*HEADER    HORMONE/GROWTH FACTOR                   09-NOV-04   1XY5              
*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 1XY5    0                                                



#318-215-15.upl
 10 DBAT HA     11 SER  HN      2.96            #peak   344
 10 DBAT HG2    10 DBAT HH      3.98            #peak   538
 10 DBAT HG3    10 DBAT HH      3.73            #peak   537
 10 DBAT HN     10 DBAT HG2     5.22            #peak   326
 10 DBAT HN     10 DBAT HG3     3.67            #peak   325
 10 DBAT HN     10 DBAT HZ2     4.72            #peak   655
 10 DBAT HN     10 DBAT HZ3     5.28            #peak   654
 10 DBAT HZ2    10 DBAT HT2     2.43            #peak   591
 10 DBAT HZ3    10 DBAT HT2     2.40            #peak   590
 10 DBAT QB     10 DBAT HH      5.30            #peak   556
 10 DBAT QB     10 DBAT HZ3     6.35            #peak   676
 11 SER  HA     11 SER  HB2     2.55            #peak   196
 11 SER  HA     11 SER  HB3     2.59            #peak   197
 11 SER  HA     12 CYSS HB2     3.67            #peak   598
 11 SER  HA     12 CYSS HN      2.96            #peak   760
 11 SER  HB2    12 CYSS HB2     4.51            #peak   578
 11 SER  HB2    12 CYSS HB3     5.50            #peak   579
 11 SER  HB2    12 CYSS HN      3.83            #peak   757
 11 SER  HB3    12 CYSS HB2     4.91            #peak   583
 11 SER  HB3    12 CYSS HB3     5.50            #peak   582
 11 SER  HB3    12 CYSS HN      3.83            #peak   758
 11 SER  HN     11 SER  HA      2.90            #peak   205
 11 SER  HN     11 SER  HB3     4.04            #peak   207
 12 CYSS HN     12 CYSS HB2     3.55            #peak   761
 12 CYSS HN     12 CYSS HB3     3.55            #peak   762
  1 TYR  HA      1 TYR  HB2     2.43            #peak   212
  1 TYR  HA      1 TYR  HB3     2.71            #peak   213
  1 TYR  HA      1 TYR  QD      6.31            #peak   278
  1 TYR  HA      2 CYSS HN      3.17            #peak   412
  1 TYR  HB3     2 CYSS HN      5.50            #peak   707
  1 TYR  QD      3 LYS  HA      7.64            #peak   663
  1 TYR  QD      3 LYS  QB      8.52            #peak   566
  1 TYR  QD      3 LYS  QG      8.52            #peak   568
  1 TYR  QE      3 LYS  QB      8.51            #peak   569
  1 TYR  QE      3 LYS  QG      8.51            #peak   570
  2 CYSS HA     12 CYSS HA      4.20            #peak   622
  2 CYSS HA     12 CYSS HB2     4.45            #peak   553
  2 CYSS HA     12 CYSS HB3     4.69            #peak   552
  2 CYSS HA      3 LYS  HN      2.77            #peak   316
  2 CYSS HA      3 LYS  QB      5.54            #peak   547
  2 CYSS HA      3 LYS  QE      6.38            #peak   693
  2 CYSS HA      3 LYS  QG      6.38            #peak   546
  2 CYSS HB2    12 CYSS HA      5.50            #peak   710
  2 CYSS HB2     3 LYS  HN      4.04            #peak   317
  2 CYSS HB3     3 LYS  HN      3.92            #peak   318
  2 CYSS HN      3 LYS  HN      5.50            #peak   608
  3 LYS  HA      3 LYS  QD      4.61            #peak    99
  3 LYS  HA      3 LYS  QE      6.31            #peak    89
  3 LYS  HA      3 LYS  QG      4.11            #peak   104
  3 LYS  HA      4 PHE  HN      2.43            #peak   306
  3 LYS  HN     12 CYSS HB2     5.16            #peak   699
  3 LYS  HN      3 LYS  QB      4.11            #peak    76
  3 LYS  HN      3 LYS  QD      6.38            #peak    77
  3 LYS  HN      3 LYS  QE      6.38            #peak    31
  3 LYS  HN      3 LYS  QG      4.67            #peak    78
  3 LYS  QB     11 SER  HB2     6.38            #peak   696
  3 LYS  QB     11 SER  HB3     6.38            #peak   697
  3 LYS  QB      3 LYS  QE      5.64            #peak    95
  3 LYS  QB      3 LYS  QZ      7.19            #peak   533
  3 LYS  QB      4 PHE  HN      4.02            #peak   308
  3 LYS  QB      4 PHE  QD      8.50            #peak   730
  3 LYS  QE     11 SER  HB2     6.38            #peak   691
  3 LYS  QE     11 SER  HB3     6.38            #peak   692
  3 LYS  QG      4 PHE  HN      6.00            #peak   309
  4 PHE  HA      4 PHE  HB2     2.62            #peak    23
  4 PHE  HA      4 PHE  HB3     2.93            #peak    26
  4 PHE  HA      4 PHE  QD      6.20            #peak   298
  4 PHE  HA      5 EBR  HB3     3.48            #peak   548
  4 PHE  HA      5 EBR  HG2     5.50            #peak   564
  4 PHE  HA      5 EBR  HN      2.65            #peak   299
  4 PHE  HA      6 DTRP HN      5.50            #peak   714
  4 PHE  HA      9 PHE  HA      2.93            #peak   562
  4 PHE  HA      9 PHE  HB3     5.50            #peak   718
  4 PHE  HA      9 PHE  HN      5.50            #peak   715
  4 PHE  HB2     5 EBR  HN      3.67            #peak   302
  4 PHE  HB3     5 EBR  HN      3.61            #peak   300
  4 PHE  HN      4 PHE  HB2     4.17            #peak   301
  4 PHE  HN      4 PHE  HB3     2.77            #peak    19
  5 EBR  HA     10 DBAT HH      5.50            #peak   681
  5 EBR  HA      5 EBR  HB2     2.99            #peak    66
  5 EBR  HA      5 EBR  HB3     2.40            #peak    71
  5 EBR  HA      5 EBR  HG2     3.48            #peak    56
  5 EBR  HA      5 EBR  HG3     3.33            #peak    61
  5 EBR  HA      6 DTRP HN      3.27            #peak   703
  5 EBR  HB2    10 DBAT HH      3.89            #peak   534
  5 EBR  HB3     5 EBR  HG2     2.86            #peak    72
  5 EBR  HG2    10 DBAT HH      2.40            #peak   536
  5 EBR  HG2    10 DBAT HT2     5.38            #peak   675
  5 EBR  HG3    10 DBAT HH      5.50            #peak   535
  5 EBR  HN      5 EBR  HB2     3.36            #peak    44
  5 EBR  HN      5 EBR  HB3     2.96            #peak    45
  5 EBR  HN      5 EBR  HG2     5.41            #peak    42
  5 EBR  HN      5 EBR  HG3     4.26            #peak    43
  5 EBR  HN      8 THR  HN      4.23            #peak   574
  5 EBR  HN      9 PHE  QD      7.62            #peak   701
  6 DTRP HA      6 DTRP HB3     2.71            #peak   442
  6 DTRP HA      6 DTRP HD1     5.19            #peak   395
  6 DTRP HA      6 DTRP HE3     4.45            #peak   507
  6 DTRP HB3     6 DTRP HD1     3.92            #peak   438
  6 DTRP HB3     7 IAMP QK      7.49            #peak   671
  6 DTRP HB3     7 IAMP QT      6.38            #peak   679
  6 DTRP HD1     7 IAMP QK      8.17            #peak   661
  6 DTRP HN      6 DTRP HB2     3.73            #peak   441
  6 DTRP HN      6 DTRP HB3     3.67            #peak   175
  6 DTRP HN      8 THR  QG2     6.53            #peak   656
  6 DTRP HN      9 PHE  HN      4.20            #peak   698
  7 IAMP HA      7 IAMP HB3     2.96            #peak   425
  7 IAMP HA      7 IAMP QD      5.51            #peak   428
  7 IAMP HA      7 IAMP QE      6.35            #peak   674
  7 IAMP HA      8 THR  HN      3.27            #peak   268
  7 IAMP HB2     8 THR  HN      5.50            #peak   561
  7 IAMP HB3     8 THR  HN      5.50            #peak   616
  7 IAMP HN      7 IAMP HB2     3.55            #peak   415
  7 IAMP HN      7 IAMP HB3     3.05            #peak   416
  7 IAMP HN      7 IAMP QD      5.86            #peak   429
  7 IAMP HN      8 THR  HN      3.14            #peak   702
  7 IAMP HN      8 THR  QG2     6.53            #peak   657
  7 IAMP QD      7 IAMP QK     10.29            #peak   617
  7 IAMP QE      7 IAMP HI      7.62            #peak   630
  7 IAMP QE      7 IAMP QK     10.29            #peak   619
  7 IAMP QT      7 IAMP QK      7.68            #peak   637
  8 THR  HA      8 THR  QG2     4.23            #peak   120
  8 THR  HA      9 PHE  HN      3.42            #peak   289
  8 THR  HB      9 PHE  HN      3.83            #peak   288
  8 THR  HN      8 THR  QG2     5.35            #peak   113
  8 THR  HN      9 PHE  HN      5.00            #peak   573
  8 THR  QG2    10 DBAT HH      5.23            #peak   658
  8 THR  QG2     9 PHE  HN      4.48            #peak   287
  8 THR  QG2     9 PHE  QD      8.65            #peak   731
  9 PHE  HA     10 DBAT HN      2.93            #peak   345
  9 PHE  HA     10 DBAT HZ2     5.44            #peak   732
  9 PHE  HA     10 DBAT HZ3     4.42            #peak   733
  9 PHE  HA      9 PHE  HB2     2.62            #peak   189
  9 PHE  HA      9 PHE  QD      6.20            #peak   319
  9 PHE  HB2    10 DBAT HN      4.45            #peak   346
  9 PHE  HB3    10 DBAT HN      5.50            #peak   347
  9 PHE  HN      9 PHE  HB2     2.93            #peak   181
  9 PHE  HN      9 PHE  HB3     2.65            #peak   182
  9 PHE  HN      9 PHE  QD      7.56            #peak   572




  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    TYR   1          1H        TYR   1   3.327  -8.935   6.360
    2   2H    TYR   1          2H        TYR   1   4.920  -8.730   6.855
    3    HA   TYR   1           HA       TYR   1   4.014  -6.261   7.036
    4   1HB   TYR   1          1HB       TYR   1   5.252  -6.073   4.773
    5   2HB   TYR   1          2HB       TYR   1   6.133  -6.973   5.993
    6    HD1  TYR   1           1HD      TYR   1   7.102  -8.978   5.350
    7    HD2  TYR   1           2HD      TYR   1   3.617  -7.618   3.275
    8    HE1  TYR   1           1HE      TYR   1   7.267 -10.957   3.763
    9    HE2  TYR   1           2HE      TYR   1   3.792  -9.602   1.695
   10    HH   TYR   1           HH       TYR   1   4.973 -11.304   1.073
   11    H    CYS   2           H        CYS   2   3.113  -4.769   5.299
   12    HA   CYS   2           HA       CYS   2   0.925  -6.121   3.898
   13   1HB   CYS   2          1HB       CYS   2   0.815  -3.451   5.315
   14   2HB   CYS   2          2HB       CYS   2  -0.456  -4.109   4.302
   15    H    LYS   3           H        LYS   3   0.492  -5.309   1.770
   16    HA   LYS   3           HA       LYS   3   2.685  -3.731   0.693
   17   1HB   LYS   3          1HB       LYS   3   0.894  -5.833  -0.295
   18   2HB   LYS   3          2HB       LYS   3   1.069  -4.502  -1.420
   19   1HG   LYS   3          1HG       LYS   3   3.261  -4.998  -1.866
   20   2HG   LYS   3          2HG       LYS   3   3.638  -5.298  -0.182
   21   1HD   LYS   3          1HD       LYS   3   3.900  -7.416  -1.268
   22   2HD   LYS   3          2HD       LYS   3   2.379  -7.527  -0.405
   23   1HE   LYS   3          1HE       LYS   3   1.395  -6.585  -2.731
   24   2HE   LYS   3          2HE       LYS   3   2.866  -7.292  -3.372
   25   1HZ   LYS   3          1HZ       LYS   3   1.378  -9.064  -3.410
   26   2HZ   LYS   3          2HZ       LYS   3   2.124  -9.347  -1.991
   27    H    PHE   4           H        PHE   4   2.335  -1.824  -0.584
   28    HA   PHE   4           HA       PHE   4  -0.335  -0.726  -0.601
   29   1HB   PHE   4          1HB       PHE   4   0.722   1.417   0.485
   30   2HB   PHE   4          2HB       PHE   4   0.386   0.079   1.566
   31    HD1  PHE   4           1HD      PHE   4   2.021  -0.384   3.107
   32    HD2  PHE   4           2HD      PHE   4   3.184   1.162  -0.669
   33    HE1  PHE   4           1HE      PHE   4   4.421  -0.392   3.844
   34    HE2  PHE   4           2HE      PHE   4   5.585   1.153   0.066
   35    HZ   PHE   4           HZ       PHE   4   6.173   0.378   2.314
   36    HA   DHN   5           HA       DHN   5   1.915   1.533  -3.676
   37   1HB   DHN   5          1HB       DHN   5  -1.008   1.227  -4.092
   38   2HB   DHN   5          2HB       DHN   5  -0.452   2.688  -4.872
   39   1HG   DHN   5          1HG       DHN   5  -0.337   0.994  -6.584
   40   2HG   DHN   5          2HG       DHN   5   1.331   1.242  -6.129
   41    H    DHN   5           H        DHN   5  -0.299   1.511  -1.734
   42    H    DTR   6           H        DTR   6   1.428   2.989  -1.060
   43    HA   DTR   6           HA       DTR   6   1.848   5.620  -2.196
   44   1HB   DTR   6          1HB       DTR   6   2.075   5.049   0.747
   45   2HB   DTR   6          2HB       DTR   6   3.102   4.058  -0.272
   46    HD1  DTR   6           HD       DTR   6   3.668   6.879   1.727
   47    HE1  DTR   6           1HE      DTR   6   5.449   8.619   0.851
   48    HZ2  DTR   6           2HZ      DTR   6   6.618   9.117  -1.704
   49    HH2  DTR   6           HH       DTR   6   6.582   8.305  -4.090
   50    HZ3  DTR   6           3HZ      DTR   6   5.124   6.448  -4.721
   51    HE3  DTR   6           3HE      DTR   6   3.632   5.279  -3.097
   52    H    IAM   7           H        IAM   7  -0.321   6.222  -2.734
   53    HA   IAM   7           HA       IAM   7  -2.070   6.504  -0.391
   54   1HT   IAM   7          1HT       IAM   7  -1.784  11.699   3.331
   55   2HT   IAM   7          2HT       IAM   7  -0.938  12.797   2.266
   56    HH   IAM   7           HH       IAM   7   0.536  10.463   3.470
   57    HI   IAM   7           HI       IAM   7   2.151  12.089   4.021
   58   1HB   IAM   7          1HB       IAM   7  -1.119   8.302  -2.600
   59   1HK1  IAM   7          1HK1      IAM   7  -0.311  13.779   4.503
   60   2HK1  IAM   7          2HK1      IAM   7   0.420  12.705   5.671
   61   3HK1  IAM   7          3HK1      IAM   7   1.287  14.121   5.126
   62   1HK2  IAM   7          1HK2      IAM   7   1.934  12.872   1.690
   63   2HK2  IAM   7          2HK2      IAM   7   0.584  13.879   2.153
   64   3HK2  IAM   7          3HK2      IAM   7   2.181  14.220   2.774
   65   2HB   IAM   7          2HB       IAM   7  -2.845   8.391  -2.321
   66   1HD   IAM   7          1HD       IAM   7   0.170   9.836  -1.477
   67   2HD   IAM   7          2HD       IAM   7  -3.439   8.524   0.324
   68    H    THR   8           H        THR   8  -1.781   4.308  -2.529
   69    HA   THR   8           HA       THR   8  -4.597   4.394  -3.374
   70    HB   THR   8           HB       THR   8  -2.111   3.695  -5.016
   71    HG1  THR   8           1HG      THR   8  -4.424   5.494  -5.200
   72   1HG2  THR   8          1HG2      THR   8  -4.045   3.486  -6.829
   73   2HG2  THR   8          2HG2      THR   8  -3.628   2.071  -5.835
   74   3HG2  THR   8          3HG2      THR   8  -5.050   3.059  -5.424
   75    H    PHE   9           H        PHE   9  -2.567   3.067  -1.254
   76    HA   PHE   9           HA       PHE   9  -2.302   0.454  -1.517
   77   1HB   PHE   9          1HB       PHE   9  -1.788   1.440   0.605
   78   2HB   PHE   9          2HB       PHE   9  -3.329   2.269   0.695
   79    HD1  PHE   9           1HD      PHE   9  -1.587  -0.893   1.289
   80    HD2  PHE   9           2HD      PHE   9  -5.298   1.148   1.562
   81    HE1  PHE   9           1HE      PHE   9  -2.470  -2.698   2.795
   82    HE2  PHE   9           2HE      PHE   9  -6.180  -0.655   3.069
   83    HZ   PHE   9           HZ       PHE   9  -4.756  -2.557   3.666
   84    H    193  10           H        193  10  -3.488  -1.435  -1.054
   85    HA   193  10           HA       193  10  -6.304  -1.357  -0.631
   86   2HB   193  10          2HB       193  10  -6.287  -0.490  -2.981
   87   2HG   193  10          2HG       193  10  -5.512  -1.752  -4.800
   88    HD   193  10           HD       193  10  -3.439  -1.278  -2.937
   89   2HZ   193  10          2HZ       193  10  -1.097  -2.303  -4.373
   90   2HT   193  10          2HT       193  10  -1.249  -4.358  -5.766
   91    HH   193  10           HH       193  10   0.828  -5.325  -5.047
   92   1HB   193  10          1HB       193  10  -7.195  -1.990  -2.809
   93   1HG   193  10          1HG       193  10  -5.539  -3.267  -3.905
   94   1HZ   193  10          1HZ       193  10  -1.304  -3.284  -2.902
   95   1HT   193  10          1HT       193  10  -1.455  -5.340  -4.297
   96    H    SER  11           H        SER  11  -3.936  -2.826   0.323
   97    HA   SER  11           HA       SER  11  -4.752  -5.582  -0.355
   98   1HB   SER  11          1HB       SER  11  -2.546  -6.305  -0.810
   99   2HB   SER  11          2HB       SER  11  -2.599  -4.779  -1.678
  100    HG   SER  11           HG       SER  11  -1.557  -3.806   0.150
  101    H    CYS  12           H        CYS  12  -3.094  -6.985   1.269
  102    HA   CYS  12           HA       CYS  12  -2.887  -7.656   3.346
  103   1HB   CYS  12          1HB       CYS  12  -1.282  -5.878   3.557
  104   2HB   CYS  12          2HB       CYS  12  -2.540  -4.702   3.880
  Start of MODEL    2
    1   1H    TYR   1          1H        TYR   1   4.224  -9.470   2.526
    2   2H    TYR   1          2H        TYR   1   5.245  -8.940   3.754
    3    HA   TYR   1           HA       TYR   1   2.524  -9.982   4.070
    4   1HB   TYR   1          1HB       TYR   1   3.004  -9.137   6.471
    5   2HB   TYR   1          2HB       TYR   1   3.965 -10.524   5.995
    6    HD1  TYR   1           1HD      TYR   1   6.369 -10.313   5.586
    7    HD2  TYR   1           2HD      TYR   1   4.025  -6.926   6.736
    8    HE1  TYR   1           1HE      TYR   1   8.490  -9.024   6.137
    9    HE2  TYR   1           2HE      TYR   1   6.153  -5.647   7.285
   10    HH   TYR   1           HH       TYR   1   8.305  -5.741   7.481
   11    H    CYS   2           H        CYS   2   0.970  -8.512   3.609
   12    HA   CYS   2           HA       CYS   2  -0.030  -6.601   3.210
   13   1HB   CYS   2          1HB       CYS   2   1.729  -5.942   5.486
   14   2HB   CYS   2          2HB       CYS   2   1.166  -4.560   4.568
   15    H    LYS   3           H        LYS   3   0.272  -4.388   2.107
   16    HA   LYS   3           HA       LYS   3   2.860  -3.765   1.105
   17   1HB   LYS   3          1HB       LYS   3   1.959  -5.825  -0.250
   18   2HB   LYS   3          2HB       LYS   3   0.949  -4.635  -1.046
   19   1HG   LYS   3          1HG       LYS   3   2.878  -3.355  -1.783
   20   2HG   LYS   3          2HG       LYS   3   3.961  -4.269  -0.754
   21   1HD   LYS   3          1HD       LYS   3   3.948  -4.908  -3.250
   22   2HD   LYS   3          2HD       LYS   3   3.799  -6.230  -2.111
   23   1HE   LYS   3          1HE       LYS   3   1.384  -6.353  -2.444
   24   2HE   LYS   3          2HE       LYS   3   1.379  -4.868  -3.375
   25   1HZ   LYS   3          1HZ       LYS   3   1.414  -6.504  -5.009
   26   2HZ   LYS   3          2HZ       LYS   3   3.004  -6.171  -4.903
   27    H    PHE   4           H        PHE   4   2.834  -1.743  -0.124
   28    HA   PHE   4           HA       PHE   4   0.257  -0.358   0.048
   29   1HB   PHE   4          1HB       PHE   4   1.834   1.657   0.694
   30   2HB   PHE   4          2HB       PHE   4   1.501   0.469   1.940
   31    HD1  PHE   4           1HD      PHE   4   3.259  -0.596   3.031
   32    HD2  PHE   4           2HD      PHE   4   3.999   1.311  -0.687
   33    HE1  PHE   4           1HE      PHE   4   5.722  -0.987   3.321
   34    HE2  PHE   4           2HE      PHE   4   6.462   0.919  -0.398
   35    HZ   PHE   4           HZ       PHE   4   7.294  -0.224   1.602
   36    HA   DHN   5           HA       DHN   5   2.266   1.737  -3.404
   37   1HB   DHN   5          1HB       DHN   5  -0.249   0.384  -3.751
   38   2HB   DHN   5          2HB       DHN   5  -0.491   1.935  -4.519
   39   1HG   DHN   5          1HG       DHN   5   1.719   1.437  -5.890
   40   2HG   DHN   5          2HG       DHN   5   1.641  -0.191  -5.263
   41    H    DHN   5           H        DHN   5   0.290   1.739  -1.281
   42    H    DTR   6           H        DTR   6   1.501   3.452  -1.101
   43    HA   DTR   6           HA       DTR   6   1.196   5.860  -2.657
   44   1HB   DTR   6          1HB       DTR   6   3.007   5.570  -0.964
   45   2HB   DTR   6          2HB       DTR   6   1.945   6.881  -0.487
   46    HD1  DTR   6           HD       DTR   6   3.042   3.392   0.641
   47    HE1  DTR   6           1HE      DTR   6   2.170   2.833   3.068
   48    HZ2  DTR   6           2HZ      DTR   6   0.340   4.117   4.843
   49    HH2  DTR   6           HH       DTR   6  -1.167   6.130   5.016
   50    HZ3  DTR   6           3HZ      DTR   6  -1.310   7.707   3.153
   51    HE3  DTR   6           3HE      DTR   6  -0.013   7.433   1.039
   52    H    IAM   7           H        IAM   7  -0.704   7.024  -2.761
   53    HA   IAM   7           HA       IAM   7  -2.629   6.788  -0.640
   54   1HT   IAM   7          1HT       IAM   7  -2.454  13.197   1.522
   55   2HT   IAM   7          2HT       IAM   7  -0.804  13.235   0.939
   56    HH   IAM   7           HH       IAM   7  -1.743  11.514   3.240
   57    HI   IAM   7           HI       IAM   7   0.660  13.197   2.646
   58   1HB   IAM   7          1HB       IAM   7  -2.174   8.342  -3.211
   59   1HK1  IAM   7          1HK1      IAM   7   0.808  10.211   3.106
   60   2HK1  IAM   7          2HK1      IAM   7   1.151  11.019   1.594
   61   3HK1  IAM   7          3HK1      IAM   7   2.183  11.283   2.979
   62   1HK2  IAM   7          1HK2      IAM   7  -0.288  13.256   4.925
   63   2HK2  IAM   7          2HK2      IAM   7  -0.041  11.532   5.072
   64   3HK2  IAM   7          3HK2      IAM   7   1.334  12.604   4.946
   65   2HB   IAM   7          2HB       IAM   7  -3.815   8.282  -2.602
   66   1HD   IAM   7          1HD       IAM   7  -4.477   9.585  -0.729
   67   2HD   IAM   7          2HD       IAM   7  -0.378   9.358  -1.799
   68    H    THR   8           H        THR   8  -1.850   4.621  -2.907
   69    HA   THR   8           HA       THR   8  -4.658   4.011  -3.567
   70    HB   THR   8           HB       THR   8  -2.155   3.149  -5.096
   71    HG1  THR   8           1HG      THR   8  -4.023   5.400  -5.357
   72   1HG2  THR   8          1HG2      THR   8  -4.040   3.339  -6.963
   73   2HG2  THR   8          2HG2      THR   8  -3.963   1.879  -5.950
   74   3HG2  THR   8          3HG2      THR   8  -5.151   3.153  -5.585
   75    H    PHE   9           H        PHE   9  -2.480   3.335  -1.283
   76    HA   PHE   9           HA       PHE   9  -1.804   0.772  -1.223
   77   1HB   PHE   9          1HB       PHE   9  -1.461   2.224   0.697
   78   2HB   PHE   9          2HB       PHE   9  -3.167   2.613   0.804
   79    HD1  PHE   9           1HD      PHE   9  -1.678  -0.774   0.503
   80    HD2  PHE   9           2HD      PHE   9  -3.646   2.019   3.020
   81    HE1  PHE   9           1HE      PHE   9  -1.975  -2.556   2.246
   82    HE2  PHE   9           2HE      PHE   9  -3.942   0.238   4.764
   83    HZ   PHE   9           HZ       PHE   9  -3.105  -2.029   4.355
   84    H    193  10           H        193  10  -2.713  -1.101  -1.580
   85    HA   193  10           HA       193  10  -5.622  -1.300  -0.997
   86   2HB   193  10          2HB       193  10  -5.330  -1.230  -3.418
   87   2HG   193  10          2HG       193  10  -3.937  -3.796  -3.719
   88    HD   193  10           HD       193  10  -3.914  -2.433  -5.822
   89   2HZ   193  10          2HZ       193  10  -1.802  -0.580  -6.652
   90   2HT   193  10          2HT       193  10  -0.676   0.903  -5.000
   91    HH   193  10           HH       193  10  -0.663   2.874  -6.373
   92   1HB   193  10          1HB       193  10  -5.855  -2.847  -2.950
   93   1HG   193  10          1HG       193  10  -2.916  -2.579  -2.955
   94   1HZ   193  10          1HZ       193  10  -3.303   0.357  -6.471
   95   1HT   193  10          1HT       193  10  -2.178   1.839  -4.818
   96    H    SER  11           H        SER  11  -6.336  -3.601  -0.436
   97    HA   SER  11           HA       SER  11  -6.113  -5.451   0.835
   98   1HB   SER  11          1HB       SER  11  -4.133  -6.984  -0.006
   99   2HB   SER  11          2HB       SER  11  -5.465  -6.672  -1.107
  100    HG   SER  11           HG       SER  11  -4.169  -5.004  -2.061
  101    H    CYS  12           H        CYS  12  -4.177  -6.904   1.985
  102    HA   CYS  12           HA       CYS  12  -3.527  -5.582   4.209
  103   1HB   CYS  12          1HB       CYS  12  -3.259  -8.019   3.779
  104   2HB   CYS  12          2HB       CYS  12  -1.771  -7.679   2.917
  Start of MODEL    3
    1   1H    TYR   1          1H        TYR   1   1.229 -10.467   5.461
    2   2H    TYR   1          2H        TYR   1   1.765 -11.723   4.480
    3    HA   TYR   1           HA       TYR   1   3.583  -9.576   4.532
    4   1HB   TYR   1          1HB       TYR   1   3.320  -9.985   2.058
    5   2HB   TYR   1          2HB       TYR   1   3.473 -11.509   2.912
    6    HD1  TYR   1           1HD      TYR   1   0.927  -9.171   1.492
    7    HD2  TYR   1           2HD      TYR   1   1.836 -13.180   2.672
    8    HE1  TYR   1           1HE      TYR   1  -1.254  -9.978   0.458
    9    HE2  TYR   1           2HE      TYR   1  -0.347 -13.975   1.635
   10    HH   TYR   1           HH       TYR   1  -2.205 -13.390   0.697
   11    H    CYS   2           H        CYS   2   3.331  -7.460   3.660
   12    HA   CYS   2           HA       CYS   2   0.652  -6.629   2.988
   13   1HB   CYS   2          1HB       CYS   2   2.135  -5.474   5.356
   14   2HB   CYS   2          2HB       CYS   2   0.766  -4.699   4.584
   15    H    LYS   3           H        LYS   3   0.706  -4.450   1.934
   16    HA   LYS   3           HA       LYS   3   3.029  -2.985   1.585
   17   1HB   LYS   3          1HB       LYS   3   3.591  -3.632  -0.777
   18   2HB   LYS   3          2HB       LYS   3   4.062  -4.790   0.448
   19   1HG   LYS   3          1HG       LYS   3   2.529  -6.377  -0.249
   20   2HG   LYS   3          2HG       LYS   3   1.323  -5.181  -0.683
   21   1HD   LYS   3          1HD       LYS   3   1.901  -5.643  -2.841
   22   2HD   LYS   3          2HD       LYS   3   3.299  -4.632  -2.538
   23   1HE   LYS   3          1HE       LYS   3   4.253  -6.967  -1.517
   24   2HE   LYS   3          2HE       LYS   3   3.113  -7.628  -2.674
   25   1HZ   LYS   3          1HZ       LYS   3   5.027  -7.336  -3.941
   26   2HZ   LYS   3          2HZ       LYS   3   4.239  -5.955  -4.290
   27    H    PHE   4           H        PHE   4   2.476  -1.021   0.694
   28    HA   PHE   4           HA       PHE   4  -0.162  -0.940  -0.594
   29   1HB   PHE   4          1HB       PHE   4  -0.030   1.496   0.456
   30   2HB   PHE   4          2HB       PHE   4  -0.407   0.159   1.525
   31    HD1  PHE   4           1HD      PHE   4   0.639   0.261   3.562
   32    HD2  PHE   4           2HD      PHE   4   2.712   1.710   0.155
   33    HE1  PHE   4           1HE      PHE   4   2.600   0.865   5.010
   34    HE2  PHE   4           2HE      PHE   4   4.673   2.312   1.602
   35    HZ   PHE   4           HZ       PHE   4   4.591   1.883   4.013
   36    HA   DHN   5           HA       DHN   5   2.062   1.472  -3.470
   37   1HB   DHN   5          1HB       DHN   5  -0.846   1.193  -4.220
   38   2HB   DHN   5          2HB       DHN   5  -0.039   2.502  -5.050
   39   1HG   DHN   5          1HG       DHN   5   1.543   0.978  -6.155
   40   2HG   DHN   5          2HG       DHN   5   1.174  -0.347  -5.079
   41    H    DHN   5           H        DHN   5  -0.454   1.067  -2.011
   42    H    DTR   6           H        DTR   6   1.241   2.869  -0.932
   43    HA   DTR   6           HA       DTR   6   1.645   5.529  -1.991
   44   1HB   DTR   6          1HB       DTR   6   1.526   4.672   0.935
   45   2HB   DTR   6          2HB       DTR   6   2.883   4.162  -0.050
   46    HD1  DTR   6           HD       DTR   6   2.260   6.730   2.356
   47    HE1  DTR   6           1HE      DTR   6   3.697   8.925   2.077
   48    HZ2  DTR   6           2HZ      DTR   6   5.235  10.010  -0.067
   49    HH2  DTR   6           HH       DTR   6   5.930   9.534  -2.443
   50    HZ3  DTR   6           3HZ      DTR   6   5.159   7.496  -3.551
   51    HE3  DTR   6           3HE      DTR   6   3.688   5.816  -2.436
   52    H    IAM   7           H        IAM   7  -0.273   6.482  -2.618
   53    HA   IAM   7           HA       IAM   7  -2.366   6.579  -0.583
   54   1HT   IAM   7          1HT       IAM   7   2.033  11.740   0.975
   55   2HT   IAM   7          2HT       IAM   7   0.945  11.420   2.308
   56    HH   IAM   7           HH       IAM   7  -0.540  13.285   1.333
   57    HI   IAM   7           HI       IAM   7   2.212  14.229   1.494
   58   1HB   IAM   7          1HB       IAM   7  -1.691   8.176  -3.125
   59   1HK1  IAM   7          1HK1      IAM   7  -0.244  15.588   0.366
   60   2HK1  IAM   7          2HK1      IAM   7   0.279  15.666   2.032
   61   3HK1  IAM   7          3HK1      IAM   7   1.255  16.388   0.775
   62   1HK2  IAM   7          1HK2      IAM   7   2.360  13.184  -0.737
   63   2HK2  IAM   7          2HK2      IAM   7   0.986  14.122  -1.269
   64   3HK2  IAM   7          3HK2      IAM   7   2.484  14.922  -0.861
   65   2HB   IAM   7          2HB       IAM   7  -3.118   8.498  -2.164
   66   1HD   IAM   7          1HD       IAM   7  -2.544   8.796   0.464
   67   2HD   IAM   7          2HD       IAM   7   0.123   9.536  -2.753
   68    H    THR   8           H        THR   8  -1.722   4.351  -2.695
   69    HA   THR   8           HA       THR   8  -4.445   4.291  -3.820
   70    HB   THR   8           HB       THR   8  -1.799   3.343  -5.043
   71    HG1  THR   8           1HG      THR   8  -3.820   5.397  -5.615
   72   1HG2  THR   8          1HG2      THR   8  -3.471   3.283  -7.111
   73   2HG2  THR   8          2HG2      THR   8  -3.378   1.877  -6.026
   74   3HG2  THR   8          3HG2      THR   8  -4.710   3.046  -5.855
   75    H    PHE   9           H        PHE   9  -2.806   3.190  -1.307
   76    HA   PHE   9           HA       PHE   9  -2.466   0.579  -1.266
   77   1HB   PHE   9          1HB       PHE   9  -2.383   1.749   0.818
   78   2HB   PHE   9          2HB       PHE   9  -3.916   2.552   0.533
   79    HD1  PHE   9           1HD      PHE   9  -2.281  -0.147   2.178
   80    HD2  PHE   9           2HD      PHE   9  -6.042   1.111   0.665
   81    HE1  PHE   9           1HE      PHE   9  -3.433  -1.828   3.645
   82    HE2  PHE   9           2HE      PHE   9  -7.195  -0.569   2.134
   83    HZ   PHE   9           HZ       PHE   9  -5.875  -2.019   3.604
   84    H    193  10           H        193  10  -3.628  -1.313  -1.022
   85    HA   193  10           HA       193  10  -6.492  -1.316  -1.078
   86   2HB   193  10          2HB       193  10  -6.077  -0.596  -3.435
   87   2HG   193  10          2HG       193  10  -4.955  -1.950  -5.005
   88    HD   193  10           HD       193  10  -3.260  -1.161  -2.887
   89   2HZ   193  10          2HZ       193  10  -0.652  -2.137  -3.800
   90   2HT   193  10          2HT       193  10  -0.441  -4.320  -4.978
   91    HH   193  10           HH       193  10   1.534  -5.055  -3.827
   92   1HB   193  10          1HB       193  10  -6.943  -2.128  -3.336
   93   1HG   193  10          1HG       193  10  -5.039  -3.386  -3.989
   94   1HZ   193  10          1HZ       193  10  -1.051  -2.990  -2.290
   95   1HT   193  10          1HT       193  10  -0.840  -5.172  -3.467
   96    H    SER  11           H        SER  11  -4.258  -2.626   0.362
   97    HA   SER  11           HA       SER  11  -5.052  -5.403   0.045
   98   1HB   SER  11          1HB       SER  11  -2.942  -6.310  -0.542
   99   2HB   SER  11          2HB       SER  11  -3.076  -4.955  -1.650
  100    HG   SER  11           HG       SER  11  -1.768  -3.735  -0.173
  101    H    CYS  12           H        CYS  12  -3.628  -6.739   1.716
  102    HA   CYS  12           HA       CYS  12  -3.256  -7.107   3.846
  103   1HB   CYS  12          1HB       CYS  12  -1.273  -5.763   3.482
  104   2HB   CYS  12          2HB       CYS  12  -2.164  -4.289   3.800
  Start of MODEL    4
    1   1H    TYR   1          1H        TYR   1   1.071  -9.682   6.121
    2   2H    TYR   1          2H        TYR   1   0.802 -11.066   5.202
    3    HA   TYR   1           HA       TYR   1   3.081  -9.319   4.712
    4   1HB   TYR   1          1HB       TYR   1   2.592 -10.387   2.380
    5   2HB   TYR   1          2HB       TYR   1   3.116 -11.509   3.621
    6    HD1  TYR   1           1HD      TYR   1   0.359 -10.483   1.460
    7    HD2  TYR   1           2HD      TYR   1   1.488 -13.051   4.690
    8    HE1  TYR   1           1HE      TYR   1  -1.731 -11.884   1.086
    9    HE2  TYR   1           2HE      TYR   1  -0.605 -14.444   4.305
   10    HH   TYR   1           HH       TYR   1  -2.467 -14.625   3.220
   11    H    CYS   2           H        CYS   2   2.495  -7.197   4.569
   12    HA   CYS   2           HA       CYS   2  -0.019  -6.648   3.171
   13   1HB   CYS   2          1HB       CYS   2   1.411  -5.196   5.378
   14   2HB   CYS   2          2HB       CYS   2   0.314  -4.338   4.315
   15    H    LYS   3           H        LYS   3   0.075  -4.575   1.809
   16    HA   LYS   3           HA       LYS   3   2.763  -3.894   0.938
   17   1HB   LYS   3          1HB       LYS   3   0.801  -5.453  -0.653
   18   2HB   LYS   3          2HB       LYS   3   1.568  -4.119  -1.490
   19   1HG   LYS   3          1HG       LYS   3   3.792  -4.984  -1.013
   20   2HG   LYS   3          2HG       LYS   3   3.159  -6.172   0.107
   21   1HD   LYS   3          1HD       LYS   3   2.090  -6.245  -2.704
   22   2HD   LYS   3          2HD       LYS   3   3.745  -6.768  -2.472
   23   1HE   LYS   3          1HE       LYS   3   2.097  -7.928  -0.382
   24   2HE   LYS   3          2HE       LYS   3   1.347  -8.243  -1.934
   25   1HZ   LYS   3          1HZ       LYS   3   2.873  -9.971  -1.733
   26   2HZ   LYS   3          2HZ       LYS   3   3.746  -8.920  -2.619
   27    H    PHE   4           H        PHE   4   2.906  -1.795   0.011
   28    HA   PHE   4           HA       PHE   4   0.451  -0.236   0.405
   29   1HB   PHE   4          1HB       PHE   4   2.246   1.645   0.635
   30   2HB   PHE   4          2HB       PHE   4   2.209   0.466   1.931
   31    HD1  PHE   4           1HD      PHE   4   4.233  -0.359   2.640
   32    HD2  PHE   4           2HD      PHE   4   3.857   0.890  -1.399
   33    HE1  PHE   4           1HE      PHE   4   6.664  -0.857   2.259
   34    HE2  PHE   4           2HE      PHE   4   6.288   0.389  -1.781
   35    HZ   PHE   4           HZ       PHE   4   7.662  -0.476   0.054
   36    HA   DHN   5           HA       DHN   5   1.945   1.704  -3.447
   37   1HB   DHN   5          1HB       DHN   5  -0.499   0.292  -3.329
   38   2HB   DHN   5          2HB       DHN   5  -1.030   1.849  -3.916
   39   1HG   DHN   5          1HG       DHN   5   0.275   1.659  -5.977
   40   2HG   DHN   5          2HG       DHN   5   1.297   0.396  -5.339
   41    H    DHN   5           H        DHN   5   0.538   1.913  -0.964
   42    H    DTR   6           H        DTR   6   1.589   3.512  -1.091
   43    HA   DTR   6           HA       DTR   6   1.281   5.885  -2.626
   44   1HB   DTR   6          1HB       DTR   6   1.514   5.618   0.409
   45   2HB   DTR   6          2HB       DTR   6   2.870   5.182  -0.613
   46    HD1  DTR   6           HD       DTR   6   0.825   8.309   0.409
   47    HE1  DTR   6           1HE      DTR   6   2.196  10.520  -0.030
   48    HZ2  DTR   6           2HZ      DTR   6   4.693  11.066  -1.300
   49    HH2  DTR   6           HH       DTR   6   6.603   9.922  -2.483
   50    HZ3  DTR   6           3HZ      DTR   6   6.567   7.497  -2.790
   51    HE3  DTR   6           3HE      DTR   6   4.700   6.052  -1.981
   52    H    IAM   7           H        IAM   7  -0.642   6.916  -2.992
   53    HA   IAM   7           HA       IAM   7  -2.635   6.916  -0.904
   54   1HT   IAM   7          1HT       IAM   7   2.489  11.770  -3.327
   55   2HT   IAM   7          2HT       IAM   7   2.627  11.455  -1.611
   56    HH   IAM   7           HH       IAM   7   0.595  13.325  -1.672
   57    HI   IAM   7           HI       IAM   7   3.415  14.044  -2.244
   58   1HB   IAM   7          1HB       IAM   7  -2.927   8.070  -3.708
   59   1HK1  IAM   7          1HK1      IAM   7   0.997  15.782  -1.708
   60   2HK1  IAM   7          2HK1      IAM   7   2.143  15.245  -0.501
   61   3HK1  IAM   7          3HK1      IAM   7   2.652  16.342  -1.763
   62   1HK2  IAM   7          1HK2      IAM   7   2.477  13.862  -4.520
   63   2HK2  IAM   7          2HK2      IAM   7   1.194  14.965  -4.080
   64   3HK2  IAM   7          3HK2      IAM   7   2.848  15.525  -4.136
   65   2HB   IAM   7          2HB       IAM   7  -3.525   8.738  -2.204
   66   1HD   IAM   7          1HD       IAM   7  -1.888   9.800  -0.607
   67   2HD   IAM   7          2HD       IAM   7  -0.815   8.700  -4.563
   68    H    THR   8           H        THR   8  -1.861   4.492  -2.768
   69    HA   THR   8           HA       THR   8  -4.648   3.900  -3.510
   70    HB   THR   8           HB       THR   8  -2.124   3.102  -5.050
   71    HG1  THR   8           1HG      THR   8  -4.225   5.124  -5.401
   72   1HG2  THR   8          1HG2      THR   8  -4.061   2.967  -6.869
   73   2HG2  THR   8          2HG2      THR   8  -3.807   1.595  -5.765
   74   3HG2  THR   8          3HG2      THR   8  -5.115   2.761  -5.449
   75    H    PHE   9           H        PHE   9  -2.275   3.294  -1.332
   76    HA   PHE   9           HA       PHE   9  -1.674   0.713  -1.219
   77   1HB   PHE   9          1HB       PHE   9  -1.136   2.298   0.575
   78   2HB   PHE   9          2HB       PHE   9  -2.830   2.638   0.870
   79    HD1  PHE   9           1HD      PHE   9  -1.844  -0.826   0.373
   80    HD2  PHE   9           2HD      PHE   9  -2.453   2.221   3.265
   81    HE1  PHE   9           1HE      PHE   9  -1.875  -2.558   2.191
   82    HE2  PHE   9           2HE      PHE   9  -2.482   0.490   5.083
   83    HZ   PHE   9           HZ       PHE   9  -2.195  -1.879   4.524
   84    H    193  10           H        193  10  -2.774  -1.028  -1.710
   85    HA   193  10           HA       193  10  -5.565  -1.160  -0.690
   86   2HB   193  10          2HB       193  10  -6.044  -1.270  -2.922
   87   2HG   193  10          2HG       193  10  -3.761  -0.808  -3.704
   88    HD   193  10           HD       193  10  -2.995  -3.587  -2.697
   89   2HZ   193  10          2HZ       193  10  -0.155  -2.906  -2.476
   90   2HT   193  10          2HT       193  10   0.823  -1.044  -3.808
   91    HH   193  10           HH       193  10   2.841  -2.189  -4.426
   92   1HB   193  10          1HB       193  10  -5.662  -2.978  -2.713
   93   1HG   193  10          1HG       193  10  -4.443  -2.134  -4.643
   94   1HZ   193  10          1HZ       193  10  -0.368  -3.858  -3.964
   95   1HT   193  10          1HT       193  10   0.610  -1.996  -5.296
   96    H    SER  11           H        SER  11  -6.292  -3.669  -0.546
   97    HA   SER  11           HA       SER  11  -6.033  -5.582   0.633
   98   1HB   SER  11          1HB       SER  11  -3.942  -6.946  -0.232
   99   2HB   SER  11          2HB       SER  11  -5.243  -6.614  -1.363
  100    HG   SER  11           HG       SER  11  -3.996  -4.816  -2.130
  101    H    CYS  12           H        CYS  12  -4.070  -7.023   1.753
  102    HA   CYS  12           HA       CYS  12  -3.585  -5.858   4.099
  103   1HB   CYS  12          1HB       CYS  12  -3.158  -8.232   3.495
  104   2HB   CYS  12          2HB       CYS  12  -1.663  -7.744   2.721
  Start of MODEL    5
    1   1H    TYR   1          1H        TYR   1   4.853  -9.802   4.430
    2   2H    TYR   1          2H        TYR   1   4.232  -8.979   3.101
    3    HA   TYR   1           HA       TYR   1   2.454  -9.387   4.482
    4   1HB   TYR   1          1HB       TYR   1   2.666  -8.577   6.914
    5   2HB   TYR   1          2HB       TYR   1   3.779  -9.872   6.519
    6    HD1  TYR   1           1HD      TYR   1   3.456  -6.402   7.538
    7    HD2  TYR   1           2HD      TYR   1   6.201  -9.352   6.102
    8    HE1  TYR   1           1HE      TYR   1   5.412  -4.966   8.301
    9    HE2  TYR   1           2HE      TYR   1   8.148  -7.907   6.869
   10    HH   TYR   1           HH       TYR   1   8.754  -5.997   7.686
   11    H    CYS   2           H        CYS   2   1.211  -7.952   3.337
   12    HA   CYS   2           HA       CYS   2   0.186  -6.081   2.829
   13   1HB   CYS   2          1HB       CYS   2   1.412  -4.607   5.139
   14   2HB   CYS   2          2HB       CYS   2  -0.165  -4.399   4.403
   15    H    LYS   3           H        LYS   3   0.687  -4.527   1.267
   16    HA   LYS   3           HA       LYS   3   3.196  -3.130   1.411
   17   1HB   LYS   3          1HB       LYS   3   3.830  -5.315   0.407
   18   2HB   LYS   3          2HB       LYS   3   2.686  -5.037  -0.891
   19   1HG   LYS   3          1HG       LYS   3   4.065  -2.673  -0.987
   20   2HG   LYS   3          2HG       LYS   3   5.325  -3.723  -0.371
   21   1HD   LYS   3          1HD       LYS   3   5.567  -3.899  -2.722
   22   2HD   LYS   3          2HD       LYS   3   4.688  -5.352  -2.295
   23   1HE   LYS   3          1HE       LYS   3   3.031  -4.744  -3.718
   24   2HE   LYS   3          2HE       LYS   3   2.699  -3.349  -2.710
   25   1HZ   LYS   3          1HZ       LYS   3   3.251  -2.400  -4.747
   26   2HZ   LYS   3          2HZ       LYS   3   4.693  -2.321  -3.994
   27    H    PHE   4           H        PHE   4   2.306  -1.121   1.284
   28    HA   PHE   4           HA       PHE   4   0.010  -0.659  -0.350
   29   1HB   PHE   4          1HB       PHE   4   0.554   1.745   0.441
   30   2HB   PHE   4          2HB       PHE   4   0.320   0.585   1.734
   31    HD1  PHE   4           1HD      PHE   4   3.115   1.857  -0.399
   32    HD2  PHE   4           2HD      PHE   4   1.839   0.632   3.458
   33    HE1  PHE   4           1HE      PHE   4   5.373   2.439   0.532
   34    HE2  PHE   4           2HE      PHE   4   4.097   1.215   4.391
   35    HZ   PHE   4           HZ       PHE   4   5.837   2.109   2.915
   36    HA   DHN   5           HA       DHN   5   2.591   1.377  -3.366
   37   1HB   DHN   5          1HB       DHN   5  -0.072   0.421  -4.207
   38   2HB   DHN   5          2HB       DHN   5   0.340   1.828  -5.157
   39   1HG   DHN   5          1HG       DHN   5   2.719   0.370  -5.415
   40   2HG   DHN   5          2HG       DHN   5   1.598  -0.947  -5.186
   41    H    DHN   5           H        DHN   5   0.085   1.416  -1.836
   42    H    DTR   6           H        DTR   6   1.220   3.185  -1.280
   43    HA   DTR   6           HA       DTR   6   1.169   5.566  -2.982
   44   1HB   DTR   6          1HB       DTR   6   2.299   6.677  -1.036
   45   2HB   DTR   6          2HB       DTR   6   2.171   5.201  -0.102
   46    HD1  DTR   6           HD       DTR   6   4.524   4.093   0.040
   47    HE1  DTR   6           1HE      DTR   6   6.622   3.680  -1.506
   48    HZ2  DTR   6           2HZ      DTR   6   7.256   4.402  -4.193
   49    HH2  DTR   6           HH       DTR   6   6.313   5.613  -6.193
   50    HZ3  DTR   6           3HZ      DTR   6   4.091   6.624  -6.066
   51    HE3  DTR   6           3HE      DTR   6   2.666   6.523  -4.019
   52    H    IAM   7           H        IAM   7  -0.618   6.911  -2.720
   53    HA   IAM   7           HA       IAM   7  -2.240   6.592  -0.345
   54   1HT   IAM   7          1HT       IAM   7  -1.006  10.382  -7.512
   55   2HT   IAM   7          2HT       IAM   7  -2.522   9.607  -7.913
   56    HH   IAM   7           HH       IAM   7  -1.223   7.411  -8.030
   57    HI   IAM   7           HI       IAM   7   0.592   7.893  -9.515
   58   1HB   IAM   7          1HB       IAM   7  -3.452   8.550  -1.500
   59   1HK1  IAM   7          1HK1      IAM   7   1.447   9.275  -6.964
   60   2HK1  IAM   7          2HK1      IAM   7   1.614   7.567  -7.291
   61   3HK1  IAM   7          3HK1      IAM   7   2.526   8.729  -8.226
   62   1HK2  IAM   7          1HK2      IAM   7  -0.385  10.086 -10.088
   63   2HK2  IAM   7          2HK2      IAM   7   0.268  10.762  -8.615
   64   3HK2  IAM   7          3HK2      IAM   7   1.344  10.217  -9.878
   65   2HB   IAM   7          2HB       IAM   7  -1.761   8.860  -1.173
   66   1HD   IAM   7          1HD       IAM   7  -4.226   8.150  -3.790
   67   2HD   IAM   7          2HD       IAM   7  -0.162   9.057  -2.973
   68    H    THR   8           H        THR   8  -2.073   4.349  -2.299
   69    HA   THR   8           HA       THR   8  -4.943   4.192  -2.872
   70    HB   THR   8           HB       THR   8  -2.841   3.231  -4.859
   71    HG1  THR   8           1HG      THR   8  -4.250   5.790  -4.554
   72   1HG2  THR   8          1HG2      THR   8  -4.886   4.018  -6.367
   73   2HG2  THR   8          2HG2      THR   8  -4.962   2.436  -5.555
   74   3HG2  THR   8          3HG2      THR   8  -5.817   3.834  -4.861
   75    H    PHE   9           H        PHE   9  -2.618   3.118  -0.964
   76    HA   PHE   9           HA       PHE   9  -2.055   0.568  -1.202
   77   1HB   PHE   9          1HB       PHE   9  -1.583   1.643   0.888
   78   2HB   PHE   9          2HB       PHE   9  -3.221   2.251   1.048
   79    HD1  PHE   9           1HD      PHE   9  -1.218  -0.872   1.212
   80    HD2  PHE   9           2HD      PHE   9  -4.783   1.115   2.370
   81    HE1  PHE   9           1HE      PHE   9  -1.770  -2.768   2.763
   82    HE2  PHE   9           2HE      PHE   9  -5.335  -0.778   3.922
   83    HZ   PHE   9           HZ       PHE   9  -3.822  -2.698   4.099
   84    H    193  10           H        193  10  -3.110  -1.052  -2.073
   85    HA   193  10           HA       193  10  -5.925  -1.416  -1.181
   86   2HB   193  10          2HB       193  10  -6.159  -0.829  -3.451
   87   2HG   193  10          2HG       193  10  -4.596  -2.501  -5.031
   88    HD   193  10           HD       193  10  -4.911   0.293  -5.041
   89   2HZ   193  10          2HZ       193  10  -2.753   1.175  -6.814
   90   2HT   193  10          2HT       193  10  -0.518   0.083  -6.753
   91    HH   193  10           HH       193  10   0.772   2.105  -6.894
   92   1HB   193  10          1HB       193  10  -6.248  -2.589  -3.482
   93   1HG   193  10          1HG       193  10  -3.500  -2.078  -3.718
   94   1HZ   193  10          1HZ       193  10  -2.454   1.879  -5.206
   95   1HT   193  10          1HT       193  10  -0.219   0.786  -5.146
   96    H    SER  11           H        SER  11  -5.278  -3.019   0.473
   97    HA   SER  11           HA       SER  11  -5.319  -5.646  -0.041
   98   1HB   SER  11          1HB       SER  11  -2.761  -6.242   0.078
   99   2HB   SER  11          2HB       SER  11  -3.423  -5.816  -1.491
  100    HG   SER  11           HG       SER  11  -2.610  -3.672  -1.154
  101    H    CYS  12           H        CYS  12  -3.739  -6.918   1.696
  102    HA   CYS  12           HA       CYS  12  -3.685  -7.343   3.860
  103   1HB   CYS  12          1HB       CYS  12  -1.629  -6.117   3.667
  104   2HB   CYS  12          2HB       CYS  12  -2.458  -4.583   3.843
  Start of MODEL    6
    1   1H    TYR   1          1H        TYR   1   1.286 -10.045   5.020
    2   2H    TYR   1          2H        TYR   1   2.700 -10.909   5.309
    3    HA   TYR   1           HA       TYR   1   3.850  -9.235   3.894
    4   1HB   TYR   1          1HB       TYR   1   2.703 -10.490   1.817
    5   2HB   TYR   1          2HB       TYR   1   3.587 -11.440   2.996
    6    HD1  TYR   1           1HD      TYR   1   0.120  -9.985   2.978
    7    HD2  TYR   1           2HD      TYR   1   2.552 -13.488   3.306
    8    HE1  TYR   1           1HE      TYR   1  -1.953 -11.392   3.409
    9    HE2  TYR   1           2HE      TYR   1   0.471 -14.885   3.736
   10    HH   TYR   1           HH       TYR   1  -1.665 -14.866   4.085
   11    H    CYS   2           H        CYS   2   2.109  -7.382   4.923
   12    HA   CYS   2           HA       CYS   2   0.079  -6.677   3.095
   13   1HB   CYS   2          1HB       CYS   2   1.395  -5.303   5.420
   14   2HB   CYS   2          2HB       CYS   2   0.289  -4.427   4.380
   15    H    LYS   3           H        LYS   3   0.103  -4.804   1.621
   16    HA   LYS   3           HA       LYS   3   2.796  -3.888   0.930
   17   1HB   LYS   3          1HB       LYS   3   0.746  -5.103  -0.930
   18   2HB   LYS   3          2HB       LYS   3   2.027  -4.058  -1.507
   19   1HG   LYS   3          1HG       LYS   3   3.693  -5.600  -0.313
   20   2HG   LYS   3          2HG       LYS   3   2.360  -6.692  -0.004
   21   1HD   LYS   3          1HD       LYS   3   2.556  -5.807  -2.836
   22   2HD   LYS   3          2HD       LYS   3   3.944  -6.721  -2.283
   23   1HE   LYS   3          1HE       LYS   3   1.642  -8.083  -1.269
   24   2HE   LYS   3          2HE       LYS   3   1.274  -7.680  -2.934
   25   1HZ   LYS   3          1HZ       LYS   3   2.439  -9.670  -3.126
   26   2HZ   LYS   3          2HZ       LYS   3   3.649  -8.608  -3.369
   27    H    PHE   4           H        PHE   4   2.862  -1.769  -0.050
   28    HA   PHE   4           HA       PHE   4   0.389  -0.273   0.468
   29   1HB   PHE   4          1HB       PHE   4   3.315   0.672   0.387
   30   2HB   PHE   4          2HB       PHE   4   1.950   1.601   0.976
   31    HD1  PHE   4           1HD      PHE   4   1.228   1.417   3.216
   32    HD2  PHE   4           2HD      PHE   4   4.052  -1.357   1.691
   33    HE1  PHE   4           1HE      PHE   4   1.650   0.567   5.542
   34    HE2  PHE   4           2HE      PHE   4   4.474  -2.208   4.014
   35    HZ   PHE   4           HZ       PHE   4   3.268  -1.234   5.912
   36    HA   DHN   5           HA       DHN   5   1.803   1.808  -3.359
   37   1HB   DHN   5          1HB       DHN   5  -0.614   0.370  -3.229
   38   2HB   DHN   5          2HB       DHN   5  -1.192   1.942  -3.727
   39   1HG   DHN   5          1HG       DHN   5  -0.791   1.208  -5.879
   40   2HG   DHN   5          2HG       DHN   5   0.886   1.589  -5.583
   41    H    DHN   5           H        DHN   5   0.484   1.956  -0.832
   42    H    DTR   6           H        DTR   6   1.784   3.602  -1.116
   43    HA   DTR   6           HA       DTR   6   1.386   5.989  -2.507
   44   1HB   DTR   6          1HB       DTR   6   1.560   6.586   0.231
   45   2HB   DTR   6          2HB       DTR   6   2.223   4.966   0.174
   46    HD1  DTR   6           HD       DTR   6   4.715   4.738  -0.723
   47    HE1  DTR   6           1HE      DTR   6   6.608   6.361  -1.587
   48    HZ2  DTR   6           2HZ      DTR   6   6.647   9.113  -2.334
   49    HH2  DTR   6           HH       DTR   6   5.149  11.131  -2.539
   50    HZ3  DTR   6           3HZ      DTR   6   2.780  10.952  -1.955
   51    HE3  DTR   6           3HE      DTR   6   1.736   8.832  -1.151
   52    H    IAM   7           H        IAM   7  -0.618   6.746  -3.077
   53    HA   IAM   7           HA       IAM   7  -2.618   6.875  -0.969
   54   1HT   IAM   7          1HT       IAM   7  -3.408  13.351   0.736
   55   2HT   IAM   7          2HT       IAM   7  -1.665  13.410   0.602
   56    HH   IAM   7           HH       IAM   7  -3.139  12.492   2.915
   57    HI   IAM   7           HI       IAM   7  -1.265  10.558   2.464
   58   1HB   IAM   7          1HB       IAM   7  -1.850   8.296  -3.503
   59   1HK1  IAM   7          1HK1      IAM   7  -0.850  12.844   4.402
   60   2HK1  IAM   7          2HK1      IAM   7  -1.804  11.414   4.717
   61   3HK1  IAM   7          3HK1      IAM   7  -0.075  11.280   4.502
   62   1HK2  IAM   7          1HK2      IAM   7  -0.082  12.020   0.864
   63   2HK2  IAM   7          2HK2      IAM   7   0.167  13.201   2.127
   64   3HK2  IAM   7          3HK2      IAM   7   0.942  11.639   2.228
   65   2HB   IAM   7          2HB       IAM   7  -3.580   8.158  -3.267
   66   1HD   IAM   7          1HD       IAM   7  -3.926   8.497  -0.405
   67   2HD   IAM   7          2HD       IAM   7  -1.257  10.478  -3.042
   68    H    THR   8           H        THR   8  -1.737   4.548  -3.055
   69    HA   THR   8           HA       THR   8  -4.521   3.909  -3.790
   70    HB   THR   8           HB       THR   8  -1.851   3.515  -5.203
   71    HG1  THR   8           1HG      THR   8  -4.577   4.417  -5.819
   72   1HG2  THR   8          1HG2      THR   8  -3.485   2.315  -6.925
   73   2HG2  THR   8          2HG2      THR   8  -2.740   1.360  -5.621
   74   3HG2  THR   8          3HG2      THR   8  -4.422   1.922  -5.462
   75    H    PHE   9           H        PHE   9  -2.286   3.321  -1.472
   76    HA   PHE   9           HA       PHE   9  -1.735   0.719  -1.296
   77   1HB   PHE   9          1HB       PHE   9  -1.153   2.145   0.542
   78   2HB   PHE   9          2HB       PHE   9  -2.760   2.841   0.628
   79    HD1  PHE   9           1HD      PHE   9  -3.649   2.449   2.713
   80    HD2  PHE   9           2HD      PHE   9  -1.539  -0.690   0.788
   81    HE1  PHE   9           1HE      PHE   9  -4.218   0.903   4.609
   82    HE2  PHE   9           2HE      PHE   9  -2.110  -2.236   2.681
   83    HZ   PHE   9           HZ       PHE   9  -3.441  -1.421   4.570
   84    H    193  10           H        193  10  -2.759  -1.128  -1.397
   85    HA   193  10           HA       193  10  -5.591  -1.153  -0.516
   86   2HB   193  10          2HB       193  10  -5.441  -0.964  -3.042
   87   2HG   193  10          2HG       193  10  -4.850  -3.005  -4.295
   88    HD   193  10           HD       193  10  -2.814  -1.264  -3.392
   89   2HZ   193  10          2HZ       193  10  -0.429  -2.434  -4.628
   90   2HT   193  10          2HT       193  10  -0.150  -4.903  -4.786
   91    HH   193  10           HH       193  10   2.170  -4.951  -4.164
   92   1HB   193  10          1HB       193  10  -6.364  -2.348  -2.458
   93   1HG   193  10          1HG       193  10  -4.381  -3.815  -2.802
   94   1HZ   193  10          1HZ       193  10  -0.224  -2.525  -2.862
   95   1HT   193  10          1HT       193  10   0.055  -4.994  -3.021
   96    H    SER  11           H        SER  11  -6.370  -3.608  -0.323
   97    HA   SER  11           HA       SER  11  -6.104  -5.567   0.766
   98   1HB   SER  11          1HB       SER  11  -4.104  -6.971  -0.228
   99   2HB   SER  11          2HB       SER  11  -5.436  -6.562  -1.297
  100    HG   SER  11           HG       SER  11  -4.158  -4.787  -2.064
  101    H    CYS  12           H        CYS  12  -4.122  -7.088   1.751
  102    HA   CYS  12           HA       CYS  12  -3.496  -5.999   4.102
  103   1HB   CYS  12          1HB       CYS  12  -3.147  -8.362   3.412
  104   2HB   CYS  12          2HB       CYS  12  -1.685  -7.881   2.573
  Start of MODEL    7
    1   1H    TYR   1          1H        TYR   1   1.827  -8.857   6.652
    2   2H    TYR   1          2H        TYR   1   1.085 -10.092   5.785
    3    HA   TYR   1           HA       TYR   1   3.364  -8.474   4.901
    4   1HB   TYR   1          1HB       TYR   1   3.166  -9.810   2.863
    5   2HB   TYR   1          2HB       TYR   1   3.071 -10.968   4.176
    6    HD1  TYR   1           1HD      TYR   1   0.859 -11.943   4.823
    7    HD2  TYR   1           2HD      TYR   1   1.305  -9.433   1.388
    8    HE1  TYR   1           1HE      TYR   1  -1.368 -12.774   3.917
    9    HE2  TYR   1           2HE      TYR   1  -0.923 -10.271   0.494
   10    HH   TYR   1           HH       TYR   1  -2.552 -11.670   0.758
   11    H    CYS   2           H        CYS   2   2.879  -6.589   3.844
   12    HA   CYS   2           HA       CYS   2   0.096  -6.223   3.040
   13   1HB   CYS   2          1HB       CYS   2   1.724  -4.206   4.598
   14   2HB   CYS   2          2HB       CYS   2   0.144  -3.916   3.898
   15    H    LYS   3           H        LYS   3  -0.097  -4.458   1.361
   16    HA   LYS   3           HA       LYS   3   2.461  -3.985   0.005
   17   1HB   LYS   3          1HB       LYS   3   0.677  -5.793  -0.919
   18   2HB   LYS   3          2HB       LYS   3   0.033  -4.348  -1.672
   19   1HG   LYS   3          1HG       LYS   3   1.817  -4.138  -3.097
   20   2HG   LYS   3          2HG       LYS   3   2.985  -4.531  -1.851
   21   1HD   LYS   3          1HD       LYS   3   3.138  -6.352  -3.368
   22   2HD   LYS   3          2HD       LYS   3   2.163  -6.980  -2.056
   23   1HE   LYS   3          1HE       LYS   3   0.181  -6.942  -3.313
   24   2HE   LYS   3          2HE       LYS   3   0.730  -5.636  -4.346
   25   1HZ   LYS   3          1HZ       LYS   3   0.932  -7.498  -5.708
   26   2HZ   LYS   3          2HZ       LYS   3   2.454  -7.393  -5.140
   27    H    PHE   4           H        PHE   4   2.880  -1.849   0.032
   28    HA   PHE   4           HA       PHE   4   0.578  -0.047   0.136
   29   1HB   PHE   4          1HB       PHE   4   3.478   0.787   0.447
   30   2HB   PHE   4          2HB       PHE   4   2.077   1.395   1.306
   31    HD1  PHE   4           1HD      PHE   4   1.153   0.138   3.218
   32    HD2  PHE   4           2HD      PHE   4   4.710  -1.103   1.267
   33    HE1  PHE   4           1HE      PHE   4   1.721  -1.322   5.182
   34    HE2  PHE   4           2HE      PHE   4   5.279  -2.564   3.227
   35    HZ   PHE   4           HZ       PHE   4   3.778  -2.654   5.161
   36    HA   DHN   5           HA       DHN   5   2.401   1.915  -3.415
   37   1HB   DHN   5          1HB       DHN   5  -0.068   0.493  -3.759
   38   2HB   DHN   5          2HB       DHN   5  -0.387   2.056  -4.469
   39   1HG   DHN   5          1HG       DHN   5   2.107   1.408  -5.649
   40   2HG   DHN   5          2HG       DHN   5   1.398  -0.177  -5.468
   41    H    DHN   5           H        DHN   5   0.426   1.771  -1.286
   42    H    DTR   6           H        DTR   6   1.687   3.561  -1.074
   43    HA   DTR   6           HA       DTR   6   1.134   5.977  -2.579
   44   1HB   DTR   6          1HB       DTR   6   2.244   7.039  -0.662
   45   2HB   DTR   6          2HB       DTR   6   2.012   5.615   0.333
   46    HD1  DTR   6           HD       DTR   6   4.345   4.520   0.714
   47    HE1  DTR   6           1HE      DTR   6   6.522   3.954  -0.669
   48    HZ2  DTR   6           2HZ      DTR   6   7.323   4.445  -3.362
   49    HH2  DTR   6           HH       DTR   6   6.519   5.504  -5.505
   50    HZ3  DTR   6           3HZ      DTR   6   4.314   6.555  -5.589
   51    HE3  DTR   6           3HE      DTR   6   2.773   6.642  -3.628
   52    H    IAM   7           H        IAM   7  -0.938   6.752  -2.592
   53    HA   IAM   7           HA       IAM   7  -2.513   6.393  -0.160
   54   1HT   IAM   7          1HT       IAM   7   1.549  12.330  -0.415
   55   2HT   IAM   7          2HT       IAM   7   1.614  12.394  -2.162
   56    HH   IAM   7           HH       IAM   7   3.425  10.885  -0.412
   57    HI   IAM   7           HI       IAM   7   2.957   9.415  -2.675
   58   1HB   IAM   7          1HB       IAM   7  -3.274   8.034  -2.613
   59   1HK1  IAM   7          1HK1      IAM   7   5.392  11.169  -2.301
   60   2HK1  IAM   7          2HK1      IAM   7   5.177   9.581  -1.606
   61   3HK1  IAM   7          3HK1      IAM   7   5.308   9.766  -3.339
   62   1HK2  IAM   7          1HK2      IAM   7   2.005  11.393  -3.802
   63   2HK2  IAM   7          2HK2      IAM   7   3.519  12.240  -3.597
   64   3HK2  IAM   7          3HK2      IAM   7   3.436  10.837  -4.635
   65   2HB   IAM   7          2HB       IAM   7  -3.658   8.365  -0.936
   66   1HD   IAM   7          1HD       IAM   7  -1.819   9.520  -3.581
   67   2HD   IAM   7          2HD       IAM   7  -1.356   8.636   0.543
   68    H    THR   8           H        THR   8  -1.949   4.555  -2.758
   69    HA   THR   8           HA       THR   8  -4.800   3.933  -3.176
   70    HB   THR   8           HB       THR   8  -2.374   3.705  -5.033
   71    HG1  THR   8           1HG      THR   8  -4.936   5.140  -4.968
   72   1HG2  THR   8          1HG2      THR   8  -4.408   3.242  -6.684
   73   2HG2  THR   8          2HG2      THR   8  -3.702   1.888  -5.773
   74   3HG2  THR   8          3HG2      THR   8  -5.213   2.643  -5.213
   75    H    PHE   9           H        PHE   9  -2.370   3.054  -1.253
   76    HA   PHE   9           HA       PHE   9  -1.594   0.554  -1.585
   77   1HB   PHE   9          1HB       PHE   9  -1.084   1.461   0.533
   78   2HB   PHE   9          2HB       PHE   9  -2.660   2.211   0.690
   79    HD1  PHE   9           1HD      PHE   9  -4.647   0.679   1.242
   80    HD2  PHE   9           2HD      PHE   9  -0.600  -0.519   1.678
   81    HE1  PHE   9           1HE      PHE   9  -5.355  -1.139   2.822
   82    HE2  PHE   9           2HE      PHE   9  -1.308  -2.338   3.255
   83    HZ   PHE   9           HZ       PHE   9  -3.676  -2.625   3.811
   84    H    193  10           H        193  10  -2.327  -1.484  -1.592
   85    HA   193  10           HA       193  10  -5.289  -1.733  -1.450
   86   2HB   193  10          2HB       193  10  -5.223  -3.459  -3.134
   87   2HG   193  10          2HG       193  10  -3.938  -0.850  -3.599
   88    HD   193  10           HD       193  10  -3.278  -2.602  -5.970
   89   2HZ   193  10          2HZ       193  10  -0.437  -3.173  -5.534
   90   2HT   193  10          2HT       193  10   0.777  -2.217  -3.582
   91    HH   193  10           HH       193  10   2.775  -1.624  -4.775
   92   1HB   193  10          1HB       193  10  -3.466  -3.568  -3.052
   93   1HG   193  10          1HG       193  10  -5.134  -1.702  -4.571
   94   1HZ   193  10          1HZ       193  10  -0.558  -1.550  -6.254
   95   1HT   193  10          1HT       193  10   0.656  -0.594  -4.302
   96    H    SER  11           H        SER  11  -5.759  -4.393  -1.173
   97    HA   SER  11           HA       SER  11  -5.873  -5.967   0.463
   98   1HB   SER  11          1HB       SER  11  -4.054  -7.477   0.343
   99   2HB   SER  11          2HB       SER  11  -3.916  -6.637  -1.193
  100    HG   SER  11           HG       SER  11  -2.306  -5.291  -0.207
  101    H    CYS  12           H        CYS  12  -4.076  -6.839   2.429
  102    HA   CYS  12           HA       CYS  12  -3.808  -6.452   4.587
  103   1HB   CYS  12          1HB       CYS  12  -1.691  -5.659   3.751
  104   2HB   CYS  12          2HB       CYS  12  -2.350  -4.065   3.442
  Start of MODEL    8
    1   1H    TYR   1          1H        TYR   1   3.060  -9.033   3.245
    2   2H    TYR   1          2H        TYR   1   4.692  -9.107   3.645
    3    HA   TYR   1           HA       TYR   1   2.801  -9.295   5.802
    4   1HB   TYR   1          1HB       TYR   1   4.704  -7.664   6.654
    5   2HB   TYR   1          2HB       TYR   1   5.161  -9.327   6.341
    6    HD1  TYR   1           1HD      TYR   1   6.999  -9.765   4.974
    7    HD2  TYR   1           2HD      TYR   1   5.007  -5.997   4.625
    8    HE1  TYR   1           1HE      TYR   1   8.787  -8.963   3.355
    9    HE2  TYR   1           2HE      TYR   1   6.801  -5.206   3.006
   10    HH   TYR   1           HH       TYR   1   8.701  -5.653   2.070
   11    H    CYS   2           H        CYS   2   1.610  -8.131   3.475
   12    HA   CYS   2           HA       CYS   2   0.277  -6.429   3.051
   13   1HB   CYS   2          1HB       CYS   2   1.353  -4.962   5.461
   14   2HB   CYS   2          2HB       CYS   2  -0.137  -4.645   4.596
   15    H    LYS   3           H        LYS   3   0.561  -4.746   1.544
   16    HA   LYS   3           HA       LYS   3   3.071  -3.281   1.619
   17   1HB   LYS   3          1HB       LYS   3   3.737  -3.848  -0.579
   18   2HB   LYS   3          2HB       LYS   3   3.421  -5.362   0.244
   19   1HG   LYS   3          1HG       LYS   3   0.943  -4.473  -0.941
   20   2HG   LYS   3          2HG       LYS   3   2.194  -4.343  -2.160
   21   1HD   LYS   3          1HD       LYS   3   2.014  -6.855  -0.474
   22   2HD   LYS   3          2HD       LYS   3   0.906  -6.639  -1.815
   23   1HE   LYS   3          1HE       LYS   3   2.673  -6.574  -3.427
   24   2HE   LYS   3          2HE       LYS   3   3.895  -6.251  -2.212
   25   1HZ   LYS   3          1HZ       LYS   3   4.140  -8.517  -2.608
   26   2HZ   LYS   3          2HZ       LYS   3   3.170  -8.559  -1.302
   27    H    PHE   4           H        PHE   4   2.948  -1.227   0.603
   28    HA   PHE   4           HA       PHE   4   0.193  -0.483  -0.082
   29   1HB   PHE   4          1HB       PHE   4   2.387   1.476   0.671
   30   2HB   PHE   4          2HB       PHE   4   0.674   1.582   1.021
   31    HD1  PHE   4           1HD      PHE   4  -0.233   0.681   3.034
   32    HD2  PHE   4           2HD      PHE   4   3.837  -0.004   2.049
   33    HE1  PHE   4           1HE      PHE   4   0.187  -0.166   5.360
   34    HE2  PHE   4           2HE      PHE   4   4.258  -0.852   4.374
   35    HZ   PHE   4           HZ       PHE   4   2.428  -0.921   6.001
   36    HA   DHN   5           HA       DHN   5   2.201   1.178  -3.631
   37   1HB   DHN   5          1HB       DHN   5  -0.346   0.126  -4.029
   38   2HB   DHN   5          2HB       DHN   5  -0.629   1.762  -4.572
   39   1HG   DHN   5          1HG       DHN   5   0.337   1.320  -6.615
   40   2HG   DHN   5          2HG       DHN   5   1.835   0.807  -5.881
   41    H    DHN   5           H        DHN   5  -0.035   1.286  -1.714
   42    H    DTR   6           H        DTR   6   1.047   3.088  -1.313
   43    HA   DTR   6           HA       DTR   6   1.200   5.481  -2.992
   44   1HB   DTR   6          1HB       DTR   6   2.385   6.430  -0.894
   45   2HB   DTR   6          2HB       DTR   6   2.354   4.810  -0.228
   46    HD1  DTR   6           HD       DTR   6   4.580   3.518  -0.639
   47    HE1  DTR   6           1HE      DTR   6   6.594   3.525  -2.346
   48    HZ2  DTR   6           2HZ      DTR   6   7.156   5.011  -4.715
   49    HH2  DTR   6           HH       DTR   6   6.196   6.811  -6.198
   50    HZ3  DTR   6           3HZ      DTR   6   4.035   7.813  -5.652
   51    HE3  DTR   6           3HE      DTR   6   2.689   7.141  -3.661
   52    H    IAM   7           H        IAM   7  -0.672   6.657  -2.898
   53    HA   IAM   7           HA       IAM   7  -2.146   6.633  -0.381
   54   1HT   IAM   7          1HT       IAM   7   2.019  11.753   1.067
   55   2HT   IAM   7          2HT       IAM   7   2.042  12.581  -0.474
   56    HH   IAM   7           HH       IAM   7   3.904  10.468   0.404
   57    HI   IAM   7           HI       IAM   7   3.453  10.321  -2.311
   58   1HB   IAM   7          1HB       IAM   7  -2.359   8.317  -2.950
   59   1HK1  IAM   7          1HK1      IAM   7   5.911  11.561  -1.055
   60   2HK1  IAM   7          2HK1      IAM   7   5.639   9.848  -1.269
   61   3HK1  IAM   7          3HK1      IAM   7   5.832  10.881  -2.664
   62   1HK2  IAM   7          1HK2      IAM   7   2.579  12.630  -2.294
   63   2HK2  IAM   7          2HK2      IAM   7   4.103  13.204  -1.663
   64   3HK2  IAM   7          3HK2      IAM   7   4.025  12.525  -3.271
   65   2HB   IAM   7          2HB       IAM   7  -3.241   8.646  -1.473
   66   1HD   IAM   7          1HD       IAM   7  -1.069   8.200   0.532
   67   2HD   IAM   7          2HD       IAM   7  -1.038  10.227  -3.195
   68    H    THR   8           H        THR   8  -2.120   4.405  -2.490
   69    HA   THR   8           HA       THR   8  -5.038   4.312  -2.803
   70    HB   THR   8           HB       THR   8  -3.055   3.456  -4.967
   71    HG1  THR   8           1HG      THR   8  -4.640   5.886  -4.508
   72   1HG2  THR   8          1HG2      THR   8  -5.265   4.094  -6.306
   73   2HG2  THR   8          2HG2      THR   8  -5.150   2.500  -5.525
   74   3HG2  THR   8          3HG2      THR   8  -6.062   3.811  -4.740
   75    H    PHE   9           H        PHE   9  -2.556   3.122  -1.153
   76    HA   PHE   9           HA       PHE   9  -2.137   0.547  -1.541
   77   1HB   PHE   9          1HB       PHE   9  -1.314   1.505   0.486
   78   2HB   PHE   9          2HB       PHE   9  -2.856   2.249   0.865
   79    HD1  PHE   9           1HD      PHE   9  -1.605  -1.241   0.355
   80    HD2  PHE   9           2HD      PHE   9  -3.853   1.433   2.764
   81    HE1  PHE   9           1HE      PHE   9  -2.111  -3.109   1.955
   82    HE2  PHE   9           2HE      PHE   9  -4.358  -0.432   4.365
   83    HZ   PHE   9           HZ       PHE   9  -3.483  -2.680   3.940
   84    H    193  10           H        193  10  -3.370  -1.018  -2.255
   85    HA   193  10           HA       193  10  -6.056  -1.256  -0.998
   86   2HB   193  10          2HB       193  10  -6.495  -0.581  -3.241
   87   2HG   193  10          2HG       193  10  -5.520  -1.972  -5.174
   88    HD   193  10           HD       193  10  -3.894   0.148  -3.681
   89   2HZ   193  10          2HZ       193  10  -3.397   1.708  -6.110
   90   2HT   193  10          2HT       193  10  -3.559   0.660  -8.361
   91    HH   193  10           HH       193  10  -1.596   1.693  -9.280
   92   1HB   193  10          1HB       193  10  -6.813  -2.314  -3.213
   93   1HG   193  10          1HG       193  10  -4.355  -2.598  -4.011
   94   1HZ   193  10          1HZ       193  10  -1.934   0.757  -5.771
   95   1HT   193  10          1HT       193  10  -2.095  -0.293  -8.023
   96    H    SER  11           H        SER  11  -4.491  -2.715   0.468
   97    HA   SER  11           HA       SER  11  -4.865  -5.465  -0.282
   98   1HB   SER  11          1HB       SER  11  -2.621  -6.159  -0.586
   99   2HB   SER  11          2HB       SER  11  -2.676  -4.695  -1.555
  100    HG   SER  11           HG       SER  11  -1.739  -3.576   0.247
  101    H    CYS  12           H        CYS  12  -3.407  -6.805   1.484
  102    HA   CYS  12           HA       CYS  12  -3.432  -7.395   3.600
  103   1HB   CYS  12          1HB       CYS  12  -1.549  -5.867   3.684
  104   2HB   CYS  12          2HB       CYS  12  -2.614  -4.511   3.999
  Start of MODEL    9
    1   1H    TYR   1          1H        TYR   1   5.458  -8.933   4.435
    2   2H    TYR   1          2H        TYR   1   5.111  -7.497   5.236
    3    HA   TYR   1           HA       TYR   1   3.445  -9.162   3.750
    4   1HB   TYR   1          1HB       TYR   1   1.642  -9.349   5.465
    5   2HB   TYR   1          2HB       TYR   1   3.095 -10.097   6.100
    6    HD1  TYR   1           1HD      TYR   1   4.692  -8.321   7.410
    7    HD2  TYR   1           2HD      TYR   1   0.456  -7.985   6.912
    8    HE1  TYR   1           1HE      TYR   1   4.562  -6.821   9.460
    9    HE2  TYR   1           2HE      TYR   1   0.341  -6.486   8.962
   10    HH   TYR   1           HH       TYR   1   1.425  -5.637  10.630
   11    H    CYS   2           H        CYS   2   1.229  -7.964   3.482
   12    HA   CYS   2           HA       CYS   2   0.122  -6.136   2.976
   13   1HB   CYS   2          1HB       CYS   2   1.908  -4.733   4.974
   14   2HB   CYS   2          2HB       CYS   2   0.489  -4.029   4.222
   15    H    LYS   3           H        LYS   3   0.313  -4.226   1.530
   16    HA   LYS   3           HA       LYS   3   2.931  -3.385   0.746
   17   1HB   LYS   3          1HB       LYS   3   1.544  -5.515  -0.746
   18   2HB   LYS   3          2HB       LYS   3   2.049  -4.163  -1.739
   19   1HG   LYS   3          1HG       LYS   3   4.283  -4.622  -1.466
   20   2HG   LYS   3          2HG       LYS   3   4.102  -5.018   0.230
   21   1HD   LYS   3          1HD       LYS   3   4.776  -6.987  -1.202
   22   2HD   LYS   3          2HD       LYS   3   3.309  -7.257  -0.286
   23   1HE   LYS   3          1HE       LYS   3   1.908  -6.909  -2.222
   24   2HE   LYS   3          2HE       LYS   3   3.226  -6.220  -3.148
   25   1HZ   LYS   3          1HZ       LYS   3   3.149  -8.407  -3.898
   26   2HZ   LYS   3          2HZ       LYS   3   4.308  -8.535  -2.763
   27    H    PHE   4           H        PHE   4   2.754  -1.249   0.336
   28    HA   PHE   4           HA       PHE   4   0.110  -0.311  -0.534
   29   1HB   PHE   4          1HB       PHE   4   1.172   1.880   0.579
   30   2HB   PHE   4          2HB       PHE   4   0.497   0.640   1.619
   31    HD1  PHE   4           1HD      PHE   4   3.646   2.016   0.277
   32    HD2  PHE   4           2HD      PHE   4   1.875  -0.598   3.113
   33    HE1  PHE   4           1HE      PHE   4   5.850   1.805   1.461
   34    HE2  PHE   4           2HE      PHE   4   4.078  -0.808   4.297
   35    HZ   PHE   4           HZ       PHE   4   6.040   0.396   3.456
   36    HA   DHN   5           HA       DHN   5   2.676   2.015  -3.329
   37   1HB   DHN   5          1HB       DHN   5   0.150   0.873  -4.343
   38   2HB   DHN   5          2HB       DHN   5   0.451   2.384  -5.167
   39   1HG   DHN   5          1HG       DHN   5   2.636   1.559  -6.048
   40   2HG   DHN   5          2HG       DHN   5   2.587   0.135  -5.039
   41    H    DHN   5           H        DHN   5   0.145   1.711  -1.876
   42    H    DTR   6           H        DTR   6   1.729   3.627  -1.189
   43    HA   DTR   6           HA       DTR   6   1.249   6.072  -2.700
   44   1HB   DTR   6          1HB       DTR   6   2.371   5.430   0.084
   45   2HB   DTR   6          2HB       DTR   6   3.322   5.855  -1.325
   46    HD1  DTR   6           HD       DTR   6   3.432   8.495  -1.968
   47    HE1  DTR   6           1HE      DTR   6   2.878  10.745  -0.704
   48    HZ2  DTR   6           2HZ      DTR   6   1.399  11.358   1.658
   49    HH2  DTR   6           HH       DTR   6   0.055  10.269   3.492
   50    HZ3  DTR   6           3HZ      DTR   6  -0.249   7.843   3.501
   51    HE3  DTR   6           3HE      DTR   6   0.716   6.347   1.751
   52    H    IAM   7           H        IAM   7  -0.841   6.789  -2.701
   53    HA   IAM   7           HA       IAM   7  -2.381   6.383  -0.245
   54   1HT   IAM   7          1HT       IAM   7  -0.757  10.817  -6.910
   55   2HT   IAM   7          2HT       IAM   7  -2.053   9.867  -7.600
   56    HH   IAM   7           HH       IAM   7  -0.473   7.918  -7.722
   57    HI   IAM   7           HI       IAM   7   1.771   8.508  -8.120
   58   1HB   IAM   7          1HB       IAM   7  -3.814   8.204  -1.494
   59   1HK1  IAM   7          1HK1      IAM   7   1.198  10.788  -6.215
   60   2HK1  IAM   7          2HK1      IAM   7   1.805   9.215  -5.755
   61   3HK1  IAM   7          3HK1      IAM   7   2.789  10.278  -6.731
   62   1HK2  IAM   7          1HK2      IAM   7   0.734   9.980  -9.809
   63   2HK2  IAM   7          2HK2      IAM   7   0.566  11.238  -8.610
   64   3HK2  IAM   7          3HK2      IAM   7   2.156  10.730  -9.125
   65   2HB   IAM   7          2HB       IAM   7  -2.256   8.712  -0.875
   66   1HD   IAM   7          1HD       IAM   7  -1.009  10.027  -2.283
   67   2HD   IAM   7          2HD       IAM   7  -3.589   7.122  -3.988
   68    H    THR   8           H        THR   8  -1.860   4.474  -2.675
   69    HA   THR   8           HA       THR   8  -4.712   4.003  -3.251
   70    HB   THR   8           HB       THR   8  -2.211   3.687  -4.985
   71    HG1  THR   8           1HG      THR   8  -4.797   5.074  -5.099
   72   1HG2  THR   8          1HG2      THR   8  -4.152   3.124  -6.716
   73   2HG2  THR   8          2HG2      THR   8  -3.467   1.818  -5.720
   74   3HG2  THR   8          3HG2      THR   8  -5.018   2.564  -5.265
   75    H    PHE   9           H        PHE   9  -2.437   3.061  -1.191
   76    HA   PHE   9           HA       PHE   9  -1.746   0.527  -1.422
   77   1HB   PHE   9          1HB       PHE   9  -1.361   1.602   0.679
   78   2HB   PHE   9          2HB       PHE   9  -3.010   2.187   0.785
   79    HD1  PHE   9           1HD      PHE   9  -1.566  -1.240   0.402
   80    HD2  PHE   9           2HD      PHE   9  -3.999   1.373   2.696
   81    HE1  PHE   9           1HE      PHE   9  -2.138  -3.133   1.951
   82    HE2  PHE   9           2HE      PHE   9  -4.569  -0.518   4.247
   83    HZ   PHE   9           HZ       PHE   9  -3.633  -2.748   3.853
   84    H    193  10           H        193  10  -2.555  -1.510  -1.262
   85    HA   193  10           HA       193  10  -5.513  -1.685  -1.111
   86   2HB   193  10          2HB       193  10  -5.731  -2.366  -3.242
   87   2HG   193  10          2HG       193  10  -3.682  -0.828  -3.521
   88    HD   193  10           HD       193  10  -2.092  -3.432  -3.248
   89   2HZ   193  10          2HZ       193  10   0.377  -2.035  -2.517
   90   2HT   193  10          2HT       193  10   0.714   0.361  -3.101
   91    HH   193  10           HH       193  10   2.998   0.146  -3.810
   92   1HB   193  10          1HB       193  10  -4.591  -3.685  -2.981
   93   1HG   193  10          1HG       193  10  -3.947  -2.013  -4.797
   94   1HZ   193  10          1HZ       193  10   0.492  -2.470  -4.239
   95   1HT   193  10          1HT       193  10   0.829  -0.074  -4.822
   96    H    SER  11           H        SER  11  -6.211  -4.113  -0.741
   97    HA   SER  11           HA       SER  11  -6.110  -5.997   0.483
   98   1HB   SER  11          1HB       SER  11  -4.290  -7.481   0.059
   99   2HB   SER  11          2HB       SER  11  -4.370  -6.519  -1.407
  100    HG   SER  11           HG       SER  11  -2.653  -5.222  -0.541
  101    H    CYS  12           H        CYS  12  -4.414  -7.156   2.240
  102    HA   CYS  12           HA       CYS  12  -3.757  -7.045   4.330
  103   1HB   CYS  12          1HB       CYS  12  -1.797  -5.958   3.501
  104   2HB   CYS  12          2HB       CYS  12  -2.611  -4.408   3.411
  Start of MODEL   10
    1   1H    TYR   1          1H        TYR   1   4.505  -6.151  -2.823
    2   2H    TYR   1          2H        TYR   1   3.642  -4.727  -2.592
    3    HA   TYR   1           HA       TYR   1   4.807  -6.514  -0.719
    4   1HB   TYR   1          1HB       TYR   1   5.243  -4.396   0.793
    5   2HB   TYR   1          2HB       TYR   1   6.441  -4.742  -0.439
    6    HD1  TYR   1           1HD      TYR   1   6.827  -3.232  -2.264
    7    HD2  TYR   1           2HD      TYR   1   3.573  -2.563   0.432
    8    HE1  TYR   1           1HE      TYR   1   6.506  -0.897  -3.220
    9    HE2  TYR   1           2HE      TYR   1   3.263  -0.229  -0.532
   10    HH   TYR   1           HH       TYR   1   4.044   1.280  -1.870
   11    H    CYS   2           H        CYS   2   3.261  -7.032   0.794
   12    HA   CYS   2           HA       CYS   2   0.654  -6.126   0.357
   13   1HB   CYS   2          1HB       CYS   2   1.745  -7.562   2.785
   14   2HB   CYS   2          2HB       CYS   2   0.060  -7.444   2.312
   15    H    LYS   3           H        LYS   3  -0.609  -4.584   1.490
   16    HA   LYS   3           HA       LYS   3  -1.093  -2.945   2.914
   17   1HB   LYS   3          1HB       LYS   3   0.263  -4.417   4.577
   18   2HB   LYS   3          2HB       LYS   3   1.539  -3.238   4.354
   19   1HG   LYS   3          1HG       LYS   3   0.324  -2.404   6.215
   20   2HG   LYS   3          2HG       LYS   3  -0.248  -1.429   4.876
   21   1HD   LYS   3          1HD       LYS   3  -2.233  -2.088   6.019
   22   2HD   LYS   3          2HD       LYS   3  -2.167  -3.141   4.621
   23   1HE   LYS   3          1HE       LYS   3  -2.686  -4.550   6.510
   24   2HE   LYS   3          2HE       LYS   3  -1.023  -4.893   6.079
   25   1HZ   LYS   3          1HZ       LYS   3  -0.907  -4.549   8.364
   26   2HZ   LYS   3          2HZ       LYS   3  -0.505  -3.064   7.831
   27    H    PHE   4           H        PHE   4  -0.878  -0.689   2.768
   28    HA   PHE   4           HA       PHE   4  -0.225   1.209   1.861
   29   1HB   PHE   4          1HB       PHE   4   2.655   0.253   1.790
   30   2HB   PHE   4          2HB       PHE   4   2.036   1.791   2.361
   31    HD1  PHE   4           1HD      PHE   4   3.128  -1.476   3.299
   32    HD2  PHE   4           2HD      PHE   4   0.782   1.817   4.588
   33    HE1  PHE   4           1HE      PHE   4   3.277  -2.297   5.668
   34    HE2  PHE   4           2HE      PHE   4   0.932   0.997   6.956
   35    HZ   PHE   4           HZ       PHE   4   2.176  -1.050   7.467
   36    HA   DHN   5           HA       DHN   5   1.790   0.940  -2.160
   37   1HB   DHN   5          1HB       DHN   5  -0.691  -0.285  -1.885
   38   2HB   DHN   5          2HB       DHN   5  -1.142   1.014  -2.963
   39   1HG   DHN   5          1HG       DHN   5   0.810   0.174  -4.549
   40   2HG   DHN   5          2HG       DHN   5   0.913  -1.237  -3.527
   41    H    DHN   5           H        DHN   5   0.337   2.237  -0.147
   42    H    DTR   6           H        DTR   6   1.611   3.510  -0.850
   43    HA   DTR   6           HA       DTR   6   1.647   5.111  -3.153
   44   1HB   DTR   6          1HB       DTR   6   3.111   5.612  -1.308
   45   2HB   DTR   6          2HB       DTR   6   1.926   6.904  -1.270
   46    HD1  DTR   6           HD       DTR   6  -0.135   6.512   0.666
   47    HE1  DTR   6           1HE      DTR   6  -0.039   5.519   3.109
   48    HZ2  DTR   6           2HZ      DTR   6   1.818   3.840   4.477
   49    HH2  DTR   6           HH       DTR   6   3.996   2.611   4.143
   50    HZ3  DTR   6           3HZ      DTR   6   5.138   2.726   1.985
   51    HE3  DTR   6           3HE      DTR   6   4.251   4.018   0.044
   52    H    IAM   7           H        IAM   7  -0.023   6.190  -4.147
   53    HA   IAM   7           HA       IAM   7  -2.271   7.074  -2.602
   54   1HT   IAM   7          1HT       IAM   7   3.094  11.231  -5.616
   55   2HT   IAM   7          2HT       IAM   7   3.328  10.907  -3.912
   56    HH   IAM   7           HH       IAM   7   1.297  12.960  -4.768
   57    HI   IAM   7           HI       IAM   7   3.323  12.810  -2.604
   58   1HB   IAM   7          1HB       IAM   7  -1.909   6.985  -5.646
   59   1HK1  IAM   7          1HK1      IAM   7   1.564  15.096  -3.520
   60   2HK1  IAM   7          2HK1      IAM   7   1.179  13.978  -2.233
   61   3HK1  IAM   7          3HK1      IAM   7   2.524  15.081  -2.059
   62   1HK2  IAM   7          1HK2      IAM   7   4.709  13.416  -4.555
   63   2HK2  IAM   7          2HK2      IAM   7   3.650  14.764  -4.890
   64   3HK2  IAM   7          3HK2      IAM   7   4.608  14.749  -3.431
   65   2HB   IAM   7          2HB       IAM   7  -2.854   8.145  -4.734
   66   1HD   IAM   7          1HD       IAM   7  -1.117   9.167  -2.713
   67   2HD   IAM   7          2HD       IAM   7  -0.157   8.046  -6.691
   68    H    THR   8           H        THR   8  -1.469   4.055  -3.521
   69    HA   THR   8           HA       THR   8  -4.257   3.377  -4.200
   70    HB   THR   8           HB       THR   8  -1.622   2.211  -5.243
   71    HG1  THR   8           1HG      THR   8  -4.010   3.520  -6.343
   72   1HG2  THR   8          1HG2      THR   8  -3.427   1.013  -6.786
   73   2HG2  THR   8          2HG2      THR   8  -3.000   0.285  -5.219
   74   3HG2  THR   8          3HG2      THR   8  -4.495   1.238  -5.378
   75    H    PHE   9           H        PHE   9  -2.303   3.546  -1.672
   76    HA   PHE   9           HA       PHE   9  -1.708   1.229  -0.575
   77   1HB   PHE   9          1HB       PHE   9  -1.568   3.187   0.793
   78   2HB   PHE   9          2HB       PHE   9  -3.193   3.700   0.385
   79    HD1  PHE   9           1HD      PHE   9  -4.206   4.002   2.463
   80    HD2  PHE   9           2HD      PHE   9  -2.090   0.402   1.707
   81    HE1  PHE   9           1HE      PHE   9  -5.049   3.052   4.629
   82    HE2  PHE   9           2HE      PHE   9  -2.934  -0.548   3.872
   83    HZ   PHE   9           HZ       PHE   9  -4.401   0.788   5.307
   84    H    193  10           H        193  10  -2.572  -0.642  -0.051
   85    HA   193  10           HA       193  10  -5.352  -0.849   0.680
   86   2HB   193  10          2HB       193  10  -5.468  -0.661  -1.861
   87   2HG   193  10          2HG       193  10  -4.733  -2.423  -3.240
   88    HD   193  10           HD       193  10  -2.593  -1.216  -1.861
   89   2HZ   193  10          2HZ       193  10  -0.260  -2.555  -3.023
   90   2HT   193  10          2HT       193  10  -0.317  -4.985  -3.564
   91    HH   193  10           HH       193  10   1.873  -5.497  -2.723
   92   1HB   193  10          1HB       193  10  -6.270  -2.071  -1.169
   93   1HG   193  10          1HG       193  10  -4.564  -3.549  -1.896
   94   1HZ   193  10          1HZ       193  10  -0.296  -2.940  -1.286
   95   1HT   193  10          1HT       193  10  -0.352  -5.369  -1.826
   96    H    SER  11           H        SER  11  -5.888  -3.183   1.304
   97    HA   SER  11           HA       SER  11  -3.911  -4.534   2.640
   98   1HB   SER  11          1HB       SER  11  -5.545  -6.607   2.047
   99   2HB   SER  11          2HB       SER  11  -6.030  -5.373   3.199
  100    HG   SER  11           HG       SER  11  -7.143  -4.317   1.460
  101    H    CYS  12           H        CYS  12  -3.122  -6.834   2.167
  102    HA   CYS  12           HA       CYS  12  -1.225  -6.791   0.293
  103   1HB   CYS  12          1HB       CYS  12  -1.605  -8.516   2.081
  104   2HB   CYS  12          2HB       CYS  12  -2.757  -9.295   1.015