*HEADER    HORMONE/GROWTH FACTOR                   09-NOV-04   1XY9              
*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 1XY9    0                                                


 10 SER  HA     10 SER  QB      2.60 
 10 SER  HB2    11 CYSS HN      4.23 
 10 SER  HB3    11 CYSS HN      4.23 
 10 SER  HN     10 SER  HA      2.87 
 10 SER  HN     10 SER  HB2     2.74 
 10 SER  HN     10 SER  HB3     2.74 
 10 SER  QB     11 CYSS HN      4.01 
 11 CYSS HA     11 CYSS HB2     2.90 
 11 CYSS HA     11 CYSS HB3     2.90 
 11 CYSS HN     11 CYSS HA      2.77 
  1 CYSS HA      1 CYSS HB2     2.87 
  1 CYSS HA      1 CYSS HB3     2.87 
  1 CYSS HA      1 CYSS QB      2.51 
  1 CYSS HA      2 LYS  HN      2.49 
  1 CYSS HA      2 LYS  QB      4.61 
  1 CYSS HA      2 LYS  QG      5.35 
  1 CYSS HN      1 CYSS HA      2.77 
  1 CYSS HN      1 CYSS HB2     2.96 
  1 CYSS HN      1 CYSS HB3     2.96 
  1 CYSS HN      1 CYSS QB      2.64 
  1 CYSS HN      2 LYS  HN      3.05 
  1 CYSS HN      2 LYS  QB      5.82 
  1 CYSS HN      2 LYS  QG      6.38 
  1 CYSS QB      2 LYS  HN      4.05 
  2 LYS  HA      2 LYS  HD2     3.61 
  2 LYS  HA      2 LYS  HD3     3.61 
  2 LYS  HA      2 LYS  QD      3.08 
  2 LYS  HA      2 LYS  QG      3.62 
  2 LYS  HA      3 PHE  HN      2.49 
  2 LYS  HA      3 PHE  QD      7.62 
  2 LYS  HN      2 LYS  HA      2.87 
  2 LYS  HN      2 LYS  QB      3.68 
  2 LYS  HN      2 LYS  QD      6.38 
  2 LYS  HN      2 LYS  QG      4.86 
  2 LYS  QB     10 SER  HB2     6.38 
  2 LYS  QB     10 SER  HB3     6.38 
  2 LYS  QB     10 SER  HN      5.07 
  2 LYS  QB      3 PHE  HA      6.38 
  2 LYS  QB      3 PHE  HN      4.33 
  2 LYS  QB      3 PHE  QD      7.63 
  2 LYS  QB      3 PHE  QE      8.50 
  2 LYS  QB      4 ALA  HA      5.32 
  2 LYS  QB      4 ALA  QB      7.09 
  2 LYS  QB      6 IAMP QD      8.50 
  2 LYS  QE      4 ALA  QB      5.33 
  2 LYS  QG      3 PHE  HN      5.48 
  2 LYS  QG      3 PHE  QD      8.50 
  2 LYS  QG      4 ALA  HA      6.38 
  3 PHE  HA      3 PHE  HB2     2.87 
  3 PHE  HA      3 PHE  HB3     2.87 
  3 PHE  HA      3 PHE  QB      2.49 
  3 PHE  HB2     4 ALA  HA      5.50 
  3 PHE  HB2     4 ALA  HN      2.65 
  3 PHE  HB2     4 ALA  QB      4.67 
  3 PHE  HB2     9 THR  HA      5.50 
  3 PHE  HB3     4 ALA  HA      5.50 
  3 PHE  HB3     4 ALA  HN      2.65 
  3 PHE  HB3     4 ALA  QB      4.67 
  3 PHE  HB3     9 THR  HA      5.50 
  3 PHE  HN      3 PHE  HA      2.87 
  3 PHE  HN      3 PHE  HB2     3.21 
  3 PHE  HN      3 PHE  HB3     3.21 
  3 PHE  HN      3 PHE  QB      2.81 
  3 PHE  QB      4 ALA  QB      4.14 
  3 PHE  QD     11 CYSS QB      8.50 
  3 PHE  QD      4 ALA  HA      7.62 
  3 PHE  QD      4 ALA  QB      7.69 
  4 ALA  HA      5 DTRP HB2     5.50 
  4 ALA  HA      5 DTRP HB3     5.50 
  4 ALA  HA      5 DTRP HD1     5.50 
  4 ALA  HA      5 DTRP HE3     5.50 
  4 ALA  HA      5 DTRP HN      2.40 
  4 ALA  HA      6 IAMP QD      7.37 
  4 ALA  HN      4 ALA  HA      2.87 
  4 ALA  QB      5 DTRP HA      6.53 
  4 ALA  QB      5 DTRP HD1     6.53 
  4 ALA  QB      5 DTRP HE1     5.32 
  4 ALA  QB      5 DTRP HE3     4.92 
  4 ALA  QB      5 DTRP HN      3.89 
  4 ALA  QB      5 DTRP QB      5.05 
  4 ALA  QB      6 IAMP HN      6.53 
  4 ALA  QB      6 IAMP QD      7.41 
  5 DTRP HA      5 DTRP HB2     2.90 
  5 DTRP HA      5 DTRP HB3     2.90 
  5 DTRP HA      5 DTRP HE3     4.20 
  5 DTRP HA      5 DTRP QB      2.57 
  5 DTRP HA      6 IAMP HN      3.21 
  5 DTRP HA      6 IAMP QD      7.62 
  5 DTRP HA      7 THR  HN      4.63 
  5 DTRP HB2     5 DTRP HD1     3.73 
  5 DTRP HB2     6 IAMP HN      4.72 
  5 DTRP HB3     5 DTRP HD1     3.73 
  5 DTRP HB3     6 IAMP HN      4.72 
  5 DTRP HD1     6 IAMP QB      6.38 
  5 DTRP HD1     6 IAMP QK      8.17 
  5 DTRP HE1     6 IAMP QK      8.17 
  5 DTRP HE3     6 IAMP QK      8.17 
  5 DTRP HN      5 DTRP HA      2.83 
  5 DTRP HN      5 DTRP HB2     3.73 
  5 DTRP HN      5 DTRP HB3     3.73 
  5 DTRP HN      5 DTRP HD1     5.50 
  5 DTRP HN      5 DTRP HE3     5.50 
  5 DTRP HN      5 DTRP QB      3.32 
  5 DTRP HN      6 IAMP HN      4.20 
  5 DTRP QB      6 IAMP HN      4.37 
  5 DTRP QB      7 THR  HN      5.57 
  6 IAMP HA      6 IAMP HB2     2.83 
  6 IAMP HA      6 IAMP HB3     2.83 
  6 IAMP HA      6 IAMP QB      2.48 
  6 IAMP HA      7 THR  QG2     6.12 
  6 IAMP HB2     7 THR  HN      3.73 
  6 IAMP HB3     7 THR  HN      3.73 
  6 IAMP HH      7 THR  HG1     5.50 
  6 IAMP HH      7 THR  HN      5.50 
  6 IAMP HN      6 IAMP HA      2.83 
  6 IAMP HN      6 IAMP QB      3.46 
  6 IAMP HN      7 THR  HN      3.17 
  6 IAMP HN      8 MIY  HD1     3.79 
  6 IAMP QB      7 THR  HN      3.34 
  6 IAMP QB      8 MIY  HD1     6.38 
  6 IAMP QB      8 MIY  HN      6.38 
  6 IAMP QD      8 MIY  QB      8.50 
  6 IAMP QE      6 IAMP HI      6.97 
  6 IAMP QE      6 IAMP QK      9.27 
  7 THR  HB      8 MIY  HB2     5.50 
  7 THR  HB      8 MIY  HB3     5.50 
  7 THR  HB      8 MIY  HD1     5.50 
  7 THR  HB      8 MIY  HD2     5.28 
  7 THR  HB      8 MIY  HN      2.87 
  7 THR  HB      9 THR  HN      5.50 
  7 THR  HB      9 THR  QG2     5.16 
  7 THR  HN      7 THR  HA      2.68 
  7 THR  HN      7 THR  HB      3.02 
  7 THR  HN      7 THR  HG1     5.50 
  7 THR  HN      7 THR  QG2     4.76 
  7 THR  HN      8 MIY  HH      5.50 
  7 THR  HN      8 MIY  HN      4.17 
  7 THR  HN      9 THR  QG2     5.69 
  7 THR  QG2     8 MIY  HD1     6.03 
  7 THR  QG2     8 MIY  HE1     6.28 
  7 THR  QG2     8 MIY  HN      4.11 
  8 MIY  HA      8 MIY  HB2     2.74 
  8 MIY  HA      8 MIY  HB3     2.74 
  8 MIY  HA      8 MIY  HD1     5.41 
  8 MIY  HA      8 MIY  HD2     5.50 
  8 MIY  HA      8 MIY  QB      2.42 
  8 MIY  HA      9 THR  QG2     4.98 
  8 MIY  HB2     8 MIY  HD1     3.64 
  8 MIY  HB2     8 MIY  HD2     3.67 
  8 MIY  HB2     8 MIY  HE1     5.50 
  8 MIY  HB2     9 THR  HA      5.50 
  8 MIY  HB2     9 THR  HN      4.17 
  8 MIY  HB3     8 MIY  HD1     3.64 
  8 MIY  HB3     8 MIY  HD2     3.67 
  8 MIY  HB3     8 MIY  HE1     5.50 
  8 MIY  HB3     9 THR  HA      5.50 
  8 MIY  HB3     9 THR  HN      4.17 
  8 MIY  HD1     9 THR  HB      5.47 
  8 MIY  HD1     9 THR  QG2     5.38 
  8 MIY  HN      8 MIY  HA      2.68 
  8 MIY  HN      8 MIY  HD1     5.50 
  8 MIY  HN      8 MIY  HD2     5.50 
  8 MIY  HN      8 MIY  QB      3.74 
  8 MIY  QB      8 MIY  HD1     3.27 
  8 MIY  QB      8 MIY  HD2     3.15 
  8 MIY  QB      9 THR  HN      3.55 
  9 THR  HA     10 SER  HN      2.87 
  9 THR  HA      9 THR  HB      2.71 
  9 THR  HA      9 THR  QG2     3.43 
  9 THR  HB     10 SER  HN      3.24 
  9 THR  HB     11 CYSS HN      3.61 
  9 THR  HN      9 THR  HA      2.87 
  9 THR  HN      9 THR  HB      3.73 
  9 THR  HN      9 THR  QG2     3.74 
  9 THR  QG2    10 SER  HN      4.64 
  9 THR  QG2    10 SER  QB      7.00 



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    CYS   1          1H        CYS   1   6.145  -4.715   3.057
    2   2H    CYS   1          2H        CYS   1   6.348  -5.490   4.536
    3    HA   CYS   1           HA       CYS   1   4.138  -6.585   3.893
    4   1HB   CYS   1          1HB       CYS   1   4.858  -4.959   5.835
    5   2HB   CYS   1          2HB       CYS   1   3.921  -3.785   4.933
    6    H    LYS   2           H        LYS   2   4.436  -6.398   1.369
    7    HA   LYS   2           HA       LYS   2   3.418  -5.826  -0.515
    8   1HB   LYS   2          1HB       LYS   2   1.636  -4.737   1.469
    9   2HB   LYS   2          2HB       LYS   2   1.723  -3.638   0.108
   10   1HG   LYS   2          1HG       LYS   2   1.199  -6.638  -0.126
   11   2HG   LYS   2          2HG       LYS   2  -0.048  -5.408  -0.161
   12   1HD   LYS   2          1HD       LYS   2   2.282  -5.551  -2.133
   13   2HD   LYS   2          2HD       LYS   2   0.678  -6.176  -2.457
   14   1HE   LYS   2          1HE       LYS   2  -0.245  -3.838  -2.016
   15   2HE   LYS   2          2HE       LYS   2   1.406  -3.263  -1.894
   16   1HZ   LYS   2          1HZ       LYS   2   0.908  -2.946  -4.132
   17   2HZ   LYS   2          2HZ       LYS   2   1.653  -4.391  -4.208
   18    H    PHE   3           H        PHE   3   3.248  -3.863  -2.093
   19    HA   PHE   3           HA       PHE   3   5.622  -2.757  -2.496
   20   1HB   PHE   3          1HB       PHE   3   2.839  -2.308  -3.219
   21   2HB   PHE   3          2HB       PHE   3   3.573  -0.733  -2.990
   22    HD1  PHE   3           HD1      PHE   3   2.935  -3.225  -5.326
   23    HD2  PHE   3           HD2      PHE   3   5.973  -0.501  -4.163
   24    HE1  PHE   3           HE1      PHE   3   3.934  -3.358  -7.626
   25    HE2  PHE   3           HE2      PHE   3   6.971  -0.631  -6.462
   26    HZ   PHE   3           HZ       PHE   3   5.940  -2.059  -8.166
   27    H    ALA   4           H        ALA   4   3.005  -0.667  -1.089
   28    HA   ALA   4           HA       ALA   4   4.123   0.095   1.228
   29   1HB   ALA   4          1HB       ALA   4   5.457   2.116   0.699
   30   2HB   ALA   4          2HB       ALA   4   6.204   0.644   0.037
   31   3HB   ALA   4          3HB       ALA   4   5.313   1.750  -1.036
   32    H    DTR   5           H        DTR   5   2.412   1.089   2.160
   33    HA   DTR   5           HA       DTR   5   0.618   2.529   0.373
   34   1HB   DTR   5          1HB       DTR   5   1.596   4.409   1.340
   35   2HB   DTR   5          2HB       DTR   5   0.511   4.037   2.666
   36    HD1  DTR   5           HD1      DTR   5   1.644   3.104   4.940
   37    HE1  DTR   5           HE1      DTR   5   4.101   2.985   5.899
   38    HZ2  DTR   5           HZ2      DTR   5   6.685   3.291   4.728
   39    HH2  DTR   5           HH2      DTR   5   7.816   3.760   2.525
   40    HZ3  DTR   5           HZ3      DTR   5   6.469   4.118   0.516
   41    HE3  DTR   5           HE3      DTR   5   3.974   4.044   0.523
   42    H    IAM   6           H        IAM   6  -1.454   1.769   0.630
   43    HA   IAM   6           HA       IAM   6  -1.980  -0.317   2.404
   44    HB   IAM   6           HB       IAM   6  -1.928   1.622   4.041
   45    HD1  IAM   6           HD1      IAM   6  -5.346   2.281   3.687
   46    HE1  IAM   6           HE1      IAM   6  -6.340   4.523   3.150
   47    HE2  IAM   6           HE2      IAM   6  -2.543   5.891   1.838
   48    HD2  IAM   6           HD2      IAM   6  -1.550   3.648   2.378
   49   1HT   IAM   6          1HT       IAM   6  -4.871   7.390   2.920
   50   2HT   IAM   6          2HT       IAM   6  -6.168   6.608   2.042
   51    HH   IAM   6           HH       IAM   6  -4.398   6.543   0.073
   52    HI   IAM   6           HI       IAM   6  -4.171   8.881  -0.326
   53   1HB   IAM   6          1HB       IAM   6  -3.518   0.896   3.952
   54   1HK1  IAM   6          1HK1      IAM   6  -2.790   8.603   2.351
   55   2HK1  IAM   6          2HK1      IAM   6  -2.064   8.257   0.799
   56   3HK1  IAM   6          3HK1      IAM   6  -2.521   9.895   1.206
   57   1HK2  IAM   6          1HK2      IAM   6  -6.185   9.322   1.033
   58   2HK2  IAM   6          2HK2      IAM   6  -5.223   9.231   2.489
   59   3HK2  IAM   6          3HK2      IAM   6  -4.954  10.523   1.344
   60    H    THR   7           H        THR   7  -3.449   2.562   0.758
   61    HA   THR   7           HA       THR   7  -5.916   1.402   0.201
   62    HB   THR   7           HB       THR   7  -4.266   3.509  -1.295
   63    HG1  THR   7           HG1      THR   7  -6.350   3.476   0.774
   64   1HG2  THR   7          1HG2      THR   7  -6.769   4.339  -1.656
   65   2HG2  THR   7          2HG2      THR   7  -6.081   3.134  -2.771
   66   3HG2  THR   7          3HG2      THR   7  -7.165   2.616  -1.456
   67    H    IYR   8           H        IYR   8  -4.292   2.224  -2.763
   68    HA   IYR   8           HA       IYR   8  -5.085   0.163  -4.344
   69   1HB   IYR   8          1HB       IYR   8  -2.561   0.482  -5.266
   70   2HB   IYR   8          2HB       IYR   8  -3.739   1.748  -5.461
   71    HD   IYR   8           HD       IYR   8  -3.268   3.928  -4.799
   72    HF   IYR   8           HF       IYR   8  -0.080   5.849  -2.332
   73    HG   IYR   8           HG       IYR   8   0.423   2.364  -1.899
   74    HH   IYR   8           HH       IYR   8  -1.037   0.715  -3.016
   75    H    THR   9           H        THR   9  -2.541   0.013  -1.799
   76    HA   THR   9           HA       THR   9  -1.622  -2.560  -2.674
   77    HB   THR   9           HB       THR   9  -0.419  -2.338  -0.371
   78    HG1  THR   9           HG1      THR   9  -1.781   0.232  -0.780
   79   1HG2  THR   9          1HG2      THR   9   0.780  -0.104  -1.177
   80   2HG2  THR   9          2HG2      THR   9   0.977  -1.592  -2.133
   81   3HG2  THR   9          3HG2      THR   9  -0.186  -0.347  -2.652
   82    H    SER  10           H        SER  10  -1.396  -4.010  -0.301
   83    HA   SER  10           HA       SER  10  -4.252  -4.649   0.214
   84   1HB   SER  10          1HB       SER  10  -2.662  -6.315  -1.115
   85   2HB   SER  10          2HB       SER  10  -1.889  -6.619   0.432
   86    HG   SER  10           HG       SER  10  -3.972  -7.222   1.252
   87    H    CYS  11           H        CYS  11  -0.984  -5.199   1.733
   88    HA   CYS  11           HA       CYS  11  -2.078  -5.314   4.300
   89   1HB   CYS  11          1HB       CYS  11  -0.068  -6.325   4.317
   90   2HB   CYS  11          2HB       CYS  11   0.611  -5.268   3.095
  Start of MODEL    2
    1   1H    CYS   1          1H        CYS   1   5.839  -6.397   2.965
    2   2H    CYS   1          2H        CYS   1   5.974  -4.815   3.522
    3    HA   CYS   1           HA       CYS   1   3.771  -6.683   3.906
    4   1HB   CYS   1          1HB       CYS   1   4.462  -5.092   5.873
    5   2HB   CYS   1          2HB       CYS   1   3.692  -3.856   4.898
    6    H    LYS   2           H        LYS   2   4.280  -6.532   1.394
    7    HA   LYS   2           HA       LYS   2   3.457  -5.921  -0.568
    8   1HB   LYS   2          1HB       LYS   2   1.528  -4.827   1.268
    9   2HB   LYS   2          2HB       LYS   2   1.746  -3.712  -0.066
   10   1HG   LYS   2          1HG       LYS   2   1.196  -6.700  -0.379
   11   2HG   LYS   2          2HG       LYS   2  -0.018  -5.446  -0.517
   12   1HD   LYS   2          1HD       LYS   2   2.479  -5.609  -2.268
   13   2HD   LYS   2          2HD       LYS   2   0.906  -6.220  -2.741
   14   1HE   LYS   2          1HE       LYS   2  -0.064  -3.929  -2.502
   15   2HE   LYS   2          2HE       LYS   2   1.499  -3.313  -2.004
   16   1HZ   LYS   2          1HZ       LYS   2   1.481  -2.904  -4.282
   17   2HZ   LYS   2          2HZ       LYS   2   2.279  -4.323  -4.252
   18    H    PHE   3           H        PHE   3   3.400  -3.904  -2.121
   19    HA   PHE   3           HA       PHE   3   5.836  -2.838  -2.314
   20   1HB   PHE   3          1HB       PHE   3   3.124  -2.354  -3.272
   21   2HB   PHE   3          2HB       PHE   3   3.868  -0.792  -2.989
   22    HD1  PHE   3           HD1      PHE   3   4.862   0.166  -4.821
   23    HD2  PHE   3           HD2      PHE   3   4.878  -4.066  -4.497
   24    HE1  PHE   3           HE1      PHE   3   6.048   0.002  -7.029
   25    HE2  PHE   3           HE2      PHE   3   6.065  -4.229  -6.703
   26    HZ   PHE   3           HZ       PHE   3   6.634  -2.193  -7.943
   27    H    ALA   4           H        ALA   4   3.124  -0.715  -1.158
   28    HA   ALA   4           HA       ALA   4   3.978   0.027   1.259
   29   1HB   ALA   4          1HB       ALA   4   5.455   1.988   0.913
   30   2HB   ALA   4          2HB       ALA   4   6.216   0.481   0.347
   31   3HB   ALA   4          3HB       ALA   4   5.520   1.623  -0.829
   32    H    DTR   5           H        DTR   5   2.345   1.287   2.031
   33    HA   DTR   5           HA       DTR   5   0.642   2.518   0.039
   34   1HB   DTR   5          1HB       DTR   5   0.909   4.696   0.932
   35   2HB   DTR   5          2HB       DTR   5   1.328   4.096   2.525
   36    HD1  DTR   5           HD1      DTR   5   3.873   4.266   3.116
   37    HE1  DTR   5           HE1      DTR   5   6.164   4.657   1.865
   38    HZ2  DTR   5           HZ2      DTR   5   6.893   4.848  -0.887
   39    HH2  DTR   5           HH2      DTR   5   5.909   4.760  -3.207
   40    HZ3  DTR   5           HZ3      DTR   5   3.509   4.396  -3.495
   41    HE3  DTR   5           HE3      DTR   5   1.938   4.099  -1.580
   42    H    IAM   6           H        IAM   6  -1.515   2.180   0.572
   43    HA   IAM   6           HA       IAM   6  -2.033   0.536   2.834
   44    HB   IAM   6           HB       IAM   6  -2.375   2.402   4.206
   45    HD1  IAM   6           HD1      IAM   6  -4.372   4.280   1.848
   46    HE1  IAM   6           HE1      IAM   6  -3.770   6.572   1.015
   47    HE2  IAM   6           HE2      IAM   6   0.118   6.148   2.664
   48    HD2  IAM   6           HD2      IAM   6  -0.485   3.858   3.496
   49   1HT   IAM   6          1HT       IAM   6  -1.186   7.836   0.241
   50   2HT   IAM   6          2HT       IAM   6  -0.577   8.253   1.828
   51    HH   IAM   6           HH       IAM   6  -3.533   8.432   1.455
   52    HI   IAM   6           HI       IAM   6  -1.325  10.482   1.486
   53   1HB   IAM   6          1HB       IAM   6  -3.907   2.498   3.364
   54   1HK1  IAM   6          1HK1      IAM   6  -3.595  10.304   3.477
   55   2HK1  IAM   6          2HK1      IAM   6  -1.916   9.968   3.827
   56   3HK1  IAM   6          3HK1      IAM   6  -2.413  11.589   3.406
   57   1HK2  IAM   6          1HK2      IAM   6  -3.123  10.855  -0.162
   58   2HK2  IAM   6          2HK2      IAM   6  -4.307  10.828   1.121
   59   3HK2  IAM   6          3HK2      IAM   6  -3.127  12.113   1.049
   60    H    THR   7           H        THR   7  -3.692   2.929   0.647
   61    HA   THR   7           HA       THR   7  -6.024   1.439   0.346
   62    HB   THR   7           HB       THR   7  -4.644   3.462  -1.498
   63    HG1  THR   7           HG1      THR   7  -6.672   3.521   0.626
   64   1HG2  THR   7          1HG2      THR   7  -7.228   3.958  -1.890
   65   2HG2  THR   7          2HG2      THR   7  -6.434   2.677  -2.836
   66   3HG2  THR   7          3HG2      THR   7  -7.427   2.251  -1.422
   67    H    IYR   8           H        IYR   8  -4.565   1.980  -2.759
   68    HA   IYR   8           HA       IYR   8  -5.125  -0.329  -4.028
   69   1HB   IYR   8          1HB       IYR   8  -2.605   0.048  -4.956
   70   2HB   IYR   8          2HB       IYR   8  -3.877   1.163  -5.357
   71    HD   IYR   8           HD       IYR   8  -3.752   3.460  -4.839
   72    HF   IYR   8           HF       IYR   8  -0.722   5.993  -2.753
   73    HG   IYR   8           HG       IYR   8   0.260   2.655  -2.058
   74    HH   IYR   8           HH       IYR   8  -1.024   0.738  -2.934
   75    H    THR   9           H        THR   9  -2.454   0.096  -1.616
   76    HA   THR   9           HA       THR   9  -1.300  -2.430  -2.078
   77    HB   THR   9           HB       THR   9  -0.267  -1.913   0.208
   78    HG1  THR   9           HG1      THR   9  -2.088   0.348  -0.238
   79   1HG2  THR   9          1HG2      THR   9   0.503   0.526  -0.524
   80   2HG2  THR   9          2HG2      THR   9   1.026  -0.878  -1.485
   81   3HG2  THR   9          3HG2      THR   9  -0.336   0.124  -2.042
   82    H    SER  10           H        SER  10  -1.584  -4.443  -1.183
   83    HA   SER  10           HA       SER  10  -4.222  -5.045  -0.272
   84   1HB   SER  10          1HB       SER  10  -2.529  -6.541  -1.605
   85   2HB   SER  10          2HB       SER  10  -1.706  -6.832  -0.081
   86    HG   SER  10           HG       SER  10  -3.711  -7.655   0.742
   87    H    CYS  11           H        CYS  11  -0.981  -5.097   1.393
   88    HA   CYS  11           HA       CYS  11  -1.744  -5.882   3.832
   89   1HB   CYS  11          1HB       CYS  11   0.382  -4.175   2.766
   90   2HB   CYS  11          2HB       CYS  11  -0.014  -3.809   4.434
  Start of MODEL    3
    1   1H    CYS   1          1H        CYS   1   2.848  -7.665   4.241
    2   2H    CYS   1          2H        CYS   1   2.980  -8.751   2.964
    3    HA   CYS   1           HA       CYS   1   1.328  -7.875   1.793
    4   1HB   CYS   1          1HB       CYS   1   0.701  -8.812   4.146
    5   2HB   CYS   1          2HB       CYS   1   0.270  -7.154   4.507
    6    H    LYS   2           H        LYS   2   2.892  -5.950   1.117
    7    HA   LYS   2           HA       LYS   2   1.405  -3.643   1.003
    8   1HB   LYS   2          1HB       LYS   2   1.843  -2.382   2.790
    9   2HB   LYS   2          2HB       LYS   2   2.420  -3.844   3.563
   10   1HG   LYS   2          1HG       LYS   2   4.248  -2.370   3.810
   11   2HG   LYS   2          2HG       LYS   2   4.711  -3.327   2.418
   12   1HD   LYS   2          1HD       LYS   2   4.388  -1.575   0.915
   13   2HD   LYS   2          2HD       LYS   2   3.113  -0.843   1.868
   14   1HE   LYS   2          1HE       LYS   2   4.598   0.585   2.811
   15   2HE   LYS   2          2HE       LYS   2   5.520  -0.761   3.450
   16   1HZ   LYS   2          1HZ       LYS   2   7.027   0.275   2.031
   17   2HZ   LYS   2          2HZ       LYS   2   6.448  -0.880   1.040
   18    H    PHE   3           H        PHE   3   2.208  -2.404  -0.660
   19    HA   PHE   3           HA       PHE   3   4.806  -3.274  -1.677
   20   1HB   PHE   3          1HB       PHE   3   2.154  -2.438  -2.721
   21   2HB   PHE   3          2HB       PHE   3   3.445  -1.546  -3.499
   22    HD1  PHE   3           HD1      PHE   3   4.768  -2.547  -5.172
   23    HD2  PHE   3           HD2      PHE   3   2.221  -4.971  -2.796
   24    HE1  PHE   3           HE1      PHE   3   5.188  -4.491  -6.705
   25    HE2  PHE   3           HE2      PHE   3   2.642  -6.915  -4.328
   26    HZ   PHE   3           HZ       PHE   3   4.118  -6.650  -6.265
   27    H    ALA   4           H        ALA   4   2.803  -0.256  -1.317
   28    HA   ALA   4           HA       ALA   4   4.937   1.194  -0.197
   29   1HB   ALA   4          1HB       ALA   4   5.375   2.726  -2.097
   30   2HB   ALA   4          2HB       ALA   4   5.867   1.055  -2.470
   31   3HB   ALA   4          3HB       ALA   4   4.355   1.708  -3.141
   32    H    DTR   5           H        DTR   5   2.930   1.279   1.178
   33    HA   DTR   5           HA       DTR   5   0.813   2.904   0.096
   34   1HB   DTR   5          1HB       DTR   5   1.384   4.833   1.272
   35   2HB   DTR   5          2HB       DTR   5   1.921   3.926   2.671
   36    HD1  DTR   5           HD1      DTR   5   4.544   3.659   2.959
   37    HE1  DTR   5           HE1      DTR   5   6.717   4.371   1.642
   38    HZ2  DTR   5           HZ2      DTR   5   7.173   5.449  -0.960
   39    HH2  DTR   5           HH2      DTR   5   5.954   6.174  -3.045
   40    HZ3  DTR   5           HZ3      DTR   5   3.518   6.006  -3.149
   41    HE3  DTR   5           HE3      DTR   5   2.133   5.135  -1.264
   42    H    IAM   6           H        IAM   6  -0.979   1.774   0.729
   43    HA   IAM   6           HA       IAM   6  -0.895  -0.236   2.645
   44    HB   IAM   6           HB       IAM   6  -0.715   1.796   4.166
   45    HD1  IAM   6           HD1      IAM   6  -4.070   2.133   4.799
   46    HE1  IAM   6           HE1      IAM   6  -5.440   4.205   4.435
   47    HE2  IAM   6           HE2      IAM   6  -2.462   5.712   1.815
   48    HD2  IAM   6           HD2      IAM   6  -1.093   3.639   2.177
   49   1HT   IAM   6          1HT       IAM   6  -5.330   6.625   3.802
   50   2HT   IAM   6          2HT       IAM   6  -5.617   6.148   2.144
   51    HH   IAM   6           HH       IAM   6  -3.694   7.472   1.424
   52    HI   IAM   6           HI       IAM   6  -2.873   9.152   2.853
   53   1HB   IAM   6          1HB       IAM   6  -2.179   0.879   4.459
   54   1HK1  IAM   6          1HK1      IAM   6  -3.397   7.112   5.025
   55   2HK1  IAM   6          2HK1      IAM   6  -1.907   7.268   4.124
   56   3HK1  IAM   6          3HK1      IAM   6  -2.413   8.546   5.202
   57   1HK2  IAM   6          1HK2      IAM   6  -5.266   9.693   3.123
   58   2HK2  IAM   6          2HK2      IAM   6  -5.379   8.545   4.434
   59   3HK2  IAM   6          3HK2      IAM   6  -4.397   9.977   4.612
   60    H    THR   7           H        THR   7  -2.882   2.338   1.080
   61    HA   THR   7           HA       THR   7  -5.287   0.847   1.134
   62    HB   THR   7           HB       THR   7  -4.213   3.304  -0.301
   63    HG1  THR   7           HG1      THR   7  -6.391   2.568   1.527
   64   1HG2  THR   7          1HG2      THR   7  -6.803   3.542  -0.861
   65   2HG2  THR   7          2HG2      THR   7  -5.747   2.652  -1.985
   66   3HG2  THR   7          3HG2      THR   7  -6.774   1.762  -0.834
   67    H    IYR   8           H        IYR   8  -4.235   1.926  -2.045
   68    HA   IYR   8           HA       IYR   8  -5.093  -0.125  -3.592
   69   1HB   IYR   8          1HB       IYR   8  -2.726   0.366  -4.807
   70   2HB   IYR   8          2HB       IYR   8  -3.984   1.568  -4.805
   71    HD   IYR   8           HD       IYR   8  -3.607   3.741  -4.024
   72    HF   IYR   8           HF       IYR   8  -0.206   5.768  -1.956
   73    HG   IYR   8           HG       IYR   8   0.612   2.315  -1.866
   74    HH   IYR   8           HH       IYR   8  -0.888   0.622  -2.857
   75    H    THR   9           H        THR   9  -2.162  -0.183  -1.477
   76    HA   THR   9           HA       THR   9  -1.027  -2.501  -2.511
   77    HB   THR   9           HB       THR   9   0.165  -2.515  -0.329
   78    HG1  THR   9           HG1      THR   9  -1.989  -0.604   0.247
   79   1HG2  THR   9          1HG2      THR   9   0.501   0.113  -0.091
   80   2HG2  THR   9          2HG2      THR   9   1.094  -0.711  -1.552
   81   3HG2  THR   9          3HG2      THR   9  -0.448   0.176  -1.596
   82    H    SER  10           H        SER  10  -0.867  -4.657  -1.387
   83    HA   SER  10           HA       SER  10  -3.330  -5.941  -1.429
   84   1HB   SER  10          1HB       SER  10  -1.083  -7.063  -1.632
   85   2HB   SER  10          2HB       SER  10  -0.722  -6.725   0.052
   86    HG   SER  10           HG       SER  10  -2.559  -8.024   0.614
   87    H    CYS  11           H        CYS  11  -1.392  -5.142   1.554
   88    HA   CYS  11           HA       CYS  11  -3.645  -4.158   2.892
   89   1HB   CYS  11          1HB       CYS  11  -4.357  -5.843   4.266
   90   2HB   CYS  11          2HB       CYS  11  -4.093  -6.704   2.762
  Start of MODEL    4
    1   1H    CYS   1          1H        CYS   1   3.921  -7.568   4.397
    2   2H    CYS   1          2H        CYS   1   3.920  -9.215   4.064
    3    HA   CYS   1           HA       CYS   1   2.684  -8.644   2.007
    4   1HB   CYS   1          1HB       CYS   1   1.860  -9.680   4.265
    5   2HB   CYS   1          2HB       CYS   1   1.062  -8.135   4.479
    6    H    LYS   2           H        LYS   2   3.962  -6.460   1.550
    7    HA   LYS   2           HA       LYS   2   2.120  -4.464   1.135
    8   1HB   LYS   2          1HB       LYS   2   2.025  -3.148   2.932
    9   2HB   LYS   2          2HB       LYS   2   2.714  -4.486   3.828
   10   1HG   LYS   2          1HG       LYS   2   4.188  -2.716   4.337
   11   2HG   LYS   2          2HG       LYS   2   5.036  -3.561   3.059
   12   1HD   LYS   2          1HD       LYS   2   4.649  -1.882   1.486
   13   2HD   LYS   2          2HD       LYS   2   3.132  -1.394   2.212
   14   1HE   LYS   2          1HE       LYS   2   4.186   0.276   3.324
   15   2HE   LYS   2          2HE       LYS   2   5.184  -0.898   4.162
   16   1HZ   LYS   2          1HZ       LYS   2   6.733   0.362   2.992
   17   2HZ   LYS   2          2HZ       LYS   2   6.533  -0.878   1.956
   18    H    PHE   3           H        PHE   3   2.952  -3.066  -0.389
   19    HA   PHE   3           HA       PHE   3   5.793  -3.452  -0.957
   20   1HB   PHE   3          1HB       PHE   3   3.259  -3.183  -2.436
   21   2HB   PHE   3          2HB       PHE   3   4.382  -1.950  -2.976
   22    HD1  PHE   3           HD1      PHE   3   4.088  -5.617  -2.449
   23    HD2  PHE   3           HD2      PHE   3   6.062  -2.477  -4.513
   24    HE1  PHE   3           HE1      PHE   3   5.232  -7.302  -3.920
   25    HE2  PHE   3           HE2      PHE   3   7.204  -4.160  -5.984
   26    HZ   PHE   3           HZ       PHE   3   6.776  -6.552  -5.668
   27    H    ALA   4           H        ALA   4   3.308  -0.803  -1.238
   28    HA   ALA   4           HA       ALA   4   4.704   0.998   0.359
   29   1HB   ALA   4          1HB       ALA   4   5.630   2.504  -1.380
   30   2HB   ALA   4          2HB       ALA   4   6.425   0.912  -1.395
   31   3HB   ALA   4          3HB       ALA   4   5.206   1.310  -2.629
   32    H    DTR   5           H        DTR   5   2.592   1.388   1.115
   33    HA   DTR   5           HA       DTR   5   0.562   2.094  -0.772
   34   1HB   DTR   5          1HB       DTR   5   1.037   4.344  -0.702
   35   2HB   DTR   5          2HB       DTR   5   0.647   4.325   1.007
   36    HD1  DTR   5           HD1      DTR   5   3.323   5.553  -1.013
   37    HE1  DTR   5           HE1      DTR   5   5.680   5.682   0.167
   38    HZ2  DTR   5           HZ2      DTR   5   6.763   4.499   2.527
   39    HH2  DTR   5           HH2      DTR   5   6.154   2.960   4.430
   40    HZ3  DTR   5           HZ3      DTR   5   3.912   1.994   4.543
   41    HE3  DTR   5           HE3      DTR   5   2.145   2.457   2.840
   42    H    IAM   6           H        IAM   6  -1.326   3.185   0.916
   43    HA   IAM   6           HA       IAM   6  -1.431   1.201   3.078
   44    HB   IAM   6           HB       IAM   6  -1.048   3.659   3.748
   45    HD1  IAM   6           HD1      IAM   6  -4.559   4.001   4.116
   46    HE1  IAM   6           HE1      IAM   6  -5.924   5.862   3.125
   47    HE2  IAM   6           HE2      IAM   6  -2.686   6.875   0.572
   48    HD2  IAM   6           HD2      IAM   6  -1.324   5.014   1.565
   49   1HT   IAM   6          1HT       IAM   6  -4.797   8.550   1.478
   50   2HT   IAM   6          2HT       IAM   6  -6.223   7.540   1.541
   51    HH   IAM   6           HH       IAM   6  -5.517   6.626  -0.740
   52    HI   IAM   6           HI       IAM   6  -4.166   9.304  -0.502
   53   1HB   IAM   6          1HB       IAM   6  -2.500   2.957   4.430
   54   1HK1  IAM   6          1HK1      IAM   6  -6.517   8.702  -2.308
   55   2HK1  IAM   6          2HK1      IAM   6  -6.561   9.740  -0.903
   56   3HK1  IAM   6          3HK1      IAM   6  -5.610  10.196  -2.295
   57   1HK2  IAM   6          1HK2      IAM   6  -3.007   7.589  -1.847
   58   2HK2  IAM   6          2HK2      IAM   6  -4.417   7.432  -2.866
   59   3HK2  IAM   6          3HK2      IAM   6  -3.510   8.925  -2.854
   60    H    THR   7           H        THR   7  -3.294   3.331   0.821
   61    HA   THR   7           HA       THR   7  -5.788   2.132   1.328
   62    HB   THR   7           HB       THR   7  -4.637   3.705  -1.032
   63    HG1  THR   7           HG1      THR   7  -6.344   4.219   1.302
   64   1HG2  THR   7          1HG2      THR   7  -7.227   4.302  -1.157
   65   2HG2  THR   7          2HG2      THR   7  -6.629   2.845  -1.982
   66   3HG2  THR   7          3HG2      THR   7  -7.433   2.705  -0.400
   67    H    IYR   8           H        IYR   8  -5.153   1.983  -2.044
   68    HA   IYR   8           HA       IYR   8  -6.082  -0.508  -2.609
   69   1HB   IYR   8          1HB       IYR   8  -4.034  -0.412  -4.357
   70   2HB   IYR   8          2HB       IYR   8  -5.356   0.713  -4.502
   71    HD   IYR   8           HD       IYR   8  -4.141   2.373  -5.723
   72    HF   IYR   8           HF       IYR   8  -1.053   5.363  -4.510
   73    HG   IYR   8           HG       IYR   8  -1.198   3.070  -1.805
   74    HH   IYR   8           HH       IYR   8  -2.742   1.144  -1.848
   75    H    THR   9           H        THR   9  -2.585  -0.412  -3.058
   76    HA   THR   9           HA       THR   9  -1.112  -2.080  -2.727
   77    HB   THR   9           HB       THR   9  -0.479  -2.212  -0.359
   78    HG1  THR   9           HG1      THR   9  -3.228  -1.218  -0.075
   79   1HG2  THR   9          1HG2      THR   9  -1.124   0.252   0.411
   80   2HG2  THR   9          2HG2      THR   9   0.001   0.032  -0.950
   81   3HG2  THR   9          3HG2      THR   9  -1.709   0.413  -1.262
   82    H    SER  10           H        SER  10  -0.903  -4.191  -0.897
   83    HA   SER  10           HA       SER  10  -3.177  -5.884  -1.784
   84   1HB   SER  10          1HB       SER  10  -0.688  -6.250  -2.680
   85   2HB   SER  10          2HB       SER  10  -0.356  -6.903  -1.083
   86    HG   SER  10           HG       SER  10  -2.086  -8.406  -1.437
   87    H    CYS  11           H        CYS  11  -1.405  -4.514   0.900
   88    HA   CYS  11           HA       CYS  11  -3.281  -5.437   2.723
   89   1HB   CYS  11          1HB       CYS  11  -1.231  -6.765   3.976
   90   2HB   CYS  11          2HB       CYS  11  -2.608  -7.497   3.179
  Start of MODEL    5
    1   1H    CYS   1          1H        CYS   1   3.206  -8.039   1.619
    2   2H    CYS   1          2H        CYS   1   3.217  -7.388   3.171
    3    HA   CYS   1           HA       CYS   1   1.115  -7.598   1.230
    4   1HB   CYS   1          1HB       CYS   1   0.071  -8.910   2.866
    5   2HB   CYS   1          2HB       CYS   1   0.707  -7.950   4.187
    6    H    LYS   2           H        LYS   2   2.970  -5.781   0.906
    7    HA   LYS   2           HA       LYS   2   1.781  -3.340   1.292
    8   1HB   LYS   2          1HB       LYS   2   2.776  -4.191   3.740
    9   2HB   LYS   2          2HB       LYS   2   4.043  -3.139   3.141
   10   1HG   LYS   2          1HG       LYS   2   1.127  -2.284   3.032
   11   2HG   LYS   2          2HG       LYS   2   2.072  -2.070   4.491
   12   1HD   LYS   2          1HD       LYS   2   3.666  -1.120   2.286
   13   2HD   LYS   2          2HD       LYS   2   2.063  -0.439   2.104
   14   1HE   LYS   2          1HE       LYS   2   2.771   1.134   3.604
   15   2HE   LYS   2          2HE       LYS   2   2.459  -0.094   4.815
   16   1HZ   LYS   2          1HZ       LYS   2   4.668   0.473   5.206
   17   2HZ   LYS   2          2HZ       LYS   2   4.872  -0.832   4.254
   18    H    PHE   3           H        PHE   3   2.453  -2.662  -0.684
   19    HA   PHE   3           HA       PHE   3   5.142  -3.273  -1.529
   20   1HB   PHE   3          1HB       PHE   3   2.513  -2.526  -2.621
   21   2HB   PHE   3          2HB       PHE   3   3.735  -1.458  -3.282
   22    HD1  PHE   3           HD1      PHE   3   5.764  -2.522  -4.412
   23    HD2  PHE   3           HD2      PHE   3   2.241  -4.694  -3.472
   24    HE1  PHE   3           HE1      PHE   3   6.403  -4.285  -6.083
   25    HE2  PHE   3           HE2      PHE   3   2.882  -6.457  -5.139
   26    HZ   PHE   3           HZ       PHE   3   4.954  -6.231  -6.427
   27    H    ALA   4           H        ALA   4   3.141  -0.230  -1.431
   28    HA   ALA   4           HA       ALA   4   5.026   1.234   0.010
   29   1HB   ALA   4          1HB       ALA   4   5.957   2.640  -1.807
   30   2HB   ALA   4          2HB       ALA   4   6.456   0.938  -1.967
   31   3HB   ALA   4          3HB       ALA   4   5.170   1.592  -3.011
   32    H    DTR   5           H        DTR   5   2.973   1.733   1.005
   33    HA   DTR   5           HA       DTR   5   0.931   2.929  -0.555
   34   1HB   DTR   5          1HB       DTR   5   2.061   4.971  -0.569
   35   2HB   DTR   5          2HB       DTR   5   1.381   5.110   1.042
   36    HD1  DTR   5           HD1      DTR   5   3.121   4.745   3.132
   37    HE1  DTR   5           HE1      DTR   5   5.743   4.903   3.387
   38    HZ2  DTR   5           HZ2      DTR   5   7.902   4.906   1.521
   39    HH2  DTR   5           HH2      DTR   5   8.384   4.781  -0.952
   40    HZ3  DTR   5           HZ3      DTR   5   6.537   4.586  -2.541
   41    HE3  DTR   5           HE3      DTR   5   4.143   4.498  -1.841
   42    H    IAM   6           H        IAM   6  -0.932   2.338   0.496
   43    HA   IAM   6           HA       IAM   6  -0.817   1.015   2.951
   44    HB   IAM   6           HB       IAM   6  -0.502   3.358   3.797
   45    HD1  IAM   6           HD1      IAM   6  -0.588   4.599   1.409
   46    HE1  IAM   6           HE1      IAM   6  -1.710   6.583   0.358
   47    HE2  IAM   6           HE2      IAM   6  -4.988   6.134   3.016
   48    HD2  IAM   6           HD2      IAM   6  -3.865   4.149   4.066
   49   1HT   IAM   6          1HT       IAM   6  -4.570   7.382   0.074
   50   2HT   IAM   6          2HT       IAM   6  -3.368   8.439   0.782
   51    HH   IAM   6           HH       IAM   6  -5.924   7.641   2.186
   52    HI   IAM   6           HI       IAM   6  -5.081  10.299   1.668
   53   1HB   IAM   6          1HB       IAM   6  -2.062   2.741   4.299
   54   1HK1  IAM   6          1HK1      IAM   6  -3.467   9.033   3.891
   55   2HK1  IAM   6          2HK1      IAM   6  -2.825   9.572   2.359
   56   3HK1  IAM   6          3HK1      IAM   6  -3.474  10.735   3.491
   57   1HK2  IAM   6          1HK2      IAM   6  -7.022   9.726   3.080
   58   2HK2  IAM   6          2HK2      IAM   6  -5.946   9.125   4.317
   59   3HK2  IAM   6          3HK2      IAM   6  -5.952  10.824   3.917
   60    H    THR   7           H        THR   7  -2.893   3.165   0.894
   61    HA   THR   7           HA       THR   7  -5.316   1.923   1.446
   62    HB   THR   7           HB       THR   7  -4.254   3.367  -1.039
   63    HG1  THR   7           HG1      THR   7  -5.838   4.029   1.343
   64   1HG2  THR   7          1HG2      THR   7  -6.840   3.986  -1.070
   65   2HG2  THR   7          2HG2      THR   7  -6.297   2.477  -1.841
   66   3HG2  THR   7          3HG2      THR   7  -7.023   2.435  -0.215
   67    H    IYR   8           H        IYR   8  -4.701   1.614  -1.937
   68    HA   IYR   8           HA       IYR   8  -5.671  -0.862  -2.418
   69   1HB   IYR   8          1HB       IYR   8  -3.521  -0.923  -4.065
   70   2HB   IYR   8          2HB       IYR   8  -4.829   0.190  -4.351
   71    HD   IYR   8           HD       IYR   8  -3.608   1.815  -5.584
   72    HF   IYR   8           HF       IYR   8  -0.543   4.853  -4.432
   73    HG   IYR   8           HG       IYR   8  -0.748   2.674  -1.638
   74    HH   IYR   8           HH       IYR   8  -2.291   0.747  -1.633
   75    H    THR   9           H        THR   9  -2.141  -0.883  -2.679
   76    HA   THR   9           HA       THR   9  -0.691  -2.500  -2.147
   77    HB   THR   9           HB       THR   9  -0.225  -2.505   0.173
   78    HG1  THR   9           HG1      THR   9  -3.150  -2.326   0.378
   79   1HG2  THR   9          1HG2      THR   9  -1.545  -0.431   1.192
   80   2HG2  THR   9          2HG2      THR   9  -0.355  -0.154  -0.102
   81   3HG2  THR   9          3HG2      THR   9  -2.092  -0.203  -0.487
   82    H    SER  10           H        SER  10  -0.750  -4.677  -0.347
   83    HA   SER  10           HA       SER  10  -2.405  -6.485  -1.928
   84   1HB   SER  10          1HB       SER  10   0.109  -6.801  -1.095
   85   2HB   SER  10          2HB       SER  10  -0.598  -7.234   0.453
   86    HG   SER  10           HG       SER  10  -1.798  -8.878  -0.658
   87    H    CYS  11           H        CYS  11  -2.211  -5.181   1.425
   88    HA   CYS  11           HA       CYS  11  -4.929  -5.467   1.828
   89   1HB   CYS  11          1HB       CYS  11  -5.020  -7.299   3.461
   90   2HB   CYS  11          2HB       CYS  11  -4.664  -7.842   1.834
  Start of MODEL    6
    1   1H    CYS   1          1H        CYS   1   4.272  -7.007   3.271
    2   2H    CYS   1          2H        CYS   1   3.750  -7.142   4.864
    3    HA   CYS   1           HA       CYS   1   2.077  -7.766   2.568
    4   1HB   CYS   1          1HB       CYS   1   1.620  -8.544   5.021
    5   2HB   CYS   1          2HB       CYS   1   1.108  -6.885   5.268
    6    H    LYS   2           H        LYS   2   3.483  -5.829   1.653
    7    HA   LYS   2           HA       LYS   2   1.874  -3.603   1.486
    8   1HB   LYS   2          1HB       LYS   2   2.400  -2.191   3.131
    9   2HB   LYS   2          2HB       LYS   2   3.103  -3.565   3.958
   10   1HG   LYS   2          1HG       LYS   2   4.875  -2.004   3.942
   11   2HG   LYS   2          2HG       LYS   2   5.268  -3.050   2.593
   12   1HD   LYS   2          1HD       LYS   2   4.755  -1.436   0.995
   13   2HD   LYS   2          2HD       LYS   2   3.519  -0.687   1.983
   14   1HE   LYS   2          1HE       LYS   2   5.257   0.915   2.020
   15   2HE   LYS   2          2HE       LYS   2   5.477   0.071   3.539
   16   1HZ   LYS   2          1HZ       LYS   2   7.598   0.040   2.614
   17   2HZ   LYS   2          2HZ       LYS   2   7.057  -1.419   2.137
   18    H    PHE   3           H        PHE   3   2.481  -2.464  -0.324
   19    HA   PHE   3           HA       PHE   3   5.017  -3.313  -1.499
   20   1HB   PHE   3          1HB       PHE   3   2.259  -2.702  -2.360
   21   2HB   PHE   3          2HB       PHE   3   3.396  -1.730  -3.273
   22    HD1  PHE   3           HD1      PHE   3   3.874  -2.618  -5.332
   23    HD2  PHE   3           HD2      PHE   3   3.326  -5.271  -2.066
   24    HE1  PHE   3           HE1      PHE   3   4.334  -4.572  -6.841
   25    HE2  PHE   3           HE2      PHE   3   3.787  -7.225  -3.573
   26    HZ   PHE   3           HZ       PHE   3   4.284  -6.851  -5.944
   27    H    ALA   4           H        ALA   4   2.935  -0.326  -1.349
   28    HA   ALA   4           HA       ALA   4   5.003   1.292  -0.376
   29   1HB   ALA   4          1HB       ALA   4   5.479   2.604  -2.426
   30   2HB   ALA   4          2HB       ALA   4   6.015   0.914  -2.586
   31   3HB   ALA   4          3HB       ALA   4   4.514   1.451  -3.378
   32    H    DTR   5           H        DTR   5   3.140   1.742   0.981
   33    HA   DTR   5           HA       DTR   5   0.927   3.043  -0.351
   34   1HB   DTR   5          1HB       DTR   5   1.345   5.149   0.670
   35   2HB   DTR   5          2HB       DTR   5   2.246   4.436   1.993
   36    HD1  DTR   5           HD1      DTR   5   2.814   6.261  -1.203
   37    HE1  DTR   5           HE1      DTR   5   5.353   6.345  -1.915
   38    HZ2  DTR   5           HZ2      DTR   5   7.688   4.956  -1.040
   39    HH2  DTR   5           HH2      DTR   5   8.448   3.202   0.603
   40    HZ3  DTR   5           HZ3      DTR   5   6.824   2.150   2.099
   41    HE3  DTR   5           HE3      DTR   5   4.396   2.729   2.092
   42    H    IAM   6           H        IAM   6  -0.998   2.595   0.735
   43    HA   IAM   6           HA       IAM   6  -0.828   0.719   2.873
   44    HB   IAM   6           HB       IAM   6  -0.568   3.104   3.895
   45    HD1  IAM   6           HD1      IAM   6  -4.066   2.916   4.542
   46    HE1  IAM   6           HE1      IAM   6  -5.711   4.734   3.999
   47    HE2  IAM   6           HE2      IAM   6  -2.821   6.606   1.518
   48    HD2  IAM   6           HD2      IAM   6  -1.176   4.789   2.063
   49   1HT   IAM   6          1HT       IAM   6  -5.611   7.415   3.287
   50   2HT   IAM   6          2HT       IAM   6  -6.250   6.449   1.977
   51    HH   IAM   6           HH       IAM   6  -3.996   8.437   1.699
   52    HI   IAM   6           HI       IAM   6  -4.766   8.619  -0.518
   53   1HB   IAM   6          1HB       IAM   6  -1.862   2.132   4.564
   54   1HK1  IAM   6          1HK1      IAM   6  -7.272   7.314   0.562
   55   2HK1  IAM   6          2HK1      IAM   6  -6.978   9.035   0.494
   56   3HK1  IAM   6          3HK1      IAM   6  -7.137   8.117  -0.985
   57   1HK2  IAM   6          1HK2      IAM   6  -3.915   6.307  -0.658
   58   2HK2  IAM   6          2HK2      IAM   6  -5.462   5.702  -0.119
   59   3HK2  IAM   6          3HK2      IAM   6  -5.328   6.506  -1.664
   60    H    THR   7           H        THR   7  -2.871   3.085   1.051
   61    HA   THR   7           HA       THR   7  -5.318   1.849   1.427
   62    HB   THR   7           HB       THR   7  -4.154   3.440  -0.918
   63    HG1  THR   7           HG1      THR   7  -5.814   3.959   1.448
   64   1HG2  THR   7          1HG2      THR   7  -6.729   4.101  -0.996
   65   2HG2  THR   7          2HG2      THR   7  -6.178   2.642  -1.852
   66   3HG2  THR   7          3HG2      THR   7  -6.963   2.496  -0.259
   67    H    IYR   8           H        IYR   8  -4.605   1.756  -1.953
   68    HA   IYR   8           HA       IYR   8  -5.610  -0.666  -2.624
   69   1HB   IYR   8          1HB       IYR   8  -3.423  -0.650  -4.222
   70   2HB   IYR   8          2HB       IYR   8  -4.706   0.502  -4.460
   71    HD   IYR   8           HD       IYR   8  -3.430   2.185  -5.552
   72    HF   IYR   8           HF       IYR   8  -0.348   5.084  -4.124
   73    HG   IYR   8           HG       IYR   8  -0.655   2.726  -1.490
   74    HH   IYR   8           HH       IYR   8  -2.229   0.830  -1.651
   75    H    THR   9           H        THR   9  -2.076  -0.728  -2.807
   76    HA   THR   9           HA       THR   9  -0.727  -2.496  -2.443
   77    HB   THR   9           HB       THR   9  -0.165  -2.602  -0.103
   78    HG1  THR   9           HG1      THR   9  -2.986  -1.833   0.176
   79   1HG2  THR   9          1HG2      THR   9  -1.006  -0.252   0.814
   80   2HG2  THR   9          2HG2      THR   9   0.159  -0.295  -0.529
   81   3HG2  THR   9          3HG2      THR   9  -1.569  -0.019  -0.858
   82    H    SER  10           H        SER  10  -0.828  -4.610  -0.527
   83    HA   SER  10           HA       SER  10  -2.718  -6.339  -1.949
   84   1HB   SER  10          1HB       SER  10  -0.133  -6.770  -1.312
   85   2HB   SER  10          2HB       SER  10  -0.776  -7.235   0.254
   86    HG   SER  10           HG       SER  10  -2.122  -8.764  -0.855
   87    H    CYS  11           H        CYS  11  -1.931  -5.357   1.464
   88    HA   CYS  11           HA       CYS  11  -4.574  -6.392   2.167
   89   1HB   CYS  11          1HB       CYS  11  -3.545  -6.095   4.559
   90   2HB   CYS  11          2HB       CYS  11  -3.219  -7.519   3.593
  Start of MODEL    7
    1   1H    CYS   1          1H        CYS   1   5.643  -7.243   3.341
    2   2H    CYS   1          2H        CYS   1   5.694  -5.796   2.487
    3    HA   CYS   1           HA       CYS   1   3.530  -7.183   3.354
    4   1HB   CYS   1          1HB       CYS   1   4.162  -5.833   5.515
    5   2HB   CYS   1          2HB       CYS   1   3.434  -4.486   4.661
    6    H    LYS   2           H        LYS   2   4.103  -6.766   0.898
    7    HA   LYS   2           HA       LYS   2   3.334  -5.931  -1.005
    8   1HB   LYS   2          1HB       LYS   2   1.409  -4.935   0.906
    9   2HB   LYS   2          2HB       LYS   2   1.679  -3.736  -0.342
   10   1HG   LYS   2          1HG       LYS   2   1.061  -6.678  -0.887
   11   2HG   LYS   2          2HG       LYS   2  -0.133  -5.396  -0.915
   12   1HD   LYS   2          1HD       LYS   2   2.365  -5.413  -2.671
   13   2HD   LYS   2          2HD       LYS   2   0.809  -6.021  -3.198
   14   1HE   LYS   2          1HE       LYS   2   0.671  -3.302  -2.013
   15   2HE   LYS   2          2HE       LYS   2   1.672  -3.386  -3.448
   16   1HZ   LYS   2          1HZ       LYS   2  -0.452  -3.073  -4.312
   17   2HZ   LYS   2          2HZ       LYS   2  -0.339  -4.694  -4.410
   18    H    PHE   3           H        PHE   3   3.437  -3.815  -2.366
   19    HA   PHE   3           HA       PHE   3   5.903  -2.801  -2.339
   20   1HB   PHE   3          1HB       PHE   3   3.270  -2.189  -3.421
   21   2HB   PHE   3          2HB       PHE   3   4.007  -0.667  -2.962
   22    HD1  PHE   3           HD1      PHE   3   6.475  -0.319  -3.800
   23    HD2  PHE   3           HD2      PHE   3   3.735  -3.072  -5.509
   24    HE1  PHE   3           HE1      PHE   3   7.801  -0.315  -5.934
   25    HE2  PHE   3           HE2      PHE   3   5.061  -3.070  -7.641
   26    HZ   PHE   3           HZ       PHE   3   7.076  -1.690  -7.827
   27    H    ALA   4           H        ALA   4   3.159  -0.733  -1.157
   28    HA   ALA   4           HA       ALA   4   3.932  -0.192   1.348
   29   1HB   ALA   4          1HB       ALA   4   5.396   1.802   1.198
   30   2HB   ALA   4          2HB       ALA   4   6.189   0.352   0.539
   31   3HB   ALA   4          3HB       ALA   4   5.511   1.577  -0.563
   32    H    DTR   5           H        DTR   5   2.092   0.751   2.058
   33    HA   DTR   5           HA       DTR   5   0.482   2.178   0.162
   34   1HB   DTR   5          1HB       DTR   5   0.989   4.287   0.950
   35   2HB   DTR   5          2HB       DTR   5   0.750   3.776   2.609
   36    HD1  DTR   5           HD1      DTR   5   3.405   5.178   0.563
   37    HE1  DTR   5           HE1      DTR   5   5.839   4.796   1.509
   38    HZ2  DTR   5           HZ2      DTR   5   6.928   3.050   3.487
   39    HH2  DTR   5           HH2      DTR   5   6.263   1.243   5.115
   40    HZ3  DTR   5           HZ3      DTR   5   3.928   0.538   5.262
   41    HE3  DTR   5           HE3      DTR   5   2.116   1.531   3.861
   42    H    IAM   6           H        IAM   6  -1.736   2.080   0.779
   43    HA   IAM   6           HA       IAM   6  -2.269   0.141   2.827
   44    HB   IAM   6           HB       IAM   6  -2.115   2.494   3.922
   45    HD1  IAM   6           HD1      IAM   6  -5.635   2.693   3.676
   46    HE1  IAM   6           HE1      IAM   6  -6.898   4.644   2.727
   47    HE2  IAM   6           HE2      IAM   6  -3.323   6.095   0.958
   48    HD2  IAM   6           HD2      IAM   6  -2.062   4.144   1.909
   49   1HT   IAM   6          1HT       IAM   6  -6.787   6.894   1.838
   50   2HT   IAM   6          2HT       IAM   6  -6.301   6.426   0.223
   51    HH   IAM   6           HH       IAM   6  -4.348   7.905   0.388
   52    HI   IAM   6           HI       IAM   6  -5.935   9.617   1.821
   53   1HB   IAM   6          1HB       IAM   6  -3.624   1.647   4.187
   54   1HK1  IAM   6          1HK1      IAM   6  -3.071   8.980   2.563
   55   2HK1  IAM   6          2HK1      IAM   6  -3.568  10.084   1.302
   56   3HK1  IAM   6          3HK1      IAM   6  -3.918  10.454   2.973
   57   1HK2  IAM   6          1HK2      IAM   6  -6.492   7.815   3.415
   58   2HK2  IAM   6          2HK2      IAM   6  -4.800   7.642   3.811
   59   3HK2  IAM   6          3HK2      IAM   6  -5.644   9.113   4.221
   60    H    THR   7           H        THR   7  -3.574   2.636   0.553
   61    HA   THR   7           HA       THR   7  -6.057   1.272   0.219
   62    HB   THR   7           HB       THR   7  -4.590   3.560  -1.174
   63    HG1  THR   7           HG1      THR   7  -7.003   3.145   0.449
   64   1HG2  THR   7          1HG2      THR   7  -7.076   3.943  -2.038
   65   2HG2  THR   7          2HG2      THR   7  -5.986   2.886  -2.965
   66   3HG2  THR   7          3HG2      THR   7  -7.200   2.175  -1.874
   67    H    IYR   8           H        IYR   8  -4.487   2.134  -2.769
   68    HA   IYR   8           HA       IYR   8  -5.067  -0.057  -4.272
   69   1HB   IYR   8          1HB       IYR   8  -2.558   0.473  -5.168
   70   2HB   IYR   8          2HB       IYR   8  -3.866   1.582  -5.462
   71    HD   IYR   8           HD       IYR   8  -3.648   3.836  -4.938
   72    HF   IYR   8           HF       IYR   8  -0.771   6.245  -2.517
   73    HG   IYR   8           HG       IYR   8   0.091   2.870  -1.844
   74    HH   IYR   8           HH       IYR   8  -1.144   1.004  -2.889
   75    H    THR   9           H        THR   9  -2.562   0.136  -1.696
   76    HA   THR   9           HA       THR   9  -1.254  -2.261  -2.449
   77    HB   THR   9           HB       THR   9  -0.313  -1.987  -0.085
   78    HG1  THR   9           HG1      THR   9  -2.208   0.244  -0.318
   79   1HG2  THR   9          1HG2      THR   9   0.382   0.549  -0.489
   80   2HG2  THR   9          2HG2      THR   9   0.990  -0.707  -1.593
   81   3HG2  THR   9          3HG2      THR   9  -0.393   0.306  -2.073
   82    H    SER  10           H        SER  10  -1.105  -3.816  -0.161
   83    HA   SER  10           HA       SER  10  -3.876  -4.880  -0.029
   84   1HB   SER  10          1HB       SER  10  -1.944  -6.225  -1.239
   85   2HB   SER  10          2HB       SER  10  -1.273  -6.494   0.362
   86    HG   SER  10           HG       SER  10  -3.304  -7.447   0.954
   87    H    CYS  11           H        CYS  11  -0.753  -4.514   1.801
   88    HA   CYS  11           HA       CYS  11  -1.515  -5.411   4.205
   89   1HB   CYS  11          1HB       CYS  11   0.645  -4.126   3.303
   90   2HB   CYS  11          2HB       CYS  11  -0.082  -2.798   4.185
  Start of MODEL    8
    1   1H    CYS   1          1H        CYS   1   3.569  -3.786   3.937
    2   2H    CYS   1          2H        CYS   1   3.330  -4.310   5.518
    3    HA   CYS   1           HA       CYS   1   4.068  -6.499   4.106
    4   1HB   CYS   1          1HB       CYS   1   2.632  -6.606   6.007
    5   2HB   CYS   1          2HB       CYS   1   1.425  -5.589   5.245
    6    H    LYS   2           H        LYS   2   4.437  -4.610   2.149
    7    HA   LYS   2           HA       LYS   2   3.244  -5.563  -0.052
    8   1HB   LYS   2          1HB       LYS   2   1.302  -4.018   1.446
    9   2HB   LYS   2          2HB       LYS   2   1.590  -3.285  -0.118
   10   1HG   LYS   2          1HG       LYS   2   0.964  -6.247   0.298
   11   2HG   LYS   2          2HG       LYS   2  -0.229  -5.040  -0.140
   12   1HD   LYS   2          1HD       LYS   2   2.271  -5.658  -1.786
   13   2HD   LYS   2          2HD       LYS   2   0.686  -6.327  -2.116
   14   1HE   LYS   2          1HE       LYS   2   0.553  -3.408  -1.817
   15   2HE   LYS   2          2HE       LYS   2   1.711  -3.861  -3.053
   16   1HZ   LYS   2          1HZ       LYS   2  -0.296  -3.836  -4.205
   17   2HZ   LYS   2          2HZ       LYS   2  -0.194  -5.421  -3.843
   18    H    PHE   3           H        PHE   3   3.306  -3.851  -1.949
   19    HA   PHE   3           HA       PHE   3   5.770  -2.939  -2.283
   20   1HB   PHE   3          1HB       PHE   3   3.083  -2.444  -3.312
   21   2HB   PHE   3          2HB       PHE   3   3.929  -0.910  -3.277
   22    HD1  PHE   3           HD1      PHE   3   3.391  -3.887  -5.106
   23    HD2  PHE   3           HD2      PHE   3   6.289  -0.874  -4.376
   24    HE1  PHE   3           HE1      PHE   3   4.545  -4.475  -7.258
   25    HE2  PHE   3           HE2      PHE   3   7.442  -1.460  -6.528
   26    HZ   PHE   3           HZ       PHE   3   6.557  -3.255  -7.941
   27    H    ALA   4           H        ALA   4   3.108  -0.706  -1.186
   28    HA   ALA   4           HA       ALA   4   4.233   0.379   0.984
   29   1HB   ALA   4          1HB       ALA   4   5.507   2.354   0.193
   30   2HB   ALA   4          2HB       ALA   4   6.286   0.830  -0.292
   31   3HB   ALA   4          3HB       ALA   4   5.354   1.773  -1.481
   32    H    DTR   5           H        DTR   5   2.713   1.756   1.828
   33    HA   DTR   5           HA       DTR   5   0.708   2.692  -0.072
   34   1HB   DTR   5          1HB       DTR   5   1.091   4.893   0.557
   35   2HB   DTR   5          2HB       DTR   5   1.246   4.463   2.250
   36    HD1  DTR   5           HD1      DTR   5   3.675   4.645   3.224
   37    HE1  DTR   5           HE1      DTR   5   6.137   4.941   2.319
   38    HZ2  DTR   5           HZ2      DTR   5   7.285   4.930  -0.295
   39    HH2  DTR   5           HH2      DTR   5   6.670   4.674  -2.726
   40    HZ3  DTR   5           HZ3      DTR   5   4.339   4.293  -3.358
   41    HE3  DTR   5           HE3      DTR   5   2.488   4.137  -1.692
   42    H    IAM   6           H        IAM   6  -1.294   1.969   0.548
   43    HA   IAM   6           HA       IAM   6  -1.611   0.393   2.813
   44    HB   IAM   6           HB       IAM   6  -1.432   2.790   3.809
   45    HD1  IAM   6           HD1      IAM   6  -1.623   4.432   1.846
   46    HE1  IAM   6           HE1      IAM   6  -3.052   6.301   0.968
   47    HE2  IAM   6           HE2      IAM   6  -6.421   4.660   2.960
   48    HD2  IAM   6           HD2      IAM   6  -4.991   2.791   3.837
   49   1HT   IAM   6          1HT       IAM   6  -5.862   7.441   2.159
   50   2HT   IAM   6          2HT       IAM   6  -6.625   6.333   1.042
   51    HH   IAM   6           HH       IAM   6  -4.794   6.854  -0.608
   52    HI   IAM   6           HI       IAM   6  -4.573   9.093   1.387
   53   1HB   IAM   6          1HB       IAM   6  -2.871   1.900   4.260
   54   1HK1  IAM   6          1HK1      IAM   6  -5.622   9.395  -1.433
   55   2HK1  IAM   6          2HK1      IAM   6  -6.577   9.557   0.021
   56   3HK1  IAM   6          3HK1      IAM   6  -5.311  10.710  -0.326
   57   1HK2  IAM   6          1HK2      IAM   6  -2.490   8.374   0.276
   58   2HK2  IAM   6          2HK2      IAM   6  -3.209   8.696  -1.283
   59   3HK2  IAM   6          3HK2      IAM   6  -2.897  10.012  -0.176
   60    H    THR   7           H        THR   7  -3.272   2.784   0.655
   61    HA   THR   7           HA       THR   7  -5.735   1.409   0.632
   62    HB   THR   7           HB       THR   7  -4.371   3.518  -1.100
   63    HG1  THR   7           HG1      THR   7  -6.674   3.285   0.708
   64   1HG2  THR   7          1HG2      THR   7  -6.908   3.838  -1.836
   65   2HG2  THR   7          2HG2      THR   7  -5.882   2.684  -2.723
   66   3HG2  THR   7          3HG2      THR   7  -7.024   2.095  -1.490
   67    H    IYR   8           H        IYR   8  -4.377   1.912  -2.554
   68    HA   IYR   8           HA       IYR   8  -5.158  -0.369  -3.796
   69   1HB   IYR   8          1HB       IYR   8  -2.713  -0.091  -4.907
   70   2HB   IYR   8          2HB       IYR   8  -3.945   1.105  -5.187
   71    HD   IYR   8           HD       IYR   8  -3.595   3.375  -4.717
   72    HF   IYR   8           HF       IYR   8  -0.291   5.683  -2.793
   73    HG   IYR   8           HG       IYR   8   0.475   2.283  -2.125
   74    HH   IYR   8           HH       IYR   8  -0.987   0.463  -2.928
   75    H    THR   9           H        THR   9  -2.366  -0.067  -1.515
   76    HA   THR   9           HA       THR   9  -1.234  -2.560  -2.062
   77    HB   THR   9           HB       THR   9  -0.159  -2.180   0.173
   78    HG1  THR   9           HG1      THR   9  -2.199  -0.066   0.145
   79   1HG2  THR   9          1HG2      THR   9   0.350   0.407  -0.188
   80   2HG2  THR   9          2HG2      THR   9   0.956  -0.774  -1.374
   81   3HG2  THR   9          3HG2      THR   9  -0.515   0.164  -1.725
   82    H    SER  10           H        SER  10  -1.601  -4.631  -1.429
   83    HA   SER  10           HA       SER  10  -4.180  -5.420  -0.738
   84   1HB   SER  10          1HB       SER  10  -2.217  -6.813  -1.731
   85   2HB   SER  10          2HB       SER  10  -1.567  -6.955  -0.107
   86    HG   SER  10           HG       SER  10  -3.572  -7.940   0.513
   87    H    CYS  11           H        CYS  11  -1.272  -5.396   1.464
   88    HA   CYS  11           HA       CYS  11  -2.947  -5.774   3.717
   89   1HB   CYS  11          1HB       CYS  11  -0.031  -4.994   3.512
   90   2HB   CYS  11          2HB       CYS  11  -0.858  -5.382   5.008
  Start of MODEL    9
    1   1H    CYS   1          1H        CYS   1   5.990  -5.075   4.936
    2   2H    CYS   1          2H        CYS   1   5.839  -6.400   3.913
    3    HA   CYS   1           HA       CYS   1   3.745  -6.296   4.258
    4   1HB   CYS   1          1HB       CYS   1   4.395  -4.580   6.114
    5   2HB   CYS   1          2HB       CYS   1   3.723  -3.391   5.016
    6    H    LYS   2           H        LYS   2   4.310  -6.373   1.760
    7    HA   LYS   2           HA       LYS   2   3.596  -5.903  -0.278
    8   1HB   LYS   2          1HB       LYS   2   1.586  -4.687   1.395
    9   2HB   LYS   2          2HB       LYS   2   1.837  -3.697  -0.027
   10   1HG   LYS   2          1HG       LYS   2   1.351  -6.712  -0.091
   11   2HG   LYS   2          2HG       LYS   2   0.110  -5.506  -0.360
   12   1HD   LYS   2          1HD       LYS   2   2.655  -5.737  -2.034
   13   2HD   LYS   2          2HD       LYS   2   1.117  -6.442  -2.490
   14   1HE   LYS   2          1HE       LYS   2   0.114  -4.069  -2.268
   15   2HE   LYS   2          2HE       LYS   2   1.762  -3.482  -2.152
   16   1HZ   LYS   2          1HZ       LYS   2   1.339  -3.402  -4.426
   17   2HZ   LYS   2          2HZ       LYS   2   2.082  -4.847  -4.324
   18    H    PHE   3           H        PHE   3   3.618  -4.045  -1.991
   19    HA   PHE   3           HA       PHE   3   6.027  -2.954  -2.170
   20   1HB   PHE   3          1HB       PHE   3   3.354  -2.573  -3.258
   21   2HB   PHE   3          2HB       PHE   3   4.058  -0.981  -3.047
   22    HD1  PHE   3           HD1      PHE   3   3.962  -3.914  -5.084
   23    HD2  PHE   3           HD2      PHE   3   6.329  -0.526  -4.117
   24    HE1  PHE   3           HE1      PHE   3   5.238  -4.193  -7.228
   25    HE2  PHE   3           HE2      PHE   3   7.603  -0.803  -6.261
   26    HZ   PHE   3           HZ       PHE   3   7.043  -2.635  -7.790
   27    H    ALA   4           H        ALA   4   3.245  -0.825  -1.200
   28    HA   ALA   4           HA       ALA   4   4.069   0.103   1.167
   29   1HB   ALA   4          1HB       ALA   4   5.466   2.095   0.686
   30   2HB   ALA   4          2HB       ALA   4   6.285   0.586   0.216
   31   3HB   ALA   4          3HB       ALA   4   5.540   1.619  -1.027
   32    H    DTR   5           H        DTR   5   2.263   1.153   1.814
   33    HA   DTR   5           HA       DTR   5   0.506   2.173  -0.201
   34   1HB   DTR   5          1HB       DTR   5   1.009   4.400   0.118
   35   2HB   DTR   5          2HB       DTR   5   0.871   4.228   1.858
   36    HD1  DTR   5           HD1      DTR   5   3.378   5.238  -0.566
   37    HE1  DTR   5           HE1      DTR   5   5.867   5.086   0.295
   38    HZ2  DTR   5           HZ2      DTR   5   7.104   3.777   2.509
   39    HH2  DTR   5           HH2      DTR   5   6.574   2.312   4.492
   40    HZ3  DTR   5           HZ3      DTR   5   4.268   1.615   4.908
   41    HE3  DTR   5           HE3      DTR   5   2.361   2.288   3.444
   42    H    IAM   6           H        IAM   6  -1.676   2.300   0.625
   43    HA   IAM   6           HA       IAM   6  -2.043   0.700   2.980
   44    HB   IAM   6           HB       IAM   6  -1.753   3.208   3.659
   45    HD1  IAM   6           HD1      IAM   6  -5.277   3.392   3.817
   46    HE1  IAM   6           HE1      IAM   6  -6.671   5.177   2.732
   47    HE2  IAM   6           HE2      IAM   6  -3.356   6.298   0.328
   48    HD2  IAM   6           HD2      IAM   6  -1.965   4.514   1.415
   49   1HT   IAM   6          1HT       IAM   6  -6.772   7.165   1.437
   50   2HT   IAM   6          2HT       IAM   6  -6.302   6.574  -0.141
   51    HH   IAM   6           HH       IAM   6  -4.525   8.215  -0.245
   52    HI   IAM   6           HI       IAM   6  -5.820   9.982   1.283
   53   1HB   IAM   6          1HB       IAM   6  -3.208   2.422   4.235
   54   1HK1  IAM   6          1HK1      IAM   6  -3.033   9.075   2.030
   55   2HK1  IAM   6          2HK1      IAM   6  -3.418  10.221   0.768
   56   3HK1  IAM   6          3HK1      IAM   6  -3.736  10.622   2.439
   57   1HK2  IAM   6          1HK2      IAM   6  -6.551   8.242   2.874
   58   2HK2  IAM   6          2HK2      IAM   6  -4.883   7.906   3.273
   59   3HK2  IAM   6          3HK2      IAM   6  -5.584   9.453   3.683
   60    H    THR   7           H        THR   7  -3.485   2.834   0.445
   61    HA   THR   7           HA       THR   7  -5.991   1.414   0.541
   62    HB   THR   7           HB       THR   7  -4.773   3.680  -1.095
   63    HG1  THR   7           HG1      THR   7  -7.055   3.213   0.692
   64   1HG2  THR   7          1HG2      THR   7  -7.324   3.866  -1.824
   65   2HG2  THR   7          2HG2      THR   7  -6.226   2.824  -2.760
   66   3HG2  THR   7          3HG2      THR   7  -7.327   2.105  -1.560
   67    H    IYR   8           H        IYR   8  -4.704   2.136  -2.629
   68    HA   IYR   8           HA       IYR   8  -5.351  -0.098  -3.993
   69   1HB   IYR   8          1HB       IYR   8  -2.808   0.319  -4.946
   70   2HB   IYR   8          2HB       IYR   8  -4.134   1.374  -5.344
   71    HD   IYR   8           HD       IYR   8  -4.164   3.671  -4.756
   72    HF   IYR   8           HF       IYR   8  -1.225   6.346  -2.716
   73    HG   IYR   8           HG       IYR   8  -0.017   3.061  -2.124
   74    HH   IYR   8           HH       IYR   8  -1.211   1.086  -2.999
   75    H    THR   9           H        THR   9  -2.532   0.180  -1.727
   76    HA   THR   9           HA       THR   9  -1.280  -2.189  -2.327
   77    HB   THR   9           HB       THR   9  -0.354  -1.959  -0.044
   78    HG1  THR   9           HG1      THR   9  -2.662  -0.152   0.146
   79   1HG2  THR   9          1HG2      THR   9  -0.192   0.695   0.042
   80   2HG2  THR   9          2HG2      THR   9   0.612  -0.184  -1.278
   81   3HG2  THR   9          3HG2      THR   9  -0.962   0.601  -1.560
   82    H    SER  10           H        SER  10  -1.172  -4.049  -0.482
   83    HA   SER  10           HA       SER  10  -3.923  -5.142  -0.473
   84   1HB   SER  10          1HB       SER  10  -1.774  -6.280  -1.622
   85   2HB   SER  10          2HB       SER  10  -1.352  -6.755   0.016
   86    HG   SER  10           HG       SER  10  -3.435  -7.761   0.164
   87    H    CYS  11           H        CYS  11  -0.908  -5.147   1.579
   88    HA   CYS  11           HA       CYS  11  -2.422  -5.870   3.859
   89   1HB   CYS  11          1HB       CYS  11  -0.441  -6.100   4.927
   90   2HB   CYS  11          2HB       CYS  11   0.115  -6.228   3.271
  Start of MODEL   10
    1   1H    CYS   1          1H        CYS   1   5.536  -6.077   2.039
    2   2H    CYS   1          2H        CYS   1   5.547  -5.437   3.593
    3    HA   CYS   1           HA       CYS   1   3.414  -7.215   2.893
    4   1HB   CYS   1          1HB       CYS   1   3.884  -5.924   5.128
    5   2HB   CYS   1          2HB       CYS   1   3.130  -4.581   4.295
    6    H    LYS   2           H        LYS   2   4.074  -6.672   0.481
    7    HA   LYS   2           HA       LYS   2   3.336  -5.802  -1.420
    8   1HB   LYS   2          1HB       LYS   2   1.293  -4.981   0.437
    9   2HB   LYS   2          2HB       LYS   2   1.572  -3.695  -0.718
   10   1HG   LYS   2          1HG       LYS   2   1.067  -6.617  -1.455
   11   2HG   LYS   2          2HG       LYS   2  -0.143  -5.350  -1.506
   12   1HD   LYS   2          1HD       LYS   2   2.468  -5.242  -3.085
   13   2HD   LYS   2          2HD       LYS   2   0.971  -5.869  -3.744
   14   1HE   LYS   2          1HE       LYS   2   0.828  -3.157  -2.464
   15   2HE   LYS   2          2HE       LYS   2   1.710  -3.259  -3.975
   16   1HZ   LYS   2          1HZ       LYS   2  -0.473  -2.927  -4.667
   17   2HZ   LYS   2          2HZ       LYS   2  -0.386  -4.551  -4.764
   18    H    PHE   3           H        PHE   3   3.317  -3.561  -2.653
   19    HA   PHE   3           HA       PHE   3   5.754  -2.475  -2.561
   20   1HB   PHE   3          1HB       PHE   3   3.099  -1.878  -3.596
   21   2HB   PHE   3          2HB       PHE   3   3.787  -0.367  -3.033
   22    HD1  PHE   3           HD1      PHE   3   5.935   0.446  -4.008
   23    HD2  PHE   3           HD2      PHE   3   3.893  -2.925  -5.581
   24    HE1  PHE   3           HE1      PHE   3   7.254   0.640  -6.135
   25    HE2  PHE   3           HE2      PHE   3   5.212  -2.733  -7.707
   26    HZ   PHE   3           HZ       PHE   3   6.876  -0.951  -7.960
   27    H    ALA   4           H        ALA   4   2.952  -0.573  -1.248
   28    HA   ALA   4           HA       ALA   4   3.687  -0.182   1.291
   29   1HB   ALA   4          1HB       ALA   4   5.124   1.837   1.300
   30   2HB   ALA   4          2HB       ALA   4   5.946   0.446   0.553
   31   3HB   ALA   4          3HB       ALA   4   5.266   1.734  -0.471
   32    H    DTR   5           H        DTR   5   2.413   1.468   2.297
   33    HA   DTR   5           HA       DTR   5   0.583   2.733   0.397
   34   1HB   DTR   5          1HB       DTR   5   1.297   4.754   1.228
   35   2HB   DTR   5          2HB       DTR   5   0.840   4.258   2.845
   36    HD1  DTR   5           HD1      DTR   5   2.831   3.675   4.521
   37    HE1  DTR   5           HE1      DTR   5   5.469   3.742   4.461
   38    HZ2  DTR   5           HZ2      DTR   5   7.381   4.059   2.366
   39    HH2  DTR   5           HH2      DTR   5   7.546   4.388  -0.129
   40    HZ3  DTR   5           HZ3      DTR   5   5.512   4.522  -1.477
   41    HE3  DTR   5           HE3      DTR   5   3.222   4.343  -0.501
   42    H    IAM   6           H        IAM   6  -1.468   1.969   0.721
   43    HA   IAM   6           HA       IAM   6  -2.056   0.225   2.822
   44    HB   IAM   6           HB       IAM   6  -2.020   2.455   4.062
   45    HD1  IAM   6           HD1      IAM   6  -1.742   3.987   1.802
   46    HE1  IAM   6           HE1      IAM   6  -2.774   6.062   0.839
   47    HE2  IAM   6           HE2      IAM   6  -6.407   5.189   2.853
   48    HD2  IAM   6           HD2      IAM   6  -5.373   3.113   3.816
   49   1HT   IAM   6          1HT       IAM   6  -5.138   7.827   1.883
   50   2HT   IAM   6          2HT       IAM   6  -6.327   6.849   1.050
   51    HH   IAM   6           HH       IAM   6  -4.658   6.636  -0.856
   52    HI   IAM   6           HI       IAM   6  -3.641   8.715  -1.299
   53   1HB   IAM   6          1HB       IAM   6  -3.596   1.691   4.104
   54   1HK1  IAM   6          1HK1      IAM   6  -3.028   8.603   1.660
   55   2HK1  IAM   6          2HK1      IAM   6  -2.044   7.901   0.397
   56   3HK1  IAM   6          3HK1      IAM   6  -2.225   9.634   0.501
   57   1HK2  IAM   6          1HK2      IAM   6  -5.777   9.715  -0.571
   58   2HK2  IAM   6          2HK2      IAM   6  -5.232   9.675   1.087
   59   3HK2  IAM   6          3HK2      IAM   6  -4.429  10.707  -0.071
   60    H    THR   7           H        THR   7  -3.289   2.667   0.474
   61    HA   THR   7           HA       THR   7  -5.790   1.371   0.103
   62    HB   THR   7           HB       THR   7  -4.166   3.525  -1.313
   63    HG1  THR   7           HG1      THR   7  -6.742   3.233   0.069
   64   1HG2  THR   7          1HG2      THR   7  -6.542   3.890  -2.453
   65   2HG2  THR   7          2HG2      THR   7  -5.381   2.769  -3.201
   66   3HG2  THR   7          3HG2      THR   7  -6.714   2.136  -2.205
   67    H    IYR   8           H        IYR   8  -3.972   1.955  -2.834
   68    HA   IYR   8           HA       IYR   8  -4.599  -0.215  -4.302
   69   1HB   IYR   8          1HB       IYR   8  -1.856  -0.036  -4.750
   70   2HB   IYR   8          2HB       IYR   8  -3.023   1.038  -5.469
   71    HD   IYR   8           HD       IYR   8  -3.208   3.367  -4.862
   72    HF   IYR   8           HF       IYR   8  -0.531   6.060  -2.510
   73    HG   IYR   8           HG       IYR   8   0.584   2.781  -1.737
   74    HH   IYR   8           HH       IYR   8  -0.502   0.797  -2.728
   75    H    THR   9           H        THR   9  -1.979  -0.187  -1.767
   76    HA   THR   9           HA       THR   9  -1.108  -2.783  -2.195
   77    HB   THR   9           HB       THR   9  -0.128  -2.508   0.059
   78    HG1  THR   9           HG1      THR   9  -2.088  -0.320   0.076
   79   1HG2  THR   9          1HG2      THR   9   0.489   0.076  -0.099
   80   2HG2  THR   9          2HG2      THR   9   1.114  -1.044  -1.331
   81   3HG2  THR   9          3HG2      THR   9  -0.304  -0.030  -1.688
   82    H    SER  10           H        SER  10  -1.305  -4.357  -0.027
   83    HA   SER  10           HA       SER  10  -4.216  -4.942   0.081
   84   1HB   SER  10          1HB       SER  10  -2.476  -6.564  -1.122
   85   2HB   SER  10          2HB       SER  10  -1.947  -6.986   0.498
   86    HG   SER  10           HG       SER  10  -4.141  -7.576   0.965
   87    H    CYS  11           H        CYS  11  -1.157  -4.533   1.895
   88    HA   CYS  11           HA       CYS  11  -1.852  -5.555   4.300
   89   1HB   CYS  11          1HB       CYS  11   0.190  -3.989   3.325
   90   2HB   CYS  11          2HB       CYS  11  -0.557  -2.928   4.505