*HEADER    HORMONE/GROWTH FACTOR                   09-NOV-04   1XY4              
*TITLE     NMR STRCUTRE OF SST1-SELECTIVE SOMATOSTATIN (SRIF) ANALOG 1           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: SST1-SELECTIVE SOMATOSATIN ANALOG;                         
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: SRIF;                                                       
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: PEPTIDE SYNTHESISED USING SOLID PHASE                 
*SOURCE   4 APPROACH EITHER MANUALLY OR ON A CS-BIOPEPTIDE SYNTHESIZER           
*SOURCE   5 MODEL CS536                                                          
*KEYWDS    GAMMA TURN                                                            
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    C.R.R.GRACE, L.DURRER, S.C.KOERBER, J.ERCHEGYI, J.C.REUBI,            
*AUTHOR   2 J.E.RIVIER, R.RIEK                                                   
*REVDAT   1   15-FEB-05 1XY4    0                                                


 10 KBR  HA     10 KBR  QB      2.66 
 10 KBR  HA     10 KBR  QD      3.52 
 10 KBR  HA     11 SER  HN      2.43 
 10 KBR  HA     11 SER  QB      4.80 
 10 KBR  HB2    10 KBR  HE2     4.96 
 10 KBR  HB2    10 KBR  HE3     4.96 
 10 KBR  HB2    11 SER  HA      5.50 
 10 KBR  HB2    11 SER  HN      4.17 
 10 KBR  HB3    10 KBR  HE2     4.96 
 10 KBR  HB3    10 KBR  HE3     4.96 
 10 KBR  HB3    11 SER  HA      5.50 
 10 KBR  HB3    11 SER  HN      4.17 
 10 KBR  HN     10 KBR  HB2     3.70 
 10 KBR  HN     10 KBR  HB3     3.70 
 10 KBR  HN     10 KBR  QB      3.31 
 10 KBR  HN     10 KBR  QD      5.01 
 10 KBR  HN     10 KBR  QG      6.38 
 10 KBR  QB     10 KBR  HZ1     4.98 
 10 KBR  QB     10 KBR  QE      3.94 
 10 KBR  QB     11 SER  HN      3.84 
 10 KBR  QD     11 SER  HA      6.38 
 10 KBR  QD     11 SER  HN      5.97 
 10 KBR  QG     10 KBR  HE2     3.28 
 10 KBR  QG     10 KBR  HE3     3.28 
 10 KBR  QG     10 KBR  HZ1     4.83 
 10 KBR  QG     11 SER  HN      5.91 
 11 SER  HN     11 SER  QB      3.90 
 12 CYSS HN     12 CYSS HA      2.80 
  1 TYR  HA      1 TYR  HB2     2.83 
  1 TYR  HA      1 TYR  HB3     2.83 
  1 TYR  HA      1 TYR  QB      2.57 
  1 TYR  HA      2 CYSS HN      2.80 
  1 TYR  HB2     2 CYSS HN      2.90 
  1 TYR  HB3     2 CYSS HN      2.90 
  1 TYR  QB      2 CYSS HN      2.70 
  1 TYR  QB      3 LYS  HN      5.54 
  1 TYR  QD      2 CYSS HN      7.64 
  1 TYR  QD      3 LYS  HA      7.64 
  1 TYR  QD      3 LYS  QD      8.52 
  1 TYR  QD      3 LYS  QG      8.52 
  1 TYR  QE      3 LYS  HA      7.63 
  1 TYR  QE      3 LYS  HG2     7.63 
  1 TYR  QE      3 LYS  HG3     7.63 
  1 TYR  QE      3 LYS  QB      8.51 
  1 TYR  QE      3 LYS  QD      8.51 
  1 TYR  QE      3 LYS  QG      7.40 
  2 CYSS HA     12 CYSS HA      2.52 
  2 CYSS HA      2 CYSS QB      2.62 
  2 CYSS HA      3 LYS  HA      4.63 
  2 CYSS HA      3 LYS  HG2     5.47 
  2 CYSS HA      3 LYS  HG3     5.47 
  2 CYSS HA      3 LYS  HN      2.56 
  2 CYSS HA      3 LYS  QB      4.45 
  2 CYSS HA      3 LYS  QG      4.84 
  2 CYSS HB2     3 LYS  HA      5.50 
  2 CYSS HB2     3 LYS  HN      4.54 
  2 CYSS HB3     3 LYS  HA      5.50 
  2 CYSS HB3     3 LYS  HN      4.54 
  2 CYSS HN     12 CYSS HA      4.11 
  2 CYSS HN      2 CYSS HA      2.90 
  2 CYSS HN      2 CYSS HB2     3.70 
  2 CYSS HN      2 CYSS HB3     3.70 
  2 CYSS HN      2 CYSS QB      3.15 
  2 CYSS HN      3 LYS  HN      5.47 
  2 CYSS HN      3 LYS  QB      5.73 
  2 CYSS HN      3 LYS  QG      6.19 
  2 CYSS QB      3 LYS  HN      4.05 
  3 LYS  HA     11 SER  QB      6.38 
  3 LYS  HA      3 LYS  HG2     3.67 
  3 LYS  HA      3 LYS  HG3     3.67 
  3 LYS  HA      3 LYS  QD      5.57 
  3 LYS  HA      3 LYS  QG      3.49 
  3 LYS  HA      4 EBR  HN      2.40 
  3 LYS  HN     10 KBR  QD      6.38 
  3 LYS  HN     11 SER  HN      2.83 
  3 LYS  HN     11 SER  QB      6.38 
  3 LYS  HN     12 CYSS HA      3.24 
  3 LYS  HN      3 LYS  HG2     3.08 
  3 LYS  HN      3 LYS  HG3     3.08 
  3 LYS  HN      3 LYS  QB      3.40 
  3 LYS  HN      3 LYS  QD      4.89 
  3 LYS  HN      4 EBR  HN      5.50 
  3 LYS  HN      4 EBR  QB      6.04 
  3 LYS  QB     11 SER  HN      5.11 
  3 LYS  QB      3 LYS  QE      4.65 
  3 LYS  QB      4 EBR  HN      4.42 
  3 LYS  QB      5 PHE  QD      8.50 
  3 LYS  QB      5 PHE  QE      8.03 
  3 LYS  QB      9 PHE  QD      8.50 
  3 LYS  QB      9 PHE  QE      8.50 
  3 LYS  QD      4 EBR  HN      6.38 
  3 LYS  QD      5 PHE  QE      8.50 
  3 LYS  QG      4 EBR  HN      4.42 
  3 LYS  QG      5 PHE  QE      8.50 
  3 LYS  QG      9 PHE  QD      8.50 
  3 LYS  QG      9 PHE  QE      8.50 
  4 EBR  HA     10 KBR  HA      2.74 
  4 EBR  HA     10 KBR  HB2     5.47 
  4 EBR  HA     10 KBR  HB3     5.47 
  4 EBR  HA     10 KBR  QB      4.65 
  4 EBR  HA     10 KBR  QD      4.42 
  4 EBR  HA     10 KBR  QG      6.38 
  4 EBR  HA     11 SER  HN      3.55 
  4 EBR  HA     11 SER  QB      6.38 
  4 EBR  HA      4 EBR  QB      2.60 
  4 EBR  HA      4 EBR  QG      3.65 
  4 EBR  HA      5 PHE  HN      3.11 
  4 EBR  HA      5 PHE  QD      7.34 
  4 EBR  HA      8 THR  QG2     5.72 
  4 EBR  HB2    10 KBR  HZ1     3.89 
  4 EBR  HB2     5 PHE  HN      4.60 
  4 EBR  HB2     7 IAMP QD      7.62 
  4 EBR  HB2     7 IAMP QE      7.62 
  4 EBR  HB2     8 THR  HN      4.14 
  4 EBR  HB3    10 KBR  HZ1     3.89 
  4 EBR  HB3     5 PHE  HN      4.60 
  4 EBR  HB3     7 IAMP QD      7.62 
  4 EBR  HB3     7 IAMP QE      7.62 
  4 EBR  HB3     8 THR  HN      4.14 
  4 EBR  HN      4 EBR  HB2     3.70 
  4 EBR  HN      4 EBR  HB3     3.70 
  4 EBR  HN      4 EBR  QB      3.21 
  4 EBR  HN      4 EBR  QG      4.33 
  4 EBR  HN      8 THR  QG2     6.53 
  4 EBR  QB     10 KBR  HZ1     3.41 
  4 EBR  QB      5 PHE  HN      4.41 
  4 EBR  QB      8 THR  QG2     5.95 
  4 EBR  QG     10 KBR  HZ1     6.31 
  4 EBR  QG      5 PHE  HN      6.25 
  4 EBR  QG      7 IAMP QE      8.50 
  4 EBR  QG      8 THR  QG2     6.63 
  5 PHE  HA     11 SER  QB      6.28 
  5 PHE  HA      6 DTRP HD1     5.50 
  5 PHE  HA      6 DTRP HN      3.11 
  5 PHE  HA      8 THR  QG2     5.38 
  5 PHE  HB2     6 DTRP HN      2.83 
  5 PHE  HB2     9 PHE  HN      5.50 
  5 PHE  HB2     9 PHE  QD      7.62 
  5 PHE  HB2     9 PHE  QE      7.62 
  5 PHE  HB3     6 DTRP HN      2.83 
  5 PHE  HB3     9 PHE  HN      5.50 
  5 PHE  HB3     9 PHE  QD      7.62 
  5 PHE  HB3     9 PHE  QE      7.62 
  5 PHE  HN      5 PHE  HB2     4.14 
  5 PHE  HN      5 PHE  HB3     4.14 
  5 PHE  HN      5 PHE  QB      3.61 
  5 PHE  HZ      8 THR  QG2     6.53 
  5 PHE  QB      6 DTRP HA      4.45 
  5 PHE  QB      6 DTRP HN      2.60 
  5 PHE  QB      9 PHE  HN      4.99 
  5 PHE  QD     11 SER  QB      8.50 
  5 PHE  QD      6 DTRP HN      7.50 
  5 PHE  QD      8 THR  QG2     8.65 
  5 PHE  QD      9 PHE  QB      8.50 
  5 PHE  QE     11 SER  QB      8.50 
  5 PHE  QE      8 THR  QG2     8.65 
  6 DTRP HA      6 DTRP HD1     4.45 
  6 DTRP HA      6 DTRP HE3     5.38 
  6 DTRP HA      6 DTRP QB      2.59 
  6 DTRP HA      7 IAMP QD      7.19 
  6 DTRP HA      8 THR  HN      4.63 
  6 DTRP HA      8 THR  QG2     6.00 
  6 DTRP HB2     7 IAMP HN      3.70 
  6 DTRP HB3     7 IAMP HN      3.70 
  6 DTRP HD1     7 IAMP QK      7.11 
  6 DTRP HE3     7 IAMP HN      4.01 
  6 DTRP HN      6 DTRP HA      2.65 
  6 DTRP HN      6 DTRP HB2     4.17 
  6 DTRP HN      6 DTRP HB3     4.17 
  6 DTRP HN      6 DTRP HD1     4.23 
  6 DTRP HN      6 DTRP QB      3.84 
  6 DTRP HN      7 IAMP HN      4.38 
  6 DTRP QB      6 DTRP HD1     3.30 
  6 DTRP QB      7 IAMP HN      3.32 
  6 DTRP QB      7 IAMP QD      7.57 
  6 DTRP QB      7 IAMP QE      8.16 
  7 IAMP HA      7 IAMP HB2     3.05 
  7 IAMP HA      7 IAMP HB3     3.05 
  7 IAMP HA      8 THR  HN      3.11 
  7 IAMP HA      8 THR  QG2     5.23 
  7 IAMP HB2     8 THR  HN      4.63 
  7 IAMP HB3     8 THR  HN      4.63 
  7 IAMP HN      7 IAMP HA      2.65 
  7 IAMP HN      7 IAMP HB2     4.14 
  7 IAMP HN      7 IAMP HB3     4.14 
  7 IAMP HN      7 IAMP QB      3.46 
  7 IAMP HN      8 THR  HN      3.48 
  7 IAMP HN      8 THR  QG2     4.98 
  7 IAMP QD     10 KBR  QG      8.50 
  7 IAMP QD      7 IAMP QK     10.29 
  7 IAMP QD      8 THR  QG2     8.65 
  7 IAMP QE     10 KBR  QG      8.50 
  7 IAMP QE      7 IAMP HI      6.97 
  7 IAMP QE      7 IAMP QK      9.58 
  7 IAMP QE      8 THR  QG2     8.65 
  7 IAMP QK      9 PHE  QD     10.29 
  7 IAMP QK      9 PHE  QE     10.29 
  8 THR  HA      8 THR  HB      2.90 
  8 THR  HA      8 THR  QG2     3.43 
  8 THR  HA      9 PHE  HN      3.11 
  8 THR  HA      9 PHE  QB      5.51 
  8 THR  HA      9 PHE  QD      7.62 
  8 THR  HB      9 PHE  HN      3.33 
  8 THR  HB      9 PHE  QD      7.62 
  8 THR  HN     10 KBR  QD      5.14 
  8 THR  HN     10 KBR  QG      5.07 
  8 THR  HN      8 THR  HB      3.11 
  8 THR  HN      8 THR  QG2     3.49 
  8 THR  QG2    10 KBR  HA      6.37 
  8 THR  QG2    10 KBR  HN      5.38 
  8 THR  QG2    11 SER  HN      6.53 
  8 THR  QG2     9 PHE  HA      5.54 
  8 THR  QG2     9 PHE  QB      5.64 
  8 THR  QG2     9 PHE  QD      7.41 
  8 THR  QG2     9 PHE  QE      8.62 
  9 PHE  HA     10 KBR  HN      2.74 
  9 PHE  HA      9 PHE  QB      2.65 
  9 PHE  HB2    10 KBR  HN      3.70 
  9 PHE  HB3    10 KBR  HN      3.70 
  9 PHE  HN     10 KBR  HN      5.50 
  9 PHE  HN      9 PHE  HA      2.93 
  9 PHE  HN      9 PHE  HB2     3.48 
  9 PHE  HN      9 PHE  HB3     3.48 
  9 PHE  HN      9 PHE  QB      3.17 
  9 PHE  QB     10 KBR  HA      5.04 
  9 PHE  QB     10 KBR  HN      3.28 
  9 PHE  QD     11 SER  QB      8.50 
  9 PHE  QE     11 SER  QB      8.50 




  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    TYR   1          1H        TYR   1  -6.186  -9.147   1.858
    2   2H    TYR   1          2H        TYR   1  -5.389  -7.998   2.793
    3   3H    TYR   1          3H        TYR   1  -5.647  -7.498   2.496
    4    HA   TYR   1           HA       TYR   1  -4.064  -9.360   1.172
    5   1HB   TYR   1          1HB       TYR   1  -4.309  -7.500  -0.959
    6   2HB   TYR   1          2HB       TYR   1  -4.954  -9.130  -0.969
    7    HD1  TYR   1           HD1      TYR   1  -7.280  -9.500  -1.072
    8    HD2  TYR   1           HD2      TYR   1  -5.813  -5.618  -0.037
    9    HE1  TYR   1           HE1      TYR   1  -9.636  -8.559  -1.238
   10    HE2  TYR   1           HE2      TYR   1  -8.174  -4.689  -0.205
   11    HH   TYR   1           HH       TYR   1 -10.228  -5.090  -0.751
   12    H    CYS   2           H        CYS   2  -2.443  -7.686  -0.419
   13    HA   CYS   2           HA       CYS   2  -1.243  -6.129   1.672
   14   1HB   CYS   2          1HB       CYS   2  -0.295  -6.385  -1.180
   15   2HB   CYS   2          2HB       CYS   2   0.637  -5.918   0.229
   16    H    LYS   3           H        LYS   3  -0.529  -3.811   1.179
   17    HA   LYS   3           HA       LYS   3  -1.969  -2.430  -0.869
   18   1HB   LYS   3          1HB       LYS   3  -3.115  -0.901   0.818
   19   2HB   LYS   3          2HB       LYS   3  -3.829  -2.478   0.556
   20   1HG   LYS   3          1HG       LYS   3  -2.833  -3.358   2.602
   21   2HG   LYS   3          2HG       LYS   3  -1.851  -1.922   2.811
   22   1HD   LYS   3          1HD       LYS   3  -3.517  -1.051   4.077
   23   2HD   LYS   3          2HD       LYS   3  -4.481  -0.920   2.620
   24   1HE   LYS   3          1HE       LYS   3  -5.559  -3.028   2.997
   25   2HE   LYS   3          2HE       LYS   3  -4.350  -3.538   4.159
   26   1HZ   LYS   3          1HZ       LYS   3  -6.097  -2.829   5.501
   27   2HZ   LYS   3          2HZ       LYS   3  -5.187  -1.480   5.482
   28   1HN   DHN   4          1HN       DHN   4  -0.689  -0.791  -1.568
   29    HA   DHN   4           HA       DHN   4   1.526  -0.066   0.217
   30   1HB   DHN   4          1HB       DHN   4   1.349   0.710  -2.739
   31   2HB   DHN   4          2HB       DHN   4   2.777   0.499  -1.756
   32   1HG   DHN   4          1HG       DHN   4   2.080  -2.108  -1.728
   33   2HG   DHN   4          2HG       DHN   4   1.046  -1.694  -3.073
   34    H    PHE   5           H        PHE   5  -1.396   0.931   0.240
   35    HA   PHE   5           HA       PHE   5  -2.523   2.865   0.223
   36   1HB   PHE   5          1HB       PHE   5   0.107   3.906   1.415
   37   2HB   PHE   5          2HB       PHE   5  -1.515   4.383   1.877
   38    HD1  PHE   5           HD1      PHE   5  -2.565   3.348   3.680
   39    HD2  PHE   5           HD2      PHE   5   0.772   1.448   1.873
   40    HE1  PHE   5           HE1      PHE   5  -2.547   1.634   5.514
   41    HE2  PHE   5           HE2      PHE   5   0.789  -0.268   3.706
   42    HZ   PHE   5           HZ       PHE   5  -0.869  -0.153   5.505
   43    H    DTR   6           H        DTR   6  -1.267   5.592   0.404
   44    HA   DTR   6           HA       DTR   6  -0.897   7.264  -0.960
   45   1HB   DTR   6          1HB       DTR   6  -1.018   5.786  -3.524
   46   2HB   DTR   6          2HB       DTR   6  -2.327   5.312  -2.459
   47    HD1  DTR   6           HD1      DTR   6  -3.560   7.817  -1.325
   48    HE1  DTR   6           HE1      DTR   6  -4.522   9.859  -2.692
   49    HZ2  DTR   6           HZ2      DTR   6  -4.077  10.841  -5.334
   50    HH2  DTR   6           HH2      DTR   6  -2.750  10.365  -7.426
   51    HZ3  DTR   6           HZ3      DTR   6  -1.232   8.450  -7.494
   52    HE3  DTR   6           HE3      DTR   6  -0.910   6.902  -5.565
   53    H    IAM   7           H        IAM   7   0.416   4.486  -2.911
   54    HA   IAM   7           HA       IAM   7   2.529   3.838  -3.228
   55    HB   IAM   7           1HB      IAM   7   2.244   6.771  -3.989
   56    HD1  IAM   7           HD1      IAM   7   1.263   7.005  -6.057
   57    HE1  IAM   7           HE1      IAM   7   0.592   6.077  -8.292
   58    HE2  IAM   7           HE2      IAM   7   2.684   2.488  -7.431
   59    HD2  IAM   7           HD2      IAM   7   3.357   3.414  -5.199
   60   1HT   IAM   7          1HT       IAM   7   2.065   3.426  -9.916
   61   2HT   IAM   7          2HT       IAM   7   0.607   4.393  -9.881
   62    HH   IAM   7           HH       IAM   7   0.593   1.591  -9.693
   63    HI   IAM   7           HI       IAM   7  -0.953   3.448  -7.889
   64   1HB   IAM   7          2HB       IAM   7   3.825   6.041  -4.162
   65   1HK1  IAM   7          1HK1      IAM   7  -0.117   0.617  -7.232
   66   2HK1  IAM   7          2HK1      IAM   7   0.531   2.059  -6.488
   67   3HK1  IAM   7          3HK1      IAM   7  -1.142   1.624  -6.237
   68   1HK2  IAM   7          1HK2      IAM   7  -2.259   2.385  -9.693
   69   2HK2  IAM   7          2HK2      IAM   7  -1.766   0.810  -9.124
   70   3HK2  IAM   7          3HK2      IAM   7  -2.789   1.815  -8.129
   71    H    THR   8           H        THR   8   2.323   4.065  -0.518
   72    HA   THR   8           HA       THR   8   4.910   5.266   0.180
   73    HB   THR   8           HB       THR   8   3.035   6.789   0.876
   74    HG1  THR   8           HG1      THR   8   4.334   5.141   2.931
   75   1HG2  THR   8          1HG2      THR   8   1.803   5.784   3.008
   76   2HG2  THR   8          2HG2      THR   8   1.131   5.478   1.389
   77   3HG2  THR   8          3HG2      THR   8   2.098   4.224   2.202
   78    H    PHE   9           H        PHE   9   3.869   4.343   3.045
   79    HA   PHE   9           HA       PHE   9   5.460   2.198   3.342
   80   1HB   PHE   9          1HB       PHE   9   4.314   3.343   5.199
   81   2HB   PHE   9          2HB       PHE   9   2.736   2.950   4.541
   82    HD1  PHE   9           HD1      PHE   9   5.799   1.268   5.848
   83    HD2  PHE   9           HD2      PHE   9   1.580   1.146   5.413
   84    HE1  PHE   9           HE1      PHE   9   5.710  -0.788   7.285
   85    HE2  PHE   9           HE2      PHE   9   1.490  -0.909   6.852
   86    HZ   PHE   9           HZ       PHE   9   3.557  -1.851   7.771
   87    H    LYS  10           H        LYS  10   4.712  -0.145   3.953
   88    HA   LYS  10           HA       LYS  10   2.772  -1.046   1.943
   89   1HB   LYS  10          1HB       LYS  10   5.456  -2.288   2.611
   90   2HB   LYS  10          2HB       LYS  10   4.230  -3.050   1.619
   91   1HG   LYS  10          1HG       LYS  10   4.965  -0.245   0.862
   92   2HG   LYS  10          2HG       LYS  10   6.207  -1.453   0.611
   93   1HD   LYS  10          1HD       LYS  10   3.956  -2.744  -0.388
   94   2HD   LYS  10          2HD       LYS  10   3.628  -1.076  -0.814
   95   1HE   LYS  10          1HE       LYS  10   6.364  -1.436  -1.442
   96   2HE   LYS  10          2HE       LYS  10   5.600  -2.927  -1.956
   97   3HZ   LYS  10          3HZ       LYS  10   4.515  -1.891  -3.587
   98    H    SER  11           H        SER  11   1.284  -2.567   2.624
   99    HA   SER  11           HA       SER  11   1.607  -3.518   5.419
  100   1HB   SER  11          1HB       SER  11  -0.354  -1.681   4.410
  101   2HB   SER  11          2HB       SER  11  -1.208  -3.212   4.507
  102    HG   SER  11           HG       SER  11  -0.505  -3.362   6.711
  103    H    CYS  12           H        CYS  12   2.546  -4.864   3.042
  104    HA   CYS  12           HA       CYS  12   0.612  -6.693   2.153
  105   1HB   CYS  12          1HB       CYS  12   2.829  -6.038   1.063
  106   2HB   CYS  12          2HB       CYS  12   3.590  -7.159   2.176
  Start of MODEL    2
    1   1H    TYR   1          1H        TYR   1  -6.263  -7.710   1.214
    2   2H    TYR   1          2H        TYR   1  -5.385  -8.133   2.584
    3   3H    TYR   1          3H        TYR   1  -5.256  -6.676   2.130
    4    HA   TYR   1           HA       TYR   1  -3.869  -8.936   1.303
    5   1HB   TYR   1          1HB       TYR   1  -4.184  -7.740  -1.251
    6   2HB   TYR   1          2HB       TYR   1  -4.907  -9.258  -0.757
    7    HD1  TYR   1           HD1      TYR   1  -7.218  -9.491  -0.891
    8    HD2  TYR   1           HD2      TYR   1  -5.550  -5.566  -0.543
    9    HE1  TYR   1           HE1      TYR   1  -9.531  -8.473  -1.178
   10    HE2  TYR   1           HE2      TYR   1  -7.867  -4.563  -0.832
   11    HH   TYR   1           HH       TYR   1  -9.951  -4.949  -1.274
   12    H    CYS   2           H        CYS   2  -2.292  -7.890  -0.790
   13    HA   CYS   2           HA       CYS   2  -0.607  -6.214   0.633
   14   1HB   CYS   2          1HB       CYS   2  -0.668  -7.487  -1.951
   15   2HB   CYS   2          2HB       CYS   2  -0.078  -5.845  -2.116
   16    H    LYS   3           H        LYS   3  -0.488  -3.968   0.811
   17    HA   LYS   3           HA       LYS   3  -1.908  -2.326  -1.082
   18   1HB   LYS   3          1HB       LYS   3  -3.205  -1.165   0.732
   19   2HB   LYS   3          2HB       LYS   3  -3.767  -2.773   0.322
   20   1HG   LYS   3          1HG       LYS   3  -2.647  -3.737   2.279
   21   2HG   LYS   3          2HG       LYS   3  -1.857  -2.215   2.636
   22   1HD   LYS   3          1HD       LYS   3  -4.883  -2.326   2.490
   23   2HD   LYS   3          2HD       LYS   3  -4.069  -2.894   3.932
   24   1HE   LYS   3          1HE       LYS   3  -3.745  -0.764   4.644
   25   2HE   LYS   3          2HE       LYS   3  -2.888  -0.364   3.169
   26   1HZ   LYS   3          1HZ       LYS   3  -4.738   1.024   3.088
   27   2HZ   LYS   3          2HZ       LYS   3  -5.272  -0.218   2.178
   28   1HN   DHN   4          1HN       DHN   4  -0.371  -0.880  -1.622
   29    HA   DHN   4           HA       DHN   4   1.553  -0.144   0.460
   30   1HB   DHN   4          1HB       DHN   4   1.658   0.599  -2.527
   31   2HB   DHN   4          2HB       DHN   4   2.975   0.636  -1.380
   32   1HG   DHN   4          1HG       DHN   4   2.382  -2.093  -1.303
   33   2HG   DHN   4          2HG       DHN   4   1.832  -1.736  -2.920
   34    H    PHE   5           H        PHE   5  -1.236   0.830   0.511
   35    HA   PHE   5           HA       PHE   5  -2.429   2.728   0.443
   36   1HB   PHE   5          1HB       PHE   5   0.201   3.813   1.606
   37   2HB   PHE   5          2HB       PHE   5  -1.417   4.329   2.041
   38    HD1  PHE   5           HD1      PHE   5  -2.334   3.501   3.988
   39    HD2  PHE   5           HD2      PHE   5   0.663   1.227   2.025
   40    HE1  PHE   5           HE1      PHE   5  -2.355   1.845   5.874
   41    HE2  PHE   5           HE2      PHE   5   0.641  -0.431   3.909
   42    HZ   PHE   5           HZ       PHE   5  -0.866  -0.100   5.813
   43    H    DTR   6           H        DTR   6  -1.147   5.485   0.599
   44    HA   DTR   6           HA       DTR   6  -0.782   7.152  -0.772
   45   1HB   DTR   6          1HB       DTR   6  -1.110   5.839  -3.363
   46   2HB   DTR   6          2HB       DTR   6  -2.284   5.167  -2.247
   47    HD1  DTR   6           HD1      DTR   6  -2.997   7.911  -0.658
   48    HE1  DTR   6           HE1      DTR   6  -4.438   9.817  -1.780
   49    HZ2  DTR   6           HZ2      DTR   6  -5.019  10.505  -4.488
   50    HH2  DTR   6           HH2      DTR   6  -4.548   9.787  -6.857
   51    HZ3  DTR   6           HZ3      DTR   6  -3.123   7.847  -7.281
   52    HE3  DTR   6           HE3      DTR   6  -2.079   6.504  -5.454
   53    H    IAM   7           H        IAM   7   0.278   4.428  -2.932
   54    HA   IAM   7           HA       IAM   7   2.348   3.689  -3.373
   55    HB   IAM   7           1HB      IAM   7   2.066   6.628  -4.076
   56    HD1  IAM   7           HD1      IAM   7   3.704   3.713  -5.720
   57    HE1  IAM   7           HE1      IAM   7   2.957   2.804  -7.937
   58    HE2  IAM   7           HE2      IAM   7  -0.279   5.551  -7.972
   59    HD2  IAM   7           HD2      IAM   7   0.469   6.459  -5.753
   60   1HT   IAM   7          1HT       IAM   7   1.567   3.817 -10.182
   61   2HT   IAM   7          2HT       IAM   7  -0.103   4.004  -9.696
   62    HH   IAM   7           HH       IAM   7   1.374   1.490  -9.822
   63    HI   IAM   7           HI       IAM   7  -0.677   0.570  -8.976
   64   1HB   IAM   7          2HB       IAM   7   3.646   5.913  -4.317
   65   1HK1  IAM   7          1HK1      IAM   7  -1.347   3.406  -8.165
   66   2HK1  IAM   7          2HK1      IAM   7  -1.935   2.600  -9.600
   67   3HK1  IAM   7          3HK1      IAM   7  -2.420   2.034  -8.019
   68   1HK2  IAM   7          1HK2      IAM   7   0.894   0.656  -7.074
   69   2HK2  IAM   7          2HK2      IAM   7   0.324   2.257  -6.674
   70   3HK2  IAM   7          3HK2      IAM   7  -0.748   0.887  -6.528
   71    H    THR   8           H        THR   8   2.248   4.026  -0.601
   72    HA   THR   8           HA       THR   8   4.968   5.014  -0.084
   73    HB   THR   8           HB       THR   8   3.252   6.684   0.687
   74    HG1  THR   8           HG1      THR   8   4.548   4.978   2.697
   75   1HG2  THR   8          1HG2      THR   8   2.078   5.804   2.907
   76   2HG2  THR   8          2HG2      THR   8   1.292   5.522   1.336
   77   3HG2  THR   8          3HG2      THR   8   2.213   4.213   2.116
   78    H    PHE   9           H        PHE   9   4.048   4.218   2.854
   79    HA   PHE   9           HA       PHE   9   5.485   1.954   3.080
   80   1HB   PHE   9          1HB       PHE   9   4.558   3.270   4.970
   81   2HB   PHE   9          2HB       PHE   9   2.916   2.903   4.475
   82    HD1  PHE   9           HD1      PHE   9   6.031   1.096   5.473
   83    HD2  PHE   9           HD2      PHE   9   1.792   1.255   5.626
   84    HE1  PHE   9           HE1      PHE   9   6.011  -0.893   7.005
   85    HE2  PHE   9           HE2      PHE   9   1.773  -0.733   7.158
   86    HZ   PHE   9           HZ       PHE   9   3.883  -1.784   7.828
   87    H    LYS  10           H        LYS  10   4.547  -0.296   3.853
   88    HA   LYS  10           HA       LYS  10   2.367  -1.061   2.048
   89   1HB   LYS  10          1HB       LYS  10   5.136  -2.208   2.234
   90   2HB   LYS  10          2HB       LYS  10   3.796  -3.268   1.849
   91   1HG   LYS  10          1HG       LYS  10   3.977  -2.570  -0.302
   92   2HG   LYS  10          2HG       LYS  10   3.343  -1.022   0.216
   93   1HD   LYS  10          1HD       LYS  10   5.394   0.009   0.115
   94   2HD   LYS  10          2HD       LYS  10   6.240  -1.376   0.775
   95   1HE   LYS  10          1HE       LYS  10   7.046  -1.403  -1.418
   96   2HE   LYS  10          2HE       LYS  10   5.683  -2.493  -1.572
   97   3HZ   LYS  10          3HZ       LYS  10   4.585  -1.054  -2.849
   98    H    SER  11           H        SER  11   1.032  -2.784   2.809
   99    HA   SER  11           HA       SER  11   1.606  -3.773   5.521
  100   1HB   SER  11          1HB       SER  11  -0.482  -1.763   4.784
  101   2HB   SER  11          2HB       SER  11  -1.178  -3.177   5.556
  102    HG   SER  11           HG       SER  11   0.329  -2.859   7.290
  103    H    CYS  12           H        CYS  12   2.134  -5.452   3.645
  104    HA   CYS  12           HA       CYS  12  -0.131  -6.709   2.509
  105   1HB   CYS  12          1HB       CYS  12   2.488  -6.718   1.915
  106   2HB   CYS  12          2HB       CYS  12   2.413  -8.211   2.831
  Start of MODEL    3
    1   1H    TYR   1          1H        TYR   1  -5.234  -9.294   2.233
    2   2H    TYR   1          2H        TYR   1  -4.264  -8.129   2.958
    3   3H    TYR   1          3H        TYR   1  -4.501  -7.780   2.864
    4    HA   TYR   1           HA       TYR   1  -3.570  -9.422   0.827
    5   1HB   TYR   1          1HB       TYR   1  -4.141  -7.075  -0.713
    6   2HB   TYR   1          2HB       TYR   1  -4.873  -8.652  -0.936
    7    HD1  TYR   1           HD1      TYR   1  -7.187  -8.821  -0.809
    8    HD2  TYR   1           HD2      TYR   1  -5.234  -5.617   1.247
    9    HE1  TYR   1           HE1      TYR   1  -9.446  -7.857  -0.147
   10    HE2  TYR   1           HE2      TYR   1  -7.498  -4.665   1.901
   11    HH   TYR   1           HH       TYR   1  -9.643  -4.812   1.668
   12    H    CYS   2           H        CYS   2  -2.113  -7.707  -0.772
   13    HA   CYS   2           HA       CYS   2  -0.401  -6.497   1.228
   14   1HB   CYS   2          1HB       CYS   2   0.128  -6.863  -1.723
   15   2HB   CYS   2          2HB       CYS   2   1.292  -6.446  -0.481
   16    H    LYS   3           H        LYS   3  -0.879  -4.380   1.721
   17    HA   LYS   3           HA       LYS   3  -1.906  -2.708  -0.458
   18   1HB   LYS   3          1HB       LYS   3  -2.142  -2.359   2.546
   19   2HB   LYS   3          2HB       LYS   3  -2.789  -1.265   1.340
   20   1HG   LYS   3          1HG       LYS   3  -3.716  -3.832   0.561
   21   2HG   LYS   3          2HG       LYS   3  -3.880  -3.808   2.305
   22   1HD   LYS   3          1HD       LYS   3  -5.612  -2.331   2.227
   23   2HD   LYS   3          2HD       LYS   3  -4.759  -1.264   1.131
   24   1HE   LYS   3          1HE       LYS   3  -5.358  -2.787  -0.785
   25   2HE   LYS   3          2HE       LYS   3  -6.254  -3.805   0.325
   26   1HZ   LYS   3          1HZ       LYS   3  -7.875  -2.366  -0.485
   27   2HZ   LYS   3          2HZ       LYS   3  -7.476  -1.598   0.893
   28   1HN   DHN   4          1HN       DHN   4  -0.680  -1.062  -1.245
   29    HA   DHN   4           HA       DHN   4   1.838  -0.572   0.191
   30   1HB   DHN   4          1HB       DHN   4   1.406   0.392  -2.654
   31   2HB   DHN   4          2HB       DHN   4   2.873  -0.173  -1.895
   32   1HG   DHN   4          1HG       DHN   4   0.600  -1.873  -3.109
   33   2HG   DHN   4          2HG       DHN   4   2.266  -1.804  -3.628
   34    H    PHE   5           H        PHE   5  -1.098   0.610   0.414
   35    HA   PHE   5           HA       PHE   5  -2.060   2.609   0.597
   36   1HB   PHE   5          1HB       PHE   5   0.765   3.196   1.674
   37   2HB   PHE   5          2HB       PHE   5  -0.670   4.107   2.103
   38    HD1  PHE   5           HD1      PHE   5   0.812   0.707   2.294
   39    HD2  PHE   5           HD2      PHE   5  -1.992   3.449   3.916
   40    HE1  PHE   5           HE1      PHE   5   0.392  -0.858   4.213
   41    HE2  PHE   5           HE2      PHE   5  -2.411   1.885   5.835
   42    HZ   PHE   5           HZ       PHE   5  -1.214  -0.249   5.959
   43    H    DTR   6           H        DTR   6  -0.982   5.271   0.687
   44    HA   DTR   6           HA       DTR   6  -0.553   6.960  -0.633
   45   1HB   DTR   6          1HB       DTR   6  -0.736   5.850  -3.271
   46   2HB   DTR   6          2HB       DTR   6  -1.792   4.857  -2.283
   47    HD1  DTR   6           HD1      DTR   6  -3.714   6.434  -0.800
   48    HE1  DTR   6           HE1      DTR   6  -5.169   8.492  -1.582
   49    HZ2  DTR   6           HZ2      DTR   6  -4.928  10.373  -3.714
   50    HH2  DTR   6           HH2      DTR   6  -3.447  10.978  -5.663
   51    HZ3  DTR   6           HZ3      DTR   6  -1.444   9.655  -6.124
   52    HE3  DTR   6           HE3      DTR   6  -0.762   7.693  -4.741
   53    H    IAM   7           H        IAM   7   0.661   4.427  -2.917
   54    HA   IAM   7           HA       IAM   7   2.770   3.727  -3.277
   55    HB   IAM   7           1HB      IAM   7   2.471   6.706  -3.806
   56    HD1  IAM   7           HD1      IAM   7   1.391   7.040  -5.805
   57    HE1  IAM   7           HE1      IAM   7   0.709   6.276  -8.098
   58    HE2  IAM   7           HE2      IAM   7   3.007   2.742  -7.605
   59    HD2  IAM   7           HD2      IAM   7   3.688   3.506  -5.311
   60   1HT   IAM   7          1HT       IAM   7   1.746   2.998  -9.538
   61   2HT   IAM   7          2HT       IAM   7   1.834   4.648 -10.114
   62    HH   IAM   7           HH       IAM   7  -0.530   4.842  -9.953
   63    HI   IAM   7           HI       IAM   7  -0.863   2.107  -9.617
   64   1HB   IAM   7          2HB       IAM   7   4.059   6.011  -4.048
   65   1HK1  IAM   7          1HK1      IAM   7  -2.369   4.242  -8.093
   66   2HK1  IAM   7          2HK1      IAM   7  -2.737   3.710  -9.716
   67   3HK1  IAM   7          3HK1      IAM   7  -2.934   2.612  -8.371
   68   1HK2  IAM   7          1HK2      IAM   7   0.691   2.179  -7.701
   69   2HK2  IAM   7          2HK2      IAM   7  -0.343   3.337  -6.904
   70   3HK2  IAM   7          3HK2      IAM   7  -0.908   1.709  -7.180
   71    H    THR   8           H        THR   8   2.651   3.720  -0.561
   72    HA   THR   8           HA       THR   8   5.285   4.796   0.153
   73    HB   THR   8           HB       THR   8   3.465   6.360   0.959
   74    HG1  THR   8           HG1      THR   8   4.824   4.614   2.891
   75   1HG2  THR   8          1HG2      THR   8   2.316   5.312   3.117
   76   2HG2  THR   8          2HG2      THR   8   1.556   5.077   1.525
   77   3HG2  THR   8          3HG2      THR   8   2.531   3.774   2.247
   78    H    PHE   9           H        PHE   9   4.777   3.859   2.968
   79    HA   PHE   9           HA       PHE   9   6.034   1.487   2.897
   80   1HB   PHE   9          1HB       PHE   9   4.501   1.150   5.101
   81   2HB   PHE   9          2HB       PHE   9   5.707   2.422   5.050
   82    HD1  PHE   9           HD1      PHE   9   5.072   4.726   5.024
   83    HD2  PHE   9           HD2      PHE   9   2.107   1.703   4.757
   84    HE1  PHE   9           HE1      PHE   9   3.288   6.438   5.459
   85    HE2  PHE   9           HE2      PHE   9   0.322   3.414   5.190
   86    HZ   PHE   9           HZ       PHE   9   0.935   5.760   5.537
   87    H    LYS  10           H        LYS  10   5.340  -0.771   3.294
   88    HA   LYS  10           HA       LYS  10   2.795  -1.298   1.929
   89   1HB   LYS  10          1HB       LYS  10   5.191  -3.142   2.106
   90   2HB   LYS  10          2HB       LYS  10   3.757  -3.349   1.123
   91   1HG   LYS  10          1HG       LYS  10   5.091  -0.745   0.669
   92   2HG   LYS  10          2HG       LYS  10   6.127  -2.111   0.309
   93   1HD   LYS  10          1HD       LYS  10   3.283  -1.829  -0.769
   94   2HD   LYS  10          2HD       LYS  10   4.705  -1.301  -1.647
   95   1HE   LYS  10          1HE       LYS  10   5.496  -3.501  -1.975
   96   2HE   LYS  10          2HE       LYS  10   4.630  -4.134  -0.589
   97   3HZ   LYS  10          3HZ       LYS  10   2.803  -4.469  -1.797
   98    H    SER  11           H        SER  11   1.457  -3.039   2.747
   99    HA   SER  11           HA       SER  11   1.918  -3.489   5.645
  100   1HB   SER  11          1HB       SER  11  -0.404  -2.616   4.056
  101   2HB   SER  11          2HB       SER  11  -0.795  -4.141   4.836
  102    HG   SER  11           HG       SER  11  -0.139  -3.179   6.840
  103    H    CYS  12           H        CYS  12  -0.164  -5.214   3.252
  104    HA   CYS  12           HA       CYS  12  -0.449  -7.393   2.998
  105   1HB   CYS  12          1HB       CYS  12   1.579  -6.736   1.570
  106   2HB   CYS  12          2HB       CYS  12   2.551  -7.569   2.767
  Start of MODEL    4
    1   1H    TYR   1          1H        TYR   1  -6.237  -7.960   2.072
    2   2H    TYR   1          2H        TYR   1  -5.080  -7.718   3.269
    3   3H    TYR   1          3H        TYR   1  -5.158  -6.601   2.669
    4    HA   TYR   1           HA       TYR   1  -3.915  -8.942   1.835
    5   1HB   TYR   1          1HB       TYR   1  -4.337  -7.815  -0.734
    6   2HB   TYR   1          2HB       TYR   1  -5.090  -9.285  -0.146
    7    HD1  TYR   1           HD1      TYR   1  -5.568  -5.564  -0.031
    8    HD2  TYR   1           HD2      TYR   1  -7.413  -9.423  -0.122
    9    HE1  TYR   1           HE1      TYR   1  -7.858  -4.473  -0.217
   10    HE2  TYR   1           HE2      TYR   1  -9.696  -8.320  -0.308
   11    HH   TYR   1           HH       TYR   1 -10.801  -6.459  -0.272
   12    H    CYS   2           H        CYS   2  -2.431  -8.028  -0.384
   13    HA   CYS   2           HA       CYS   2  -0.617  -6.351   0.892
   14   1HB   CYS   2          1HB       CYS   2  -0.772  -7.838  -1.534
   15   2HB   CYS   2          2HB       CYS   2  -0.264  -6.211  -1.941
   16    H    LYS   3           H        LYS   3  -0.564  -4.125   1.079
   17    HA   LYS   3           HA       LYS   3  -2.030  -2.557  -0.886
   18   1HB   LYS   3          1HB       LYS   3  -3.078  -1.214   0.947
   19   2HB   LYS   3          2HB       LYS   3  -3.715  -2.836   0.772
   20   1HG   LYS   3          1HG       LYS   3  -2.345  -3.634   2.659
   21   2HG   LYS   3          2HG       LYS   3  -1.539  -2.082   2.778
   22   1HD   LYS   3          1HD       LYS   3  -3.160  -1.379   4.194
   23   2HD   LYS   3          2HD       LYS   3  -4.322  -1.494   2.888
   24   1HE   LYS   3          1HE       LYS   3  -3.663  -4.126   4.078
   25   2HE   LYS   3          2HE       LYS   3  -4.361  -3.010   5.234
   26   1HZ   LYS   3          1HZ       LYS   3  -6.222  -3.959   4.241
   27   2HZ   LYS   3          2HZ       LYS   3  -6.084  -2.603   3.351
   28   1HN   DHN   4          1HN       DHN   4  -0.479  -1.274  -1.729
   29    HA   DHN   4           HA       DHN   4   1.768  -0.550  -0.039
   30   1HB   DHN   4          1HB       DHN   4   1.391   0.468  -2.891
   31   2HB   DHN   4          2HB       DHN   4   2.874   0.065  -2.061
   32   1HG   DHN   4          1HG       DHN   4   2.075  -2.470  -2.226
   33   2HG   DHN   4          2HG       DHN   4   0.856  -1.906  -3.340
   34    H    PHE   5           H        PHE   5  -1.225   0.530   0.044
   35    HA   PHE   5           HA       PHE   5  -2.258   2.485   0.280
   36   1HB   PHE   5          1HB       PHE   5   0.484   3.168   1.505
   37   2HB   PHE   5          2HB       PHE   5  -1.029   3.943   1.931
   38    HD1  PHE   5           HD1      PHE   5  -2.791   2.618   3.127
   39    HD2  PHE   5           HD2      PHE   5   1.130   1.118   2.510
   40    HE1  PHE   5           HE1      PHE   5  -3.159   0.914   4.934
   41    HE2  PHE   5           HE2      PHE   5   0.764  -0.587   4.316
   42    HZ   PHE   5           HZ       PHE   5  -1.376  -0.667   5.508
   43    H    DTR   6           H        DTR   6  -1.203   5.175   0.557
   44    HA   DTR   6           HA       DTR   6  -0.775   6.932  -0.674
   45   1HB   DTR   6          1HB       DTR   6  -0.853   5.883  -3.362
   46   2HB   DTR   6          2HB       DTR   6  -1.976   4.916  -2.426
   47    HD1  DTR   6           HD1      DTR   6  -4.104   6.310  -1.290
   48    HE1  DTR   6           HE1      DTR   6  -5.389   8.504  -1.993
   49    HZ2  DTR   6           HZ2      DTR   6  -4.762  10.678  -3.733
   50    HH2  DTR   6           HH2      DTR   6  -2.951  11.524  -5.270
   51    HZ3  DTR   6           HZ3      DTR   6  -0.901  10.227  -5.566
   52    HE3  DTR   6           HE3      DTR   6  -0.485   8.058  -4.401
   53    H    IAM   7           H        IAM   7   0.556   4.476  -2.986
   54    HA   IAM   7           HA       IAM   7   2.695   3.825  -3.275
   55    HB   IAM   7           1HB      IAM   7   2.301   6.780  -3.847
   56    HD1  IAM   7           HD1      IAM   7   4.330   4.237  -5.618
   57    HE1  IAM   7           HE1      IAM   7   3.780   3.413  -7.926
   58    HE2  IAM   7           HE2      IAM   7   0.147   5.605  -7.841
   59    HD2  IAM   7           HD2      IAM   7   0.698   6.429  -5.535
   60   1HT   IAM   7          1HT       IAM   7   2.069   3.013  -9.584
   61   2HT   IAM   7          2HT       IAM   7   1.950   4.666 -10.148
   62    HH   IAM   7           HH       IAM   7  -0.437   4.602  -9.894
   63    HI   IAM   7           HI       IAM   7  -0.732   1.981 -10.084
   64   1HB   IAM   7          2HB       IAM   7   3.930   6.159  -4.013
   65   1HK1  IAM   7          1HK1      IAM   7  -1.619   3.375  -7.549
   66   2HK1  IAM   7          2HK1      IAM   7  -2.485   3.390  -9.067
   67   3HK1  IAM   7          3HK1      IAM   7  -2.303   1.896  -8.179
   68   1HK2  IAM   7          1HK2      IAM   7   1.335   1.519  -8.815
   69   2HK2  IAM   7          2HK2      IAM   7   0.638   2.269  -7.401
   70   3HK2  IAM   7          3HK2      IAM   7  -0.045   0.791  -8.030
   71    H    THR   8           H        THR   8   2.579   3.741  -0.601
   72    HA   THR   8           HA       THR   8   5.101   5.014   0.195
   73    HB   THR   8           HB       THR   8   3.159   6.362   1.061
   74    HG1  THR   8           HG1      THR   8   4.584   4.593   2.924
   75   1HG2  THR   8          1HG2      THR   8   2.024   5.086   3.101
   76   2HG2  THR   8          2HG2      THR   8   1.336   4.904   1.471
   77   3HG2  THR   8          3HG2      THR   8   2.386   3.631   2.141
   78    H    PHE   9           H        PHE   9   4.393   3.827   2.973
   79    HA   PHE   9           HA       PHE   9   5.971   1.606   2.801
   80   1HB   PHE   9          1HB       PHE   9   4.548   1.021   4.978
   81   2HB   PHE   9          2HB       PHE   9   5.490   2.499   4.970
   82    HD1  PHE   9           HD1      PHE   9   4.450   4.591   5.234
   83    HD2  PHE   9           HD2      PHE   9   2.073   1.170   4.421
   84    HE1  PHE   9           HE1      PHE   9   2.374   5.918   5.718
   85    HE2  PHE   9           HE2      PHE   9  -0.003   2.497   4.902
   86    HZ   PHE   9           HZ       PHE   9   0.172   4.855   5.546
   87    H    LYS  10           H        LYS  10   5.142  -0.708   3.580
   88    HA   LYS  10           HA       LYS  10   2.839  -1.393   1.887
   89   1HB   LYS  10          1HB       LYS  10   5.401  -2.970   2.264
   90   2HB   LYS  10          2HB       LYS  10   3.995  -3.517   1.372
   91   1HG   LYS  10          1HG       LYS  10   5.004  -0.818   0.589
   92   2HG   LYS  10          2HG       LYS  10   6.103  -2.142   0.253
   93   1HD   LYS  10          1HD       LYS  10   3.723  -3.221  -0.632
   94   2HD   LYS  10          2HD       LYS  10   3.450  -1.525  -0.968
   95   1HE   LYS  10          1HE       LYS  10   6.054  -1.855  -1.877
   96   2HE   LYS  10          2HE       LYS  10   5.354  -3.419  -2.244
   97   3HZ   LYS  10          3HZ       LYS  10   4.061  -2.547  -3.819
   98    H    SER  11           H        SER  11   1.310  -2.789   2.758
   99    HA   SER  11           HA       SER  11   1.893  -3.841   5.464
  100   1HB   SER  11          1HB       SER  11  -0.450  -2.082   4.540
  101   2HB   SER  11          2HB       SER  11  -0.670  -3.205   5.872
  102    HG   SER  11           HG       SER  11   1.091  -2.143   6.941
  103    H    CYS  12           H        CYS  12   2.382  -5.685   3.863
  104    HA   CYS  12           HA       CYS  12   0.056  -6.874   2.695
  105   1HB   CYS  12          1HB       CYS  12   2.686  -6.977   2.084
  106   2HB   CYS  12          2HB       CYS  12   2.543  -8.457   3.012
  Start of MODEL    5
    1   1H    TYR   1          1H        TYR   1  -5.115  -7.307   2.437
    2   2H    TYR   1          2H        TYR   1  -5.018  -8.951   2.773
    3   3H    TYR   1          3H        TYR   1  -4.194  -7.374   3.257
    4    HA   TYR   1           HA       TYR   1  -3.209  -9.293   1.507
    5   1HB   TYR   1          1HB       TYR   1  -3.876  -7.312  -0.423
    6   2HB   TYR   1          2HB       TYR   1  -4.616  -8.897  -0.305
    7    HD1  TYR   1           HD1      TYR   1  -4.914  -5.698   1.653
    8    HD2  TYR   1           HD2      TYR   1  -6.918  -8.810  -0.488
    9    HE1  TYR   1           HE1      TYR   1  -7.157  -4.617   2.167
   10    HE2  TYR   1           HE2      TYR   1  -9.154  -7.720   0.033
   11    HH   TYR   1           HH       TYR   1 -10.181  -6.156   1.118
   12    H    CYS   2           H        CYS   2  -1.939  -7.696  -0.433
   13    HA   CYS   2           HA       CYS   2  -0.112  -6.290   1.288
   14   1HB   CYS   2          1HB       CYS   2   0.091  -6.590  -1.707
   15   2HB   CYS   2          2HB       CYS   2   1.374  -6.246  -0.563
   16    H    LYS   3           H        LYS   3  -1.055  -4.319   1.918
   17    HA   LYS   3           HA       LYS   3  -2.207  -2.677  -0.207
   18   1HB   LYS   3          1HB       LYS   3  -2.375  -2.461   2.813
   19   2HB   LYS   3          2HB       LYS   3  -3.099  -1.328   1.690
   20   1HG   LYS   3          1HG       LYS   3  -3.910  -3.900   0.784
   21   2HG   LYS   3          2HG       LYS   3  -4.061  -3.957   2.530
   22   1HD   LYS   3          1HD       LYS   3  -5.217  -1.720   0.801
   23   2HD   LYS   3          2HD       LYS   3  -6.136  -3.117   1.324
   24   1HE   LYS   3          1HE       LYS   3  -4.700  -1.283   3.293
   25   2HE   LYS   3          2HE       LYS   3  -6.351  -0.994   2.776
   26   1HZ   LYS   3          1HZ       LYS   3  -6.618  -2.309   4.662
   27   2HZ   LYS   3          2HZ       LYS   3  -6.691  -3.451   3.504
   28   1HN   DHN   4          1HN       DHN   4  -0.669  -1.529  -1.277
   29    HA   DHN   4           HA       DHN   4   1.650  -0.616   0.207
   30   1HB   DHN   4          1HB       DHN   4   1.079   0.162  -2.688
   31   2HB   DHN   4          2HB       DHN   4   2.618  -0.157  -1.924
   32   1HG   DHN   4          1HG       DHN   4   1.714  -2.717  -1.813
   33   2HG   DHN   4          2HG       DHN   4   0.589  -2.192  -3.039
   34    H    PHE   5           H        PHE   5  -1.382   0.418   0.324
   35    HA   PHE   5           HA       PHE   5  -2.439   2.381   0.405
   36   1HB   PHE   5          1HB       PHE   5   0.271   3.206   1.603
   37   2HB   PHE   5          2HB       PHE   5  -1.285   3.895   2.023
   38    HD1  PHE   5           HD1      PHE   5  -2.485   3.040   3.824
   39    HD2  PHE   5           HD2      PHE   5   0.596   0.685   2.103
   40    HE1  PHE   5           HE1      PHE   5  -2.726   1.368   5.682
   41    HE2  PHE   5           HE2      PHE   5   0.356  -0.988   3.959
   42    HZ   PHE   5           HZ       PHE   5  -1.302  -0.625   5.727
   43    H    DTR   6           H        DTR   6  -1.221   5.078   0.604
   44    HA   DTR   6           HA       DTR   6  -0.780   6.771  -0.711
   45   1HB   DTR   6          1HB       DTR   6  -0.987   5.551  -3.345
   46   2HB   DTR   6          2HB       DTR   6  -2.173   4.783  -2.311
   47    HD1  DTR   6           HD1      DTR   6  -3.946   6.646  -1.043
   48    HE1  DTR   6           HE1      DTR   6  -5.085   8.835  -1.977
   49    HZ2  DTR   6           HZ2      DTR   6  -4.501  10.577  -4.160
   50    HH2  DTR   6           HH2      DTR   6  -2.861  10.904  -6.048
   51    HZ3  DTR   6           HZ3      DTR   6  -1.025   9.320  -6.353
   52    HE3  DTR   6           HE3      DTR   6  -0.669   7.349  -4.864
   53    H    IAM   7           H        IAM   7   0.384   4.117  -2.901
   54    HA   IAM   7           HA       IAM   7   2.485   3.379  -3.228
   55    HB   IAM   7           1HB      IAM   7   2.139   6.286  -3.994
   56    HD1  IAM   7           HD1      IAM   7   0.567   3.907  -4.828
   57    HE1  IAM   7           HE1      IAM   7   0.026   2.923  -7.074
   58    HE2  IAM   7           HE2      IAM   7   3.614   4.550  -8.650
   59    HD2  IAM   7           HD2      IAM   7   4.155   5.534  -6.404
   60   1HT   IAM   7          1HT       IAM   7   1.202   2.048  -9.244
   61   2HT   IAM   7          2HT       IAM   7   2.313   3.167 -10.004
   62    HH   IAM   7           HH       IAM   7  -0.486   3.293 -10.328
   63    HI   IAM   7           HI       IAM   7   1.346   5.639  -9.905
   64   1HB   IAM   7          2HB       IAM   7   3.770   5.659  -4.112
   65   1HK1  IAM   7          1HK1      IAM   7  -1.527   5.511  -8.967
   66   2HK1  IAM   7          2HK1      IAM   7  -0.124   5.532  -7.924
   67   3HK1  IAM   7          3HK1      IAM   7  -0.506   6.929  -8.903
   68   1HK2  IAM   7          1HK2      IAM   7   0.368   5.365 -12.155
   69   2HK2  IAM   7          2HK2      IAM   7  -1.236   5.413 -11.465
   70   3HK2  IAM   7          3HK2      IAM   7  -0.215   6.829 -11.401
   71    H    THR   8           H        THR   8   2.450   3.463  -0.550
   72    HA   THR   8           HA       THR   8   5.026   4.722   0.099
   73    HB   THR   8           HB       THR   8   3.110   6.107   0.975
   74    HG1  THR   8           HG1      THR   8   4.618   4.424   2.853
   75   1HG2  THR   8          1HG2      THR   8   2.065   4.919   3.114
   76   2HG2  THR   8          2HG2      THR   8   1.311   4.665   1.522
   77   3HG2  THR   8          3HG2      THR   8   2.392   3.423   2.204
   78    H    PHE   9           H        PHE   9   4.217   3.587   2.945
   79    HA   PHE   9           HA       PHE   9   5.825   1.334   2.761
   80   1HB   PHE   9          1HB       PHE   9   4.606   0.907   5.068
   81   2HB   PHE   9          2HB       PHE   9   5.518   2.394   4.901
   82    HD1  PHE   9           HD1      PHE   9   4.477   4.470   5.198
   83    HD2  PHE   9           HD2      PHE   9   2.083   1.009   4.651
   84    HE1  PHE   9           HE1      PHE   9   2.427   5.797   5.779
   85    HE2  PHE   9           HE2      PHE   9   0.032   2.336   5.231
   86    HZ   PHE   9           HZ       PHE   9   0.229   4.713   5.789
   87    H    LYS  10           H        LYS  10   5.211  -0.955   3.300
   88    HA   LYS  10           HA       LYS  10   2.680  -1.604   1.962
   89   1HB   LYS  10          1HB       LYS  10   5.148  -3.341   2.238
   90   2HB   LYS  10          2HB       LYS  10   3.707  -3.702   1.311
   91   1HG   LYS  10          1HG       LYS  10   4.872  -1.073   0.619
   92   2HG   LYS  10          2HG       LYS  10   5.988  -2.397   0.350
   93   1HD   LYS  10          1HD       LYS  10   3.668  -3.464  -0.698
   94   2HD   LYS  10          2HD       LYS  10   3.428  -1.763  -1.045
   95   1HE   LYS  10          1HE       LYS  10   5.972  -1.910  -1.885
   96   2HE   LYS  10          2HE       LYS  10   5.597  -3.615  -2.042
   97   3HZ   LYS  10          3HZ       LYS  10   4.270  -3.236  -3.776
   98    H    SER  11           H        SER  11   1.173  -2.903   2.989
   99    HA   SER  11           HA       SER  11   1.897  -3.765   5.738
  100   1HB   SER  11          1HB       SER  11   0.405  -1.788   5.849
  101   2HB   SER  11          2HB       SER  11  -0.717  -2.479   4.687
  102    HG   SER  11           HG       SER  11  -1.125  -4.169   6.223
  103    H    CYS  12           H        CYS  12   2.366  -5.397   3.486
  104    HA   CYS  12           HA       CYS  12   0.083  -7.065   3.111
  105   1HB   CYS  12          1HB       CYS  12   1.851  -6.657   1.388
  106   2HB   CYS  12          2HB       CYS  12   2.964  -7.597   2.365
  Start of MODEL    6
    1   1H    TYR   1          1H        TYR   1  -6.530  -7.575   1.995
    2   2H    TYR   1          2H        TYR   1  -5.490  -7.681   3.312
    3   3H    TYR   1          3H        TYR   1  -5.395  -6.405   2.713
    4    HA   TYR   1           HA       TYR   1  -4.223  -8.808   1.960
    5   1HB   TYR   1          1HB       TYR   1  -4.552  -7.727  -0.643
    6   2HB   TYR   1          2HB       TYR   1  -5.368  -9.156  -0.038
    7    HD1  TYR   1           HD1      TYR   1  -5.726  -5.418   0.057
    8    HD2  TYR   1           HD2      TYR   1  -7.687  -9.214  -0.130
    9    HE1  TYR   1           HE1      TYR   1  -7.971  -4.252  -0.202
   10    HE2  TYR   1           HE2      TYR   1  -9.926  -8.037  -0.389
   11    HH   TYR   1           HH       TYR   1 -10.972  -6.144  -0.378
   12    H    CYS   2           H        CYS   2  -2.660  -8.000  -0.246
   13    HA   CYS   2           HA       CYS   2  -0.807  -6.368   1.025
   14   1HB   CYS   2          1HB       CYS   2  -1.075  -7.737  -1.534
   15   2HB   CYS   2          2HB       CYS   2  -0.232  -6.210  -1.694
   16    H    LYS   3           H        LYS   3  -0.468  -4.128   0.976
   17    HA   LYS   3           HA       LYS   3  -1.805  -2.523  -0.988
   18   1HB   LYS   3          1HB       LYS   3  -3.010  -1.150   0.739
   19   2HB   LYS   3          2HB       LYS   3  -3.692  -2.734   0.430
   20   1HG   LYS   3          1HG       LYS   3  -2.647  -3.652   2.450
   21   2HG   LYS   3          2HG       LYS   3  -1.747  -2.173   2.715
   22   1HD   LYS   3          1HD       LYS   3  -3.474  -1.472   4.013
   23   2HD   LYS   3          2HD       LYS   3  -4.402  -1.277   2.540
   24   1HE   LYS   3          1HE       LYS   3  -4.339  -4.089   3.415
   25   2HE   LYS   3          2HE       LYS   3  -4.984  -3.039   4.662
   26   1HZ   LYS   3          1HZ       LYS   3  -6.839  -3.494   3.356
   27   2HZ   LYS   3          2HZ       LYS   3  -6.377  -2.072   2.711
   28   1HN   DHN   4          1HN       DHN   4  -0.140  -1.265  -1.624
   29    HA   DHN   4           HA       DHN   4   1.886  -0.595   0.359
   30   1HB   DHN   4          1HB       DHN   4   1.921   0.303  -2.570
   31   2HB   DHN   4          2HB       DHN   4   3.277  -0.001  -1.514
   32   1HG   DHN   4          1HG       DHN   4   2.568  -2.566  -1.624
   33   2HG   DHN   4          2HG       DHN   4   1.509  -2.110  -2.934
   34    H    PHE   5           H        PHE   5  -0.973   0.551   0.271
   35    HA   PHE   5           HA       PHE   5  -2.001   2.531   0.316
   36   1HB   PHE   5          1HB       PHE   5   0.678   3.312   1.615
   37   2HB   PHE   5          2HB       PHE   5  -0.882   4.025   1.978
   38    HD1  PHE   5           HD1      PHE   5  -2.015   3.283   3.846
   39    HD2  PHE   5           HD2      PHE   5   0.797   0.689   2.010
   40    HE1  PHE   5           HE1      PHE   5  -2.349   1.615   5.691
   41    HE2  PHE   5           HE2      PHE   5   0.462  -0.981   3.854
   42    HZ   PHE   5           HZ       PHE   5  -1.106  -0.497   5.673
   43    H    DTR   6           H        DTR   6  -0.945   5.218   0.491
   44    HA   DTR   6           HA       DTR   6  -0.359   6.901  -0.778
   45   1HB   DTR   6          1HB       DTR   6  -0.649   6.304  -3.385
   46   2HB   DTR   6          2HB       DTR   6  -1.240   4.772  -2.770
   47    HD1  DTR   6           HD1      DTR   6  -2.219   7.816  -0.702
   48    HE1  DTR   6           HE1      DTR   6  -4.782   8.394  -0.954
   49    HZ2  DTR   6           HZ2      DTR   6  -6.844   7.470  -2.697
   50    HH2  DTR   6           HH2      DTR   6  -7.254   5.878  -4.609
   51    HZ3  DTR   6           HZ3      DTR   6  -5.416   4.520  -5.477
   52    HE3  DTR   6           HE3      DTR   6  -3.099   4.622  -4.557
   53    H    IAM   7           H        IAM   7   0.808   4.403  -3.113
   54    HA   IAM   7           HA       IAM   7   2.916   3.585  -3.350
   55    HB   IAM   7           1HB      IAM   7   2.648   6.529  -4.038
   56    HD1  IAM   7           HD1      IAM   7   0.808   4.642  -5.041
   57    HE1  IAM   7           HE1      IAM   7   0.207   3.750  -7.310
   58    HE2  IAM   7           HE2      IAM   7   4.171   4.476  -8.642
   59    HD2  IAM   7           HD2      IAM   7   4.771   5.367  -6.373
   60   1HT   IAM   7          1HT       IAM   7   1.548   2.478  -9.412
   61   2HT   IAM   7          2HT       IAM   7   2.621   3.644 -10.154
   62    HH   IAM   7           HH       IAM   7  -0.209   3.748 -10.339
   63    HI   IAM   7           HI       IAM   7   1.658   6.080  -9.934
   64   1HB   IAM   7          2HB       IAM   7   4.249   5.837  -4.186
   65   1HK1  IAM   7          1HK1      IAM   7  -1.251   5.974  -9.106
   66   2HK1  IAM   7          2HK1      IAM   7   0.111   5.991  -8.011
   67   3HK1  IAM   7          3HK1      IAM   7  -0.224   7.384  -9.010
   68   1HK2  IAM   7          1HK2      IAM   7   0.767   5.803 -12.218
   69   2HK2  IAM   7          2HK2      IAM   7  -0.862   5.864 -11.592
   70   3HK2  IAM   7          3HK2      IAM   7   0.163   7.274 -11.495
   71    H    THR   8           H        THR   8   2.828   3.617  -0.673
   72    HA   THR   8           HA       THR   8   5.422   4.786   0.045
   73    HB   THR   8           HB       THR   8   3.563   6.276   0.864
   74    HG1  THR   8           HG1      THR   8   4.920   4.525   2.794
   75   1HG2  THR   8          1HG2      THR   8   2.391   5.159   2.975
   76   2HG2  THR   8          2HG2      THR   8   1.673   4.937   1.363
   77   3HG2  THR   8          3HG2      THR   8   2.663   3.644   2.081
   78    H    PHE   9           H        PHE   9   4.581   3.743   2.881
   79    HA   PHE   9           HA       PHE   9   6.040   1.398   2.740
   80   1HB   PHE   9          1HB       PHE   9   4.802   1.068   5.046
   81   2HB   PHE   9          2HB       PHE   9   5.770   2.518   4.859
   82    HD1  PHE   9           HD1      PHE   9   4.780   4.670   4.944
   83    HD2  PHE   9           HD2      PHE   9   2.310   1.222   4.793
   84    HE1  PHE   9           HE1      PHE   9   2.778   6.081   5.496
   85    HE2  PHE   9           HE2      PHE   9   0.307   2.632   5.345
   86    HZ   PHE   9           HZ       PHE   9   0.567   5.044   5.691
   87    H    LYS  10           H        LYS  10   5.272  -0.844   3.354
   88    HA   LYS  10           HA       LYS  10   2.730  -1.375   1.985
   89   1HB   LYS  10          1HB       LYS  10   5.349  -2.843   2.075
   90   2HB   LYS  10          2HB       LYS  10   3.867  -3.743   1.823
   91   1HG   LYS  10          1HG       LYS  10   3.992  -3.174  -0.370
   92   2HG   LYS  10          2HG       LYS  10   3.598  -1.532   0.101
   93   1HD   LYS  10          1HD       LYS  10   5.765  -0.789  -0.143
   94   2HD   LYS  10          2HD       LYS  10   6.459  -2.268   0.491
   95   1HE   LYS  10          1HE       LYS  10   7.089  -2.383  -1.772
   96   2HE   LYS  10          2HE       LYS  10   5.633  -3.358  -1.761
   97   3HZ   LYS  10          3HZ       LYS  10   4.545  -1.872  -2.993
   98    H    SER  11           H        SER  11   1.319  -3.012   2.893
   99    HA   SER  11           HA       SER  11   1.938  -3.918   5.607
  100   1HB   SER  11          1HB       SER  11   0.849  -1.567   5.762
  101   2HB   SER  11          2HB       SER  11  -0.597  -2.238   5.027
  102    HG   SER  11           HG       SER  11  -0.691  -3.737   6.793
  103    H    CYS  12           H        CYS  12   2.076  -5.803   3.994
  104    HA   CYS  12           HA       CYS  12  -0.400  -6.719   2.946
  105   1HB   CYS  12          1HB       CYS  12   2.158  -7.213   2.311
  106   2HB   CYS  12          2HB       CYS  12   1.869  -8.598   3.346
  Start of MODEL    7
    1   1H    TYR   1          1H        TYR   1  -6.033  -8.450   1.696
    2   2H    TYR   1          2H        TYR   1  -6.521  -7.123   0.784
    3   3H    TYR   1          3H        TYR   1  -6.210  -7.451   1.507
    4    HA   TYR   1           HA       TYR   1  -4.495  -9.123   0.101
    5   1HB   TYR   1          1HB       TYR   1  -4.462  -6.961  -1.729
    6   2HB   TYR   1          2HB       TYR   1  -5.135  -8.544  -2.063
    7    HD1  TYR   1           HD1      TYR   1  -5.988  -5.136  -0.841
    8    HD2  TYR   1           HD2      TYR   1  -7.479  -8.853  -2.344
    9    HE1  TYR   1           HE1      TYR   1  -8.294  -4.102  -1.134
   10    HE2  TYR   1           HE2      TYR   1  -9.778  -7.809  -2.631
   11    HH   TYR   1           HH       TYR   1 -11.019  -6.071  -2.282
   12    H    CYS   2           H        CYS   2  -2.681  -7.267  -1.002
   13    HA   CYS   2           HA       CYS   2  -1.844  -5.965   1.445
   14   1HB   CYS   2          1HB       CYS   2  -0.280  -6.120  -1.125
   15   2HB   CYS   2          2HB       CYS   2   0.317  -5.835   0.498
   16    H    LYS   3           H        LYS   3  -0.786  -3.687   1.105
   17    HA   LYS   3           HA       LYS   3  -1.960  -2.180  -1.062
   18   1HB   LYS   3          1HB       LYS   3  -2.859  -0.495   0.686
   19   2HB   LYS   3          2HB       LYS   3  -3.816  -1.907   0.293
   20   1HG   LYS   3          1HG       LYS   3  -3.123  -3.060   2.308
   21   2HG   LYS   3          2HG       LYS   3  -1.857  -1.892   2.626
   22   1HD   LYS   3          1HD       LYS   3  -3.294  -0.414   3.617
   23   2HD   LYS   3          2HD       LYS   3  -4.521  -0.634   2.386
   24   1HE   LYS   3          1HE       LYS   3  -5.194  -2.803   3.445
   25   2HE   LYS   3          2HE       LYS   3  -3.969  -2.580   4.677
   26   1HZ   LYS   3          1HZ       LYS   3  -5.865  -1.688   5.661
   27   2HZ   LYS   3          2HZ       LYS   3  -5.191  -0.334   5.060
   28   1HN   DHN   4          1HN       DHN   4  -0.703  -0.405  -1.613
   29    HA   DHN   4           HA       DHN   4   1.721  -0.126   0.031
   30   1HB   DHN   4          1HB       DHN   4   1.413   0.959  -2.818
   31   2HB   DHN   4          2HB       DHN   4   2.882   0.532  -1.972
   32   1HG   DHN   4          1HG       DHN   4   1.969  -1.995  -2.131
   33   2HG   DHN   4          2HG       DHN   4   0.863  -1.374  -3.330
   34    H    PHE   5           H        PHE   5  -1.158   1.162   0.187
   35    HA   PHE   5           HA       PHE   5  -2.049   3.169   0.523
   36   1HB   PHE   5          1HB       PHE   5   0.781   3.736   1.587
   37   2HB   PHE   5          2HB       PHE   5  -0.692   4.506   2.144
   38    HD1  PHE   5           HD1      PHE   5   0.892   1.143   1.884
   39    HD2  PHE   5           HD2      PHE   5  -1.787   3.660   4.006
   40    HE1  PHE   5           HE1      PHE   5   0.640  -0.618   3.656
   41    HE2  PHE   5           HE2      PHE   5  -2.037   1.900   5.779
   42    HZ   PHE   5           HZ       PHE   5  -0.821  -0.218   5.581
   43    H    DTR   6           H        DTR   6  -0.593   5.758   0.814
   44    HA   DTR   6           HA       DTR   6  -0.174   7.508  -0.436
   45   1HB   DTR   6          1HB       DTR   6  -1.259   7.578  -2.539
   46   2HB   DTR   6          2HB       DTR   6  -0.650   6.003  -3.014
   47    HD1  DTR   6           HD1      DTR   6  -3.136   7.154  -0.202
   48    HE1  DTR   6           HE1      DTR   6  -5.262   5.588  -0.165
   49    HZ2  DTR   6           HZ2      DTR   6  -6.061   3.324  -1.707
   50    HH2  DTR   6           HH2      DTR   6  -5.298   1.853  -3.608
   51    HZ3  DTR   6           HZ3      DTR   6  -3.157   2.293  -4.702
   52    HE3  DTR   6           HE3      DTR   6  -1.644   4.161  -4.030
   53    H    IAM   7           H        IAM   7   0.818   4.732  -2.580
   54    HA   IAM   7           HA       IAM   7   2.847   3.987  -3.110
   55    HB   IAM   7           1HB      IAM   7   2.699   6.964  -3.682
   56    HD1  IAM   7           HD1      IAM   7   4.170   4.010  -5.420
   57    HE1  IAM   7           HE1      IAM   7   3.393   3.236  -7.678
   58    HE2  IAM   7           HE2      IAM   7   0.371   6.214  -7.658
   59    HD2  IAM   7           HD2      IAM   7   1.147   6.988  -5.399
   60   1HT   IAM   7          1HT       IAM   7   2.190   4.217  -9.858
   61   2HT   IAM   7          2HT       IAM   7   0.598   4.867  -9.533
   62    HH   IAM   7           HH       IAM   7   1.138   2.107  -9.718
   63    HI   IAM   7           HI       IAM   7   0.228   2.789  -7.055
   64   1HB   IAM   7          2HB       IAM   7   4.246   6.189  -3.949
   65   1HK1  IAM   7          1HK1      IAM   7  -0.854   0.729  -8.989
   66   2HK1  IAM   7          2HK1      IAM   7   0.443   0.462  -7.848
   67   3HK1  IAM   7          3HK1      IAM   7  -1.176   0.771  -7.271
   68   1HK2  IAM   7          1HK2      IAM   7  -1.259   4.345  -8.263
   69   2HK2  IAM   7          2HK2      IAM   7  -1.860   3.023  -9.232
   70   3HK2  IAM   7          3HK2      IAM   7  -2.183   3.064  -7.516
   71    H    THR   8           H        THR   8   2.833   4.015  -0.394
   72    HA   THR   8           HA       THR   8   5.520   5.040   0.228
   73    HB   THR   8           HB       THR   8   3.740   6.531   1.201
   74    HG1  THR   8           HG1      THR   8   5.129   4.656   2.984
   75   1HG2  THR   8          1HG2      THR   8   2.629   5.343   3.305
   76   2HG2  THR   8          2HG2      THR   8   1.838   5.218   1.716
   77   3HG2  THR   8          3HG2      THR   8   2.822   3.866   2.329
   78    H    PHE   9           H        PHE   9   4.756   3.879   3.052
   79    HA   PHE   9           HA       PHE   9   6.174   1.525   2.758
   80   1HB   PHE   9          1HB       PHE   9   4.927   1.098   5.068
   81   2HB   PHE   9          2HB       PHE   9   5.991   2.486   4.945
   82    HD1  PHE   9           HD1      PHE   9   5.170   4.663   5.281
   83    HD2  PHE   9           HD2      PHE   9   2.432   1.465   4.746
   84    HE1  PHE   9           HE1      PHE   9   3.276   6.174   5.943
   85    HE2  PHE   9           HE2      PHE   9   0.539   2.976   5.405
   86    HZ   PHE   9           HZ       PHE   9   0.984   5.311   5.997
   87    H    LYS  10           H        LYS  10   5.501  -0.732   3.014
   88    HA   LYS  10           HA       LYS  10   2.878  -1.163   1.783
   89   1HB   LYS  10          1HB       LYS  10   5.221  -3.078   1.928
   90   2HB   LYS  10          2HB       LYS  10   3.757  -3.262   0.985
   91   1HG   LYS  10          1HG       LYS  10   5.103  -0.692   0.451
   92   2HG   LYS  10          2HG       LYS  10   6.143  -2.062   0.121
   93   1HD   LYS  10          1HD       LYS  10   3.760  -2.918  -1.000
   94   2HD   LYS  10          2HD       LYS  10   3.665  -1.190  -1.278
   95   1HE   LYS  10          1HE       LYS  10   6.241  -1.574  -2.043
   96   2HE   LYS  10          2HE       LYS  10   5.630  -3.184  -2.371
   97   3HZ   LYS  10          3HZ       LYS  10   4.427  -2.457  -4.083
   98    H    SER  11           H        SER  11   1.344  -2.524   2.733
   99    HA   SER  11           HA       SER  11   1.888  -3.129   5.576
  100   1HB   SER  11          1HB       SER  11  -0.131  -2.049   5.730
  101   2HB   SER  11          2HB       SER  11  -0.467  -2.159   4.009
  102    HG   SER  11           HG       SER  11  -1.138  -4.350   4.371
  103    H    CYS  12           H        CYS  12   0.241  -4.606   2.678
  104    HA   CYS  12           HA       CYS  12  -0.224  -6.734   2.271
  105   1HB   CYS  12          1HB       CYS  12   2.360  -6.294   1.845
  106   2HB   CYS  12          2HB       CYS  12   2.538  -7.513   3.092
  Start of MODEL    8
    1   1H    TYR   1          1H        TYR   1  -6.093  -8.051   2.213
    2   2H    TYR   1          2H        TYR   1  -4.851  -7.357   3.110
    3   3H    TYR   1          3H        TYR   1  -5.045  -6.532   2.562
    4    HA   TYR   1           HA       TYR   1  -3.934  -8.901   1.630
    5   1HB   TYR   1          1HB       TYR   1  -4.401  -7.694  -0.895
    6   2HB   TYR   1          2HB       TYR   1  -5.193  -9.146  -0.314
    7    HD1  TYR   1           HD1      TYR   1  -7.505  -9.179  -0.405
    8    HD2  TYR   1           HD2      TYR   1  -5.522  -5.424   0.103
    9    HE1  TYR   1           HE1      TYR   1  -9.746  -7.977  -0.477
   10    HE2  TYR   1           HE2      TYR   1  -7.768  -4.234   0.029
   11    HH   TYR   1           HH       TYR   1  -9.896  -4.433  -0.305
   12    H    CYS   2           H        CYS   2  -2.493  -7.997  -0.618
   13    HA   CYS   2           HA       CYS   2  -0.590  -6.385   0.643
   14   1HB   CYS   2          1HB       CYS   2  -0.838  -7.873  -1.793
   15   2HB   CYS   2          2HB       CYS   2  -0.216  -6.279  -2.171
   16    H    LYS   3           H        LYS   3  -0.402  -4.154   0.738
   17    HA   LYS   3           HA       LYS   3  -1.673  -2.532  -1.264
   18   1HB   LYS   3          1HB       LYS   3  -3.007  -1.237   0.409
   19   2HB   LYS   3          2HB       LYS   3  -3.609  -2.851   0.087
   20   1HG   LYS   3          1HG       LYS   3  -2.586  -3.709   2.150
   21   2HG   LYS   3          2HG       LYS   3  -1.779  -2.180   2.439
   22   1HD   LYS   3          1HD       LYS   3  -3.593  -1.465   3.590
   23   2HD   LYS   3          2HD       LYS   3  -4.537  -1.537   2.115
   24   1HE   LYS   3          1HE       LYS   3  -4.456  -4.212   2.834
   25   2HE   LYS   3          2HE       LYS   3  -4.460  -3.437   4.406
   26   1HZ   LYS   3          1HZ       LYS   3  -6.712  -3.572   3.887
   27   2HZ   LYS   3          2HZ       LYS   3  -6.394  -2.057   3.386
   28   1HN   DHN   4          1HN       DHN   4  -0.043  -1.184  -1.790
   29    HA   DHN   4           HA       DHN   4   1.907  -0.545   0.272
   30   1HB   DHN   4          1HB       DHN   4   1.927   0.408  -2.654
   31   2HB   DHN   4          2HB       DHN   4   3.287   0.281  -1.566
   32   1HG   DHN   4          1HG       DHN   4   2.712  -2.387  -1.649
   33   2HG   DHN   4          2HG       DHN   4   1.869  -1.967  -3.118
   34    H    PHE   5           H        PHE   5  -1.008   0.528   0.078
   35    HA   PHE   5           HA       PHE   5  -2.088   2.463   0.236
   36   1HB   PHE   5          1HB       PHE   5   0.559   3.242   1.601
   37   2HB   PHE   5          2HB       PHE   5  -1.004   3.961   1.941
   38    HD1  PHE   5           HD1      PHE   5   1.003   0.885   2.282
   39    HD2  PHE   5           HD2      PHE   5  -2.542   2.918   3.432
   40    HE1  PHE   5           HE1      PHE   5   0.611  -0.817   4.084
   41    HE2  PHE   5           HE2      PHE   5  -2.932   1.217   5.236
   42    HZ   PHE   5           HZ       PHE   5  -1.352  -0.632   5.539
   43    H    DTR   6           H        DTR   6  -1.067   5.177   0.544
   44    HA   DTR   6           HA       DTR   6  -0.563   6.924  -0.673
   45   1HB   DTR   6          1HB       DTR   6  -0.616   6.005  -3.362
   46   2HB   DTR   6          2HB       DTR   6  -1.648   4.868  -2.513
   47    HD1  DTR   6           HD1      DTR   6  -3.113   6.920  -0.506
   48    HE1  DTR   6           HE1      DTR   6  -4.887   8.681  -1.354
   49    HZ2  DTR   6           HZ2      DTR   6  -5.421   9.865  -3.894
   50    HH2  DTR   6           HH2      DTR   6  -4.623   9.866  -6.286
   51    HZ3  DTR   6           HZ3      DTR   6  -2.745   8.444  -6.942
   52    HE3  DTR   6           HE3      DTR   6  -1.541   6.958  -5.339
   53    H    IAM   7           H        IAM   7   0.773   4.539  -3.037
   54    HA   IAM   7           HA       IAM   7   2.916   3.834  -3.264
   55    HB   IAM   7           1HB      IAM   7   2.711   6.854  -3.715
   56    HD1  IAM   7           HD1      IAM   7   1.309   7.206  -5.497
   57    HE1  IAM   7           HE1      IAM   7   0.423   6.590  -7.765
   58    HE2  IAM   7           HE2      IAM   7   2.899   3.142  -7.792
   59    HD2  IAM   7           HD2      IAM   7   3.783   3.760  -5.525
   60   1HT   IAM   7          1HT       IAM   7   1.888   4.318  -9.966
   61   2HT   IAM   7          2HT       IAM   7   0.431   5.234  -9.649
   62    HH   IAM   7           HH       IAM   7   0.686   2.321  -9.572
   63    HI   IAM   7           HI       IAM   7  -1.400   4.195  -8.480
   64   1HB   IAM   7          2HB       IAM   7   4.212   6.026  -4.077
   65   1HK1  IAM   7          1HK1      IAM   7  -0.540   1.603  -7.181
   66   2HK1  IAM   7          2HK1      IAM   7  -0.233   3.201  -6.546
   67   3HK1  IAM   7          3HK1      IAM   7  -1.872   2.604  -6.652
   68   1HK2  IAM   7          1HK2      IAM   7  -2.088   2.745 -10.354
   69   2HK2  IAM   7          2HK2      IAM   7  -1.637   1.333  -9.429
   70   3HK2  IAM   7          3HK2      IAM   7  -2.968   2.334  -8.902
   71    H    THR   8           H        THR   8   2.740   3.733  -0.589
   72    HA   THR   8           HA       THR   8   5.273   4.942   0.262
   73    HB   THR   8           HB       THR   8   3.351   6.349   1.081
   74    HG1  THR   8           HG1      THR   8   4.692   4.555   2.980
   75   1HG2  THR   8          1HG2      THR   8   2.144   5.117   3.106
   76   2HG2  THR   8          2HG2      THR   8   1.482   4.944   1.464
   77   3HG2  THR   8          3HG2      THR   8   2.483   3.647   2.160
   78    H    PHE   9           H        PHE   9   4.421   3.774   3.028
   79    HA   PHE   9           HA       PHE   9   5.945   1.497   2.882
   80   1HB   PHE   9          1HB       PHE   9   4.513   0.988   5.057
   81   2HB   PHE   9          2HB       PHE   9   5.478   2.451   5.034
   82    HD1  PHE   9           HD1      PHE   9   2.044   1.167   4.506
   83    HD2  PHE   9           HD2      PHE   9   4.470   4.566   5.258
   84    HE1  PHE   9           HE1      PHE   9  -0.014   2.532   4.968
   85    HE2  PHE   9           HE2      PHE   9   2.415   5.931   5.721
   86    HZ   PHE   9           HZ       PHE   9   0.198   4.898   5.568
   87    H    LYS  10           H        LYS  10   4.980  -0.764   3.713
   88    HA   LYS  10           HA       LYS  10   2.669  -1.367   2.002
   89   1HB   LYS  10          1HB       LYS  10   5.342  -2.715   2.191
   90   2HB   LYS  10          2HB       LYS  10   3.924  -3.685   1.850
   91   1HG   LYS  10          1HG       LYS  10   4.052  -3.037  -0.316
   92   2HG   LYS  10          2HG       LYS  10   3.668  -1.401   0.182
   93   1HD   LYS  10          1HD       LYS  10   5.770  -0.706  -0.302
   94   2HD   LYS  10          2HD       LYS  10   6.457  -1.900   0.780
   95   1HE   LYS  10          1HE       LYS  10   7.156  -2.062  -1.700
   96   2HE   LYS  10          2HE       LYS  10   6.628  -3.551  -0.938
   97   3HZ   LYS  10          3HZ       LYS  10   4.836  -3.661  -2.236
   98    H    SER  11           H        SER  11   1.219  -2.989   2.791
   99    HA   SER  11           HA       SER  11   1.711  -3.904   5.551
  100   1HB   SER  11          1HB       SER  11  -0.658  -2.217   4.547
  101   2HB   SER  11          2HB       SER  11  -0.840  -3.281   5.932
  102    HG   SER  11           HG       SER  11   0.896  -2.120   6.940
  103    H    CYS  12           H        CYS  12   2.200  -5.563   3.511
  104    HA   CYS  12           HA       CYS  12  -0.098  -6.850   2.525
  105   1HB   CYS  12          1HB       CYS  12   2.454  -6.867   1.780
  106   2HB   CYS  12          2HB       CYS  12   2.497  -8.303   2.782
  Start of MODEL    9
    1   1H    TYR   1          1H        TYR   1  -5.562  -6.955   3.139
    2   2H    TYR   1          2H        TYR   1  -5.773  -5.859   1.881
    3   3H    TYR   1          3H        TYR   1  -5.532  -5.923   2.403
    4    HA   TYR   1           HA       TYR   1  -4.451  -8.435   1.917
    5   1HB   TYR   1          1HB       TYR   1  -4.696  -7.600  -0.787
    6   2HB   TYR   1          2HB       TYR   1  -5.573  -8.933  -0.063
    7    HD1  TYR   1           HD1      TYR   1  -5.790  -5.198  -0.370
    8    HD2  TYR   1           HD2      TYR   1  -7.895  -8.916  -0.156
    9    HE1  TYR   1           HE1      TYR   1  -7.987  -3.986  -0.781
   10    HE2  TYR   1           HE2      TYR   1 -10.085  -7.691  -0.567
   11    HH   TYR   1           HH       TYR   1 -11.058  -5.771  -0.778
   12    H    CYS   2           H        CYS   2  -2.821  -7.919  -0.326
   13    HA   CYS   2           HA       CYS   2  -0.887  -6.305   0.794
   14   1HB   CYS   2          1HB       CYS   2  -1.319  -7.626  -1.817
   15   2HB   CYS   2          2HB       CYS   2  -0.196  -6.281  -1.827
   16    H    LYS   3           H        LYS   3  -0.553  -4.087   0.777
   17    HA   LYS   3           HA       LYS   3  -1.752  -2.489  -1.293
   18   1HB   LYS   3          1HB       LYS   3  -2.960  -1.025   0.334
   19   2HB   LYS   3          2HB       LYS   3  -3.671  -2.610   0.113
   20   1HG   LYS   3          1HG       LYS   3  -2.652  -3.425   2.198
   21   2HG   LYS   3          2HG       LYS   3  -1.750  -1.933   2.388
   22   1HD   LYS   3          1HD       LYS   3  -3.538  -0.829   3.281
   23   2HD   LYS   3          2HD       LYS   3  -4.639  -1.439   2.064
   24   1HE   LYS   3          1HE       LYS   3  -5.207  -3.333   3.314
   25   2HE   LYS   3          2HE       LYS   3  -3.656  -3.399   4.128
   26   1HZ   LYS   3          1HZ       LYS   3  -5.071  -2.585   5.768
   27   2HZ   LYS   3          2HZ       LYS   3  -4.461  -1.188   5.197
   28   1HN   DHN   4          1HN       DHN   4  -0.395  -0.827  -1.783
   29    HA   DHN   4           HA       DHN   4   1.789  -0.389   0.130
   30   1HB   DHN   4          1HB       DHN   4   1.679   0.489  -2.823
   31   2HB   DHN   4          2HB       DHN   4   3.090   0.429  -1.796
   32   1HG   DHN   4          1HG       DHN   4   2.529  -2.253  -1.738
   33   2HG   DHN   4          2HG       DHN   4   1.645  -1.895  -3.201
   34    H    PHE   5           H        PHE   5  -1.102   0.771   0.040
   35    HA   PHE   5           HA       PHE   5  -2.110   2.740   0.236
   36   1HB   PHE   5          1HB       PHE   5   0.622   3.463   1.455
   37   2HB   PHE   5          2HB       PHE   5  -0.904   4.225   1.865
   38    HD1  PHE   5           HD1      PHE   5  -1.985   3.520   3.774
   39    HD2  PHE   5           HD2      PHE   5   0.638   0.821   1.812
   40    HE1  PHE   5           HE1      PHE   5  -2.326   1.849   5.616
   41    HE2  PHE   5           HE2      PHE   5   0.294  -0.851   3.653
   42    HZ   PHE   5           HZ       PHE   5  -1.182  -0.316   5.533
   43    H    DTR   6           H        DTR   6  -0.782   5.410   0.515
   44    HA   DTR   6           HA       DTR   6  -0.350   7.130  -0.767
   45   1HB   DTR   6          1HB       DTR   6  -1.370   7.106  -2.895
   46   2HB   DTR   6          2HB       DTR   6  -0.668   5.557  -3.322
   47    HD1  DTR   6           HD1      DTR   6  -3.378   6.696  -0.722
   48    HE1  DTR   6           HE1      DTR   6  -5.397   4.999  -0.706
   49    HZ2  DTR   6           HZ2      DTR   6  -5.948   2.584  -2.123
   50    HH2  DTR   6           HH2      DTR   6  -4.967   1.039  -3.856
   51    HZ3  DTR   6           HZ3      DTR   6  -2.786   1.542  -4.840
   52    HE3  DTR   6           HE3      DTR   6  -1.442   3.549  -4.212
   53    H    IAM   7           H        IAM   7   0.805   4.343  -2.812
   54    HA   IAM   7           HA       IAM   7   2.871   3.642  -3.252
   55    HB   IAM   7           1HB      IAM   7   2.721   6.629  -3.831
   56    HD1  IAM   7           HD1      IAM   7   0.758   4.707  -4.754
   57    HE1  IAM   7           HE1      IAM   7  -0.020   3.956  -7.021
   58    HE2  IAM   7           HE2      IAM   7   3.795   4.878  -8.634
   59    HD2  IAM   7           HD2      IAM   7   4.572   5.629  -6.367
   60   1HT   IAM   7          1HT       IAM   7   1.080   2.886  -9.292
   61   2HT   IAM   7          2HT       IAM   7   2.165   4.032 -10.046
   62    HH   IAM   7           HH       IAM   7  -0.545   4.315 -10.310
   63    HI   IAM   7           HI       IAM   7   1.068   6.455  -8.916
   64   1HB   IAM   7          2HB       IAM   7   4.256   5.827  -4.089
   65   1HK1  IAM   7          1HK1      IAM   7  -1.935   6.098  -8.860
   66   2HK1  IAM   7          2HK1      IAM   7  -0.856   5.793  -7.519
   67   3HK1  IAM   7          3HK1      IAM   7  -1.062   7.421  -8.123
   68   1HK2  IAM   7          1HK2      IAM   7   0.730   6.866 -11.327
   69   2HK2  IAM   7          2HK2      IAM   7  -0.998   6.730 -11.108
   70   3HK2  IAM   7          3HK2      IAM   7  -0.124   8.053 -10.373
   71    H    THR   8           H        THR   8   2.705   3.755  -0.518
   72    HA   THR   8           HA       THR   8   5.367   4.786   0.191
   73    HB   THR   8           HB       THR   8   3.557   6.332   1.018
   74    HG1  THR   8           HG1      THR   8   4.849   4.524   2.938
   75   1HG2  THR   8          1HG2      THR   8   2.343   5.242   3.119
   76   2HG2  THR   8          2HG2      THR   8   1.622   5.054   1.504
   77   3HG2  THR   8          3HG2      THR   8   2.566   3.724   2.217
   78    H    PHE   9           H        PHE   9   4.505   3.757   3.022
   79    HA   PHE   9           HA       PHE   9   5.887   1.373   2.881
   80   1HB   PHE   9          1HB       PHE   9   4.537   1.059   5.155
   81   2HB   PHE   9          2HB       PHE   9   5.636   2.419   5.021
   82    HD1  PHE   9           HD1      PHE   9   4.847   4.641   5.158
   83    HD2  PHE   9           HD2      PHE   9   2.072   1.450   4.793
   84    HE1  PHE   9           HE1      PHE   9   2.964   6.218   5.681
   85    HE2  PHE   9           HE2      PHE   9   0.190   3.027   5.313
   86    HZ   PHE   9           HZ       PHE   9   0.659   5.392   5.753
   87    H    LYS  10           H        LYS  10   5.193  -0.861   3.155
   88    HA   LYS  10           HA       LYS  10   2.608  -1.310   1.862
   89   1HB   LYS  10          1HB       LYS  10   5.200  -2.829   1.939
   90   2HB   LYS  10          2HB       LYS  10   3.703  -3.683   1.619
   91   1HG   LYS  10          1HG       LYS  10   3.916  -3.033  -0.547
   92   2HG   LYS  10          2HG       LYS  10   3.501  -1.415  -0.021
   93   1HD   LYS  10          1HD       LYS  10   5.651  -0.649  -0.242
   94   2HD   LYS  10          2HD       LYS  10   6.344  -2.096   0.465
   95   1HE   LYS  10          1HE       LYS  10   7.095  -2.277  -1.748
   96   2HE   LYS  10          2HE       LYS  10   5.637  -3.250  -1.809
   97   3HZ   LYS  10          3HZ       LYS  10   4.630  -1.784  -3.131
   98    H    SER  11           H        SER  11   1.094  -2.808   2.744
   99    HA   SER  11           HA       SER  11   1.683  -3.712   5.500
  100   1HB   SER  11          1HB       SER  11   0.391  -1.554   5.634
  101   2HB   SER  11          2HB       SER  11  -0.851  -2.188   4.565
  102    HG   SER  11           HG       SER  11  -1.263  -3.821   6.160
  103    H    CYS  12           H        CYS  12   2.106  -5.458   3.543
  104    HA   CYS  12           HA       CYS  12  -0.233  -6.737   2.629
  105   1HB   CYS  12          1HB       CYS  12   2.670  -7.518   2.752
  106   2HB   CYS  12          2HB       CYS  12   1.448  -8.657   2.223
  Start of MODEL   10
    1   1H    TYR   1          1H        TYR   1  -4.272  -8.895   1.413
    2   2H    TYR   1          2H        TYR   1  -4.736  -9.966   0.203
    3   3H    TYR   1          3H        TYR   1  -3.249  -9.366   1.148
    4    HA   TYR   1           HA       TYR   1  -3.885  -8.697  -1.471
    5   1HB   TYR   1          1HB       TYR   1  -4.721  -6.270  -0.272
    6   2HB   TYR   1          2HB       TYR   1  -5.787  -7.417  -1.059
    7    HD1  TYR   1           HD1      TYR   1  -4.856  -5.880   2.062
    8    HD2  TYR   1           HD2      TYR   1  -6.874  -9.244   0.358
    9    HE1  TYR   1           HE1      TYR   1  -6.063  -6.280   4.264
   10    HE2  TYR   1           HE2      TYR   1  -8.076  -9.633   2.565
   11    HH   TYR   1           HH       TYR   1  -8.252  -9.051   4.643
   12    H    CYS   2           H        CYS   2  -3.259  -5.946  -1.514
   13    HA   CYS   2           HA       CYS   2  -0.886  -5.667   0.120
   14   1HB   CYS   2          1HB       CYS   2  -0.828  -6.331  -2.728
   15   2HB   CYS   2          2HB       CYS   2   0.045  -4.857  -2.358
   16    H    LYS   3           H        LYS   3  -0.959  -3.595   0.920
   17    HA   LYS   3           HA       LYS   3  -2.285  -1.581  -0.756
   18   1HB   LYS   3          1HB       LYS   3  -2.435  -1.685   2.264
   19   2HB   LYS   3          2HB       LYS   3  -3.307  -0.617   1.184
   20   1HG   LYS   3          1HG       LYS   3  -3.962  -3.156   0.202
   21   2HG   LYS   3          2HG       LYS   3  -3.894  -3.417   1.933
   22   1HD   LYS   3          1HD       LYS   3  -5.392  -1.027   0.807
   23   2HD   LYS   3          2HD       LYS   3  -6.152  -2.604   0.847
   24   1HE   LYS   3          1HE       LYS   3  -6.216  -2.678   3.192
   25   2HE   LYS   3          2HE       LYS   3  -4.822  -1.630   3.373
   26   1HZ   LYS   3          1HZ       LYS   3  -6.593  -0.238   3.903
   27   2HZ   LYS   3          2HZ       LYS   3  -6.393   0.139   2.331
   28   1HN   DHN   4          1HN       DHN   4  -0.474  -0.608  -1.626
   29    HA   DHN   4           HA       DHN   4   1.696   0.044   0.214
   30   1HB   DHN   4          1HB       DHN   4   1.538   0.667  -2.799
   31   2HB   DHN   4          2HB       DHN   4   2.974   0.595  -1.807
   32   1HG   DHN   4          1HG       DHN   4   2.099  -2.046  -1.538
   33   2HG   DHN   4          2HG       DHN   4   1.416  -1.683  -3.104
   34    H    PHE   5           H        PHE   5  -1.165   1.321   0.040
   35    HA   PHE   5           HA       PHE   5  -2.077   3.362  -0.056
   36   1HB   PHE   5          1HB       PHE   5   0.542   4.054   1.393
   37   2HB   PHE   5          2HB       PHE   5  -1.022   4.794   1.673
   38    HD1  PHE   5           HD1      PHE   5  -2.300   4.055   3.452
   39    HD2  PHE   5           HD2      PHE   5   0.634   1.452   1.830
   40    HE1  PHE   5           HE1      PHE   5  -2.758   2.397   5.281
   41    HE2  PHE   5           HE2      PHE   5   0.174  -0.206   3.658
   42    HZ   PHE   5           HZ       PHE   5  -1.515   0.288   5.362
   43    H    DTR   6           H        DTR   6  -0.759   5.972   0.195
   44    HA   DTR   6           HA       DTR   6   0.019   7.587  -1.060
   45   1HB   DTR   6          1HB       DTR   6  -0.248   7.084  -3.650
   46   2HB   DTR   6          2HB       DTR   6  -0.888   5.535  -3.137
   47    HD1  DTR   6           HD1      DTR   6  -1.820   8.727  -1.181
   48    HE1  DTR   6           HE1      DTR   6  -4.391   9.275  -1.418
   49    HZ2  DTR   6           HZ2      DTR   6  -6.493   8.186  -3.011
   50    HH2  DTR   6           HH2      DTR   6  -6.947   6.419  -4.751
   51    HZ3  DTR   6           HZ3      DTR   6  -5.127   4.986  -5.534
   52    HE3  DTR   6           HE3      DTR   6  -2.786   5.180  -4.689
   53    H    IAM   7           H        IAM   7   1.049   4.887  -3.245
   54    HA   IAM   7           HA       IAM   7   3.079   3.912  -3.421
   55    HB   IAM   7           1HB      IAM   7   3.221   6.891  -4.057
   56    HD1  IAM   7           HD1      IAM   7   1.446   6.769  -5.637
   57    HE1  IAM   7           HE1      IAM   7   0.671   6.060  -7.917
   58    HE2  IAM   7           HE2      IAM   7   3.922   3.345  -8.177
   59    HD2  IAM   7           HD2      IAM   7   4.696   4.055  -5.896
   60   1HT   IAM   7          1HT       IAM   7   2.491   4.545 -10.299
   61   2HT   IAM   7          2HT       IAM   7   0.827   4.675  -9.775
   62    HH   IAM   7           HH       IAM   7   2.270   2.201 -10.215
   63    HI   IAM   7           HI       IAM   7   0.623   1.034  -9.001
   64   1HB   IAM   7          2HB       IAM   7   4.674   5.932  -4.254
   65   1HK1  IAM   7          1HK1      IAM   7  -0.746   3.728  -8.838
   66   2HK1  IAM   7          2HK1      IAM   7  -0.992   2.544 -10.099
   67   3HK1  IAM   7          3HK1      IAM   7  -1.491   2.190  -8.463
   68   1HK2  IAM   7          1HK2      IAM   7   1.939   1.858  -7.081
   69   2HK2  IAM   7          2HK2      IAM   7   0.985   3.321  -7.055
   70   3HK2  IAM   7          3HK2      IAM   7   0.240   1.786  -6.680
   71    H    THR   8           H        THR   8   2.832   4.007  -0.734
   72    HA   THR   8           HA       THR   8   5.521   4.817   0.098
   73    HB   THR   8           HB       THR   8   3.852   6.626   0.715
   74    HG1  THR   8           HG1      THR   8   4.921   4.857   2.801
   75   1HG2  THR   8          1HG2      THR   8   2.502   5.841   2.868
   76   2HG2  THR   8          2HG2      THR   8   1.787   5.598   1.256
   77   3HG2  THR   8          3HG2      THR   8   2.577   4.240   2.093
   78    H    PHE   9           H        PHE   9   4.333   4.091   2.923
   79    HA   PHE   9           HA       PHE   9   5.473   1.675   3.212
   80   1HB   PHE   9          1HB       PHE   9   4.560   3.064   5.053
   81   2HB   PHE   9          2HB       PHE   9   2.930   2.901   4.429
   82    HD1  PHE   9           HD1      PHE   9   5.718   0.684   5.565
   83    HD2  PHE   9           HD2      PHE   9   1.541   1.427   5.515
   84    HE1  PHE   9           HE1      PHE   9   5.347  -1.307   7.050
   85    HE2  PHE   9           HE2      PHE   9   1.169  -0.563   7.000
   86    HZ   PHE   9           HZ       PHE   9   3.077  -1.907   7.747
   87    H    LYS  10           H        LYS  10   4.305  -0.482   3.811
   88    HA   LYS  10           HA       LYS  10   2.204  -0.981   1.823
   89   1HB   LYS  10          1HB       LYS  10   4.806  -2.374   2.261
   90   2HB   LYS  10          2HB       LYS  10   3.415  -3.369   1.886
   91   1HG   LYS  10          1HG       LYS  10   3.622  -2.813  -0.299
   92   2HG   LYS  10          2HG       LYS  10   3.280  -1.142   0.104
   93   1HD   LYS  10          1HD       LYS  10   5.495  -0.515   0.000
   94   2HD   LYS  10          2HD       LYS  10   6.063  -2.004   0.726
   95   1HE   LYS  10          1HE       LYS  10   6.855  -2.164  -1.498
   96   2HE   LYS  10          2HE       LYS  10   5.407  -3.149  -1.527
   97   3HZ   LYS  10          3HZ       LYS  10   4.381  -1.725  -2.883
   98    H    SER  11           H        SER  11   0.627  -2.590   2.411
   99    HA   SER  11           HA       SER  11   0.748  -3.556   5.187
  100   1HB   SER  11          1HB       SER  11  -0.432  -1.415   5.440
  101   2HB   SER  11          2HB       SER  11  -1.442  -1.701   4.032
  102    HG   SER  11           HG       SER  11  -2.380  -3.486   5.178
  103    H    CYS  12           H        CYS  12   1.317  -5.200   3.163
  104    HA   CYS  12           HA       CYS  12  -1.023  -6.296   1.985
  105   1HB   CYS  12          1HB       CYS  12   1.673  -7.629   2.225
  106   2HB   CYS  12          2HB       CYS  12   0.413  -7.950   1.049