*HEADER    NEUROPEPTIDE                            10-NOV-03   1V46              
*TITLE     SOLUTION STRUCTURE OF CCAP (CRUSTACEAN CARDIOACTIVE                   
*TITLE    2 PEPTIDE) FROM DROSOPHILA MELANOGASTER                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CARDIOACTIVE PEPTIDE;                                      
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: CCAP;                                                       
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN                     
*SOURCE   4 DROSOPHILA MELANOGASTER.                                             
*KEYWDS    NEUROPEPTIDE                                                          
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    K.NAGATA, M.TANOKURA                                                  
*REVDAT   1   14-DEC-04 1V46    0                                                

the upper-limit distance

  1 NPRO HN2     8 GLY  QA      4.18 
  1 NPRO HA      2 PHE  HN      2.84 
  1 NPRO HB2     2 PHE  HN      3.98 
  1 NPRO HB3     2 PHE  HN      3.98 
  1 NPRO QB      2 PHE  HN      3.83 
  2 PHE  HN      2 PHE  HA      2.79 
  2 PHE  HN      2 PHE  HB2     3.26 
  2 PHE  HN      2 PHE  HB3     3.83 
  2 PHE  HA      2 PHE  HB2     2.72 
  2 PHE  HA      2 PHE  HB3     2.77 
  2 PHE  HA      3 CYSS HN      2.68 
  2 PHE  HB3     3 CYSS HN      3.52 
  3 CYSS HN      3 CYSS HB2     3.15 
  3 CYSS HN      3 CYSS HB3     3.72 
  3 CYSS HA      3 CYSS HB2     2.92 
  3 CYSS HA      3 CYSS HB3     2.92 
  3 CYSS HA      4 ASN  HN      2.42 
  3 CYSS CB      9 CYSS SG      3.10 
  3 CYSS HB2     4 ASN  HN      3.62 
  3 CYSS HB3     4 ASN  HN      3.05 
  3 CYSS SG      9 CYSS CB      3.10 
  3 CYSS SG      9 CYSS SG      2.10 
  4 ASN  HN      4 ASN  HB2     2.94 
  4 ASN  HN      4 ASN  HB3     3.05 
  4 ASN  HN      7 THR  QG2     5.79 
  4 ASN  HN      8 GLY  HN      4.09 
  4 ASN  HN      8 GLY  QA      4.56 
  4 ASN  HA      4 ASN  HB2     3.29 
  4 ASN  HA      4 ASN  HB3     2.92 
  4 ASN  HA      4 ASN  QD2     4.96 
  4 ASN  HA      5 ALA  HN      2.58 
  4 ASN  HA      7 THR  QG2     5.48 
  4 ASN  HB2     4 ASN  QD2     3.68 
  4 ASN  HB2     7 THR  HN      3.46 
  4 ASN  HB2     7 THR  QG2     6.21 
  4 ASN  HB2     8 GLY  HN      3.98 
  4 ASN  HB3     4 ASN  HD21    3.78 
  4 ASN  HB3     4 ASN  HD22    3.78 
  4 ASN  HB3     4 ASN  QD2     3.32 
  4 ASN  HB3     7 THR  QG2     5.79 
  4 ASN  HD21    7 THR  QG2     5.90 
  4 ASN  HD21    8 GLY  HA1     5.19 
  4 ASN  HD21    8 GLY  HA2     5.19 
  4 ASN  HD22    7 THR  QG2     5.90 
  4 ASN  HD22    8 GLY  HA1     5.19 
  4 ASN  HD22    8 GLY  HA2     5.19 
  4 ASN  QD2     7 THR  QG2     5.65 
  4 ASN  QD2     8 GLY  QA      4.18 
  5 ALA  HN      6 PHE  HN      5.34 
  5 ALA  HA      6 PHE  HN      3.46 
  6 PHE  HN      6 PHE  HA      2.98 
  6 PHE  HN      6 PHE  QB      3.78 
  6 PHE  HN      7 THR  HN      2.63 
  6 PHE  HA      7 THR  QG2     5.48 
  6 PHE  QB      7 THR  HN      4.04 
  6 PHE  QB      7 THR  HA      5.23 
  6 PHE  QB      7 THR  QG2     5.79 
  6 PHE  QR      7 THR  QG2     8.64 
  7 THR  HN      7 THR  QG2     4.54 
  7 THR  HA      8 GLY  HN      3.41 
  8 GLY  HN      8 GLY  QA      2.43 
  8 GLY  HA1     9 CYSS HN      3.46 
  8 GLY  HA2     9 CYSS HN      3.46 
  8 GLY  QA      9 CYSS HN      3.14 
  9 CYSS HN      9 CYSS HB2     3.72 
  9 CYSS HN      9 CYSS HB3     3.15 
  9 CYSS HA      9 CYSS HB3     2.87 

the lower-limit distance 
  3 CYSS CB      9 CYSS SG      3.00 
  3 CYSS SG      9 CYSS CB      3.00 
  3 CYSS SG      9 CYSS SG      2.00 

the angle constraint
  05 ALA   PHI     -90.0   -40.0
  07 THR   PHI     -90.0   -40.0
  08 GLY   PHI     -90.0   -40.0 
  02 PHE   CHI1   -110.0   -10.0 
  03 CYSS  CHI1   -110.0   -10.0 
  04 ASN   CHI1    130.0   230.0 
  09 CYSS  CHI1   -110.0   -10.0 

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    PRO   1          1H        PRO   1   0.000   0.000   0.000
    2   2H    PRO   1          2H        PRO   1   1.352   0.000  -0.956
    3    HA   PRO   1           HA       PRO   1   1.170   1.194   1.722
    4   1HB   PRO   1          2HB       PRO   1   3.496   2.065   0.602
    5   2HB   PRO   1          3HB       PRO   1   3.383   0.480   1.434
    6   1HG   PRO   1          2HG       PRO   1   3.136   1.017  -1.540
    7   2HG   PRO   1          3HG       PRO   1   4.211  -0.173  -0.734
    8   1HD   PRO   1          2HD       PRO   1   1.786  -0.902  -1.741
    9   2HD   PRO   1          3HD       PRO   1   2.360  -1.571  -0.184
   10    H    PHE   2           HN       PHE   2   2.560   3.516   0.669
   11    HA   PHE   2           HA       PHE   2   0.523   5.232   0.044
   12   1HB   PHE   2          2HB       PHE   2   2.877   5.870  -1.539
   13   2HB   PHE   2          3HB       PHE   2   2.200   6.704  -0.130
   14    HD1  PHE   2           HD1      PHE   2   4.361   3.826  -1.137
   15    HD2  PHE   2           HD2      PHE   2   3.255   6.577   1.970
   16    HE1  PHE   2           HE1      PHE   2   6.259   3.027   0.246
   17    HE2  PHE   2           HE2      PHE   2   5.152   5.778   3.353
   18    HZ   PHE   2           HZ       PHE   2   6.654   4.003   2.491
   19    H    CYS   3           HN       CYS   3  -0.247   6.223  -1.931
   20    HA   CYS   3           HA       CYS   3  -1.261   4.518  -3.823
   21   1HB   CYS   3          2HB       CYS   3  -0.295   7.348  -4.343
   22   2HB   CYS   3          3HB       CYS   3  -1.536   6.471  -5.254
   23    H    ASN   4           HN       ASN   4  -0.717   4.101  -6.086
   24    HA   ASN   4           HA       ASN   4   2.192   4.278  -6.663
   25   1HB   ASN   4          2HB       ASN   4   0.927   1.944  -5.839
   26   2HB   ASN   4          3HB       ASN   4   0.916   1.812  -7.611
   27   1HD2  ASN   4          1HD2      ASN   4   2.455   0.187  -5.727
   28   2HD2  ASN   4          2HD2      ASN   4   4.145   0.449  -6.099
   29    H    ALA   5           HN       ALA   5   2.444   3.342  -9.082
   30    HA   ALA   5           HA       ALA   5   1.316   5.236 -10.791
   31   1HB   ALA   5          1HB       ALA   5   3.199   4.101 -11.603
   32   2HB   ALA   5          2HB       ALA   5   2.532   2.501 -11.198
   33   3HB   ALA   5          3HB       ALA   5   1.879   3.414 -12.579
   34    H    PHE   6           HN       PHE   6  -0.113   2.398  -9.398
   35    HA   PHE   6           HA       PHE   6  -2.719   2.955 -10.073
   36   1HB   PHE   6          2HB       PHE   6  -1.218   1.972 -12.369
   37   2HB   PHE   6          3HB       PHE   6  -2.568   0.896 -11.970
   38    HD1  PHE   6           HD1      PHE   6  -1.761   3.374 -14.122
   39    HD2  PHE   6           HD2      PHE   6  -4.723   2.546 -11.125
   40    HE1  PHE   6           HE1      PHE   6  -3.330   4.934 -15.243
   41    HE2  PHE   6           HE2      PHE   6  -6.293   4.106 -12.245
   42    HZ   PHE   6           HZ       PHE   6  -5.596   5.299 -14.304
   43    H    THR   7           HN       THR   7  -0.212   0.976  -9.001
   44    HA   THR   7           HA       THR   7  -1.928  -1.357  -8.468
   45    HB   THR   7           HB       THR   7   0.200  -2.090  -9.020
   46    HG1  THR   7           HG1      THR   7  -0.462  -2.235  -6.517
   47   1HG2  THR   7          1HG2      THR   7   1.017   0.382  -8.980
   48   2HG2  THR   7          2HG2      THR   7   1.531   0.031  -7.312
   49   3HG2  THR   7          3HG2      THR   7   2.214  -0.899  -8.668
   50    H    GLY   8           HN       GLY   8   0.346   0.549  -6.418
   51   1HA   GLY   8          1HA       GLY   8  -0.596  -0.108  -3.939
   52   2HA   GLY   8          2HA       GLY   8  -0.005   1.520  -4.345
   53    H    CYS   9           HN       CYS   9  -1.543   3.131  -5.089
   54    HA   CYS   9           HA       CYS   9  -4.026   3.001  -3.629
   55   1HB   CYS   9          2HB       CYS   9  -2.418   4.952  -5.065
   56   2HB   CYS   9          3HB       CYS   9  -4.134   5.121  -5.471
  Start of MODEL    2
    1   1H    PRO   1          1H        PRO   1   0.000   0.000   0.000
    2   2H    PRO   1          2H        PRO   1   1.352   0.000  -0.956
    3    HA   PRO   1           HA       PRO   1   1.170   1.194   1.722
    4   1HB   PRO   1          2HB       PRO   1   3.496   2.065   0.602
    5   2HB   PRO   1          3HB       PRO   1   3.383   0.480   1.434
    6   1HG   PRO   1          2HG       PRO   1   3.136   1.017  -1.540
    7   2HG   PRO   1          3HG       PRO   1   4.211  -0.173  -0.734
    8   1HD   PRO   1          2HD       PRO   1   1.786  -0.902  -1.741
    9   2HD   PRO   1          3HD       PRO   1   2.360  -1.571  -0.184
   10    H    PHE   2           HN       PHE   2   2.561   3.516   0.668
   11    HA   PHE   2           HA       PHE   2   0.524   5.232   0.043
   12   1HB   PHE   2          2HB       PHE   2   2.878   5.870  -1.539
   13   2HB   PHE   2          3HB       PHE   2   2.201   6.704  -0.130
   14    HD1  PHE   2           HD1      PHE   2   3.030   6.277   2.105
   15    HD2  PHE   2           HD2      PHE   2   4.590   4.130  -1.272
   16    HE1  PHE   2           HE1      PHE   2   4.930   5.484   3.487
   17    HE2  PHE   2           HE2      PHE   2   6.490   3.337   0.110
   18    HZ   PHE   2           HZ       PHE   2   6.660   4.014   2.489
   19    H    CYS   3           HN       CYS   3  -0.243   6.225  -1.933
   20    HA   CYS   3           HA       CYS   3  -1.258   4.519  -3.826
   21   1HB   CYS   3          2HB       CYS   3  -0.291   7.349  -4.344
   22   2HB   CYS   3          3HB       CYS   3  -1.530   6.473  -5.257
   23    H    ASN   4           HN       ASN   4  -0.713   4.106  -6.090
   24    HA   ASN   4           HA       ASN   4   2.197   4.281  -6.665
   25   1HB   ASN   4          2HB       ASN   4   0.934   1.947  -5.840
   26   2HB   ASN   4          3HB       ASN   4   0.919   1.814  -7.612
   27   1HD2  ASN   4          1HD2      ASN   4   2.462   0.194  -5.724
   28   2HD2  ASN   4          2HD2      ASN   4   4.152   0.454  -6.102
   29    H    ALA   5           HN       ALA   5   2.442   3.331  -9.086
   30    HA   ALA   5           HA       ALA   5   1.314   5.229 -10.794
   31   1HB   ALA   5          1HB       ALA   5   2.541   4.173 -12.393
   32   2HB   ALA   5          2HB       ALA   5   3.201   3.267 -11.010
   33   3HB   ALA   5          3HB       ALA   5   1.883   2.570 -11.984
   34    H    PHE   6           HN       PHE   6  -0.110   2.391  -9.399
   35    HA   PHE   6           HA       PHE   6  -2.715   2.938 -10.080
   36   1HB   PHE   6          2HB       PHE   6  -1.199   1.884 -12.357
   37   2HB   PHE   6          3HB       PHE   6  -2.620   0.901 -11.968
   38    HD1  PHE   6           HD1      PHE   6  -1.852   2.932 -14.363
   39    HD2  PHE   6           HD2      PHE   6  -4.452   3.058 -10.946
   40    HE1  PHE   6           HE1      PHE   6  -3.302   4.574 -15.526
   41    HE2  PHE   6           HE2      PHE   6  -5.902   4.700 -12.109
   42    HZ   PHE   6           HZ       PHE   6  -5.327   5.458 -14.399
   43    H    THR   7           HN       THR   7  -0.204   0.968  -9.001
   44    HA   THR   7           HA       THR   7  -1.915  -1.368  -8.462
   45    HB   THR   7           HB       THR   7   0.213  -2.100  -9.010
   46    HG1  THR   7           HG1      THR   7  -0.441  -2.217  -6.496
   47   1HG2  THR   7          1HG2      THR   7   1.540   0.034  -7.315
   48   2HG2  THR   7          2HG2      THR   7   2.225  -0.904  -8.664
   49   3HG2  THR   7          3HG2      THR   7   1.027   0.372  -8.986
   50    H    GLY   8           HN       GLY   8   0.355   0.549  -6.417
   51   1HA   GLY   8          1HA       GLY   8  -0.586  -0.103  -3.937
   52   2HA   GLY   8          2HA       GLY   8   0.003   1.524  -4.347
   53    H    CYS   9           HN       CYS   9  -1.537   3.132  -5.091
   54    HA   CYS   9           HA       CYS   9  -4.020   3.002  -3.634
   55   1HB   CYS   9          2HB       CYS   9  -2.413   4.953  -5.069
   56   2HB   CYS   9          3HB       CYS   9  -4.128   5.120  -5.477
  Start of MODEL    3
    1   1H    PRO   1          1H        PRO   1   0.000   0.000   0.000
    2   2H    PRO   1          2H        PRO   1   1.352   0.000  -0.956
    3    HA   PRO   1           HA       PRO   1   1.170   1.194   1.722
    4   1HB   PRO   1          2HB       PRO   1   3.496   2.065   0.602
    5   2HB   PRO   1          3HB       PRO   1   3.383   0.480   1.434
    6   1HG   PRO   1          2HG       PRO   1   3.136   1.017  -1.540
    7   2HG   PRO   1          3HG       PRO   1   4.211  -0.173  -0.734
    8   1HD   PRO   1          2HD       PRO   1   1.786  -0.902  -1.741
    9   2HD   PRO   1          3HD       PRO   1   2.360  -1.571  -0.184
   10    H    PHE   2           HN       PHE   2   2.562   3.515   0.665
   11    HA   PHE   2           HA       PHE   2   0.528   5.234   0.044
   12   1HB   PHE   2          2HB       PHE   2   2.877   5.865  -1.549
   13   2HB   PHE   2          3HB       PHE   2   2.208   6.702  -0.138
   14    HD1  PHE   2           HD1      PHE   2   4.786   4.464  -1.366
   15    HD2  PHE   2           HD2      PHE   2   2.843   5.929   2.174
   16    HE1  PHE   2           HE1      PHE   2   6.688   3.662   0.009
   17    HE2  PHE   2           HE2      PHE   2   4.745   5.127   3.549
   18    HZ   PHE   2           HZ       PHE   2   6.667   3.994   2.467
   19    H    CYS   3           HN       CYS   3  -0.256   6.219  -1.925
   20    HA   CYS   3           HA       CYS   3  -1.274   4.510  -3.814
   21   1HB   CYS   3          2HB       CYS   3  -0.321   7.344  -4.336
   22   2HB   CYS   3          3HB       CYS   3  -1.562   6.464  -5.242
   23    H    ASN   4           HN       ASN   4  -0.739   4.101  -6.081
   24    HA   ASN   4           HA       ASN   4   2.167   4.287  -6.671
   25   1HB   ASN   4          2HB       ASN   4   0.914   1.947  -5.844
   26   2HB   ASN   4          3HB       ASN   4   0.893   1.817  -7.616
   27   1HD2  ASN   4          1HD2      ASN   4   2.448   0.200  -5.734
   28   2HD2  ASN   4          2HD2      ASN   4   4.136   0.466  -6.118
   29    H    ALA   5           HN       ALA   5   2.405   3.347  -9.094
   30    HA   ALA   5           HA       ALA   5   1.264   5.241 -10.794
   31   1HB   ALA   5          1HB       ALA   5   1.925   3.624 -12.620
   32   2HB   ALA   5          2HB       ALA   5   3.216   3.983 -11.448
   33   3HB   ALA   5          3HB       ALA   5   2.324   2.446 -11.346
   34    H    PHE   6           HN       PHE   6  -0.147   2.395  -9.398
   35    HA   PHE   6           HA       PHE   6  -2.757   2.941 -10.061
   36   1HB   PHE   6          2HB       PHE   6  -1.261   1.953 -12.361
   37   2HB   PHE   6          3HB       PHE   6  -2.619   0.889 -11.959
   38    HD1  PHE   6           HD1      PHE   6  -4.810   2.443 -11.200
   39    HD2  PHE   6           HD2      PHE   6  -1.745   3.470 -14.029
   40    HE1  PHE   6           HE1      PHE   6  -6.371   4.008 -12.324
   41    HE2  PHE   6           HE2      PHE   6  -3.306   5.036 -15.152
   42    HZ   PHE   6           HZ       PHE   6  -5.619   5.305 -14.299
   43    H    THR   7           HN       THR   7  -0.238   0.973  -9.001
   44    HA   THR   7           HA       THR   7  -1.941  -1.368  -8.461
   45    HB   THR   7           HB       THR   7   0.186  -2.094  -9.022
   46    HG1  THR   7           HG1      THR   7   0.467  -1.572  -6.245
   47   1HG2  THR   7          1HG2      THR   7   1.515   0.041  -7.329
   48   2HG2  THR   7          2HG2      THR   7   2.198  -0.894  -8.680
   49   3HG2  THR   7          3HG2      THR   7   0.995   0.379  -8.997
   50    H    GLY   8           HN       GLY   8   0.334   0.548  -6.422
   51   1HA   GLY   8          1HA       GLY   8  -0.593  -0.114  -3.939
   52   2HA   GLY   8          2HA       GLY   8  -0.010   1.516  -4.347
   53    H    CYS   9           HN       CYS   9  -1.557   3.123  -5.080
   54    HA   CYS   9           HA       CYS   9  -4.032   2.983  -3.610
   55   1HB   CYS   9          2HB       CYS   9  -2.437   4.940  -5.050
   56   2HB   CYS   9          3HB       CYS   9  -4.156   5.104  -5.448
  Start of MODEL    4
    1   1H    PRO   1          1H        PRO   1   0.000   0.000   0.000
    2   2H    PRO   1          2H        PRO   1   1.352   0.000  -0.956
    3    HA   PRO   1           HA       PRO   1   1.170   1.194   1.722
    4   1HB   PRO   1          2HB       PRO   1   3.496   2.065   0.602
    5   2HB   PRO   1          3HB       PRO   1   3.383   0.480   1.434
    6   1HG   PRO   1          2HG       PRO   1   3.136   1.017  -1.540
    7   2HG   PRO   1          3HG       PRO   1   4.211  -0.173  -0.734
    8   1HD   PRO   1          2HD       PRO   1   1.786  -0.902  -1.741
    9   2HD   PRO   1          3HD       PRO   1   2.360  -1.571  -0.184
   10    H    PHE   2           HN       PHE   2   2.557   3.517   0.673
   11    HA   PHE   2           HA       PHE   2   0.522   5.233   0.047
   12   1HB   PHE   2          2HB       PHE   2   2.875   5.871  -1.537
   13   2HB   PHE   2          3HB       PHE   2   2.199   6.705  -0.127
   14    HD1  PHE   2           HD1      PHE   2   4.844   4.591  -1.361
   15    HD2  PHE   2           HD2      PHE   2   2.770   5.813   2.197
   16    HE1  PHE   2           HE1      PHE   2   6.742   3.791   0.020
   17    HE2  PHE   2           HE2      PHE   2   4.668   5.013   3.578
   18    HZ   PHE   2           HZ       PHE   2   6.655   4.002   2.490
   19    H    CYS   3           HN       CYS   3  -0.260   6.217  -1.923
   20    HA   CYS   3           HA       CYS   3  -1.267   4.511  -3.817
   21   1HB   CYS   3          2HB       CYS   3  -0.315   7.345  -4.337
   22   2HB   CYS   3          3HB       CYS   3  -1.556   6.464  -5.242
   23    H    ASN   4           HN       ASN   4  -0.724   4.095  -6.078
   24    HA   ASN   4           HA       ASN   4   2.184   4.287  -6.659
   25   1HB   ASN   4          2HB       ASN   4   0.927   1.946  -5.839
   26   2HB   ASN   4          3HB       ASN   4   0.917   1.818  -7.612
   27   1HD2  ASN   4          1HD2      ASN   4   2.461   0.193  -5.734
   28   2HD2  ASN   4          2HD2      ASN   4   4.150   0.463  -6.103
   29    H    ALA   5           HN       ALA   5   2.434   3.352  -9.081
   30    HA   ALA   5           HA       ALA   5   1.299   5.246 -10.785
   31   1HB   ALA   5          1HB       ALA   5   1.953   3.611 -12.608
   32   2HB   ALA   5          2HB       ALA   5   3.246   3.997 -11.448
   33   3HB   ALA   5          3HB       ALA   5   2.370   2.453 -11.322
   34    H    PHE   6           HN       PHE   6  -0.121   2.403  -9.395
   35    HA   PHE   6           HA       PHE   6  -2.729   2.953 -10.065
   36   1HB   PHE   6          2HB       PHE   6  -1.235   2.011 -12.370
   37   2HB   PHE   6          3HB       PHE   6  -2.544   0.887 -11.968
   38    HD1  PHE   6           HD1      PHE   6  -2.891   4.440 -11.131
   39    HD2  PHE   6           HD2      PHE   6  -3.699   1.419 -14.075
   40    HE1  PHE   6           HE1      PHE   6  -4.526   5.947 -12.228
   41    HE2  PHE   6           HE2      PHE   6  -5.334   2.926 -15.173
   42    HZ   PHE   6           HZ       PHE   6  -5.748   5.191 -14.249
   43    H    THR   7           HN       THR   7  -0.216   0.980  -9.000
   44    HA   THR   7           HA       THR   7  -1.925  -1.359  -8.468
   45    HB   THR   7           HB       THR   7   0.203  -2.086  -9.024
   46    HG1  THR   7           HG1      THR   7  -0.069  -3.017  -7.085
   47   1HG2  THR   7          1HG2      THR   7   1.016   0.386  -8.986
   48   2HG2  THR   7          2HG2      THR   7   1.531   0.038  -7.319
   49   3HG2  THR   7          3HG2      THR   7   2.215  -0.891  -8.674
   50    H    GLY   8           HN       GLY   8   0.347   0.554  -6.420
   51   1HA   GLY   8          1HA       GLY   8  -0.587  -0.110  -3.940
   52   2HA   GLY   8          2HA       GLY   8  -0.003   1.520  -4.346
   53    H    CYS   9           HN       CYS   9  -1.549   3.127  -5.080
   54    HA   CYS   9           HA       CYS   9  -4.028   2.986  -3.617
   55   1HB   CYS   9          2HB       CYS   9  -2.431   4.944  -5.053
   56   2HB   CYS   9          3HB       CYS   9  -4.148   5.108  -5.455
  Start of MODEL    5
    1   1H    PRO   1          1H        PRO   1   0.000   0.000   0.000
    2   2H    PRO   1          2H        PRO   1   1.352   0.000  -0.956
    3    HA   PRO   1           HA       PRO   1   1.170   1.194   1.722
    4   1HB   PRO   1          2HB       PRO   1   3.496   2.065   0.602
    5   2HB   PRO   1          3HB       PRO   1   3.383   0.480   1.434
    6   1HG   PRO   1          2HG       PRO   1   3.136   1.017  -1.540
    7   2HG   PRO   1          3HG       PRO   1   4.211  -0.173  -0.734
    8   1HD   PRO   1          2HD       PRO   1   1.786  -0.902  -1.741
    9   2HD   PRO   1          3HD       PRO   1   2.360  -1.571  -0.184
   10    H    PHE   2           HN       PHE   2   2.560   3.516   0.669
   11    HA   PHE   2           HA       PHE   2   0.523   5.232   0.044
   12   1HB   PHE   2          2HB       PHE   2   2.878   5.871  -1.538
   13   2HB   PHE   2          3HB       PHE   2   2.199   6.704  -0.129
   14    HD1  PHE   2           HD1      PHE   2   4.993   4.948  -1.355
   15    HD2  PHE   2           HD2      PHE   2   2.623   5.456   2.191
   16    HE1  PHE   2           HE1      PHE   2   6.890   4.148   0.027
   17    HE2  PHE   2           HE2      PHE   2   4.521   4.657   3.574
   18    HZ   PHE   2           HZ       PHE   2   6.654   4.003   2.492
   19    H    CYS   3           HN       CYS   3  -0.244   6.225  -1.933
   20    HA   CYS   3           HA       CYS   3  -1.258   4.520  -3.826
   21   1HB   CYS   3          2HB       CYS   3  -0.288   7.348  -4.348
   22   2HB   CYS   3          3HB       CYS   3  -1.531   6.473  -5.256
   23    H    ASN   4           HN       ASN   4  -0.712   4.101  -6.087
   24    HA   ASN   4           HA       ASN   4   2.198   4.275  -6.662
   25   1HB   ASN   4          2HB       ASN   4   0.930   1.942  -5.838
   26   2HB   ASN   4          3HB       ASN   4   0.922   1.809  -7.610
   27   1HD2  ASN   4          1HD2      ASN   4   2.456   0.188  -5.714
   28   2HD2  ASN   4          2HD2      ASN   4   4.147   0.448  -6.085
   29    H    ALA   5           HN       ALA   5   2.450   3.335  -9.081
   30    HA   ALA   5           HA       ALA   5   1.327   5.229 -10.792
   31   1HB   ALA   5          1HB       ALA   5   3.025   4.229 -11.907
   32   2HB   ALA   5          2HB       ALA   5   2.817   2.694 -11.030
   33   3HB   ALA   5          3HB       ALA   5   1.791   3.061 -12.438
   34    H    PHE   6           HN       PHE   6  -0.109   2.395  -9.397
   35    HA   PHE   6           HA       PHE   6  -2.713   2.956 -10.074
   36   1HB   PHE   6          2HB       PHE   6  -1.209   1.942 -12.363
   37   2HB   PHE   6          3HB       PHE   6  -2.592   0.906 -11.968
   38    HD1  PHE   6           HD1      PHE   6  -4.718   2.589 -11.164
   39    HD2  PHE   6           HD2      PHE   6  -1.689   3.379 -14.105
   40    HE1  PHE   6           HE1      PHE   6  -6.240   4.182 -12.303
   41    HE2  PHE   6           HE2      PHE   6  -3.211   4.972 -15.244
   42    HZ   PHE   6           HZ       PHE   6  -5.486   5.374 -14.343
   43    H    THR   7           HN       THR   7  -0.210   0.974  -8.999
   44    HA   THR   7           HA       THR   7  -1.930  -1.357  -8.465
   45    HB   THR   7           HB       THR   7   0.196  -2.093  -9.016
   46    HG1  THR   7           HG1      THR   7   1.258  -2.555  -6.988
   47   1HG2  THR   7          1HG2      THR   7   1.018   0.377  -8.978
   48   2HG2  THR   7          2HG2      THR   7   1.529   0.027  -7.310
   49   3HG2  THR   7          3HG2      THR   7   2.212  -0.906  -8.663
   50    H    GLY   8           HN       GLY   8   0.344   0.551  -6.417
   51   1HA   GLY   8          1HA       GLY   8  -0.598  -0.104  -3.938
   52   2HA   GLY   8          2HA       GLY   8  -0.006   1.523  -4.345
   53    H    CYS   9           HN       CYS   9  -1.542   3.135  -5.087
   54    HA   CYS   9           HA       CYS   9  -4.025   3.010  -3.629
   55   1HB   CYS   9          2HB       CYS   9  -2.415   4.957  -5.067
   56   2HB   CYS   9          3HB       CYS   9  -4.130   5.127  -5.473
  Start of MODEL    6
    1   1H    PRO   1          1H        PRO   1   0.000   0.000   0.000
    2   2H    PRO   1          2H        PRO   1   1.352   0.000  -0.956
    3    HA   PRO   1           HA       PRO   1   1.170   1.194   1.722
    4   1HB   PRO   1          2HB       PRO   1   3.496   2.065   0.602
    5   2HB   PRO   1          3HB       PRO   1   3.383   0.480   1.434
    6   1HG   PRO   1          2HG       PRO   1   3.136   1.017  -1.540
    7   2HG   PRO   1          3HG       PRO   1   4.211  -0.173  -0.734
    8   1HD   PRO   1          2HD       PRO   1   1.786  -0.902  -1.741
    9   2HD   PRO   1          3HD       PRO   1   2.360  -1.571  -0.184
   10    H    PHE   2           HN       PHE   2   2.562   3.515   0.666
   11    HA   PHE   2           HA       PHE   2   0.528   5.234   0.045
   12   1HB   PHE   2          2HB       PHE   2   2.877   5.865  -1.548
   13   2HB   PHE   2          3HB       PHE   2   2.207   6.702  -0.138
   14    HD1  PHE   2           HD1      PHE   2   3.059   6.298   2.087
   15    HD2  PHE   2           HD2      PHE   2   4.572   4.100  -1.279
   16    HE1  PHE   2           HE1      PHE   2   4.964   5.504   3.462
   17    HE2  PHE   2           HE2      PHE   2   6.476   3.305   0.096
   18    HZ   PHE   2           HZ       PHE   2   6.672   4.007   2.467
   19    H    CYS   3           HN       CYS   3  -0.259   6.217  -1.924
   20    HA   CYS   3           HA       CYS   3  -1.276   4.510  -3.812
   21   1HB   CYS   3          2HB       CYS   3  -0.322   7.342  -4.338
   22   2HB   CYS   3          3HB       CYS   3  -1.567   6.462  -5.239
   23    H    ASN   4           HN       ASN   4  -0.742   4.093  -6.076
   24    HA   ASN   4           HA       ASN   4   2.164   4.280  -6.667
   25   1HB   ASN   4          2HB       ASN   4   0.908   1.941  -5.841
   26   2HB   ASN   4          3HB       ASN   4   0.892   1.811  -7.613
   27   1HD2  ASN   4          1HD2      ASN   4   2.440   0.187  -5.738
   28   2HD2  ASN   4          2HD2      ASN   4   4.129   0.455  -6.113
   29    H    ALA   5           HN       ALA   5   2.409   3.350  -9.089
   30    HA   ALA   5           HA       ALA   5   1.271   5.241 -10.791
   31   1HB   ALA   5          1HB       ALA   5   1.724   3.041 -12.422
   32   2HB   ALA   5          2HB       ALA   5   2.940   4.254 -11.950
   33   3HB   ALA   5          3HB       ALA   5   2.792   2.736 -11.030
   34    H    PHE   6           HN       PHE   6  -0.151   2.400  -9.394
   35    HA   PHE   6           HA       PHE   6  -2.760   2.957 -10.051
   36   1HB   PHE   6          2HB       PHE   6  -1.264   1.903 -12.345
   37   2HB   PHE   6          3HB       PHE   6  -2.696   0.936 -11.952
   38    HD1  PHE   6           HD1      PHE   6  -4.690   2.815 -11.090
   39    HD2  PHE   6           HD2      PHE   6  -1.722   3.264 -14.162
   40    HE1  PHE   6           HE1      PHE   6  -6.130   4.476 -12.238
   41    HE2  PHE   6           HE2      PHE   6  -3.161   4.924 -15.311
   42    HZ   PHE   6           HZ       PHE   6  -5.365   5.531 -14.349
   43    H    THR   7           HN       THR   7  -0.247   0.978  -8.999
   44    HA   THR   7           HA       THR   7  -1.957  -1.360  -8.465
   45    HB   THR   7           HB       THR   7   0.168  -2.089  -9.030
   46    HG1  THR   7           HG1      THR   7   0.162  -3.103  -7.186
   47   1HG2  THR   7          1HG2      THR   7   1.503   0.034  -7.326
   48   2HG2  THR   7          2HG2      THR   7   2.184  -0.897  -8.682
   49   3HG2  THR   7          3HG2      THR   7   0.985   0.381  -8.993
   50    H    GLY   8           HN       GLY   8   0.322   0.551  -6.423
   51   1HA   GLY   8          1HA       GLY   8  -0.604  -0.118  -3.941
   52   2HA   GLY   8          2HA       GLY   8  -0.019   1.512  -4.345
   53    H    CYS   9           HN       CYS   9  -1.563   3.124  -5.069
   54    HA   CYS   9           HA       CYS   9  -4.036   2.987  -3.597
   55   1HB   CYS   9          2HB       CYS   9  -2.443   4.941  -5.045
   56   2HB   CYS   9          3HB       CYS   9  -4.162   5.106  -5.439
  Start of MODEL    7
    1   1H    PRO   1          1H        PRO   1   0.000   0.000   0.000
    2   2H    PRO   1          2H        PRO   1   1.352   0.000  -0.956
    3    HA   PRO   1           HA       PRO   1   1.170   1.194   1.722
    4   1HB   PRO   1          2HB       PRO   1   3.496   2.065   0.602
    5   2HB   PRO   1          3HB       PRO   1   3.383   0.480   1.434
    6   1HG   PRO   1          2HG       PRO   1   3.136   1.017  -1.540
    7   2HG   PRO   1          3HG       PRO   1   4.211  -0.173  -0.734
    8   1HD   PRO   1          2HD       PRO   1   1.786  -0.902  -1.741
    9   2HD   PRO   1          3HD       PRO   1   2.360  -1.571  -0.184
   10    H    PHE   2           HN       PHE   2   2.560   3.516   0.669
   11    HA   PHE   2           HA       PHE   2   0.526   5.234   0.047
   12   1HB   PHE   2          2HB       PHE   2   2.875   5.867  -1.545
   13   2HB   PHE   2          3HB       PHE   2   2.205   6.703  -0.134
   14    HD1  PHE   2           HD1      PHE   2   4.553   4.077  -1.268
   15    HD2  PHE   2           HD2      PHE   2   3.071   6.319   2.083
   16    HE1  PHE   2           HE1      PHE   2   6.454   3.276   0.109
   17    HE2  PHE   2           HE2      PHE   2   4.972   5.518   3.460
   18    HZ   PHE   2           HZ       PHE   2   6.663   3.996   2.473
   19    H    CYS   3           HN       CYS   3  -0.264   6.215  -1.920
   20    HA   CYS   3           HA       CYS   3  -1.277   4.507  -3.810
   21   1HB   CYS   3          2HB       CYS   3  -0.329   7.342  -4.335
   22   2HB   CYS   3          3HB       CYS   3  -1.574   6.460  -5.235
   23    H    ASN   4           HN       ASN   4  -0.741   4.092  -6.073
   24    HA   ASN   4           HA       ASN   4   2.164   4.287  -6.665
   25   1HB   ASN   4          2HB       ASN   4   0.912   1.945  -5.841
   26   2HB   ASN   4          3HB       ASN   4   0.898   1.816  -7.613
   27   1HD2  ASN   4          1HD2      ASN   4   2.448   0.190  -5.745
   28   2HD2  ASN   4          2HD2      ASN   4   4.136   0.464  -6.116
   29    H    ALA   5           HN       ALA   5   2.412   3.361  -9.087
   30    HA   ALA   5           HA       ALA   5   1.271   5.250 -10.788
   31   1HB   ALA   5          1HB       ALA   5   3.020   4.234 -11.837
   32   2HB   ALA   5          2HB       ALA   5   2.697   2.659 -11.073
   33   3HB   ALA   5          3HB       ALA   5   1.745   3.173 -12.486
   34    H    PHE   6           HN       PHE   6  -0.147   2.407  -9.393
   35    HA   PHE   6           HA       PHE   6  -2.757   2.961 -10.049
   36   1HB   PHE   6          2HB       PHE   6  -1.260   1.902 -12.342
   37   2HB   PHE   6          3HB       PHE   6  -2.701   0.947 -11.951
   38    HD1  PHE   6           HD1      PHE   6  -1.948   2.910 -14.373
   39    HD2  PHE   6           HD2      PHE   6  -4.432   3.202 -10.880
   40    HE1  PHE   6           HE1      PHE   6  -3.367   4.588 -15.522
   41    HE2  PHE   6           HE2      PHE   6  -5.851   4.880 -12.029
   42    HZ   PHE   6           HZ       PHE   6  -5.319   5.573 -14.350
   43    H    THR   7           HN       THR   7  -0.242   0.984  -9.000
   44    HA   THR   7           HA       THR   7  -1.949  -1.356  -8.467
   45    HB   THR   7           HB       THR   7   0.177  -2.081  -9.034
   46    HG1  THR   7           HG1      THR   7   1.191  -2.664  -7.079
   47   1HG2  THR   7          1HG2      THR   7   2.191  -0.887  -8.685
   48   2HG2  THR   7          2HG2      THR   7   0.990   0.391  -8.990
   49   3HG2  THR   7          3HG2      THR   7   1.511   0.038  -7.325
   50    H    GLY   8           HN       GLY   8   0.328   0.555  -6.424
   51   1HA   GLY   8          1HA       GLY   8  -0.595  -0.117  -3.942
   52   2HA   GLY   8          2HA       GLY   8  -0.014   1.515  -4.345
   53    H    CYS   9           HN       CYS   9  -1.563   3.123  -5.068
   54    HA   CYS   9           HA       CYS   9  -4.035   2.980  -3.595
   55   1HB   CYS   9          2HB       CYS   9  -2.447   4.939  -5.042
   56   2HB   CYS   9          3HB       CYS   9  -4.166   5.101  -5.434
  Start of MODEL    8
    1   1H    PRO   1          1H        PRO   1   0.000   0.000   0.000
    2   2H    PRO   1          2H        PRO   1   1.352   0.000  -0.956
    3    HA   PRO   1           HA       PRO   1   1.170   1.194   1.722
    4   1HB   PRO   1          2HB       PRO   1   3.496   2.065   0.602
    5   2HB   PRO   1          3HB       PRO   1   3.383   0.480   1.434
    6   1HG   PRO   1          2HG       PRO   1   3.136   1.017  -1.540
    7   2HG   PRO   1          3HG       PRO   1   4.211  -0.173  -0.734
    8   1HD   PRO   1          2HD       PRO   1   1.786  -0.902  -1.741
    9   2HD   PRO   1          3HD       PRO   1   2.360  -1.571  -0.184
   10    H    PHE   2           HN       PHE   2   2.560   3.516   0.669
   11    HA   PHE   2           HA       PHE   2   0.525   5.234   0.046
   12   1HB   PHE   2          2HB       PHE   2   3.420   5.182  -0.217
   13   2HB   PHE   2          3HB       PHE   2   2.680   6.113  -1.530
   14    HD1  PHE   2           HD1      PHE   2   4.092   6.432   1.599
   15    HD2  PHE   2           HD2      PHE   2   0.590   7.643  -0.574
   16    HE1  PHE   2           HE1      PHE   2   3.809   8.361   3.131
   17    HE2  PHE   2           HE2      PHE   2   0.307   9.572   0.958
   18    HZ   PHE   2           HZ       PHE   2   1.916   9.931   2.811
   19    H    CYS   3           HN       CYS   3  -0.261   6.216  -1.922
   20    HA   CYS   3           HA       CYS   3  -1.274   4.509  -3.812
   21   1HB   CYS   3          2HB       CYS   3  -0.325   7.344  -4.333
   22   2HB   CYS   3          3HB       CYS   3  -1.565   6.462  -5.239
   23    H    ASN   4           HN       ASN   4  -0.737   4.097  -6.077
   24    HA   ASN   4           HA       ASN   4   2.170   4.288  -6.665
   25   1HB   ASN   4          2HB       ASN   4   0.917   1.947  -5.843
   26   2HB   ASN   4          3HB       ASN   4   0.899   1.820  -7.615
   27   1HD2  ASN   4          1HD2      ASN   4   2.452   0.198  -5.737
   28   2HD2  ASN   4          2HD2      ASN   4   4.139   0.467  -6.116
   29    H    ALA   5           HN       ALA   5   2.408   3.346  -9.089
   30    HA   ALA   5           HA       ALA   5   1.268   5.245 -10.788
   31   1HB   ALA   5          1HB       ALA   5   3.068   4.212 -11.768
   32   2HB   ALA   5          2HB       ALA   5   2.648   2.613 -11.108
   33   3HB   ALA   5          3HB       ALA   5   1.775   3.249 -12.523
   34    H    PHE   6           HN       PHE   6  -0.141   2.397  -9.396
   35    HA   PHE   6           HA       PHE   6  -2.751   2.938 -10.065
   36   1HB   PHE   6          2HB       PHE   6  -1.240   1.882 -12.348
   37   2HB   PHE   6          3HB       PHE   6  -2.672   0.914 -11.959
   38    HD1  PHE   6           HD1      PHE   6  -1.812   3.043 -14.296
   39    HD2  PHE   6           HD2      PHE   6  -4.551   2.987 -10.988
   40    HE1  PHE   6           HE1      PHE   6  -3.245   4.702 -15.455
   41    HE2  PHE   6           HE2      PHE   6  -5.984   4.646 -12.147
   42    HZ   PHE   6           HZ       PHE   6  -5.331   5.504 -14.380
   43    H    THR   7           HN       THR   7  -0.230   0.973  -9.002
   44    HA   THR   7           HA       THR   7  -1.931  -1.370  -8.463
   45    HB   THR   7           HB       THR   7   0.197  -2.094  -9.022
   46    HG1  THR   7           HG1      THR   7  -0.287  -1.927  -6.345
   47   1HG2  THR   7          1HG2      THR   7   1.523   0.042  -7.327
   48   2HG2  THR   7          2HG2      THR   7   2.207  -0.892  -8.679
   49   3HG2  THR   7          3HG2      THR   7   1.003   0.380  -8.996
   50    H    GLY   8           HN       GLY   8   0.340   0.549  -6.421
   51   1HA   GLY   8          1HA       GLY   8  -0.590  -0.114  -3.939
   52   2HA   GLY   8          2HA       GLY   8  -0.008   1.516  -4.347
   53    H    CYS   9           HN       CYS   9  -1.555   3.122  -5.080
   54    HA   CYS   9           HA       CYS   9  -4.033   2.978  -3.614
   55   1HB   CYS   9          2HB       CYS   9  -2.438   4.939  -5.049
   56   2HB   CYS   9          3HB       CYS   9  -4.155   5.102  -5.450
  Start of MODEL    9
    1   1H    PRO   1          1H        PRO   1   0.000   0.000   0.000
    2   2H    PRO   1          2H        PRO   1   1.352   0.000  -0.956
    3    HA   PRO   1           HA       PRO   1   1.170   1.194   1.722
    4   1HB   PRO   1          2HB       PRO   1   3.496   2.065   0.602
    5   2HB   PRO   1          3HB       PRO   1   3.383   0.480   1.434
    6   1HG   PRO   1          2HG       PRO   1   3.136   1.017  -1.540
    7   2HG   PRO   1          3HG       PRO   1   4.211  -0.173  -0.734
    8   1HD   PRO   1          2HD       PRO   1   1.786  -0.902  -1.741
    9   2HD   PRO   1          3HD       PRO   1   2.360  -1.571  -0.184
   10    H    PHE   2           HN       PHE   2   2.562   3.515   0.666
   11    HA   PHE   2           HA       PHE   2   0.526   5.233   0.044
   12   1HB   PHE   2          2HB       PHE   2   3.421   5.182  -0.218
   13   2HB   PHE   2          3HB       PHE   2   2.681   6.113  -1.532
   14    HD1  PHE   2           HD1      PHE   2   4.149   6.490   1.535
   15    HD2  PHE   2           HD2      PHE   2   0.535   7.583  -0.512
   16    HE1  PHE   2           HE1      PHE   2   3.865   8.419   3.068
   17    HE2  PHE   2           HE2      PHE   2   0.250   9.512   1.020
   18    HZ   PHE   2           HZ       PHE   2   1.915   9.930   2.810
   19    H    CYS   3           HN       CYS   3  -0.250   6.221  -1.929
   20    HA   CYS   3           HA       CYS   3  -1.267   4.514  -3.819
   21   1HB   CYS   3          2HB       CYS   3  -0.308   7.346  -4.339
   22   2HB   CYS   3          3HB       CYS   3  -1.547   6.468  -5.249
   23    H    ASN   4           HN       ASN   4  -0.729   4.104  -6.085
   24    HA   ASN   4           HA       ASN   4   2.179   4.283  -6.668
   25   1HB   ASN   4          2HB       ASN   4   0.921   1.947  -5.844
   26   2HB   ASN   4          3HB       ASN   4   0.901   1.817  -7.616
   27   1HD2  ASN   4          1HD2      ASN   4   2.452   0.198  -5.727
   28   2HD2  ASN   4          2HD2      ASN   4   4.139   0.460  -6.112
   29    H    ALA   5           HN       ALA   5   2.417   3.334  -9.091
   30    HA   ALA   5           HA       ALA   5   1.281   5.235 -10.794
   31   1HB   ALA   5          1HB       ALA   5   3.272   3.749 -11.239
   32   2HB   ALA   5          2HB       ALA   5   2.134   2.420 -11.566
   33   3HB   ALA   5          3HB       ALA   5   2.128   3.871 -12.598
   34    H    PHE   6           HN       PHE   6  -0.132   2.392  -9.399
   35    HA   PHE   6           HA       PHE   6  -2.740   2.933 -10.074
   36   1HB   PHE   6          2HB       PHE   6  -1.241   1.986 -12.374
   37   2HB   PHE   6          3HB       PHE   6  -2.548   0.861 -11.969
   38    HD1  PHE   6           HD1      PHE   6  -1.904   3.244 -14.207
   39    HD2  PHE   6           HD2      PHE   6  -4.699   2.556 -11.019
   40    HE1  PHE   6           HE1      PHE   6  -3.537   4.748 -15.314
   41    HE2  PHE   6           HE2      PHE   6  -6.332   4.059 -12.125
   42    HZ   PHE   6           HZ       PHE   6  -5.751   5.155 -14.273
   43    H    THR   7           HN       THR   7  -0.222   0.968  -9.003
   44    HA   THR   7           HA       THR   7  -1.927  -1.372  -8.462
   45    HB   THR   7           HB       THR   7   0.202  -2.099  -9.016
   46    HG1  THR   7           HG1      THR   7   0.834  -1.626  -6.332
   47   1HG2  THR   7          1HG2      THR   7   1.527   0.037  -7.322
   48   2HG2  THR   7          2HG2      THR   7   2.212  -0.899  -8.672
   49   3HG2  THR   7          3HG2      THR   7   1.010   0.374  -8.992
   50    H    GLY   8           HN       GLY   8   0.344   0.547  -6.420
   51   1HA   GLY   8          1HA       GLY   8  -0.592  -0.110  -3.938
   52   2HA   GLY   8          2HA       GLY   8  -0.005   1.518  -4.348
   53    H    CYS   9           HN       CYS   9  -1.547   3.126  -5.086
   54    HA   CYS   9           HA       CYS   9  -4.029   2.991  -3.625
   55   1HB   CYS   9          2HB       CYS   9  -2.425   4.946  -5.060
   56   2HB   CYS   9          3HB       CYS   9  -4.142   5.112  -5.465
  Start of MODEL   10
    1   1H    PRO   1          1H        PRO   1   0.000   0.000   0.000
    2   2H    PRO   1          2H        PRO   1   1.352   0.000  -0.956
    3    HA   PRO   1           HA       PRO   1   1.170   1.194   1.722
    4   1HB   PRO   1          2HB       PRO   1   3.496   2.065   0.602
    5   2HB   PRO   1          3HB       PRO   1   3.383   0.480   1.434
    6   1HG   PRO   1          2HG       PRO   1   3.136   1.017  -1.540
    7   2HG   PRO   1          3HG       PRO   1   4.211  -0.173  -0.734
    8   1HD   PRO   1          2HD       PRO   1   1.786  -0.902  -1.741
    9   2HD   PRO   1          3HD       PRO   1   2.360  -1.571  -0.184
   10    H    PHE   2           HN       PHE   2   2.559   3.517   0.671
   11    HA   PHE   2           HA       PHE   2   0.525   5.235   0.048
   12   1HB   PHE   2          2HB       PHE   2   3.420   5.182  -0.218
   13   2HB   PHE   2          3HB       PHE   2   2.679   6.113  -1.530
   14    HD1  PHE   2           HD1      PHE   2   4.008   6.352   1.682
   15    HD2  PHE   2           HD2      PHE   2   0.675   7.722  -0.656
   16    HE1  PHE   2           HE1      PHE   2   3.726   8.282   3.214
   17    HE2  PHE   2           HE2      PHE   2   0.393   9.652   0.876
   18    HZ   PHE   2           HZ       PHE   2   1.919   9.932   2.811
   19    H    CYS   3           HN       CYS   3  -0.268   6.213  -1.917
   20    HA   CYS   3           HA       CYS   3  -1.279   4.505  -3.808
   21   1HB   CYS   3          2HB       CYS   3  -0.334   7.341  -4.334
   22   2HB   CYS   3          3HB       CYS   3  -1.580   6.458  -5.231
   23    H    ASN   4           HN       ASN   4  -0.744   4.090  -6.071
   24    HA   ASN   4           HA       ASN   4   2.162   4.288  -6.663
   25   1HB   ASN   4          2HB       ASN   4   0.912   1.945  -5.840
   26   2HB   ASN   4          3HB       ASN   4   0.896   1.817  -7.612
   27   1HD2  ASN   4          1HD2      ASN   4   2.451   0.200  -5.730
   28   2HD2  ASN   4          2HD2      ASN   4   4.138   0.471  -6.109
   29    H    ALA   5           HN       ALA   5   2.410   3.365  -9.086
   30    HA   ALA   5           HA       ALA   5   1.268   5.254 -10.785
   31   1HB   ALA   5          1HB       ALA   5   1.939   2.489 -11.780
   32   2HB   ALA   5          2HB       ALA   5   2.293   4.072 -12.513
   33   3HB   ALA   5          3HB       ALA   5   3.222   3.518 -11.099
   34    H    PHE   6           HN       PHE   6  -0.148   2.407  -9.393
   35    HA   PHE   6           HA       PHE   6  -2.759   2.961 -10.049
   36   1HB   PHE   6          2HB       PHE   6  -1.278   2.030 -12.365
   37   2HB   PHE   6          3HB       PHE   6  -2.581   0.900 -11.959
   38    HD1  PHE   6           HD1      PHE   6  -4.878   2.208 -11.273
   39    HD2  PHE   6           HD2      PHE   6  -1.807   3.675 -13.894
   40    HE1  PHE   6           HE1      PHE   6  -6.524   3.711 -12.360
   41    HE2  PHE   6           HE2      PHE   6  -3.452   5.178 -14.981
   42    HZ   PHE   6           HZ       PHE   6  -5.811   5.197 -14.214
   43    H    THR   7           HN       THR   7  -0.243   0.986  -8.999
   44    HA   THR   7           HA       THR   7  -1.949  -1.356  -8.467
   45    HB   THR   7           HB       THR   7   0.178  -2.080  -9.034
   46    HG1  THR   7           HG1      THR   7   1.284  -2.091  -6.724
   47   1HG2  THR   7          1HG2      THR   7   1.511   0.039  -7.325
   48   2HG2  THR   7          2HG2      THR   7   2.190  -0.885  -8.686
   49   3HG2  THR   7          3HG2      THR   7   0.989   0.393  -8.990
   50    H    GLY   8           HN       GLY   8   0.328   0.555  -6.423
   51   1HA   GLY   8          1HA       GLY   8  -0.595  -0.117  -3.942
   52   2HA   GLY   8          2HA       GLY   8  -0.015   1.515  -4.345
   53    H    CYS   9           HN       CYS   9  -1.565   3.123  -5.067
   54    HA   CYS   9           HA       CYS   9  -4.037   2.977  -3.595
   55   1HB   CYS   9          2HB       CYS   9  -2.450   4.938  -5.038
   56   2HB   CYS   9          3HB       CYS   9  -4.169   5.099  -5.432