*HEADER    TOXIN                                   22-NOV-99   1DG0              
*TITLE     NMR STRUCTURE OF DES[GLY1]-CONTRYPHAN-R CYCLIC PEPTIDE                
*TITLE    2 (MAJOR FORM)                                                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DES[GLY1]-CONTRYPHAN-R;                                    
*COMPND   3 CHAIN: A                                                             
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: CONUS RADIATUS;                                 
*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   09-SEP-03 1DG0    0                                                

!2 CYS
assign (resid  2 and name   HA) (resid  2 and name  HB2) 0.00 0  3.70
assign (resid  2 and name   HA) (resid  2 and name  HB1) 0.00 0  4.70
assign (resid  2 and name   HA) (resid  3 and name   HA) 0.00 0  4.30
assign (resid  2 and name   HA) (resid  4 and name   HN) 0.00 0  4.00
assign (resid  2 and name   HA) (resid  5 and name   HN) 0.00 0  4.20
assign (resid  2 and name   HA) (resid  8 and name  HB2) 0.00 0  6.50
assign (resid  2 and name   HA) (resid  8 and name  HB1) 0.00 0  4.80
assign (resid  2 and name  HB2) (resid  3 and name   HA) 0.00 0  3.80
assign (resid  2 and name  HB1) (resid  4 and name   HN) 0.00 0  5.30
!3 PRO
assign (resid  3 and name   HA) (resid  3 and name  HB2) 0.00 0  3.70
assign (resid  3 and name   HA) (resid  3 and name  HB1) 0.00 0  3.90
assign (resid  3 and name   HA) (resid  3 and name  HG ) 0.00 0  4.50
assign (resid  3 and name   HA) (resid  3 and name  HD2) 0.00 0  6.70
assign (resid  3 and name   HA) (resid  3 and name  HD1) 0.00 0  4.20
assign (resid  3 and name   HA) (resid  4 and name   HN) 0.00 0  3.70
assign (resid  3 and name   HA) (resid  5 and name   HN) 0.00 0  4.60
assign (resid  3 and name  HB2) (resid  3 and name  HG ) 0.00 0  5.80
assign (resid  3 and name  HB2) (resid  3 and name  HD2) 0.00 0  5.30
assign (resid  3 and name  HB2) (resid  4 and name  HD1) 0.00 0  3.70
assign (resid  3 and name  HB2) (resid  4 and name  HE1) 0.00 0  4.70
assign (resid  3 and name  HB1) (resid  3 and name  HG ) 0.00 0  4.50
assign (resid  3 and name  HB1) (resid  3 and name  HD2) 0.00 0  5.40
assign (resid  3 and name  HB1) (resid  3 and name  HD1) 0.00 0  4.50
assign (resid  3 and name  HB1) (resid  4 and name   HN) 0.00 0  4.20
assign (resid  3 and name  HB1) (resid  4 and name  HD1) 0.00 0  3.70
assign (resid  3 and name  HB1) (resid  4 and name  HE1) 0.00 0  4.50
assign (resid  3 and name  HB1) (resid  5 and name   HN) 0.00 0  7.00
assign (resid  3 and name  HG ) (resid  3 and name  HD2) 0.00 0  4.00
assign (resid  3 and name  HG ) (resid  3 and name  HD1) 0.00 0  3.70
!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  4.50
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  HE3) 0.00 0  7.00
assign (resid  4 and name   HN) (resid  5 and name   HN) 0.00 0  3.20
assign (resid  4 and name   HN) (resid  6 and name  HB1) 0.00 0  5.10
assign (resid  4 and name   HN) (resid  8 and name  HB1) 0.00 0  5.20
assign (resid  4 and name   HA) (resid  4 and name  HB2) 0.00 0  4.60
assign (resid  4 and name   HA) (resid  4 and name  HB1) 0.00 0  3.70
assign (resid  4 and name   HA) (resid  4 and name  HD1) 0.00 0  4.20
assign (resid  4 and name   HA) (resid  4 and name  HE3) 0.00 0  4.10
assign (resid  4 and name   HA) (resid  5 and name   HN) 0.00 0  3.90
assign (resid  4 and name  HB2) (resid  4 and name  HD1) 0.00 0  3.70
assign (resid  4 and name  HB2) (resid  4 and name  HE3) 0.00 0  4.50
assign (resid  4 and name  HB1) (resid  4 and name  HD1) 0.00 0  3.80
assign (resid  4 and name  HB1) (resid  4 and name  HE3) 0.00 0  4.40
assign (resid  4 and name  HB1) (resid  5 and name   HN) 0.00 0  5.00
assign (resid  4 and name  HD1) (resid  4 and name  HE1) 0.00 0  3.70
assign (resid  4 and name  HE3) (resid  4 and name  HZ3) 0.00 0  3.70
assign (resid  4 and name  HE3) (resid  5 and name   HA) 0.00 0  5.90
assign (resid  4 and name  HE1) (resid  4 and name  HZ2) 0.00 0  3.70
assign (resid  4 and name  HZ3) (resid  4 and name  HH2) 0.00 0  3.70
assign (resid  4 and name  HZ2) (resid  4 and name  HH2) 0.00 0  3.70
!5 GLU
assign (resid  5 and name   HN) (resid  5 and name   HA) 0.00 0  6.30
assign (resid  5 and name   HN) (resid  5 and name  HB2) 0.00 0  3.70
assign (resid  5 and name   HN) (resid  5 and name  HB1) 0.00 0  4.50
assign (resid  5 and name   HN) (resid  5 and name  HG2) 0.00 0  4.80
assign (resid  5 and name   HN) (resid  5 and name  HG1) 0.00 0  4.70
assign (resid  5 and name   HN) (resid  8 and name  HB1) 0.00 0  4.50
assign (resid  5 and name   HA) (resid  5 and name  HB2) 0.00 0  4.00
assign (resid  5 and name   HA) (resid  5 and name  HB1) 0.00 0  3.70
assign (resid  5 and name   HA) (resid  5 and name  HG2) 0.00 0  4.30
assign (resid  5 and name   HA) (resid  5 and name  HG1) 0.00 0  4.40
assign (resid  5 and name   HA) (resid  6 and name   HA) 0.00 0  4.40
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  HG2) 0.00 0  5.20
assign (resid  5 and name  HB2) (resid  5 and name  HG1) 0.00 0  4.70
assign (resid  5 and name  HB2) (resid  6 and name  HD2) 0.00 0  5.30
assign (resid  5 and name  HB2) (resid  6 and name  HD1) 0.00 0  4.60
assign (resid  5 and name  HB2) (resid  7 and name   HN) 0.00 0  4.30
assign (resid  5 and name  HB2) (resid  7 and name  HE3) 0.00 0  4.90
assign (resid  5 and name  HB2) (resid  7 and name  HE1) 0.00 0  4.90
assign (resid  5 and name  HB2) (resid  7 and name  HZ3) 0.00 0  4.70
assign (resid  5 and name  HB2) (resid  7 and name  HZ2) 0.00 0  4.70
assign (resid  5 and name  HB1) (resid  5 and name  HG2) 0.00 0  3.90
assign (resid  5 and name  HB1) (resid  5 and name  HG1) 0.00 0  3.90
assign (resid  5 and name  HB1) (resid  6 and name  HD2) 0.00 0  4.30
assign (resid  5 and name  HB1) (resid  6 and name  HD1) 0.00 0  3.80
assign (resid  5 and name  HB1) (resid  7 and name   HN) 0.00 0  4.10
assign (resid  5 and name  HB1) (resid  7 and name  HE3) 0.00 0  4.60
assign (resid  5 and name  HB1) (resid  7 and name  HE1) 0.00 0  5.20
assign (resid  5 and name  HB1) (resid  7 and name  HZ3) 0.00 0  4.00
assign (resid  5 and name  HB1) (resid  7 and name  HZ2) 0.00 0  5.00
assign (resid  5 and name  HG2) (resid  7 and name  HZ3) 0.00 0  3.70
assign (resid  5 and name  HG2) (resid  7 and name  HZ2) 0.00 0  3.70
assign (resid  5 and name  HG1) (resid  7 and name   HN) 0.00 0  4.50
assign (resid  5 and name  HG1) (resid  7 and name  HE3) 0.00 0  3.90
assign (resid  5 and name  HG1) (resid  7 and name  HZ3) 0.00 0  3.90
assign (resid  5 and name  HG1) (resid  7 and name  HZ2) 0.00 0  4.00
!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  4.70
assign (resid  6 and name   HA) (resid  6 and name  HG2) 0.00 0  4.30
assign (resid  6 and name   HA) (resid  6 and name  HG1) 0.00 0  3.90
assign (resid  6 and name   HA) (resid  6 and name  HD2) 0.00 0  4.90
assign (resid  6 and name   HA) (resid  6 and name  HD1) 0.00 0  5.70
assign (resid  6 and name   HA) (resid  7 and name   HN) 0.00 0  3.50
assign (resid  6 and name   HA) (resid  8 and name   HN) 0.00 0  3.40
assign (resid  6 and name  HB2) (resid  6 and name  HG2) 0.00 0  3.70
assign (resid  6 and name  HB2) (resid  6 and name  HG1) 0.00 0  3.70
assign (resid  6 and name  HB2) (resid  6 and name  HD2) 0.00 0  4.50
assign (resid  6 and name  HB2) (resid  6 and name  HD1) 0.00 0  5.10
assign (resid  6 and name  HB2) (resid  7 and name   HN) 0.00 0  5.00
assign (resid  6 and name  HB1) (resid  6 and name  HD2) 0.00 0  4.10
assign (resid  6 and name  HB1) (resid  6 and name  HD1) 0.00 0  4.00
assign (resid  6 and name  HG2) (resid  6 and name  HD2) 0.00 0  3.90
assign (resid  6 and name  HG2) (resid  6 and name  HD1) 0.00 0  3.70
assign (resid  6 and name  HG1) (resid  6 and name  HD2) 0.00 0  3.90
assign (resid  6 and name  HG1) (resid  6 and name  HD1) 0.00 0  4.30
!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  3.90
assign (resid  7 and name   HN) (resid  7 and name  HB1) 0.00 0  3.70
assign (resid  7 and name   HN) (resid  7 and name  HD1) 0.00 0  4.50
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  3.70
assign (resid  7 and name   HN) (resid  8 and name   HA) 0.00 0  5.90
assign (resid  7 and name   HN) (resid  8 and name  HB1) 0.00 0  5.70
assign (resid  7 and name   HA) (resid  7 and name  HB2) 0.00 0  4.20
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  HE3) 0.00 0  4.40
assign (resid  7 and name  HB2) (resid  7 and name  HD1) 0.00 0  3.70
assign (resid  7 and name  HB2) (resid  7 and name  HE3) 0.00 0  3.70
assign (resid  7 and name  HB1) (resid  7 and name  HD1) 0.00 0  3.80
assign (resid  7 and name  HB1) (resid  7 and name  HE3) 0.00 0  3.70
assign (resid  7 and name  HB1) (resid  7 and name  HZ3) 0.00 0  4.70
assign (resid  7 and name  HD1) (resid  7 and name  HE1) 0.00 0  3.70
assign (resid  7 and name  HD1) (resid  8 and name   HA) 0.00 0  3.70
assign (resid  7 and name  HE3) (resid  7 and name  HZ3) 0.00 0  3.70
assign (resid  7 and name  HE3) (resid  8 and name   HA) 0.00 0  5.70
assign (resid  7 and name  HE1) (resid  7 and name  HZ2) 0.00 0  3.70
assign (resid  7 and name  HZ2) (resid  7 and name  HH2) 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  3.70
assign (resid  8 and name   HN) (resid  8 and name  HB1) 0.00 0  3.70
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
assign (resid  8 and name    C) (resid  8 and name    O) 0.00 0  3.70




  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    CYS   2          1H        CYS   2  22.881  16.068  21.462
    2    HA   CYS   2           HA       CYS   2  21.470  18.477  21.060
    3   1HB   CYS   2          1HB       CYS   2  21.434  16.993  18.627
    4   2HB   CYS   2          2HB       CYS   2  22.618  18.179  19.106
    5    HA   HYP   3           HA       HYP   3  20.343  18.916  18.562
    6   1HB   HYP   3          1HB       HYP   3  18.587  19.693  17.299
    7   2HB   HYP   3          2HB       HYP   3  17.670  20.139  18.720
    8   1HD   HYP   3          1HD       HYP   3  17.776  16.196  19.358
    9   2HD   HYP   3          2HD       HYP   3  17.105  17.499  20.325
   10    HOD  HYP   3           HOD      HYP   3  17.301  17.011  16.617
   11    HG   HYP   3           HG       HYP   3  16.374  18.208  18.058
   12    H    DTR   4           H        DTR   4  21.560  20.320  19.605
   13    HA   DTR   4           HA       DTR   4  21.725  21.298  22.091
   14   1HB   DTR   4          1HB       DTR   4  20.740  23.449  22.223
   15   2HB   DTR   4          2HB       DTR   4  19.465  22.297  22.102
   16    HD1  DTR   4           HD1      DTR   4  18.358  22.114  19.553
   17    HE1  DTR   4           HE1      DTR   4  17.907  24.102  17.995
   18    HZ2  DTR   4           HZ2      DTR   4  18.782  26.849  17.627
   19    HH2  DTR   4           HH2      DTR   4  20.343  28.433  18.706
   20    HZ3  DTR   4           HZ3      DTR   4  21.678  27.726  20.670
   21    HE3  DTR   4           HE3      DTR   4  21.411  25.395  21.544
   22    H    GLN   5           H        GLN   5  23.699  20.963  20.971
   23    HA   GLN   5           HA       GLN   5  24.634  23.387  19.497
   24   1HB   GLN   5          1HB       GLN   5  26.103  21.447  21.306
   25   2HB   GLN   5          2HB       GLN   5  26.926  22.333  20.093
   26   1HG   GLN   5          1HG       GLN   5  26.980  23.519  22.260
   27   2HG   GLN   5          2HG       GLN   5  26.323  24.393  20.884
   28   1HE2  GLN   5          1HE2      GLN   5  23.767  24.611  20.935
   29   2HE2  GLN   5          2HE2      GLN   5  23.053  24.605  22.467
   30    HA   PRO   6           HA       PRO   6  24.282  20.227  16.480
   31   1HB   PRO   6          1HB       PRO   6  25.061  21.661  14.223
   32   2HB   PRO   6          2HB       PRO   6  23.489  21.698  15.027
   33   1HG   PRO   6          1HG       PRO   6  25.558  23.838  15.035
   34   2HG   PRO   6          2HG       PRO   6  23.855  23.950  15.444
   35   1HD   PRO   6          1HD       PRO   6  26.094  23.757  17.282
   36   2HD   PRO   6          2HD       PRO   6  24.386  23.886  17.697
   37    H    TRP   7           H        TRP   7  27.066  21.093  17.793
   38    HA   TRP   7           HA       TRP   7  28.748  19.418  15.949
   39   1HB   TRP   7          1HB       TRP   7  30.656  20.576  16.765
   40   2HB   TRP   7          2HB       TRP   7  29.521  21.882  16.600
   41    HD1  TRP   7           HD1      TRP   7  31.103  19.625  19.299
   42    HE1  TRP   7           HE1      TRP   7  31.029  20.941  21.454
   43    HE3  TRP   7           HE3      TRP   7  28.447  23.381  17.755
   44    HZ2  TRP   7           HZ2      TRP   7  29.914  23.499  22.452
   45    HZ3  TRP   7           HZ3      TRP   7  27.821  25.334  19.201
   46    HH2  TRP   7           HH2      TRP   7  28.586  25.371  21.570
   47    H    CY3   8           H        CY3   8  26.844  19.319  18.544
   48    HA   CY3   8           HA       CY3   8  27.886  18.404  20.701
   49   1HB   CY3   8          1HB       CY3   8  25.507  18.259  20.506
   50   2HB   CY3   8          2HB       CY3   8  25.971  16.611  20.743
   51   1HN1  CY3   8          1HN1      CY3   8  27.260  15.882  18.213
   52   2HN1  CY3   8          2HN1      CY3   8  28.538  14.877  18.683
  Start of MODEL    2
    1   1H    CYS   2          1H        CYS   2  21.765  16.099  22.149
    2    HA   CYS   2           HA       CYS   2  21.636  18.660  20.991
    3   1HB   CYS   2          1HB       CYS   2  21.687  17.268  18.542
    4   2HB   CYS   2          2HB       CYS   2  22.957  18.315  19.120
    5    HA   HYP   3           HA       HYP   3  20.586  19.033  18.517
    6   1HB   HYP   3          1HB       HYP   3  18.967  19.424  17.013
    7   2HB   HYP   3          2HB       HYP   3  17.971  20.222  18.218
    8   1HD   HYP   3          1HD       HYP   3  18.047  16.226  19.207
    9   2HD   HYP   3          2HD       HYP   3  17.311  17.489  20.213
   10    HOD  HYP   3           HOD      HYP   3  17.268  16.606  16.936
   11    HG   HYP   3           HG       HYP   3  16.533  18.360  18.096
   12    H    DTR   4           H        DTR   4  21.621  20.388  19.754
   13    HA   DTR   4           HA       DTR   4  21.369  21.603  22.151
   14   1HB   DTR   4          1HB       DTR   4  20.504  23.820  21.803
   15   2HB   DTR   4          2HB       DTR   4  19.226  22.655  21.708
   16    HD1  DTR   4           HD1      DTR   4  18.288  22.151  19.170
   17    HE1  DTR   4           HE1      DTR   4  18.074  23.836  17.275
   18    HZ2  DTR   4           HZ2      DTR   4  19.138  26.419  16.498
   19    HH2  DTR   4           HH2      DTR   4  20.724  28.098  17.386
   20    HZ3  DTR   4           HZ3      DTR   4  21.873  27.690  19.533
   21    HE3  DTR   4           HE3      DTR   4  21.424  25.550  20.795
   22    H    GLN   5           H        GLN   5  23.372  20.788  20.915
   23    HA   GLN   5           HA       GLN   5  24.768  23.130  19.689
   24   1HB   GLN   5          1HB       GLN   5  26.049  20.821  21.211
   25   2HB   GLN   5          2HB       GLN   5  26.809  22.012  20.250
   26   1HG   GLN   5          1HG       GLN   5  26.917  22.773  22.566
   27   2HG   GLN   5          2HG       GLN   5  26.028  23.797  21.444
   28   1HE2  GLN   5          1HE2      GLN   5  24.796  20.822  23.023
   29   2HE2  GLN   5          2HE2      GLN   5  23.604  21.603  23.952
   30    HA   PRO   6           HA       PRO   6  24.175  19.998  16.611
   31   1HB   PRO   6          1HB       PRO   6  24.931  21.665  14.399
   32   2HB   PRO   6          2HB       PRO   6  23.299  21.367  15.011
   33   1HG   PRO   6          1HG       PRO   6  24.805  23.861  15.242
   34   2HG   PRO   6          2HG       PRO   6  23.184  23.537  15.850
   35   1HD   PRO   6          1HD       PRO   6  25.734  23.597  17.339
   36   2HD   PRO   6          2HD       PRO   6  24.101  23.607  18.014
   37    H    TRP   7           H        TRP   7  26.894  21.028  17.874
   38    HA   TRP   7           HA       TRP   7  28.635  19.588  15.939
   39   1HB   TRP   7          1HB       TRP   7  30.439  20.918  16.702
   40   2HB   TRP   7          2HB       TRP   7  29.136  22.060  16.732
   41    HD1  TRP   7           HD1      TRP   7  31.075  19.732  19.114
   42    HE1  TRP   7           HE1      TRP   7  31.005  20.815  21.373
   43    HE3  TRP   7           HE3      TRP   7  28.043  23.410  18.066
   44    HZ2  TRP   7           HZ2      TRP   7  29.780  23.174  22.678
   45    HZ3  TRP   7           HZ3      TRP   7  27.352  25.133  19.749
   46    HH2  TRP   7           HH2      TRP   7  28.248  25.000  22.053
   47    H    CY3   8           H        CY3   8  26.867  19.229  18.594
   48    HA   CY3   8           HA       CY3   8  28.035  18.273  20.695
   49   1HB   CY3   8          1HB       CY3   8  25.671  18.032  20.570
   50   2HB   CY3   8          2HB       CY3   8  26.214  16.386  20.690
   51   1HN1  CY3   8          1HN1      CY3   8  29.221  16.479  21.519
   52   2HN1  CY3   8          2HN1      CY3   8  29.820  15.250  20.512
  Start of MODEL    3
    1   1H    CYS   2          1H        CYS   2  21.885  16.096  22.084
    2    HA   CYS   2           HA       CYS   2  21.589  18.693  20.953
    3   1HB   CYS   2          1HB       CYS   2  21.604  17.276  18.541
    4   2HB   CYS   2          2HB       CYS   2  22.893  18.316  19.075
    5    HA   HYP   3           HA       HYP   3  20.470  19.021  18.497
    6   1HB   HYP   3          1HB       HYP   3  18.740  19.577  17.122
    7   2HB   HYP   3          2HB       HYP   3  17.763  20.114  18.470
    8   1HD   HYP   3          1HD       HYP   3  18.067  16.152  19.230
    9   2HD   HYP   3          2HD       HYP   3  17.282  17.393  20.217
   10    HOD  HYP   3           HOD      HYP   3  17.343  17.036  16.481
   11    HG   HYP   3           HG       HYP   3  16.502  18.152  18.021
   12    H    DTR   4           H        DTR   4  21.579  20.392  19.694
   13    HA   DTR   4           HA       DTR   4  21.485  21.438  22.180
   14   1HB   DTR   4          1HB       DTR   4  20.491  23.604  22.098
   15   2HB   DTR   4          2HB       DTR   4  19.242  22.425  21.932
   16    HD1  DTR   4           HD1      DTR   4  18.376  22.094  19.291
   17    HE1  DTR   4           HE1      DTR   4  18.023  23.992  17.622
   18    HZ2  DTR   4           HZ2      DTR   4  18.857  26.751  17.218
   19    HH2  DTR   4           HH2      DTR   4  20.280  28.420  18.355
   20    HZ3  DTR   4           HZ3      DTR   4  21.447  27.827  20.449
   21    HE3  DTR   4           HE3      DTR   4  21.179  25.510  21.407
   22    H    GLN   5           H        GLN   5  23.410  20.822  20.905
   23    HA   GLN   5           HA       GLN   5  24.658  23.213  19.633
   24   1HB   GLN   5          1HB       GLN   5  25.982  21.025  21.293
   25   2HB   GLN   5          2HB       GLN   5  26.782  22.081  20.214
   26   1HG   GLN   5          1HG       GLN   5  26.906  23.046  22.439
   27   2HG   GLN   5          2HG       GLN   5  26.075  24.002  21.207
   28   1HE2  GLN   5          1HE2      GLN   5  24.509  21.353  23.067
   29   2HE2  GLN   5          2HE2      GLN   5  23.458  22.397  23.902
   30    HA   PRO   6           HA       PRO   6  24.239  20.091  16.532
   31   1HB   PRO   6          1HB       PRO   6  24.988  21.708  14.317
   32   2HB   PRO   6          2HB       PRO   6  23.386  21.508  15.010
   33   1HG   PRO   6          1HG       PRO   6  25.066  23.914  15.175
   34   2HG   PRO   6          2HG       PRO   6  23.398  23.704  15.709
   35   1HD   PRO   6          1HD       PRO   6  25.844  23.670  17.350
   36   2HD   PRO   6          2HD       PRO   6  24.173  23.702  17.911
   37    H    TRP   7           H        TRP   7  26.930  20.953  17.877
   38    HA   TRP   7           HA       TRP   7  28.716  19.478  15.976
   39   1HB   TRP   7          1HB       TRP   7  30.530  20.767  16.781
   40   2HB   TRP   7          2HB       TRP   7  29.283  21.963  16.684
   41    HD1  TRP   7           HD1      TRP   7  31.076  19.728  19.272
   42    HE1  TRP   7           HE1      TRP   7  30.931  20.970  21.466
   43    HE3  TRP   7           HE3      TRP   7  28.120  23.345  17.908
   44    HZ2  TRP   7           HZ2      TRP   7  29.690  23.391  22.580
   45    HZ3  TRP   7           HZ3      TRP   7  27.370  25.176  19.445
   46    HH2  TRP   7           HH2      TRP   7  28.187  25.192  21.781
   47    H    CY3   8           H        CY3   8  26.829  19.164  18.549
   48    HA   CY3   8           HA       CY3   8  27.949  18.268  20.683
   49   1HB   CY3   8          1HB       CY3   8  25.609  17.902  20.596
   50   2HB   CY3   8          2HB       CY3   8  26.167  16.254  20.563
   51   1HN1  CY3   8          1HN1      CY3   8  29.379  16.645  21.442
   52   2HN1  CY3   8          2HN1      CY3   8  29.971  15.385  20.470
  Start of MODEL    4
    1   1H    CYS   2          1H        CYS   2  22.282  16.059  22.472
    2    HA   CYS   2           HA       CYS   2  21.448  18.507  21.142
    3   1HB   CYS   2          1HB       CYS   2  21.775  16.350  19.275
    4   2HB   CYS   2          2HB       CYS   2  22.840  17.687  19.538
    5    HA   HYP   3           HA       HYP   3  20.862  18.554  18.604
    6   1HB   HYP   3          1HB       HYP   3  19.458  18.887  16.812
    7   2HB   HYP   3          2HB       HYP   3  18.463  19.954  17.779
    8   1HD   HYP   3          1HD       HYP   3  18.014  16.078  19.135
    9   2HD   HYP   3          2HD       HYP   3  17.253  17.427  19.970
   10    HOD  HYP   3           HOD      HYP   3  17.208  16.443  16.793
   11    HG   HYP   3           HG       HYP   3  16.797  18.390  17.898
   12    H    DTR   4           H        DTR   4  21.864  20.185  19.720
   13    HA   DTR   4           HA       DTR   4  21.366  21.517  22.035
   14   1HB   DTR   4          1HB       DTR   4  20.348  23.606  21.543
   15   2HB   DTR   4          2HB       DTR   4  19.152  22.411  21.226
   16    HD1  DTR   4           HD1      DTR   4  19.221  21.699  18.379
   17    HE1  DTR   4           HE1      DTR   4  19.290  23.389  16.504
   18    HZ2  DTR   4           HZ2      DTR   4  19.969  26.238  16.137
   19    HH2  DTR   4           HH2      DTR   4  20.787  28.117  17.525
   20    HZ3  DTR   4           HZ3      DTR   4  21.236  27.768  19.939
   21    HE3  DTR   4           HE3      DTR   4  20.860  25.518  20.943
   22    H    GLN   5           H        GLN   5  23.545  20.764  20.623
   23    HA   GLN   5           HA       GLN   5  24.800  23.343  19.743
   24   1HB   GLN   5          1HB       GLN   5  26.157  20.991  21.207
   25   2HB   GLN   5          2HB       GLN   5  26.956  22.078  20.169
   26   1HG   GLN   5          1HG       GLN   5  27.234  22.935  22.350
   27   2HG   GLN   5          2HG       GLN   5  26.265  23.957  21.282
   28   1HE2  GLN   5          1HE2      GLN   5  23.874  24.098  21.904
   29   2HE2  GLN   5          2HE2      GLN   5  23.380  23.613  23.444
   30    HA   PRO   6           HA       PRO   6  24.301  20.444  16.466
   31   1HB   PRO   6          1HB       PRO   6  24.996  22.144  14.316
   32   2HB   PRO   6          2HB       PRO   6  23.424  21.993  15.144
   33   1HG   PRO   6          1HG       PRO   6  25.309  24.289  15.309
   34   2HG   PRO   6          2HG       PRO   6  23.639  24.200  15.855
   35   1HD   PRO   6          1HD       PRO   6  26.083  23.910  17.447
   36   2HD   PRO   6          2HD       PRO   6  24.431  24.002  18.040
   37    H    TRP   7           H        TRP   7  26.924  20.880  17.911
   38    HA   TRP   7           HA       TRP   7  28.645  19.463  15.924
   39   1HB   TRP   7          1HB       TRP   7  30.522  20.691  16.692
   40   2HB   TRP   7          2HB       TRP   7  29.318  21.935  16.625
   41    HD1  TRP   7           HD1      TRP   7  31.129  19.698  19.161
   42    HE1  TRP   7           HE1      TRP   7  31.116  20.985  21.352
   43    HE3  TRP   7           HE3      TRP   7  28.190  23.340  17.892
   44    HZ2  TRP   7           HZ2      TRP   7  29.963  23.419  22.476
   45    HZ3  TRP   7           HZ3      TRP   7  27.545  25.195  19.431
   46    HH2  TRP   7           HH2      TRP   7  28.467  25.242  21.732
   47    H    CY3   8           H        CY3   8  26.760  19.211  18.501
   48    HA   CY3   8           HA       CY3   8  28.044  18.213  20.587
   49   1HB   CY3   8          1HB       CY3   8  25.476  18.322  20.071
   50   2HB   CY3   8          2HB       CY3   8  26.037  17.188  21.243
   51   1HN1  CY3   8          1HN1      CY3   8  28.651  16.073  21.448
   52   2HN1  CY3   8          2HN1      CY3   8  29.134  14.819  20.424
  Start of MODEL    5
    1   1H    CYS   2          1H        CYS   2  22.846  17.632  21.823
    2    HA   CYS   2           HA       CYS   2  21.498  18.524  19.357
    3   1HB   CYS   2          1HB       CYS   2  21.849  15.943  18.961
    4   2HB   CYS   2          2HB       CYS   2  23.047  17.139  18.599
    5    HA   HYP   3           HA       HYP   3  19.785  19.087  18.581
    6   1HB   HYP   3          1HB       HYP   3  17.681  19.240  17.806
    7   2HB   HYP   3          2HB       HYP   3  17.233  20.144  19.238
    8   1HD   HYP   3          1HD       HYP   3  17.851  16.093  19.817
    9   2HD   HYP   3          2HD       HYP   3  17.571  17.044  21.289
   10    HOD  HYP   3           HOD      HYP   3  16.164  17.914  17.644
   11    HG   HYP   3           HG       HYP   3  16.006  18.326  20.050
   12    H    DTR   4           H        DTR   4  21.308  20.215  19.729
   13    HA   DTR   4           HA       DTR   4  21.534  21.249  22.216
   14   1HB   DTR   4          1HB       DTR   4  20.732  23.542  22.148
   15   2HB   DTR   4          2HB       DTR   4  19.407  22.422  22.229
   16    HD1  DTR   4           HD1      DTR   4  18.028  22.040  19.870
   17    HE1  DTR   4           HE1      DTR   4  17.637  23.754  18.030
   18    HZ2  DTR   4           HZ2      DTR   4  18.705  26.305  17.144
   19    HH2  DTR   4           HH2      DTR   4  20.506  27.883  17.796
   20    HZ3  DTR   4           HZ3      DTR   4  21.936  27.376  19.760
   21    HE3  DTR   4           HE3      DTR   4  21.545  25.247  21.046
   22    H    GLN   5           H        GLN   5  23.439  20.622  20.989
   23    HA   GLN   5           HA       GLN   5  24.603  22.990  19.573
   24   1HB   GLN   5          1HB       GLN   5  26.087  20.887  21.167
   25   2HB   GLN   5          2HB       GLN   5  26.779  22.048  20.139
   26   1HG   GLN   5          1HG       GLN   5  26.820  22.976  22.375
   27   2HG   GLN   5          2HG       GLN   5  25.812  23.848  21.222
   28   1HE2  GLN   5          1HE2      GLN   5  24.979  20.914  23.146
   29   2HE2  GLN   5          2HE2      GLN   5  23.680  21.621  23.948
   30    HA   PRO   6           HA       PRO   6  24.411  19.900  16.413
   31   1HB   PRO   6          1HB       PRO   6  24.916  21.530  14.226
   32   2HB   PRO   6          2HB       PRO   6  23.392  21.370  15.139
   33   1HG   PRO   6          1HG       PRO   6  25.236  23.719  15.170
   34   2HG   PRO   6          2HG       PRO   6  23.528  23.620  15.571
   35   1HD   PRO   6          1HD       PRO   6  25.759  23.554  17.422
   36   2HD   PRO   6          2HD       PRO   6  24.059  23.471  17.842
   37    H    TRP   7           H        TRP   7  26.967  20.853  17.946
   38    HA   TRP   7           HA       TRP   7  28.903  19.518  16.118
   39   1HB   TRP   7          1HB       TRP   7  30.587  21.003  16.889
   40   2HB   TRP   7          2HB       TRP   7  29.247  22.117  16.723
   41    HD1  TRP   7           HD1      TRP   7  31.247  20.170  19.356
   42    HE1  TRP   7           HE1      TRP   7  30.996  21.479  21.521
   43    HE3  TRP   7           HE3      TRP   7  27.919  23.377  17.940
   44    HZ2  TRP   7           HZ2      TRP   7  29.532  23.769  22.586
   45    HZ3  TRP   7           HZ3      TRP   7  27.016  25.214  19.420
   46    HH2  TRP   7           HH2      TRP   7  27.852  25.386  21.758
   47    H    CY3   8           H        CY3   8  26.870  19.033  18.495
   48    HA   CY3   8           HA       CY3   8  28.351  18.234  20.636
   49   1HB   CY3   8          1HB       CY3   8  25.707  18.236  20.374
   50   2HB   CY3   8          2HB       CY3   8  26.391  17.020  21.413
   51   1HN1  CY3   8          1HN1      CY3   8  29.097  15.919  21.287
   52   2HN1  CY3   8          2HN1      CY3   8  29.456  14.845  20.055
  Start of MODEL    6
    1   1H    CYS   2          1H        CYS   2  21.528  18.163  22.475
    2    HA   CYS   2           HA       CYS   2  21.744  18.409  19.655
    3   1HB   CYS   2          1HB       CYS   2  22.115  15.748  19.551
    4   2HB   CYS   2          2HB       CYS   2  23.326  16.933  19.186
    5    HA   HYP   3           HA       HYP   3  20.178  18.876  18.474
    6   1HB   HYP   3          1HB       HYP   3  18.238  18.895  17.332
    7   2HB   HYP   3          2HB       HYP   3  17.573  19.993  18.519
    8   1HD   HYP   3          1HD       HYP   3  18.067  15.992  19.397
    9   2HD   HYP   3          2HD       HYP   3  17.583  16.877  20.847
   10    HOD  HYP   3           HOD      HYP   3  17.354  16.839  17.398
   11    HG   HYP   3           HG       HYP   3  16.284  18.374  19.555
   12    H    DTR   4           H        DTR   4  21.475  20.159  19.747
   13    HA   DTR   4           HA       DTR   4  21.323  21.531  22.079
   14   1HB   DTR   4          1HB       DTR   4  20.510  23.751  21.594
   15   2HB   DTR   4          2HB       DTR   4  19.186  22.631  21.549
   16    HD1  DTR   4           HD1      DTR   4  18.456  21.891  18.920
   17    HE1  DTR   4           HE1      DTR   4  18.394  23.399  16.915
   18    HZ2  DTR   4           HZ2      DTR   4  19.474  25.991  16.063
   19    HH2  DTR   4           HH2      DTR   4  20.941  27.766  16.991
   20    HZ3  DTR   4           HZ3      DTR   4  21.889  27.512  19.260
   21    HE3  DTR   4           HE3      DTR   4  21.358  25.441  20.602
   22    H    GLN   5           H        GLN   5  23.431  20.756  21.134
   23    HA   GLN   5           HA       GLN   5  24.791  23.074  19.819
   24   1HB   GLN   5          1HB       GLN   5  26.115  20.740  21.273
   25   2HB   GLN   5          2HB       GLN   5  26.861  21.951  20.329
   26   1HG   GLN   5          1HG       GLN   5  26.957  22.640  22.682
   27   2HG   GLN   5          2HG       GLN   5  26.140  23.715  21.547
   28   1HE2  GLN   5          1HE2      GLN   5  24.920  20.786  23.270
   29   2HE2  GLN   5          2HE2      GLN   5  23.634  21.572  24.039
   30    HA   PRO   6           HA       PRO   6  24.273  20.046  16.654
   31   1HB   PRO   6          1HB       PRO   6  24.946  21.747  14.451
   32   2HB   PRO   6          2HB       PRO   6  23.345  21.521  15.165
   33   1HG   PRO   6          1HG       PRO   6  25.023  23.930  15.372
   34   2HG   PRO   6          2HG       PRO   6  23.360  23.701  15.933
   35   1HD   PRO   6          1HD       PRO   6  25.831  23.632  17.539
   36   2HD   PRO   6          2HD       PRO   6  24.174  23.614  18.135
   37    H    TRP   7           H        TRP   7  26.967  20.982  17.947
   38    HA   TRP   7           HA       TRP   7  28.680  19.607  15.923
   39   1HB   TRP   7          1HB       TRP   7  30.509  20.885  16.756
   40   2HB   TRP   7          2HB       TRP   7  29.232  22.049  16.807
   41    HD1  TRP   7           HD1      TRP   7  31.134  19.624  19.098
   42    HE1  TRP   7           HE1      TRP   7  31.083  20.645  21.385
   43    HE3  TRP   7           HE3      TRP   7  28.142  23.361  18.178
   44    HZ2  TRP   7           HZ2      TRP   7  29.880  22.972  22.774
   45    HZ3  TRP   7           HZ3      TRP   7  27.490  25.066  19.909
   46    HH2  TRP   7           HH2      TRP   7  28.383  24.845  22.209
   47    H    CY3   8           H        CY3   8  26.970  19.280  18.664
   48    HA   CY3   8           HA       CY3   8  28.164  18.125  20.652
   49   1HB   CY3   8          1HB       CY3   8  25.598  17.760  19.333
   50   2HB   CY3   8          2HB       CY3   8  25.937  17.807  21.033
   51   1HN1  CY3   8          1HN1      CY3   8  29.191  16.101  21.274
   52   2HN1  CY3   8          2HN1      CY3   8  29.661  14.936  20.145
  Start of MODEL    7
    1   1H    CYS   2          1H        CYS   2  20.867  16.189  22.938
    2    HA   CYS   2           HA       CYS   2  21.128  18.620  21.533
    3   1HB   CYS   2          1HB       CYS   2  23.026  16.523  20.851
    4   2HB   CYS   2          2HB       CYS   2  21.974  16.780  19.501
    5    HA   HYP   3           HA       HYP   3  20.911  18.462  18.616
    6   1HB   HYP   3          1HB       HYP   3  19.583  18.690  16.777
    7   2HB   HYP   3          2HB       HYP   3  18.547  19.797  17.648
    8   1HD   HYP   3          1HD       HYP   3  18.217  15.903  18.997
    9   2HD   HYP   3          2HD       HYP   3  17.295  17.127  19.843
   10    HOD  HYP   3           HOD      HYP   3  17.164  16.381  16.660
   11    HG   HYP   3           HG       HYP   3  16.878  18.249  17.868
   12    H    DTR   4           H        DTR   4  21.856  20.126  19.678
   13    HA   DTR   4           HA       DTR   4  21.296  21.550  21.919
   14   1HB   DTR   4          1HB       DTR   4  20.313  23.633  21.308
   15   2HB   DTR   4          2HB       DTR   4  19.103  22.405  21.054
   16    HD1  DTR   4           HD1      DTR   4  19.006  21.616  18.314
   17    HE1  DTR   4           HE1      DTR   4  19.123  23.161  16.328
   18    HZ2  DTR   4           HZ2      DTR   4  20.006  25.920  15.727
   19    HH2  DTR   4           HH2      DTR   4  21.018  27.825  16.951
   20    HZ3  DTR   4           HZ3      DTR   4  21.500  27.627  19.366
   21    HE3  DTR   4           HE3      DTR   4  21.012  25.472  20.541
   22    H    GLN   5           H        GLN   5  23.576  20.798  20.661
   23    HA   GLN   5           HA       GLN   5  24.790  23.412  19.804
   24   1HB   GLN   5          1HB       GLN   5  26.173  21.128  21.324
   25   2HB   GLN   5          2HB       GLN   5  26.955  22.200  20.282
   26   1HG   GLN   5          1HG       GLN   5  27.180  23.135  22.447
   27   2HG   GLN   5          2HG       GLN   5  26.281  24.097  21.258
   28   1HE2  GLN   5          1HE2      GLN   5  24.337  21.575  22.478
   29   2HE2  GLN   5          2HE2      GLN   5  23.558  22.405  23.743
   30    HA   PRO   6           HA       PRO   6  24.301  20.521  16.542
   31   1HB   PRO   6          1HB       PRO   6  25.048  22.197  14.385
   32   2HB   PRO   6          2HB       PRO   6  23.452  22.010  15.156
   33   1HG   PRO   6          1HG       PRO   6  25.245  24.355  15.350
   34   2HG   PRO   6          2HG       PRO   6  23.582  24.194  15.899
   35   1HD   PRO   6          1HD       PRO   6  26.031  24.014  17.506
   36   2HD   PRO   6          2HD       PRO   6  24.370  24.021  18.101
   37    H    TRP   7           H        TRP   7  27.013  20.995  17.913
   38    HA   TRP   7           HA       TRP   7  28.668  19.540  15.888
   39   1HB   TRP   7          1HB       TRP   7  30.576  20.702  16.691
   40   2HB   TRP   7          2HB       TRP   7  29.389  21.963  16.617
   41    HD1  TRP   7           HD1      TRP   7  31.185  19.708  19.161
   42    HE1  TRP   7           HE1      TRP   7  31.156  20.997  21.349
   43    HE3  TRP   7           HE3      TRP   7  28.234  23.340  17.889
   44    HZ2  TRP   7           HZ2      TRP   7  30.006  23.435  22.482
   45    HZ3  TRP   7           HZ3      TRP   7  27.610  25.230  19.419
   46    HH2  TRP   7           HH2      TRP   7  28.511  25.254  21.731
   47    H    CY3   8           H        CY3   8  26.791  19.151  18.425
   48    HA   CY3   8           HA       CY3   8  28.081  18.126  20.474
   49   1HB   CY3   8          1HB       CY3   8  25.838  18.004  20.889
   50   2HB   CY3   8          2HB       CY3   8  25.937  16.360  20.371
   51   1HN1  CY3   8          1HN1      CY3   8  30.045  16.919  19.793
   52   2HN1  CY3   8          2HN1      CY3   8  29.962  15.273  19.406
  Start of MODEL    8
    1   1H    CYS   2          1H        CYS   2  22.798  17.873  21.811
    2    HA   CYS   2           HA       CYS   2  21.652  18.612  19.175
    3   1HB   CYS   2          1HB       CYS   2  22.230  16.183  18.752
    4   2HB   CYS   2          2HB       CYS   2  23.473  17.390  18.737
    5    HA   HYP   3           HA       HYP   3  19.905  19.201  18.492
    6   1HB   HYP   3          1HB       HYP   3  17.770  19.580  17.773
    7   2HB   HYP   3          2HB       HYP   3  17.200  19.911  19.398
    8   1HD   HYP   3          1HD       HYP   3  18.161  15.976  19.635
    9   2HD   HYP   3          2HD       HYP   3  17.624  17.065  20.929
   10    HOD  HYP   3           HOD      HYP   3  17.325  17.897  16.979
   11    HG   HYP   3           HG       HYP   3  16.095  17.790  19.147
   12    H    DTR   4           H        DTR   4  21.387  20.274  19.770
   13    HA   DTR   4           HA       DTR   4  21.622  21.186  22.272
   14   1HB   DTR   4          1HB       DTR   4  20.749  23.423  22.385
   15   2HB   DTR   4          2HB       DTR   4  19.420  22.319  22.328
   16    HD1  DTR   4           HD1      DTR   4  18.259  22.107  19.772
   17    HE1  DTR   4           HE1      DTR   4  17.845  24.056  18.195
   18    HZ2  DTR   4           HZ2      DTR   4  18.796  26.795  17.766
   19    HH2  DTR   4           HH2      DTR   4  20.427  28.339  18.791
   20    HZ3  DTR   4           HZ3      DTR   4  21.757  27.623  20.743
   21    HE3  DTR   4           HE3      DTR   4  21.456  25.299  21.664
   22    H    GLN   5           H        GLN   5  23.479  20.656  21.041
   23    HA   GLN   5           HA       GLN   5  24.615  23.028  19.608
   24   1HB   GLN   5          1HB       GLN   5  26.129  20.888  21.159
   25   2HB   GLN   5          2HB       GLN   5  26.790  22.033  20.077
   26   1HG   GLN   5          1HG       GLN   5  26.965  22.962  22.320
   27   2HG   GLN   5          2HG       GLN   5  25.939  23.865  21.201
   28   1HE2  GLN   5          1HE2      GLN   5  24.950  20.894  22.954
   29   2HE2  GLN   5          2HE2      GLN   5  23.771  21.651  23.900
   30    HA   PRO   6           HA       PRO   6  24.232  19.838  16.589
   31   1HB   PRO   6          1HB       PRO   6  24.818  21.464  14.317
   32   2HB   PRO   6          2HB       PRO   6  23.223  21.195  15.064
   33   1HG   PRO   6          1HG       PRO   6  24.803  23.674  15.142
   34   2HG   PRO   6          2HG       PRO   6  23.162  23.405  15.714
   35   1HD   PRO   6          1HD       PRO   6  25.622  23.516  17.314
   36   2HD   PRO   6          2HD       PRO   6  23.964  23.463  17.904
   37    H    TRP   7           H        TRP   7  26.828  20.752  17.952
   38    HA   TRP   7           HA       TRP   7  28.613  19.355  16.032
   39   1HB   TRP   7          1HB       TRP   7  30.387  20.815  16.638
   40   2HB   TRP   7          2HB       TRP   7  29.069  21.931  16.560
   41    HD1  TRP   7           HD1      TRP   7  31.166  19.974  19.111
   42    HE1  TRP   7           HE1      TRP   7  31.062  21.329  21.263
   43    HE3  TRP   7           HE3      TRP   7  27.874  23.295  17.808
   44    HZ2  TRP   7           HZ2      TRP   7  29.720  23.666  22.347
   45    HZ3  TRP   7           HZ3      TRP   7  27.091  25.152  19.316
   46    HH2  TRP   7           HH2      TRP   7  28.062  25.330  21.593
   47    H    CY3   8           H        CY3   8  26.844  19.118  18.715
   48    HA   CY3   8           HA       CY3   8  28.368  18.322  20.761
   49   1HB   CY3   8          1HB       CY3   8  25.759  18.168  20.473
   50   2HB   CY3   8          2HB       CY3   8  26.518  17.054  21.566
   51   1HN1  CY3   8          1HN1      CY3   8  29.755  16.467  21.275
   52   2HN1  CY3   8          2HN1      CY3   8  30.057  15.223  20.161
  Start of MODEL    9
    1   1H    CYS   2          1H        CYS   2  23.298  16.126  20.810
    2    HA   CYS   2           HA       CYS   2  21.773  18.491  20.592
    3   1HB   CYS   2          1HB       CYS   2  21.255  16.762  18.355
    4   2HB   CYS   2          2HB       CYS   2  22.361  18.109  18.429
    5    HA   HYP   3           HA       HYP   3  20.198  18.923  18.628
    6   1HB   HYP   3          1HB       HYP   3  18.204  19.104  17.524
    7   2HB   HYP   3          2HB       HYP   3  17.670  20.197  18.783
    8   1HD   HYP   3          1HD       HYP   3  17.779  16.215  19.894
    9   2HD   HYP   3          2HD       HYP   3  17.504  17.357  21.198
   10    HOD  HYP   3           HOD      HYP   3  16.208  17.969  17.487
   11    HG   HYP   3           HG       HYP   3  16.242  18.700  19.711
   12    H    DTR   4           H        DTR   4  21.559  20.361  19.679
   13    HA   DTR   4           HA       DTR   4  21.608  21.622  22.092
   14   1HB   DTR   4          1HB       DTR   4  20.550  23.738  21.879
   15   2HB   DTR   4          2HB       DTR   4  19.292  22.565  21.836
   16    HD1  DTR   4           HD1      DTR   4  18.664  21.911  19.043
   17    HE1  DTR   4           HE1      DTR   4  18.295  23.635  17.256
   18    HZ2  DTR   4           HZ2      DTR   4  18.900  26.505  16.790
   19    HH2  DTR   4           HH2      DTR   4  20.039  28.350  17.985
   20    HZ3  DTR   4           HZ3      DTR   4  21.040  27.939  20.211
   21    HE3  DTR   4           HE3      DTR   4  20.909  25.644  21.233
   22    H    GLN   5           H        GLN   5  23.535  21.069  20.974
   23    HA   GLN   5           HA       GLN   5  24.674  23.404  19.519
   24   1HB   GLN   5          1HB       GLN   5  25.954  21.332  21.311
   25   2HB   GLN   5          2HB       GLN   5  26.858  22.264  20.176
   26   1HG   GLN   5          1HG       GLN   5  26.842  23.391  22.391
   27   2HG   GLN   5          2HG       GLN   5  26.162  24.282  21.012
   28   1HE2  GLN   5          1HE2      GLN   5  24.986  22.037  23.620
   29   2HE2  GLN   5          2HE2      GLN   5  23.551  22.889  23.895
   30    HA   PRO   6           HA       PRO   6  24.242  20.204  16.533
   31   1HB   PRO   6          1HB       PRO   6  25.045  21.611  14.254
   32   2HB   PRO   6          2HB       PRO   6  23.461  21.680  15.065
   33   1HG   PRO   6          1HG       PRO   6  25.551  23.802  15.031
   34   2HG   PRO   6          2HG       PRO   6  23.851  23.940  15.453
   35   1HD   PRO   6          1HD       PRO   6  26.107  23.708  17.287
   36   2HD   PRO   6          2HD       PRO   6  24.416  23.900  17.718
   37    H    TRP   7           H        TRP   7  26.987  21.024  17.877
   38    HA   TRP   7           HA       TRP   7  28.706  19.367  16.044
   39   1HB   TRP   7          1HB       TRP   7  30.596  20.503  16.920
   40   2HB   TRP   7          2HB       TRP   7  29.454  21.807  16.740
   41    HD1  TRP   7           HD1      TRP   7  30.958  19.529  19.453
   42    HE1  TRP   7           HE1      TRP   7  30.842  20.856  21.617
   43    HE3  TRP   7           HE3      TRP   7  28.350  23.309  17.876
   44    HZ2  TRP   7           HZ2      TRP   7  29.757  23.387  22.592
   45    HZ3  TRP   7           HZ3      TRP   7  27.708  25.259  19.318
   46    HH2  TRP   7           HH2      TRP   7  28.436  25.284  21.682
   47    H    CY3   8           H        CY3   8  26.780  19.256  18.577
   48    HA   CY3   8           HA       CY3   8  27.697  18.308  20.759
   49   1HB   CY3   8          1HB       CY3   8  25.356  18.171  20.555
   50   2HB   CY3   8          2HB       CY3   8  25.717  16.465  20.485
   51   1HN1  CY3   8          1HN1      CY3   8  27.683  16.194  17.915
   52   2HN1  CY3   8          2HN1      CY3   8  28.695  14.990  18.562
  Start of MODEL   10
    1   1H    CYS   2          1H        CYS   2  20.766  16.089  22.786
    2    HA   CYS   2           HA       CYS   2  21.121  18.553  21.485
    3   1HB   CYS   2          1HB       CYS   2  22.940  16.408  20.731
    4   2HB   CYS   2          2HB       CYS   2  21.904  16.738  19.386
    5    HA   HYP   3           HA       HYP   3  20.892  18.542  18.654
    6   1HB   HYP   3          1HB       HYP   3  19.648  18.984  16.797
    7   2HB   HYP   3          2HB       HYP   3  18.495  19.917  17.739
    8   1HD   HYP   3          1HD       HYP   3  18.035  16.054  18.987
    9   2HD   HYP   3          2HD       HYP   3  17.193  17.430  19.698
   10    HOD  HYP   3           HOD      HYP   3  17.664  16.450  16.394
   11    HG   HYP   3           HG       HYP   3  16.968  18.168  17.434
   12    H    DTR   4           H        DTR   4  21.848  20.164  19.744
   13    HA   DTR   4           HA       DTR   4  21.343  21.562  21.994
   14   1HB   DTR   4          1HB       DTR   4  20.371  23.639  21.484
   15   2HB   DTR   4          2HB       DTR   4  19.156  22.452  21.173
   16    HD1  DTR   4           HD1      DTR   4  19.121  21.767  18.363
   17    HE1  DTR   4           HE1      DTR   4  19.183  23.457  16.480
   18    HZ2  DTR   4           HZ2      DTR   4  19.940  26.242  16.046
   19    HH2  DTR   4           HH2      DTR   4  20.863  28.116  17.365
   20    HZ3  DTR   4           HZ3      DTR   4  21.388  27.807  19.753
   21    HE3  DTR   4           HE3      DTR   4  20.978  25.562  20.833
   22    H    GLN   5           H        GLN   5  23.563  20.775  20.652
   23    HA   GLN   5           HA       GLN   5  24.835  23.350  19.765
   24   1HB   GLN   5          1HB       GLN   5  26.139  21.000  21.247
   25   2HB   GLN   5          2HB       GLN   5  26.950  22.129  20.258
   26   1HG   GLN   5          1HG       GLN   5  27.128  22.857  22.551
   27   2HG   GLN   5          2HG       GLN   5  26.336  23.954  21.417
   28   1HE2  GLN   5          1HE2      GLN   5  23.868  24.164  21.766
   29   2HE2  GLN   5          2HE2      GLN   5  23.213  23.723  23.272
   30    HA   PRO   6           HA       PRO   6  24.276  20.337  16.589
   31   1HB   PRO   6          1HB       PRO   6  24.994  21.979  14.373
   32   2HB   PRO   6          2HB       PRO   6  23.397  21.750  15.108
   33   1HG   PRO   6          1HG       PRO   6  25.043  24.171  15.251
   34   2HG   PRO   6          2HG       PRO   6  23.413  23.943  15.871
   35   1HD   PRO   6          1HD       PRO   6  25.969  23.889  17.351
   36   2HD   PRO   6          2HD       PRO   6  24.350  23.916  18.047
   37    H    TRP   7           H        TRP   7  27.018  21.060  17.889
   38    HA   TRP   7           HA       TRP   7  28.695  19.636  15.863
   39   1HB   TRP   7          1HB       TRP   7  30.587  20.809  16.706
   40   2HB   TRP   7          2HB       TRP   7  29.384  22.054  16.734
   41    HD1  TRP   7           HD1      TRP   7  31.124  19.558  19.106
   42    HE1  TRP   7           HE1      TRP   7  31.087  20.613  21.388
   43    HE3  TRP   7           HE3      TRP   7  28.364  23.438  18.082
   44    HZ2  TRP   7           HZ2      TRP   7  30.020  23.039  22.707
   45    HZ3  TRP   7           HZ3      TRP   7  27.785  25.203  19.761
   46    HH2  TRP   7           HH2      TRP   7  28.630  24.983  22.084
   47    H    CY3   8           H        CY3   8  26.876  19.254  18.505
   48    HA   CY3   8           HA       CY3   8  27.990  18.200  20.561
   49   1HB   CY3   8          1HB       CY3   8  25.795  17.628  20.860
   50   2HB   CY3   8          2HB       CY3   8  26.093  16.147  20.008
   51   1HN1  CY3   8          1HN1      CY3   8  29.934  17.028  20.628
   52   2HN1  CY3   8          2HN1      CY3   8  30.182  15.529  19.867
  Start of MODEL   11
    1   1H    CYS   2          1H        CYS   2  22.924  18.010  21.456
    2    HA   CYS   2           HA       CYS   2  21.495  18.745  18.939
    3   1HB   CYS   2          1HB       CYS   2  22.096  16.440  18.239
    4   2HB   CYS   2          2HB       CYS   2  23.368  17.624  18.287
    5    HA   HYP   3           HA       HYP   3  19.670  19.358  18.620
    6   1HB   HYP   3          1HB       HYP   3  17.455  19.605  18.139
    7   2HB   HYP   3          2HB       HYP   3  17.040  19.833  19.825
    8   1HD   HYP   3          1HD       HYP   3  18.217  15.954  19.852
    9   2HD   HYP   3          2HD       HYP   3  17.798  17.021  21.206
   10    HOD  HYP   3           HOD      HYP   3  18.195  17.155  17.819
   11    HG   HYP   3           HG       HYP   3  16.028  17.655  19.601
   12    H    DTR   4           H        DTR   4  21.253  20.281  19.821
   13    HA   DTR   4           HA       DTR   4  21.679  21.096  22.347
   14   1HB   DTR   4          1HB       DTR   4  20.866  23.364  22.567
   15   2HB   DTR   4          2HB       DTR   4  19.538  22.260  22.627
   16    HD1  DTR   4           HD1      DTR   4  18.054  22.126  20.279
   17    HE1  DTR   4           HE1      DTR   4  17.485  24.075  18.775
   18    HZ2  DTR   4           HZ2      DTR   4  18.454  26.817  18.229
   19    HH2  DTR   4           HH2      DTR   4  20.250  28.306  19.028
   20    HZ3  DTR   4           HZ3      DTR   4  21.821  27.528  20.781
   21    HE3  DTR   4           HE3      DTR   4  21.563  25.214  21.728
   22    H    GLN   5           H        GLN   5  23.435  20.618  21.009
   23    HA   GLN   5           HA       GLN   5  24.518  22.991  19.548
   24   1HB   GLN   5          1HB       GLN   5  26.079  20.946  21.145
   25   2HB   GLN   5          2HB       GLN   5  26.745  22.060  20.036
   26   1HG   GLN   5          1HG       GLN   5  26.878  23.020  22.274
   27   2HG   GLN   5          2HG       GLN   5  25.919  23.910  21.095
   28   1HE2  GLN   5          1HE2      GLN   5  24.964  21.062  23.108
   29   2HE2  GLN   5          2HE2      GLN   5  23.704  21.859  23.913
   30    HA   PRO   6           HA       PRO   6  24.265  19.748  16.581
   31   1HB   PRO   6          1HB       PRO   6  24.752  21.292  14.266
   32   2HB   PRO   6          2HB       PRO   6  23.207  21.123  15.127
   33   1HG   PRO   6          1HG       PRO   6  24.964  23.520  15.069
   34   2HG   PRO   6          2HG       PRO   6  23.272  23.386  15.559
   35   1HD   PRO   6          1HD       PRO   6  25.626  23.461  17.291
   36   2HD   PRO   6          2HD       PRO   6  23.940  23.404  17.804
   37    H    TRP   7           H        TRP   7  26.852  20.767  17.891
   38    HA   TRP   7           HA       TRP   7  28.696  19.348  15.995
   39   1HB   TRP   7          1HB       TRP   7  30.433  20.792  16.641
   40   2HB   TRP   7          2HB       TRP   7  29.110  21.914  16.560
   41    HD1  TRP   7           HD1      TRP   7  31.129  19.903  19.149
   42    HE1  TRP   7           HE1      TRP   7  31.010  21.236  21.290
   43    HE3  TRP   7           HE3      TRP   7  27.937  23.328  17.764
   44    HZ2  TRP   7           HZ2      TRP   7  29.705  23.609  22.354
   45    HZ3  TRP   7           HZ3      TRP   7  27.180  25.173  19.273
   46    HH2  TRP   7           HH2      TRP   7  28.093  25.307  21.573
   47    H    CY3   8           H        CY3   8  26.924  19.190  18.694
   48    HA   CY3   8           HA       CY3   8  28.157  18.426  20.844
   49   1HB   CY3   8          1HB       CY3   8  25.703  18.148  20.490
   50   2HB   CY3   8          2HB       CY3   8  26.382  16.759  21.258
   51   1HN1  CY3   8          1HN1      CY3   8  27.911  16.039  18.184
   52   2HN1  CY3   8          2HN1      CY3   8  29.167  15.055  18.730
  Start of MODEL   12
    1   1H    CYS   2          1H        CYS   2  21.542  16.667  22.667
    2    HA   CYS   2           HA       CYS   2  21.467  18.654  20.754
    3   1HB   CYS   2          1HB       CYS   2  21.656  16.601  18.813
    4   2HB   CYS   2          2HB       CYS   2  22.801  17.883  19.053
    5    HA   HYP   3           HA       HYP   3  20.168  18.851  18.551
    6   1HB   HYP   3          1HB       HYP   3  18.287  18.885  17.264
    7   2HB   HYP   3          2HB       HYP   3  17.673  20.127  18.321
    8   1HD   HYP   3          1HD       HYP   3  17.744  16.169  19.425
    9   2HD   HYP   3          2HD       HYP   3  17.265  17.135  20.822
   10    HOD  HYP   3           HOD      HYP   3  17.097  16.884  17.463
   11    HG   HYP   3           HG       HYP   3  16.209  18.734  19.447
   12    H    DTR   4           H        DTR   4  21.444  20.217  19.699
   13    HA   DTR   4           HA       DTR   4  21.270  21.686  21.982
   14   1HB   DTR   4          1HB       DTR   4  20.471  23.873  21.410
   15   2HB   DTR   4          2HB       DTR   4  19.147  22.764  21.411
   16    HD1  DTR   4           HD1      DTR   4  18.384  21.946  18.832
   17    HE1  DTR   4           HE1      DTR   4  18.343  23.376  16.757
   18    HZ2  DTR   4           HZ2      DTR   4  19.465  25.881  15.779
   19    HH2  DTR   4           HH2      DTR   4  20.966  27.675  16.617
   20    HZ3  DTR   4           HZ3      DTR   4  21.915  27.519  18.911
   21    HE3  DTR   4           HE3      DTR   4  21.356  25.529  20.337
   22    H    GLN   5           H        GLN   5  23.437  20.914  21.069
   23    HA   GLN   5           HA       GLN   5  24.719  23.243  19.686
   24   1HB   GLN   5          1HB       GLN   5  25.978  21.168  21.490
   25   2HB   GLN   5          2HB       GLN   5  26.812  22.178  20.385
   26   1HG   GLN   5          1HG       GLN   5  26.787  23.218  22.611
   27   2HG   GLN   5          2HG       GLN   5  26.138  24.140  21.262
   28   1HE2  GLN   5          1HE2      GLN   5  23.649  24.404  21.290
   29   2HE2  GLN   5          2HE2      GLN   5  22.852  24.272  22.783
   30    HA   PRO   6           HA       PRO   6  24.335  20.049  16.672
   31   1HB   PRO   6          1HB       PRO   6  25.060  21.592  14.426
   32   2HB   PRO   6          2HB       PRO   6  23.456  21.452  15.146
   33   1HG   PRO   6          1HG       PRO   6  25.248  23.794  15.241
   34   2HG   PRO   6          2HG       PRO   6  23.554  23.698  15.718
   35   1HD   PRO   6          1HD       PRO   6  25.919  23.673  17.432
   36   2HD   PRO   6          2HD       PRO   6  24.232  23.682  17.955
   37    H    TRP   7           H        TRP   7  27.083  21.159  17.888
   38    HA   TRP   7           HA       TRP   7  28.828  19.714  15.931
   39   1HB   TRP   7          1HB       TRP   7  30.669  20.877  16.898
   40   2HB   TRP   7          2HB       TRP   7  29.438  22.089  16.862
   41    HD1  TRP   7           HD1      TRP   7  31.096  19.648  19.356
   42    HE1  TRP   7           HE1      TRP   7  30.921  20.790  21.625
   43    HE3  TRP   7           HE3      TRP   7  28.334  23.406  18.089
   44    HZ2  TRP   7           HZ2      TRP   7  29.724  23.215  22.807
   45    HZ3  TRP   7           HZ3      TRP   7  27.628  25.229  19.662
   46    HH2  TRP   7           HH2      TRP   7  28.347  25.112  22.034
   47    H    CY3   8           H        CY3   8  27.039  19.273  18.610
   48    HA   CY3   8           HA       CY3   8  28.287  18.102  20.528
   49   1HB   CY3   8          1HB       CY3   8  25.801  18.142  20.339
   50   2HB   CY3   8          2HB       CY3   8  26.339  16.594  20.893
   51   1HN1  CY3   8          1HN1      CY3   8  29.708  16.291  20.878
   52   2HN1  CY3   8          2HN1      CY3   8  30.006  15.076  19.744
  Start of MODEL   13
    1   1H    CYS   2          1H        CYS   2  21.133  15.749  22.452
    2    HA   CYS   2           HA       CYS   2  21.152  18.479  21.404
    3   1HB   CYS   2          1HB       CYS   2  22.951  16.393  20.529
    4   2HB   CYS   2          2HB       CYS   2  21.800  16.671  19.246
    5    HA   HYP   3           HA       HYP   3  20.760  18.594  18.576
    6   1HB   HYP   3          1HB       HYP   3  19.344  19.060  16.845
    7   2HB   HYP   3          2HB       HYP   3  18.411  20.111  17.868
    8   1HD   HYP   3          1HD       HYP   3  17.942  16.139  18.873
    9   2HD   HYP   3          2HD       HYP   3  17.147  17.340  19.884
   10    HOD  HYP   3           HOD      HYP   3  16.936  16.754  16.700
   11    HG   HYP   3           HG       HYP   3  16.679  18.601  17.964
   12    H    DTR   4           H        DTR   4  21.834  20.177  19.672
   13    HA   DTR   4           HA       DTR   4  21.522  21.399  22.056
   14   1HB   DTR   4          1HB       DTR   4  20.511  23.538  21.764
   15   2HB   DTR   4          2HB       DTR   4  19.273  22.349  21.514
   16    HD1  DTR   4           HD1      DTR   4  18.852  21.827  18.756
   17    HE1  DTR   4           HE1      DTR   4  18.784  23.551  16.913
   18    HZ2  DTR   4           HZ2      DTR   4  19.689  26.342  16.466
   19    HH2  DTR   4           HH2      DTR   4  20.846  28.107  17.737
   20    HZ3  DTR   4           HZ3      DTR   4  21.608  27.669  20.063
   21    HE3  DTR   4           HE3      DTR   4  21.177  25.438  21.085
   22    H    GLN   5           H        GLN   5  23.702  20.795  20.683
   23    HA   GLN   5           HA       GLN   5  24.807  23.402  19.687
   24   1HB   GLN   5          1HB       GLN   5  26.259  21.208  21.262
   25   2HB   GLN   5          2HB       GLN   5  27.039  22.249  20.159
   26   1HG   GLN   5          1HG       GLN   5  27.241  23.218  22.351
   27   2HG   GLN   5          2HG       GLN   5  26.380  24.176  21.150
   28   1HE2  GLN   5          1HE2      GLN   5  23.975  24.475  21.635
   29   2HE2  GLN   5          2HE2      GLN   5  23.356  24.069  23.163
   30    HA   PRO   6           HA       PRO   6  24.241  20.366  16.619
   31   1HB   PRO   6          1HB       PRO   6  25.051  21.902  14.332
   32   2HB   PRO   6          2HB       PRO   6  23.437  21.801  15.061
   33   1HG   PRO   6          1HG       PRO   6  25.252  24.129  15.163
   34   2HG   PRO   6          2HG       PRO   6  23.602  24.012  15.752
   35   1HD   PRO   6          1HD       PRO   6  26.096  23.870  17.300
   36   2HD   PRO   6          2HD       PRO   6  24.462  23.983  17.931
   37    H    TRP   7           H        TRP   7  27.087  21.197  17.737
   38    HA   TRP   7           HA       TRP   7  28.645  19.500  15.834
   39   1HB   TRP   7          1HB       TRP   7  30.558  20.699  16.556
   40   2HB   TRP   7          2HB       TRP   7  29.369  21.939  16.512
   41    HD1  TRP   7           HD1      TRP   7  31.172  19.683  19.035
   42    HE1  TRP   7           HE1      TRP   7  31.216  21.003  21.214
   43    HE3  TRP   7           HE3      TRP   7  28.303  23.411  17.784
   44    HZ2  TRP   7           HZ2      TRP   7  30.135  23.467  22.345
   45    HZ3  TRP   7           HZ3      TRP   7  27.719  25.293  19.313
   46    HH2  TRP   7           HH2      TRP   7  28.679  25.302  21.599
   47    H    CY3   8           H        CY3   8  26.931  19.430  18.552
   48    HA   CY3   8           HA       CY3   8  28.070  18.385  20.631
   49   1HB   CY3   8          1HB       CY3   8  25.748  18.334  20.817
   50   2HB   CY3   8          2HB       CY3   8  26.007  16.627  20.632
   51   1HN1  CY3   8          1HN1      CY3   8  27.038  16.047  18.166
   52   2HN1  CY3   8          2HN1      CY3   8  28.254  14.892  18.466
  Start of MODEL   14
    1   1H    CYS   2          1H        CYS   2  22.162  17.462  22.130
    2    HA   CYS   2           HA       CYS   2  21.533  18.558  19.469
    3   1HB   CYS   2          1HB       CYS   2  21.769  15.931  18.893
    4   2HB   CYS   2          2HB       CYS   2  22.933  17.153  18.507
    5    HA   HYP   3           HA       HYP   3  19.835  19.193  18.555
    6   1HB   HYP   3          1HB       HYP   3  17.701  19.479  17.747
    7   2HB   HYP   3          2HB       HYP   3  17.306  20.324  19.222
    8   1HD   HYP   3          1HD       HYP   3  17.764  16.236  19.506
    9   2HD   HYP   3          2HD       HYP   3  17.505  17.013  21.067
   10    HOD  HYP   3           HOD      HYP   3  16.856  17.066  17.820
   11    HG   HYP   3           HG       HYP   3  16.082  18.621  20.068
   12    H    DTR   4           H        DTR   4  21.316  20.283  19.699
   13    HA   DTR   4           HA       DTR   4  21.635  21.170  22.231
   14   1HB   DTR   4          1HB       DTR   4  20.821  23.456  22.328
   15   2HB   DTR   4          2HB       DTR   4  19.516  22.321  22.405
   16    HD1  DTR   4           HD1      DTR   4  18.046  22.094  20.068
   17    HE1  DTR   4           HE1      DTR   4  17.467  23.980  18.456
   18    HZ2  DTR   4           HZ2      DTR   4  18.439  26.676  17.784
   19    HH2  DTR   4           HH2      DTR   4  20.230  28.208  18.546
   20    HZ3  DTR   4           HZ3      DTR   4  21.785  27.518  20.354
   21    HE3  DTR   4           HE3      DTR   4  21.534  25.240  21.382
   22    H    GLN   5           H        GLN   5  23.469  20.660  21.019
   23    HA   GLN   5           HA       GLN   5  24.657  22.999  19.605
   24   1HB   GLN   5          1HB       GLN   5  26.121  20.799  21.084
   25   2HB   GLN   5          2HB       GLN   5  26.808  22.008  20.084
   26   1HG   GLN   5          1HG       GLN   5  26.942  22.780  22.375
   27   2HG   GLN   5          2HG       GLN   5  25.897  23.742  21.331
   28   1HE2  GLN   5          1HE2      GLN   5  25.384  20.708  23.246
   29   2HE2  GLN   5          2HE2      GLN   5  24.030  21.286  24.079
   30    HA   PRO   6           HA       PRO   6  24.373  19.881  16.483
   31   1HB   PRO   6          1HB       PRO   6  24.900  21.528  14.251
   32   2HB   PRO   6          2HB       PRO   6  23.340  21.328  15.077
   33   1HG   PRO   6          1HG       PRO   6  25.101  23.717  15.156
   34   2HG   PRO   6          2HG       PRO   6  23.411  23.572  15.608
   35   1HD   PRO   6          1HD       PRO   6  25.735  23.554  17.386
   36   2HD   PRO   6          2HD       PRO   6  24.038  23.478  17.880
   37    H    TRP   7           H        TRP   7  26.915  20.848  17.905
   38    HA   TRP   7           HA       TRP   7  28.834  19.555  15.998
   39   1HB   TRP   7          1HB       TRP   7  30.517  20.996  16.789
   40   2HB   TRP   7          2HB       TRP   7  29.167  22.089  16.717
   41    HD1  TRP   7           HD1      TRP   7  31.173  19.997  19.243
   42    HE1  TRP   7           HE1      TRP   7  31.026  21.206  21.440
   43    HE3  TRP   7           HE3      TRP   7  27.948  23.400  17.979
   44    HZ2  TRP   7           HZ2      TRP   7  29.650  23.528  22.598
   45    HZ3  TRP   7           HZ3      TRP   7  27.140  25.183  19.549
   46    HH2  TRP   7           HH2      TRP   7  28.021  25.237  21.868
   47    H    CY3   8           H        CY3   8  26.969  19.251  18.648
   48    HA   CY3   8           HA       CY3   8  28.217  18.334  20.761
   49   1HB   CY3   8          1HB       CY3   8  25.694  18.239  20.272
   50   2HB   CY3   8          2HB       CY3   8  26.306  16.951  21.255
   51   1HN1  CY3   8          1HN1      CY3   8  30.227  17.142  20.715
   52   2HN1  CY3   8          2HN1      CY3   8  30.374  15.612  19.990
  Start of MODEL   15
    1   1H    CYS   2          1H        CYS   2  21.972  16.714  22.467
    2    HA   CYS   2           HA       CYS   2  21.738  18.541  20.144
    3   1HB   CYS   2          1HB       CYS   2  21.870  15.907  19.131
    4   2HB   CYS   2          2HB       CYS   2  23.001  17.203  18.907
    5    HA   HYP   3           HA       HYP   3  20.534  19.051  18.480
    6   1HB   HYP   3          1HB       HYP   3  18.860  19.649  17.087
    7   2HB   HYP   3          2HB       HYP   3  17.869  20.224  18.412
    8   1HD   HYP   3          1HD       HYP   3  18.033  16.213  19.063
    9   2HD   HYP   3          2HD       HYP   3  17.305  17.427  20.118
   10    HOD  HYP   3           HOD      HYP   3  17.308  16.860  16.615
   11    HG   HYP   3           HG       HYP   3  16.523  18.334  17.979
   12    H    DTR   4           H        DTR   4  21.622  20.377  19.761
   13    HA   DTR   4           HA       DTR   4  21.488  21.387  22.250
   14   1HB   DTR   4          1HB       DTR   4  20.536  23.585  22.163
   15   2HB   DTR   4          2HB       DTR   4  19.271  22.421  21.960
   16    HD1  DTR   4           HD1      DTR   4  18.430  22.120  19.322
   17    HE1  DTR   4           HE1      DTR   4  18.155  23.991  17.631
   18    HZ2  DTR   4           HZ2      DTR   4  19.082  26.739  17.206
   19    HH2  DTR   4           HH2      DTR   4  20.537  28.372  18.349
   20    HZ3  DTR   4           HZ3      DTR   4  21.652  27.764  20.466
   21    HE3  DTR   4           HE3      DTR   4  21.302  25.468  21.444
   22    H    GLN   5           H        GLN   5  23.395  20.701  20.895
   23    HA   GLN   5           HA       GLN   5  24.721  23.088  19.680
   24   1HB   GLN   5          1HB       GLN   5  26.056  20.771  21.132
   25   2HB   GLN   5          2HB       GLN   5  26.811  21.981  20.185
   26   1HG   GLN   5          1HG       GLN   5  26.970  22.692  22.489
   27   2HG   GLN   5          2HG       GLN   5  26.009  23.734  21.445
   28   1HE2  GLN   5          1HE2      GLN   5  24.830  20.667  22.892
   29   2HE2  GLN   5          2HE2      GLN   5  23.717  21.389  23.943
   30    HA   PRO   6           HA       PRO   6  24.220  19.986  16.564
   31   1HB   PRO   6          1HB       PRO   6  24.921  21.621  14.335
   32   2HB   PRO   6          2HB       PRO   6  23.311  21.437  15.034
   33   1HG   PRO   6          1HG       PRO   6  25.063  23.801  15.215
   34   2HG   PRO   6          2HG       PRO   6  23.385  23.659  15.711
   35   1HD   PRO   6          1HD       PRO   6  25.787  23.578  17.396
   36   2HD   PRO   6          2HD       PRO   6  24.116  23.593  17.956
   37    H    TRP   7           H        TRP   7  26.900  21.013  17.852
   38    HA   TRP   7           HA       TRP   7  28.668  19.578  15.930
   39   1HB   TRP   7          1HB       TRP   7  30.452  20.911  16.721
   40   2HB   TRP   7          2HB       TRP   7  29.163  22.063  16.729
   41    HD1  TRP   7           HD1      TRP   7  31.093  19.744  19.120
   42    HE1  TRP   7           HE1      TRP   7  30.998  20.876  21.402
   43    HE3  TRP   7           HE3      TRP   7  28.042  23.399  18.064
   44    HZ2  TRP   7           HZ2      TRP   7  29.766  23.197  22.675
   45    HZ3  TRP   7           HZ3      TRP   7  27.326  25.129  19.724
   46    HH2  TRP   7           HH2      TRP   7  28.226  25.016  22.030
   47    H    CY3   8           H        CY3   8  26.883  19.280  18.651
   48    HA   CY3   8           HA       CY3   8  28.143  18.265  20.705
   49   1HB   CY3   8          1HB       CY3   8  25.605  18.156  20.172
   50   2HB   CY3   8          2HB       CY3   8  26.266  16.981  21.251
   51   1HN1  CY3   8          1HN1      CY3   8  29.265  16.394  21.440
   52   2HN1  CY3   8          2HN1      CY3   8  29.825  15.189  20.388
  Start of MODEL   16
    1   1H    CYS   2          1H        CYS   2  22.298  17.931  22.338
    2    HA   CYS   2           HA       CYS   2  21.738  18.356  19.448
    3   1HB   CYS   2          1HB       CYS   2  22.107  15.744  19.476
    4   2HB   CYS   2          2HB       CYS   2  23.343  16.890  19.090
    5    HA   HYP   3           HA       HYP   3  20.138  18.865  18.454
    6   1HB   HYP   3          1HB       HYP   3  18.186  19.104  17.392
    7   2HB   HYP   3          2HB       HYP   3  17.456  19.881  18.771
    8   1HD   HYP   3          1HD       HYP   3  18.064  15.949  19.822
    9   2HD   HYP   3          2HD       HYP   3  17.509  17.186  20.949
   10    HOD  HYP   3           HOD      HYP   3  16.492  17.222  17.109
   11    HG   HYP   3           HG       HYP   3  16.177  18.002  19.142
   12    H    DTR   4           H        DTR   4  21.494  20.146  19.787
   13    HA   DTR   4           HA       DTR   4  21.329  21.488  22.129
   14   1HB   DTR   4          1HB       DTR   4  20.498  23.694  21.719
   15   2HB   DTR   4          2HB       DTR   4  19.183  22.575  21.624
   16    HD1  DTR   4           HD1      DTR   4  18.508  21.924  18.940
   17    HE1  DTR   4           HE1      DTR   4  18.386  23.589  17.039
   18    HZ2  DTR   4           HZ2      DTR   4  19.377  26.255  16.365
   19    HH2  DTR   4           HH2      DTR   4  20.777  28.004  17.408
   20    HZ3  DTR   4           HZ3      DTR   4  21.723  27.643  19.657
   21    HE3  DTR   4           HE3      DTR   4  21.277  25.465  20.868
   22    H    GLN   5           H        GLN   5  23.381  20.665  21.004
   23    HA   GLN   5           HA       GLN   5  24.785  23.030  19.821
   24   1HB   GLN   5          1HB       GLN   5  26.064  20.627  21.203
   25   2HB   GLN   5          2HB       GLN   5  26.828  21.876  20.310
   26   1HG   GLN   5          1HG       GLN   5  26.958  22.426  22.682
   27   2HG   GLN   5          2HG       GLN   5  26.149  23.571  21.631
   28   1HE2  GLN   5          1HE2      GLN   5  24.722  20.559  23.001
   29   2HE2  GLN   5          2HE2      GLN   5  23.573  21.350  23.965
   30    HA   PRO   6           HA       PRO   6  24.283  20.032  16.623
   31   1HB   PRO   6          1HB       PRO   6  24.893  21.756  14.428
   32   2HB   PRO   6          2HB       PRO   6  23.306  21.475  15.158
   33   1HG   PRO   6          1HG       PRO   6  24.905  23.932  15.360
   34   2HG   PRO   6          2HG       PRO   6  23.275  23.650  15.942
   35   1HD   PRO   6          1HD       PRO   6  25.794  23.620  17.488
   36   2HD   PRO   6          2HD       PRO   6  24.149  23.601  18.136
   37    H    TRP   7           H        TRP   7  26.915  20.879  17.974
   38    HA   TRP   7           HA       TRP   7  28.678  19.592  15.944
   39   1HB   TRP   7          1HB       TRP   7  30.510  20.810  16.799
   40   2HB   TRP   7          2HB       TRP   7  29.268  22.016  16.892
   41    HD1  TRP   7           HD1      TRP   7  31.073  19.447  19.127
   42    HE1  TRP   7           HE1      TRP   7  31.003  20.362  21.456
   43    HE3  TRP   7           HE3      TRP   7  28.240  23.333  18.294
   44    HZ2  TRP   7           HZ2      TRP   7  29.855  22.706  22.908
   45    HZ3  TRP   7           HZ3      TRP   7  27.603  24.971  20.072
   46    HH2  TRP   7           HH2      TRP   7  28.438  24.645  22.375
   47    H    CY3   8           H        CY3   8  26.942  19.276  18.707
   48    HA   CY3   8           HA       CY3   8  28.133  18.106  20.720
   49   1HB   CY3   8          1HB       CY3   8  25.554  17.837  19.465
   50   2HB   CY3   8          2HB       CY3   8  25.952  17.723  21.149
   51   1HN1  CY3   8          1HN1      CY3   8  29.400  16.310  21.263
   52   2HN1  CY3   8          2HN1      CY3   8  29.746  15.056  20.169
  Start of MODEL   17
    1   1H    CYS   2          1H        CYS   2  22.196  17.529  22.010
    2    HA   CYS   2           HA       CYS   2  21.526  18.523  19.335
    3   1HB   CYS   2          1HB       CYS   2  21.755  15.951  18.664
    4   2HB   CYS   2          2HB       CYS   2  22.970  17.152  18.348
    5    HA   HYP   3           HA       HYP   3  19.775  19.183  18.625
    6   1HB   HYP   3          1HB       HYP   3  17.631  19.323  17.908
    7   2HB   HYP   3          2HB       HYP   3  17.263  20.264  19.327
    8   1HD   HYP   3          1HD       HYP   3  17.795  16.188  19.520
    9   2HD   HYP   3          2HD       HYP   3  17.663  16.812  21.157
   10    HOD  HYP   3           HOD      HYP   3  16.640  17.267  17.930
   11    HG   HYP   3           HG       HYP   3  16.197  18.540  20.448
   12    H    DTR   4           H        DTR   4  21.325  20.255  19.758
   13    HA   DTR   4           HA       DTR   4  21.634  21.242  22.269
   14   1HB   DTR   4          1HB       DTR   4  20.740  23.470  22.306
   15   2HB   DTR   4          2HB       DTR   4  19.426  22.362  22.325
   16    HD1  DTR   4           HD1      DTR   4  18.382  21.989  19.615
   17    HE1  DTR   4           HE1      DTR   4  17.962  23.844  17.986
   18    HZ2  DTR   4           HZ2      DTR   4  18.779  26.665  17.594
   19    HH2  DTR   4           HH2      DTR   4  20.238  28.326  18.720
   20    HZ3  DTR   4           HZ3      DTR   4  21.468  27.691  20.768
   21    HE3  DTR   4           HE3      DTR   4  21.232  25.364  21.680
   22    H    GLN   5           H        GLN   5  23.520  20.700  20.893
   23    HA   GLN   5           HA       GLN   5  24.533  23.161  19.511
   24   1HB   GLN   5          1HB       GLN   5  26.074  21.242  21.261
   25   2HB   GLN   5          2HB       GLN   5  26.814  22.156  20.039
   26   1HG   GLN   5          1HG       GLN   5  27.002  23.363  22.086
   27   2HG   GLN   5          2HG       GLN   5  26.030  24.188  20.862
   28   1HE2  GLN   5          1HE2      GLN   5  23.603  24.338  21.442
   29   2HE2  GLN   5          2HE2      GLN   5  23.147  24.097  23.059
   30    HA   PRO   6           HA       PRO   6  24.319  19.984  16.492
   31   1HB   PRO   6          1HB       PRO   6  24.858  21.496  14.223
   32   2HB   PRO   6          2HB       PRO   6  23.331  21.417  15.134
   33   1HG   PRO   6          1HG       PRO   6  25.241  23.704  15.036
   34   2HG   PRO   6          2HG       PRO   6  23.541  23.676  15.492
   35   1HD   PRO   6          1HD       PRO   6  25.849  23.628  17.277
   36   2HD   PRO   6          2HD       PRO   6  24.149  23.650  17.743
   37    H    TRP   7           H        TRP   7  26.916  20.775  17.903
   38    HA   TRP   7           HA       TRP   7  28.735  19.330  16.017
   39   1HB   TRP   7          1HB       TRP   7  30.549  20.650  16.762
   40   2HB   TRP   7          2HB       TRP   7  29.321  21.849  16.545
   41    HD1  TRP   7           HD1      TRP   7  31.134  19.862  19.305
   42    HE1  TRP   7           HE1      TRP   7  31.016  21.330  21.380
   43    HE3  TRP   7           HE3      TRP   7  28.111  23.289  17.666
   44    HZ2  TRP   7           HZ2      TRP   7  29.759  23.818  22.279
   45    HZ3  TRP   7           HZ3      TRP   7  27.379  25.263  19.024
   46    HH2  TRP   7           HH2      TRP   7  28.229  25.519  21.346
   47    H    CY3   8           H        CY3   8  26.872  19.136  18.615
   48    HA   CY3   8           HA       CY3   8  28.051  18.372  20.771
   49   1HB   CY3   8          1HB       CY3   8  25.603  18.079  20.339
   50   2HB   CY3   8          2HB       CY3   8  26.249  16.707  21.159
   51   1HN1  CY3   8          1HN1      CY3   8  29.845  17.133  21.300
   52   2HN1  CY3   8          2HN1      CY3   8  30.318  15.702  20.526
  Start of MODEL   18
    1   1H    CYS   2          1H        CYS   2  21.649  16.164  22.189
    2    HA   CYS   2           HA       CYS   2  21.451  18.570  20.830
    3   1HB   CYS   2          1HB       CYS   2  21.646  17.111  18.448
    4   2HB   CYS   2          2HB       CYS   2  22.853  18.226  19.036
    5    HA   HYP   3           HA       HYP   3  20.074  19.071  18.630
    6   1HB   HYP   3          1HB       HYP   3  17.964  19.210  17.566
    7   2HB   HYP   3          2HB       HYP   3  17.632  20.430  18.753
    8   1HD   HYP   3          1HD       HYP   3  17.563  16.392  19.405
    9   2HD   HYP   3          2HD       HYP   3  17.388  17.120  21.012
   10    HOD  HYP   3           HOD      HYP   3  16.518  17.562  17.702
   11    HG   HYP   3           HG       HYP   3  16.347  19.059  20.130
   12    H    DTR   4           H        DTR   4  21.422  20.342  19.631
   13    HA   DTR   4           HA       DTR   4  21.657  21.347  22.134
   14   1HB   DTR   4          1HB       DTR   4  20.732  23.611  22.111
   15   2HB   DTR   4          2HB       DTR   4  19.468  22.424  22.213
   16    HD1  DTR   4           HD1      DTR   4  18.080  22.012  19.860
   17    HE1  DTR   4           HE1      DTR   4  17.566  23.707  18.047
   18    HZ2  DTR   4           HZ2      DTR   4  18.509  26.339  17.180
   19    HH2  DTR   4           HH2      DTR   4  20.222  27.998  17.855
   20    HZ3  DTR   4           HZ3      DTR   4  21.691  27.526  19.796
   21    HE3  DTR   4           HE3      DTR   4  21.426  25.374  21.044
   22    H    GLN   5           H        GLN   5  23.612  20.945  20.995
   23    HA   GLN   5           HA       GLN   5  24.565  23.337  19.482
   24   1HB   GLN   5          1HB       GLN   5  26.062  21.520  21.371
   25   2HB   GLN   5          2HB       GLN   5  26.866  22.313  20.087
   26   1HG   GLN   5          1HG       GLN   5  26.964  23.654  22.113
   27   2HG   GLN   5          2HG       GLN   5  26.231  24.420  20.708
   28   1HE2  GLN   5          1HE2      GLN   5  23.636  24.543  20.911
   29   2HE2  GLN   5          2HE2      GLN   5  23.041  24.681  22.497
   30    HA   PRO   6           HA       PRO   6  24.346  20.187  16.475
   31   1HB   PRO   6          1HB       PRO   6  25.008  21.678  14.204
   32   2HB   PRO   6          2HB       PRO   6  23.454  21.654  15.070
   33   1HG   PRO   6          1HG       PRO   6  25.447  23.868  15.029
   34   2HG   PRO   6          2HG       PRO   6  23.754  23.913  15.468
   35   1HD   PRO   6          1HD       PRO   6  26.025  23.769  17.282
   36   2HD   PRO   6          2HD       PRO   6  24.313  23.850  17.714
   37    H    TRP   7           H        TRP   7  27.017  20.908  17.859
   38    HA   TRP   7           HA       TRP   7  28.738  19.346  15.965
   39   1HB   TRP   7          1HB       TRP   7  30.650  20.519  16.747
   40   2HB   TRP   7          2HB       TRP   7  29.516  21.807  16.516
   41    HD1  TRP   7           HD1      TRP   7  31.131  19.700  19.306
   42    HE1  TRP   7           HE1      TRP   7  31.003  21.116  21.403
   43    HE3  TRP   7           HE3      TRP   7  28.362  23.299  17.609
   44    HZ2  TRP   7           HZ2      TRP   7  29.843  23.675  22.293
   45    HZ3  TRP   7           HZ3      TRP   7  27.693  25.299  18.973
   46    HH2  TRP   7           HH2      TRP   7  28.463  25.466  21.320
   47    H    CY3   8           H        CY3   8  26.885  19.209  18.536
   48    HA   CY3   8           HA       CY3   8  27.954  18.390  20.715
   49   1HB   CY3   8          1HB       CY3   8  25.593  18.130  20.512
   50   2HB   CY3   8          2HB       CY3   8  26.111  16.482  20.733
   51   1HN1  CY3   8          1HN1      CY3   8  27.770  16.019  18.037
   52   2HN1  CY3   8          2HN1      CY3   8  28.992  14.998  18.618
  Start of MODEL   19
    1   1H    CYS   2          1H        CYS   2  22.111  16.209  22.037
    2    HA   CYS   2           HA       CYS   2  21.739  18.571  20.654
    3   1HB   CYS   2          1HB       CYS   2  21.348  16.927  18.363
    4   2HB   CYS   2          2HB       CYS   2  22.569  18.153  18.562
    5    HA   HYP   3           HA       HYP   3  20.185  18.957  18.616
    6   1HB   HYP   3          1HB       HYP   3  18.168  19.088  17.491
    7   2HB   HYP   3          2HB       HYP   3  17.672  20.224  18.705
    8   1HD   HYP   3          1HD       HYP   3  17.741  16.258  19.908
    9   2HD   HYP   3          2HD       HYP   3  17.496  17.432  21.208
   10    HOD  HYP   3           HOD      HYP   3  16.139  18.016  17.505
   11    HG   HYP   3           HG       HYP   3  16.240  18.776  19.733
   12    H    DTR   4           H        DTR   4  21.510  20.349  19.657
   13    HA   DTR   4           HA       DTR   4  21.578  21.536  22.089
   14   1HB   DTR   4          1HB       DTR   4  20.626  23.749  21.865
   15   2HB   DTR   4          2HB       DTR   4  19.367  22.564  21.961
   16    HD1  DTR   4           HD1      DTR   4  18.167  21.980  19.521
   17    HE1  DTR   4           HE1      DTR   4  17.703  23.598  17.633
   18    HZ2  DTR   4           HZ2      DTR   4  18.591  26.246  16.737
   19    HH2  DTR   4           HH2      DTR   4  20.198  27.980  17.464
   20    HZ3  DTR   4           HZ3      DTR   4  21.570  27.633  19.489
   21    HE3  DTR   4           HE3      DTR   4  21.319  25.487  20.796
   22    H    GLN   5           H        GLN   5  23.538  21.006  21.040
   23    HA   GLN   5           HA       GLN   5  24.676  23.324  19.560
   24   1HB   GLN   5          1HB       GLN   5  26.020  21.175  21.209
   25   2HB   GLN   5          2HB       GLN   5  26.851  22.202  20.118
   26   1HG   GLN   5          1HG       GLN   5  26.923  23.173  22.394
   27   2HG   GLN   5          2HG       GLN   5  26.166  24.137  21.131
   28   1HE2  GLN   5          1HE2      GLN   5  24.913  21.525  23.292
   29   2HE2  GLN   5          2HE2      GLN   5  23.587  22.422  23.846
   30    HA   PRO   6           HA       PRO   6  24.304  20.207  16.460
   31   1HB   PRO   6          1HB       PRO   6  25.012  21.743  14.235
   32   2HB   PRO   6          2HB       PRO   6  23.443  21.698  15.061
   33   1HG   PRO   6          1HG       PRO   6  25.419  23.925  15.104
   34   2HG   PRO   6          2HG       PRO   6  23.718  23.947  15.524
   35   1HD   PRO   6          1HD       PRO   6  25.976  23.760  17.357
   36   2HD   PRO   6          2HD       PRO   6  24.274  23.831  17.799
   37    H    TRP   7           H        TRP   7  26.922  20.893  17.935
   38    HA   TRP   7           HA       TRP   7  28.717  19.405  16.056
   39   1HB   TRP   7          1HB       TRP   7  30.570  20.618  16.901
   40   2HB   TRP   7          2HB       TRP   7  29.391  21.868  16.756
   41    HD1  TRP   7           HD1      TRP   7  30.990  19.584  19.413
   42    HE1  TRP   7           HE1      TRP   7  30.924  20.874  21.560
   43    HE3  TRP   7           HE3      TRP   7  28.288  23.356  17.931
   44    HZ2  TRP   7           HZ2      TRP   7  29.812  23.391  22.633
   45    HZ3  TRP   7           HZ3      TRP   7  27.669  25.268  19.432
   46    HH2  TRP   7           HH2      TRP   7  28.449  25.265  21.782
   47    H    CY3   8           H        CY3   8  26.790  19.197  18.551
   48    HA   CY3   8           HA       CY3   8  27.742  18.283  20.730
   49   1HB   CY3   8          1HB       CY3   8  25.391  18.084  20.456
   50   2HB   CY3   8          2HB       CY3   8  25.831  16.399  20.514
   51   1HN1  CY3   8          1HN1      CY3   8  27.526  15.851  18.102
   52   2HN1  CY3   8          2HN1      CY3   8  28.669  14.800  18.767
  Start of MODEL   20
    1   1H    CYS   2          1H        CYS   2  22.608  17.236  21.817
    2    HA   CYS   2           HA       CYS   2  21.533  18.530  19.369
    3   1HB   CYS   2          1HB       CYS   2  21.766  15.930  18.660
    4   2HB   CYS   2          2HB       CYS   2  22.932  17.176  18.323
    5    HA   HYP   3           HA       HYP   3  19.825  19.216  18.630
    6   1HB   HYP   3          1HB       HYP   3  17.688  19.361  17.854
    7   2HB   HYP   3          2HB       HYP   3  17.341  20.349  19.249
    8   1HD   HYP   3          1HD       HYP   3  17.703  16.256  19.584
    9   2HD   HYP   3          2HD       HYP   3  17.604  16.974  21.198
   10    HOD  HYP   3           HOD      HYP   3  16.576  17.379  17.915
   11    HG   HYP   3           HG       HYP   3  16.231  18.727  20.415
   12    H    DTR   4           H        DTR   4  21.341  20.276  19.761
   13    HA   DTR   4           HA       DTR   4  21.649  21.235  22.267
   14   1HB   DTR   4          1HB       DTR   4  20.795  23.515  22.309
   15   2HB   DTR   4          2HB       DTR   4  19.472  22.397  22.359
   16    HD1  DTR   4           HD1      DTR   4  18.174  22.085  19.901
   17    HE1  DTR   4           HE1      DTR   4  17.768  23.879  18.161
   18    HZ2  DTR   4           HZ2      DTR   4  18.797  26.527  17.458
   19    HH2  DTR   4           HH2      DTR   4  20.508  28.113  18.275
   20    HZ3  DTR   4           HZ3      DTR   4  21.889  27.524  20.251
   21    HE3  DTR   4           HE3      DTR   4  21.526  25.315  21.389
   22    H    GLN   5           H        GLN   5  23.540  20.716  20.978
   23    HA   GLN   5           HA       GLN   5  24.546  23.128  19.516
   24   1HB   GLN   5          1HB       GLN   5  26.072  21.215  21.271
   25   2HB   GLN   5          2HB       GLN   5  26.823  22.138  20.050
   26   1HG   GLN   5          1HG       GLN   5  26.940  23.340  22.144
   27   2HG   GLN   5          2HG       GLN   5  26.029  24.161  20.877
   28   1HE2  GLN   5          1HE2      GLN   5  23.607  24.381  21.324
   29   2HE2  GLN   5          2HE2      GLN   5  23.044  24.124  22.909
   30    HA   PRO   6           HA       PRO   6  24.329  19.960  16.498
   31   1HB   PRO   6          1HB       PRO   6  24.853  21.496  14.220
   32   2HB   PRO   6          2HB       PRO   6  23.323  21.409  15.124
   33   1HG   PRO   6          1HG       PRO   6  25.219  23.706  15.057
   34   2HG   PRO   6          2HG       PRO   6  23.526  23.667  15.529
   35   1HD   PRO   6          1HD       PRO   6  25.843  23.603  17.286
   36   2HD   PRO   6          2HD       PRO   6  24.149  23.621  17.759
   37    H    TRP   7           H        TRP   7  26.914  20.783  17.891
   38    HA   TRP   7           HA       TRP   7  28.727  19.319  16.015
   39   1HB   TRP   7          1HB       TRP   7  30.547  20.675  16.728
   40   2HB   TRP   7          2HB       TRP   7  29.300  21.864  16.541
   41    HD1  TRP   7           HD1      TRP   7  31.135  19.866  19.259
   42    HE1  TRP   7           HE1      TRP   7  31.015  21.278  21.348
   43    HE3  TRP   7           HE3      TRP   7  28.104  23.303  17.666
   44    HZ2  TRP   7           HZ2      TRP   7  29.748  23.766  22.298
   45    HZ3  TRP   7           HZ3      TRP   7  27.356  25.249  19.061
   46    HH2  TRP   7           HH2      TRP   7  28.216  25.472  21.383
   47    H    CY3   8           H        CY3   8  26.891  19.199  18.639
   48    HA   CY3   8           HA       CY3   8  28.076  18.413  20.797
   49   1HB   CY3   8          1HB       CY3   8  25.607  18.156  20.396
   50   2HB   CY3   8          2HB       CY3   8  26.254  16.741  21.172
   51   1HN1  CY3   8          1HN1      CY3   8  27.666  15.954  18.224
   52   2HN1  CY3   8          2HN1      CY3   8  29.011  15.021  18.660