  21.223  15.573   3.863
  373   1HB   SER  47          2HB       SER  47  20.380  17.727   3.546
  374   2HB   SER  47          1HB       SER  47  21.935  18.150   4.255
  375    HG   SER  47           HG       SER  47  22.345  19.144   2.438
  376    H    ALA  48           H        ALA  48  19.917  15.425   1.920
  377    HA   ALA  48           HA       ALA  48  21.353  14.278  -0.318
  378   1HB   ALA  48          3HB       ALA  48  19.072  13.553   0.256
  379   2HB   ALA  48          2HB       ALA  48  18.458  15.174  -0.064
  380   3HB   ALA  48          1HB       ALA  48  19.101  14.197  -1.385
  381    H    GLU  49           H        GLU  49  19.877  17.385   0.404
  382    HA   GLU  49           HA       GLU  49  20.088  18.641  -2.113
  383   1HB   GLU  49          2HB       GLU  49  20.600  19.864   0.600
  384   2HB   GLU  49          1HB       GLU  49  20.173  20.748  -0.856
  385   1HG   GLU  49          2HG       GLU  49  18.342  20.247   0.906
  386   2HG   GLU  49          1HG       GLU  49  17.945  20.035  -0.754
  387    H    ASP  50           H        ASP  50  22.396  18.390   0.558
  388    HA   ASP  50           HA       ASP  50  24.577  19.743  -0.609
  389   1HB   ASP  50          2HB       ASP  50  24.313  17.573   1.439
  390   2HB   ASP  50          1HB       ASP  50  25.916  18.019   0.874
  391    H    CYS  51           H        CYS  51  23.998  16.209  -0.626
  392    HA   CYS  51           HA       CYS  51  26.214  15.521  -2.278
  393   1HB   CYS  51          2HB       CYS  51  24.981  13.822  -1.069
  394   2HB   CYS  51          1HB       CYS  51  23.507  14.187  -1.962
  395    H    MET  52           H        MET  52  22.858  16.342  -3.180
  396    HA   MET  52           HA       MET  52  23.148  15.798  -5.989
  397   1HB   MET  52          2HB       MET  52  21.241  17.634  -4.507
  398   2HB   MET  52          1HB       MET  52  21.068  17.153  -6.197
  399   1HG   MET  52          2HG       MET  52  21.332  15.116  -3.978
  400   2HG   MET  52          1HG       MET  52  19.764  15.756  -4.466
  401   1HE   MET  52          3HE       MET  52  18.414  14.967  -5.956
  402   2HE   MET  52          2HE       MET  52  19.132  15.721  -7.377
  403   3HE   MET  52          1HE       MET  52  18.714  14.011  -7.413
  404    H    ARG  53           H        ARG  53  23.340  18.858  -4.156
  405    HA   ARG  53           HA       ARG  53  23.954  20.496  -6.459
  406   1HB   ARG  53          2HB       ARG  53  23.146  21.856  -4.814
  407   2HB   ARG  53          1HB       ARG  53  23.731  20.811  -3.524
  408   1HG   ARG  53          2HG       ARG  53  25.709  22.415  -5.135
  409   2HG   ARG  53          1HG       ARG  53  24.792  23.194  -3.848
  410   1HD   ARG  53          2HD       ARG  53  26.095  20.573  -3.249
  411   2HD   ARG  53          1HD       ARG  53  27.117  22.008  -3.323
  412    HE   ARG  53           HE       ARG  53  24.995  22.756  -1.694
  413   1HH1  ARG  53          1HH1      ARG  53  24.980  22.484   0.533
  414   2HH1  ARG  53          2HH1      ARG  53  25.974  21.252   1.255
  415   1HH2  ARG  53          1HH2      ARG  53  27.323  20.189  -1.744
  416   2HH2  ARG  53          2HH2      ARG  53  27.273  19.996  -0.011
  417    H    THR  54           H        THR  54  25.931  18.486  -4.374
  418    HA   THR  54           HA       THR  54  28.386  19.854  -5.362
  419    HB   THR  54           HB       THR  54  28.547  17.614  -3.388
  420    HG1  THR  54           HG1      THR  54  26.824  18.773  -2.551
  421   1HG2  THR  54          1HG2      THR  54  30.546  18.829  -4.210
  422   2HG2  THR  54          3HG2      THR  54  29.861  20.339  -3.605
  423   3HG2  THR  54          2HG2      THR  54  30.302  19.056  -2.478
  424    H    CYS  55           H        CYS  55  27.320  16.427  -4.943
  425    HA   CYS  55           HA       CYS  55  29.344  15.631  -6.962
  426   1HB   CYS  55          2HB       CYS  55  29.305  14.150  -5.111
  427   2HB   CYS  55          1HB       CYS  55  27.545  14.121  -5.054
  428    H    GLY  56           H        GLY  56  25.855  15.422  -6.352
  429   1HA   GLY  56          1HA       GLY  56  24.060  15.237  -7.899
  430   2HA   GLY  56          2HA       GLY  56  25.131  14.138  -8.783
  431    H    GLY  57           H        GLY  57  24.367  17.602  -8.312
  432   1HA   GLY  57          1HA       GLY  57  25.996  18.571 -10.491
  433   2HA   GLY  57          2HA       GLY  57  24.607  19.419  -9.805
  434    H    ALA  58           H        ALA  58  24.900  16.292 -11.530
  435    HA   ALA  58           HA       ALA  58  22.451  16.610 -12.985
  436   1HB   ALA  58          1HB       ALA  58  24.976  17.330 -14.506
  437   2HB   ALA  58          3HB       ALA  58  23.398  17.064 -15.248
  438   3HB   ALA  58          2HB       ALA  58  23.638  18.417 -14.143

  No H/Q in entry =         438
  Start of MODEL    3
    1    H1   ARG   1          1H        ARG   1  29.159  15.381 -11.721
    2    H2   ARG   1          3H        ARG   1  27.660  14.597 -11.890
    3    H3   ARG   1          2H        ARG   1  28.033  15.399 -10.435
    4    HA   ARG   1           HA       ARG   1  28.865  13.534  -9.615
    5   1HB   ARG   1          2HB       ARG   1  28.835  11.461 -11.042
    6   2HB   ARG   1          1HB       ARG   1  27.299  12.329 -11.019
    7   1HG   ARG   1          2HG       ARG   1  27.835  13.397 -13.163
    8   2HG   ARG   1          1HG       ARG   1  29.418  12.631 -13.175
    9   1HD   ARG   1          2HD       ARG   1  28.573  10.753 -14.069
   10   2HD   ARG   1          1HD       ARG   1  27.338  10.640 -12.816
   11    HE   ARG   1           HE       ARG   1  26.918  11.510 -15.515
   12   1HH1  ARG   1          1HH1      ARG   1  25.351  13.006 -16.126
   13   2HH1  ARG   1          2HH1      ARG   1  24.439  13.857 -14.904
   14   1HH2  ARG   1          1HH2      ARG   1  26.020  12.289 -12.294
   15   2HH2  ARG   1          2HH2      ARG   1  24.797  13.447 -12.771
   16    HA   PRO   2           HA       PRO   2  33.001  14.514 -11.799
   17   1HB   PRO   2          2HB       PRO   2  33.707  15.643  -9.148
   18   2HB   PRO   2          1HB       PRO   2  33.944  16.332 -10.766
   19   1HG   PRO   2          2HG       PRO   2  32.104  17.304  -9.098
   20   2HG   PRO   2          1HG       PRO   2  31.824  17.222 -10.847
   21   1HD   PRO   2          1HD       PRO   2  30.776  15.405  -8.688
   22   2HD   PRO   2          2HD       PRO   2  29.944  16.042 -10.123
   23    H    ASP   3           H        ASP   3  35.193  14.314  -9.792
   24    HA   ASP   3           HA       ASP   3  35.519  11.484  -9.763
   25   1HB   ASP   3          2HB       ASP   3  37.336  11.933  -8.017
   26   2HB   ASP   3          1HB       ASP   3  37.527  12.753  -9.585
   27    H    PHE   4           H        PHE   4  34.901  13.589  -6.944
   28    HA   PHE   4           HA       PHE   4  34.478  11.465  -5.126
   29   1HB   PHE   4          2HB       PHE   4  33.234  13.293  -3.782
   30   2HB   PHE   4          1HB       PHE   4  34.937  13.602  -4.168
   31    HD1  PHE   4           HD1      PHE   4  31.443  14.577  -4.762
   32    HD2  PHE   4           HD2      PHE   4  35.506  15.208  -5.996
   33    HE1  PHE   4           HE1      PHE   4  30.764  16.649  -5.943
   34    HE2  PHE   4           HE2      PHE   4  34.832  17.276  -7.186
   35    HZ   PHE   4           HZ       PHE   4  32.455  18.004  -7.157
   36    H    CYS   5           H        CYS   5  33.141  10.640  -7.299
   37    HA   CYS   5           HA       CYS   5  30.328  10.415  -6.355
   38   1HB   CYS   5          2HB       CYS   5  31.155  11.239  -9.159
   39   2HB   CYS   5          1HB       CYS   5  29.514  10.822  -8.678
   40    H    LEU   6           H        LEU   6  33.111   8.944  -7.233
   41    HA   LEU   6           HA       LEU   6  31.777   6.729  -8.707
   42   1HB   LEU   6          2HB       LEU   6  34.655   7.617  -8.522
   43   2HB   LEU   6          1HB       LEU   6  34.193   6.061  -9.215
   44    HG   LEU   6           HG       LEU   6  32.493   8.132 -10.287
   45   1HD1  LEU   6          2HD1      LEU   6  34.428   9.609  -9.761
   46   2HD1  LEU   6          1HD1      LEU   6  35.459   8.559 -10.738
   47   3HD1  LEU   6          3HD1      LEU   6  34.141   9.456 -11.493
   48   1HD2  LEU   6          1HD2      LEU   6  32.962   5.922 -11.303
   49   2HD2  LEU   6          3HD2      LEU   6  33.331   7.241 -12.414
   50   3HD2  LEU   6          2HD2      LEU   6  34.638   6.410 -11.568
   51    H    GLU   7           H        GLU   7  34.276   7.084  -6.102
   52    HA   GLU   7           HA       GLU   7  34.281   4.364  -5.348
   53   1HB   GLU   7          2HB       GLU   7  34.684   5.437  -2.925
   54   2HB   GLU   7          1HB       GLU   7  35.924   5.476  -4.173
   55   1HG   GLU   7          2HG       GLU   7  35.839   7.735  -4.320
   56   2HG   GLU   7          1HG       GLU   7  34.075   7.741  -4.379
   57    HA   PRO   8           HA       PRO   8  30.020   3.952  -4.123
   58   1HB   PRO   8          2HB       PRO   8  30.163   1.391  -3.147
   59   2HB   PRO   8          1HB       PRO   8  30.192   1.777  -4.879
   60   1HG   PRO   8          2HG       PRO   8  32.460   1.151  -3.039
   61   2HG   PRO   8          1HG       PRO   8  32.159   0.568  -4.691
   62   1HD   PRO   8          1HD       PRO   8  33.907   2.599  -4.159
   63   2HD   PRO   8          2HD       PRO   8  32.965   2.534  -5.667
   64    HA   PRO   9           HA       PRO   9  29.360   4.864   0.182
   65   1HB   PRO   9          2HB       PRO   9  27.829   2.472   0.824
   66   2HB   PRO   9          1HB       PRO   9  27.262   4.134   0.602
   67   1HG   PRO   9          2HG       PRO   9  27.078   1.897  -1.202
   68   2HG   PRO   9          1HG       PRO   9  26.352   3.502  -1.340
   69   1HD   PRO   9          1HD       PRO   9  28.417   2.503  -2.934
   70   2HD   PRO   9          2HD       PRO   9  27.976   4.213  -2.790
   71    H    TYR  10           H        TYR  10  30.561   4.404   2.096
   72    HA   TYR  10           HA       TYR  10  31.701   1.696   2.563
   73   1HB   TYR  10          2HB       TYR  10  33.242   3.291   1.296
   74   2HB   TYR  10          1HB       TYR  10  33.258   4.326   2.713
   75    HD1  TYR  10           HD1      TYR  10  34.661   1.420   1.111
   76    HD2  TYR  10           HD2      TYR  10  34.142   3.333   4.920
   77    HE1  TYR  10           HE1      TYR  10  36.583   0.144   2.013
   78    HE2  TYR  10           HE2      TYR  10  36.058   2.042   5.824
   79    HH   TYR  10           HH       TYR  10  37.656  -0.456   3.913
   80    H    THR  11           H        THR  11  30.765   1.249   4.500
   81    HA   THR  11           HA       THR  11  29.996   3.299   6.431
   82    HB   THR  11           HB       THR  11  29.700   0.281   6.343
   83    HG1  THR  11           HG1      THR  11  27.722   2.314   6.342
   84   1HG2  THR  11          1HG2      THR  11  29.954   1.194   8.685
   85   2HG2  THR  11          3HG2      THR  11  28.524   2.175   8.378
   86   3HG2  THR  11          2HG2      THR  11  28.406   0.418   8.360
   87    H    GLY  12           H        GLY  12  32.440   0.801   6.038
   88   1HA   GLY  12          1HA       GLY  12  34.071   1.994   8.164
   89   2HA   GLY  12          2HA       GLY  12  34.543   0.650   7.129
   90    HA   PRO  13           HA       PRO  13  33.963  -2.139  10.476
   91   1HB   PRO  13          2HB       PRO  13  35.667  -1.264  12.487
   92   2HB   PRO  13          1HB       PRO  13  36.159  -2.219  11.079
   93   1HG   PRO  13          2HG       PRO  13  36.445   0.680  11.592
   94   2HG   PRO  13          1HG       PRO  13  37.487  -0.417  10.673
   95   1HD   PRO  13          1HD       PRO  13  35.765   1.379   9.498
   96   2HD   PRO  13          2HD       PRO  13  36.290  -0.121   8.721
   97    H    CYS  14           H        CYS  14  34.027   1.160  11.850
   98    HA   CYS  14           HA       CYS  14  32.541   0.538  14.210
   99   1HB   CYS  14          2HB       CYS  14  32.531   3.171  12.706
  100   2HB   CYS  14          1HB       CYS  14  32.180   2.928  14.417
  101    H    LYS  15           H        LYS  15  30.282   1.130  14.676
  102    HA   LYS  15           HA       LYS  15  28.545   1.146  12.301
  103   1HB   LYS  15          2HB       LYS  15  28.163  -0.640  14.716
  104   2HB   LYS  15          1HB       LYS  15  27.032  -0.502  13.368
  105   1HG   LYS  15          2HG       LYS  15  29.929  -1.320  13.012
  106   2HG   LYS  15          1HG       LYS  15  28.623  -2.482  13.243
  107   1HD   LYS  15          2HD       LYS  15  27.610  -1.957  11.195
  108   2HD   LYS  15          1HD       LYS  15  28.383  -0.376  11.104
  109   1HE   LYS  15          2HE       LYS  15  29.822  -3.035  10.847
  110   2HE   LYS  15          1HE       LYS  15  29.393  -1.975   9.501
  111   1HZ   LYS  15          3HZ       LYS  15  30.649  -0.243  11.086
  112   2HZ   LYS  15          2HZ       LYS  15  31.484  -1.671  11.529
  113   3HZ   LYS  15          1HZ       LYS  15  31.466  -1.146   9.892
  114    H    ALA  16           H        ALA  16  29.353   3.282  13.997
  115    HA   ALA  16           HA       ALA  16  27.450   3.862  16.012
  116   1HB   ALA  16          1HB       ALA  16  29.519   5.207  15.748
  117   2HB   ALA  16          2HB       ALA  16  28.086   6.236  15.707
  118   3HB   ALA  16          3HB       ALA  16  28.905   5.803  14.202
  119    H    ARG  17           H        ARG  17  25.421   4.119  15.877
  120    HA   ARG  17           HA       ARG  17  23.889   3.947  13.558
  121   1HB   ARG  17          2HB       ARG  17  23.372   4.737  16.360
  122   2HB   ARG  17          1HB       ARG  17  22.162   5.256  15.187
  123   1HG   ARG  17          2HG       ARG  17  21.298   3.185  15.287
  124   2HG   ARG  17          1HG       ARG  17  22.751   2.610  14.476
  125   1HD   ARG  17          2HD       ARG  17  23.854   2.450  16.732
  126   2HD   ARG  17          1HD       ARG  17  22.297   2.816  17.471
  127    HE   ARG  17           HE       ARG  17  23.172   0.255  16.482
  128   1HH1  ARG  17          1HH1      ARG  17  21.755  -1.381  15.928
  129   2HH1  ARG  17          2HH1      ARG  17  20.076  -1.023  15.727
  130   1HH2  ARG  17          1HH2      ARG  17  20.438   2.329  16.459
  131   2HH2  ARG  17          2HH2      ARG  17  19.330   1.078  16.022
  132    H    ILE  18           H        ILE  18  25.762   5.841  12.806
  133    HA   ILE  18           HA       ILE  18  24.356   8.449  12.815
  134    HB   ILE  18           HB       ILE  18  27.082   7.755  11.650
  135   1HG1  ILE  18          2HG1      ILE  18  26.358   9.087  14.289
  136   2HG1  ILE  18          1HG1      ILE  18  26.995   7.452  14.115
  137   1HG2  ILE  18          3HG2      ILE  18  25.945   9.754  10.682
  138   2HG2  ILE  18          2HG2      ILE  18  25.766  10.418  12.307
  139   3HG2  ILE  18          1HG2      ILE  18  27.374  10.195  11.616
  140   1HD1  ILE  18          2HD1      ILE  18  29.007   8.400  12.978
  141   2HD1  ILE  18          1HD1      ILE  18  28.391  10.022  13.302
  142   3HD1  ILE  18          3HD1      ILE  18  28.838   8.963  14.641
  143    H    ILE  19           H        ILE  19  22.721   8.320  11.396
  144    HA   ILE  19           HA       ILE  19  22.935   7.032   8.794
  145    HB   ILE  19           HB       ILE  19  20.841   9.123   9.184
  146   1HG1  ILE  19          2HG1      ILE  19  21.006   8.111  11.462
  147   2HG1  ILE  19          1HG1      ILE  19  19.494   7.694  10.661
  148   1HG2  ILE  19          2HG2      ILE  19  21.201   6.470   7.887
  149   2HG2  ILE  19          1HG2      ILE  19  19.579   6.837   8.479
  150   3HG2  ILE  19          3HG2      ILE  19  20.354   7.906   7.310
  151   1HD1  ILE  19          1HD1      ILE  19  20.665   5.552   9.878
  152   2HD1  ILE  19          3HD1      ILE  19  21.929   5.944  11.042
  153   3HD1  ILE  19          2HD1      ILE  19  20.283   5.653  11.598
  154    H    ARG  20           H        ARG  20  23.389   7.983   6.835
  155    HA   ARG  20           HA       ARG  20  23.839  10.916   6.722
  156   1HB   ARG  20          2HB       ARG  20  25.940   8.879   5.909
  157   2HB   ARG  20          1HB       ARG  20  26.067  10.620   5.693
  158   1HG   ARG  20          2HG       ARG  20  25.606   9.497   8.446
  159   2HG   ARG  20          1HG       ARG  20  27.222   9.475   7.760
  160   1HD   ARG  20          2HD       ARG  20  25.483  11.932   8.097
  161   2HD   ARG  20          1HD       ARG  20  26.880  11.509   9.086
  162    HE   ARG  20           HE       ARG  20  27.834  11.510   6.454
  163   1HH1  ARG  20          1HH1      ARG  20  28.776  13.260   5.510
  164   2HH1  ARG  20          2HH1      ARG  20  28.401  14.856   6.077
  165   1HH2  ARG  20          1HH2      ARG  20  26.207  13.738   8.505
  166   2HH2  ARG  20          2HH2      ARG  20  26.973  15.121   7.811
  167    H    TYR  21           H        TYR  21  24.520  11.459   4.344
  168    HA   TYR  21           HA       TYR  21  22.782   9.856   2.485
  169   1HB   TYR  21          2HB       TYR  21  23.585  12.779   2.439
  170   2HB   TYR  21          1HB       TYR  21  22.686  11.982   1.149
  171    HD1  TYR  21           HD1      TYR  21  22.614  12.624   4.816
  172    HD2  TYR  21           HD2      TYR  21  20.347  11.808   1.284
  173    HE1  TYR  21           HE1      TYR  21  20.524  12.982   6.075
  174    HE2  TYR  21           HE2      TYR  21  18.250  12.192   2.542
  175    HH   TYR  21           HH       TYR  21  17.735  11.981   5.349
  176    H    PHE  22           H        PHE  22  23.628   9.604   0.251
  177    HA   PHE  22           HA       PHE  22  26.505  10.283  -0.175
  178   1HB   PHE  22          2HB       PHE  22  27.266   8.084  -0.483
  179   2HB   PHE  22          1HB       PHE  22  26.210   7.929   0.916
  180    HD1  PHE  22           HD1      PHE  22  26.906   6.684  -2.340
  181    HD2  PHE  22           HD2      PHE  22  23.690   7.428   0.404
  182    HE1  PHE  22           HE1      PHE  22  25.475   5.083  -3.597
  183    HE2  PHE  22           HE2      PHE  22  22.257   5.836  -0.834
  184    HZ   PHE  22           HZ       PHE  22  23.140   4.667  -2.846
  185    H    TYR  23           H        TYR  23  27.167   9.476  -2.502
  186    HA   TYR  23           HA       TYR  23  24.910  10.234  -4.356
  187   1HB   TYR  23          2HB       TYR  23  26.963  11.514  -4.634
  188   2HB   TYR  23          1HB       TYR  23  27.914  10.037  -4.731
  189    HD1  TYR  23           HD1      TYR  23  28.489   9.262  -6.844
  190    HD2  TYR  23           HD2      TYR  23  24.893  11.567  -6.389
  191    HE1  TYR  23           HE1      TYR  23  28.141   9.207  -9.302
  192    HE2  TYR  23           HE2      TYR  23  24.547  11.503  -8.849
  193    HH   TYR  23           HH       TYR  23  25.936   9.439 -10.860
  194    H    ASN  24           H        ASN  24  23.850   8.485  -5.326
  195    HA   ASN  24           HA       ASN  24  25.179   5.851  -5.355
  196   1HB   ASN  24          2HB       ASN  24  22.756   6.086  -4.729
  197   2HB   ASN  24          1HB       ASN  24  22.408   6.559  -6.391
  198   1HD2  ASN  24          1HD2      ASN  24  21.372   4.142  -5.099
  199   2HD2  ASN  24          2HD2      ASN  24  22.008   2.817  -5.960
  200    H    ALA  25           H        ALA  25  26.803   6.016  -6.893
  201    HA   ALA  25           HA       ALA  25  26.372   7.200  -9.491
  202   1HB   ALA  25          2HB       ALA  25  28.623   6.928  -8.403
  203   2HB   ALA  25          3HB       ALA  25  28.571   6.319 -10.054
  204   3HB   ALA  25          1HB       ALA  25  28.520   5.192  -8.701
  205    H    LYS  26           H        LYS  26  25.271   4.235  -8.197
  206    HA   LYS  26           HA       LYS  26  25.579   2.542 -10.534
  207   1HB   LYS  26          2HB       LYS  26  24.698   2.210  -7.891
  208   2HB   LYS  26          1HB       LYS  26  23.275   1.876  -8.878
  209   1HG   LYS  26          2HG       LYS  26  25.979   0.682  -9.516
  210   2HG   LYS  26          1HG       LYS  26  24.845  -0.107  -8.416
  211   1HD   LYS  26          2HD       LYS  26  23.131  -0.139 -10.170
  212   2HD   LYS  26          1HD       LYS  26  24.218   0.706 -11.270
  213   1HE   LYS  26          2HE       LYS  26  25.790  -1.175 -11.191
  214   2HE   LYS  26          1HE       LYS  26  24.732  -2.024 -10.059
  215   1HZ   LYS  26          3HZ       LYS  26  22.968  -1.921 -11.754
  216   2HZ   LYS  26          2HZ       LYS  26  24.068  -1.221 -12.845
  217   3HZ   LYS  26          1HZ       LYS  26  24.315  -2.810 -12.283
  218    H    ALA  27           H        ALA  27  23.244   4.982  -9.572
  219    HA   ALA  27           HA       ALA  27  21.689   4.429 -12.097
  220   1HB   ALA  27          1HB       ALA  27  20.276   3.778 -10.230
  221   2HB   ALA  27          2HB       ALA  27  19.673   5.299 -10.885
  222   3HB   ALA  27          3HB       ALA  27  20.612   5.293  -9.390
  223    H    GLY  28           H        GLY  28  23.396   6.734 -10.141
  224   1HA   GLY  28          1HA       GLY  28  22.939   8.788 -12.264
  225   2HA   GLY  28          2HA       GLY  28  24.150   8.833 -10.986
  226    H    LEU  29           H        LEU  29  22.595   8.401  -8.741
  227    HA   LEU  29           HA       LEU  29  21.369  11.054  -8.437
  228   1HB   LEU  29          2HB       LEU  29  19.665   8.970  -9.163
  229   2HB   LEU  29          1HB       LEU  29  19.515   9.028  -7.414
  230    HG   LEU  29           HG       LEU  29  19.265  11.595  -7.742
  231   1HD1  LEU  29          1HD1      LEU  29  19.035  10.508 -10.530
  232   2HD1  LEU  29          3HD1      LEU  29  18.006  11.860 -10.059
  233   3HD1  LEU  29          2HD1      LEU  29  19.760  12.018  -9.976
  234   1HD2  LEU  29          3HD2      LEU  29  17.466   9.979  -7.057
  235   2HD2  LEU  29          2HD2      LEU  29  16.861  11.340  -8.005
  236   3HD2  LEU  29          1HD2      LEU  29  17.075   9.762  -8.764
  237    H    CYS  30           H        CYS  30  21.165  11.581  -6.185
  238    HA   CYS  30           HA       CYS  30  23.007  10.117  -4.474
  239   1HB   CYS  30          2HB       CYS  30  21.213  12.484  -3.855
  240   2HB   CYS  30          1HB       CYS  30  22.440  11.839  -2.763
  241    H    GLN  31           H        GLN  31  22.400   9.294  -2.314
  242    HA   GLN  31           HA       GLN  31  19.547   8.704  -1.868
  243   1HB   GLN  31          2HB       GLN  31  21.463   6.700  -2.916
  244   2HB   GLN  31          1HB       GLN  31  20.489   6.165  -1.546
  245   1HG   GLN  31          2HG       GLN  31  18.570   6.127  -2.767
  246   2HG   GLN  31          1HG       GLN  31  18.956   7.636  -3.592
  247   1HE2  GLN  31          1HE2      GLN  31  19.376   7.370  -5.785
  248   2HE2  GLN  31          2HE2      GLN  31  19.974   5.952  -6.499
  249    H    THR  32           H        THR  32  19.584   7.058   0.131
  250    HA   THR  32           HA       THR  32  21.148   8.413   2.266
  251    HB   THR  32           HB       THR  32  19.430   7.333   3.751
  252    HG1  THR  32           HG1      THR  32  17.701   6.335   2.746
  253   1HG2  THR  32          3HG2      THR  32  19.228   9.595   2.214
  254   2HG2  THR  32          2HG2      THR  32  17.764   8.723   1.753
  255   3HG2  THR  32          1HG2      THR  32  18.057   9.125   3.447
  256    H    PHE  33           H        PHE  33  22.067   7.130   4.022
  257    HA   PHE  33           HA       PHE  33  22.228   4.248   3.793
  258   1HB   PHE  33          2HB       PHE  33  24.400   3.926   3.084
  259   2HB   PHE  33          1HB       PHE  33  23.819   5.208   2.030
  260    HD1  PHE  33           HD1      PHE  33  26.346   4.234   4.345
  261    HD2  PHE  33           HD2      PHE  33  24.268   7.650   2.788
  262    HE1  PHE  33           HE1      PHE  33  28.285   5.666   4.921
  263    HE2  PHE  33           HE2      PHE  33  26.194   9.089   3.399
  264    HZ   PHE  33           HZ       PHE  33  28.209   8.099   4.439
  265    H    VAL  34           H        VAL  34  24.441   3.656   5.239
  266    HA   VAL  34           HA       VAL  34  24.100   5.275   7.785
  267    HB   VAL  34           HB       VAL  34  24.419   2.282   7.432
  268   1HG1  VAL  34          3HG1      VAL  34  24.428   3.994   9.940
  269   2HG1  VAL  34          2HG1      VAL  34  24.347   2.233   9.928
  270   3HG1  VAL  34          1HG1      VAL  34  25.784   3.053   9.318
  271   1HG2  VAL  34          2HG2      VAL  34  22.125   3.716   7.327
  272   2HG2  VAL  34          1HG2      VAL  34  22.201   2.111   8.061
  273   3HG2  VAL  34          3HG2      VAL  34  22.272   3.551   9.080
  274    H    TYR  35           H        TYR  35  25.998   6.089   8.614
  275    HA   TYR  35           HA       TYR  35  28.576   5.106   7.469
  276   1HB   TYR  35          2HB       TYR  35  28.289   7.519   7.440
  277   2HB   TYR  35          1HB       TYR  35  27.876   7.533   9.152
  278    HD1  TYR  35           HD1      TYR  35  30.628   5.535   7.565
  279    HD2  TYR  35           HD2      TYR  35  29.624   8.931   9.994
  280    HE1  TYR  35           HE1      TYR  35  33.015   5.835   8.115
  281    HE2  TYR  35           HE2      TYR  35  32.030   9.238  10.530
  282    HH   TYR  35           HH       TYR  35  34.084   8.110  10.524
  283    H    GLY  36           H        GLY  36  30.124   4.108   8.797
  284   1HA   GLY  36          1HA       GLY  36  30.786   2.758  10.600
  285   2HA   GLY  36          2HA       GLY  36  29.182   2.967  11.302
  286    H    GLY  37           H        GLY  37  31.444   5.555  10.384
  287   1HA   GLY  37          1HA       GLY  37  31.773   6.247  13.326
  288   2HA   GLY  37          2HA       GLY  37  31.471   7.488  12.114
  289    H    CYS  38           H        CYS  38  33.486   4.736  11.325
  290    HA   CYS  38           HA       CYS  38  35.900   6.562  11.422
  291   1HB   CYS  38          2HB       CYS  38  37.229   4.523  12.034
  292   2HB   CYS  38          1HB       CYS  38  36.059   4.994  13.267
  293    H    ARG  39           H        ARG  39  37.424   6.280   9.788
  294    HA   ARG  39           HA       ARG  39  38.198   5.793   7.722
  295   1HB   ARG  39          2HB       ARG  39  36.957   3.167   8.448
  296   2HB   ARG  39          1HB       ARG  39  37.807   3.388   6.920
  297   1HG   ARG  39          2HG       ARG  39  39.544   4.509   8.770
  298   2HG   ARG  39          1HG       ARG  39  38.895   3.111   9.627
  299   1HD   ARG  39          2HD       ARG  39  39.598   1.611   7.914
  300   2HD   ARG  39          1HD       ARG  39  39.934   2.934   6.793
  301    HE   ARG  39           HE       ARG  39  41.590   3.425   8.987
  302   1HH1  ARG  39          1HH1      ARG  39  43.677   2.641   9.143
  303   2HH1  ARG  39          2HH1      ARG  39  44.141   1.254   8.221
  304   1HH2  ARG  39          1HH2      ARG  39  41.031   0.875   6.766
  305   2HH2  ARG  39          2HH2      ARG  39  42.640   0.252   6.874
  306    H    ALA  40           H        ALA  40  36.056   7.371   7.525
  307    HA   ALA  40           HA       ALA  40  33.977   6.237   5.801
  308   1HB   ALA  40          2HB       ALA  40  33.951   8.360   7.394
  309   2HB   ALA  40          1HB       ALA  40  34.537   9.191   5.953
  310   3HB   ALA  40          3HB       ALA  40  32.989   8.343   5.918
  311    H    LYS  41           H        LYS  41  33.687   7.775   3.646
  312    HA   LYS  41           HA       LYS  41  36.332   7.950   2.249
  313   1HB   LYS  41          2HB       LYS  41  33.829   6.663   1.109
  314   2HB   LYS  41          1HB       LYS  41  35.368   6.850   0.267
  315   1HG   LYS  41          2HG       LYS  41  34.997   5.305   2.856
  316   2HG   LYS  41          1HG       LYS  41  35.070   4.566   1.256
  317   1HD   LYS  41          2HD       LYS  41  37.338   5.146   0.956
  318   2HD   LYS  41          1HD       LYS  41  37.293   6.370   2.221
  319   1HE   LYS  41          2HE       LYS  41  36.751   3.496   2.922
  320   2HE   LYS  41          1HE       LYS  41  38.413   4.043   2.713
  321   1HZ   LYS  41          1HZ       LYS  41  37.132   5.971   4.275
  322   2HZ   LYS  41          3HZ       LYS  41  36.672   4.456   4.936
  323   3HZ   LYS  41          2HZ       LYS  41  38.326   4.853   4.764
  324    H    ARG  42           H        ARG  42  35.631   8.875  -0.221
  325    HA   ARG  42           HA       ARG  42  34.909  11.614   0.351
  326   1HB   ARG  42          2HB       ARG  42  35.454  10.091  -2.191
  327   2HB   ARG  42          1HB       ARG  42  34.683  11.666  -2.283
  328   1HG   ARG  42          2HG       ARG  42  36.591  12.435  -0.670
  329   2HG   ARG  42          1HG       ARG  42  37.414  10.976  -1.215
  330   1HD   ARG  42          2HD       ARG  42  37.237  11.725  -3.549
  331   2HD   ARG  42          1HD       ARG  42  36.363  13.175  -3.045
  332    HE   ARG  42           HE       ARG  42  38.750  13.178  -1.557
  333   1HH1  ARG  42          1HH1      ARG  42  40.629  14.180  -2.257
  334   2HH1  ARG  42          2HH1      ARG  42  40.834  14.519  -3.941
  335   1HH2  ARG  42          1HH2      ARG  42  37.798  13.188  -4.856
  336   2HH2  ARG  42          2HH2      ARG  42  39.236  13.961  -5.408
  337    H    ASN  43           H        ASN  43  33.175   8.973  -1.290
  338    HA   ASN  43           HA       ASN  43  30.802  10.470  -1.933
  339   1HB   ASN  43          2HB       ASN  43  31.622   7.926  -2.415
  340   2HB   ASN  43          1HB       ASN  43  30.548   7.614  -1.057
  341   1HD2  ASN  43          1HD2      ASN  43  30.292   7.010  -4.019
  342   2HD2  ASN  43          2HD2      ASN  43  28.773   7.665  -4.453
  343    H    ASN  44           H        ASN  44  30.469  11.799   0.028
  344    HA   ASN  44           HA       ASN  44  28.895  10.424   2.104
  345   1HB   ASN  44          2HB       ASN  44  31.372  10.172   2.760
  346   2HB   ASN  44          1HB       ASN  44  31.389  11.919   2.988
  347   1HD2  ASN  44          1HD2      ASN  44  30.963   9.076   4.697
  348   2HD2  ASN  44          2HD2      ASN  44  29.996   9.674   5.959
  349    H    PHE  45           H        PHE  45  27.296  11.813   2.706
  350    HA   PHE  45           HA       PHE  45  27.803  14.737   2.736
  351   1HB   PHE  45          2HB       PHE  45  25.579  13.391   1.181
  352   2HB   PHE  45          1HB       PHE  45  25.668  15.126   1.483
  353    HD1  PHE  45           HD1      PHE  45  26.842  12.408  -0.568
  354    HD2  PHE  45           HD2      PHE  45  27.738  16.387   0.750
  355    HE1  PHE  45           HE1      PHE  45  28.465  12.672  -2.445
  356    HE2  PHE  45           HE2      PHE  45  29.343  16.650  -1.107
  357    HZ   PHE  45           HZ       PHE  45  29.708  14.795  -2.702
  358    H    LYS  46           H        LYS  46  25.829  15.896   3.761
  359    HA   LYS  46           HA       LYS  46  24.850  14.137   5.961
  360   1HB   LYS  46          2HB       LYS  46  24.635  16.118   7.308
  361   2HB   LYS  46          1HB       LYS  46  26.207  16.207   6.516
  362   1HG   LYS  46          2HG       LYS  46  25.277  17.689   4.788
  363   2HG   LYS  46          1HG       LYS  46  23.684  17.578   5.533
  364   1HD   LYS  46          2HD       LYS  46  24.219  19.310   6.865
  365   2HD   LYS  46          1HD       LYS  46  25.475  18.317   7.604
  366   1HE   LYS  46          2HE       LYS  46  26.014  19.659   4.966
  367   2HE   LYS  46          1HE       LYS  46  26.127  20.596   6.458
  368   1HZ   LYS  46          2HZ       LYS  46  27.476  17.981   6.181
  369   2HZ   LYS  46          1HZ       LYS  46  28.216  19.411   5.636
  370   3HZ   LYS  46          3HZ       LYS  46  27.815  19.237   7.278
  371    H    SER  47           H        SER  47  23.811  16.077   3.286
  372    HA   SER  47           HA       SER  47  20.988  15.271   3.855
  373   1HB   SER  47          2HB       SER  47  20.121  17.424   3.592
  374   2HB   SER  47          1HB       SER  47  21.642  17.819   4.384
  375    HG   SER  47           HG       SER  47  22.166  18.879   2.631
  376    H    ALA  48           H        ALA  48  19.697  15.158   1.909
  377    HA   ALA  48           HA       ALA  48  21.128  14.143  -0.385
  378   1HB   ALA  48          3HB       ALA  48  18.779  13.494   0.236
  379   2HB   ALA  48          2HB       ALA  48  18.248  15.106  -0.246
  380   3HB   ALA  48          1HB       ALA  48  18.931  14.005  -1.445
  381    H    GLU  49           H        GLU  49  19.631  17.224   0.443
  382    HA   GLU  49           HA       GLU  49  19.884  18.577  -2.026
  383   1HB   GLU  49          2HB       GLU  49  20.372  19.710   0.735
  384   2HB   GLU  49          1HB       GLU  49  19.965  20.643  -0.697
  385   1HG   GLU  49          2HG       GLU  49  18.096  20.132   0.989
  386   2HG   GLU  49          1HG       GLU  49  17.734  19.878  -0.672
  387    H    ASP  50           H        ASP  50  22.142  18.267   0.675
  388    HA   ASP  50           HA       ASP  50  24.350  19.647  -0.370
  389   1HB   ASP  50          2HB       ASP  50  24.017  17.378   1.549
  390   2HB   ASP  50          1HB       ASP  50  25.642  17.807   1.035
  391    H    CYS  51           H        CYS  51  23.810  16.115  -0.575
  392    HA   CYS  51           HA       CYS  51  26.049  15.565  -2.246
  393   1HB   CYS  51          2HB       CYS  51  24.904  13.788  -1.096
  394   2HB   CYS  51          1HB       CYS  51  23.402  14.123  -1.955
  395    H    MET  52           H        MET  52  22.693  16.393  -3.142
  396    HA   MET  52           HA       MET  52  23.008  15.918  -5.964
  397   1HB   MET  52          2HB       MET  52  21.095  17.627  -4.356
  398   2HB   MET  52          1HB       MET  52  20.986  17.476  -6.111
  399   1HG   MET  52          2HG       MET  52  20.907  15.169  -4.139
  400   2HG   MET  52          1HG       MET  52  19.513  15.835  -4.992
  401   1HE   MET  52          2HE       MET  52  19.373  16.000  -7.606
  402   2HE   MET  52          1HE       MET  52  19.449  14.392  -8.327
  403   3HE   MET  52          3HE       MET  52  18.575  14.644  -6.809
  404    H    ARG  53           H        ARG  53  23.225  18.905  -4.030
  405    HA   ARG  53           HA       ARG  53  23.925  20.603  -6.260
  406   1HB   ARG  53          2HB       ARG  53  23.109  21.932  -4.597
  407   2HB   ARG  53          1HB       ARG  53  23.624  20.827  -3.328
  408   1HG   ARG  53          2HG       ARG  53  25.695  22.432  -4.815
  409   2HG   ARG  53          1HG       ARG  53  24.756  23.193  -3.534
  410   1HD   ARG  53          2HD       ARG  53  25.993  20.521  -2.995
  411   2HD   ARG  53          1HD       ARG  53  27.029  21.947  -2.960
  412    HE   ARG  53           HE       ARG  53  24.843  22.633  -1.386
  413   1HH1  ARG  53          1HH1      ARG  53  24.734  22.263   0.822
  414   2HH1  ARG  53          2HH1      ARG  53  25.700  21.000   1.533
  415   1HH2  ARG  53          1HH2      ARG  53  27.173  20.059  -1.451
  416   2HH2  ARG  53          2HH2      ARG  53  27.045  19.791   0.268
  417    H    THR  54           H        THR  54  25.816  18.506  -4.183
  418    HA   THR  54           HA       THR  54  28.294  19.872  -5.044
  419    HB   THR  54           HB       THR  54  28.327  17.507  -3.198
  420    HG1  THR  54           HG1      THR  54  26.665  18.725  -2.335
  421   1HG2  THR  54          1HG2      THR  54  30.414  18.676  -3.952
  422   2HG2  THR  54          3HG2      THR  54  29.812  20.156  -3.200
  423   3HG2  THR  54          2HG2      THR  54  30.174  18.745  -2.206
  424    H    CYS  55           H        CYS  55  27.282  16.426  -4.823
  425    HA   CYS  55           HA       CYS  55  29.287  15.761  -6.927
  426   1HB   CYS  55          2HB       CYS  55  29.332  14.210  -5.141
  427   2HB   CYS  55          1HB       CYS  55  27.574  14.145  -5.026
  428    H    GLY  56           H        GLY  56  25.805  15.481  -6.245
  429   1HA   GLY  56          1HA       GLY  56  23.993  15.314  -7.777
  430   2HA   GLY  56          2HA       GLY  56  25.063  14.224  -8.682
  431    H    GLY  57           H        GLY  57  24.321  17.699  -8.150
  432   1HA   GLY  57          1HA       GLY  57  25.912  18.688 -10.352
  433   2HA   GLY  57          2HA       GLY  57  24.541  19.538  -9.621
  434    H    ALA  58           H        ALA  58  24.763  16.422 -11.369
  435    HA   ALA  58           HA       ALA  58  22.289  16.735 -12.760
  436   1HB   ALA  58          1HB       ALA  58  24.759  17.539 -14.326
  437   2HB   ALA  58          3HB       ALA  58  23.178  17.232 -15.045
  438   3HB   ALA  58          2HB       ALA  58  23.394  18.580 -13.928

  No H/Q in entry =         438