*HEADER    TOXIN                                   22-NOV-99   1DFZ              
*TITLE     NMR STRUCTURE OF CONTRYPHAN-SM CYCLIC PEPTIDE (MINOR FORM-            
*TITLE    2 TRANS)                                                               
*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 1DFZ    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  3.70
assign (resid  2 and name   HN) (resid  2 and name  HB2) 0.00 0  3.80
assign (resid  2 and name   HN) (resid  2 and name  HB1) 0.00 0  3.90
assign (resid  2 and name   HN) (resid  5 and name   HA) 0.00 0  3.60
assign (resid  2 and name   HA) (resid  2 and name  HB1) 0.00 0  4.00
assign (resid  2 and name   HA) (resid  3 and name  HD2) 0.00 0  3.70
assign (resid  2 and name   HA) (resid  3 and name  HD1) 0.00 0  3.80
!3 PRO
assign (resid  3 and name   HA) (resid  3 and name  HB2) 0.00 0  3.90
assign (resid  3 and name   HA) (resid  3 and name  HB1) 0.00 0  3.70
assign (resid  3 and name   HA) (resid  4 and name   HN) 0.00 0  3.45
assign (resid  3 and name  HB2) (resid  3 and name  HG#) 0.00 0  5.00
assign (resid  3 and name  HB2) (resid  4 and name   HN) 0.00 0  4.70
assign (resid  3 and name  HB1) (resid  3 and name  HG#) 0.00 0  4.90
assign (resid  3 and name  HB1) (resid  4 and name   HN) 0.00 0  4.30
assign (resid  3 and name  HG#) (resid  3 and name  HD2) 0.00 0  5.10
assign (resid  3 and name  HG#) (resid  3 and name  HD1) 0.00 0  6.20
!4 TRP
assign (resid  4 and name   HN) (resid  4 and name   HA) 0.00 0  3.20
assign (resid  4 and name   HN) (resid  4 and name  HB2) 0.00 0  3.90
assign (resid  4 and name   HN) (resid  4 and name  HB1) 0.00 0  3.70
assign (resid  4 and name   HN) (resid  4 and name  HD1) 0.00 0  3.70
assign (resid  4 and name   HN) (resid  5 and name   HN) 0.00 0  3.20
assign (resid  4 and name   HN) (resid  5 and name  HG#) 0.00 0  7.30
assign (resid  4 and name   HA) (resid  4 and name  HB2) 0.00 0  5.50
assign (resid  4 and name   HA) (resid  4 and name  HB1) 0.00 0  4.60
assign (resid  4 and name   HA) (resid  5 and name   HN) 0.00 0  3.30
assign (resid  4 and name  HB2) (resid  4 and name  HD1) 0.00 0  3.70
assign (resid  4 and name  HB1) (resid  4 and name  HD1) 0.00 0  3.70
assign (resid  4 and name  HB1) (resid  5 and name   HN) 0.00 0  5.40
assign (resid  4 and name  HD1) (resid  4 and name  HE1) 0.00 0  4.10
assign (resid  4 and name  HE1) (resid  4 and name  HZ2) 0.00 0  3.70
!5 GLN
assign (resid  5 and name   HN) (resid  5 and name   HA) 0.00 0  4.10
assign (resid  5 and name   HN) (resid  5 and name  HB2) 0.00 0  4.70
assign (resid  5 and name   HN) (resid  5 and name  HB1) 0.00 0  3.90
assign (resid  5 and name   HN) (resid  5 and name  HG#) 0.00 0  6.10
assign (resid  5 and name   HA) (resid  5 and name  HB2) 0.00 0  3.80
assign (resid  5 and name   HA) (resid  5 and name  HB1) 0.00 0  4.80
assign (resid  5 and name   HA) (resid  6 and name  HD2) 0.00 0  3.70
assign (resid  5 and name   HA) (resid  6 and name  HD1) 0.00 0  3.70
assign (resid  5 and name  HB2) (resid  5 and name  HG#) 0.00 0  5.10
assign (resid  5 and name  HB2) (resid  6 and name  HD2) 0.00 0  4.10
assign (resid  5 and name  HB2) (resid  6 and name  HD1) 0.00 0  4.90
assign (resid  5 and name  HB2) (resid  7 and name   HN) 0.00 0  4.00
assign (resid  5 and name  HB1) (resid  5 and name  HG#) 0.00 0  5.60
assign (resid  5 and name  HB1) (resid  6 and name  HD2) 0.00 0  4.90
assign (resid  5 and name  HB1) (resid  7 and name   HN) 0.00 0  4.50
assign (resid  5 and name  HG#) (resid  5 and name HE21) 0.00 0  6.50
!6 PRO
assign (resid  6 and name   HA) (resid  6 and name  HB2) 0.00 0  3.70
assign (resid  6 and name   HA) (resid  6 and name  HB1) 0.00 0  3.70
assign (resid  6 and name   HA) (resid  6 and name  HG#) 0.00 0  7.00
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  7.00
assign (resid  6 and name  HB1) (resid  6 and name  HG#) 0.00 0  4.70
assign (resid  6 and name  HB1) (resid  6 and name  HD2) 0.00 0  3.90
assign (resid  6 and name  HB1) (resid  6 and name  HD1) 0.00 0  4.10
assign (resid  6 and name  HB1) (resid  7 and name   HN) 0.00 0  3.70
assign (resid  6 and name  HG#) (resid  6 and name  HD2) 0.00 0  8.00
assign (resid  6 and name  HG#) (resid  6 and name  HD1) 0.00 0  6.00
!7 TRP
assign (resid  7 and name   HN) (resid  7 and name   HA) 0.00 0  3.20
assign (resid  7 and name   HN) (resid  7 and name  HB2) 0.00 0  4.00
assign (resid  7 and name   HN) (resid  7 and name  HB1) 0.00 0  3.70
assign (resid  7 and name   HA) (resid  7 and name  HB2) 0.00 0  3.70
assign (resid  7 and name   HA) (resid  7 and name  HB1) 0.00 0  3.70
assign (resid  7 and name   HA) (resid  7 and name  HD1) 0.00 0  4.20
assign (resid  7 and name   HA) (resid  8 and name   HN) 0.00 0  3.70
assign (resid  7 and name  HB2) (resid  7 and name  HD1) 0.00 0  3.70
assign (resid  7 and name  HB2) (resid  8 and name   HN) 0.00 0  4.30
assign (resid  7 and name  HB1) (resid  7 and name  HD1) 0.00 0  3.70
assign (resid  7 and name  HD1) (resid  7 and name  HE1) 0.00 0  3.70
!8 CYS
assign (resid  8 and name   HN) (resid  8 and name   HA) 0.00 0  3.70
assign (resid  8 and name   HN) (resid  8 and name  HB2) 0.00 0  3.90
assign (resid  8 and name   HN) (resid  8 and name  HB1) 0.00 0  4.70
assign (resid  8 and name   HA) (resid  8 and name  HB2) 0.00 0  3.70
assign (resid  8 and name   HA) (resid  8 and name  HB1) 0.00 0  3.70




  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    GLY   1          1H        GLY   1  26.821  14.867  15.502
    2   2H    GLY   1          2H        GLY   1  26.186  16.437  15.327
    3   3H    GLY   1          3H        GLY   1  25.739  15.463  16.646
    4   1HA   GLY   1          2HA       GLY   1  28.544  15.685  16.684
    5   2HA   GLY   1          1HA       GLY   1  27.797  17.300  16.653
    6    H    CYS   2           H        CYS   2  26.717  17.988  18.597
    7    HA   CYS   2           HA       CYS   2  26.237  15.810  20.582
    8   1HB   CYS   2          2HB       CYS   2  28.191  17.826  20.611
    9   2HB   CYS   2          1HB       CYS   2  26.954  18.502  21.579
   10    HA   HYP   3                       -99999  22.254  17.705  21.091
   11   1HB   HYP   3                       -99999  21.956  17.212  23.325
   12   2HB   HYP   3                       -99999  22.092  18.945  23.594
   13   1HD   HYP   3                       -99999  24.879  16.105  22.929
   14   2HD   HYP   3                       -99999  25.869  17.569  23.016
   15    HOD  HYP   3                       -99999  24.156  17.205  25.722
   16    HG   HYP   3                       -99999  24.398  18.736  24.301
   17    H    DTR   4                       -99999  21.847  19.306  19.691
   18    HA   DTR   4                       -99999  22.402  22.119  20.432
   19   1HB   DTR   4                       -99999  20.529  20.824  18.335
   20   2HB   DTR   4                       -99999  20.901  22.540  18.387
   21    HD1  DTR   4                       -99999  20.668  21.076  21.830
   22    HE1  DTR   4                       -99999  18.478  21.881  22.819
   23    HZ2  DTR   4                       -99999  16.060  23.211  22.064
   24    HH2  DTR   4                       -99999  15.024  24.151  20.018
   25    HZ3  DTR   4                       -99999  16.235  24.040  17.857
   26    HE3  DTR   4                       -99999  18.488  22.999  17.751
   27    H    GLN   5           H        GLN   5  24.612  21.090  20.037
   28    HA   GLN   5           HA       GLN   5  25.488  21.241  17.224
   29   1HB   GLN   5          2HB       GLN   5  27.270  22.817  19.063
   30   2HB   GLN   5          1HB       GLN   5  26.657  23.286  17.473
   31   1HG   GLN   5          2HG       GLN   5  25.738  24.953  18.891
   32   2HG   GLN   5          1HG       GLN   5  24.409  23.852  18.704
   33   1HE2  GLN   5          1HE2      GLN   5  27.309  24.136  20.934
   34   2HE2  GLN   5          2HE2      GLN   5  26.377  23.844  22.310
   35    HA   PRO   6           HA       PRO   6  28.716  18.472  18.262
   36   1HB   PRO   6          2HB       PRO   6  30.984  19.404  16.921
   37   2HB   PRO   6          1HB       PRO   6  29.653  18.556  16.167
   38   1HG   PRO   6          2HG       PRO   6  30.256  21.415  15.938
   39   2HG   PRO   6          1HG       PRO   6  29.372  20.373  14.850
   40   1HD   PRO   6          2HD       PRO   6  28.224  22.199  16.692
   41   2HD   PRO   6          1HD       PRO   6  27.325  20.991  15.776
   42    H    TRP   7           H        TRP   7  30.640  21.406  18.222
   43    HA   TRP   7           HA       TRP   7  32.365  20.919  20.328
   44   1HB   TRP   7          2HB       TRP   7  32.595  23.342  20.458
   45   2HB   TRP   7          1HB       TRP   7  32.497  22.924  18.797
   46    HD1  TRP   7           HD1      TRP   7  29.395  22.745  18.484
   47    HE1  TRP   7           HE1      TRP   7  27.980  24.851  18.821
   48    HE3  TRP   7           HE3      TRP   7  32.595  25.469  21.120
   49    HZ2  TRP   7           HZ2      TRP   7  28.175  27.444  20.091
   50    HZ3  TRP   7           HZ3      TRP   7  32.052  27.734  21.915
   51    HH2  TRP   7           HH2      TRP   7  29.849  28.713  21.403
   52    H    CY3   8           H        CYS   8  31.250  19.758  21.949
   53    HA   CY3   8           HA       CYS   8  29.568  21.397  23.825
   54   1HB   CY3   8          1HB       CYS   8  28.251  19.548  23.102
   55   2HB   CY3   8          2HB       CYS   8  28.856  19.063  24.670
   56   1HN1  CY3   8          1H        CYS   8  32.100  18.749  23.710
   57   2HN1  CY3   8          2H        CYS   8  32.812  19.224  25.192
  Start of MODEL    2
    1   1H    GLY   1          1H        GLY   1  26.399  17.549  15.644
    2   2H    GLY   1          2H        GLY   1  25.470  16.699  16.781
    3   3H    GLY   1          3H        GLY   1  26.035  15.947  15.374
    4   1HA   GLY   1          2HA       GLY   1  27.868  15.291  16.390
    5   2HA   GLY   1          1HA       GLY   1  28.255  16.978  16.766
    6    H    CYS   2           H        CYS   2  26.596  17.908  18.615
    7    HA   CYS   2           HA       CYS   2  26.216  15.785  20.669
    8   1HB   CYS   2          2HB       CYS   2  28.183  17.809  20.682
    9   2HB   CYS   2          1HB       CYS   2  26.912  18.516  21.606
   10    HA   HYP   3           HA          -99999  22.235  17.757  21.281
   11   1HB   HYP   3          1HB          -99999  21.718  17.766  23.477
   12   2HB   HYP   3          2HB          -99999  22.455  19.349  23.653
   13   1HD   HYP   3          1HD          -99999  24.862  16.042  23.029
   14   2HD   HYP   3          2HD          -99999  25.799  17.557  23.205
   15    HOD  HYP   3           HOD         -99999  22.594  16.205  24.293
   16    HG   HYP   3           HG          -99999  24.321  18.413  24.727
   17    H    DTR   4           HN          -99999  21.918  19.167  19.785
   18    HA   DTR   4           HA          -99999  22.398  22.052  20.244
   19   1HB   DTR   4          1HB          -99999  20.707  20.588  18.152
   20   2HB   DTR   4          2HB          -99999  20.744  22.289  18.350
   21    HD1  DTR   4           HD1         -99999  20.898  21.374  21.821
   22    HE1  DTR   4           HE1         -99999  18.580  21.114  22.753
   23    HZ2  DTR   4           HZ2         -99999  15.837  20.821  21.849
   24    HH2  DTR   4           HH2         -99999  14.598  20.671  19.727
   25    HZ3  DTR   4           HZ3         -99999  15.805  20.818  17.560
   26    HE3  DTR   4           HE3         -99999  18.248  21.103  17.571
   27    H    GLN   5           H        GLN   5  24.686  20.946  19.825
   28    HA   GLN   5           HA       GLN   5  25.453  21.008  17.002
   29   1HB   GLN   5          2HB       GLN   5  27.127  22.926  18.582
   30   2HB   GLN   5          1HB       GLN   5  26.458  23.111  17.037
   31   1HG   GLN   5          2HG       GLN   5  24.304  23.887  17.865
   32   2HG   GLN   5          1HG       GLN   5  24.827  23.511  19.572
   33   1HE2  GLN   5          1HE2      GLN   5  24.662  26.131  17.367
   34   2HE2  GLN   5          2HE2      GLN   5  25.815  27.059  18.114
   35    HA   PRO   6           HA       PRO   6  28.784  18.556  18.096
   36   1HB   PRO   6          2HB       PRO   6  31.077  19.650  16.920
   37   2HB   PRO   6          1HB       PRO   6  29.857  18.675  16.101
   38   1HG   PRO   6          2HG       PRO   6  30.318  21.527  15.784
   39   2HG   PRO   6          1HG       PRO   6  29.320  20.482  14.827
   40   1HD   PRO   6          2HD       PRO   6  28.529  22.318  16.879
   41   2HD   PRO   6          1HD       PRO   6  27.457  21.396  15.836
   42    H    TRP   7           H        TRP   7  30.445  21.584  18.365
   43    HA   TRP   7           HA       TRP   7  32.283  20.790  20.350
   44   1HB   TRP   7          2HB       TRP   7  32.195  23.391  20.969
   45   2HB   TRP   7          1HB       TRP   7  32.861  22.827  19.458
   46    HD1  TRP   7           HD1      TRP   7  29.223  23.479  20.389
   47    HE1  TRP   7           HE1      TRP   7  28.344  25.108  18.694
   48    HE3  TRP   7           HE3      TRP   7  33.377  24.189  17.767
   49    HZ2  TRP   7           HZ2      TRP   7  29.307  26.609  16.353
   50    HZ3  TRP   7           HZ3      TRP   7  33.450  25.697  15.812
   51    HH2  TRP   7           HH2      TRP   7  31.421  26.906  15.110
   52    H    CY3   8           H        CYS   8  31.360  19.572  21.975
   53    HA   CY3   8           HA       CYS   8  29.407  20.801  23.801
   54   1HB   CY3   8          1HB       CYS   8  30.396  18.363  24.876
   55   2HB   CY3   8          2HB       CYS   8  30.354  18.090  23.199
   56   1HN1  CY3   8          1H        CYS   8  31.180  22.570  24.006
   57   2HN1  CY3   8          2H        CYS   8  32.395  22.277  25.115
  Start of MODEL    3
    1   1H    GLY   1          1H        GLY   1  27.228  14.439  16.800
    2   2H    GLY   1          2H        GLY   1  28.262  15.148  15.669
    3   3H    GLY   1          3H        GLY   1  26.581  15.124  15.399
    4   1HA   GLY   1          2HA       GLY   1  28.110  17.074  16.739
    5   2HA   GLY   1          1HA       GLY   1  26.386  17.072  16.385
    6    H    CYS   2           H        CYS   2  26.334  18.097  18.667
    7    HA   CYS   2           HA       CYS   2  26.077  15.925  20.695
    8   1HB   CYS   2          2HB       CYS   2  28.075  17.923  20.674
    9   2HB   CYS   2          1HB       CYS   2  26.846  18.669  21.630
   10    HA   HYP   3           HA          -99999  22.124  17.694  21.284
   11   1HB   HYP   3          1HB          -99999  21.546  17.838  23.444
   12   2HB   HYP   3          2HB          -99999  22.144  19.482  23.521
   13   1HD   HYP   3          1HD          -99999  25.066  16.572  23.160
   14   2HD   HYP   3          2HD          -99999  25.625  18.245  23.190
   15    HOD  HYP   3           HOD         -99999  23.019  16.222  24.061
   16    HG   HYP   3           HG          -99999  23.963  18.812  24.755
   17    H    DTR   4           HN          -99999  21.987  18.889  19.486
   18    HA   DTR   4           HA          -99999  21.973  21.824  19.816
   19   1HB   DTR   4          1HB          -99999  20.561  19.848  17.985
   20   2HB   DTR   4          2HB          -99999  20.964  21.418  17.304
   21    HD1  DTR   4           HD1         -99999  20.303  21.864  20.954
   22    HE1  DTR   4           HE1         -99999  18.009  22.846  21.160
   23    HZ2  DTR   4           HZ2         -99999  15.632  23.279  19.605
   24    HH2  DTR   4           HH2         -99999  14.827  22.892  17.296
   25    HZ3  DTR   4           HZ3         -99999  16.309  21.806  15.637
   26    HE3  DTR   4           HE3         -99999  18.592  21.115  16.299
   27    H    GLN   5           H        GLN   5  24.363  21.049  19.979
   28    HA   GLN   5           HA       GLN   5  25.581  21.441  17.301
   29   1HB   GLN   5          2HB       GLN   5  27.200  22.993  19.124
   30   2HB   GLN   5          1HB       GLN   5  26.152  23.669  17.907
   31   1HG   GLN   5          2HG       GLN   5  25.053  22.900  20.675
   32   2HG   GLN   5          1HG       GLN   5  25.850  24.405  20.450
   33   1HE2  GLN   5          1HE2      GLN   5  24.066  23.525  17.605
   34   2HE2  GLN   5          2HE2      GLN   5  22.731  24.517  17.944
   35    HA   PRO   6           HA       PRO   6  28.686  18.669  18.256
   36   1HB   PRO   6          2HB       PRO   6  30.887  19.754  16.884
   37   2HB   PRO   6          1HB       PRO   6  29.603  18.793  16.213
   38   1HG   PRO   6          2HG       PRO   6  30.059  21.607  15.738
   39   2HG   PRO   6          1HG       PRO   6  28.885  20.557  14.978
   40   1HD   PRO   6          2HD       PRO   6  28.497  22.477  17.147
   41   2HD   PRO   6          1HD       PRO   6  27.257  21.665  16.176
   42    H    TRP   7           H        TRP   7  30.174  21.740  18.491
   43    HA   TRP   7           HA       TRP   7  32.372  21.097  20.161
   44   1HB   TRP   7          2HB       TRP   7  32.233  23.651  20.734
   45   2HB   TRP   7          1HB       TRP   7  32.578  23.180  19.097
   46    HD1  TRP   7           HD1      TRP   7  29.749  24.265  21.316
   47    HE1  TRP   7           HE1      TRP   7  28.019  25.378  19.824
   48    HE3  TRP   7           HE3      TRP   7  31.801  23.346  16.899
   49    HZ2  TRP   7           HZ2      TRP   7  27.522  25.833  16.971
   50    HZ3  TRP   7           HZ3      TRP   7  30.749  24.075  14.774
   51    HH2  TRP   7           HH2      TRP   7  28.610  25.316  14.818
   52    H    CY3   8           H        CYS   8  31.163  19.611  21.713
   53    HA   CY3   8           HA       CYS   8  30.260  21.182  24.106
   54   1HB   CY3   8          1HB       CYS   8  28.580  19.557  23.491
   55   2HB   CY3   8          2HB       CYS   8  29.413  18.881  24.857
   56   1HN1  CY3   8          1H        CYS   8  31.367  17.948  24.613
   57   2HN1  CY3   8          2H        CYS   8  32.934  18.344  25.150
  Start of MODEL    4
    1   1H    GLY   1          1H        GLY   1  26.088  15.333  14.981
    2   2H    GLY   1          2H        GLY   1  26.547  14.423  16.325
    3   3H    GLY   1          3H        GLY   1  27.705  14.848  15.160
    4   1HA   GLY   1          2HA       GLY   1  28.119  16.712  16.322
    5   2HA   GLY   1          1HA       GLY   1  26.423  17.179  16.099
    6    H    CYS   2           H        CYS   2  26.767  18.052  18.453
    7    HA   CYS   2           HA       CYS   2  26.292  15.849  20.427
    8   1HB   CYS   2          2HB       CYS   2  28.431  17.700  20.276
    9   2HB   CYS   2          1HB       CYS   2  27.379  18.390  21.455
   10    HA   HYP   3           HA          -99999  22.650  18.033  21.992
   11   1HB   HYP   3          1HB          -99999  22.654  18.739  24.182
   12   2HB   HYP   3          2HB          -99999  24.187  19.571  24.027
   13   1HD   HYP   3          1HD          -99999  25.332  15.953  22.810
   14   2HD   HYP   3          2HD          -99999  26.337  17.368  23.144
   15    HOD  HYP   3           HOD         -99999  23.357  16.010  23.447
   16    HG   HYP   3           HG          -99999  24.981  17.554  25.113
   17    H    DTR   4           HN          -99999  22.400  19.140  20.156
   18    HA   DTR   4           HA          -99999  22.615  22.074  20.366
   19   1HB   DTR   4          1HB          -99999  21.076  20.266  18.409
   20   2HB   DTR   4          2HB          -99999  21.001  22.009  18.406
   21    HD1  DTR   4           HD1         -99999  19.545  19.012  20.109
   22    HE1  DTR   4           HE1         -99999  18.010  19.879  21.937
   23    HZ2  DTR   4           HZ2         -99999  17.322  22.300  23.286
   24    HH2  DTR   4           HH2         -99999  17.983  24.692  23.263
   25    HZ3  DTR   4           HZ3         -99999  19.725  25.473  21.691
   26    HE3  DTR   4           HE3         -99999  20.805  23.868  20.148
   27    H    GLN   5           H        GLN   5  24.956  21.202  20.124
   28    HA   GLN   5           HA       GLN   5  25.728  21.385  17.254
   29   1HB   GLN   5          2HB       GLN   5  27.326  22.881  19.417
   30   2HB   GLN   5          1HB       GLN   5  27.304  23.198  17.708
   31   1HG   GLN   5          2HG       GLN   5  26.023  24.996  18.517
   32   2HG   GLN   5          1HG       GLN   5  24.780  23.875  18.011
   33   1HE2  GLN   5          1HE2      GLN   5  26.233  22.719  20.898
   34   2HE2  GLN   5          2HE2      GLN   5  25.056  23.325  21.957
   35    HA   PRO   6           HA       PRO   6  28.965  18.431  17.575
   36   1HB   PRO   6          2HB       PRO   6  30.836  20.507  16.570
   37   2HB   PRO   6          1HB       PRO   6  30.531  18.900  16.004
   38   1HG   PRO   6          2HG       PRO   6  29.553  21.153  14.718
   39   2HG   PRO   6          1HG       PRO   6  28.711  19.607  14.636
   40   1HD   PRO   6          2HD       PRO   6  28.102  22.010  16.234
   41   2HD   PRO   6          1HD       PRO   6  26.963  20.782  15.657
   42    H    TRP   7           H        TRP   7  29.767  21.607  18.540
   43    HA   TRP   7           HA       TRP   7  31.746  20.624  20.497
   44   1HB   TRP   7          2HB       TRP   7  32.221  23.021  20.957
   45   2HB   TRP   7          1HB       TRP   7  32.205  22.760  19.249
   46    HD1  TRP   7           HD1      TRP   7  29.916  23.503  17.996
   47    HE1  TRP   7           HE1      TRP   7  28.461  25.567  18.570
   48    HE3  TRP   7           HE3      TRP   7  31.469  24.404  22.647
   49    HZ2  TRP   7           HZ2      TRP   7  28.005  27.364  20.720
   50    HZ3  TRP   7           HZ3      TRP   7  30.563  26.282  23.985
   51    HH2  TRP   7           HH2      TRP   7  28.832  27.759  23.025
   52    H    CY3   8           H        CYS   8  31.134  19.902  22.372
   53    HA   CY3   8           HA       CYS   8  28.631  20.876  23.669
   54   1HB   CY3   8          1HB       CYS   8  28.170  18.667  23.881
   55   2HB   CY3   8          2HB       CYS   8  29.525  18.500  24.948
   56   1HN1  CY3   8          1H        CYS   8  31.517  21.983  23.761
   57   2HN1  CY3   8          2H        CYS   8  31.867  22.050  25.421
  Start of MODEL    5
    1   1H    GLY   1          1H        GLY   1  25.829  14.603  15.231
    2   2H    GLY   1          2H        GLY   1  26.606  14.130  16.642
    3   3H    GLY   1          3H        GLY   1  27.511  14.730  15.357
    4   1HA   GLY   1          2HA       GLY   1  27.305  16.803  16.221
    5   2HA   GLY   1          1HA       GLY   1  25.542  16.635  16.066
    6    H    CYS   2           H        CYS   2  26.480  17.973  18.406
    7    HA   CYS   2           HA       CYS   2  26.225  15.783  20.469
    8   1HB   CYS   2          2HB       CYS   2  28.255  17.681  20.192
    9   2HB   CYS   2          1HB       CYS   2  27.170  18.554  21.220
   10    HA   HYP   3           HA          -99999  22.451  17.669  21.669
   11   1HB   HYP   3          1HB          -99999  22.228  17.793  23.904
   12   2HB   HYP   3          2HB          -99999  22.975  19.394  23.931
   13   1HD   HYP   3          1HD          -99999  25.874  16.626  22.974
   14   2HD   HYP   3          2HD          -99999  26.109  18.371  22.982
   15    HOD  HYP   3           HOD         -99999  23.423  16.133  24.213
   16    HG   HYP   3           HG          -99999  24.871  18.461  24.923
   17    H    DTR   4           HN          -99999  22.403  18.837  19.802
   18    HA   DTR   4           HA          -99999  22.274  21.770  20.141
   19   1HB   DTR   4          1HB          -99999  21.342  20.016  17.829
   20   2HB   DTR   4          2HB          -99999  21.030  21.715  17.978
   21    HD1  DTR   4           HD1         -99999  20.556  20.462  21.432
   22    HE1  DTR   4           HE1         -99999  18.118  19.975  21.744
   23    HZ2  DTR   4           HZ2         -99999  15.682  19.627  20.223
   24    HH2  DTR   4           HH2         -99999  14.978  19.701  17.858
   25    HZ3  DTR   4           HZ3         -99999  16.622  20.167  16.062
   26    HE3  DTR   4           HE3         -99999  18.988  20.560  16.660
   27    H    GLN   5           H        GLN   5  24.914  20.833  20.078
   28    HA   GLN   5           HA       GLN   5  25.797  21.495  17.340
   29   1HB   GLN   5          2HB       GLN   5  26.468  22.955  19.969
   30   2HB   GLN   5          1HB       GLN   5  27.639  23.076  18.707
   31   1HG   GLN   5          2HG       GLN   5  25.073  23.713  17.491
   32   2HG   GLN   5          1HG       GLN   5  25.147  24.562  19.034
   33   1HE2  GLN   5          1HE2      GLN   5  25.728  26.717  18.415
   34   2HE2  GLN   5          2HE2      GLN   5  27.066  27.061  17.416
   35    HA   PRO   6           HA       PRO   6  29.244  18.909  17.462
   36   1HB   PRO   6          2HB       PRO   6  31.259  20.882  16.706
   37   2HB   PRO   6          1HB       PRO   6  30.574  19.586  15.780
   38   1HG   PRO   6          2HG       PRO   6  30.066  22.308  15.336
   39   2HG   PRO   6          1HG       PRO   6  29.085  20.993  14.692
   40   1HD   PRO   6          2HD       PRO   6  28.593  22.771  16.994
   41   2HD   PRO   6          1HD       PRO   6  27.381  21.943  16.015
   42    H    TRP   7           H        TRP   7  30.127  21.971  18.668
   43    HA   TRP   7           HA       TRP   7  32.112  20.878  20.554
   44   1HB   TRP   7          2HB       TRP   7  32.254  23.369  21.278
   45   2HB   TRP   7          1HB       TRP   7  32.724  23.013  19.643
   46    HD1  TRP   7           HD1      TRP   7  30.975  23.683  17.723
   47    HE1  TRP   7           HE1      TRP   7  29.215  25.515  17.767
   48    HE3  TRP   7           HE3      TRP   7  30.783  24.509  22.615
   49    HZ2  TRP   7           HZ2      TRP   7  27.862  27.218  19.691
   50    HZ3  TRP   7           HZ3      TRP   7  29.303  26.227  23.605
   51    HH2  TRP   7           HH2      TRP   7  27.837  27.580  22.147
   52    H    CY3   8           H        CYS   8  31.596  20.065  22.360
   53    HA   CY3   8           HA       CYS   8  29.058  20.774  23.749
   54   1HB   CY3   8          1HB       CYS   8  30.266  18.461  24.886
   55   2HB   CY3   8          2HB       CYS   8  30.460  18.273  23.162
   56   1HN1  CY3   8          1H        CYS   8  29.526  22.286  25.347
   57   2HN1  CY3   8          2H        CYS   8  30.875  22.245  26.372
  Start of MODEL    6
    1   1H    GLY   1          1H        GLY   1  25.633  16.679  16.795
    2   2H    GLY   1          2H        GLY   1  26.191  15.780  15.487
    3   3H    GLY   1          3H        GLY   1  26.655  17.386  15.609
    4   1HA   GLY   1          2HA       GLY   1  27.871  15.033  16.557
    5   2HA   GLY   1          1HA       GLY   1  28.460  16.693  16.773
    6    H    CYS   2           H        CYS   2  26.488  17.855  18.558
    7    HA   CYS   2           HA       CYS   2  26.207  15.827  20.724
    8   1HB   CYS   2          2HB       CYS   2  28.084  18.038  20.675
    9   2HB   CYS   2          1HB       CYS   2  26.776  18.498  21.729
   10    HA   HYP   3           HA          -99999  22.224  17.699  20.900
   11   1HB   HYP   3          1HB          -99999  21.536  17.305  23.019
   12   2HB   HYP   3          2HB          -99999  21.891  18.989  23.361
   13   1HD   HYP   3          1HD          -99999  24.599  15.976  22.907
   14   2HD   HYP   3          2HD          -99999  25.584  17.431  23.174
   15    HOD  HYP   3           HOD         -99999  23.664  16.383  25.343
   16    HG   HYP   3           HG          -99999  23.891  18.449  24.495
   17    H    DTR   4           HN          -99999  21.856  19.273  19.595
   18    HA   DTR   4           HA          -99999  22.350  22.053  20.360
   19   1HB   DTR   4          1HB          -99999  20.827  20.843  18.041
   20   2HB   DTR   4          2HB          -99999  20.850  22.564  18.422
   21    HD1  DTR   4           HD1         -99999  20.632  21.080  21.759
   22    HE1  DTR   4           HE1         -99999  18.221  20.886  22.435
   23    HZ2  DTR   4           HZ2         -99999  15.556  20.989  21.247
   24    HH2  DTR   4           HH2         -99999  14.555  21.316  19.014
   25    HZ3  DTR   4           HZ3         -99999  15.997  21.698  17.037
   26    HE3  DTR   4           HE3         -99999  18.460  21.738  17.318
   27    H    GLN   5           H        GLN   5  24.656  20.862  20.041
   28    HA   GLN   5           HA       GLN   5  25.531  21.180  17.263
   29   1HB   GLN   5          2HB       GLN   5  27.435  22.774  18.753
   30   2HB   GLN   5          1HB       GLN   5  26.301  23.369  17.529
   31   1HG   GLN   5          2HG       GLN   5  24.708  24.044  19.188
   32   2HG   GLN   5          1HG       GLN   5  25.513  23.121  20.461
   33   1HE2  GLN   5          1HE2      GLN   5  26.904  24.412  21.762
   34   2HE2  GLN   5          2HE2      GLN   5  27.687  25.811  21.209
   35    HA   PRO   6           HA       PRO   6  28.765  18.446  18.095
   36   1HB   PRO   6          2HB       PRO   6  30.973  19.525  16.749
   37   2HB   PRO   6          1HB       PRO   6  29.638  18.680  15.997
   38   1HG   PRO   6          2HG       PRO   6  30.181  21.571  15.853
   39   2HG   PRO   6          1HG       PRO   6  29.159  20.568  14.828
   40   1HD   PRO   6          2HD       PRO   6  28.372  22.299  16.944
   41   2HD   PRO   6          1HD       PRO   6  27.288  21.306  15.961
   42    H    TRP   7           H        TRP   7  30.232  21.557  18.351
   43    HA   TRP   7           HA       TRP   7  32.301  20.763  20.243
   44   1HB   TRP   7          2HB       TRP   7  32.409  23.421  20.583
   45   2HB   TRP   7          1HB       TRP   7  32.791  22.710  18.988
   46    HD1  TRP   7           HD1      TRP   7  29.169  23.163  19.999
   47    HE1  TRP   7           HE1      TRP   7  28.230  24.928  18.438
   48    HE3  TRP   7           HE3      TRP   7  33.331  24.666  17.713
   49    HZ2  TRP   7           HZ2      TRP   7  29.054  26.796  16.474
   50    HZ3  TRP   7           HZ3      TRP   7  33.312  26.437  15.989
   51    HH2  TRP   7           HH2      TRP   7  31.156  27.498  15.381
   52    H    CY3   8           H        CYS   8  31.158  19.657  21.860
   53    HA   CY3   8           HA       CYS   8  29.603  21.361  23.775
   54   1HB   CY3   8          1HB       CYS   8  28.294  19.537  23.049
   55   2HB   CY3   8          2HB       CYS   8  28.848  19.028  24.618
   56   1HN1  CY3   8          1H        CYS   8  30.250  19.006  25.844
   57   2HN1  CY3   8          2H        CYS   8  31.804  19.397  26.319
  Start of MODEL    7
    1   1H    GLY   1          1H        GLY   1  28.250  15.127  15.632
    2   2H    GLY   1          2H        GLY   1  26.614  15.197  15.199
    3   3H    GLY   1          3H        GLY   1  27.081  14.413  16.633
    4   1HA   GLY   1          2HA       GLY   1  28.024  17.059  16.667
    5   2HA   GLY   1          1HA       GLY   1  26.293  17.047  16.286
    6    H    CYS   2           H        CYS   2  26.568  18.100  18.622
    7    HA   CYS   2           HA       CYS   2  26.084  15.938  20.614
    8   1HB   CYS   2          2HB       CYS   2  28.169  17.883  20.562
    9   2HB   CYS   2          1HB       CYS   2  26.982  18.555  21.642
   10    HA   HYP   3           HA          -99999  22.253  17.687  21.362
   11   1HB   HYP   3          1HB          -99999  21.689  17.902  23.586
   12   2HB   HYP   3          2HB          -99999  22.748  19.274  23.831
   13   1HD   HYP   3          1HD          -99999  25.515  16.524  22.905
   14   2HD   HYP   3          2HD          -99999  25.645  18.228  23.297
   15    HOD  HYP   3           HOD         -99999  23.179  15.633  24.602
   16    HG   HYP   3           HG          -99999  24.021  17.518  25.003
   17    H    DTR   4           HN          -99999  22.107  18.966  19.633
   18    HA   DTR   4           HA          -99999  22.043  21.889  20.031
   19   1HB   DTR   4          1HB          -99999  21.146  20.328  17.552
   20   2HB   DTR   4          2HB          -99999  20.726  21.976  17.963
   21    HD1  DTR   4           HD1         -99999  19.310  18.561  18.152
   22    HE1  DTR   4           HE1         -99999  17.425  18.589  19.814
   23    HZ2  DTR   4           HZ2         -99999  16.296  20.253  21.898
   24    HH2  DTR   4           HH2         -99999  16.739  22.433  22.958
   25    HZ3  DTR   4           HZ3         -99999  18.657  23.814  22.193
   26    HE3  DTR   4           HE3         -99999  20.114  22.998  20.384
   27    H    GLN   5           H        GLN   5  24.626  20.963  20.027
   28    HA   GLN   5           HA       GLN   5  25.638  21.418  17.288
   29   1HB   GLN   5          2HB       GLN   5  26.632  22.985  19.746
   30   2HB   GLN   5          1HB       GLN   5  27.187  23.232  18.117
   31   1HG   GLN   5          2HG       GLN   5  24.721  23.819  17.493
   32   2HG   GLN   5          1HG       GLN   5  24.442  23.932  19.223
   33   1HE2  GLN   5          1HE2      GLN   5  24.815  26.004  16.847
   34   2HE2  GLN   5          2HE2      GLN   5  25.812  27.172  17.563
   35    HA   PRO   6           HA       PRO   6  28.740  18.540  18.169
   36   1HB   PRO   6          2HB       PRO   6  30.989  19.707  16.871
   37   2HB   PRO   6          1HB       PRO   6  29.781  18.660  16.175
   38   1HG   PRO   6          2HG       PRO   6  30.120  21.476  15.648
   39   2HG   PRO   6          1HG       PRO   6  29.031  20.350  14.855
   40   1HD   PRO   6          2HD       PRO   6  28.469  22.326  16.881
   41   2HD   PRO   6          1HD       PRO   6  27.277  21.364  15.983
   42    H    TRP   7           H        TRP   7  30.175  21.648  18.419
   43    HA   TRP   7           HA       TRP   7  32.241  20.951  20.269
   44   1HB   TRP   7          2HB       TRP   7  32.057  23.596  20.735
   45   2HB   TRP   7          1HB       TRP   7  32.767  22.991  19.271
   46    HD1  TRP   7           HD1      TRP   7  29.484  24.165  20.666
   47    HE1  TRP   7           HE1      TRP   7  28.183  25.212  18.751
   48    HE3  TRP   7           HE3      TRP   7  32.584  23.142  16.921
   49    HZ2  TRP   7           HZ2      TRP   7  28.417  25.593  15.862
   50    HZ3  TRP   7           HZ3      TRP   7  32.104  23.809  14.593
   51    HH2  TRP   7           HH2      TRP   7  30.020  25.037  14.060
   52    H    CY3   8           H        CYS   8  31.155  19.654  21.819
   53    HA   CY3   8           HA       CYS   8  29.716  21.206  23.945
   54   1HB   CY3   8          1HB       CYS   8  28.345  19.358  23.391
   55   2HB   CY3   8          2HB       CYS   8  29.249  18.789  24.780
   56   1HN1  CY3   8          1H        CYS   8  31.797  22.053  24.706
   57   2HN1  CY3   8          2H        CYS   8  32.913  21.057  25.494
  Start of MODEL    8
    1   1H    GLY   1          1H        GLY   1  26.370  14.863  15.294
    2   2H    GLY   1          2H        GLY   1  26.938  14.215  16.728
    3   3H    GLY   1          3H        GLY   1  28.033  14.625  15.523
    4   1HA   GLY   1          2HA       GLY   1  28.213  16.661  16.506
    5   2HA   GLY   1          1HA       GLY   1  26.485  16.909  16.167
    6    H    CYS   2           H        CYS   2  26.377  17.986  18.441
    7    HA   CYS   2           HA       CYS   2  26.105  15.825  20.502
    8   1HB   CYS   2          2HB       CYS   2  28.028  17.979  20.426
    9   2HB   CYS   2          1HB       CYS   2  26.847  18.443  21.598
   10    HA   HYP   3           HA          -99999  22.186  17.767  21.364
   11   1HB   HYP   3          1HB          -99999  21.769  17.707  23.599
   12   2HB   HYP   3          2HB          -99999  22.699  19.180  23.856
   13   1HD   HYP   3          1HD          -99999  24.859  15.854  22.760
   14   2HD   HYP   3          2HD          -99999  25.821  17.290  23.060
   15    HOD  HYP   3           HOD         -99999  23.403  16.331  25.585
   16    HG   HYP   3           HG          -99999  24.437  17.946  24.784
   17    H    DTR   4           HN          -99999  22.024  19.219  19.823
   18    HA   DTR   4           HA          -99999  22.421  22.058  20.436
   19   1HB   DTR   4          1HB          -99999  20.843  20.643  18.237
   20   2HB   DTR   4          2HB          -99999  21.005  22.371  18.305
   21    HD1  DTR   4           HD1         -99999  18.833  19.646  19.613
   22    HE1  DTR   4           HE1         -99999  17.349  20.668  21.386
   23    HZ2  DTR   4           HZ2         -99999  17.085  23.062  22.966
   24    HH2  DTR   4           HH2         -99999  18.259  25.231  23.239
   25    HZ3  DTR   4           HZ3         -99999  20.260  25.739  21.905
   26    HE3  DTR   4           HE3         -99999  21.102  24.071  20.277
   27    H    GLN   5           H        GLN   5  24.779  20.982  20.087
   28    HA   GLN   5           HA       GLN   5  25.596  21.421  17.277
   29   1HB   GLN   5          2HB       GLN   5  27.169  22.905  19.474
   30   2HB   GLN   5          1HB       GLN   5  26.945  23.377  17.806
   31   1HG   GLN   5          2HG       GLN   5  24.505  23.960  18.381
   32   2HG   GLN   5          1HG       GLN   5  25.002  23.782  20.065
   33   1HE2  GLN   5          1HE2      GLN   5  25.769  25.589  17.063
   34   2HE2  GLN   5          2HE2      GLN   5  26.504  26.882  17.904
   35    HA   PRO   6           HA       PRO   6  28.851  18.620  17.864
   36   1HB   PRO   6          2HB       PRO   6  31.123  19.921  16.740
   37   2HB   PRO   6          1HB       PRO   6  29.888  18.981  15.858
   38   1HG   PRO   6          2HG       PRO   6  30.281  21.878  15.803
   39   2HG   PRO   6          1HG       PRO   6  29.295  20.888  14.758
   40   1HD   PRO   6          2HD       PRO   6  28.472  22.512  16.921
   41   2HD   PRO   6          1HD       PRO   6  27.401  21.579  15.888
   42    H    TRP   7           H        TRP   7  30.403  21.719  18.344
   43    HA   TRP   7           HA       TRP   7  32.224  20.853  20.353
   44   1HB   TRP   7          2HB       TRP   7  32.638  23.211  20.781
   45   2HB   TRP   7          1HB       TRP   7  32.371  23.093  19.000
   46    HD1  TRP   7           HD1      TRP   7  29.206  23.220  19.124
   47    HE1  TRP   7           HE1      TRP   7  28.140  25.468  19.804
   48    HE3  TRP   7           HE3      TRP   7  33.039  25.366  21.498
   49    HZ2  TRP   7           HZ2      TRP   7  28.780  27.863  21.144
   50    HZ3  TRP   7           HZ3      TRP   7  32.855  27.627  22.489
   51    HH2  TRP   7           HH2      TRP   7  30.719  28.865  22.314
   52    H    CY3   8           H        CYS   8  31.453  19.826  22.154
   53    HA   CY3   8           HA       CYS   8  29.288  21.091  23.717
   54   1HB   CY3   8          1HB       CYS   8  28.318  19.054  23.692
   55   2HB   CY3   8          2HB       CYS   8  29.619  18.523  24.760
   56   1HN1  CY3   8          1H        CYS   8  29.841  21.666  25.933
   57   2HN1  CY3   8          2H        CYS   8  31.363  21.369  26.540
  Start of MODEL    9
    1   1H    GLY   1          1H        GLY   1  26.294  17.830  15.695
    2   2H    GLY   1          2H        GLY   1  25.285  16.985  16.749
    3   3H    GLY   1          3H        GLY   1  25.733  16.276  15.297
    4   1HA   GLY   1          2HA       GLY   1  27.452  15.325  16.238
    5   2HA   GLY   1          1HA       GLY   1  28.088  16.911  16.651
    6    H    CYS   2           H        CYS   2  26.631  17.969  18.610
    7    HA   CYS   2           HA       CYS   2  26.223  15.816  20.648
    8   1HB   CYS   2          2HB       CYS   2  28.227  17.859  20.530
    9   2HB   CYS   2          1HB       CYS   2  27.066  18.456  21.655
   10    HA   HYP   3           HA          -99999  22.350  17.865  21.713
   11   1HB   HYP   3          1HB          -99999  22.112  18.267  23.887
   12   2HB   HYP   3          2HB          -99999  23.039  19.742  23.780
   13   1HD   HYP   3          1HD          -99999  24.810  16.108  23.157
   14   2HD   HYP   3          2HD          -99999  26.061  17.358  23.149
   15    HOD  HYP   3           HOD         -99999  23.538  16.287  24.682
   16    HG   HYP   3           HG          -99999  24.952  18.708  24.683
   17    H    DTR   4           HN          -99999  22.272  18.884  19.800
   18    HA   DTR   4           HA          -99999  22.300  21.822  19.933
   19   1HB   DTR   4          1HB          -99999  21.041  19.848  17.952
   20   2HB   DTR   4          2HB          -99999  20.984  21.575  17.713
   21    HD1  DTR   4           HD1         -99999  19.056  18.863  19.368
   22    HE1  DTR   4           HE1         -99999  17.392  19.943  20.938
   23    HZ2  DTR   4           HZ2         -99999  16.794  22.460  22.129
   24    HH2  DTR   4           HH2         -99999  17.678  24.777  22.138
   25    HZ3  DTR   4           HZ3         -99999  19.689  25.336  20.793
   26    HE3  DTR   4           HE3         -99999  20.797  23.581  19.455
   27    H    GLN   5           H        GLN   5  24.712  21.067  20.008
   28    HA   GLN   5           HA       GLN   5  25.760  21.307  17.231
   29   1HB   GLN   5          2HB       GLN   5  27.272  22.717  19.462
   30   2HB   GLN   5          1HB       GLN   5  27.133  23.199  17.789
   31   1HG   GLN   5          2HG       GLN   5  24.710  23.433  19.649
   32   2HG   GLN   5          1HG       GLN   5  25.946  24.670  19.569
   33   1HE2  GLN   5          1HE2      GLN   5  24.077  26.086  18.676
   34   2HE2  GLN   5          2HE2      GLN   5  23.755  25.947  17.023
   35    HA   PRO   6           HA       PRO   6  29.069  18.479  17.605
   36   1HB   PRO   6          2HB       PRO   6  30.879  20.572  16.573
   37   2HB   PRO   6          1HB       PRO   6  30.572  18.977  15.994
   38   1HG   PRO   6          2HG       PRO   6  29.586  21.246  14.777
   39   2HG   PRO   6          1HG       PRO   6  28.763  19.708  14.649
   40   1HD   PRO   6          2HD       PRO   6  28.135  22.072  16.336
   41   2HD   PRO   6          1HD       PRO   6  27.000  20.848  15.705
   42    H    TRP   7           H        TRP   7  29.872  21.637  18.593
   43    HA   TRP   7           HA       TRP   7  31.945  20.632  20.441
   44   1HB   TRP   7          2HB       TRP   7  32.492  23.026  20.838
   45   2HB   TRP   7          1HB       TRP   7  32.517  22.586  19.165
   46    HD1  TRP   7           HD1      TRP   7  30.492  23.466  17.653
   47    HE1  TRP   7           HE1      TRP   7  29.146  25.619  17.955
   48    HE3  TRP   7           HE3      TRP   7  31.585  24.459  22.401
   49    HZ2  TRP   7           HZ2      TRP   7  28.596  27.593  20.020
   50    HZ3  TRP   7           HZ3      TRP   7  30.700  26.445  23.568
   51    HH2  TRP   7           HH2      TRP   7  29.199  28.019  22.376
   52    H    CY3   8           H        CYS   8  31.361  19.830  22.240
   53    HA   CY3   8           HA       CYS   8  29.368  21.179  24.001
   54   1HB   CY3   8          1HB       CYS   8  28.342  19.127  23.833
   55   2HB   CY3   8          2HB       CYS   8  29.550  18.632  24.990
   56   1HN1  CY3   8          1H        CYS   8  30.044  20.613  26.426
   57   2HN1  CY3   8          2H        CYS   8  31.707  20.704  26.745
  Start of MODEL   10
    1   1H    GLY   1          1H        GLY   1  27.026  14.367  16.650
    2   2H    GLY   1          2H        GLY   1  28.274  14.800  15.630
    3   3H    GLY   1          3H        GLY   1  26.690  15.168  15.172
    4   1HA   GLY   1          2HA       GLY   1  28.421  16.753  16.669
    5   2HA   GLY   1          1HA       GLY   1  26.757  17.145  16.221
    6    H    CYS   2           H        CYS   2  26.618  18.049  18.575
    7    HA   CYS   2           HA       CYS   2  26.111  15.852  20.513
    8   1HB   CYS   2          2HB       CYS   2  28.097  17.952  20.585
    9   2HB   CYS   2          1HB       CYS   2  26.861  18.428  21.722
   10    HA   HYP   3           HA          -99999  22.182  17.754  21.119
   11   1HB   HYP   3          1HB          -99999  21.678  17.401  23.289
   12   2HB   HYP   3          2HB          -99999  22.081  19.108  23.609
   13   1HD   HYP   3          1HD          -99999  24.612  15.975  22.899
   14   2HD   HYP   3          2HD          -99999  25.709  17.346  23.127
   15    HOD  HYP   3           HOD         -99999  23.901  16.059  24.988
   16    HG   HYP   3           HG          -99999  24.191  18.525  24.509
   17    H    DTR   4           HN          -99999  21.927  19.319  19.748
   18    HA   DTR   4           HA          -99999  22.355  22.083  20.393
   19   1HB   DTR   4          1HB          -99999  20.751  20.734  18.197
   20   2HB   DTR   4          2HB          -99999  20.825  22.517  18.425
   21    HD1  DTR   4           HD1         -99999  20.783  21.640  21.842
   22    HE1  DTR   4           HE1         -99999  18.447  21.371  22.727
   23    HZ2  DTR   4           HZ2         -99999  15.754  20.981  21.787
   24    HH2  DTR   4           HH2         -99999  14.546  20.727  19.633
   25    HZ3  DTR   4           HZ3         -99999  15.828  20.819  17.505
   26    HE3  DTR   4           HE3         -99999  18.286  21.150  17.506
   27    H    GLN   5           H        GLN   5  24.644  21.020  20.105
   28    HA   GLN   5           HA       GLN   5  25.548  21.418  17.333
   29   1HB   GLN   5          2HB       GLN   5  27.253  22.924  19.245
   30   2HB   GLN   5          1HB       GLN   5  26.710  23.406  17.687
   31   1HG   GLN   5          2HG       GLN   5  24.553  24.086  18.602
   32   2HG   GLN   5          1HG       GLN   5  24.977  23.524  20.182
   33   1HE2  GLN   5          1HE2      GLN   5  25.593  25.257  21.468
   34   2HE2  GLN   5          2HE2      GLN   5  26.451  26.583  20.927
   35    HA   PRO   6           HA       PRO   6  28.732  18.534  18.089
   36   1HB   PRO   6          2HB       PRO   6  30.972  19.703  16.823
   37   2HB   PRO   6          1HB       PRO   6  29.734  18.736  16.047
   38   1HG   PRO   6          2HG       PRO   6  30.070  21.629  15.834
   39   2HG   PRO   6          1HG       PRO   6  29.197  20.554  14.805
   40   1HD   PRO   6          2HD       PRO   6  28.121  22.306  16.740
   41   2HD   PRO   6          1HD       PRO   6  27.204  21.073  15.853
   42    H    TRP   7           H        TRP   7  30.441  21.572  18.331
   43    HA   TRP   7           HA       TRP   7  32.289  20.758  20.297
   44   1HB   TRP   7          2HB       TRP   7  32.696  23.170  20.587
   45   2HB   TRP   7          1HB       TRP   7  32.548  22.843  18.913
   46    HD1  TRP   7           HD1      TRP   7  29.770  23.285  18.119
   47    HE1  TRP   7           HE1      TRP   7  28.476  25.382  18.715
   48    HE3  TRP   7           HE3      TRP   7  32.428  24.910  21.981
   49    HZ2  TRP   7           HZ2      TRP   7  28.495  27.512  20.610
   50    HZ3  TRP   7           HZ3      TRP   7  31.843  26.939  23.233
   51    HH2  TRP   7           HH2      TRP   7  29.872  28.249  22.522
   52    H    CY3   8           H        CYS   8  31.284  19.591  21.951
   53    HA   CY3   8           HA       CYS   8  29.446  21.154  23.737
   54   1HB   CY3   8          1HB       CYS   8  28.348  19.133  23.588
   55   2HB   CY3   8          2HB       CYS   8  29.468  18.652  24.838
   56   1HN1  CY3   8          1H        CYS   8  30.101  21.037  26.144
   57   2HN1  CY3   8          2H        CYS   8  31.674  21.037  26.438
  Start of MODEL   11
    1   1H    GLY   1          1H        GLY   1  25.454  16.925  16.924
    2   2H    GLY   1          2H        GLY   1  25.898  16.307  15.440
    3   3H    GLY   1          3H        GLY   1  26.453  17.829  15.906
    4   1HA   GLY   1          2HA       GLY   1  27.586  15.283  16.393
    5   2HA   GLY   1          1HA       GLY   1  28.275  16.850  16.808
    6    H    CYS   2           H        CYS   2  26.679  17.954  18.695
    7    HA   CYS   2           HA       CYS   2  26.255  15.810  20.741
    8   1HB   CYS   2          2HB       CYS   2  28.145  18.010  20.733
    9   2HB   CYS   2          1HB       CYS   2  26.873  18.503  21.800
   10    HA   HYP   3           HA          -99999  22.260  17.655  21.136
   11   1HB   HYP   3          1HB          -99999  21.625  17.460  23.298
   12   2HB   HYP   3          2HB          -99999  22.080  19.149  23.469
   13   1HD   HYP   3          1HD          -99999  24.744  16.064  23.100
   14   2HD   HYP   3          2HD          -99999  25.709  17.552  23.271
   15    HOD  HYP   3           HOD         -99999  23.800  16.763  25.719
   16    HG   HYP   3           HG          -99999  24.071  18.616  24.591
   17    H    DTR   4           HN          -99999  22.032  19.113  19.625
   18    HA   DTR   4           HA          -99999  22.357  21.953  20.163
   19   1HB   DTR   4          1HB          -99999  20.939  20.545  17.870
   20   2HB   DTR   4          2HB          -99999  20.844  22.264  18.205
   21    HD1  DTR   4           HD1         -99999  20.705  20.939  21.572
   22    HE1  DTR   4           HE1         -99999  18.332  20.534  22.252
   23    HZ2  DTR   4           HZ2         -99999  15.685  20.262  21.089
   24    HH2  DTR   4           HH2         -99999  14.638  20.367  18.838
   25    HZ3  DTR   4           HZ3         -99999  16.034  20.788  16.843
   26    HE3  DTR   4           HE3         -99999  18.482  21.105  17.087
   27    H    GLN   5           H        GLN   5  24.712  20.976  19.985
   28    HA   GLN   5           HA       GLN   5  25.644  21.197  17.214
   29   1HB   GLN   5          2HB       GLN   5  27.367  22.886  18.988
   30   2HB   GLN   5          1HB       GLN   5  26.609  23.328  17.461
   31   1HG   GLN   5          2HG       GLN   5  25.786  24.846  19.120
   32   2HG   GLN   5          1HG       GLN   5  24.455  23.778  18.703
   33   1HE2  GLN   5          1HE2      GLN   5  23.494  24.142  20.866
   34   2HE2  GLN   5          2HE2      GLN   5  24.193  23.441  22.229
   35    HA   PRO   6           HA       PRO   6  28.875  18.524  17.802
   36   1HB   PRO   6          2HB       PRO   6  31.092  19.757  16.607
   37   2HB   PRO   6          1HB       PRO   6  29.811  18.901  15.806
   38   1HG   PRO   6          2HG       PRO   6  30.261  21.775  15.764
   39   2HG   PRO   6          1HG       PRO   6  29.244  20.804  14.720
   40   1HD   PRO   6          2HD       PRO   6  28.455  22.435  16.951
   41   2HD   PRO   6          1HD       PRO   6  27.378  21.491  15.915
   42    H    TRP   7           H        TRP   7  29.899  21.594  18.517
   43    HA   TRP   7           HA       TRP   7  32.096  20.811  20.267
   44   1HB   TRP   7          2HB       TRP   7  32.046  23.327  20.975
   45   2HB   TRP   7          1HB       TRP   7  32.408  22.985  19.285
   46    HD1  TRP   7           HD1      TRP   7  30.564  23.607  17.502
   47    HE1  TRP   7           HE1      TRP   7  28.634  25.252  17.645
   48    HE3  TRP   7           HE3      TRP   7  30.396  24.160  22.437
   49    HZ2  TRP   7           HZ2      TRP   7  27.138  26.693  19.689
   50    HZ3  TRP   7           HZ3      TRP   7  28.758  25.652  23.517
   51    HH2  TRP   7           HH2      TRP   7  27.141  26.912  22.155
   52    H    CY3   8           H        CYS   8  31.740  19.881  22.135
   53    HA   CY3   8           HA       CYS   8  29.381  20.649  23.772
   54   1HB   CY3   8          1HB       CYS   8  30.681  18.341  24.804
   55   2HB   CY3   8          2HB       CYS   8  30.554  18.087  23.098
   56   1HN1  CY3   8          1H        CYS   8  32.411  21.648  23.486
   57   2HN1  CY3   8          2H        CYS   8  32.882  21.818  24.998
  Start of MODEL   12
    1   1H    GLY   1          1H        GLY   1  27.086  14.237  15.584
    2   2H    GLY   1          2H        GLY   1  27.557  13.997  17.164
    3   3H    GLY   1          3H        GLY   1  28.694  14.555  16.045
    4   1HA   GLY   1          2HA       GLY   1  28.156  16.673  16.547
    5   2HA   GLY   1          1HA       GLY   1  26.471  16.330  16.107
    6    H    CYS   2           H        CYS   2  26.498  17.950  18.401
    7    HA   CYS   2           HA       CYS   2  26.042  15.910  20.536
    8   1HB   CYS   2          2HB       CYS   2  28.051  18.031  20.449
    9   2HB   CYS   2          1HB       CYS   2  26.865  18.429  21.661
   10    HA   HYP   3           HA          -99999  22.170  17.747  20.984
   11   1HB   HYP   3          1HB          -99999  21.425  17.630  23.162
   12   2HB   HYP   3          2HB          -99999  22.497  18.930  23.656
   13   1HD   HYP   3          1HD          -99999  24.836  15.808  22.472
   14   2HD   HYP   3          2HD          -99999  25.534  17.300  23.123
   15    HOD  HYP   3           HOD         -99999  23.414  15.061  23.909
   16    HG   HYP   3           HG          -99999  23.763  17.219  24.722
   17    H    DTR   4           HN          -99999  21.809  19.434  19.711
   18    HA   DTR   4           HA          -99999  22.500  22.124  20.648
   19   1HB   DTR   4          1HB          -99999  20.682  21.174  18.379
   20   2HB   DTR   4          2HB          -99999  20.947  22.872  18.776
   21    HD1  DTR   4           HD1         -99999  18.601  20.137  19.585
   22    HE1  DTR   4           HE1         -99999  17.461  20.677  21.755
   23    HZ2  DTR   4           HZ2         -99999  17.686  22.474  24.009
   24    HH2  DTR   4           HH2         -99999  19.146  24.310  24.785
   25    HZ3  DTR   4           HZ3         -99999  21.072  25.026  23.385
   26    HE3  DTR   4           HE3         -99999  21.513  23.900  21.244
   27    H    GLN   5           H        GLN   5  24.667  20.957  20.126
   28    HA   GLN   5           HA       GLN   5  25.496  21.379  17.363
   29   1HB   GLN   5          2HB       GLN   5  27.448  23.037  18.670
   30   2HB   GLN   5          1HB       GLN   5  26.112  23.642  17.706
   31   1HG   GLN   5          2HG       GLN   5  25.813  24.835  19.701
   32   2HG   GLN   5          1HG       GLN   5  24.783  23.507  20.092
   33   1HE2  GLN   5          1HE2      GLN   5  26.777  21.493  20.771
   34   2HE2  GLN   5          2HE2      GLN   5  27.633  22.089  22.091
   35    HA   PRO   6           HA       PRO   6  28.798  18.685  17.821
   36   1HB   PRO   6          2HB       PRO   6  30.972  20.070  16.658
   37   2HB   PRO   6          1HB       PRO   6  29.794  19.085  15.857
   38   1HG   PRO   6          2HG       PRO   6  29.951  22.014  15.814
   39   2HG   PRO   6          1HG       PRO   6  29.124  20.929  14.698
   40   1HD   PRO   6          2HD       PRO   6  27.972  22.497  16.719
   41   2HD   PRO   6          1HD       PRO   6  27.116  21.249  15.804
   42    H    TRP   7           H        TRP   7  30.054  21.848  18.423
   43    HA   TRP   7           HA       TRP   7  32.086  20.973  20.262
   44   1HB   TRP   7          2HB       TRP   7  31.940  23.587  20.884
   45   2HB   TRP   7          1HB       TRP   7  32.716  23.021  19.434
   46    HD1  TRP   7           HD1      TRP   7  29.350  24.204  20.642
   47    HE1  TRP   7           HE1      TRP   7  28.288  25.531  18.734
   48    HE3  TRP   7           HE3      TRP   7  32.786  23.450  17.111
   49    HZ2  TRP   7           HZ2      TRP   7  28.815  26.177  15.952
   50    HZ3  TRP   7           HZ3      TRP   7  32.568  24.397  14.833
   51    HH2  TRP   7           HH2      TRP   7  30.557  25.762  14.264
   52    H    CY3   8           H        CYS   8  31.215  19.685  21.865
   53    HA   CY3   8           HA       CYS   8  29.543  21.081  23.920
   54   1HB   CY3   8          1HB       CYS   8  28.327  19.165  23.395
   55   2HB   CY3   8          2HB       CYS   8  29.302  18.492  24.641
   56   1HN1  CY3   8          1H        CYS   8  30.438  19.021  25.994
   57   2HN1  CY3   8          2H        CYS   8  32.017  19.427  26.311
  Start of MODEL   13
    1   1H    GLY   1          1H        GLY   1  28.261  15.045  15.506
    2   2H    GLY   1          2H        GLY   1  26.684  14.497  15.237
    3   3H    GLY   1          3H        GLY   1  27.416  14.239  16.728
    4   1HA   GLY   1          2HA       GLY   1  27.475  17.002  16.244
    5   2HA   GLY   1          1HA       GLY   1  25.823  16.395  15.982
    6    H    CYS   2           H        CYS   2  26.399  17.962  18.388
    7    HA   CYS   2           HA       CYS   2  26.083  15.796  20.431
    8   1HB   CYS   2          2HB       CYS   2  28.278  17.615  20.161
    9   2HB   CYS   2          1HB       CYS   2  27.282  18.300  21.400
   10    HA   HYP   3           HA          -99999  22.596  18.093  22.218
   11   1HB   HYP   3          1HB          -99999  22.961  19.079  24.309
   12   2HB   HYP   3          2HB          -99999  24.599  19.554  23.914
   13   1HD   HYP   3          1HD          -99999  24.921  15.818  22.753
   14   2HD   HYP   3          2HD          -99999  26.206  17.005  23.032
   15    HOD  HYP   3           HOD         -99999  22.845  16.468  23.533
   16    HG   HYP   3           HG          -99999  25.020  17.457  25.094
   17    H    DTR   4           HN          -99999  22.492  19.079  20.070
   18    HA   DTR   4           HA          -99999  22.510  22.029  20.352
   19   1HB   DTR   4          1HB          -99999  21.149  20.117  18.377
   20   2HB   DTR   4          2HB          -99999  21.280  21.836  18.070
   21    HD1  DTR   4           HD1         -99999  20.699  20.979  21.691
   22    HE1  DTR   4           HE1         -99999  18.322  21.656  22.192
   23    HZ2  DTR   4           HZ2         -99999  15.916  22.542  20.779
   24    HH2  DTR   4           HH2         -99999  15.201  22.986  18.456
   25    HZ3  DTR   4           HZ3         -99999  16.798  22.677  16.583
   26    HE3  DTR   4           HE3         -99999  19.112  21.917  17.058
   27    H    GLN   5           H        GLN   5  25.075  20.888  20.111
   28    HA   GLN   5           HA       GLN   5  25.783  21.433  17.302
   29   1HB   GLN   5          2HB       GLN   5  26.998  22.834  19.764
   30   2HB   GLN   5          1HB       GLN   5  27.694  23.003  18.181
   31   1HG   GLN   5          2HG       GLN   5  26.330  24.871  18.096
   32   2HG   GLN   5          1HG       GLN   5  25.117  23.727  17.577
   33   1HE2  GLN   5          1HE2      GLN   5  23.231  23.887  18.772
   34   2HE2  GLN   5          2HE2      GLN   5  23.145  24.417  20.385
   35    HA   PRO   6           HA       PRO   6  29.277  18.670  17.400
   36   1HB   PRO   6          2HB       PRO   6  30.803  21.083  16.529
   37   2HB   PRO   6          1HB       PRO   6  30.813  19.466  15.905
   38   1HG   PRO   6          2HG       PRO   6  29.465  21.490  14.627
   39   2HG   PRO   6          1HG       PRO   6  28.865  19.837  14.573
   40   1HD   PRO   6          2HD       PRO   6  27.917  22.139  16.194
   41   2HD   PRO   6          1HD       PRO   6  26.964  20.752  15.612
   42    H    TRP   7           H        TRP   7  29.711  21.866  18.614
   43    HA   TRP   7           HA       TRP   7  31.779  20.943  20.517
   44   1HB   TRP   7          2HB       TRP   7  31.361  23.640  21.142
   45   2HB   TRP   7          1HB       TRP   7  32.563  23.017  20.071
   46    HD1  TRP   7           HD1      TRP   7  32.133  23.234  17.468
   47    HE1  TRP   7           HE1      TRP   7  30.622  24.887  16.242
   48    HE3  TRP   7           HE3      TRP   7  29.254  24.749  21.251
   49    HZ2  TRP   7           HZ2      TRP   7  28.435  26.681  16.772
   50    HZ3  TRP   7           HZ3      TRP   7  27.464  26.424  20.943
   51    HH2  TRP   7           HH2      TRP   7  27.052  27.395  18.700
   52    H    CY3   8           H        CYS   8  30.915  19.773  22.089
   53    HA   CY3   8           HA       CYS   8  28.690  20.895  23.740
   54   1HB   CY3   8          1HB       CYS   8  27.984  18.749  23.468
   55   2HB   CY3   8          2HB       CYS   8  29.097  18.416  24.759
   56   1HN1  CY3   8          1H        CYS   8  32.114  20.290  23.737
   57   2HN1  CY3   8          2H        CYS   8  32.365  20.611  25.384
  Start of MODEL   14
    1   1H    GLY   1          1H        GLY   1  28.578  15.469  15.623
    2   2H    GLY   1          2H        GLY   1  27.083  14.748  15.218
    3   3H    GLY   1          3H        GLY   1  27.776  14.542  16.769
    4   1HA   GLY   1          2HA       GLY   1  27.572  17.289  16.325
    5   2HA   GLY   1          1HA       GLY   1  25.992  16.537  16.007
    6    H    CYS   2           H        CYS   2  26.496  18.122  18.436
    7    HA   CYS   2           HA       CYS   2  26.235  15.941  20.466
    8   1HB   CYS   2          2HB       CYS   2  28.322  17.850  20.231
    9   2HB   CYS   2          1HB       CYS   2  27.287  18.537  21.424
   10    HA   HYP   3           HA          -99999  22.569  17.898  21.979
   11   1HB   HYP   3          1HB          -99999  22.479  18.427  24.164
   12   2HB   HYP   3          2HB          -99999  23.707  19.676  24.050
   13   1HD   HYP   3          1HD          -99999  25.540  16.226  22.924
   14   2HD   HYP   3          2HD          -99999  26.370  17.777  23.100
   15    HOD  HYP   3           HOD         -99999  23.289  16.263  23.930
   16    HG   HYP   3           HG          -99999  25.165  18.090  25.069
   17    H    DTR   4           HN          -99999  22.372  18.975  20.035
   18    HA   DTR   4           HA          -99999  22.267  21.912  20.317
   19   1HB   DTR   4          1HB          -99999  21.263  20.358  17.900
   20   2HB   DTR   4          2HB          -99999  20.689  21.896  18.512
   21    HD1  DTR   4           HD1         -99999  19.383  18.610  18.149
   22    HE1  DTR   4           HE1         -99999  17.768  18.099  19.972
   23    HZ2  DTR   4           HZ2         -99999  16.975  19.031  22.594
   24    HH2  DTR   4           HH2         -99999  17.587  20.816  24.196
   25    HZ3  DTR   4           HZ3         -99999  19.393  22.411  23.620
   26    HE3  DTR   4           HE3         -99999  20.570  22.220  21.470
   27    H    GLN   5           H        GLN   5  24.876  20.992  20.100
   28    HA   GLN   5           HA       GLN   5  25.612  21.528  17.291
   29   1HB   GLN   5          2HB       GLN   5  27.218  22.974  19.456
   30   2HB   GLN   5          1HB       GLN   5  26.841  23.530  17.845
   31   1HG   GLN   5          2HG       GLN   5  24.434  23.949  18.580
   32   2HG   GLN   5          1HG       GLN   5  24.948  23.584  20.224
   33   1HE2  GLN   5          1HE2      GLN   5  26.065  25.646  17.477
   34   2HE2  GLN   5          2HE2      GLN   5  26.482  26.951  18.490
   35    HA   PRO   6           HA       PRO   6  28.759  18.731  17.243
   36   1HB   PRO   6          2HB       PRO   6  31.041  20.373  16.514
   37   2HB   PRO   6          1HB       PRO   6  30.035  19.357  15.518
   38   1HG   PRO   6          2HG       PRO   6  30.048  22.181  15.445
   39   2HG   PRO   6          1HG       PRO   6  28.910  21.126  14.627
   40   1HD   PRO   6          2HD       PRO   6  28.578  22.694  17.067
   41   2HD   PRO   6          1HD       PRO   6  27.299  22.012  16.036
   42    H    TRP   7           H        TRP   7  30.024  21.551  18.574
   43    HA   TRP   7           HA       TRP   7  31.846  20.144  20.435
   44   1HB   TRP   7          2HB       TRP   7  32.215  22.797  21.057
   45   2HB   TRP   7          1HB       TRP   7  32.992  22.053  19.688
   46    HD1  TRP   7           HD1      TRP   7  32.109  22.658  17.297
   47    HE1  TRP   7           HE1      TRP   7  30.660  24.619  16.536
   48    HE3  TRP   7           HE3      TRP   7  30.367  24.181  21.711
   49    HZ2  TRP   7           HZ2      TRP   7  28.946  26.642  17.671
   50    HZ3  TRP   7           HZ3      TRP   7  28.852  26.128  21.910
   51    HH2  TRP   7           HH2      TRP   7  28.132  27.360  19.904
   52    H    CY3   8           H        CYS   8  31.274  19.696  22.425
   53    HA   CY3   8           HA       CYS   8  28.777  20.858  23.567
   54   1HB   CY3   8          1HB       CYS   8  28.247  18.720  23.998
   55   2HB   CY3   8          2HB       CYS   8  29.656  18.526  24.992
   56   1HN1  CY3   8          1H        CYS   8  32.056  19.766  24.622
   57   2HN1  CY3   8          2H        CYS   8  32.140  20.833  25.918
  Start of MODEL   15
    1   1H    GLY   1          1H        GLY   1  28.797  15.404  15.876
    2   2H    GLY   1          2H        GLY   1  27.284  14.807  15.430
    3   3H    GLY   1          3H        GLY   1  27.835  14.526  16.992
    4   1HA   GLY   1          2HA       GLY   1  27.839  17.295  16.551
    5   2HA   GLY   1          1HA       GLY   1  26.284  16.591  16.080
    6    H    CYS   2           H        CYS   2  26.425  18.155  18.542
    7    HA   CYS   2           HA       CYS   2  26.061  15.959  20.556
    8   1HB   CYS   2          2HB       CYS   2  28.117  17.864  20.557
    9   2HB   CYS   2          1HB       CYS   2  26.915  18.648  21.546
   10    HA   HYP   3           HA          -99999  22.154  17.774  21.499
   11   1HB   HYP   3          1HB          -99999  21.741  17.953  23.691
   12   2HB   HYP   3          2HB          -99999  22.568  19.489  23.816
   13   1HD   HYP   3          1HD          -99999  25.159  16.372  22.994
   14   2HD   HYP   3          2HD          -99999  25.805  18.008  23.161
   15    HOD  HYP   3           HOD         -99999  22.895  16.134  24.072
   16    HG   HYP   3           HG          -99999  24.359  18.431  24.906
   17    H    DTR   4           HN          -99999  22.064  18.981  19.653
   18    HA   DTR   4           HA          -99999  21.981  21.915  20.004
   19   1HB   DTR   4          1HB          -99999  21.200  20.383  17.483
   20   2HB   DTR   4          2HB          -99999  20.732  22.005  17.931
   21    HD1  DTR   4           HD1         -99999  19.108  18.980  17.404
   22    HE1  DTR   4           HE1         -99999  17.104  18.735  18.914
   23    HZ2  DTR   4           HZ2         -99999  16.009  19.815  21.328
   24    HH2  DTR   4           HH2         -99999  16.581  21.513  23.023
   25    HZ3  DTR   4           HZ3         -99999  18.664  22.831  22.816
   26    HE3  DTR   4           HE3         -99999  20.182  22.427  20.911
   27    H    GLN   5           H        GLN   5  24.590  20.967  19.989
   28    HA   GLN   5           HA       GLN   5  25.575  21.503  17.261
   29   1HB   GLN   5          2HB       GLN   5  26.703  23.004  19.708
   30   2HB   GLN   5          1HB       GLN   5  26.981  23.402  18.033
   31   1HG   GLN   5          2HG       GLN   5  24.548  24.044  17.760
   32   2HG   GLN   5          1HG       GLN   5  24.294  23.710  19.469
   33   1HE2  GLN   5          1HE2      GLN   5  23.879  25.836  20.233
   34   2HE2  GLN   5          2HE2      GLN   5  25.002  27.108  20.065
   35    HA   PRO   6           HA       PRO   6  28.691  18.561  18.018
   36   1HB   PRO   6          2HB       PRO   6  30.886  20.007  16.776
   37   2HB   PRO   6          1HB       PRO   6  29.924  18.704  16.126
   38   1HG   PRO   6          2HG       PRO   6  29.795  21.406  15.286
   39   2HG   PRO   6          1HG       PRO   6  28.787  20.085  14.742
   40   1HD   PRO   6          2HD       PRO   6  28.149  22.232  16.544
   41   2HD   PRO   6          1HD       PRO   6  27.035  21.083  15.819
   42    H    TRP   7           H        TRP   7  30.219  21.676  18.373
   43    HA   TRP   7           HA       TRP   7  32.182  20.899  20.253
   44   1HB   TRP   7          2HB       TRP   7  32.367  23.241  20.884
   45   2HB   TRP   7          1HB       TRP   7  32.278  23.145  19.154
   46    HD1  TRP   7           HD1      TRP   7  29.063  23.013  19.013
   47    HE1  TRP   7           HE1      TRP   7  27.831  25.169  19.579
   48    HE3  TRP   7           HE3      TRP   7  32.599  25.370  21.617
   49    HZ2  TRP   7           HZ2      TRP   7  28.244  27.632  21.000
   50    HZ3  TRP   7           HZ3      TRP   7  32.217  27.602  22.600
   51    HH2  TRP   7           HH2      TRP   7  30.037  28.736  22.305
   52    H    CY3   8           H        CYS   8  31.809  19.830  22.008
   53    HA   CY3   8           HA       CYS   8  29.677  20.699  23.919
   54   1HB   CY3   8          1HB       CYS   8  30.588  18.034  24.493
   55   2HB   CY3   8          2HB       CYS   8  30.332  18.084  22.783
   56   1HN1  CY3   8          1H        CYS   8  30.473  20.927  26.122
   57   2HN1  CY3   8          2H        CYS   8  32.131  20.875  26.496
  Start of MODEL   16
    1   1H    GLY   1          1H        GLY   1  28.809  14.907  16.101
    2   2H    GLY   1          2H        GLY   1  27.221  14.864  15.504
    3   3H    GLY   1          3H        GLY   1  27.581  14.302  17.067
    4   1HA   GLY   1          2HA       GLY   1  28.490  16.907  16.952
    5   2HA   GLY   1          1HA       GLY   1  26.832  16.902  16.313
    6    H    CYS   2           H        CYS   2  26.578  18.124  18.682
    7    HA   CYS   2           HA       CYS   2  25.910  15.933  20.615
    8   1HB   CYS   2          2HB       CYS   2  27.725  18.286  20.924
    9   2HB   CYS   2          1HB       CYS   2  26.477  18.262  22.118
   10    HA   HYP   3           HA          -99999  21.895  17.744  20.992
   11   1HB   HYP   3          1HB          -99999  21.141  17.805  23.129
   12   2HB   HYP   3          2HB          -99999  22.364  18.960  23.642
   13   1HD   HYP   3          1HD          -99999  24.080  15.529  22.263
   14   2HD   HYP   3          2HD          -99999  25.161  16.714  23.003
   15    HOD  HYP   3           HOD         -99999  22.441  15.362  24.631
   16    HG   HYP   3           HG          -99999  23.518  17.168  24.635
   17    H    DTR   4           HN          -99999  21.857  19.266  19.536
   18    HA   DTR   4           HA          -99999  22.176  22.076  20.355
   19   1HB   DTR   4          1HB          -99999  20.895  20.830  17.873
   20   2HB   DTR   4          2HB          -99999  20.820  22.530  18.273
   21    HD1  DTR   4           HD1         -99999  19.174  19.257  19.027
   22    HE1  DTR   4           HE1         -99999  17.435  19.668  20.797
   23    HZ2  DTR   4           HZ2         -99999  16.560  21.773  22.624
   24    HH2  DTR   4           HH2         -99999  17.217  24.092  23.221
   25    HZ3  DTR   4           HZ3         -99999  19.133  25.161  22.074
   26    HE3  DTR   4           HE3         -99999  20.382  23.920  20.339
   27    H    GLN   5           H        GLN   5  24.622  20.880  20.085
   28    HA   GLN   5           HA       GLN   5  25.590  21.464  17.401
   29   1HB   GLN   5          2HB       GLN   5  27.352  22.884  19.350
   30   2HB   GLN   5          1HB       GLN   5  26.635  23.488  17.894
   31   1HG   GLN   5          2HG       GLN   5  24.819  23.321  20.304
   32   2HG   GLN   5          1HG       GLN   5  26.075  24.529  20.289
   33   1HE2  GLN   5          1HE2      GLN   5  23.214  25.108  20.107
   34   2HE2  GLN   5          2HE2      GLN   5  22.988  25.874  18.609
   35    HA   PRO   6           HA       PRO   6  28.691  18.639  17.995
   36   1HB   PRO   6          2HB       PRO   6  30.900  19.969  16.727
   37   2HB   PRO   6          1HB       PRO   6  29.756  18.867  15.994
   38   1HG   PRO   6          2HG       PRO   6  29.897  21.699  15.523
   39   2HG   PRO   6          1HG       PRO   6  28.820  20.519  14.780
   40   1HD   PRO   6          2HD       PRO   6  28.246  22.435  16.863
   41   2HD   PRO   6          1HD       PRO   6  27.089  21.434  15.984
   42    H    TRP   7           H        TRP   7  30.166  21.717  18.354
   43    HA   TRP   7           HA       TRP   7  32.250  21.079  20.108
   44   1HB   TRP   7          2HB       TRP   7  31.702  23.694  20.843
   45   2HB   TRP   7          1HB       TRP   7  32.609  23.235  19.447
   46    HD1  TRP   7           HD1      TRP   7  31.214  23.134  17.127
   47    HE1  TRP   7           HE1      TRP   7  29.290  24.665  16.429
   48    HE3  TRP   7           HE3      TRP   7  29.872  24.843  21.595
   49    HZ2  TRP   7           HZ2      TRP   7  27.360  26.450  17.649
   50    HZ3  TRP   7           HZ3      TRP   7  28.019  26.461  21.873
   51    HH2  TRP   7           HH2      TRP   7  26.755  27.271  19.896
   52    H    CY3   8           H        CYS   8  31.330  19.523  21.598
   53    HA   CY3   8           HA       CYS   8  29.590  20.635  23.730
   54   1HB   CY3   8          1HB       CYS   8  29.011  18.469  24.118
   55   2HB   CY3   8          2HB       CYS   8  30.656  17.997  24.409
   56   1HN1  CY3   8          1H        CYS   8  31.240  22.245  24.241
   57   2HN1  CY3   8          2H        CYS   8  32.615  21.843  25.160
  Start of MODEL   17
    1   1H    GLY   1          1H        GLY   1  26.366  17.287  15.564
    2   2H    GLY   1          2H        GLY   1  25.492  16.582  16.816
    3   3H    GLY   1          3H        GLY   1  26.065  15.659  15.470
    4   1HA   GLY   1          2HA       GLY   1  27.977  15.299  16.517
    5   2HA   GLY   1          1HA       GLY   1  28.236  16.966  16.811
    6    H    CYS   2           H        CYS   2  26.598  17.895  18.639
    7    HA   CYS   2           HA       CYS   2  26.146  15.806  20.705
    8   1HB   CYS   2          2HB       CYS   2  28.103  17.899  20.727
    9   2HB   CYS   2          1HB       CYS   2  26.814  18.493  21.713
   10    HA   HYP   3           HA          -99999  22.166  17.651  21.075
   11   1HB   HYP   3          1HB          -99999  21.543  17.505  23.277
   12   2HB   HYP   3          2HB          -99999  22.146  19.141  23.543
   13   1HD   HYP   3          1HD          -99999  24.876  16.095  22.943
   14   2HD   HYP   3          2HD          -99999  25.632  17.668  23.185
   15    HOD  HYP   3           HOD         -99999  23.044  16.718  25.559
   16    HG   HYP   3           HG          -99999  24.013  18.336  24.690
   17    H    DTR   4           HN          -99999  21.885  19.146  19.555
   18    HA   DTR   4           HA          -99999  22.308  22.009  20.267
   19   1HB   DTR   4          1HB          -99999  20.739  20.604  18.022
   20   2HB   DTR   4          2HB          -99999  21.056  22.352  17.970
   21    HD1  DTR   4           HD1         -99999  18.499  19.997  19.176
   22    HE1  DTR   4           HE1         -99999  17.085  21.151  20.902
   23    HZ2  DTR   4           HZ2         -99999  17.052  23.489  22.554
   24    HH2  DTR   4           HH2         -99999  18.444  25.472  23.021
   25    HZ3  DTR   4           HZ3         -99999  20.595  25.735  21.804
   26    HE3  DTR   4           HE3         -99999  21.348  24.059  20.149
   27    H    GLN   5           H        GLN   5  24.654  20.842  20.013
   28    HA   GLN   5           HA       GLN   5  25.583  21.158  17.237
   29   1HB   GLN   5          2HB       GLN   5  27.478  22.806  18.594
   30   2HB   GLN   5          1HB       GLN   5  26.160  23.416  17.610
   31   1HG   GLN   5          2HG       GLN   5  26.273  24.467  19.868
   32   2HG   GLN   5          1HG       GLN   5  24.800  23.570  19.742
   33   1HE2  GLN   5          1HE2      GLN   5  24.554  22.733  21.889
   34   2HE2  GLN   5          2HE2      GLN   5  25.774  21.851  22.666
   35    HA   PRO   6           HA       PRO   6  28.880  18.523  18.126
   36   1HB   PRO   6          2HB       PRO   6  31.045  19.684  16.770
   37   2HB   PRO   6          1HB       PRO   6  29.780  18.722  16.058
   38   1HG   PRO   6          2HG       PRO   6  30.166  21.631  15.820
   39   2HG   PRO   6          1HG       PRO   6  29.211  20.553  14.799
   40   1HD   PRO   6          2HD       PRO   6  28.288  22.302  16.835
   41   2HD   PRO   6          1HD       PRO   6  27.294  21.207  15.914
   42    H    TRP   7           H        TRP   7  30.164  21.683  18.423
   43    HA   TRP   7           HA       TRP   7  32.315  21.023  20.162
   44   1HB   TRP   7          2HB       TRP   7  32.536  23.414  20.566
   45   2HB   TRP   7          1HB       TRP   7  32.369  23.078  18.852
   46    HD1  TRP   7           HD1      TRP   7  29.918  23.590  17.868
   47    HE1  TRP   7           HE1      TRP   7  28.329  25.441  18.474
   48    HE3  TRP   7           HE3      TRP   7  31.745  24.827  22.277
   49    HZ2  TRP   7           HZ2      TRP   7  27.885  27.288  20.631
   50    HZ3  TRP   7           HZ3      TRP   7  30.805  26.642  23.629
   51    HH2  TRP   7           HH2      TRP   7  28.842  27.889  22.794
   52    H    CY3   8           H        CYS   8  30.760  19.643  21.650
   53    HA   CY3   8           HA       CYS   8  29.644  21.249  23.868
   54   1HB   CY3   8          1HB       CYS   8  28.278  19.395  23.415
   55   2HB   CY3   8          2HB       CYS   8  29.211  18.896  24.862
   56   1HN1  CY3   8          1H        CYS   8  32.549  21.422  23.357
   57   2HN1  CY3   8          2H        CYS   8  33.278  20.863  24.712
  Start of MODEL   18
    1   1H    GLY   1          1H        GLY   1  26.203  17.094  15.408
    2   2H    GLY   1          2H        GLY   1  25.412  16.003  16.467
    3   3H    GLY   1          3H        GLY   1  26.375  15.465  15.192
    4   1HA   GLY   1          2HA       GLY   1  28.089  15.419  16.539
    5   2HA   GLY   1          1HA       GLY   1  27.998  17.158  16.673
    6    H    CYS   2           H        CYS   2  26.908  17.985  18.667
    7    HA   CYS   2           HA       CYS   2  26.241  15.895  20.664
    8   1HB   CYS   2          2HB       CYS   2  28.287  17.862  20.710
    9   2HB   CYS   2          1HB       CYS   2  26.992  18.557  21.697
   10    HA   HYP   3           HA          -99999  22.311  17.675  21.077
   11   1HB   HYP   3          1HB          -99999  21.559  17.643  23.220
   12   2HB   HYP   3          2HB          -99999  22.362  19.056  23.598
   13   1HD   HYP   3          1HD          -99999  24.993  15.981  22.816
   14   2HD   HYP   3          2HD          -99999  25.668  17.618  23.269
   15    HOD  HYP   3           HOD         -99999  23.201  15.839  25.114
   16    HG   HYP   3           HG          -99999  23.912  17.808  24.845
   17    H    DTR   4           HN          -99999  21.876  19.193  19.689
   18    HA   DTR   4           HA          -99999  22.406  22.013  20.327
   19   1HB   DTR   4          1HB          -99999  20.727  20.750  18.101
   20   2HB   DTR   4          2HB          -99999  20.856  22.455  18.386
   21    HD1  DTR   4           HD1         -99999  18.760  19.583  19.370
   22    HE1  DTR   4           HE1         -99999  17.399  20.235  21.354
   23    HZ2  DTR   4           HZ2         -99999  17.180  22.325  23.311
   24    HH2  DTR   4           HH2         -99999  18.332  24.416  23.946
   25    HZ3  DTR   4           HZ3         -99999  20.274  25.186  22.604
   26    HE3  DTR   4           HE3         -99999  21.063  23.857  20.685
   27    H    GLN   5           H        GLN   5  24.637  20.891  19.939
   28    HA   GLN   5           HA       GLN   5  25.554  21.129  17.172
   29   1HB   GLN   5          2HB       GLN   5  27.396  22.821  18.569
   30   2HB   GLN   5          1HB       GLN   5  26.289  23.319  17.345
   31   1HG   GLN   5          2HG       GLN   5  25.918  24.702  19.337
   32   2HG   GLN   5          1HG       GLN   5  24.528  23.658  19.198
   33   1HE2  GLN   5          1HE2      GLN   5  26.168  21.247  20.410
   34   2HE2  GLN   5          2HE2      GLN   5  26.252  21.666  22.029
   35    HA   PRO   6           HA       PRO   6  28.788  18.436  18.169
   36   1HB   PRO   6          2HB       PRO   6  31.066  19.589  16.935
   37   2HB   PRO   6          1HB       PRO   6  29.848  18.542  16.193
   38   1HG   PRO   6          2HG       PRO   6  30.197  21.396  15.749
   39   2HG   PRO   6          1HG       PRO   6  29.254  20.226  14.824
   40   1HD   PRO   6          2HD       PRO   6  28.300  22.149  16.689
   41   2HD   PRO   6          1HD       PRO   6  27.322  20.989  15.826
   42    H    TRP   7           H        TRP   7  30.297  21.538  18.388
   43    HA   TRP   7           HA       TRP   7  32.256  20.804  20.325
   44   1HB   TRP   7          2HB       TRP   7  32.573  23.272  20.637
   45   2HB   TRP   7          1HB       TRP   7  32.585  22.771  18.948
   46    HD1  TRP   7           HD1      TRP   7  29.003  22.862  20.036
   47    HE1  TRP   7           HE1      TRP   7  28.051  25.083  19.321
   48    HE3  TRP   7           HE3      TRP   7  33.230  25.299  18.887
   49    HZ2  TRP   7           HZ2      TRP   7  28.901  27.670  18.322
   50    HZ3  TRP   7           HZ3      TRP   7  33.188  27.631  18.053
   51    HH2  TRP   7           HH2      TRP   7  31.032  28.830  17.780
   52    H    CY3   8           H        CYS   8  30.963  19.583  21.922
   53    HA   CY3   8           HA       CYS   8  29.487  21.295  23.832
   54   1HB   CY3   8          1HB       CYS   8  28.235  19.323  23.701
   55   2HB   CY3   8          2HB       CYS   8  29.353  18.934  25.026
   56   1HN1  CY3   8          1H        CYS   8  30.385  21.396  26.124
   57   2HN1  CY3   8          2H        CYS   8  31.988  21.031  26.324
  Start of MODEL   19
    1   1H    GLY   1          1H        GLY   1  27.222  14.576  15.567
    2   2H    GLY   1          2H        GLY   1  27.861  14.462  17.118
    3   3H    GLY   1          3H        GLY   1  28.715  15.284  15.927
    4   1HA   GLY   1          2HA       GLY   1  27.738  17.166  16.588
    5   2HA   GLY   1          1HA       GLY   1  26.182  16.453  16.105
    6    H    CYS   2           H        CYS   2  26.450  18.067  18.537
    7    HA   CYS   2           HA       CYS   2  26.040  15.887  20.571
    8   1HB   CYS   2          2HB       CYS   2  27.985  17.990  20.525
    9   2HB   CYS   2          1HB       CYS   2  26.795  18.497  21.674
   10    HA   HYP   3           HA          -99999  22.151  17.773  21.612
   11   1HB   HYP   3          1HB          -99999  21.786  18.200  23.843
   12   2HB   HYP   3          2HB          -99999  23.148  19.286  23.961
   13   1HD   HYP   3          1HD          -99999  24.974  15.901  22.767
   14   2HD   HYP   3          2HD          -99999  25.736  17.434  23.213
   15    HOD  HYP   3           HOD         -99999  22.117  16.243  23.654
   16    HG   HYP   3           HG          -99999  24.205  17.452  25.039
   17    H    DTR   4           HN          -99999  22.179  19.053  19.773
   18    HA   DTR   4           HA          -99999  22.289  21.963  20.339
   19   1HB   DTR   4          1HB          -99999  21.066  20.479  17.934
   20   2HB   DTR   4          2HB          -99999  20.989  22.194  18.262
   21    HD1  DTR   4           HD1         -99999  20.545  20.323  21.496
   22    HE1  DTR   4           HE1         -99999  18.112  20.338  22.040
   23    HZ2  DTR   4           HZ2         -99999  15.564  21.011  20.847
   24    HH2  DTR   4           HH2         -99999  14.695  21.853  18.693
   25    HZ3  DTR   4           HZ3         -99999  16.263  22.357  16.847
   26    HE3  DTR   4           HE3         -99999  18.701  22.004  17.152
   27    H    GLN   5           H        GLN   5  24.839  20.889  20.146
   28    HA   GLN   5           HA       GLN   5  25.681  21.546  17.406
   29   1HB   GLN   5          2HB       GLN   5  27.559  22.846  19.333
   30   2HB   GLN   5          1HB       GLN   5  26.686  23.631  18.046
   31   1HG   GLN   5          2HG       GLN   5  25.950  24.778  19.971
   32   2HG   GLN   5          1HG       GLN   5  24.642  23.642  19.727
   33   1HE2  GLN   5          1HE2      GLN   5  26.401  24.871  22.210
   34   2HE2  GLN   5          2HE2      GLN   5  26.457  23.494  23.200
   35    HA   PRO   6           HA       PRO   6  28.974  18.919  17.164
   36   1HB   PRO   6          2HB       PRO   6  31.013  20.905  16.471
   37   2HB   PRO   6          1HB       PRO   6  30.278  19.675  15.487
   38   1HG   PRO   6          2HG       PRO   6  29.779  22.400  15.210
   39   2HG   PRO   6          1HG       PRO   6  28.712  21.140  14.608
   40   1HD   PRO   6          2HD       PRO   6  28.485  22.831  17.035
   41   2HD   PRO   6          1HD       PRO   6  27.166  22.104  16.085
   42    H    TRP   7           H        TRP   7  30.002  21.827  18.573
   43    HA   TRP   7           HA       TRP   7  31.975  20.517  20.330
   44   1HB   TRP   7          2HB       TRP   7  32.464  22.935  21.015
   45   2HB   TRP   7          1HB       TRP   7  32.794  22.538  19.343
   46    HD1  TRP   7           HD1      TRP   7  30.293  24.243  21.557
   47    HE1  TRP   7           HE1      TRP   7  29.059  25.963  20.148
   48    HE3  TRP   7           HE3      TRP   7  32.153  23.146  17.059
   49    HZ2  TRP   7           HZ2      TRP   7  28.837  26.800  17.399
   50    HZ3  TRP   7           HZ3      TRP   7  31.471  24.379  15.035
   51    HH2  TRP   7           HH2      TRP   7  29.807  26.209  15.200
   52    H    CY3   8           H        CYS   8  31.363  19.651  22.168
   53    HA   CY3   8           HA       CYS   8  29.181  20.934  23.743
   54   1HB   CY3   8          1HB       CYS   8  28.353  18.848  23.948
   55   2HB   CY3   8          2HB       CYS   8  29.776  18.381  24.833
   56   1HN1  CY3   8          1H        CYS   8  29.640  20.452  26.237
   57   2HN1  CY3   8          2H        CYS   8  31.248  20.765  26.731
  Start of MODEL   20
    1   1H    GLY   1          1H        GLY   1  29.416  15.188  16.640
    2   2H    GLY   1          2H        GLY   1  28.103  14.451  15.875
    3   3H    GLY   1          3H        GLY   1  28.296  14.293  17.543
    4   1HA   GLY   1          2HA       GLY   1  28.184  17.032  16.938
    5   2HA   GLY   1          1HA       GLY   1  26.795  16.189  16.222
    6    H    CYS   2           H        CYS   2  26.523  17.941  18.611
    7    HA   CYS   2           HA       CYS   2  25.683  15.786  20.499
    8   1HB   CYS   2          2HB       CYS   2  27.460  18.159  20.949
    9   2HB   CYS   2          1HB       CYS   2  26.340  17.841  22.205
   10    HA   HYP   3           HA          -99999  21.814  17.958  21.120
   11   1HB   HYP   3          1HB          -99999  21.226  18.126  23.354
   12   2HB   HYP   3          2HB          -99999  22.712  18.933  23.771
   13   1HD   HYP   3          1HD          -99999  23.814  15.432  22.114
   14   2HD   HYP   3          2HD          -99999  25.020  16.461  22.904
   15    HOD  HYP   3           HOD         -99999  22.397  14.973  23.905
   16    HG   HYP   3           HG          -99999  23.505  16.921  24.592
   17    H    DTR   4           HN          -99999  21.751  19.614  19.829
   18    HA   DTR   4           HA          -99999  22.688  22.254  20.703
   19   1HB   DTR   4          1HB          -99999  20.702  21.264  18.620
   20   2HB   DTR   4          2HB          -99999  21.147  22.950  18.711
   21    HD1  DTR   4           HD1         -99999  21.291  22.523  22.114
   22    HE1  DTR   4           HE1         -99999  19.050  22.743  23.237
   23    HZ2  DTR   4           HZ2         -99999  16.211  22.586  22.546
   24    HH2  DTR   4           HH2         -99999  14.815  22.209  20.529
   25    HZ3  DTR   4           HZ3         -99999  15.895  21.808  18.345
   26    HE3  DTR   4           HE3         -99999  18.358  21.797  18.166
   27    H    GLN   5           H        GLN   5  24.757  20.903  20.162
   28    HA   GLN   5           HA       GLN   5  25.510  21.302  17.378
   29   1HB   GLN   5          2HB       GLN   5  27.517  22.971  18.348
   30   2HB   GLN   5          1HB       GLN   5  25.933  23.617  17.958
   31   1HG   GLN   5          2HG       GLN   5  26.120  22.503  20.740
   32   2HG   GLN   5          1HG       GLN   5  27.294  23.753  20.428
   33   1HE2  GLN   5          1HE2      GLN   5  25.307  24.221  22.280
   34   2HE2  GLN   5          2HE2      GLN   5  24.234  25.408  21.702
   35    HA   PRO   6           HA       PRO   6  29.147  18.848  17.468
   36   1HB   PRO   6          2HB       PRO   6  30.775  21.113  16.521
   37   2HB   PRO   6          1HB       PRO   6  30.484  19.562  15.830
   38   1HG   PRO   6          2HG       PRO   6  29.348  21.897  14.866
   39   2HG   PRO   6          1HG       PRO   6  28.688  20.274  14.562
   40   1HD   PRO   6          2HD       PRO   6  27.777  22.386  16.406
   41   2HD   PRO   6          1HD       PRO   6  26.821  21.033  15.720
   42    H    TRP   7           H        TRP   7  29.832  22.077  18.547
   43    HA   TRP   7           HA       TRP   7  32.064  21.196  20.190
   44   1HB   TRP   7          2HB       TRP   7  31.684  23.661  21.223
   45   2HB   TRP   7          1HB       TRP   7  32.416  23.421  19.677
   46    HD1  TRP   7           HD1      TRP   7  30.973  24.019  17.532
   47    HE1  TRP   7           HE1      TRP   7  29.029  25.672  17.345
   48    HE3  TRP   7           HE3      TRP   7  29.743  24.515  22.354
   49    HZ2  TRP   7           HZ2      TRP   7  27.160  27.050  18.990
   50    HZ3  TRP   7           HZ3      TRP   7  27.898  25.989  23.080
   51    HH2  TRP   7           HH2      TRP   7  26.597  27.262  21.390
   52    H    CY3   8           H        CYS   8  31.188  19.533  21.495
   53    HA   CY3   8           HA       CYS   8  29.253  20.364  23.594
   54   1HB   CY3   8          1HB       CYS   8  28.867  18.136  23.889
   55   2HB   CY3   8          2HB       CYS   8  30.547  17.760  24.098
   56   1HN1  CY3   8          1H        CYS   8  30.676  22.009  24.385
   57   2HN1  CY3   8          2H        CYS   8  32.062  21.668  25.316