*HEADER    HORMONE/GROWTH FACTOR                   09-NOV-04   1XY6              
*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 1XY6    0                                                


#318-128-15 distance restraints
 10 KBR  HA     10 KBR  QD      4.64 
 10 KBR  HA     10 KBR  QG      3.96 
 10 KBR  HA     11 SER  HN      2.56 
 10 KBR  HA     11 SER  QB      4.89 
 10 KBR  HN     10 KBR  QD      6.38 
 10 KBR  HN     10 KBR  QE      6.38 
 10 KBR  HN     10 KBR  QG      5.63 
 10 KBR  QB     10 KBR  QE      5.92 
 10 KBR  QB     11 SER  HN      3.90 
 10 KBR  QB     11 SER  QB      7.25 
 10 KBR  QD     11 SER  HN      6.38 
 10 KBR  QG     11 SER  HN      5.63 
 10 KBR  QG     11 SER  QB      7.25 
 11 SER  HN     11 SER  HA      2.83 
 11 SER  HN     11 SER  QB      3.90 
 11 SER  QB     12 CYSS QB      7.25 
  1 TYR  HA      1 TYR  HB2     2.90 
  1 TYR  HA      1 TYR  HB3     2.90 
  1 TYR  HA      3 LYS  QG      6.35 
  1 TYR  HB2    11 SER  QB      6.38 
  1 TYR  HB3    11 SER  QB      6.38 
  1 TYR  QB     11 SER  QB      6.09 
  1 TYR  QD      3 LYS  QB      8.52 
  1 TYR  QD      3 LYS  QD      8.52 
  1 TYR  QD      3 LYS  QG      8.52 
  1 TYR  QE      3 LYS  QB      8.51 
  1 TYR  QE      3 LYS  QD      8.51 
  1 TYR  QE      3 LYS  QG      8.51 
  2 CYSS HB2     3 LYS  HN      3.89 
  2 CYSS HB3     3 LYS  HN      3.89 
  2 CYSS QB      3 LYS  HN      3.27 
  3 LYS  HA      3 LYS  QD      3.80 
  3 LYS  HA      3 LYS  QE      6.38 
  3 LYS  HA      4 PHE  HA      5.34 
  3 LYS  HA      4 PHE  HN      2.99 
  3 LYS  HA      4 PHE  QD      6.78 
  3 LYS  HN      3 LYS  HA      2.83 
  3 LYS  HN      3 LYS  QD      5.01 
  3 LYS  HN      3 LYS  QE      6.38 
  3 LYS  HN      3 LYS  QG      5.69 
  3 LYS  QB      3 LYS  QE      5.11 
  3 LYS  QB      4 PHE  HN      4.21 
  3 LYS  QD      4 PHE  HN      6.38 
  3 LYS  QE      4 PHE  HN      6.38 
  3 LYS  QE      5 EBR  QG      6.97 
  3 LYS  QE      8 THR  QG2     7.40 
  3 LYS  QG      4 PHE  HN      5.73 
  3 LYS  QG      4 PHE  QD      8.50 
  4 PHE  HA      5 EBR  HA      4.91 
  4 PHE  HA      5 EBR  HN      2.40 
  4 PHE  HA      5 EBR  QG      6.38 
  4 PHE  HA      9 PHE  HA      4.29 
  4 PHE  HB2     5 EBR  HN      4.85 
  4 PHE  HB3     5 EBR  HN      4.85 
  4 PHE  HN     10 KBR  HN      3.17 
  4 PHE  HN      4 PHE  QB      3.50 
  4 PHE  HN      5 EBR  HN      3.30 
  4 PHE  QB      5 EBR  HN      4.48 
  4 PHE  QB      6 DTRP HD1     6.04 
  4 PHE  QB      6 DTRP HE1     6.38 
  4 PHE  QD      5 EBR  HN      6.23 
  5 EBR  HA      5 EBR  QG      4.02 
  5 EBR  HA      6 DTRP HN      3.39 
  5 EBR  HN     10 KBR  QD      6.38 
  5 EBR  HN     10 KBR  QE      6.38 
  5 EBR  HN     10 KBR  QG      5.69 
  5 EBR  HN      5 EBR  QB      3.74 
  5 EBR  HN      5 EBR  QG      3.87 
  5 EBR  HN      6 DTRP HD1     5.50 
  5 EBR  HN      6 DTRP HN      2.40 
  5 EBR  HN      8 THR  HN      3.33 
  5 EBR  HN      8 THR  QG2     6.53 
  5 EBR  QB      6 DTRP HD1     6.38 
  5 EBR  QB      6 DTRP HN      4.27 
  5 EBR  QG     10 KBR  HA      6.10 
  5 EBR  QG     10 KBR  QD      6.23 
  5 EBR  QG     10 KBR  QE      7.25 
  5 EBR  QG      6 DTRP HD1     6.38 
  5 EBR  QG      6 DTRP HH2     6.38 
  5 EBR  QG      7 IAMP QD      8.47 
  5 EBR  QG      7 IAMP QE      8.00 
  5 EBR  QG      8 THR  HB      6.38 
  5 EBR  QG      8 THR  QG2     6.35 
  6 DTRP HA      6 DTRP HD1     5.50 
  6 DTRP HA      6 DTRP HE3     3.05 
  6 DTRP HA      7 IAMP HN      2.96 
  6 DTRP HA      7 IAMP QB      5.23 
  6 DTRP HE3     7 IAMP HN      5.50 
  6 DTRP HE3     7 IAMP QB      6.38 
  6 DTRP HN      6 DTRP HD1     5.50 
  6 DTRP HN      7 IAMP HN      5.50 
  6 DTRP QB      7 IAMP HA      4.64 
  6 DTRP QB      7 IAMP HN      4.24 
  6 DTRP QB      7 IAMP QD      8.50 
  6 DTRP QB      7 IAMP QE      8.50 
  7 IAMP HA      7 IAMP HB2     2.99 
  7 IAMP HA      7 IAMP HB3     2.99 
  7 IAMP HA      7 IAMP QB      2.59 
  7 IAMP HA      8 THR  HB      4.32 
  7 IAMP HA      8 THR  QG2     6.53 
  7 IAMP HB2    10 KBR  QB      6.38 
  7 IAMP HB2     8 THR  HN      3.86 
  7 IAMP HB3    10 KBR  QB      6.38 
  7 IAMP HB3     8 THR  HN      3.86 
  7 IAMP HI     10 KBR  QB      5.23 
  7 IAMP HI     10 KBR  QD      5.51 
  7 IAMP HI     10 KBR  QG      5.82 
  7 IAMP HN      7 IAMP HB2     3.45 
  7 IAMP HN      7 IAMP HB3     3.45 
  7 IAMP HN      7 IAMP QB      3.11 
  7 IAMP HN      8 THR  HN      3.33 
  7 IAMP HN      8 THR  QG2     5.72 
  7 IAMP QB     10 KBR  QB      5.81 
  7 IAMP QB     10 KBR  QD      7.25 
  7 IAMP QB      8 THR  HN      3.44 
  7 IAMP QB      8 THR  QG2     7.37 
  7 IAMP QD     10 KBR  QD      8.50 
  7 IAMP QD     10 KBR  QG      8.50 
  7 IAMP QD      7 IAMP HI      7.62 
  7 IAMP QD      7 IAMP QK     10.29 
  7 IAMP QD      8 THR  HB      7.62 
  7 IAMP QD      8 THR  QG2     8.65 
  7 IAMP QE     10 KBR  QD      8.50 
  7 IAMP QE      7 IAMP HI      7.07 
  7 IAMP QE      7 IAMP QK      9.70 
  8 THR  HA     10 KBR  QG      6.04 
  8 THR  HA      8 THR  HB      2.96 
  8 THR  HA      9 PHE  HA      4.85 
  8 THR  HA      9 PHE  HN      2.93 
  8 THR  HB     10 KBR  QB      6.38 
  8 THR  HB     10 KBR  QD      6.38 
  8 THR  HB     10 KBR  QG      6.19 
  8 THR  HB      9 PHE  HN      4.35 
  8 THR  HB      9 PHE  QD      7.62 
  8 THR  HG1    10 KBR  QB      6.38 
  8 THR  HG1    10 KBR  QD      6.38 
  8 THR  HG1    10 KBR  QG      6.38 
  8 THR  HG1     9 PHE  HA      5.50 
  8 THR  HN      8 THR  HB      3.14 
  8 THR  HN      8 THR  QG2     4.02 
  8 THR  QG2    10 KBR  QB      5.51 
  8 THR  QG2    10 KBR  QD      6.01 
  8 THR  QG2    10 KBR  QE      7.40 
  8 THR  QG2     9 PHE  HA      6.53 
  8 THR  QG2     9 PHE  HN      5.41 
  8 THR  QG2     9 PHE  QB      7.40 
  8 THR  QG2     9 PHE  QD      8.59 
  9 PHE  HA     10 KBR  HA      4.82 
  9 PHE  HA     10 KBR  HN      2.80 
  9 PHE  HA     10 KBR  QB      5.07 
  9 PHE  HA     10 KBR  QD      6.38 



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    TYR   1          1H        TYR   1   5.871   0.852   0.582
    2    HA   TYR   1           HA       TYR   1   5.068   0.275  -1.593
    3   2HB   TYR   1          2HB       TYR   1   6.881  -1.067  -2.420
    4    HD1  TYR   1           HD1      TYR   1   8.633  -0.678  -0.563
    5    HD2  TYR   1           HD2      TYR   1   6.048  -4.088  -0.680
    6    HE1  TYR   1           HE1      TYR   1  10.210  -1.937   0.982
    7    HE2  TYR   1           HE2      TYR   1   7.635  -5.333   0.866
    8    HH   TYR   1           HH       TYR   1  10.386  -3.702   2.323
    9    H    CYS   2           H        CYS   2   3.430  -1.652  -2.114
   10    HA   CYS   2           HA       CYS   2   1.590  -2.684  -1.513
   11   2HB   CYS   2          2HB       CYS   2   1.645  -4.055   0.625
   12    H    LYS   3           H        LYS   3   2.145  -2.300   1.955
   13    HA   LYS   3           HA       LYS   3  -0.170  -0.656   2.177
   14   2HB   LYS   3          2HB       LYS   3   0.614  -2.494   3.772
   15   2HG   LYS   3          2HG       LYS   3   2.948  -1.057   3.909
   16   2HD   LYS   3          2HD       LYS   3   1.985  -0.470   6.636
   17   2HE   LYS   3          2HE       LYS   3   2.985   1.869   5.509
   18   1HZ   LYS   3          1HZ       LYS   3   5.078   1.112   6.547
   19   2HZ   LYS   3          2HZ       LYS   3   3.809   0.828   7.530
   20    H    PHE   4           H        PHE   4  -0.321   1.536   2.291
   21    HA   PHE   4           HA       PHE   4   0.301   3.646   2.111
   22   2HB   PHE   4          2HB       PHE   4   2.716   2.951   3.847
   23    HD1  PHE   4           HD1      PHE   4  -0.454   4.788   4.487
   24    HD2  PHE   4           HD2      PHE   4   3.745   5.044   3.925
   25    HE1  PHE   4           HE1      PHE   4  -0.518   7.216   5.119
   26    HE2  PHE   4           HE2      PHE   4   3.680   7.473   4.557
   27    HZ   PHE   4           HZ       PHE   4   1.550   8.530   5.147
   28    H    GLU   5           H        GLU   5   0.912   3.363  -0.172
   29    HA   GLU   5           HA       GLU   5   3.752   3.075  -0.611
   30   1HB   GLU   5          1HB       GLU   5   3.231   2.603  -2.859
   31   2HB   GLU   5          2HB       GLU   5   1.883   1.901  -1.987
   32   1HG   GLU   5          1HG       GLU   5   0.645   4.139  -2.353
   33   2HG   GLU   5          2HG       GLU   5   1.937   4.573  -3.456
   34    H    DTR   6           H        DTR   6   1.800   5.540   0.331
   35    HA   DTR   6           HA       DTR   6   2.872   7.572  -1.515
   36   1HB   DTR   6          1HB       DTR   6   3.948   8.753   0.191
   37   2HB   DTR   6          2HB       DTR   6   3.214   7.797   1.462
   38    HD1  DTR   6           HD1      DTR   6   4.879   6.081   2.496
   39    HE1  DTR   6           HE1      DTR   6   7.047   4.746   1.797
   40    HZ2  DTR   6           HZ2      DTR   6   8.533   4.545  -0.631
   41    HH2  DTR   6           HH2      DTR   6   8.567   5.392  -3.007
   42    HZ3  DTR   6           HZ3      DTR   6   6.839   6.941  -3.773
   43    HE3  DTR   6           HE3      DTR   6   4.998   7.755  -2.304
   44    H    IAM   7           H        IAM   7   0.173   6.486  -1.182
   45    HA   IAM   7           HA       IAM   7  -1.113   8.844  -0.051
   46    HB   IAM   7           HB       IAM   7  -1.809   8.338  -2.305
   47    HD1  IAM   7           HD1      IAM   7  -3.633   5.454  -1.027
   48    HE1  IAM   7           HE1      IAM   7  -6.109   5.447  -0.612
   49    HE2  IAM   7           HE2      IAM   7  -6.214   9.652  -1.170
   50    HD2  IAM   7           HD2      IAM   7  -3.738   9.657  -1.584
   51   1HT   IAM   7          1HT       IAM   7  -8.253   8.407  -1.069
   52   2HT   IAM   7          2HT       IAM   7  -7.998   7.561   0.440
   53    HH   IAM   7           HH       IAM   7  -9.079   5.765  -0.653
   54    HI   IAM   7           HI       IAM   7  -7.015   5.545  -2.561
   55   1HB   IAM   7          1HB       IAM   7  -1.757   6.610  -2.024
   56   1HK1  IAM   7          1HK1      IAM   7  -9.169   7.429  -3.543
   57   2HK1  IAM   7          2HK1      IAM   7  -7.517   7.883  -3.197
   58   3HK1  IAM   7          3HK1      IAM   7  -7.863   6.784  -4.512
   59   1HK2  IAM   7          1HK2      IAM   7  -8.485   3.812  -2.813
   60   2HK2  IAM   7          2HK2      IAM   7  -9.886   4.817  -2.535
   61   3HK2  IAM   7          3HK2      IAM   7  -9.097   4.831  -4.094
   62    H    THR   8           H        THR   8  -1.823   5.276  -0.247
   63    HA   THR   8           HA       THR   8  -2.003   4.918   2.520
   64    HB   THR   8           HB       THR   8  -4.153   6.430   1.552
   65    HG1  THR   8           HG1      THR   8  -4.016   4.427   3.697
   66   1HG2  THR   8          1HG2      THR   8  -5.161   3.611   2.138
   67   2HG2  THR   8          2HG2      THR   8  -6.101   5.016   1.584
   68   3HG2  THR   8          3HG2      THR   8  -4.975   4.205   0.469
   69    H    PHE   9           H        PHE   9  -3.224   2.778   3.026
   70    HA   PHE   9           HA       PHE   9  -2.036   0.738   1.814
   71   2HB   PHE   9          2HB       PHE   9  -3.420   0.324   3.736
   72    HD1  PHE   9           HD1      PHE   9  -4.274   2.432   4.649
   73    HD2  PHE   9           HD2      PHE   9  -6.409   0.313   1.657
   74    HE1  PHE   9           HE1      PHE   9  -6.327   3.782   5.160
   75    HE2  PHE   9           HE2      PHE   9  -8.464   1.661   2.168
   76    HZ   PHE   9           HZ       PHE   9  -8.398   3.379   3.914
   77    H    LYS  10           H        LYS  10  -1.745   0.735  -0.426
   78    HA   LYS  10           HA       LYS  10  -4.057  -0.102  -1.929
   79   1HB   LYS  10          1HB       LYS  10  -4.037   1.617  -3.556
   80   2HB   LYS  10          2HB       LYS  10  -4.106   2.414  -1.997
   81   1HG   LYS  10          1HG       LYS  10  -1.566   2.665  -2.098
   82   2HG   LYS  10          2HG       LYS  10  -1.621   2.035  -3.732
   83   1HD   LYS  10          1HD       LYS  10  -3.586   4.042  -3.752
   84   2HD   LYS  10          2HD       LYS  10  -2.333   4.722  -2.736
   85   1HE   LYS  10          1HE       LYS  10  -1.817   3.521  -5.499
   86   2HE   LYS  10          2HE       LYS  10  -2.058   5.232  -5.207
   87   1HZ   LYS  10          1HZ       LYS  10   0.343   4.158  -5.158
   88    H    SER  11           H        SER  11  -3.444  -1.084  -3.993
   89    HA   SER  11           HA       SER  11  -2.176  -2.291  -5.275
   90   2HB   SER  11          2HB       SER  11   0.517  -1.482  -4.767
   91    HG   SER  11           HG       SER  11   0.390  -1.034  -6.867
   92    H    CYS  12           H        CYS  12  -1.157  -4.345  -5.138
   93    HA   CYS  12           HA       CYS  12  -0.448  -6.176  -4.160
   94   2HB   CYS  12          2HB       CYS  12   1.283  -4.095  -2.930
  Start of MODEL    2
    1   1H    TYR   1          1H        TYR   1  -0.230  -8.029   2.278
    2    HA   TYR   1           HA       TYR   1  -1.688  -7.074  -0.052
    3   2HB   TYR   1          2HB       TYR   1  -2.407  -5.912   2.531
    4    HD1  TYR   1           HD1      TYR   1  -4.558  -5.269   1.923
    5    HD2  TYR   1           HD2      TYR   1  -3.258  -9.248   1.035
    6    HE1  TYR   1           HE1      TYR   1  -6.883  -5.847   1.073
    7    HE2  TYR   1           HE2      TYR   1  -5.590  -9.812   0.189
    8    HH   TYR   1           HH       TYR   1  -8.165  -7.359   0.231
    9    H    CYS   2           H        CYS   2   1.216  -6.284   0.746
   10    HA   CYS   2           HA       CYS   2   2.458  -4.470   0.898
   11   2HB   CYS   2          2HB       CYS   2   1.059  -2.440  -0.380
   12    H    LYS   3           H        LYS   3   2.020  -1.735   1.247
   13    HA   LYS   3           HA       LYS   3  -0.040  -0.996   2.921
   14   2HB   LYS   3          2HB       LYS   3   2.028  -1.122   4.904
   15   2HG   LYS   3          2HG       LYS   3   0.258  -2.285   6.170
   16   2HD   LYS   3          2HD       LYS   3  -1.426  -0.587   6.109
   17   2HE   LYS   3          2HE       LYS   3   0.730   1.013   4.751
   18   1HZ   LYS   3          1HZ       LYS   3  -0.083   1.514   7.480
   19   2HZ   LYS   3          2HZ       LYS   3   0.001   2.552   6.227
   20    H    PHE   4           H        PHE   4  -0.054   1.111   2.372
   21    HA   PHE   4           HA       PHE   4   0.632   3.204   2.160
   22   2HB   PHE   4          2HB       PHE   4   3.491   2.717   2.882
   23    HD1  PHE   4           HD1      PHE   4   2.319   3.477   5.894
   24    HD2  PHE   4           HD2      PHE   4   2.315   5.191   2.011
   25    HE1  PHE   4           HE1      PHE   4   2.069   5.764   6.902
   26    HE2  PHE   4           HE2      PHE   4   2.066   7.475   3.019
   27    HZ   PHE   4           HZ       PHE   4   1.946   7.734   5.452
   28    H    GLU   5           H        GLU   5   0.487   3.240  -0.109
   29    HA   GLU   5           HA       GLU   5   2.884   2.431  -1.528
   30   1HB   GLU   5          1HB       GLU   5   1.552   2.106  -3.415
   31   2HB   GLU   5          2HB       GLU   5   0.419   1.721  -2.133
   32   1HG   GLU   5          1HG       GLU   5  -0.387   4.136  -2.208
   33   2HG   GLU   5          2HG       GLU   5   0.651   4.392  -3.597
   34    H    DTR   6           H        DTR   6   1.447   5.184  -0.147
   35    HA   DTR   6           HA       DTR   6   2.437   7.059  -2.186
   36   1HB   DTR   6          1HB       DTR   6   3.871   8.146  -0.576
   37   2HB   DTR   6          2HB       DTR   6   3.438   6.986   0.665
   38    HD1  DTR   6           HD1      DTR   6   5.449   5.368   1.012
   39    HE1  DTR   6           HE1      DTR   6   7.244   4.091  -0.438
   40    HZ2  DTR   6           HZ2      DTR   6   7.823   4.015  -3.233
   41    HH2  DTR   6           HH2      DTR   6   7.056   4.967  -5.439
   42    HZ3  DTR   6           HZ3      DTR   6   5.178   6.530  -5.503
   43    HE3  DTR   6           HE3      DTR   6   3.944   7.256  -3.463
   44    H    IAM   7           H        IAM   7  -0.231   6.777  -1.778
   45    HA   IAM   7           HA       IAM   7  -0.902   9.100  -0.207
   46    HB   IAM   7           HB       IAM   7  -2.895   7.268  -1.577
   47    HD1  IAM   7           HD1      IAM   7  -3.203   7.040  -3.928
   48    HE1  IAM   7           HE1      IAM   7  -2.182   7.089  -6.223
   49    HE2  IAM   7           HE2      IAM   7   1.082   9.348  -4.722
   50    HD2  IAM   7           HD2      IAM   7   0.059   9.302  -2.429
   51   1HT   IAM   7          1HT       IAM   7   0.886   9.008  -7.039
   52   2HT   IAM   7          2HT       IAM   7  -0.629   8.463  -7.726
   53    HH   IAM   7           HH       IAM   7   1.726   6.873  -7.570
   54    HI   IAM   7           HI       IAM   7  -0.593   5.689  -6.260
   55   1HB   IAM   7          1HB       IAM   7  -2.884   9.018  -1.537
   56   1HK1  IAM   7          1HK1      IAM   7   1.328   4.479  -8.259
   57   2HK1  IAM   7          2HK1      IAM   7   1.556   4.491  -6.527
   58   3HK1  IAM   7          3HK1      IAM   7   0.240   3.581  -7.228
   59   1HK2  IAM   7          1HK2      IAM   7  -1.412   6.675  -8.582
   60   2HK2  IAM   7          2HK2      IAM   7  -0.710   5.199  -9.194
   61   3HK2  IAM   7          3HK2      IAM   7  -1.990   5.130  -8.008
   62    H    THR   8           H        THR   8  -1.884   5.606  -0.386
   63    HA   THR   8           HA       THR   8  -2.021   5.338   2.405
   64    HB   THR   8           HB       THR   8  -4.148   6.828   1.500
   65    HG1  THR   8           HG1      THR   8  -4.310   4.654   3.455
   66   1HG2  THR   8          1HG2      THR   8  -5.044   3.899   1.607
   67   2HG2  THR   8          2HG2      THR   8  -6.127   5.310   1.551
   68   3HG2  THR   8          3HG2      THR   8  -5.088   4.928   0.157
   69    H    PHE   9           H        PHE   9  -3.121   3.192   3.014
   70    HA   PHE   9           HA       PHE   9  -1.923   1.139   1.853
   71   2HB   PHE   9          2HB       PHE   9  -4.646   1.568   3.136
   72    HD1  PHE   9           HD1      PHE   9  -2.573  -1.384   2.133
   73    HD2  PHE   9           HD2      PHE   9  -6.455   0.207   2.769
   74    HE1  PHE   9           HE1      PHE   9  -3.584  -3.585   1.468
   75    HE2  PHE   9           HE2      PHE   9  -7.466  -1.993   2.104
   76    HZ   PHE   9           HZ       PHE   9  -6.017  -3.862   1.462
   77    H    LYS  10           H        LYS  10  -1.669   0.939  -0.364
   78    HA   LYS  10           HA       LYS  10  -4.092   0.239  -1.814
   79   1HB   LYS  10          1HB       LYS  10  -2.212   2.477  -2.591
   80   2HB   LYS  10          2HB       LYS  10  -3.230   1.660  -3.761
   81   1HG   LYS  10          1HG       LYS  10  -5.052   2.189  -1.740
   82   2HG   LYS  10          2HG       LYS  10  -3.983   3.572  -1.608
   83   1HD   LYS  10          1HD       LYS  10  -5.681   2.711  -3.962
   84   2HD   LYS  10          2HD       LYS  10  -5.594   4.283  -3.192
   85   1HE   LYS  10          1HE       LYS  10  -3.834   3.103  -5.296
   86   2HE   LYS  10          2HE       LYS  10  -4.303   4.773  -5.044
   87   1HZ   LYS  10          1HZ       LYS  10  -1.952   4.446  -4.535
   88    H    SER  11           H        SER  11  -3.705  -1.802  -2.473
   89    HA   SER  11           HA       SER  11  -1.439  -3.145  -2.385
   90   2HB   SER  11          2HB       SER  11  -3.399  -4.338  -2.980
   91    HG   SER  11           HG       SER  11  -3.560  -2.965  -5.511
   92    H    CYS  12           H        CYS  12   0.587  -2.935  -3.256
   93    HA   CYS  12           HA       CYS  12   1.154  -0.970  -5.142
   94   2HB   CYS  12          2HB       CYS  12   3.383  -1.681  -5.028
  Start of MODEL    3
    1   1H    TYR   1          1H        TYR   1   7.010  -5.561  -0.964
    2    HA   TYR   1           HA       TYR   1   6.233  -4.347   0.772
    3   2HB   TYR   1          2HB       TYR   1   6.292  -1.652  -0.353
    4    HD1  TYR   1           HD1      TYR   1   5.599  -2.149   2.257
    5    HD2  TYR   1           HD2      TYR   1   9.570  -2.069   0.667
    6    HE1  TYR   1           HE1      TYR   1   6.523  -1.640   4.571
    7    HE2  TYR   1           HE2      TYR   1  10.481  -1.560   2.986
    8    HH   TYR   1           HH       TYR   1   9.913  -1.750   5.221
    9    H    CYS   2           H        CYS   2   4.144  -3.461   1.298
   10    HA   CYS   2           HA       CYS   2   2.502  -2.552  -0.874
   11   2HB   CYS   2          2HB       CYS   2   0.793  -4.243  -0.669
   12    H    LYS   3           H        LYS   3   0.233  -1.979   0.081
   13    HA   LYS   3           HA       LYS   3  -1.024  -1.008   1.618
   14   2HB   LYS   3          2HB       LYS   3  -0.794  -1.589   3.988
   15   2HG   LYS   3          2HG       LYS   3  -0.953  -4.078   3.739
   16   2HD   LYS   3          2HD       LYS   3  -2.729  -2.273   2.814
   17   2HE   LYS   3          2HE       LYS   3  -1.352  -3.290   0.417
   18   1HZ   LYS   3          1HZ       LYS   3  -4.305  -3.366   0.319
   19   2HZ   LYS   3          2HZ       LYS   3  -3.250  -3.920  -0.792
   20    H    PHE   4           H        PHE   4   0.732   0.573   0.300
   21    HA   PHE   4           HA       PHE   4   0.880   2.841   1.709
   22   2HB   PHE   4          2HB       PHE   4   3.672   2.384   1.964
   23    HD1  PHE   4           HD1      PHE   4   2.940   0.694   4.761
   24    HD2  PHE   4           HD2      PHE   4   1.998   4.434   2.991
   25    HE1  PHE   4           HE1      PHE   4   2.487   1.656   7.034
   26    HE2  PHE   4           HE2      PHE   4   1.546   5.396   5.265
   27    HZ   PHE   4           HZ       PHE   4   1.796   3.996   7.260
   28    H    GLU   5           H        GLU   5   0.599   3.825  -0.288
   29    HA   GLU   5           HA       GLU   5   2.811   3.450  -2.151
   30   1HB   GLU   5          1HB       GLU   5   1.340   3.580  -3.954
   31   2HB   GLU   5          2HB       GLU   5   0.331   2.776  -2.767
   32   1HG   GLU   5          1HG       GLU   5  -0.563   5.068  -2.085
   33   2HG   GLU   5          2HG       GLU   5   0.330   5.757  -3.426
   34    H    DTR   6           H        DTR   6   1.326   5.567   0.066
   35    HA   DTR   6           HA       DTR   6   2.071   8.022  -1.375
   36   1HB   DTR   6          1HB       DTR   6   3.549   8.694   0.409
   37   2HB   DTR   6          2HB       DTR   6   3.265   7.197   1.275
   38    HD1  DTR   6           HD1      DTR   6   5.381   5.696   1.032
   39    HE1  DTR   6           HE1      DTR   6   7.141   5.028  -0.815
   40    HZ2  DTR   6           HZ2      DTR   6   7.530   5.807  -3.534
   41    HH2  DTR   6           HH2      DTR   6   6.564   7.299  -5.323
   42    HZ3  DTR   6           HZ3      DTR   6   4.604   8.673  -4.833
   43    HE3  DTR   6           HE3      DTR   6   3.474   8.687  -2.611
   44    H    IAM   7           H        IAM   7  -0.532   7.551  -0.988
   45    HA   IAM   7           HA       IAM   7  -1.227   9.235   1.230
   46    HB   IAM   7           HB       IAM   7  -3.181   7.691  -0.516
   47    HD1  IAM   7           HD1      IAM   7  -3.596   8.085  -2.814
   48    HE1  IAM   7           HE1      IAM   7  -2.756   8.922  -5.027
   49    HE2  IAM   7           HE2      IAM   7   0.318  11.076  -3.046
   50    HD2  IAM   7           HD2      IAM   7  -0.525  10.241  -0.833
   51   1HT   IAM   7          1HT       IAM   7  -0.004  11.387  -5.353
   52   2HT   IAM   7          2HT       IAM   7  -1.489  10.862  -6.117
   53    HH   IAM   7           HH       IAM   7   1.095   9.544  -6.333
   54    HI   IAM   7           HI       IAM   7  -1.287   7.904  -5.923
   55   1HB   IAM   7          1HB       IAM   7  -3.315   9.341   0.055
   56   1HK1  IAM   7          1HK1      IAM   7   0.982   7.570  -7.895
   57   2HK1  IAM   7          2HK1      IAM   7   0.963   6.934  -6.269
   58   3HK1  IAM   7          3HK1      IAM   7  -0.170   6.332  -7.455
   59   1HK2  IAM   7          1HK2      IAM   7  -2.540   8.387  -7.717
   60   2HK2  IAM   7          2HK2      IAM   7  -1.467   9.719  -8.073
   61   3HK2  IAM   7          3HK2      IAM   7  -1.174   8.148  -8.777
   62    H    THR   8           H        THR   8  -1.836   5.819   0.184
   63    HA   THR   8           HA       THR   8  -1.856   4.856   2.817
   64    HB   THR   8           HB       THR   8  -4.212   6.227   2.222
   65    HG1  THR   8           HG1      THR   8  -3.923   3.787   3.817
   66   1HG2  THR   8          1HG2      THR   8  -4.845   3.246   2.122
   67   2HG2  THR   8          2HG2      THR   8  -5.957   4.614   1.878
   68   3HG2  THR   8          3HG2      THR   8  -4.747   4.218   0.635
   69    H    PHE   9           H        PHE   9  -2.847   2.510   2.829
   70    HA   PHE   9           HA       PHE   9  -1.403   0.922   1.285
   71   2HB   PHE   9          2HB       PHE   9  -2.761  -0.167   2.893
   72    HD1  PHE   9           HD1      PHE   9  -3.679   1.383   4.494
   73    HD2  PHE   9           HD2      PHE   9  -5.749   0.548   0.886
   74    HE1  PHE   9           HE1      PHE   9  -5.742   2.466   5.429
   75    HE2  PHE   9           HE2      PHE   9  -7.813   1.631   1.819
   76    HZ   PHE   9           HZ       PHE   9  -7.783   2.575   4.079
   77    H    LYS  10           H        LYS  10  -1.011   1.068  -0.885
   78    HA   LYS  10           HA       LYS  10  -3.259   0.642  -2.645
   79   1HB   LYS  10          1HB       LYS  10  -1.863   3.254  -2.420
   80   2HB   LYS  10          2HB       LYS  10  -2.105   2.654  -4.047
   81   1HG   LYS  10          1HG       LYS  10  -4.359   3.011  -3.970
   82   2HG   LYS  10          2HG       LYS  10  -4.507   2.288  -2.381
   83   1HD   LYS  10          1HD       LYS  10  -5.017   4.470  -1.803
   84   2HD   LYS  10          2HD       LYS  10  -3.278   4.561  -1.620
   85   1HE   LYS  10          1HE       LYS  10  -4.331   5.075  -4.380
   86   2HE   LYS  10          2HE       LYS  10  -4.720   6.286  -3.176
   87   1HZ   LYS  10          1HZ       LYS  10  -2.213   5.793  -4.414
   88    H    SER  11           H        SER  11  -2.242  -1.415  -2.936
   89    HA   SER  11           HA       SER  11  -0.561  -1.534  -5.078
   90   2HB   SER  11          2HB       SER  11   1.125  -2.447  -2.785
   91    HG   SER  11           HG       SER  11   1.892  -0.798  -5.015
   92    H    CYS  12           H        CYS  12  -0.386  -3.306  -1.902
   93    HA   CYS  12           HA       CYS  12  -2.092  -5.370  -2.910
   94   2HB   CYS  12          2HB       CYS  12  -0.512  -6.636  -3.815
  Start of MODEL    4
    1   1H    TYR   1          1H        TYR   1   5.463  -3.265   4.954
    2    HA   TYR   1           HA       TYR   1   5.644  -4.346   2.910
    3   2HB   TYR   1          2HB       TYR   1   2.762  -4.772   2.865
    4    HD1  TYR   1           HD1      TYR   1   3.564  -6.408   5.776
    5    HD2  TYR   1           HD2      TYR   1   4.623  -6.422   1.631
    6    HE1  TYR   1           HE1      TYR   1   4.328  -8.826   5.972
    7    HE2  TYR   1           HE2      TYR   1   5.385  -8.838   1.841
    8    HH   TYR   1           HH       TYR   1   5.504 -10.426   4.977
    9    H    CYS   2           H        CYS   2   3.540  -4.895   1.033
   10    HA   CYS   2           HA       CYS   2   4.043  -3.061  -0.895
   11   2HB   CYS   2          2HB       CYS   2   3.122  -5.037  -1.641
   12    H    LYS   3           H        LYS   3   1.039  -3.278   1.162
   13    HA   LYS   3           HA       LYS   3  -0.278  -1.091   0.327
   14   2HB   LYS   3          2HB       LYS   3  -1.218  -0.961   2.621
   15   2HG   LYS   3          2HG       LYS   3  -1.132  -3.855   2.469
   16   2HD   LYS   3          2HD       LYS   3  -3.040  -1.906   2.791
   17   2HE   LYS   3          2HE       LYS   3  -2.768  -1.807   0.082
   18   1HZ   LYS   3          1HZ       LYS   3  -3.449  -3.959  -0.482
   19   2HZ   LYS   3          2HZ       LYS   3  -4.578  -4.058   0.686
   20    H    PHE   4           H        PHE   4  -0.512   1.127   1.336
   21    HA   PHE   4           HA       PHE   4   0.322   3.099   1.860
   22   2HB   PHE   4          2HB       PHE   4   2.792   1.729   3.020
   23    HD1  PHE   4           HD1      PHE   4   4.094   3.268   4.115
   24    HD2  PHE   4           HD2      PHE   4  -0.098   3.914   3.959
   25    HE1  PHE   4           HE1      PHE   4   4.377   5.408   5.395
   26    HE2  PHE   4           HE2      PHE   4   0.186   6.056   5.240
   27    HZ   PHE   4           HZ       PHE   4   2.420   6.777   5.941
   28    H    GLU   5           H        GLU   5   0.721   3.702  -0.328
   29    HA   GLU   5           HA       GLU   5   3.500   3.336  -1.136
   30   1HB   GLU   5          1HB       GLU   5   2.823   3.214  -3.371
   31   2HB   GLU   5          2HB       GLU   5   1.495   2.412  -2.560
   32   1HG   GLU   5          1HG       GLU   5   0.389   4.790  -2.459
   33   2HG   GLU   5          2HG       GLU   5   1.583   5.246  -3.658
   34    H    DTR   6           H        DTR   6   1.697   5.495   0.474
   35    HA   DTR   6           HA       DTR   6   2.698   7.868  -1.001
   36   1HB   DTR   6          1HB       DTR   6   3.628   8.721   0.953
   37   2HB   DTR   6          2HB       DTR   6   2.787   7.578   1.984
   38    HD1  DTR   6           HD1      DTR   6   4.522   5.912   2.983
   39    HE1  DTR   6           HE1      DTR   6   6.692   4.612   2.231
   40    HZ2  DTR   6           HZ2      DTR   6   8.197   4.537  -0.192
   41    HH2  DTR   6           HH2      DTR   6   8.252   5.508  -2.520
   42    HZ3  DTR   6           HZ3      DTR   6   6.533   7.100  -3.215
   43    HE3  DTR   6           HE3      DTR   6   4.681   7.840  -1.719
   44    H    IAM   7           H        IAM   7   0.158   7.424  -1.562
   45    HA   IAM   7           HA       IAM   7  -1.314   9.359  -0.240
   46    HB   IAM   7           HB       IAM   7  -1.996   8.717  -2.443
   47    HD1  IAM   7           HD1      IAM   7  -4.028   9.901  -1.695
   48    HE1  IAM   7           HE1      IAM   7  -6.499   9.691  -1.304
   49    HE2  IAM   7           HE2      IAM   7  -6.059   5.503  -0.773
   50    HD2  IAM   7           HD2      IAM   7  -3.589   5.715  -1.165
   51   1HT   IAM   7          1HT       IAM   7  -8.338   8.425  -0.571
   52   2HT   IAM   7          2HT       IAM   7  -8.104   6.806   0.054
   53    HH   IAM   7           HH       IAM   7  -8.987   7.524  -2.687
   54    HI   IAM   7           HI       IAM   7  -7.629   5.023  -2.040
   55   1HB   IAM   7          1HB       IAM   7  -1.798   7.009  -2.105
   56   1HK1  IAM   7          1HK1      IAM   7 -10.065   5.515  -3.764
   57   2HK1  IAM   7          2HK1      IAM   7  -8.409   5.575  -4.322
   58   3HK1  IAM   7          3HK1      IAM   7  -9.093   4.064  -3.773
   59   1HK2  IAM   7          1HK2      IAM   7  -9.949   3.866  -1.586
   60   2HK2  IAM   7          2HK2      IAM   7  -9.049   4.573  -0.268
   61   3HK2  IAM   7          3HK2      IAM   7 -10.385   5.446  -0.981
   62    H    THR   8           H        THR   8  -1.900   5.764  -0.194
   63    HA   THR   8           HA       THR   8  -2.138   5.595   2.584
   64    HB   THR   8           HB       THR   8  -4.322   6.950   1.437
   65    HG1  THR   8           HG1      THR   8  -4.263   5.186   3.776
   66   1HG2  THR   8          1HG2      THR   8  -5.291   4.221   2.365
   67   2HG2  THR   8          2HG2      THR   8  -6.204   5.494   1.519
   68   3HG2  THR   8          3HG2      THR   8  -5.002   4.525   0.635
   69    H    PHE   9           H        PHE   9  -3.637   3.484   3.086
   70    HA   PHE   9           HA       PHE   9  -2.265   1.367   2.145
   71   2HB   PHE   9          2HB       PHE   9  -4.231   0.075   2.964
   72    HD1  PHE   9           HD1      PHE   9  -2.528   0.178   4.801
   73    HD2  PHE   9           HD2      PHE   9  -5.535   3.137   4.346
   74    HE1  PHE   9           HE1      PHE   9  -2.152   0.923   7.169
   75    HE2  PHE   9           HE2      PHE   9  -5.160   3.882   6.715
   76    HZ   PHE   9           HZ       PHE   9  -3.473   2.766   8.097
   77    H    LYS  10           H        LYS  10  -1.802   1.179  -0.052
   78    HA   LYS  10           HA       LYS  10  -3.896   0.124  -1.664
   79   1HB   LYS  10          1HB       LYS  10  -4.087   1.781  -3.321
   80   2HB   LYS  10          2HB       LYS  10  -4.262   2.633  -1.800
   81   1HG   LYS  10          1HG       LYS  10  -1.674   3.033  -1.961
   82   2HG   LYS  10          2HG       LYS  10  -1.844   2.563  -3.640
   83   1HD   LYS  10          1HD       LYS  10  -3.906   4.510  -2.840
   84   2HD   LYS  10          2HD       LYS  10  -2.290   5.131  -2.568
   85   1HE   LYS  10          1HE       LYS  10  -2.996   3.789  -5.203
   86   2HE   LYS  10          2HE       LYS  10  -3.396   5.473  -4.928
   87   1HZ   LYS  10          1HZ       LYS  10  -1.113   6.007  -4.663
   88    H    SER  11           H        SER  11  -2.720  -1.688  -2.125
   89    HA   SER  11           HA       SER  11  -0.666  -1.461  -3.983
   90   2HB   SER  11          2HB       SER  11   0.405  -2.585  -1.388
   91    HG   SER  11           HG       SER  11   1.497  -1.459  -3.806
   92    H    CYS  12           H        CYS  12   0.575  -3.866  -3.949
   93    HA   CYS  12           HA       CYS  12   0.162  -5.945  -4.581
   94   2HB   CYS  12          2HB       CYS  12   0.530  -6.898  -2.611
  Start of MODEL    5
    1   1H    TYR   1          1H        TYR   1   1.295  -7.174  -4.593
    2    HA   TYR   1           HA       TYR   1   0.185  -6.273  -2.763
    3   2HB   TYR   1          2HB       TYR   1   1.149  -8.490  -1.120
    4    HD1  TYR   1           HD1      TYR   1  -0.911  -8.339   0.064
    5    HD2  TYR   1           HD2      TYR   1  -0.927  -8.937  -4.173
    6    HE1  TYR   1           HE1      TYR   1  -3.403  -8.836   0.135
    7    HE2  TYR   1           HE2      TYR   1  -3.419  -9.432  -4.087
    8    HH   TYR   1           HH       TYR   1  -5.312  -8.887  -2.631
    9    H    CYS   2           H        CYS   2   0.709  -4.518  -1.548
   10    HA   CYS   2           HA       CYS   2   2.091  -4.799   0.828
   11   2HB   CYS   2          2HB       CYS   2   4.220  -4.773   0.196
   12    H    LYS   3           H        LYS   3   1.216  -3.167   2.075
   13    HA   LYS   3           HA       LYS   3  -0.267  -1.109   0.729
   14   2HB   LYS   3          2HB       LYS   3  -1.006  -0.522   3.002
   15   2HG   LYS   3          2HG       LYS   3  -2.015  -2.768   3.586
   16   2HD   LYS   3          2HD       LYS   3  -2.082  -2.407   0.573
   17   2HE   LYS   3          2HE       LYS   3  -4.624  -2.610   1.211
   18   1HZ   LYS   3          1HZ       LYS   3  -3.293  -5.127   1.794
   19   2HZ   LYS   3          2HZ       LYS   3  -4.413  -4.796   0.657
   20    H    PHE   4           H        PHE   4  -0.001   1.114   2.361
   21    HA   PHE   4           HA       PHE   4   1.187   2.965   2.516
   22   2HB   PHE   4          2HB       PHE   4   3.751   2.362   3.158
   23    HD1  PHE   4           HD1      PHE   4   2.927   0.089   5.437
   24    HD2  PHE   4           HD2      PHE   4   1.707   4.002   4.334
   25    HE1  PHE   4           HE1      PHE   4   2.125   0.500   7.778
   26    HE2  PHE   4           HE2      PHE   4   0.904   4.412   6.677
   27    HZ   PHE   4           HZ       PHE   4   1.123   2.655   8.370
   28    H    GLU   5           H        GLU   5   0.925   3.453   0.219
   29    HA   GLU   5           HA       GLU   5   3.349   2.910  -1.306
   30   1HB   GLU   5          1HB       GLU   5   0.764   3.905  -2.529
   31   2HB   GLU   5          2HB       GLU   5   2.058   3.001  -3.290
   32   1HG   GLU   5          1HG       GLU   5   1.453   1.079  -1.635
   33   2HG   GLU   5          2HG       GLU   5  -0.014   1.980  -1.309
   34    H    DTR   6           H        DTR   6   1.607   5.321   0.417
   35    HA   DTR   6           HA       DTR   6   3.090   7.477  -0.992
   36   1HB   DTR   6          1HB       DTR   6   3.832   8.231   0.988
   37   2HB   DTR   6          2HB       DTR   6   2.382   7.759   1.853
   38    HD1  DTR   6           HD1      DTR   6   2.958   5.964   3.647
   39    HE1  DTR   6           HE1      DTR   6   4.597   3.921   3.961
   40    HZ2  DTR   6           HZ2      DTR   6   6.606   2.741   2.314
   41    HH2  DTR   6           HH2      DTR   6   7.704   2.975   0.055
   42    HZ3  DTR   6           HZ3      DTR   6   6.996   4.756  -1.462
   43    HE3  DTR   6           HE3      DTR   6   5.206   6.394  -0.893
   44    H    IAM   7           H        IAM   7   0.394   6.557  -1.708
   45    HA   IAM   7           HA       IAM   7  -1.041   8.972  -1.208
   46    HB   IAM   7           HB       IAM   7  -1.232   7.914  -3.385
   47    HD1  IAM   7           HD1      IAM   7  -3.104   9.428  -3.612
   48    HE1  IAM   7           HE1      IAM   7  -5.594   9.662  -3.820
   49    HE2  IAM   7           HE2      IAM   7  -6.102   5.864  -1.997
   50    HD2  IAM   7           HD2      IAM   7  -3.612   5.631  -1.790
   51   1HT   IAM   7          1HT       IAM   7  -7.738   8.761  -3.666
   52   2HT   IAM   7          2HT       IAM   7  -7.939   8.064  -2.074
   53    HH   IAM   7           HH       IAM   7  -8.979   6.328  -3.334
   54    HI   IAM   7           HI       IAM   7  -6.331   5.759  -4.361
   55   1HB   IAM   7          1HB       IAM   7  -1.440   6.324  -2.681
   56   1HK1  IAM   7          1HK1      IAM   7  -8.215   7.086  -6.322
   57   2HK1  IAM   7          2HK1      IAM   7  -6.736   7.793  -5.710
   58   3HK1  IAM   7          3HK1      IAM   7  -6.671   6.368  -6.723
   59   1HK2  IAM   7          1HK2      IAM   7  -7.294   3.896  -5.224
   60   2HK2  IAM   7          2HK2      IAM   7  -8.677   4.376  -4.273
   61   3HK2  IAM   7          3HK2      IAM   7  -8.596   4.795  -5.966
   62    H    THR   8           H        THR   8  -1.637   5.452  -0.511
   63    HA   THR   8           HA       THR   8  -2.621   5.933   2.064
   64    HB   THR   8           HB       THR   8  -4.455   6.706   0.067
   65    HG1  THR   8           HG1      THR   8  -4.947   5.612   2.744
   66   1HG2  THR   8          1HG2      THR   8  -4.767   4.071  -0.145
   67   2HG2  THR   8          2HG2      THR   8  -5.570   4.238   1.436
   68   3HG2  THR   8          3HG2      THR   8  -6.204   5.109   0.019
   69    H    PHE   9           H        PHE   9  -4.128   3.847   2.684
   70    HA   PHE   9           HA       PHE   9  -2.346   1.697   2.350
   71   2HB   PHE   9          2HB       PHE   9  -5.218   1.228   3.121
   72    HD1  PHE   9           HD1      PHE   9  -4.830  -1.041   3.609
   73    HD2  PHE   9           HD2      PHE   9  -2.279   1.913   5.274
   74    HE1  PHE   9           HE1      PHE   9  -3.788  -2.778   5.091
   75    HE2  PHE   9           HE2      PHE   9  -1.236   0.176   6.757
   76    HZ   PHE   9           HZ       PHE   9  -2.004  -2.148   6.649
   77    H    LYS  10           H        LYS  10  -2.109   1.206   0.112
   78    HA   LYS  10           HA       LYS  10  -4.394  -0.262  -0.951
   79   1HB   LYS  10          1HB       LYS  10  -4.362   0.806  -3.051
   80   2HB   LYS  10          2HB       LYS  10  -4.379   2.099  -1.868
   81   1HG   LYS  10          1HG       LYS  10  -1.860   2.264  -2.074
   82   2HG   LYS  10          2HG       LYS  10  -1.911   1.042  -3.330
   83   1HD   LYS  10          1HD       LYS  10  -3.489   2.542  -4.642
   84   2HD   LYS  10          2HD       LYS  10  -3.266   3.779  -3.422
   85   1HE   LYS  10          1HE       LYS  10  -1.750   3.814  -5.580
   86   2HE   LYS  10          2HE       LYS  10  -1.030   4.181  -4.026
   87   1HZ   LYS  10          1HZ       LYS  10   0.367   2.488  -4.460
   88    H    SER  11           H        SER  11  -3.793  -1.962  -2.429
   89    HA   SER  11           HA       SER  11  -1.320  -3.089  -1.730
   90   2HB   SER  11          2HB       SER  11  -3.082  -4.619  -2.159
   91    HG   SER  11           HG       SER  11  -4.574  -3.557  -3.408
   92    H    CYS  12           H        CYS  12   0.642  -3.143  -2.856
   93    HA   CYS  12           HA       CYS  12   1.369  -1.159  -4.500
   94   2HB   CYS  12          2HB       CYS  12   3.188  -2.693  -5.317
  Start of MODEL    6
    1   1H    TYR   1          1H        TYR   1   0.226  -6.238  -1.644
    2    HA   TYR   1           HA       TYR   1   1.119  -6.883   1.086
    3   2HB   TYR   1          2HB       TYR   1   3.179  -6.943  -0.987
    4    HD1  TYR   1           HD1      TYR   1   3.358  -7.601   1.805
    5    HD2  TYR   1           HD2      TYR   1   2.124 -10.094  -1.445
    6    HE1  TYR   1           HE1      TYR   1   4.051  -9.665   3.117
    7    HE2  TYR   1           HE2      TYR   1   2.820 -12.150  -0.122
    8    HH   TYR   1           HH       TYR   1   3.275 -12.869   1.977
    9    H    CYS   2           H        CYS   2   1.625  -4.814  -1.832
   10    HA   CYS   2           HA       CYS   2   3.681  -3.284  -0.991
   11   2HB   CYS   2          2HB       CYS   2   2.119  -1.407  -2.198
   12    H    LYS   3           H        LYS   3   0.420  -1.756  -0.911
   13    HA   LYS   3           HA       LYS   3  -0.556  -0.437   0.565
   14   2HB   LYS   3          2HB       LYS   3  -0.308  -1.162   3.029
   15   2HG   LYS   3          2HG       LYS   3  -1.634  -2.395   0.739
   16   2HD   LYS   3          2HD       LYS   3  -0.177  -4.335   1.887
   17   2HE   LYS   3          2HE       LYS   3  -2.262  -3.624   3.893
   18   1HZ   LYS   3          1HZ       LYS   3  -1.722  -6.475   3.267
   19   2HZ   LYS   3          2HZ       LYS   3  -2.702  -5.912   4.439
   20    H    PHE   4           H        PHE   4  -0.193   1.243   2.343
   21    HA   PHE   4           HA       PHE   4   0.902   3.137   2.764
   22   2HB   PHE   4          2HB       PHE   4   1.685   1.816   4.634
   23    HD1  PHE   4           HD1      PHE   4   1.211  -0.575   4.186
   24    HD2  PHE   4           HD2      PHE   4   4.871   1.223   3.012
   25    HE1  PHE   4           HE1      PHE   4   2.241  -2.848   3.919
   26    HE2  PHE   4           HE2      PHE   4   5.903  -1.049   2.743
   27    HZ   PHE   4           HZ       PHE   4   4.576  -3.058   3.200
   28    H    GLU   5           H        GLU   5   1.073   3.622   0.371
   29    HA   GLU   5           HA       GLU   5   3.826   3.364  -0.535
   30   1HB   GLU   5          1HB       GLU   5   1.556   4.288  -2.306
   31   2HB   GLU   5          2HB       GLU   5   3.036   3.462  -2.756
   32   1HG   GLU   5          1HG       GLU   5   2.052   1.507  -1.224
   33   2HG   GLU   5          2HG       GLU   5   0.526   2.313  -1.518
   34    H    DTR   6           H        DTR   6   1.552   5.556   0.826
   35    HA   DTR   6           HA       DTR   6   3.136   7.886  -0.121
   36   1HB   DTR   6          1HB       DTR   6   3.414   8.558   2.002
   37   2HB   DTR   6          2HB       DTR   6   1.860   7.944   2.530
   38    HD1  DTR   6           HD1      DTR   6   2.201   6.085   4.321
   39    HE1  DTR   6           HE1      DTR   6   3.892   4.133   4.863
   40    HZ2  DTR   6           HZ2      DTR   6   6.267   3.181   3.598
   41    HH2  DTR   6           HH2      DTR   6   7.768   3.619   1.618
   42    HZ3  DTR   6           HZ3      DTR   6   7.245   5.440   0.074
   43    HE3  DTR   6           HE3      DTR   6   5.262   6.925   0.348
   44    H    IAM   7           H        IAM   7   0.681   6.778  -1.362
   45    HA   IAM   7           HA       IAM   7  -0.988   9.079  -1.098
   46    HB   IAM   7           HB       IAM   7  -0.804   8.153  -3.298
   47    HD1  IAM   7           HD1      IAM   7  -2.873   5.321  -2.338
   48    HE1  IAM   7           HE1      IAM   7  -5.313   5.127  -2.895
   49    HE2  IAM   7           HE2      IAM   7  -5.355   9.186  -4.130
   50    HD2  IAM   7           HD2      IAM   7  -2.915   9.381  -3.571
   51   1HT   IAM   7          1HT       IAM   7  -7.427   7.984  -3.778
   52   2HT   IAM   7          2HT       IAM   7  -7.425   6.326  -3.221
   53    HH   IAM   7           HH       IAM   7  -7.599   7.143  -5.971
   54    HI   IAM   7           HI       IAM   7  -5.898   4.887  -4.918
   55   1HB   IAM   7          1HB       IAM   7  -0.808   6.505  -2.704
   56   1HK1  IAM   7          1HK1      IAM   7  -6.454   5.730  -7.768
   57   2HK1  IAM   7          2HK1      IAM   7  -4.996   6.099  -6.877
   58   3HK1  IAM   7          3HK1      IAM   7  -5.375   4.442  -7.282
   59   1HK2  IAM   7          1HK2      IAM   7  -7.403   3.481  -6.575
   60   2HK2  IAM   7          2HK2      IAM   7  -7.906   3.747  -4.922
   61   3HK2  IAM   7          3HK2      IAM   7  -8.577   4.723  -6.207
   62    H    THR   8           H        THR   8  -1.492   5.503  -0.633
   63    HA   THR   8           HA       THR   8  -3.000   5.886   1.725
   64    HB   THR   8           HB       THR   8  -4.468   6.570  -0.496
   65    HG1  THR   8           HG1      THR   8  -5.411   4.942   1.750
   66   1HG2  THR   8          1HG2      THR   8  -5.139   3.651   0.141
   67   2HG2  THR   8          2HG2      THR   8  -5.999   4.718  -0.995
   68   3HG2  THR   8          3HG2      THR   8  -4.344   4.176  -1.364
   69    H    PHE   9           H        PHE   9  -4.026   3.762   2.446
   70    HA   PHE   9           HA       PHE   9  -2.060   1.777   2.206
   71   2HB   PHE   9          2HB       PHE   9  -3.582   0.582   3.707
   72    HD1  PHE   9           HD1      PHE   9  -1.757   2.269   4.751
   73    HD2  PHE   9           HD2      PHE   9  -5.908   3.061   4.369
   74    HE1  PHE   9           HE1      PHE   9  -1.605   3.960   6.601
   75    HE2  PHE   9           HE2      PHE   9  -5.756   4.753   6.217
   76    HZ   PHE   9           HZ       PHE   9  -3.606   5.182   7.312
   77    H    LYS  10           H        LYS  10  -2.006   1.630  -0.231
   78    HA   LYS  10           HA       LYS  10  -4.181  -0.093  -1.196
   79   1HB   LYS  10          1HB       LYS  10  -3.957   0.822  -3.318
   80   2HB   LYS  10          2HB       LYS  10  -3.760   2.213  -2.271
   81   1HG   LYS  10          1HG       LYS  10  -1.201   1.723  -2.389
   82   2HG   LYS  10          2HG       LYS  10  -1.586   0.649  -3.722
   83   1HD   LYS  10          1HD       LYS  10  -2.680   2.536  -4.936
   84   2HD   LYS  10          2HD       LYS  10  -2.327   3.613  -3.599
   85   1HE   LYS  10          1HE       LYS  10  -0.685   3.312  -5.769
   86   2HE   LYS  10          2HE       LYS  10  -0.122   3.847  -4.200
   87   1HZ   LYS  10          1HZ       LYS  10  -0.031   1.188  -3.887
   88    H    SER  11           H        SER  11  -3.701  -2.187  -1.598
   89    HA   SER  11           HA       SER  11  -1.035  -3.033  -1.144
   90   2HB   SER  11          2HB       SER  11  -2.865  -4.424  -0.359
   91    HG   SER  11           HG       SER  11  -4.599  -4.202  -1.679
   92    H    CYS  12           H        CYS  12  -0.051  -4.740  -2.780
   93    HA   CYS  12           HA       CYS  12  -0.065  -3.420  -5.365
   94   2HB   CYS  12          2HB       CYS  12   1.841  -5.449  -5.417
  Start of MODEL    7
    1   1H    TYR   1          1H        TYR   1   0.839  -6.081   1.827
    2    HA   TYR   1           HA       TYR   1   3.534  -6.987   2.571
    3   2HB   TYR   1          2HB       TYR   1   3.372  -6.290  -0.180
    4    HD1  TYR   1           HD1      TYR   1   2.242  -9.120   2.016
    5    HD2  TYR   1           HD2      TYR   1   4.550  -7.901  -1.375
    6    HE1  TYR   1           HE1      TYR   1   3.133 -11.487   1.760
    7    HE2  TYR   1           HE2      TYR   1   5.433 -10.273  -1.618
    8    HH   TYR   1           HH       TYR   1   4.971 -12.626   0.831
    9    H    CYS   2           H        CYS   2   1.980  -4.442   0.481
   10    HA   CYS   2           HA       CYS   2   4.184  -2.690   1.212
   11   2HB   CYS   2          2HB       CYS   2   3.976  -2.682  -1.086
   12    H    LYS   3           H        LYS   3   0.558  -2.615   0.818
   13    HA   LYS   3           HA       LYS   3  -0.951  -1.229   1.707
   14   2HB   LYS   3          2HB       LYS   3  -0.803  -1.327   4.318
   15   2HG   LYS   3          2HG       LYS   3  -2.283  -2.745   2.869
   16   2HD   LYS   3          2HD       LYS   3  -0.989  -5.211   2.809
   17   2HE   LYS   3          2HE       LYS   3  -0.515  -4.150   0.270
   18   1HZ   LYS   3          1HZ       LYS   3  -1.846  -6.089   0.631
   19   2HZ   LYS   3          2HZ       LYS   3  -2.984  -5.278   1.467
   20    H    PHE   4           H        PHE   4   1.010   0.313   0.549
   21    HA   PHE   4           HA       PHE   4   0.637   2.765   1.603
   22   2HB   PHE   4          2HB       PHE   4   3.395   2.517   2.416
   23    HD1  PHE   4           HD1      PHE   4   1.990   4.813   2.707
   24    HD2  PHE   4           HD2      PHE   4   1.730   1.417   5.237
   25    HE1  PHE   4           HE1      PHE   4   1.147   6.266   4.571
   26    HE2  PHE   4           HE2      PHE   4   0.885   2.869   7.101
   27    HZ   PHE   4           HZ       PHE   4   0.604   5.277   6.746
   28    H    GLU   5           H        GLU   5   0.668   3.397  -0.560
   29    HA   GLU   5           HA       GLU   5   3.257   3.077  -1.868
   30   1HB   GLU   5          1HB       GLU   5   2.183   2.844  -3.952
   31   2HB   GLU   5          2HB       GLU   5   1.146   1.936  -2.872
   32   1HG   GLU   5          1HG       GLU   5  -0.359   3.921  -2.643
   33   2HG   GLU   5          2HG       GLU   5   0.680   4.835  -3.718
   34    H    DTR   6           H        DTR   6   1.879   5.224   0.003
   35    HA   DTR   6           HA       DTR   6   2.242   7.560  -1.790
   36   1HB   DTR   6          1HB       DTR   6   3.770   8.495  -0.383
   37   2HB   DTR   6          2HB       DTR   6   3.211   7.607   1.020
   38    HD1  DTR   6           HD1      DTR   6   4.982   5.867   1.801
   39    HE1  DTR   6           HE1      DTR   6   6.869   4.346   0.757
   40    HZ2  DTR   6           HZ2      DTR   6   7.800   3.920  -1.906
   41    HH2  DTR   6           HH2      DTR   6   7.390   4.643  -4.288
   42    HZ3  DTR   6           HZ3      DTR   6   5.636   6.274  -4.779
   43    HE3  DTR   6           HE3      DTR   6   4.195   7.291  -3.017
   44    H    IAM   7           H        IAM   7  -0.289   7.187  -1.621
   45    HA   IAM   7           HA       IAM   7  -1.312   8.984   0.273
   46    HB   IAM   7           HB       IAM   7  -2.402   8.640  -1.883
   47    HD1  IAM   7           HD1      IAM   7  -3.821   9.974  -0.109
   48    HE1  IAM   7           HE1      IAM   7  -6.165  10.088   0.786
   49    HE2  IAM   7           HE2      IAM   7  -6.708   5.976  -0.113
   50    HD2  IAM   7           HD2      IAM   7  -4.365   5.863  -1.008
   51   1HT   IAM   7          1HT       IAM   7  -8.200   9.101   1.281
   52   2HT   IAM   7          2HT       IAM   7  -8.105   7.417   1.744
   53    HH   IAM   7           HH       IAM   7  -9.301   8.488  -0.778
   54    HI   IAM   7           HI       IAM   7  -8.676   5.698   0.127
   55   1HB   IAM   7          1HB       IAM   7  -2.410   6.899  -1.683
   56   1HK1  IAM   7          1HK1      IAM   7 -10.293   6.686  -2.231
   57   2HK1  IAM   7          2HK1      IAM   7  -8.620   6.186  -2.299
   58   3HK1  IAM   7          3HK1      IAM   7  -9.866   5.020  -1.921
   59   1HK2  IAM   7          1HK2      IAM   7 -10.592   6.143   1.470
   60   2HK2  IAM   7          2HK2      IAM   7 -11.418   6.934   0.150
   61   3HK2  IAM   7          3HK2      IAM   7 -11.167   5.206   0.112
   62    H    THR   8           H        THR   8  -1.896   5.409  -0.116
   63    HA   THR   8           HA       THR   8  -1.586   4.847   2.605
   64    HB   THR   8           HB       THR   8  -3.984   6.224   2.086
   65    HG1  THR   8           HG1      THR   8  -3.035   4.268   4.046
   66   1HG2  THR   8          1HG2      THR   8  -4.736   3.382   2.820
   67   2HG2  THR   8          2HG2      THR   8  -5.776   4.694   2.219
   68   3HG2  THR   8          3HG2      THR   8  -4.687   3.840   1.099
   69    H    PHE   9           H        PHE   9  -2.971   2.615   3.045
   70    HA   PHE   9           HA       PHE   9  -1.719   0.731   1.538
   71   2HB   PHE   9          2HB       PHE   9  -4.232   0.936   3.231
   72    HD1  PHE   9           HD1      PHE   9  -2.720  -1.348   0.774
   73    HD2  PHE   9           HD2      PHE   9  -5.724  -0.870   3.733
   74    HE1  PHE   9           HE1      PHE   9  -3.839  -3.449  -0.023
   75    HE2  PHE   9           HE2      PHE   9  -6.844  -2.971   2.936
   76    HZ   PHE   9           HZ       PHE   9  -5.887  -4.235   1.068
   77    H    LYS  10           H        LYS  10  -1.789   1.125  -0.725
   78    HA   LYS  10           HA       LYS  10  -4.006  -0.046  -2.031
   79   1HB   LYS  10          1HB       LYS  10  -4.591   2.009  -3.390
   80   2HB   LYS  10          2HB       LYS  10  -5.183   1.974  -1.744
   81   1HG   LYS  10          1HG       LYS  10  -3.822   3.709  -1.063
   82   2HG   LYS  10          2HG       LYS  10  -2.482   3.196  -2.069
   83   1HD   LYS  10          1HD       LYS  10  -5.013   4.500  -3.170
   84   2HD   LYS  10          2HD       LYS  10  -3.558   5.392  -2.776
   85   1HE   LYS  10          1HE       LYS  10  -3.299   2.992  -4.590
   86   2HE   LYS  10          2HE       LYS  10  -3.997   4.455  -5.255
   87   1HZ   LYS  10          1HZ       LYS  10  -1.657   4.599  -5.573
   88    H    SER  11           H        SER  11  -2.250  -1.394  -2.718
   89    HA   SER  11           HA       SER  11  -1.119  -0.494  -5.116
   90   2HB   SER  11          2HB       SER  11   1.236  -1.251  -3.636
   91    HG   SER  11           HG       SER  11   1.998   0.322  -4.866
   92    H    CYS  12           H        CYS  12  -0.799  -2.767  -2.313
   93    HA   CYS  12           HA       CYS  12  -1.281  -4.964  -4.093
   94   2HB   CYS  12          2HB       CYS  12   1.136  -4.701  -4.339
  Start of MODEL    8
    1   1H    TYR   1          1H        TYR   1   2.114  -7.618  -2.070
    2    HA   TYR   1           HA       TYR   1   0.230  -6.185  -1.321
    3   2HB   TYR   1          2HB       TYR   1  -0.435  -7.757   0.500
    4    HD1  TYR   1           HD1      TYR   1   0.992  -9.727   0.799
    5    HD2  TYR   1           HD2      TYR   1   2.026  -5.968   2.562
    6    HE1  TYR   1           HE1      TYR   1   2.680 -10.888   2.304
    7    HE2  TYR   1           HE2      TYR   1   3.710  -7.143   4.060
    8    HH   TYR   1           HH       TYR   1   4.201 -10.655   3.812
    9    H    CYS   2           H        CYS   2   0.899  -4.079  -1.196
   10    HA   CYS   2           HA       CYS   2   3.687  -3.699  -0.447
   11   2HB   CYS   2          2HB       CYS   2   3.334  -1.442  -1.553
   12    H    LYS   3           H        LYS   3   0.491  -1.961  -0.181
   13    HA   LYS   3           HA       LYS   3  -0.409  -0.764   1.441
   14   2HB   LYS   3          2HB       LYS   3   0.447  -3.069   2.660
   15   2HG   LYS   3          2HG       LYS   3   2.403  -1.498   3.530
   16   2HD   LYS   3          2HD       LYS   3   0.522   0.195   4.303
   17   2HE   LYS   3          2HE       LYS   3  -0.053  -2.102   5.950
   18   1HZ   LYS   3          1HZ       LYS   3   0.048  -0.233   7.958
   19   2HZ   LYS   3          2HZ       LYS   3   1.005  -1.545   7.842
   20    H    PHE   4           H        PHE   4  -0.141   1.292   2.312
   21    HA   PHE   4           HA       PHE   4   0.859   3.228   2.649
   22   2HB   PHE   4          2HB       PHE   4   3.407   2.674   3.640
   23    HD1  PHE   4           HD1      PHE   4   3.670   2.947   6.045
   24    HD2  PHE   4           HD2      PHE   4  -0.180   2.516   4.313
   25    HE1  PHE   4           HE1      PHE   4   2.621   3.770   8.172
   26    HE2  PHE   4           HE2      PHE   4  -1.229   3.338   6.441
   27    HZ   PHE   4           HZ       PHE   4   0.183   3.956   8.343
   28    H    GLU   5           H        GLU   5   0.972   3.698   0.347
   29    HA   GLU   5           HA       GLU   5   3.632   3.281  -0.758
   30   1HB   GLU   5          1HB       GLU   5   1.268   4.208  -2.398
   31   2HB   GLU   5          2HB       GLU   5   2.678   3.306  -2.916
   32   1HG   GLU   5          1HG       GLU   5   1.830   1.389  -1.387
   33   2HG   GLU   5          2HG       GLU   5   0.327   2.283  -1.272
   34    H    DTR   6           H        DTR   6   1.571   5.608   0.692
   35    HA   DTR   6           HA       DTR   6   3.120   7.840  -0.517
   36   1HB   DTR   6          1HB       DTR   6   3.658   8.586   1.530
   37   2HB   DTR   6          2HB       DTR   6   2.157   8.047   2.256
   38    HD1  DTR   6           HD1      DTR   6   2.627   6.232   4.062
   39    HE1  DTR   6           HE1      DTR   6   4.314   4.251   4.499
   40    HZ2  DTR   6           HZ2      DTR   6   6.519   3.187   3.032
   41    HH2  DTR   6           HH2      DTR   6   7.818   3.516   0.896
   42    HZ3  DTR   6           HZ3      DTR   6   7.184   5.297  -0.653
   43    HE3  DTR   6           HE3      DTR   6   5.279   6.849  -0.230
   44    H    IAM   7           H        IAM   7   0.506   6.772  -1.425
   45    HA   IAM   7           HA       IAM   7  -1.072   9.132  -0.977
   46    HB   IAM   7           HB       IAM   7  -1.077   8.305  -3.223
   47    HD1  IAM   7           HD1      IAM   7  -3.068   5.412  -2.485
   48    HE1  IAM   7           HE1      IAM   7  -5.549   5.272  -2.848
   49    HE2  IAM   7           HE2      IAM   7  -5.705   9.481  -3.373
   50    HD2  IAM   7           HD2      IAM   7  -3.226   9.618  -3.008
   51   1HT   IAM   7          1HT       IAM   7  -7.706   8.263  -3.287
   52   2HT   IAM   7          2HT       IAM   7  -7.716   6.652  -2.607
   53    HH   IAM   7           HH       IAM   7  -7.665   7.342  -5.503
   54    HI   IAM   7           HI       IAM   7  -6.839   4.773  -4.367
   55   1HB   IAM   7          1HB       IAM   7  -1.061   6.632  -2.705
   56   1HK1  IAM   7          1HK1      IAM   7  -8.426   5.375  -6.871
   57   2HK1  IAM   7          2HK1      IAM   7  -6.684   5.269  -6.787
   58   3HK1  IAM   7          3HK1      IAM   7  -7.661   3.848  -6.498
   59   1HK2  IAM   7          1HK2      IAM   7  -9.169   3.748  -4.632
   60   2HK2  IAM   7          2HK2      IAM   7  -8.900   4.718  -3.203
   61   3HK2  IAM   7          3HK2      IAM   7  -9.776   5.385  -4.560
   62    H    THR   8           H        THR   8  -1.616   5.545  -0.660
   63    HA   THR   8           HA       THR   8  -2.899   5.823   1.841
   64    HB   THR   8           HB       THR   8  -4.537   6.661  -0.204
   65    HG1  THR   8           HG1      THR   8  -5.321   4.941   2.033
   66   1HG2  THR   8          1HG2      THR   8  -4.522   4.265  -1.154
   67   2HG2  THR   8          2HG2      THR   8  -5.297   3.755   0.365
   68   3HG2  THR   8          3HG2      THR   8  -6.129   4.896  -0.719
   69    H    PHE   9           H        PHE   9  -3.919   3.681   2.527
   70    HA   PHE   9           HA       PHE   9  -2.036   1.681   2.088
   71   2HB   PHE   9          2HB       PHE   9  -4.851   1.937   3.239
   72    HD1  PHE   9           HD1      PHE   9  -2.179  -0.633   3.650
   73    HD2  PHE   9           HD2      PHE   9  -6.273   0.149   2.853
   74    HE1  PHE   9           HE1      PHE   9  -2.661  -3.095   3.711
   75    HE2  PHE   9           HE2      PHE   9  -6.755  -2.313   2.914
   76    HZ   PHE   9           HZ       PHE   9  -4.944  -3.906   3.342
   77    H    LYS  10           H        LYS  10  -1.918   1.564  -0.301
   78    HA   LYS  10           HA       LYS  10  -4.156   0.002  -1.393
   79   1HB   LYS  10          1HB       LYS  10  -3.621   0.923  -3.571
   80   2HB   LYS  10          2HB       LYS  10  -3.937   2.216  -2.432
   81   1HG   LYS  10          1HG       LYS  10  -1.479   2.527  -2.094
   82   2HG   LYS  10          2HG       LYS  10  -1.156   1.222  -3.219
   83   1HD   LYS  10          1HD       LYS  10  -2.737   2.715  -4.826
   84   2HD   LYS  10          2HD       LYS  10  -2.183   3.999  -3.772
   85   1HE   LYS  10          1HE       LYS  10  -0.467   2.136  -5.468
   86   2HE   LYS  10          2HE       LYS  10  -0.631   3.872  -5.634
   87   1HZ   LYS  10          1HZ       LYS  10   0.966   4.159  -4.095
   88    H    SER  11           H        SER  11  -3.713  -2.099  -1.769
   89    HA   SER  11           HA       SER  11  -1.049  -2.993  -1.444
   90   2HB   SER  11          2HB       SER  11  -2.928  -4.338  -0.629
   91    HG   SER  11           HG       SER  11  -4.512  -3.816  -2.252
   92    H    CYS  12           H        CYS  12  -0.103  -4.631  -3.136
   93    HA   CYS  12           HA       CYS  12  -0.377  -3.356  -5.747
   94   2HB   CYS  12          2HB       CYS  12   1.807  -4.564  -6.209
  Start of MODEL    9
    1   1H    TYR   1          1H        TYR   1   6.024  -2.499   1.083
    2    HA   TYR   1           HA       TYR   1   5.381  -0.007  -0.318
    3   2HB   TYR   1          2HB       TYR   1   7.262  -1.438  -1.146
    4    HD1  TYR   1           HD1      TYR   1   7.929  -3.402   0.092
    5    HD2  TYR   1           HD2      TYR   1   4.518  -3.520  -2.489
    6    HE1  TYR   1           HE1      TYR   1   7.896  -5.941   0.239
    7    HE2  TYR   1           HE2      TYR   1   4.496  -6.057  -2.332
    8    HH   TYR   1           HH       TYR   1   5.285  -7.762  -0.643
    9    H    CYS   2           H        CYS   2   4.241  -3.385   0.256
   10    HA   CYS   2           HA       CYS   2   2.140  -3.501  -1.426
   11   2HB   CYS   2          2HB       CYS   2   1.276  -4.538   1.100
   12    H    LYS   3           H        LYS   3   2.424  -1.771   1.723
   13    HA   LYS   3           HA       LYS   3  -0.061  -0.371   1.039
   14   2HB   LYS   3          2HB       LYS   3  -0.226  -2.182   2.898
   15   2HG   LYS   3          2HG       LYS   3   0.258  -1.121   5.166
   16   2HD   LYS   3          2HD       LYS   3   1.976  -2.568   3.445
   17   2HE   LYS   3          2HE       LYS   3   3.169   0.017   4.248
   18   1HZ   LYS   3          1HZ       LYS   3   4.015  -2.053   5.775
   19   2HZ   LYS   3          2HZ       LYS   3   5.084  -2.118   4.549
   20    H    PHE   4           H        PHE   4  -0.189   1.830   1.990
   21    HA   PHE   4           HA       PHE   4   0.662   3.840   2.289
   22   2HB   PHE   4          2HB       PHE   4   2.999   2.335   3.605
   23    HD1  PHE   4           HD1      PHE   4   0.620   5.019   4.624
   24    HD2  PHE   4           HD2      PHE   4   4.660   3.912   3.946
   25    HE1  PHE   4           HE1      PHE   4   1.379   7.236   5.524
   26    HE2  PHE   4           HE2      PHE   4   5.418   6.129   4.846
   27    HZ   PHE   4           HZ       PHE   4   3.769   7.765   5.623
   28    H    GLU   5           H        GLU   5   1.052   4.141  -0.004
   29    HA   GLU   5           HA       GLU   5   3.885   3.907  -0.662
   30   1HB   GLU   5          1HB       GLU   5   3.333   3.421  -2.902
   31   2HB   GLU   5          2HB       GLU   5   2.129   2.528  -1.994
   32   1HG   GLU   5          1HG       GLU   5   0.530   4.465  -2.279
   33   2HG   GLU   5          2HG       GLU   5   1.728   5.277  -3.266
   34    H    DTR   6           H        DTR   6   1.867   6.087   0.558
   35    HA   DTR   6           HA       DTR   6   2.535   8.283  -1.312
   36   1HB   DTR   6          1HB       DTR   6   3.515   9.534   0.399
   37   2HB   DTR   6          2HB       DTR   6   2.931   8.465   1.660
   38    HD1  DTR   6           HD1      DTR   6   4.886   7.057   2.646
   39    HE1  DTR   6           HE1      DTR   6   7.146   5.960   1.846
   40    HZ2  DTR   6           HZ2      DTR   6   8.496   5.844  -0.668
   41    HH2  DTR   6           HH2      DTR   6   8.283   6.601  -3.063
   42    HZ3  DTR   6           HZ3      DTR   6   6.339   7.908  -3.760
   43    HE3  DTR   6           HE3      DTR   6   4.507   8.556  -2.198
   44    H    IAM   7           H        IAM   7  -0.001   6.859  -0.940
   45    HA   IAM   7           HA       IAM   7  -1.522   8.992   0.351
   46    HB   IAM   7           HB       IAM   7  -2.260   8.630  -1.897
   47    HD1  IAM   7           HD1      IAM   7  -3.898   8.726   0.693
   48    HE1  IAM   7           HE1      IAM   7  -6.322   8.239   1.132
   49    HE2  IAM   7           HE2      IAM   7  -6.397   5.616  -2.206
   50    HD2  IAM   7           HD2      IAM   7  -3.976   6.107  -2.645
   51   1HT   IAM   7          1HT       IAM   7  -8.489   7.516  -0.034
   52   2HT   IAM   7          2HT       IAM   7  -8.061   5.941   0.596
   53    HH   IAM   7           HH       IAM   7  -9.075   6.530  -2.129
   54    HI   IAM   7           HI       IAM   7  -7.527   4.159  -1.191
   55   1HB   IAM   7          1HB       IAM   7  -1.901   6.916  -1.836
   56   1HK1  IAM   7          1HK1      IAM   7  -9.348   4.508  -3.580
   57   2HK1  IAM   7          2HK1      IAM   7  -7.611   4.691  -3.605
   58   3HK1  IAM   7          3HK1      IAM   7  -8.319   3.127  -3.282
   59   1HK2  IAM   7          1HK2      IAM   7  -9.997   3.019  -1.625
   60   2HK2  IAM   7          2HK2      IAM   7  -9.281   3.302  -0.058
   61   3HK2  IAM   7          3HK2      IAM   7 -10.392   4.468  -0.734
   62    H    THR   8           H        THR   8  -1.851   5.397  -0.139
   63    HA   THR   8           HA       THR   8  -1.942   4.801   2.594
   64    HB   THR   8           HB       THR   8  -4.278   6.112   1.719
   65    HG1  THR   8           HG1      THR   8  -3.602   4.157   3.798
   66   1HG2  THR   8          1HG2      THR   8  -4.803   3.786   0.601
   67   2HG2  THR   8          2HG2      THR   8  -4.960   3.197   2.273
   68   3HG2  THR   8          3HG2      THR   8  -6.029   4.491   1.681
   69    H    PHE   9           H        PHE   9  -3.207   2.515   2.834
   70    HA   PHE   9           HA       PHE   9  -1.717   0.698   1.508
   71   2HB   PHE   9          2HB       PHE   9  -3.502  -0.884   2.239
   72    HD1  PHE   9           HD1      PHE   9  -1.472   1.372   3.522
   73    HD2  PHE   9           HD2      PHE   9  -5.146  -0.461   4.591
   74    HE1  PHE   9           HE1      PHE   9  -0.976   1.790   5.948
   75    HE2  PHE   9           HE2      PHE   9  -4.650  -0.042   7.016
   76    HZ   PHE   9           HZ       PHE   9  -2.571   1.080   7.665
   77    H    LYS  10           H        LYS  10  -1.403   0.676  -0.694
   78    HA   LYS  10           HA       LYS  10  -3.606  -0.169  -2.302
   79   1HB   LYS  10          1HB       LYS  10  -3.681   1.675  -3.835
   80   2HB   LYS  10          2HB       LYS  10  -3.994   2.282  -2.222
   81   1HG   LYS  10          1HG       LYS  10  -1.441   2.793  -2.103
   82   2HG   LYS  10          2HG       LYS  10  -1.422   2.520  -3.834
   83   1HD   LYS  10          1HD       LYS  10  -3.614   4.227  -3.510
   84   2HD   LYS  10          2HD       LYS  10  -2.488   4.820  -2.306
   85   1HE   LYS  10          1HE       LYS  10  -2.427   5.435  -5.031
   86   2HE   LYS  10          2HE       LYS  10  -1.130   5.726  -3.891
   87   1HZ   LYS  10          1HZ       LYS  10  -1.432   3.158  -5.351
   88    H    SER  11           H        SER  11  -2.580  -1.925  -3.126
   89    HA   SER  11           HA       SER  11  -0.615  -1.596  -5.019
   90   2HB   SER  11          2HB       SER  11   0.572  -2.894  -2.547
   91    HG   SER  11           HG       SER  11   2.436  -1.684  -3.952
   92    H    CYS  12           H        CYS  12  -1.020  -4.015  -2.322
   93    HA   CYS  12           HA       CYS  12  -1.592  -6.005  -4.377
   94   2HB   CYS  12          2HB       CYS  12   0.164  -6.795  -3.098
  Start of MODEL   10
    1   1H    TYR   1          1H        TYR   1  -0.267  -8.598  -2.090
    2    HA   TYR   1           HA       TYR   1  -0.590  -6.261  -1.116
    3   2HB   TYR   1          2HB       TYR   1  -1.417  -8.498  -0.173
    4    HD1  TYR   1           HD1      TYR   1   0.398  -7.928   2.829
    5    HD2  TYR   1           HD2      TYR   1   0.488 -10.184  -0.806
    6    HE1  TYR   1           HE1      TYR   1   1.983  -9.603   3.898
    7    HE2  TYR   1           HE2      TYR   1   2.073 -11.850   0.277
    8    HH   TYR   1           HH       TYR   1   2.622 -11.901   3.628
    9    H    CYS   2           H        CYS   2   0.467  -4.536  -0.249
   10    HA   CYS   2           HA       CYS   2   2.933  -5.060   1.196
   11   2HB   CYS   2          2HB       CYS   2   4.313  -3.772  -0.083
   12    H    LYS   3           H        LYS   3   0.607  -2.571  -0.079
   13    HA   LYS   3           HA       LYS   3  -0.591  -1.040   0.999
   14   2HB   LYS   3          2HB       LYS   3  -0.891  -1.051   3.363
   15   2HG   LYS   3          2HG       LYS   3  -0.994  -3.627   3.814
   16   2HD   LYS   3          2HD       LYS   3  -2.696  -1.899   2.482
   17   2HE   LYS   3          2HE       LYS   3  -1.773  -2.701   0.272
   18   1HZ   LYS   3          1HZ       LYS   3  -2.672  -5.059  -0.238
   19   2HZ   LYS   3          2HZ       LYS   3  -1.270  -4.947   0.583
   20    H    PHE   4           H        PHE   4  -0.293   1.166   1.814
   21    HA   PHE   4           HA       PHE   4   0.820   3.062   1.968
   22   2HB   PHE   4          2HB       PHE   4   2.946   2.998   3.231
   23    HD1  PHE   4           HD1      PHE   4   0.812   3.389   4.678
   24    HD2  PHE   4           HD2      PHE   4   2.651  -0.399   4.148
   25    HE1  PHE   4           HE1      PHE   4  -0.291   2.561   6.775
   26    HE2  PHE   4           HE2      PHE   4   1.547  -1.228   6.244
   27    HZ   PHE   4           HZ       PHE   4   0.090   0.261   7.533
   28    H    GLU   5           H        GLU   5   0.770   3.452  -0.318
   29    HA   GLU   5           HA       GLU   5   3.285   2.786  -1.636
   30   1HB   GLU   5          1HB       GLU   5   2.144   2.618  -3.688
   31   2HB   GLU   5          2HB       GLU   5   1.007   1.916  -2.554
   32   1HG   GLU   5          1HG       GLU   5   0.179   4.484  -2.375
   33   2HG   GLU   5          2HG       GLU   5   0.878   4.565  -3.979
   34    H    DTR   6           H        DTR   6   1.613   5.267  -0.090
   35    HA   DTR   6           HA       DTR   6   2.480   7.419  -1.888
   36   1HB   DTR   6          1HB       DTR   6   3.834   8.418  -0.125
   37   2HB   DTR   6          2HB       DTR   6   3.556   7.030   0.909
   38    HD1  DTR   6           HD1      DTR   6   5.701   5.554   0.936
   39    HE1  DTR   6           HE1      DTR   6   7.565   4.730  -0.740
   40    HZ2  DTR   6           HZ2      DTR   6   8.073   5.209  -3.507
   41    HH2  DTR   6           HH2      DTR   6   7.167   6.466  -5.497
   42    HZ3  DTR   6           HZ3      DTR   6   5.157   7.834  -5.260
   43    HE3  DTR   6           HE3      DTR   6   3.917   8.067  -3.110
   44    H    IAM   7           H        IAM   7  -0.161   6.884  -1.466
   45    HA   IAM   7           HA       IAM   7  -0.958   8.983   0.340
   46    HB   IAM   7           HB       IAM   7  -2.839   7.136  -1.167
   47    HD1  IAM   7           HD1      IAM   7  -1.713   6.222  -3.055
   48    HE1  IAM   7           HE1      IAM   7  -0.769   6.591  -5.353
   49    HE2  IAM   7           HE2      IAM   7  -0.628  10.769  -4.621
   50    HD2  IAM   7           HD2      IAM   7  -1.573  10.399  -2.325
   51   1HT   IAM   7          1HT       IAM   7   0.719   8.224  -6.698
   52   2HT   IAM   7          2HT       IAM   7   0.319   9.923  -6.590
   53    HH   IAM   7           HH       IAM   7  -1.464   9.543  -8.080
   54    HI   IAM   7           HI       IAM   7  -2.154   7.058  -6.801
   55   1HB   IAM   7          1HB       IAM   7  -2.974   8.868  -0.942
   56   1HK1  IAM   7          1HK1      IAM   7  -0.250   6.760  -9.133
   57   2HK1  IAM   7          2HK1      IAM   7   0.126   6.368  -7.472
   58   3HK1  IAM   7          3HK1      IAM   7  -1.087   5.450  -8.333
   59   1HK2  IAM   7          1HK2      IAM   7  -2.436   7.434  -9.755
   60   2HK2  IAM   7          2HK2      IAM   7  -3.534   6.660  -8.640
   61   3HK2  IAM   7          3HK2      IAM   7  -3.396   8.401  -8.661
   62    H    THR   8           H        THR   8  -1.874   5.502  -0.209
   63    HA   THR   8           HA       THR   8  -1.754   4.808   2.488
   64    HB   THR   8           HB       THR   8  -3.929   6.494   2.012
   65    HG1  THR   8           HG1      THR   8  -3.784   4.209   3.839
   66   1HG2  THR   8          1HG2      THR   8  -5.032   3.678   2.371
   67   2HG2  THR   8          2HG2      THR   8  -5.926   5.179   2.035
   68   3HG2  THR   8          3HG2      THR   8  -4.950   4.421   0.755
   69    H    PHE   9           H        PHE   9  -3.098   2.674   2.867
   70    HA   PHE   9           HA       PHE   9  -2.128   0.734   1.349
   71   2HB   PHE   9          2HB       PHE   9  -3.427   0.102   3.247
   72    HD1  PHE   9           HD1      PHE   9  -6.526   0.809   1.447
   73    HD2  PHE   9           HD2      PHE   9  -3.975   2.052   4.602
   74    HE1  PHE   9           HE1      PHE   9  -8.362   2.258   2.361
   75    HE2  PHE   9           HE2      PHE   9  -5.810   3.502   5.515
   76    HZ   PHE   9           HZ       PHE   9  -7.981   3.587   4.383
   77    H    LYS  10           H        LYS  10  -1.953   0.958  -0.886
   78    HA   LYS  10           HA       LYS  10  -4.501   0.773  -2.312
   79   1HB   LYS  10          1HB       LYS  10  -2.444   2.896  -2.558
   80   2HB   LYS  10          2HB       LYS  10  -3.025   2.228  -4.071
   81   1HG   LYS  10          1HG       LYS  10  -5.333   2.753  -3.523
   82   2HG   LYS  10          2HG       LYS  10  -4.920   3.140  -1.863
   83   1HD   LYS  10          1HD       LYS  10  -5.265   5.125  -3.504
   84   2HD   LYS  10          2HD       LYS  10  -3.859   5.179  -2.459
   85   1HE   LYS  10          1HE       LYS  10  -3.623   3.904  -5.199
   86   2HE   LYS  10          2HE       LYS  10  -3.602   5.651  -5.061
   87   1HZ   LYS  10          1HZ       LYS  10  -1.864   4.299  -3.181
   88    H    SER  11           H        SER  11  -3.530  -1.544  -1.820
   89    HA   SER  11           HA       SER  11  -2.363  -3.298  -2.457
   90   2HB   SER  11          2HB       SER  11  -4.135  -3.407  -4.076
   91    HG   SER  11           HG       SER  11  -4.103  -1.323  -4.994
   92    H    CYS  12           H        CYS  12  -0.318  -2.044  -1.708
   93    HA   CYS  12           HA       CYS  12   1.845  -1.758  -1.986
   94   2HB   CYS  12          2HB       CYS  12   1.979  -2.338  -4.883

  9 PHE  HA     10 KBR  QG      6.38 
  9 PHE  HA      9 PHE  HB2     2.99 
  9 PHE  HA      9 PHE  HB3     2.99 
  9 PHE  HA      9 PHE  QB      2.78 
  9 PHE  HB2    10 KBR  HN      4.79 
  9 PHE  HB3    10 KBR  HN      4.79 
  9 PHE  HN      9 PHE  HB2     3.92 
  9 PHE  HN      9 PHE  HB3     3.92 
  9 PHE  HN      9 PHE  QB      3.39 
  9 PHE  QB     10 KBR  HN      4.48 
  9 PHE  QD     10 KBR  QG      8.50 
  9 PHE  QD     11 SER  QB      8.50