*HEADER    TOXIN                                   22-NOV-99   1DFY              
*TITLE     NMR STRUCTURE OF CONTRYPHAN-SM CYCLIC PEPTIDE (MAJOR FORM-            
*TITLE    2 CIS)                                                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CONTRYPHAN-SM;                                             
*COMPND   3 CHAIN: A                                                             
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: CONUS STERCUSMUSCARUM;                          
*SOURCE   3 ORGANISM_COMMON: MARINE CONE SNAIL                                   
*KEYWDS    CYCLIC PEPTIDE, DISULFIDE BRIDGE, D-TRYPTOPHAN, CIS-TRANS             
*KEYWDS   2 ISOMERISM, CONTRYPHAN                                                
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    P.K.PALLAGHY, W.HE, E.C.JIMENEZ, B.M.OLIVERA, R.S.NORTON              
*REVDAT   1   01-MAY-02 1DFY    0                                                

!1 GLY
assign (resid  1 and name  HA#) (resid  2 and name   HN) 0.00 0  4.20
!2 CYS
assign (resid  2 and name   HN) (resid  2 and name   HA) 0.00 0  5.10
assign (resid  2 and name   HN) (resid  2 and name  HB2) 0.00 0  5.00
assign (resid  2 and name   HN) (resid  2 and name  HB1) 0.00 0  3.90
assign (resid  2 and name   HA) (resid  2 and name  HB2) 0.00 0  4.80
assign (resid  2 and name   HA) (resid  2 and name  HB1) 0.00 0  3.40
assign (resid  2 and name   HA) (resid  3 and name   HA) 0.00 0  3.40
assign (resid  2 and name   HA) (resid  4 and name   HN) 0.00 0  4.30
assign (resid  2 and name   HA) (resid  8 and name  HB#) 0.00 0  7.30
assign (resid  2 and name  HB2) (resid  3 and name   HA) 0.00 0  4.20
assign (resid  2 and name  HB1) (resid  3 and name   HA) 0.00 0  4.00
!3 PRO
assign (resid  3 and name   HA) (resid  3 and name  HB2) 0.00 0  3.40
assign (resid  3 and name   HA) (resid  3 and name  HB1) 0.00 0  4.20
assign (resid  3 and name   HA) (resid  4 and name   HN) 0.00 0  3.10
assign (resid  3 and name   HA) (resid  5 and name   HN) 0.00 0  4.40
assign (resid  3 and name   HA) (resid  8 and name  HB#) 0.00 0  6.40
assign (resid  3 and name  HB2) (resid  3 and name  HG#) 0.00 0  7.10
assign (resid  3 and name  HB2) (resid  4 and name   HN) 0.00 0  4.80
assign (resid  3 and name  HB2) (resid  4 and name  HD1) 0.00 0  3.70
assign (resid  3 and name  HB1) (resid  3 and name  HG#) 0.00 0  6.20
assign (resid  3 and name  HB1) (resid  3 and name  HD1) 0.00 0  4.80
assign (resid  3 and name  HB1) (resid  4 and name   HN) 0.00 0  4.50
assign (resid  3 and name  HB1) (resid  4 and name  HD1) 0.00 0  3.90
assign (resid  3 and name  HB1) (resid  4 and name  HE1) 0.00 0  4.60
assign (resid  3 and name  HG#) (resid  3 and name  HD2) 0.00 0  6.10
assign (resid  3 and name  HG#) (resid  3 and name  HD1) 0.00 0  5.40
!4 TRP
assign (resid  4 and name   HN) (resid  4 and name   HA) 0.00 0  3.40
assign (resid  4 and name   HN) (resid  4 and name  HB2) 0.00 0  4.90
assign (resid  4 and name   HN) (resid  4 and name  HB1) 0.00 0  4.10
assign (resid  4 and name   HN) (resid  4 and name  HD1) 0.00 0  4.80
assign (resid  4 and name   HN) (resid  4 and name  HE3) 0.00 0  7.10
assign (resid  4 and name   HN) (resid  5 and name   HN) 0.00 0  3.10
assign (resid  4 and name   HA) (resid  4 and name  HB2) 0.00 0  3.60
assign (resid  4 and name   HA) (resid  4 and name  HE3) 0.00 0  3.90
assign (resid  4 and name   HA) (resid  5 and name   HN) 0.00 0  3.60
assign (resid  4 and name  HB2) (resid  4 and name  HD1) 0.00 0  3.65
assign (resid  4 and name  HB2) (resid  4 and name  HE3) 0.00 0  4.20
assign (resid  4 and name  HB2) (resid  5 and name   HN) 0.00 0  6.00
assign (resid  4 and name  HB1) (resid  4 and name  HD1) 0.00 0  3.70
assign (resid  4 and name  HB1) (resid  4 and name  HE3) 0.00 0  4.30
assign (resid  4 and name  HB1) (resid  5 and name   HN) 0.00 0  5.30
assign (resid  4 and name  HD1) (resid  4 and name  HE1) 0.00 0  3.40
assign (resid  4 and name  HE3) (resid  4 and name  HZ3) 0.00 0  3.40
assign (resid  4 and name  HE3) (resid  5 and name   HA) 0.00 0  6.05
assign (resid  4 and name  HE1) (resid  4 and name  HZ2) 0.00 0  3.40
assign (resid  4 and name  HZ3) (resid  4 and name  HH2) 0.00 0  3.40
assign (resid  4 and name  HZ2) (resid  4 and name  HH2) 0.00 0  3.40
!5 GLN
assign (resid  5 and name   HN) (resid  5 and name   HA) 0.00 0  4.00
assign (resid  5 and name   HN) (resid  5 and name  HB#) 0.00 0  5.10
assign (resid  5 and name   HN) (resid  5 and name  HG#) 0.00 0  6.20
assign (resid  5 and name   HN) (resid  8 and name  HB#) 0.00 0  6.40
assign (resid  5 and name   HA) (resid  5 and name  HB#) 0.00 0  5.80
assign (resid  5 and name   HA) (resid  5 and name  HG#) 0.00 0  5.30
assign (resid  5 and name   HA) (resid  6 and name  HD2) 0.00 0  3.40
assign (resid  5 and name   HA) (resid  6 and name  HD1) 0.00 0  3.40
assign (resid  5 and name  HB#) (resid  5 and name  HG#) 0.00 0  7.20
assign (resid  5 and name  HB#) (resid  6 and name  HD2) 0.00 0  7.20
assign (resid  5 and name  HB#) (resid  6 and name  HD1) 0.00 0  6.00
assign (resid  5 and name  HB#) (resid  7 and name   HN) 0.00 0  6.80
assign (resid  5 and name  HB#) (resid  7 and name  HE3) 0.00 0  8.00
assign (resid  5 and name  HB#) (resid  7 and name  HE1) 0.00 0  6.70
assign (resid  5 and name  HB#) (resid  7 and name  HZ3) 0.00 0  5.90
assign (resid  5 and name  HB#) (resid  7 and name  HZ2) 0.00 0  6.70
assign (resid  5 and name  HG#) (resid  5 and name HE21) 0.00 0  5.10
assign (resid  5 and name  HG#) (resid  7 and name  HE3) 0.00 0  5.70
assign (resid  5 and name  HG#) (resid  7 and name  HE1) 0.00 0  6.80
assign (resid  5 and name  HG#) (resid  7 and name  HZ3) 0.00 0  5.70
assign (resid  5 and name  HG#) (resid  7 and name  HZ2) 0.00 0  5.20
!6 PRO
assign (resid  6 and name   HA) (resid  6 and name  HB2) 0.00 0  3.40
assign (resid  6 and name   HA) (resid  6 and name  HB1) 0.00 0  4.00
assign (resid  6 and name   HA) (resid  6 and name  HG2) 0.00 0  5.20
assign (resid  6 and name   HA) (resid  6 and name  HG1) 0.00 0  4.70
assign (resid  6 and name   HA) (resid  7 and name   HN) 0.00 0  3.90
assign (resid  6 and name   HA) (resid  8 and name   HN) 0.00 0  4.00
assign (resid  6 and name  HB2) (resid  6 and name  HG2) 0.00 0  3.50
assign (resid  6 and name  HB2) (resid  6 and name  HG1) 0.00 0  3.50
assign (resid  6 and name  HB2) (resid  6 and name  HD2) 0.00 0  4.80
assign (resid  6 and name  HB2) (resid  6 and name  HD1) 0.00 0  5.50
assign (resid  6 and name  HB1) (resid  6 and name  HD2) 0.00 0  4.40
assign (resid  6 and name  HB1) (resid  6 and name  HD1) 0.00 0  4.30
assign (resid  6 and name  HB1) (resid  7 and name   HN) 0.00 0  4.70
assign (resid  6 and name  HB1) (resid  7 and name  HE3) 0.00 0  4.60
assign (resid  6 and name  HG2) (resid  6 and name  HD2) 0.00 0  4.00
assign (resid  6 and name  HG2) (resid  6 and name  HD1) 0.00 0  4.20
assign (resid  6 and name  HG2) (resid  7 and name   HN) 0.00 0  5.10
assign (resid  6 and name  HG1) (resid  6 and name  HD2) 0.00 0  5.10
assign (resid  6 and name  HG1) (resid  6 and name  HD1) 0.00 0  4.30
assign (resid  6 and name  HD1) (resid  7 and name   HN) 0.00 0  4.70
assign (resid  6 and name  HD1) (resid  7 and name  HE3) 0.00 0  4.30
assign (resid  6 and name  HD1) (resid  7 and name  HZ3) 0.00 0  3.80
!7 TRP
assign (resid  7 and name   HN) (resid  7 and name   HA) 0.00 0  3.10
assign (resid  7 and name   HN) (resid  7 and name  HB2) 0.00 0  4.70
assign (resid  7 and name   HN) (resid  7 and name  HB1) 0.00 0  4.10
assign (resid  7 and name   HN) (resid  7 and name  HD1) 0.00 0  5.00
assign (resid  7 and name   HN) (resid  7 and name  HE3) 0.00 0  3.70
assign (resid  7 and name   HN) (resid  8 and name   HN) 0.00 0  2.90
assign (resid  7 and name   HA) (resid  7 and name  HB2) 0.00 0  5.90
assign (resid  7 and name   HA) (resid  7 and name  HB1) 0.00 0  5.40
assign (resid  7 and name   HA) (resid  7 and name  HD1) 0.00 0  4.20
assign (resid  7 and name   HA) (resid  7 and name  HE3) 0.00 0  4.30
assign (resid  7 and name   HA) (resid  8 and name   HN) 0.00 0  3.30
assign (resid  7 and name  HB2) (resid  7 and name  HD1) 0.00 0  3.40
assign (resid  7 and name  HB2) (resid  7 and name  HE3) 0.00 0  4.10
assign (resid  7 and name  HB1) (resid  7 and name  HD1) 0.00 0  3.70
assign (resid  7 and name  HB1) (resid  7 and name  HE3) 0.00 0  3.40
assign (resid  7 and name  HD1) (resid  7 and name  HE1) 0.00 0  3.40
assign (resid  7 and name  HD1) (resid  8 and name   HA) 0.00 0  4.30
assign (resid  7 and name  HE3) (resid  7 and name  HZ3) 0.00 0  3.40
assign (resid  7 and name  HE3) (resid  8 and name   HA) 0.00 0  4.80
assign (resid  7 and name  HE1) (resid  7 and name  HZ2) 0.00 0  3.50
assign (resid  7 and name  HZ2) (resid  7 and name  HH2) 0.00 0  3.40
!8 CYS
assign (resid  8 and name   HN) (resid  8 and name   HA) 0.00 0  2.90
assign (resid  8 and name   HN) (resid  8 and name  HB#) 0.00 0  4.00
assign (resid  8 and name   HA) (resid  8 and name  HB#) 0.00 0  4.50



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    GLY   1          1H        GLY   1  18.842  16.299  24.927
    2   2H    GLY   1          2H        GLY   1  17.809  17.453  25.588
    3   3H    GLY   1          3H        GLY   1  19.137  17.946  24.660
    4   1HA   GLY   1          2HA       GLY   1  17.606  16.231  23.042
    5   2HA   GLY   1          1HA       GLY   1  16.559  17.504  23.727
    6    H    CYS   2           H        CYS   2  16.859  17.967  21.149
    7    HA   CYS   2           HA       CYS   2  18.957  20.059  20.956
    8   1HB   CYS   2          2HB       CYS   2  18.425  17.738  19.153
    9   2HB   CYS   2          1HB       CYS   2  18.610  19.278  18.358
   10    HA   HYP   3           HA       HYP   3  19.248  21.728  19.312
   11   1HB   HYP   3          1HB       HYP   3  18.897  23.680  18.180
   12   2HB   HYP   3          2HB       HYP   3  18.486  24.453  19.691
   13   1HD   HYP   3          1HD       HYP   3  15.758  21.802  18.059
   14   2HD   HYP   3          2HD       HYP   3  15.278  22.425  19.652
   15    HOD  HYP   3           HOD      HYP   3  15.939  24.359  17.009
   16    HG   HYP   3           HG       HYP   3  16.238  24.525  19.111
   17    H    DTR   4           HN       DTR   4  20.185  23.769  20.861
   18    HA   DTR   4           HA       DTR   4  19.416  22.980  23.657
   19   1HB   DTR   4          1HB       DTR   4  20.321  25.376  24.190
   20   2HB   DTR   4          2HB       DTR   4  18.786  25.261  23.400
   21    HD1  DTR   4           HD1      DTR   4  18.555  26.342  21.014
   22    HE1  DTR   4           HE1      DTR   4  20.252  27.583  19.630
   23    HZ2  DTR   4           HZ2      DTR   4  23.150  28.109  19.580
   24    HH2  DTR   4           HH2      DTR   4  25.134  27.529  20.936
   25    HZ3  DTR   4           HZ3      DTR   4  24.881  26.149  22.979
   26    HE3  DTR   4           HE3      DTR   4  22.600  25.316  23.621
   27    H    GLN   5           H        GLN   5  21.699  22.392  21.451
   28    HA   GLN   5           HA       GLN   5  23.821  22.256  23.530
   29   1HB   GLN   5          2HB       GLN   5  24.061  20.296  21.309
   30   2HB   GLN   5          1HB       GLN   5  24.279  20.109  23.028
   31   1HG   GLN   5          2HG       GLN   5  21.472  20.238  21.880
   32   2HG   GLN   5          1HG       GLN   5  22.383  18.764  21.999
   33   1HE2  GLN   5          1HE2      GLN   5  23.220  18.188  24.241
   34   2HE2  GLN   5          2HE2      GLN   5  22.347  18.693  25.570
   35    HA   PRO   6           HA       PRO   6  26.016  25.100  21.086
   36   1HB   PRO   6          2HB       PRO   6  28.652  24.108  21.702
   37   2HB   PRO   6          1HB       PRO   6  27.819  25.490  22.368
   38   1HG   PRO   6          2HG       PRO   6  28.253  22.875  23.601
   39   2HG   PRO   6          1HG       PRO   6  27.590  24.328  24.343
   40   1HD   PRO   6          2HD       PRO   6  26.109  21.984  23.640
   41   2HD   PRO   6          1HD       PRO   6  25.440  23.546  24.125
   42    H    TRP   7           H        TRP   7  26.448  21.903  20.271
   43    HA   TRP   7           HA       TRP   7  27.706  22.626  17.648
   44   1HB   TRP   7          2HB       TRP   7  29.095  20.760  17.767
   45   2HB   TRP   7          1HB       TRP   7  29.100  21.247  19.446
   46    HD1  TRP   7           HD1      TRP   7  28.253  18.429  17.187
   47    HE1  TRP   7           HE1      TRP   7  27.127  16.633  18.553
   48    HE3  TRP   7           HE3      TRP   7  27.372  20.958  21.297
   49    HZ2  TRP   7           HZ2      TRP   7  25.943  16.237  21.190
   50    HZ3  TRP   7           HZ3      TRP   7  26.315  19.942  23.325
   51    HH2  TRP   7           HH2      TRP   7  25.579  17.563  23.242
   52    H    CY3   8           H        CYS   8  24.923  21.932  18.948
   53    HA   CY3   8           HA       CYS   8  24.232  19.593  17.658
   54   1HB   CY3   8          1HB       CYS   8  22.312  21.872  18.371
   55   2HB   CY3   8          2HB       CYS   8  22.796  20.578  19.439
   56   1HN1  CY3   8          1HN       CYS   8  25.104  20.044  15.343
   57   2HN1  CY3   8          2HN       CYS   8  24.217  20.975  14.227
  Start of MODEL    2
    1   1H    GLY   1          1H        GLY   1  15.578  16.232  23.585
    2   2H    GLY   1          2H        GLY   1  16.445  17.604  24.062
    3   3H    GLY   1          3H        GLY   1  16.844  16.086  24.683
    4   1HA   GLY   1          2HA       GLY   1  18.307  15.796  23.067
    5   2HA   GLY   1          1HA       GLY   1  16.998  15.912  21.888
    6    H    CYS   2           H        CYS   2  17.418  17.528  20.445
    7    HA   CYS   2           HA       CYS   2  18.873  19.938  21.413
    8   1HB   CYS   2          2HB       CYS   2  18.709  18.534  18.731
    9   2HB   CYS   2          1HB       CYS   2  19.328  20.123  18.819
   10    HA   HYP   3           HA       HYP   3  19.287  21.892  19.557
   11   1HB   HYP   3          1HB       HYP   3  18.945  23.956  18.626
   12   2HB   HYP   3          2HB       HYP   3  18.256  24.552  20.096
   13   1HD   HYP   3          1HD       HYP   3  15.607  21.793  18.609
   14   2HD   HYP   3          2HD       HYP   3  15.382  22.613  20.158
   15    HOD  HYP   3           HOD      HYP   3  16.102  23.314  16.973
   16    HG   HYP   3           HG       HYP   3  16.183  24.529  18.967
   17    H    DTR   4           HN       DTR   4  20.226  23.955  21.033
   18    HA   DTR   4           HA       DTR   4  19.795  23.066  23.867
   19   1HB   DTR   4          1HB       DTR   4  20.487  25.477  24.444
   20   2HB   DTR   4          2HB       DTR   4  18.932  25.258  23.696
   21    HD1  DTR   4           HD1      DTR   4  18.462  26.590  21.512
   22    HE1  DTR   4           HE1      DTR   4  19.956  28.057  20.108
   23    HZ2  DTR   4           HZ2      DTR   4  22.760  28.756  19.823
   24    HH2  DTR   4           HH2      DTR   4  24.925  28.195  20.899
   25    HZ3  DTR   4           HZ3      DTR   4  24.978  26.590  22.785
   26    HE3  DTR   4           HE3      DTR   4  22.856  25.573  23.601
   27    H    GLN   5           H        GLN   5  22.082  22.823  21.515
   28    HA   GLN   5           HA       GLN   5  24.303  23.113  23.479
   29   1HB   GLN   5          2HB       GLN   5  24.113  20.749  21.558
   30   2HB   GLN   5          1HB       GLN   5  25.221  20.975  22.886
   31   1HG   GLN   5          2HG       GLN   5  22.263  20.446  23.161
   32   2HG   GLN   5          1HG       GLN   5  23.555  19.372  23.561
   33   1HE2  GLN   5          1HE2      GLN   5  21.648  20.080  25.505
   34   2HE2  GLN   5          2HE2      GLN   5  22.397  21.022  26.687
   35    HA   PRO   6           HA       PRO   6  26.141  25.485  20.488
   36   1HB   PRO   6          2HB       PRO   6  28.906  24.847  20.823
   37   2HB   PRO   6          1HB       PRO   6  28.014  26.080  21.677
   38   1HG   PRO   6          2HG       PRO   6  28.835  23.410  22.670
   39   2HG   PRO   6          1HG       PRO   6  28.402  24.825  23.597
   40   1HD   PRO   6          2HD       PRO   6  26.752  22.549  23.232
   41   2HD   PRO   6          1HD       PRO   6  26.187  24.133  23.779
   42    H    TRP   7           H        TRP   7  26.549  22.272  20.139
   43    HA   TRP   7           HA       TRP   7  27.333  22.563  17.240
   44   1HB   TRP   7          2HB       TRP   7  28.813  20.770  17.373
   45   2HB   TRP   7          1HB       TRP   7  29.117  21.501  18.952
   46    HD1  TRP   7           HD1      TRP   7  27.919  18.376  17.316
   47    HE1  TRP   7           HE1      TRP   7  27.250  16.755  19.141
   48    HE3  TRP   7           HE3      TRP   7  27.913  21.451  21.212
   49    HZ2  TRP   7           HZ2      TRP   7  26.769  16.691  21.970
   50    HZ3  TRP   7           HZ3      TRP   7  27.380  20.634  23.524
   51    HH2  TRP   7           HH2      TRP   7  26.788  18.275  23.881
   52    H    CY3   8           H        CYS   8  25.055  21.719  19.425
   53    HA   CY3   8           HA       CYS   8  24.028  19.383  18.940
   54   1HB   CY3   8          1HB       CYS   8  21.729  21.047  18.386
   55   2HB   CY3   8          2HB       CYS   8  22.769  22.002  19.395
   56   1HN1  CY3   8          1HN       CYS   8  23.176  21.931  16.580
   57   2HN1  CY3   8          2HN       CYS   8  22.924  20.870  15.270
  Start of MODEL    3
    1   1H    GLY   1          1H        GLY   1  19.130  16.040  24.185
    2   2H    GLY   1          2H        GLY   1  20.102  16.929  23.150
    3   3H    GLY   1          3H        GLY   1  19.717  15.357  22.709
    4   1HA   GLY   1          2HA       GLY   1  17.891  16.087  21.682
    5   2HA   GLY   1          1HA       GLY   1  17.362  16.813  23.233
    6    H    CYS   2           H        CYS   2  17.388  17.947  20.396
    7    HA   CYS   2           HA       CYS   2  18.914  20.416  20.996
    8   1HB   CYS   2          2HB       CYS   2  18.543  19.196  18.255
    9   2HB   CYS   2          1HB       CYS   2  19.612  20.490  18.705
   10    HA   HYP   3           HA       HYP   3  19.083  22.461  19.444
   11   1HB   HYP   3          1HB       HYP   3  18.551  24.617  18.827
   12   2HB   HYP   3          2HB       HYP   3  17.779  24.894  20.369
   13   1HD   HYP   3          1HD       HYP   3  15.571  22.131  18.275
   14   2HD   HYP   3          2HD       HYP   3  15.094  22.607  19.898
   15    HOD  HYP   3           HOD      HYP   3  16.907  23.273  17.197
   16    HG   HYP   3           HG       HYP   3  15.719  24.848  19.235
   17    H    DTR   4           HN       DTR   4  20.008  24.243  21.152
   18    HA   DTR   4           HA       DTR   4  19.505  23.113  23.881
   19   1HB   DTR   4          1HB       DTR   4  20.295  25.452  24.669
   20   2HB   DTR   4          2HB       DTR   4  18.690  25.303  24.012
   21    HD1  DTR   4           HD1      DTR   4  18.100  26.866  22.019
   22    HE1  DTR   4           HE1      DTR   4  19.508  28.381  20.621
   23    HZ2  DTR   4           HZ2      DTR   4  22.311  29.033  20.127
   24    HH2  DTR   4           HH2      DTR   4  24.523  28.321  20.952
   25    HZ3  DTR   4           HZ3      DTR   4  24.720  26.583  22.700
   26    HE3  DTR   4           HE3      DTR   4  22.623  25.558  23.617
   27    H    GLN   5           H        GLN   5  21.856  22.920  21.637
   28    HA   GLN   5           HA       GLN   5  24.053  23.223  23.619
   29   1HB   GLN   5          2HB       GLN   5  24.122  20.749  21.867
   30   2HB   GLN   5          1HB       GLN   5  24.814  21.032  23.421
   31   1HG   GLN   5          2HG       GLN   5  21.851  20.621  23.022
   32   2HG   GLN   5          1HG       GLN   5  22.986  19.382  23.512
   33   1HE2  GLN   5          1HE2      GLN   5  20.701  20.488  25.083
   34   2HE2  GLN   5          2HE2      GLN   5  21.392  21.085  26.513
   35    HA   PRO   6           HA       PRO   6  25.945  25.330  20.308
   36   1HB   PRO   6          2HB       PRO   6  28.664  24.576  20.699
   37   2HB   PRO   6          1HB       PRO   6  27.837  25.965  21.348
   38   1HG   PRO   6          2HG       PRO   6  28.564  23.460  22.738
   39   2HG   PRO   6          1HG       PRO   6  28.133  25.019  23.433
   40   1HD   PRO   6          2HD       PRO   6  26.463  22.734  23.385
   41   2HD   PRO   6          1HD       PRO   6  25.938  24.371  23.714
   42    H    TRP   7           H        TRP   7  26.495  22.021  20.379
   43    HA   TRP   7           HA       TRP   7  27.187  21.916  17.451
   44   1HB   TRP   7          2HB       TRP   7  28.725  20.191  17.882
   45   2HB   TRP   7          1HB       TRP   7  28.961  21.107  19.354
   46    HD1  TRP   7           HD1      TRP   7  27.860  17.777  18.072
   47    HE1  TRP   7           HE1      TRP   7  27.115  16.371  20.040
   48    HE3  TRP   7           HE3      TRP   7  27.651  21.297  21.537
   49    HZ2  TRP   7           HZ2      TRP   7  26.408  16.715  22.861
   50    HZ3  TRP   7           HZ3      TRP   7  26.970  20.818  23.899
   51    HH2  TRP   7           HH2      TRP   7  26.376  18.520  24.525
   52    H    CY3   8           H        CYS   8  24.716  21.644  19.428
   53    HA   CY3   8           HA       CYS   8  23.906  19.034  19.213
   54   1HB   CY3   8          1HB       CYS   8  21.690  21.049  19.033
   55   2HB   CY3   8          2HB       CYS   8  22.822  21.336  20.304
   56   1HN1  CY3   8          1HN       CYS   8  24.395  18.417  16.934
   57   2HN1  CY3   8          2HN       CYS   8  23.308  18.744  15.636
  Start of MODEL    4
    1   1H    GLY   1          1H        GLY   1  17.198  17.211  24.502
    2   2H    GLY   1          2H        GLY   1  17.260  15.512  24.462
    3   3H    GLY   1          3H        GLY   1  15.783  16.296  24.330
    4   1HA   GLY   1          2HA       GLY   1  17.551  15.619  22.238
    5   2HA   GLY   1          1HA       GLY   1  15.971  16.424  22.136
    6    H    CYS   2           H        CYS   2  17.111  17.658  20.401
    7    HA   CYS   2           HA       CYS   2  18.772  19.903  21.464
    8   1HB   CYS   2          2HB       CYS   2  18.546  18.477  18.786
    9   2HB   CYS   2          1HB       CYS   2  19.113  20.103  18.775
   10    HA   HYP   3           HA       HYP   3  19.174  21.905  19.580
   11   1HB   HYP   3          1HB       HYP   3  18.752  23.958  18.640
   12   2HB   HYP   3          2HB       HYP   3  18.290  24.602  20.206
   13   1HD   HYP   3          1HD       HYP   3  15.342  21.980  19.027
   14   2HD   HYP   3          2HD       HYP   3  15.388  22.732  20.598
   15    HOD  HYP   3           HOD      HYP   3  16.184  22.731  17.530
   16    HG   HYP   3           HG       HYP   3  16.077  24.689  19.375
   17    H    DTR   4           HN       DTR   4  20.302  23.870  21.069
   18    HA   DTR   4           HA       DTR   4  19.929  22.965  23.897
   19   1HB   DTR   4          1HB       DTR   4  20.654  25.349  24.512
   20   2HB   DTR   4          2HB       DTR   4  19.082  25.188  23.763
   21    HD1  DTR   4           HD1      DTR   4  18.662  26.525  21.582
   22    HE1  DTR   4           HE1      DTR   4  20.192  27.919  20.145
   23    HZ2  DTR   4           HZ2      DTR   4  23.029  28.574  19.897
   24    HH2  DTR   4           HH2      DTR   4  25.156  27.993  20.985
   25    HZ3  DTR   4           HZ3      DTR   4  25.161  26.404  22.912
   26    HE3  DTR   4           HE3      DTR   4  23.011  25.443  23.693
   27    H    GLN   5           H        GLN   5  22.177  22.728  21.504
   28    HA   GLN   5           HA       GLN   5  24.425  22.950  23.454
   29   1HB   GLN   5          2HB       GLN   5  23.852  20.666  21.492
   30   2HB   GLN   5          1HB       GLN   5  25.390  20.851  22.291
   31   1HG   GLN   5          2HG       GLN   5  22.699  20.388  23.687
   32   2HG   GLN   5          1HG       GLN   5  24.002  19.228  23.524
   33   1HE2  GLN   5          1HE2      GLN   5  26.209  20.700  24.207
   34   2HE2  GLN   5          2HE2      GLN   5  26.123  21.260  25.799
   35    HA   PRO   6           HA       PRO   6  25.919  25.623  20.377
   36   1HB   PRO   6          2HB       PRO   6  28.749  25.165  20.758
   37   2HB   PRO   6          1HB       PRO   6  27.760  26.425  21.498
   38   1HG   PRO   6          2HG       PRO   6  28.754  23.902  22.705
   39   2HG   PRO   6          1HG       PRO   6  28.147  25.330  23.520
   40   1HD   PRO   6          2HD       PRO   6  26.761  22.875  23.256
   41   2HD   PRO   6          1HD       PRO   6  26.029  24.408  23.701
   42    H    TRP   7           H        TRP   7  26.632  22.408  20.124
   43    HA   TRP   7           HA       TRP   7  27.393  22.689  17.246
   44   1HB   TRP   7          2HB       TRP   7  29.006  21.023  17.422
   45   2HB   TRP   7          1HB       TRP   7  29.256  21.876  18.928
   46    HD1  TRP   7           HD1      TRP   7  28.322  18.580  17.509
   47    HE1  TRP   7           HE1      TRP   7  27.954  16.981  19.444
   48    HE3  TRP   7           HE3      TRP   7  28.117  21.813  21.153
   49    HZ2  TRP   7           HZ2      TRP   7  27.602  17.066  22.363
   50    HZ3  TRP   7           HZ3      TRP   7  27.851  21.175  23.562
   51    HH2  TRP   7           HH2      TRP   7  27.530  18.782  24.146
   52    H    CY3   8           H        CYS   8  25.084  21.821  19.260
   53    HA   CY3   8           HA       CYS   8  24.325  19.405  19.034
   54   1HB   CY3   8          1HB       CYS   8  21.927  20.849  18.066
   55   2HB   CY3   8          2HB       CYS   8  22.832  21.933  19.071
   56   1HN1  CY3   8          1HN       CYS   8  24.456  17.898  17.352
   57   2HN1  CY3   8          2HN       CYS   8  23.940  18.146  15.739
  Start of MODEL    5
    1   1H    GLY   1          1H        GLY   1  16.848  16.473  24.861
    2   2H    GLY   1          2H        GLY   1  15.782  16.286  23.558
    3   3H    GLY   1          3H        GLY   1  16.422  17.818  23.951
    4   1HA   GLY   1          2HA       GLY   1  18.609  16.181  23.484
    5   2HA   GLY   1          1HA       GLY   1  17.455  15.916  22.150
    6    H    CYS   2           H        CYS   2  18.029  17.404  20.537
    7    HA   CYS   2           HA       CYS   2  18.940  20.120  21.355
    8   1HB   CYS   2          2HB       CYS   2  18.925  18.521  18.766
    9   2HB   CYS   2          1HB       CYS   2  19.234  20.217  18.725
   10    HA   HYP   3           HA       HYP   3  18.893  22.096  19.571
   11   1HB   HYP   3          1HB       HYP   3  17.929  23.932  18.610
   12   2HB   HYP   3          2HB       HYP   3  17.730  24.575  20.218
   13   1HD   HYP   3          1HD       HYP   3  15.192  21.559  18.936
   14   2HD   HYP   3          2HD       HYP   3  14.993  21.940  20.656
   15    HOD  HYP   3           HOD      HYP   3  14.808  24.267  18.146
   16    HG   HYP   3           HG       HYP   3  15.408  24.222  20.162
   17    H    DTR   4           HN       DTR   4  20.031  23.812  20.910
   18    HA   DTR   4           HA       DTR   4  19.677  23.194  23.828
   19   1HB   DTR   4          1HB       DTR   4  20.553  25.557  24.232
   20   2HB   DTR   4          2HB       DTR   4  19.001  25.473  23.439
   21    HD1  DTR   4           HD1      DTR   4  18.782  26.521  21.079
   22    HE1  DTR   4           HE1      DTR   4  20.486  27.647  19.586
   23    HZ2  DTR   4           HZ2      DTR   4  23.375  28.065  19.443
   24    HH2  DTR   4           HH2      DTR   4  25.393  27.508  20.761
   25    HZ3  DTR   4           HZ3      DTR   4  25.178  26.188  22.846
   26    HE3  DTR   4           HE3      DTR   4  22.916  25.459  23.607
   27    H    GLN   5           H        GLN   5  21.985  22.829  21.321
   28    HA   GLN   5           HA       GLN   5  24.127  22.829  23.399
   29   1HB   GLN   5          2HB       GLN   5  23.939  20.703  21.228
   30   2HB   GLN   5          1HB       GLN   5  24.922  20.707  22.673
   31   1HG   GLN   5          2HG       GLN   5  21.867  20.601  22.799
   32   2HG   GLN   5          1HG       GLN   5  22.884  19.184  22.795
   33   1HE2  GLN   5          1HE2      GLN   5  24.943  19.783  24.497
   34   2HE2  GLN   5          2HE2      GLN   5  24.326  20.160  26.060
   35    HA   PRO   6           HA       PRO   6  26.403  25.367  20.760
   36   1HB   PRO   6          2HB       PRO   6  28.998  24.157  21.170
   37   2HB   PRO   6          1HB       PRO   6  28.378  25.611  21.897
   38   1HG   PRO   6          2HG       PRO   6  28.675  22.982  23.133
   39   2HG   PRO   6          1HG       PRO   6  28.188  24.487  23.902
   40   1HD   PRO   6          2HD       PRO   6  26.483  22.256  23.332
   41   2HD   PRO   6          1HD       PRO   6  25.984  23.855  23.900
   42    H    TRP   7           H        TRP   7  26.863  22.062  20.296
   43    HA   TRP   7           HA       TRP   7  27.660  22.451  17.429
   44   1HB   TRP   7          2HB       TRP   7  28.932  20.485  17.574
   45   2HB   TRP   7          1HB       TRP   7  29.182  21.100  19.195
   46    HD1  TRP   7           HD1      TRP   7  27.752  18.252  17.289
   47    HE1  TRP   7           HE1      TRP   7  26.731  16.621  18.925
   48    HE3  TRP   7           HE3      TRP   7  27.785  21.032  21.379
   49    HZ2  TRP   7           HZ2      TRP   7  25.985  16.451  21.723
   50    HZ3  TRP   7           HZ3      TRP   7  26.985  20.188  23.585
   51    HH2  TRP   7           HH2      TRP   7  26.035  17.889  23.735
   52    H    CY3   8           H        CYS   8  25.087  21.855  19.270
   53    HA   CY3   8           HA       CYS   8  23.890  19.644  18.717
   54   1HB   CY3   8          1HB       CYS   8  21.785  21.419  17.887
   55   2HB   CY3   8          2HB       CYS   8  22.851  22.456  18.786
   56   1HN1  CY3   8          1HN       CYS   8  24.113  22.074  16.127
   57   2HN1  CY3   8          2HN       CYS   8  23.684  21.030  14.857
  Start of MODEL    6
    1   1H    GLY   1          1H        GLY   1  18.861  17.490  24.215
    2   2H    GLY   1          2H        GLY   1  18.827  15.777  24.083
    3   3H    GLY   1          3H        GLY   1  17.491  16.643  24.694
    4   1HA   GLY   1          2HA       GLY   1  18.001  15.932  22.036
    5   2HA   GLY   1          1HA       GLY   1  16.665  16.907  22.692
    6    H    CYS   2           H        CYS   2  17.216  17.910  20.413
    7    HA   CYS   2           HA       CYS   2  19.057  20.204  20.854
    8   1HB   CYS   2          2HB       CYS   2  18.533  18.666  18.286
    9   2HB   CYS   2          1HB       CYS   2  19.538  20.084  18.418
   10    HA   HYP   3           HA       HYP   3  19.393  22.293  19.474
   11   1HB   HYP   3          1HB       HYP   3  18.897  24.352  18.726
   12   2HB   HYP   3          2HB       HYP   3  18.476  24.796  20.352
   13   1HD   HYP   3          1HD       HYP   3  16.048  22.388  18.087
   14   2HD   HYP   3          2HD       HYP   3  15.352  22.538  19.714
   15    HOD  HYP   3           HOD      HYP   3  16.590  25.698  18.113
   16    HG   HYP   3           HG       HYP   3  16.206  24.727  19.977
   17    H    DTR   4           HN       DTR   4  20.194  24.086  21.257
   18    HA   DTR   4           HA       DTR   4  19.697  22.886  23.943
   19   1HB   DTR   4          1HB       DTR   4  20.412  25.277  24.724
   20   2HB   DTR   4          2HB       DTR   4  18.821  25.041  24.094
   21    HD1  DTR   4           HD1      DTR   4  18.171  26.448  21.962
   22    HE1  DTR   4           HE1      DTR   4  19.522  28.055  20.566
   23    HZ2  DTR   4           HZ2      DTR   4  22.335  28.879  20.210
   24    HH2  DTR   4           HH2      DTR   4  24.532  28.360  21.204
   25    HZ3  DTR   4           HZ3      DTR   4  24.713  26.663  23.006
   26    HE3  DTR   4           HE3      DTR   4  22.641  25.527  23.826
   27    H    GLN   5           H        GLN   5  21.942  22.672  21.710
   28    HA   GLN   5           HA       GLN   5  24.211  22.899  23.619
   29   1HB   GLN   5          2HB       GLN   5  23.282  20.482  22.028
   30   2HB   GLN   5          1HB       GLN   5  25.001  20.730  22.149
   31   1HG   GLN   5          2HG       GLN   5  24.533  19.378  24.029
   32   2HG   GLN   5          1HG       GLN   5  24.612  20.943  24.735
   33   1HE2  GLN   5          1HE2      GLN   5  21.692  20.281  22.883
   34   2HE2  GLN   5          2HE2      GLN   5  20.700  20.020  24.227
   35    HA   PRO   6           HA       PRO   6  25.773  25.452  20.482
   36   1HB   PRO   6          2HB       PRO   6  28.567  24.738  20.688
   37   2HB   PRO   6          1HB       PRO   6  27.755  26.104  21.389
   38   1HG   PRO   6          2HG       PRO   6  28.634  23.655  22.736
   39   2HG   PRO   6          1HG       PRO   6  28.042  25.143  23.462
   40   1HD   PRO   6          2HD       PRO   6  26.612  22.666  23.310
   41   2HD   PRO   6          1HD       PRO   6  25.942  24.251  23.786
   42    H    TRP   7           H        TRP   7  26.579  22.191  20.266
   43    HA   TRP   7           HA       TRP   7  27.010  22.339  17.286
   44   1HB   TRP   7          2HB       TRP   7  28.679  20.725  17.426
   45   2HB   TRP   7          1HB       TRP   7  28.996  21.571  18.916
   46    HD1  TRP   7           HD1      TRP   7  28.119  18.257  17.547
   47    HE1  TRP   7           HE1      TRP   7  27.679  16.664  19.407
   48    HE3  TRP   7           HE3      TRP   7  27.771  21.487  21.301
   49    HZ2  TRP   7           HZ2      TRP   7  27.196  16.678  22.286
   50    HZ3  TRP   7           HZ3      TRP   7  27.325  20.724  23.652
   51    HH2  TRP   7           HH2      TRP   7  27.019  18.318  24.129
   52    H    CY3   8           H        CYS   8  24.751  21.744  19.368
   53    HA   CY3   8           HA       CYS   8  24.107  19.105  19.041
   54   1HB   CY3   8          1HB       CYS   8  21.718  20.919  18.877
   55   2HB   CY3   8          2HB       CYS   8  22.804  21.318  20.160
   56   1HN1  CY3   8          1HN       CYS   8  22.086  18.218  17.668
   57   2HN1  CY3   8          2HN       CYS   8  22.022  18.703  16.041
  Start of MODEL    7
    1   1H    GLY   1          1H        GLY   1  19.173  15.144  22.586
    2   2H    GLY   1          2H        GLY   1  19.202  16.248  21.334
    3   3H    GLY   1          3H        GLY   1  17.889  15.216  21.524
    4   1HA   GLY   1          2HA       GLY   1  16.862  16.765  22.805
    5   2HA   GLY   1          1HA       GLY   1  18.228  16.655  23.930
    6    H    CYS   2           H        CYS   2  17.364  17.941  20.743
    7    HA   CYS   2           HA       CYS   2  18.969  20.363  21.269
    8   1HB   CYS   2          2HB       CYS   2  18.506  19.111  18.560
    9   2HB   CYS   2          1HB       CYS   2  19.677  20.311  18.973
   10    HA   HYP   3           HA       HYP   3  19.117  22.262  19.548
   11   1HB   HYP   3          1HB       HYP   3  18.365  24.163  18.550
   12   2HB   HYP   3          2HB       HYP   3  18.122  24.871  20.138
   13   1HD   HYP   3          1HD       HYP   3  15.406  22.039  18.798
   14   2HD   HYP   3          2HD       HYP   3  15.157  22.486  20.471
   15    HOD  HYP   3           HOD      HYP   3  15.852  25.033  17.787
   16    HG   HYP   3           HG       HYP   3  15.789  24.730  19.887
   17    H    DTR   4           HN       DTR   4  20.046  24.272  21.018
   18    HA   DTR   4           HA       DTR   4  19.626  23.493  23.879
   19   1HB   DTR   4          1HB       DTR   4  20.585  25.930  24.237
   20   2HB   DTR   4          2HB       DTR   4  18.929  25.703  23.745
   21    HD1  DTR   4           HD1      DTR   4  18.191  26.772  21.461
   22    HE1  DTR   4           HE1      DTR   4  19.523  28.030  19.729
   23    HZ2  DTR   4           HZ2      DTR   4  22.341  28.676  19.105
   24    HH2  DTR   4           HH2      DTR   4  24.574  28.207  20.050
   25    HZ3  DTR   4           HZ3      DTR   4  24.776  26.827  22.106
   26    HE3  DTR   4           HE3      DTR   4  22.707  25.930  23.200
   27    H    GLN   5           H        GLN   5  21.763  22.729  21.652
   28    HA   GLN   5           HA       GLN   5  24.063  22.952  23.541
   29   1HB   GLN   5          2HB       GLN   5  22.786  20.596  22.273
   30   2HB   GLN   5          1HB       GLN   5  24.490  20.637  21.921
   31   1HG   GLN   5          2HG       GLN   5  24.450  19.380  23.896
   32   2HG   GLN   5          1HG       GLN   5  24.737  20.974  24.587
   33   1HE2  GLN   5          1HE2      GLN   5  22.433  22.179  24.916
   34   2HE2  GLN   5          2HE2      GLN   5  21.273  21.233  25.714
   35    HA   PRO   6           HA       PRO   6  25.722  25.385  20.321
   36   1HB   PRO   6          2HB       PRO   6  28.479  24.744  20.767
   37   2HB   PRO   6          1HB       PRO   6  27.602  26.142  21.328
   38   1HG   PRO   6          2HG       PRO   6  28.424  23.768  22.850
   39   2HG   PRO   6          1HG       PRO   6  27.787  25.281  23.471
   40   1HD   PRO   6          2HD       PRO   6  26.390  22.799  23.364
   41   2HD   PRO   6          1HD       PRO   6  25.669  24.393  23.695
   42    H    TRP   7           H        TRP   7  26.559  22.148  20.369
   43    HA   TRP   7           HA       TRP   7  27.257  22.111  17.464
   44   1HB   TRP   7          2HB       TRP   7  28.976  20.597  17.903
   45   2HB   TRP   7          1HB       TRP   7  29.065  21.515  19.375
   46    HD1  TRP   7           HD1      TRP   7  28.430  18.097  18.055
   47    HE1  TRP   7           HE1      TRP   7  27.917  16.591  20.012
   48    HE3  TRP   7           HE3      TRP   7  27.664  21.498  21.525
   49    HZ2  TRP   7           HZ2      TRP   7  27.178  16.752  22.816
   50    HZ3  TRP   7           HZ3      TRP   7  27.057  20.902  23.894
   51    HH2  TRP   7           HH2      TRP   7  26.811  18.521  24.506
   52    H    CY3   8           H        CYS   8  24.760  21.640  19.306
   53    HA   CY3   8           HA       CYS   8  24.282  18.922  19.002
   54   1HB   CY3   8          1HB       CYS   8  21.784  20.573  18.860
   55   2HB   CY3   8          2HB       CYS   8  22.844  21.115  20.109
   56   1HN1  CY3   8          1HN       CYS   8  24.900  20.442  16.317
   57   2HN1  CY3   8          2HN       CYS   8  23.668  19.939  15.254
  Start of MODEL    8
    1   1H    GLY   1          1H        GLY   1  19.122  15.761  24.277
    2   2H    GLY   1          2H        GLY   1  18.154  16.640  25.339
    3   3H    GLY   1          3H        GLY   1  19.305  17.407  24.397
    4   1HA   GLY   1          2HA       GLY   1  17.647  16.050  22.603
    5   2HA   GLY   1          1HA       GLY   1  16.631  17.012  23.699
    6    H    CYS   2           H        CYS   2  17.187  17.782  20.862
    7    HA   CYS   2           HA       CYS   2  18.635  20.302  21.424
    8   1HB   CYS   2          2HB       CYS   2  18.966  18.397  19.121
    9   2HB   CYS   2          1HB       CYS   2  19.509  20.033  19.009
   10    HA   HYP   3           HA       HYP   3  19.282  21.999  19.435
   11   1HB   HYP   3          1HB       HYP   3  18.949  23.927  18.323
   12   2HB   HYP   3          2HB       HYP   3  18.301  24.651  19.779
   13   1HD   HYP   3          1HD       HYP   3  16.020  21.829  17.842
   14   2HD   HYP   3          2HD       HYP   3  15.255  22.404  19.331
   15    HOD  HYP   3           HOD      HYP   3  16.108  23.698  16.717
   16    HG   HYP   3           HG       HYP   3  16.139  24.568  18.900
   17    H    DTR   4           HN       DTR   4  20.219  23.869  20.891
   18    HA   DTR   4           HA       DTR   4  19.410  23.273  23.714
   19   1HB   DTR   4          1HB       DTR   4  20.425  25.688  24.094
   20   2HB   DTR   4          2HB       DTR   4  18.833  25.536  23.434
   21    HD1  DTR   4           HD1      DTR   4  18.441  26.568  21.061
   22    HE1  DTR   4           HE1      DTR   4  20.020  27.684  19.465
   23    HZ2  DTR   4           HZ2      DTR   4  22.911  28.144  19.154
   24    HH2  DTR   4           HH2      DTR   4  24.992  27.580  20.373
   25    HZ3  DTR   4           HZ3      DTR   4  24.876  26.271  22.480
   26    HE3  DTR   4           HE3      DTR   4  22.654  25.520  23.340
   27    H    GLN   5           H        GLN   5  21.618  22.528  21.507
   28    HA   GLN   5           HA       GLN   5  23.821  22.375  23.488
   29   1HB   GLN   5          2HB       GLN   5  22.627  20.326  21.670
   30   2HB   GLN   5          1HB       GLN   5  24.373  20.330  21.679
   31   1HG   GLN   5          2HG       GLN   5  23.610  18.757  23.329
   32   2HG   GLN   5          1HG       GLN   5  24.306  20.081  24.206
   33   1HE2  GLN   5          1HE2      GLN   5  21.085  19.943  22.665
   34   2HE2  GLN   5          2HE2      GLN   5  20.210  20.150  24.089
   35    HA   PRO   6           HA       PRO   6  25.895  25.148  20.925
   36   1HB   PRO   6          2HB       PRO   6  28.583  24.257  21.381
   37   2HB   PRO   6          1HB       PRO   6  27.696  25.497  22.233
   38   1HG   PRO   6          2HG       PRO   6  28.295  22.752  23.131
   39   2HG   PRO   6          1HG       PRO   6  27.770  24.131  24.082
   40   1HD   PRO   6          2HD       PRO   6  26.139  21.932  23.388
   41   2HD   PRO   6          1HD       PRO   6  25.559  23.487  23.988
   42    H    TRP   7           H        TRP   7  26.777  21.923  20.345
   43    HA   TRP   7           HA       TRP   7  27.726  22.511  17.586
   44   1HB   TRP   7          2HB       TRP   7  29.200  20.742  17.775
   45   2HB   TRP   7          1HB       TRP   7  29.203  21.276  19.440
   46    HD1  TRP   7           HD1      TRP   7  28.553  18.357  17.304
   47    HE1  TRP   7           HE1      TRP   7  27.560  16.502  18.735
   48    HE3  TRP   7           HE3      TRP   7  27.418  20.906  21.373
   49    HZ2  TRP   7           HZ2      TRP   7  26.432  16.088  21.319
   50    HZ3  TRP   7           HZ3      TRP   7  26.403  19.823  23.382
   51    HH2  TRP   7           HH2      TRP   7  25.884  17.411  23.334
   52    H    CY3   8           H        CYS   8  25.000  21.693  19.124
   53    HA   CY3   8           HA       CYS   8  24.477  19.350  17.653
   54   1HB   CY3   8          1HB       CYS   8  22.055  20.914  18.434
   55   2HB   CY3   8          2HB       CYS   8  23.193  20.600  19.718
   56   1HN1  CY3   8          1HN       CYS   8  24.827  19.949  15.346
   57   2HN1  CY3   8          2HN       CYS   8  23.848  21.085  14.499
  Start of MODEL    9
    1   1H    GLY   1          1H        GLY   1  19.244  16.153  22.095
    2   2H    GLY   1          2H        GLY   1  18.014  15.027  22.034
    3   3H    GLY   1          3H        GLY   1  18.926  15.151  23.415
    4   1HA   GLY   1          2HA       GLY   1  16.549  16.529  22.801
    5   2HA   GLY   1          1HA       GLY   1  17.515  16.647  24.267
    6    H    CYS   2           H        CYS   2  17.145  17.985  20.984
    7    HA   CYS   2           HA       CYS   2  18.484  20.454  21.910
    8   1HB   CYS   2          2HB       CYS   2  18.959  18.810  19.399
    9   2HB   CYS   2          1HB       CYS   2  19.386  20.478  19.426
   10    HA   HYP   3           HA       HYP   3  18.759  22.376  19.549
   11   1HB   HYP   3          1HB       HYP   3  18.055  24.306  18.665
   12   2HB   HYP   3          2HB       HYP   3  17.420  24.842  20.261
   13   1HD   HYP   3          1HD       HYP   3  15.215  21.714  18.729
   14   2HD   HYP   3          2HD       HYP   3  14.832  22.361  20.312
   15    HOD  HYP   3           HOD      HYP   3  16.013  24.621  17.340
   16    HG   HYP   3           HG       HYP   3  15.271  24.522  19.380
   17    H    DTR   4           HN       DTR   4  19.993  24.029  20.874
   18    HA   DTR   4           HA       DTR   4  19.550  23.508  23.797
   19   1HB   DTR   4          1HB       DTR   4  20.596  25.859  24.082
   20   2HB   DTR   4          2HB       DTR   4  18.979  25.774  23.467
   21    HD1  DTR   4           HD1      DTR   4  18.550  26.783  21.081
   22    HE1  DTR   4           HE1      DTR   4  20.127  27.908  19.467
   23    HZ2  DTR   4           HZ2      DTR   4  23.022  28.354  19.127
   24    HH2  DTR   4           HH2      DTR   4  25.113  27.780  20.298
   25    HZ3  DTR   4           HZ3      DTR   4  25.019  26.464  22.405
   26    HE3  DTR   4           HE3      DTR   4  22.806  25.713  23.298
   27    H    GLN   5           H        GLN   5  21.649  22.619  21.453
   28    HA   GLN   5           HA       GLN   5  23.920  22.634  23.397
   29   1HB   GLN   5          2HB       GLN   5  22.678  20.420  21.826
   30   2HB   GLN   5          1HB       GLN   5  24.391  20.436  21.743
   31   1HG   GLN   5          2HG       GLN   5  23.823  19.032  23.607
   32   2HG   GLN   5          1HG       GLN   5  24.455  20.510  24.310
   33   1HE2  GLN   5          1HE2      GLN   5  21.187  19.587  23.055
   34   2HE2  GLN   5          2HE2      GLN   5  20.364  20.032  24.472
   35    HA   PRO   6           HA       PRO   6  25.682  25.300  20.526
   36   1HB   PRO   6          2HB       PRO   6  28.451  24.627  20.939
   37   2HB   PRO   6          1HB       PRO   6  27.523  25.898  21.718
   38   1HG   PRO   6          2HG       PRO   6  28.331  23.321  22.863
   39   2HG   PRO   6          1HG       PRO   6  27.736  24.729  23.684
   40   1HD   PRO   6          2HD       PRO   6  26.259  22.356  23.270
   41   2HD   PRO   6          1HD       PRO   6  25.582  23.910  23.742
   42    H    TRP   7           H        TRP   7  27.194  22.269  20.412
   43    HA   TRP   7           HA       TRP   7  27.911  22.432  17.565
   44   1HB   TRP   7          2HB       TRP   7  29.521  20.822  18.059
   45   2HB   TRP   7          1HB       TRP   7  29.391  21.549  19.658
   46    HD1  TRP   7           HD1      TRP   7  29.014  18.384  17.795
   47    HE1  TRP   7           HE1      TRP   7  28.072  16.615  19.360
   48    HE3  TRP   7           HE3      TRP   7  27.575  21.235  21.621
   49    HZ2  TRP   7           HZ2      TRP   7  26.844  16.350  21.916
   50    HZ3  TRP   7           HZ3      TRP   7  26.535  20.260  23.667
   51    HH2  TRP   7           HH2      TRP   7  26.166  17.817  23.793
   52    H    CY3   8           H        CYS   8  25.219  21.534  19.245
   53    HA   CY3   8           HA       CYS   8  24.756  18.986  18.265
   54   1HB   CY3   8          1HB       CYS   8  22.356  20.843  18.208
   55   2HB   CY3   8          2HB       CYS   8  23.193  20.703  19.724
   56   1HN1  CY3   8          1HN       CYS   8  23.637  22.045  16.790
   57   2HN1  CY3   8          2HN       CYS   8  23.628  21.500  15.165
  Start of MODEL   10
    1   1H    GLY   1          1H        GLY   1  19.469  16.681  23.597
    2   2H    GLY   1          2H        GLY   1  18.224  15.537  23.907
    3   3H    GLY   1          3H        GLY   1  18.710  16.605  25.102
    4   1HA   GLY   1          2HA       GLY   1  16.707  17.027  23.214
    5   2HA   GLY   1          1HA       GLY   1  17.310  18.154  24.458
    6    H    CYS   2           H        CYS   2  16.648  18.444  21.413
    7    HA   CYS   2           HA       CYS   2  18.963  20.141  20.843
    8   1HB   CYS   2          2HB       CYS   2  18.236  17.691  19.305
    9   2HB   CYS   2          1HB       CYS   2  18.585  19.107  18.376
   10    HA   HYP   3           HA       HYP   3  19.294  21.797  19.384
   11   1HB   HYP   3          1HB       HYP   3  18.910  23.736  18.216
   12   2HB   HYP   3          2HB       HYP   3  18.670  24.508  19.752
   13   1HD   HYP   3          1HD       HYP   3  15.807  22.054  18.076
   14   2HD   HYP   3          2HD       HYP   3  15.312  22.525  19.732
   15    HOD  HYP   3           HOD      HYP   3  15.834  24.596  17.320
   16    HG   HYP   3           HG       HYP   3  16.341  24.636  19.451
   17    H    DTR   4           HN       DTR   4  20.207  23.790  20.986
   18    HA   DTR   4           HA       DTR   4  19.462  22.912  23.764
   19   1HB   DTR   4          1HB       DTR   4  20.317  25.353  24.329
   20   2HB   DTR   4          2HB       DTR   4  18.762  25.202  23.575
   21    HD1  DTR   4           HD1      DTR   4  18.461  26.246  21.182
   22    HE1  DTR   4           HE1      DTR   4  20.117  27.465  19.713
   23    HZ2  DTR   4           HZ2      DTR   4  23.000  28.005  19.588
   24    HH2  DTR   4           HH2      DTR   4  25.018  27.544  20.952
   25    HZ3  DTR   4           HZ3      DTR   4  24.826  26.189  23.014
   26    HE3  DTR   4           HE3      DTR   4  22.575  25.360  23.751
   27    H    GLN   5           H        GLN   5  21.687  22.466  21.508
   28    HA   GLN   5           HA       GLN   5  23.890  22.327  23.510
   29   1HB   GLN   5          2HB       GLN   5  24.097  20.398  21.237
   30   2HB   GLN   5          1HB       GLN   5  24.340  20.189  22.953
   31   1HG   GLN   5          2HG       GLN   5  21.547  20.213  21.812
   32   2HG   GLN   5          1HG       GLN   5  22.496  18.790  22.066
   33   1HE2  GLN   5          1HE2      GLN   5  23.287  18.401  24.384
   34   2HE2  GLN   5          2HE2      GLN   5  22.322  18.998  25.629
   35    HA   PRO   6           HA       PRO   6  25.859  25.219  20.884
   36   1HB   PRO   6          2HB       PRO   6  28.565  24.506  21.570
   37   2HB   PRO   6          1HB       PRO   6  27.579  25.792  22.229
   38   1HG   PRO   6          2HG       PRO   6  28.243  23.205  23.455
   39   2HG   PRO   6          1HG       PRO   6  27.551  24.624  24.217
   40   1HD   PRO   6          2HD       PRO   6  26.143  22.246  23.593
   41   2HD   PRO   6          1HD       PRO   6  25.413  23.769  24.045
   42    H    TRP   7           H        TRP   7  26.325  22.019  20.267
   43    HA   TRP   7           HA       TRP   7  27.593  22.638  17.598
   44   1HB   TRP   7          2HB       TRP   7  29.112  20.871  17.838
   45   2HB   TRP   7          1HB       TRP   7  29.088  21.452  19.501
   46    HD1  TRP   7           HD1      TRP   7  28.427  18.461  17.414
   47    HE1  TRP   7           HE1      TRP   7  27.400  16.651  18.887
   48    HE3  TRP   7           HE3      TRP   7  27.390  21.195  21.370
   49    HZ2  TRP   7           HZ2      TRP   7  26.253  16.384  21.569
   50    HZ3  TRP   7           HZ3      TRP   7  26.397  20.209  23.463
   51    HH2  TRP   7           HH2      TRP   7  25.769  17.814  23.529
   52    H    CY3   8           H        CYS   8  24.827  21.794  19.035
   53    HA   CY3   8           HA       CYS   8  24.328  19.346  17.888
   54   1HB   CY3   8          1HB       CYS   8  22.193  21.507  18.333
   55   2HB   CY3   8          2HB       CYS   8  22.702  20.297  19.538
   56   1HN1  CY3   8          1HN       CYS   8  24.931  19.251  15.619
   57   2HN1  CY3   8          2HN       CYS   8  24.132  20.083  14.367
  Start of MODEL   11
    1   1H    GLY   1          1H        GLY   1  19.366  15.752  23.589
    2   2H    GLY   1          2H        GLY   1  18.599  16.362  24.977
    3   3H    GLY   1          3H        GLY   1  19.501  17.370  23.933
    4   1HA   GLY   1          2HA       GLY   1  17.575  16.152  22.366
    5   2HA   GLY   1          1HA       GLY   1  16.779  16.900  23.784
    6    H    CYS   2           H        CYS   2  17.253  17.822  20.828
    7    HA   CYS   2           HA       CYS   2  18.351  20.464  21.598
    8   1HB   CYS   2          2HB       CYS   2  18.960  18.692  19.228
    9   2HB   CYS   2          1HB       CYS   2  19.309  20.390  19.137
   10    HA   HYP   3           HA       HYP   3  18.870  22.274  19.386
   11   1HB   HYP   3          1HB       HYP   3  18.329  24.282  18.561
   12   2HB   HYP   3          2HB       HYP   3  17.523  24.755  20.034
   13   1HD   HYP   3          1HD       HYP   3  15.496  21.733  18.125
   14   2HD   HYP   3          2HD       HYP   3  14.860  22.354  19.653
   15    HOD  HYP   3           HOD      HYP   3  15.761  24.169  16.808
   16    HG   HYP   3           HG       HYP   3  15.501  24.525  18.879
   17    H    DTR   4           HN       DTR   4  20.132  23.696  20.854
   18    HA   DTR   4           HA       DTR   4  19.461  23.121  23.721
   19   1HB   DTR   4          1HB       DTR   4  20.427  25.469  24.212
   20   2HB   DTR   4          2HB       DTR   4  18.866  25.408  23.426
   21    HD1  DTR   4           HD1      DTR   4  18.689  26.539  21.075
   22    HE1  DTR   4           HE1      DTR   4  20.413  27.732  19.678
   23    HZ2  DTR   4           HZ2      DTR   4  23.306  28.198  19.624
   24    HH2  DTR   4           HH2      DTR   4  25.268  27.557  20.962
   25    HZ3  DTR   4           HZ3      DTR   4  25.016  26.144  22.983
   26    HE3  DTR   4           HE3      DTR   4  22.742  25.372  23.621
   27    H    GLN   5           H        GLN   5  21.729  22.504  21.440
   28    HA   GLN   5           HA       GLN   5  23.924  22.399  23.458
   29   1HB   GLN   5          2HB       GLN   5  22.724  20.293  21.718
   30   2HB   GLN   5          1HB       GLN   5  24.464  20.303  21.680
   31   1HG   GLN   5          2HG       GLN   5  23.482  18.755  23.395
   32   2HG   GLN   5          1HG       GLN   5  24.565  19.910  24.104
   33   1HE2  GLN   5          1HE2      GLN   5  23.717  21.062  25.885
   34   2HE2  GLN   5          2HE2      GLN   5  22.062  21.191  26.223
   35    HA   PRO   6           HA       PRO   6  25.825  25.207  20.847
   36   1HB   PRO   6          2HB       PRO   6  28.576  24.394  21.164
   37   2HB   PRO   6          1HB       PRO   6  27.710  25.601  22.080
   38   1HG   PRO   6          2HG       PRO   6  28.428  22.875  22.916
   39   2HG   PRO   6          1HG       PRO   6  27.906  24.228  23.912
   40   1HD   PRO   6          2HD       PRO   6  26.313  21.966  23.267
   41   2HD   PRO   6          1HD       PRO   6  25.712  23.508  23.921
   42    H    TRP   7           H        TRP   7  27.148  22.119  20.407
   43    HA   TRP   7           HA       TRP   7  27.856  22.550  17.565
   44   1HB   TRP   7          2HB       TRP   7  29.377  20.819  17.845
   45   2HB   TRP   7          1HB       TRP   7  29.333  21.398  19.521
   46    HD1  TRP   7           HD1      TRP   7  28.778  18.420  17.404
   47    HE1  TRP   7           HE1      TRP   7  27.799  16.567  18.857
   48    HE3  TRP   7           HE3      TRP   7  27.574  20.996  21.490
   49    HZ2  TRP   7           HZ2      TRP   7  26.704  16.130  21.460
   50    HZ3  TRP   7           HZ3      TRP   7  26.585  19.893  23.491
   51    HH2  TRP   7           HH2      TRP   7  26.120  17.480  23.454
   52    H    CY3   8           H        CYS   8  25.224  21.559  19.283
   53    HA   CY3   8           HA       CYS   8  24.570  19.177  17.984
   54   1HB   CY3   8          1HB       CYS   8  22.187  20.967  18.244
   55   2HB   CY3   8          2HB       CYS   8  23.142  20.856  19.725
   56   1HN1  CY3   8          1HN       CYS   8  24.077  22.556  16.968
   57   2HN1  CY3   8          2HN       CYS   8  23.720  22.224  15.353
  Start of MODEL   12
    1   1H    GLY   1          1H        GLY   1  18.276  17.705  24.281
    2   2H    GLY   1          2H        GLY   1  18.449  16.011  24.365
    3   3H    GLY   1          3H        GLY   1  16.918  16.726  24.471
    4   1HA   GLY   1          2HA       GLY   1  18.267  15.885  22.124
    5   2HA   GLY   1          1HA       GLY   1  16.670  16.684  22.276
    6    H    CYS   2           H        CYS   2  17.388  17.848  20.282
    7    HA   CYS   2           HA       CYS   2  19.116  20.203  20.916
    8   1HB   CYS   2          2HB       CYS   2  18.591  18.943  18.194
    9   2HB   CYS   2          1HB       CYS   2  19.660  20.238  18.517
   10    HA   HYP   3           HA       HYP   3  19.384  22.276  19.541
   11   1HB   HYP   3          1HB       HYP   3  18.896  24.387  18.837
   12   2HB   HYP   3          2HB       HYP   3  18.231  24.769  20.407
   13   1HD   HYP   3          1HD       HYP   3  15.865  22.165  18.276
   14   2HD   HYP   3          2HD       HYP   3  15.379  22.544  19.927
   15    HOD  HYP   3           HOD      HYP   3  15.907  24.402  17.346
   16    HG   HYP   3           HG       HYP   3  16.097  24.773  19.514
   17    H    DTR   4           HN       DTR   4  20.169  24.090  21.288
   18    HA   DTR   4           HA       DTR   4  19.697  22.915  24.006
   19   1HB   DTR   4          1HB       DTR   4  20.380  25.354  24.764
   20   2HB   DTR   4          2HB       DTR   4  18.772  25.065  24.143
   21    HD1  DTR   4           HD1      DTR   4  18.036  26.467  22.054
   22    HE1  DTR   4           HE1      DTR   4  19.328  28.034  20.572
   23    HZ2  DTR   4           HZ2      DTR   4  22.104  28.872  20.081
   24    HH2  DTR   4           HH2      DTR   4  24.353  28.377  20.951
   25    HZ3  DTR   4           HZ3      DTR   4  24.616  26.725  22.796
   26    HE3  DTR   4           HE3      DTR   4  22.610  25.601  23.729
   27    H    GLN   5           H        GLN   5  21.931  22.565  21.854
   28    HA   GLN   5           HA       GLN   5  24.232  22.958  23.701
   29   1HB   GLN   5          2HB       GLN   5  23.120  20.436  22.616
   30   2HB   GLN   5          1HB       GLN   5  24.774  20.641  22.078
   31   1HG   GLN   5          2HG       GLN   5  24.991  19.469  24.113
   32   2HG   GLN   5          1HG       GLN   5  25.364  21.091  24.606
   33   1HE2  GLN   5          1HE2      GLN   5  23.345  22.347  25.541
   34   2HE2  GLN   5          2HE2      GLN   5  22.256  21.406  26.447
   35    HA   PRO   6           HA       PRO   6  25.611  25.376  20.455
   36   1HB   PRO   6          2HB       PRO   6  28.473  25.038  20.701
   37   2HB   PRO   6          1HB       PRO   6  27.467  26.250  21.484
   38   1HG   PRO   6          2HG       PRO   6  28.636  23.798  22.650
   39   2HG   PRO   6          1HG       PRO   6  28.011  25.208  23.489
   40   1HD   PRO   6          2HD       PRO   6  26.709  22.676  23.306
   41   2HD   PRO   6          1HD       PRO   6  25.959  24.188  23.818
   42    H    TRP   7           H        TRP   7  26.343  22.185  20.124
   43    HA   TRP   7           HA       TRP   7  26.980  22.574  17.192
   44   1HB   TRP   7          2HB       TRP   7  28.717  20.997  17.300
   45   2HB   TRP   7          1HB       TRP   7  28.967  21.824  18.830
   46    HD1  TRP   7           HD1      TRP   7  28.240  18.508  17.334
   47    HE1  TRP   7           HE1      TRP   7  27.965  16.842  19.196
   48    HE3  TRP   7           HE3      TRP   7  27.776  21.603  21.164
   49    HZ2  TRP   7           HZ2      TRP   7  27.504  16.791  22.039
   50    HZ3  TRP   7           HZ3      TRP   7  27.427  20.781  23.509
   51    HH2  TRP   7           HH2      TRP   7  27.262  18.371  23.911
   52    H    CY3   8           H        CYS   8  24.888  21.502  19.383
   53    HA   CY3   8           HA       CYS   8  24.269  19.002  18.936
   54   1HB   CY3   8          1HB       CYS   8  21.857  20.839  18.827
   55   2HB   CY3   8          2HB       CYS   8  22.953  21.115  20.111
   56   1HN1  CY3   8          1HN       CYS   8  24.405  18.067  16.840
   57   2HN1  CY3   8          2HN       CYS   8  23.450  18.463  15.500
  Start of MODEL   13
    1   1H    GLY   1          1H        GLY   1  19.388  16.356  23.090
    2   2H    GLY   1          2H        GLY   1  18.313  15.086  22.861
    3   3H    GLY   1          3H        GLY   1  18.628  15.630  24.417
    4   1HA   GLY   1          2HA       GLY   1  16.643  16.486  22.621
    5   2HA   GLY   1          1HA       GLY   1  16.967  17.078  24.293
    6    H    CYS   2           H        CYS   2  17.004  18.011  21.019
    7    HA   CYS   2           HA       CYS   2  18.589  20.395  21.679
    8   1HB   CYS   2          2HB       CYS   2  18.986  18.468  19.374
    9   2HB   CYS   2          1HB       CYS   2  19.481  20.131  19.222
   10    HA   HYP   3           HA       HYP   3  19.097  22.162  19.455
   11   1HB   HYP   3          1HB       HYP   3  18.544  24.100  18.412
   12   2HB   HYP   3          2HB       HYP   3  17.962  24.764  19.922
   13   1HD   HYP   3          1HD       HYP   3  15.629  21.779  18.268
   14   2HD   HYP   3          2HD       HYP   3  15.085  22.384  19.826
   15    HOD  HYP   3           HOD      HYP   3  15.704  24.428  17.103
   16    HG   HYP   3           HG       HYP   3  15.758  24.561  19.185
   17    H    DTR   4           HN       DTR   4  20.181  23.967  20.898
   18    HA   DTR   4           HA       DTR   4  19.518  23.317  23.753
   19   1HB   DTR   4          1HB       DTR   4  20.561  25.743  24.112
   20   2HB   DTR   4          2HB       DTR   4  18.892  25.564  23.622
   21    HD1  DTR   4           HD1      DTR   4  18.223  26.649  21.337
   22    HE1  DTR   4           HE1      DTR   4  19.616  27.867  19.616
   23    HZ2  DTR   4           HZ2      DTR   4  22.465  28.396  19.040
   24    HH2  DTR   4           HH2      DTR   4  24.680  27.838  20.054
   25    HZ3  DTR   4           HZ3      DTR   4  24.789  26.461  22.111
   26    HE3  DTR   4           HE3      DTR   4  22.673  25.642  23.146
   27    H    GLN   5           H        GLN   5  21.649  22.534  21.510
   28    HA   GLN   5           HA       GLN   5  23.920  22.506  23.441
   29   1HB   GLN   5          2HB       GLN   5  22.708  20.363  21.766
   30   2HB   GLN   5          1HB       GLN   5  24.442  20.415  21.661
   31   1HG   GLN   5          2HG       GLN   5  23.977  18.926  23.465
   32   2HG   GLN   5          1HG       GLN   5  24.495  20.401  24.252
   33   1HE2  GLN   5          1HE2      GLN   5  21.372  19.267  22.866
   34   2HE2  GLN   5          2HE2      GLN   5  20.444  19.636  24.232
   35    HA   PRO   6           HA       PRO   6  25.726  25.254  20.681
   36   1HB   PRO   6          2HB       PRO   6  28.484  24.673  21.244
   37   2HB   PRO   6          1HB       PRO   6  27.467  25.860  22.020
   38   1HG   PRO   6          2HG       PRO   6  28.322  23.240  23.063
   39   2HG   PRO   6          1HG       PRO   6  27.644  24.608  23.940
   40   1HD   PRO   6          2HD       PRO   6  26.270  22.218  23.337
   41   2HD   PRO   6          1HD       PRO   6  25.542  23.728  23.883
   42    H    TRP   7           H        TRP   7  26.754  22.082  20.317
   43    HA   TRP   7           HA       TRP   7  27.699  22.572  17.539
   44   1HB   TRP   7          2HB       TRP   7  29.337  20.970  17.855
   45   2HB   TRP   7          1HB       TRP   7  29.258  21.619  19.483
   46    HD1  TRP   7           HD1      TRP   7  28.898  18.512  17.527
   47    HE1  TRP   7           HE1      TRP   7  28.103  16.684  19.097
   48    HE3  TRP   7           HE3      TRP   7  27.518  21.217  21.481
   49    HZ2  TRP   7           HZ2      TRP   7  26.994  16.321  21.693
   50    HZ3  TRP   7           HZ3      TRP   7  26.601  20.152  23.555
   51    HH2  TRP   7           HH2      TRP   7  26.337  17.699  23.640
   52    H    CY3   8           H        CYS   8  25.090  21.577  19.200
   53    HA   CY3   8           HA       CYS   8  24.654  19.099  18.040
   54   1HB   CY3   8          1HB       CYS   8  22.166  20.763  18.284
   55   2HB   CY3   8          2HB       CYS   8  23.131  20.687  19.715
   56   1HN1  CY3   8          1HN       CYS   8  23.934  18.598  15.821
   57   2HN1  CY3   8          2HN       CYS   8  23.576  19.796  14.661
  Start of MODEL   14
    1   1H    GLY   1          1H        GLY   1  15.860  16.630  24.656
    2   2H    GLY   1          2H        GLY   1  17.249  17.575  24.753
    3   3H    GLY   1          3H        GLY   1  17.395  15.891  24.884
    4   1HA   GLY   1          2HA       GLY   1  17.683  15.782  22.671
    5   2HA   GLY   1          1HA       GLY   1  16.065  16.530  22.501
    6    H    CYS   2           H        CYS   2  17.066  17.798  20.677
    7    HA   CYS   2           HA       CYS   2  18.455  20.180  21.737
    8   1HB   CYS   2          2HB       CYS   2  19.383  18.278  19.656
    9   2HB   CYS   2          1HB       CYS   2  19.423  19.929  19.132
   10    HA   HYP   3           HA       HYP   3  19.370  21.948  19.659
   11   1HB   HYP   3          1HB       HYP   3  19.109  23.921  18.650
   12   2HB   HYP   3          2HB       HYP   3  18.426  24.601  20.119
   13   1HD   HYP   3          1HD       HYP   3  16.169  21.890  17.975
   14   2HD   HYP   3          2HD       HYP   3  15.358  22.411  19.469
   15    HOD  HYP   3           HOD      HYP   3  16.291  23.859  16.953
   16    HG   HYP   3           HG       HYP   3  16.284  24.589  19.173
   17    H    DTR   4           HN       DTR   4  20.442  23.589  21.128
   18    HA   DTR   4           HA       DTR   4  19.750  22.888  23.958
   19   1HB   DTR   4          1HB       DTR   4  20.582  25.323  24.507
   20   2HB   DTR   4          2HB       DTR   4  18.989  25.151  23.781
   21    HD1  DTR   4           HD1      DTR   4  18.549  26.420  21.542
   22    HE1  DTR   4           HE1      DTR   4  20.117  27.756  20.093
   23    HZ2  DTR   4           HZ2      DTR   4  22.947  28.361  19.806
   24    HH2  DTR   4           HH2      DTR   4  25.051  27.778  20.962
   25    HZ3  DTR   4           HZ3      DTR   4  25.047  26.260  22.923
   26    HE3  DTR   4           HE3      DTR   4  22.883  25.349  23.702
   27    H    GLN   5           H        GLN   5  21.971  22.526  21.586
   28    HA   GLN   5           HA       GLN   5  24.266  22.546  23.501
   29   1HB   GLN   5          2HB       GLN   5  23.147  20.359  21.794
   30   2HB   GLN   5          1HB       GLN   5  24.885  20.487  21.746
   31   1HG   GLN   5          2HG       GLN   5  24.245  18.927  23.535
   32   2HG   GLN   5          1HG       GLN   5  24.936  20.342  24.276
   33   1HE2  GLN   5          1HE2      GLN   5  21.645  19.672  23.038
   34   2HE2  GLN   5          2HE2      GLN   5  20.838  20.048  24.486
   35    HA   PRO   6           HA       PRO   6  25.633  25.433  20.574
   36   1HB   PRO   6          2HB       PRO   6  28.464  25.301  21.096
   37   2HB   PRO   6          1HB       PRO   6  27.267  26.338  21.869
   38   1HG   PRO   6          2HG       PRO   6  28.537  23.880  22.966
   39   2HG   PRO   6          1HG       PRO   6  27.750  25.175  23.828
   40   1HD   PRO   6          2HD       PRO   6  26.641  22.623  23.366
   41   2HD   PRO   6          1HD       PRO   6  25.735  24.060  23.873
   42    H    TRP   7           H        TRP   7  26.496  22.319  20.029
   43    HA   TRP   7           HA       TRP   7  27.487  22.997  17.285
   44   1HB   TRP   7          2HB       TRP   7  29.283  21.537  17.478
   45   2HB   TRP   7          1HB       TRP   7  29.274  22.213  19.083
   46    HD1  TRP   7           HD1      TRP   7  29.021  19.049  17.234
   47    HE1  TRP   7           HE1      TRP   7  28.527  17.182  18.875
   48    HE3  TRP   7           HE3      TRP   7  27.712  21.741  21.195
   49    HZ2  TRP   7           HZ2      TRP   7  27.616  16.815  21.582
   50    HZ3  TRP   7           HZ3      TRP   7  27.023  20.647  23.338
   51    HH2  TRP   7           HH2      TRP   7  26.973  18.196  23.515
   52    H    CY3   8           H        CYS   8  25.131  21.696  19.028
   53    HA   CY3   8           HA       CYS   8  24.784  19.179  18.152
   54   1HB   CY3   8          1HB       CYS   8  22.193  20.708  18.222
   55   2HB   CY3   8          2HB       CYS   8  23.239  21.020  19.559
   56   1HN1  CY3   8          1HN       CYS   8  25.515  19.315  15.752
   57   2HN1  CY3   8          2HN       CYS   8  24.341  19.576  14.548
  Start of MODEL   15
    1   1H    GLY   1          1H        GLY   1  18.307  16.329  24.902
    2   2H    GLY   1          2H        GLY   1  16.693  16.815  24.715
    3   3H    GLY   1          3H        GLY   1  17.935  17.936  24.573
    4   1HA   GLY   1          2HA       GLY   1  18.456  15.969  22.686
    5   2HA   GLY   1          1HA       GLY   1  16.754  16.463  22.531
    6    H    CYS   2           H        CYS   2  17.247  17.743  20.570
    7    HA   CYS   2           HA       CYS   2  18.840  20.198  21.074
    8   1HB   CYS   2          2HB       CYS   2  18.472  18.575  18.547
    9   2HB   CYS   2          1HB       CYS   2  19.056  20.215  18.512
   10    HA   HYP   3           HA       HYP   3  19.009  22.269  19.458
   11   1HB   HYP   3          1HB       HYP   3  18.551  24.481  19.045
   12   2HB   HYP   3          2HB       HYP   3  17.672  24.643  20.553
   13   1HD   HYP   3          1HD       HYP   3  15.551  22.001  18.312
   14   2HD   HYP   3          2HD       HYP   3  15.037  22.502  19.915
   15    HOD  HYP   3           HOD      HYP   3  16.233  23.404  17.080
   16    HG   HYP   3           HG       HYP   3  15.735  24.704  19.217
   17    H    DTR   4           HN       DTR   4  20.077  23.875  21.143
   18    HA   DTR   4           HA       DTR   4  19.679  22.631  23.848
   19   1HB   DTR   4          1HB       DTR   4  20.429  24.892  24.770
   20   2HB   DTR   4          2HB       DTR   4  18.825  24.827  24.057
   21    HD1  DTR   4           HD1      DTR   4  18.284  26.661  22.297
   22    HE1  DTR   4           HE1      DTR   4  19.767  28.333  21.088
   23    HZ2  DTR   4           HZ2      DTR   4  22.510  28.945  20.678
   24    HH2  DTR   4           HH2      DTR   4  24.751  28.126  21.367
   25    HZ3  DTR   4           HZ3      DTR   4  24.888  26.161  22.876
   26    HE3  DTR   4           HE3      DTR   4  22.805  25.043  23.687
   27    H    GLN   5           H        GLN   5  21.894  22.663  21.414
   28    HA   GLN   5           HA       GLN   5  24.135  22.637  23.392
   29   1HB   GLN   5          2HB       GLN   5  23.895  20.667  21.071
   30   2HB   GLN   5          1HB       GLN   5  25.059  20.642  22.373
   31   1HG   GLN   5          2HG       GLN   5  22.093  20.085  22.646
   32   2HG   GLN   5          1HG       GLN   5  23.400  18.963  22.872
   33   1HE2  GLN   5          1HE2      GLN   5  21.303  19.868  24.826
   34   2HE2  GLN   5          2HE2      GLN   5  22.181  20.471  26.147
   35    HA   PRO   6           HA       PRO   6  26.061  25.410  20.716
   36   1HB   PRO   6          2HB       PRO   6  28.784  24.712  21.125
   37   2HB   PRO   6          1HB       PRO   6  27.869  25.814  22.098
   38   1HG   PRO   6          2HG       PRO   6  28.655  23.042  22.766
   39   2HG   PRO   6          1HG       PRO   6  28.172  24.334  23.851
   40   1HD   PRO   6          2HD       PRO   6  26.546  22.117  23.100
   41   2HD   PRO   6          1HD       PRO   6  25.966  23.603  23.875
   42    H    TRP   7           H        TRP   7  26.717  22.152  20.293
   43    HA   TRP   7           HA       TRP   7  27.541  22.574  17.430
   44   1HB   TRP   7          2HB       TRP   7  28.972  20.750  17.561
   45   2HB   TRP   7          1HB       TRP   7  29.202  21.414  19.183
   46    HD1  TRP   7           HD1      TRP   7  28.070  18.377  17.315
   47    HE1  TRP   7           HE1      TRP   7  27.331  16.638  19.014
   48    HE3  TRP   7           HE3      TRP   7  27.876  21.216  21.375
   49    HZ2  TRP   7           HZ2      TRP   7  26.724  16.417  21.823
   50    HZ3  TRP   7           HZ3      TRP   7  27.245  20.294  23.648
   51    HH2  TRP   7           HH2      TRP   7  26.668  17.903  23.815
   52    H    CY3   8           H        CYS   8  25.043  21.764  19.281
   53    HA   CY3   8           HA       CYS   8  24.053  19.420  18.768
   54   1HB   CY3   8          1HB       CYS   8  21.850  21.127  17.897
   55   2HB   CY3   8          2HB       CYS   8  22.809  22.097  18.982
   56   1HN1  CY3   8          1HN       CYS   8  24.171  21.797  16.123
   57   2HN1  CY3   8          2HN       CYS   8  23.784  20.707  14.901
  Start of MODEL   16
    1   1H    GLY   1          1H        GLY   1  18.185  17.594  24.932
    2   2H    GLY   1          2H        GLY   1  18.427  15.933  24.960
    3   3H    GLY   1          3H        GLY   1  16.880  16.580  25.171
    4   1HA   GLY   1          2HA       GLY   1  18.109  15.875  22.737
    5   2HA   GLY   1          1HA       GLY   1  16.487  16.544  23.005
    6    H    CYS   2           H        CYS   2  17.337  17.673  20.823
    7    HA   CYS   2           HA       CYS   2  18.579  20.258  21.585
    8   1HB   CYS   2          2HB       CYS   2  19.027  18.456  19.185
    9   2HB   CYS   2          1HB       CYS   2  19.351  20.166  19.066
   10    HA   HYP   3           HA       HYP   3  18.819  22.138  19.459
   11   1HB   HYP   3          1HB       HYP   3  17.876  23.961  18.434
   12   2HB   HYP   3          2HB       HYP   3  17.677  24.641  20.015
   13   1HD   HYP   3          1HD       HYP   3  15.311  21.653  18.514
   14   2HD   HYP   3          2HD       HYP   3  14.831  21.885  20.203
   15    HOD  HYP   3           HOD      HYP   3  15.481  23.264  17.481
   16    HG   HYP   3           HG       HYP   3  15.412  24.176  20.147
   17    H    DTR   4           HN       DTR   4  19.917  23.871  20.776
   18    HA   DTR   4           HA       DTR   4  19.490  23.396  23.701
   19   1HB   DTR   4          1HB       DTR   4  20.482  25.722  23.950
   20   2HB   DTR   4          2HB       DTR   4  18.969  25.663  23.137
   21    HD1  DTR   4           HD1      DTR   4  18.865  26.504  20.651
   22    HE1  DTR   4           HE1      DTR   4  20.662  27.554  19.253
   23    HZ2  DTR   4           HZ2      DTR   4  23.599  27.974  19.273
   24    HH2  DTR   4           HH2      DTR   4  25.492  27.478  20.786
   25    HZ3  DTR   4           HZ3      DTR   4  25.116  26.236  22.904
   26    HE3  DTR   4           HE3      DTR   4  22.788  25.540  23.512
   27    H    GLN   5           H        GLN   5  21.711  22.686  21.250
   28    HA   GLN   5           HA       GLN   5  23.844  22.387  23.323
   29   1HB   GLN   5          2HB       GLN   5  22.705  20.449  21.377
   30   2HB   GLN   5          1HB       GLN   5  24.417  20.413  21.440
   31   1HG   GLN   5          2HG       GLN   5  23.614  18.801  23.038
   32   2HG   GLN   5          1HG       GLN   5  24.249  20.130  23.984
   33   1HE2  GLN   5          1HE2      GLN   5  21.064  19.832  22.318
   34   2HE2  GLN   5          2HE2      GLN   5  20.153  20.028  23.730
   35    HA   PRO   6           HA       PRO   6  26.209  25.148  20.983
   36   1HB   PRO   6          2HB       PRO   6  28.807  24.185  21.659
   37   2HB   PRO   6          1HB       PRO   6  27.871  25.419  22.473
   38   1HG   PRO   6          2HG       PRO   6  28.320  22.635  23.293
   39   2HG   PRO   6          1HG       PRO   6  27.786  23.979  24.262
   40   1HD   PRO   6          2HD       PRO   6  26.129  21.867  23.359
   41   2HD   PRO   6          1HD       PRO   6  25.557  23.441  23.985
   42    H    TRP   7           H        TRP   7  26.678  21.912  20.238
   43    HA   TRP   7           HA       TRP   7  27.908  22.575  17.608
   44   1HB   TRP   7          2HB       TRP   7  29.402  20.795  17.817
   45   2HB   TRP   7          1HB       TRP   7  29.352  21.297  19.485
   46    HD1  TRP   7           HD1      TRP   7  28.727  18.429  17.225
   47    HE1  TRP   7           HE1      TRP   7  27.685  16.571  18.559
   48    HE3  TRP   7           HE3      TRP   7  27.492  20.939  21.313
   49    HZ2  TRP   7           HZ2      TRP   7  26.342  16.093  21.092
   50    HZ3  TRP   7           HZ3      TRP   7  26.342  19.816  23.273
   51    HH2  TRP   7           HH2      TRP   7  25.775  17.413  23.121
   52    H    CY3   8           H        CYS   8  25.119  21.891  18.932
   53    HA   CY3   8           HA       CYS   8  24.604  19.482  17.580
   54   1HB   CY3   8          1HB       CYS   8  22.181  21.176  18.045
   55   2HB   CY3   8          2HB       CYS   8  23.139  20.960  19.432
   56   1HN1  CY3   8          1HN       CYS   8  23.988  19.402  15.280
   57   2HN1  CY3   8          2HN       CYS   8  23.622  20.776  14.316
  Start of MODEL   17
    1   1H    GLY   1          1H        GLY   1  18.092  18.673  24.799
    2   2H    GLY   1          2H        GLY   1  18.297  17.066  25.281
    3   3H    GLY   1          3H        GLY   1  16.758  17.767  25.275
    4   1HA   GLY   1          2HA       GLY   1  18.013  16.356  23.197
    5   2HA   GLY   1          1HA       GLY   1  16.452  17.185  23.138
    6    H    CYS   2           H        CYS   2  17.361  17.717  20.847
    7    HA   CYS   2           HA       CYS   2  19.064  20.161  20.997
    8   1HB   CYS   2          2HB       CYS   2  18.720  18.153  18.735
    9   2HB   CYS   2          1HB       CYS   2  19.599  19.658  18.593
   10    HA   HYP   3           HA       HYP   3  19.263  22.019  19.386
   11   1HB   HYP   3          1HB       HYP   3  18.678  24.050  18.543
   12   2HB   HYP   3          2HB       HYP   3  18.058  24.526  20.105
   13   1HD   HYP   3          1HD       HYP   3  15.575  21.725  18.387
   14   2HD   HYP   3          2HD       HYP   3  15.318  22.270  20.040
   15    HOD  HYP   3           HOD      HYP   3  17.233  24.381  17.205
   16    HG   HYP   3           HG       HYP   3  15.894  24.460  19.261
   17    H    DTR   4           HN       DTR   4  20.293  23.647  21.061
   18    HA   DTR   4           HA       DTR   4  19.569  22.719  23.825
   19   1HB   DTR   4          1HB       DTR   4  20.546  25.062  24.474
   20   2HB   DTR   4          2HB       DTR   4  18.944  24.990  23.795
   21    HD1  DTR   4           HD1      DTR   4  18.557  26.153  21.463
   22    HE1  DTR   4           HE1      DTR   4  20.139  27.484  20.020
   23    HZ2  DTR   4           HZ2      DTR   4  23.050  28.132  19.901
   24    HH2  DTR   4           HH2      DTR   4  25.080  27.578  21.173
   25    HZ3  DTR   4           HZ3      DTR   4  24.947  26.080  23.156
   26    HE3  DTR   4           HE3      DTR   4  22.724  25.139  23.826
   27    H    GLN   5           H        GLN   5  21.771  22.284  21.510
   28    HA   GLN   5           HA       GLN   5  24.010  21.975  23.465
   29   1HB   GLN   5          2HB       GLN   5  22.811  20.080  21.488
   30   2HB   GLN   5          1HB       GLN   5  24.553  20.195  21.372
   31   1HG   GLN   5          2HG       GLN   5  24.236  18.428  22.856
   32   2HG   GLN   5          1HG       GLN   5  24.573  19.748  23.961
   33   1HE2  GLN   5          1HE2      GLN   5  22.349  20.986  24.617
   34   2HE2  GLN   5          2HE2      GLN   5  21.051  19.948  24.930
   35    HA   PRO   6           HA       PRO   6  25.646  25.158  21.056
   36   1HB   PRO   6          2HB       PRO   6  28.445  24.556  21.435
   37   2HB   PRO   6          1HB       PRO   6  27.455  25.700  22.304
   38   1HG   PRO   6          2HG       PRO   6  28.381  23.055  23.199
   39   2HG   PRO   6          1HG       PRO   6  27.629  24.320  24.159
   40   1HD   PRO   6          2HD       PRO   6  26.382  21.891  23.341
   41   2HD   PRO   6          1HD       PRO   6  25.575  23.298  24.045
   42    H    TRP   7           H        TRP   7  26.671  22.088  20.193
   43    HA   TRP   7           HA       TRP   7  27.476  22.991  17.465
   44   1HB   TRP   7          2HB       TRP   7  29.221  21.485  17.470
   45   2HB   TRP   7          1HB       TRP   7  29.248  21.950  19.166
   46    HD1  TRP   7           HD1      TRP   7  29.044  19.063  16.932
   47    HE1  TRP   7           HE1      TRP   7  28.474  16.990  18.301
   48    HE3  TRP   7           HE3      TRP   7  27.600  21.186  21.122
   49    HZ2  TRP   7           HZ2      TRP   7  27.535  16.265  20.934
   50    HZ3  TRP   7           HZ3      TRP   7  26.874  19.875  23.146
   51    HH2  TRP   7           HH2      TRP   7  26.834  17.411  23.015
   52    H    CY3   8           H        CYS   8  24.923  21.780  19.000
   53    HA   CY3   8           HA       CYS   8  24.763  19.413  17.401
   54   1HB   CY3   8          1HB       CYS   8  22.418  20.619  18.916
   55   2HB   CY3   8          2HB       CYS   8  23.640  19.568  19.606
   56   1HN1  CY3   8          1HN       CYS   8  25.074  21.584  15.639
   57   2HN1  CY3   8          2HN       CYS   8  23.661  22.002  14.814
  Start of MODEL   18
    1   1H    GLY   1          1H        GLY   1  15.674  16.186  23.394
    2   2H    GLY   1          2H        GLY   1  16.016  17.764  23.848
    3   3H    GLY   1          3H        GLY   1  16.359  16.549  24.937
    4   1HA   GLY   1          2HA       GLY   1  18.392  16.360  24.100
    5   2HA   GLY   1          1HA       GLY   1  17.671  16.001  22.516
    6    H    CYS   2           H        CYS   2  17.621  17.621  20.980
    7    HA   CYS   2           HA       CYS   2  18.722  20.281  21.649
    8   1HB   CYS   2          2HB       CYS   2  19.298  18.490  19.304
    9   2HB   CYS   2          1HB       CYS   2  19.779  20.155  19.327
   10    HA   HYP   3           HA       HYP   3  19.227  22.179  19.543
   11   1HB   HYP   3          1HB       HYP   3  18.629  24.161  18.674
   12   2HB   HYP   3          2HB       HYP   3  17.810  24.615  20.168
   13   1HD   HYP   3          1HD       HYP   3  16.018  21.585  18.037
   14   2HD   HYP   3          2HD       HYP   3  15.217  21.998  19.532
   15    HOD  HYP   3           HOD      HYP   3  15.956  23.452  16.928
   16    HG   HYP   3           HG       HYP   3  15.742  24.286  19.141
   17    H    DTR   4           HN       DTR   4  20.266  23.736  21.019
   18    HA   DTR   4           HA       DTR   4  19.581  23.092  23.868
   19   1HB   DTR   4          1HB       DTR   4  20.567  25.439  24.371
   20   2HB   DTR   4          2HB       DTR   4  18.974  25.366  23.706
   21    HD1  DTR   4           HD1      DTR   4  18.549  26.802  21.550
   22    HE1  DTR   4           HE1      DTR   4  20.128  28.128  20.107
   23    HZ2  DTR   4           HZ2      DTR   4  23.004  28.542  19.746
   24    HH2  DTR   4           HH2      DTR   4  25.110  27.720  20.764
   25    HZ3  DTR   4           HZ3      DTR   4  25.045  26.088  22.638
   26    HE3  DTR   4           HE3      DTR   4  22.848  25.293  23.468
   27    H    GLN   5           H        GLN   5  21.793  22.592  21.498
   28    HA   GLN   5           HA       GLN   5  24.054  22.417  23.438
   29   1HB   GLN   5          2HB       GLN   5  22.733  20.284  21.913
   30   2HB   GLN   5          1HB       GLN   5  24.379  20.390  21.402
   31   1HG   GLN   5          2HG       GLN   5  24.580  18.893  23.126
   32   2HG   GLN   5          1HG       GLN   5  24.937  20.342  23.996
   33   1HE2  GLN   5          1HE2      GLN   5  22.306  21.369  24.363
   34   2HE2  GLN   5          2HE2      GLN   5  21.425  20.271  25.320
   35    HA   PRO   6           HA       PRO   6  25.864  25.291  20.800
   36   1HB   PRO   6          2HB       PRO   6  28.626  24.600  21.163
   37   2HB   PRO   6          1HB       PRO   6  27.688  25.757  22.091
   38   1HG   PRO   6          2HG       PRO   6  28.539  23.059  22.886
   39   2HG   PRO   6          1HG       PRO   6  27.913  24.348  23.890
   40   1HD   PRO   6          2HD       PRO   6  26.481  22.006  23.134
   41   2HD   PRO   6          1HD       PRO   6  25.797  23.464  23.870
   42    H    TRP   7           H        TRP   7  26.870  22.131  20.150
   43    HA   TRP   7           HA       TRP   7  27.597  22.856  17.347
   44   1HB   TRP   7          2HB       TRP   7  29.308  21.273  17.434
   45   2HB   TRP   7          1HB       TRP   7  29.342  21.819  19.116
   46    HD1  TRP   7           HD1      TRP   7  28.936  18.851  16.969
   47    HE1  TRP   7           HE1      TRP   7  28.307  16.887  18.418
   48    HE3  TRP   7           HE3      TRP   7  27.720  21.207  21.181
   49    HZ2  TRP   7           HZ2      TRP   7  27.359  16.287  21.058
   50    HZ3  TRP   7           HZ3      TRP   7  26.965  19.956  23.211
   51    HH2  TRP   7           HH2      TRP   7  26.768  17.500  23.123
   52    H    CY3   8           H        CYS   8  25.104  21.726  19.073
   53    HA   CY3   8           HA       CYS   8  24.696  19.288  17.793
   54   1HB   CY3   8          1HB       CYS   8  22.149  20.727  18.294
   55   2HB   CY3   8          2HB       CYS   8  23.192  20.710  19.664
   56   1HN1  CY3   8          1HN       CYS   8  24.060  22.561  16.727
   57   2HN1  CY3   8          2HN       CYS   8  23.393  22.187  15.203
  Start of MODEL   19
    1   1H    GLY   1          1H        GLY   1  18.355  16.291  24.996
    2   2H    GLY   1          2H        GLY   1  16.924  17.222  25.110
    3   3H    GLY   1          3H        GLY   1  18.383  17.938  24.643
    4   1HA   GLY   1          2HA       GLY   1  17.961  15.915  22.818
    5   2HA   GLY   1          1HA       GLY   1  16.434  16.823  23.023
    6    H    CYS   2           H        CYS   2  16.848  17.769  20.884
    7    HA   CYS   2           HA       CYS   2  18.786  20.029  21.055
    8   1HB   CYS   2          2HB       CYS   2  18.389  17.918  18.992
    9   2HB   CYS   2          1HB       CYS   2  18.435  19.523  18.341
   10    HA   HYP   3           HA       HYP   3  19.158  21.643  19.466
   11   1HB   HYP   3          1HB       HYP   3  18.887  23.512  18.208
   12   2HB   HYP   3          2HB       HYP   3  18.644  24.417  19.694
   13   1HD   HYP   3          1HD       HYP   3  15.651  21.965  18.233
   14   2HD   HYP   3          2HD       HYP   3  15.224  22.588  19.803
   15    HOD  HYP   3           HOD      HYP   3  15.933  23.640  17.047
   16    HG   HYP   3           HG       HYP   3  16.349  24.643  19.290
   17    H    DTR   4           HN       DTR   4  20.300  23.541  20.806
   18    HA   DTR   4           HA       DTR   4  19.581  23.055  23.687
   19   1HB   DTR   4          1HB       DTR   4  20.483  25.429  24.066
   20   2HB   DTR   4          2HB       DTR   4  18.943  25.283  23.260
   21    HD1  DTR   4           HD1      DTR   4  18.714  26.374  20.891
   22    HE1  DTR   4           HE1      DTR   4  20.384  27.627  19.513
   23    HZ2  DTR   4           HZ2      DTR   4  23.259  28.182  19.424
   24    HH2  DTR   4           HH2      DTR   4  25.267  27.622  20.755
   25    HZ3  DTR   4           HZ3      DTR   4  25.069  26.204  22.786
   26    HE3  DTR   4           HE3      DTR   4  22.813  25.342  23.448
   27    H    GLN   5           H        GLN   5  22.008  22.633  21.402
   28    HA   GLN   5           HA       GLN   5  24.061  22.560  23.555
   29   1HB   GLN   5          2HB       GLN   5  24.195  20.499  21.319
   30   2HB   GLN   5          1HB       GLN   5  24.758  20.387  23.002
   31   1HG   GLN   5          2HG       GLN   5  21.767  20.371  22.490
   32   2HG   GLN   5          1HG       GLN   5  22.726  18.967  22.235
   33   1HE2  GLN   5          1HE2      GLN   5  24.265  20.578  24.761
   34   2HE2  GLN   5          2HE2      GLN   5  23.501  19.754  26.029
   35    HA   PRO   6           HA       PRO   6  26.174  25.296  20.926
   36   1HB   PRO   6          2HB       PRO   6  28.865  24.334  21.388
   37   2HB   PRO   6          1HB       PRO   6  28.065  25.702  22.095
   38   1HG   PRO   6          2HG       PRO   6  28.592  23.104  23.338
   39   2HG   PRO   6          1HG       PRO   6  27.975  24.559  24.096
   40   1HD   PRO   6          2HD       PRO   6  26.469  22.202  23.528
   41   2HD   PRO   6          1HD       PRO   6  25.816  23.766  24.057
   42    H    TRP   7           H        TRP   7  26.636  22.063  20.237
   43    HA   TRP   7           HA       TRP   7  27.596  22.674  17.455
   44   1HB   TRP   7          2HB       TRP   7  28.989  20.805  17.502
   45   2HB   TRP   7          1HB       TRP   7  29.178  21.352  19.155
   46    HD1  TRP   7           HD1      TRP   7  28.034  18.478  17.094
   47    HE1  TRP   7           HE1      TRP   7  27.085  16.722  18.641
   48    HE3  TRP   7           HE3      TRP   7  27.678  21.126  21.271
   49    HZ2  TRP   7           HZ2      TRP   7  26.213  16.431  21.410
   50    HZ3  TRP   7           HZ3      TRP   7  26.832  20.152  23.408
   51    HH2  TRP   7           HH2      TRP   7  26.106  17.791  23.448
   52    H    CY3   8           H        CYS   8  25.060  21.809  19.236
   53    HA   CY3   8           HA       CYS   8  24.043  19.549  18.358
   54   1HB   CY3   8          1HB       CYS   8  22.612  22.209  18.680
   55   2HB   CY3   8          2HB       CYS   8  22.646  20.885  19.811
   56   1HN1  CY3   8          1HN       CYS   8  24.024  22.487  16.338
   57   2HN1  CY3   8          2HN       CYS   8  23.542  21.730  14.902
  Start of MODEL   20
    1   1H    GLY   1          1H        GLY   1  16.167  16.821  24.541
    2   2H    GLY   1          2H        GLY   1  17.550  17.746  24.545
    3   3H    GLY   1          3H        GLY   1  17.654  16.083  24.820
    4   1HA   GLY   1          2HA       GLY   1  17.949  15.810  22.594
    5   2HA   GLY   1          1HA       GLY   1  16.309  16.465  22.388
    6    H    CYS   2           H        CYS   2  17.522  17.495  20.402
    7    HA   CYS   2           HA       CYS   2  18.975  19.957  21.245
    8   1HB   CYS   2          2HB       CYS   2  18.777  18.525  18.572
    9   2HB   CYS   2          1HB       CYS   2  19.596  20.020  18.764
   10    HA   HYP   3           HA       HYP   3  19.468  21.917  19.438
   11   1HB   HYP   3          1HB       HYP   3  19.161  24.062  18.689
   12   2HB   HYP   3          2HB       HYP   3  18.213  24.504  20.111
   13   1HD   HYP   3          1HD       HYP   3  15.985  21.724  18.108
   14   2HD   HYP   3          2HD       HYP   3  15.495  22.511  19.683
   15    HOD  HYP   3           HOD      HYP   3  18.061  24.153  17.006
   16    HG   HYP   3           HG       HYP   3  16.381  24.504  18.617
   17    H    DTR   4           HN       DTR   4  20.355  23.821  21.065
   18    HA   DTR   4           HA       DTR   4  19.757  22.757  23.803
   19   1HB   DTR   4          1HB       DTR   4  20.274  25.171  24.587
   20   2HB   DTR   4          2HB       DTR   4  18.746  24.883  23.805
   21    HD1  DTR   4           HD1      DTR   4  18.164  26.337  21.712
   22    HE1  DTR   4           HE1      DTR   4  19.515  28.079  20.505
   23    HZ2  DTR   4           HZ2      DTR   4  22.259  29.101  20.400
   24    HH2  DTR   4           HH2      DTR   4  24.411  28.683  21.539
   25    HZ3  DTR   4           HZ3      DTR   4  24.581  26.914  23.272
   26    HE3  DTR   4           HE3      DTR   4  22.570  25.599  23.843
   27    H    GLN   5           H        GLN   5  22.076  22.647  21.615
   28    HA   GLN   5           HA       GLN   5  24.279  23.059  23.580
   29   1HB   GLN   5          2HB       GLN   5  23.319  20.548  22.401
   30   2HB   GLN   5          1HB       GLN   5  24.952  20.807  21.881
   31   1HG   GLN   5          2HG       GLN   5  24.774  19.450  23.998
   32   2HG   GLN   5          1HG       GLN   5  25.739  20.917  24.246
   33   1HE2  GLN   5          1HE2      GLN   5  22.191  20.243  24.332
   34   2HE2  GLN   5          2HE2      GLN   5  21.967  20.985  25.857
   35    HA   PRO   6           HA       PRO   6  26.175  25.490  20.569
   36   1HB   PRO   6          2HB       PRO   6  28.892  24.616  20.785
   37   2HB   PRO   6          1HB       PRO   6  28.133  25.947  21.627
   38   1HG   PRO   6          2HG       PRO   6  28.817  23.274  22.680
   39   2HG   PRO   6          1HG       PRO   6  28.385  24.706  23.586
   40   1HD   PRO   6          2HD       PRO   6  26.749  22.413  23.153
   41   2HD   PRO   6          1HD       PRO   6  26.199  23.954  23.811
   42    H    TRP   7           H        TRP   7  26.646  22.155  20.155
   43    HA   TRP   7           HA       TRP   7  27.117  22.504  17.215
   44   1HB   TRP   7          2HB       TRP   7  28.744  20.831  17.227
   45   2HB   TRP   7          1HB       TRP   7  29.115  21.567  18.766
   46    HD1  TRP   7           HD1      TRP   7  28.121  18.374  17.192
   47    HE1  TRP   7           HE1      TRP   7  27.819  16.645  19.026
   48    HE3  TRP   7           HE3      TRP   7  27.995  21.360  21.069
   49    HZ2  TRP   7           HZ2      TRP   7  27.510  16.518  21.911
   50    HZ3  TRP   7           HZ3      TRP   7  27.700  20.521  23.423
   51    HH2  TRP   7           HH2      TRP   7  27.456  18.101  23.822
   52    H    CY3   8           H        CYS   8  24.841  21.996  19.205
   53    HA   CY3   8           HA       CYS   8  24.135  19.347  18.677
   54   1HB   CY3   8          1HB       CYS   8  21.722  21.092  19.024
   55   2HB   CY3   8          2HB       CYS   8  22.953  21.552  20.114
   56   1HN1  CY3   8          1HN       CYS   8  24.437  19.232  16.252
   57   2HN1  CY3   8          2HN       CYS   8  23.306  19.877  15.166