*HEADER    HORMONE/GROWTH FACTOR                   09-NOV-04   1XXZ              
*TITLE     SOLUTION STRUCTURE OF SST1-SELECTIVE SOMATOSTATIN (SRIF)              
*TITLE    2 ANALOG                                                               
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: SST1-SELECTIVE SOMATOSATIN (ANALOG 5);                     
*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 1XXZ    0                                                


 10 SER  HA     10 SER  HB2     2.52            #peak    80
 10 SER  HB3    11 CYSS HN      5.50            #peak   590
 10 SER  HN     10 SER  HB2     3.30            #peak    72
 10 SER  HN     10 SER  HB3     3.48            #peak    73
  1 CYSS HA     11 CYSS HB2     5.50            #peak   540
  1 CYSS HA      1 CYSS HB2     2.90            #peak    64
  1 CYSS HA      1 CYSS HB3     2.83            #peak    67
  1 CYSS HA      2 LYS  HN      3.02            #peak   257
  1 CYSS HA      2 LYS  QG      6.22            #peak   461
  1 CYSS HB2     2 LYS  HN      3.61            #peak   256
  1 CYSS HB2     3 PHE  HN      4.17            #peak   446
  1 CYSS HB3    11 CYSS HA      4.48            #peak   567
  1 CYSS HB3    11 CYSS HN      4.66            #peak   549
  1 CYSS HB3     2 LYS  HN      2.71            #peak   255
  1 CYSS HN      1 CYSS HB2     3.92            #peak    59
  1 CYSS HN      1 CYSS HB3     3.27            #peak    60
  1 CYSS HN      2 LYS  HN      4.17            #peak   251
  2 LYS  HA      2 LYS  HD2     3.83            #peak   216
  2 LYS  HA      2 LYS  HD3     3.83            #peak   218
  2 LYS  HA      2 LYS  QE      6.04            #peak   174
  2 LYS  HA      3 PHE  HA      5.50            #peak   572
  2 LYS  HA      3 PHE  HN      2.62            #peak   224
  2 LYS  HA      4 PHE  HN      5.50            #peak   573
  2 LYS  HN      2 LYS  HD2     5.50            #peak   212
  2 LYS  HN      2 LYS  HD3     5.50            #peak   214
  2 LYS  HN      2 LYS  QB      3.99            #peak   226
  2 LYS  HN      2 LYS  QE      6.38            #peak   171
  2 LYS  HN      2 LYS  QG      5.04            #peak   215
  2 LYS  HN      3 PHE  HA      5.50            #peak   571
  2 LYS  HN      3 PHE  HN      3.24            #peak   363
  2 LYS  QB     10 SER  HN      6.38            #peak   537
  2 LYS  QB      2 LYS  QE      7.25            #peak   221
  2 LYS  QB      3 PHE  HN      4.33            #peak   429
  2 LYS  QB      3 PHE  QD      8.50            #peak   472
  2 LYS  QB      3 PHE  QE      8.50            #peak   554
  2 LYS  QB      4 PHE  HN      5.17            #peak   430
  2 LYS  QG      3 PHE  HN      6.38            #peak   227
  2 LYS  QG      3 PHE  QD      8.50            #peak   513
  2 LYS  QG      4 PHE  HN      6.38            #peak   529
  3 PHE  HA      3 PHE  HB2     2.83            #peak    97
  3 PHE  HA      3 PHE  HB3     2.90            #peak   100
  3 PHE  HA      3 PHE  QD      7.47            #peak   263
  3 PHE  HB2     4 PHE  HN      3.52            #peak   274
  3 PHE  HB3     4 PHE  HN      4.26            #peak   275
  3 PHE  HN      3 PHE  HB2     3.45            #peak    92
  3 PHE  HN      3 PHE  HB3     2.93            #peak    93
  3 PHE  HN      3 PHE  QD      7.47            #peak   366
  3 PHE  HN      4 PHE  HN      3.83            #peak   369
  3 PHE  QD      4 PHE  HA      7.62            #peak   553
  3 PHE  QD      4 PHE  HN      7.53            #peak   410
  3 PHE  QD      7 THR  QG2     8.65            #peak   509
  4 PHE  HA     10 SER  HN      5.50            #peak   574
  4 PHE  HA      4 PHE  HB2     2.74            #peak    48
  4 PHE  HA      4 PHE  HB3     2.80            #peak    51
  4 PHE  HA      4 PHE  QD      7.37            #peak   266
  4 PHE  HA      5 DTRP HA      5.50            #peak   575
  4 PHE  HA      5 DTRP HB3     5.50            #peak   576
  4 PHE  HA      5 DTRP HD1     5.50            #peak   577
  4 PHE  HA      5 DTRP HN      2.90            #peak   292
  4 PHE  HA      7 THR  QG2     6.53            #peak   521
  4 PHE  HB2     5 DTRP HN      2.71            #peak   293
  4 PHE  HB3     5 DTRP HD1     5.50            #peak   440
  4 PHE  HB3     5 DTRP HN      3.67            #peak   294
  4 PHE  HB3     6 IAMP QD      7.62            #peak   438
  4 PHE  HN      4 PHE  HA      2.71            #peak    38
  4 PHE  HN      4 PHE  HB3     3.39            #peak    40
  4 PHE  HN      4 PHE  QD      7.62            #peak   376
  4 PHE  HN      5 DTRP HN      4.35            #peak   368
  5 DTRP HA      5 DTRP HB2     2.99            #peak   155
  5 DTRP HA      5 DTRP HB3     2.90            #peak   159
  5 DTRP HA      5 DTRP HE3     4.20            #peak   291
  5 DTRP HA      6 IAMP HA      5.50            #peak   580
  5 DTRP HA      6 IAMP HN      3.42            #peak   303
  5 DTRP HA      7 THR  HN      5.50            #peak   581
  5 DTRP HB2     6 IAMP HA      5.50            #peak   582
  5 DTRP HB2     6 IAMP HN      3.05            #peak   301
  5 DTRP HB2     7 THR  HA      5.50            #peak   569
  5 DTRP HB3     5 DTRP HD1     3.58            #peak   345
  5 DTRP HB3     6 IAMP HN      3.42            #peak   302
  5 DTRP HB3     7 THR  HA      3.79            #peak   568
  5 DTRP HE3     6 IAMP HN      5.50            #peak   583
  5 DTRP HN      5 DTRP HB2     3.21            #peak   150
  5 DTRP HN      5 DTRP HB3     3.36            #peak   151
  5 DTRP HN      5 DTRP HD1     5.50            #peak   519
  5 DTRP HN      6 IAMP HN      5.50            #peak   378
  5 DTRP HN      7 THR  HN      5.50            #peak   579
  5 DTRP HN      7 THR  QG2     6.53            #peak   565
  6 IAMP HA      6 IAMP HB2     2.71            #peak   118
  6 IAMP HA      6 IAMP QD      6.72            #peak   247
  6 IAMP HA      7 THR  HA      5.50            #peak   584
  6 IAMP HA      7 THR  HN      3.48            #peak   304
  6 IAMP HA      7 THR  QG2     6.53            #peak   460
  6 IAMP HB2     7 THR  HN      3.45            #peak   305
  6 IAMP HB3     7 THR  HN      3.52            #peak   306
  6 IAMP HN      6 IAMP HB2     3.36            #peak   110
  6 IAMP HN      6 IAMP HB3     3.05            #peak   111
  6 IAMP HN      6 IAMP QD      6.38            #peak   399
  6 IAMP HN      7 THR  HN      5.50            #peak   374
  6 IAMP QD      6 IAMP QK     10.29            #peak   506
  6 IAMP QD      8 MIY  HB3     7.62            #peak   441
  6 IAMP QD      9 THR  QG2     8.65            #peak   507
  6 IAMP QE      6 IAMP HI      7.62            #peak   405
  6 IAMP QE      6 IAMP QK     10.29            #peak   406
  6 IAMP QE      8 MIY  HB3     7.62            #peak   541
  6 IAMP QT      6 IAMP QK      9.04            #peak   483
  7 THR  HA      7 THR  QG2     3.99            #peak    18
  7 THR  HA      8 MIY  HN      2.93            #peak   238
  7 THR  HA      9 THR  QG2     6.53            #peak   488
  7 THR  HB      8 MIY  HN      3.45            #peak   239
  7 THR  HN      7 THR  HA      2.90            #peak     9
  7 THR  HN      7 THR  HB      3.39            #peak    10
  7 THR  HN      7 THR  QG2     4.20            #peak    11
  7 THR  HN      8 MIY  HN      5.50            #peak   355
  7 THR  QG2     8 MIY  HB3     5.38            #peak   539
  7 THR  QG2     8 MIY  HD1     6.53            #peak   510
  7 THR  QG2     8 MIY  HD2     6.53            #peak   433
  7 THR  QG2     8 MIY  HN      5.50            #peak   240
  7 THR  QG2     9 THR  HA      6.53            #peak   487
  8 MIY  HA      8 MIY  HB3     2.83            #peak   143
  8 MIY  HA      8 MIY  HD1     3.95            #peak   317
  8 MIY  HA      8 MIY  HD2     4.72            #peak   316
  8 MIY  HA      9 THR  HN      2.96            #peak   315
  8 MIY  HA      9 THR  QG2     6.47            #peak   520
  8 MIY  HB2    10 SER  HN      4.69            #peak   443
  8 MIY  HB2     8 MIY  HD2     3.73            #peak   320
  8 MIY  HB2     9 THR  HN      3.83            #peak   314
  8 MIY  HB3     8 MIY  HD1     3.58            #peak   319
  8 MIY  HB3     8 MIY  HD2     3.73            #peak   318
  8 MIY  HB3     9 THR  QG2     5.41            #peak   538
  8 MIY  HD1     9 THR  QG2     6.53            #peak   512
  8 MIY  HD2     9 THR  QG2     6.53            #peak   432
  8 MIY  HN      8 MIY  HB2     3.24            #peak   127
  8 MIY  HN      8 MIY  HB3     3.05            #peak   128
  8 MIY  HN      8 MIY  HD1     4.57            #peak   361
  8 MIY  HN      8 MIY  HD2     4.42            #peak   359
  8 MIY  HN      9 THR  HN      5.10            #peak   357
  8 MIY  HN      9 THR  QG2     6.53            #peak   435
  9 THR  HA     10 SER  HN      3.08            #peak   232
  9 THR  HA      9 THR  QG2     3.92            #peak    34
  9 THR  HB     10 SER  HN      3.36            #peak   233
  9 THR  HN     10 SER  HN      5.50            #peak   380
  9 THR  HN      9 THR  QG2     4.45            #peak    27
  9 THR  QG2    10 SER  HN      5.01            #peak   237



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    CYS   1          1H        CYS   1   5.528  -7.262  -3.522
    2   2H    CYS   1          2H        CYS   1   4.777  -8.001  -4.833
    3    HA   CYS   1           HA       CYS   1   2.796  -6.991  -4.477
    4   1HB   CYS   1          1HB       CYS   1   3.971  -8.608  -2.525
    5   2HB   CYS   1          2HB       CYS   1   3.198  -7.324  -1.618
    6    H    LYS   2           H        LYS   2   1.996  -5.821  -1.874
    7    HA   LYS   2           HA       LYS   2   3.474  -3.308  -1.841
    8   1HB   LYS   2          1HB       LYS   2   0.583  -3.647  -2.595
    9   2HB   LYS   2          2HB       LYS   2   1.102  -2.197  -1.759
   10   1HG   LYS   2          1HG       LYS   2   2.656  -3.157  -4.177
   11   2HG   LYS   2          2HG       LYS   2   1.152  -2.290  -4.409
   12   1HD   LYS   2          1HD       LYS   2   2.331  -0.643  -2.576
   13   2HD   LYS   2          2HD       LYS   2   3.769  -1.301  -3.331
   14   1HE   LYS   2          1HE       LYS   2   1.918  -0.662  -5.442
   15   2HE   LYS   2          2HE       LYS   2   1.962   0.714  -4.357
   16   1HZ   LYS   2          1HZ       LYS   2   3.765   1.096  -5.756
   17   2HZ   LYS   2          2HZ       LYS   2   4.520   0.371  -4.508
   18    H    PHE   3           H        PHE   3   4.222  -4.599   0.123
   19    HA   PHE   3           HA       PHE   3   2.685  -5.418   2.172
   20   1HB   PHE   3          1HB       PHE   3   4.691  -4.927   3.528
   21   2HB   PHE   3          2HB       PHE   3   5.237  -5.370   1.922
   22    HD1  PHE   3           HD1      PHE   3   4.872  -2.627   4.313
   23    HD2  PHE   3           HD2      PHE   3   6.227  -3.718   0.443
   24    HE1  PHE   3           HE1      PHE   3   6.146  -0.470   4.151
   25    HE2  PHE   3           HE2      PHE   3   7.503  -1.562   0.281
   26    HZ   PHE   3           HZ       PHE   3   7.445   0.037   2.137
   27    H    PHE   4           H        PHE   4   3.723  -2.007   1.520
   28    HA   PHE   4           HA       PHE   4   1.419  -0.827   2.358
   29   1HB   PHE   4          1HB       PHE   4   3.002  -1.934   4.532
   30   2HB   PHE   4          2HB       PHE   4   3.140  -0.190   4.635
   31    HD1  PHE   4           HD1      PHE   4   0.515   0.764   3.839
   32    HD2  PHE   4           HD2      PHE   4   1.546  -2.616   6.191
   33    HE1  PHE   4           HE1      PHE   4  -1.720   0.873   4.978
   34    HE2  PHE   4           HE2      PHE   4  -0.689  -2.507   7.328
   35    HZ   PHE   4           HZ       PHE   4  -2.295  -0.762   6.708
   36    H    DTR   5           H        DTR   5   2.449   1.468   3.781
   37    HA   DTR   5           HA       DTR   5   4.728   2.351   2.266
   38   1HB   DTR   5          1HB       DTR   5   4.086   4.473   3.743
   39   2HB   DTR   5          2HB       DTR   5   2.923   3.399   4.495
   40    HD1  DTR   5           HD1      DTR   5   4.155   1.049   5.632
   41    HE1  DTR   5           HE1      DTR   5   6.380   0.812   7.029
   42    HZ2  DTR   5           HZ2      DTR   5   8.710   2.436   7.307
   43    HH2  DTR   5           HH2      DTR   5   9.721   4.602   6.502
   44    HZ3  DTR   5           HZ3      DTR   5   8.491   6.007   4.925
   45    HE3  DTR   5           HE3      DTR   5   6.236   5.405   4.040
   46    H    IAM   6           H        IAM   6   4.264   4.963   1.624
   47    HA   IAM   6           HA       IAM   6   3.322   6.303   0.153
   48    HB   IAM   6           HB       IAM   6   2.510   3.520  -0.818
   49    HD1  IAM   6           HD1      IAM   6   1.704   7.033  -1.294
   50    HE1  IAM   6           HE1      IAM   6   0.066   7.869  -3.003
   51    HE2  IAM   6           HE2      IAM   6  -0.029   4.020  -4.791
   52    HD2  IAM   6           HD2      IAM   6   1.610   3.186  -3.081
   53   1HT   IAM   6          1HT       IAM   6  -1.726   7.220  -4.584
   54   2HT   IAM   6          2HT       IAM   6  -1.652   5.680  -5.410
   55    HH   IAM   6           HH       IAM   6  -0.322   8.158  -6.244
   56    HI   IAM   6           HI       IAM   6   0.611   5.346  -6.695
   57   1HB   IAM   6          1HB       IAM   6   3.743   4.565  -1.492
   58   1HK1  IAM   6          1HK1      IAM   6   1.437   7.939  -8.015
   59   2HK1  IAM   6          2HK1      IAM   6   2.298   7.148  -6.716
   60   3HK1  IAM   6          3HK1      IAM   6   2.189   6.385  -8.285
   61   1HK2  IAM   6          1HK2      IAM   6  -1.428   5.581  -8.067
   62   2HK2  IAM   6          2HK2      IAM   6  -0.763   7.014  -8.812
   63   3HK2  IAM   6          3HK2      IAM   6  -0.011   5.461  -9.083
   64    H    THR   7           H        THR   7   0.690   3.835  -0.004
   65    HA   THR   7           HA       THR   7  -1.020   5.423   1.690
   66    HB   THR   7           HB       THR   7  -1.099   6.597  -0.548
   67    HG1  THR   7           HG1      THR   7  -3.377   4.942   0.286
   68   1HG2  THR   7          1HG2      THR   7  -2.642   5.203  -2.207
   69   2HG2  THR   7          2HG2      THR   7  -0.877   4.979  -2.264
   70   3HG2  THR   7          3HG2      THR   7  -1.897   3.797  -1.408
   71    H    IYR   8           H        IYR   8  -3.430   4.201   0.389
   72    HA   IYR   8           HA       IYR   8  -3.841   1.969   1.978
   73   1HB   IYR   8          1HB       IYR   8  -4.810   3.064  -0.712
   74   2HB   IYR   8          2HB       IYR   8  -5.212   1.404  -0.380
   75    HD   IYR   8           HD       IYR   8  -6.316   4.725   0.003
   76    HF   IYR   8           HF       IYR   8  -9.773   4.850   2.845
   77    HG   IYR   8           HG       IYR   8  -8.329   1.635   3.331
   78    HH   IYR   8           HH       IYR   8  -6.337   0.925   2.031
   79    H    THR   9           H        THR   9  -3.387  -0.179   1.925
   80    HA   THR   9           HA       THR   9  -2.312  -1.374  -0.474
   81    HB   THR   9           HB       THR   9  -0.282  -2.174   1.026
   82    HG1  THR   9           HG1      THR   9  -1.273   0.332   2.192
   83   1HG2  THR   9          1HG2      THR   9   0.843   0.209   0.663
   84   2HG2  THR   9          2HG2      THR   9   0.413  -0.776  -0.756
   85   3HG2  THR   9          3HG2      THR   9  -0.648   0.558  -0.245
   86    H    SER  10           H        SER  10  -2.379  -3.666  -0.451
   87    HA   SER  10           HA       SER  10  -4.141  -4.688   1.701
   88   1HB   SER  10          1HB       SER  10  -4.214  -6.610  -0.244
   89   2HB   SER  10          2HB       SER  10  -5.344  -5.266  -0.212
   90    HG   SER  10           HG       SER  10  -3.917  -4.150  -1.659
   91    H    CYS  11           H        CYS  11  -2.035  -6.548  -0.532
   92    HA   CYS  11           HA       CYS  11  -1.168  -8.173   1.575
   93   1HB   CYS  11          1HB       CYS  11   0.347  -9.161  -0.081
   94   2HB   CYS  11          2HB       CYS  11  -1.305  -9.042  -0.652
  Start of MODEL    2
    1   1H    CYS   1          1H        CYS   1   0.947  -4.528  -4.582
    2   2H    CYS   1          2H        CYS   1   2.030  -5.558  -5.354
    3    HA   CYS   1           HA       CYS   1   1.283  -6.492  -2.819
    4   1HB   CYS   1          1HB       CYS   1   3.304  -6.992  -4.471
    5   2HB   CYS   1          2HB       CYS   1   4.079  -5.730  -3.533
    6    H    LYS   2           H        LYS   2   3.649  -5.255  -1.450
    7    HA   LYS   2           HA       LYS   2   4.246  -3.444  -0.316
    8   1HB   LYS   2          1HB       LYS   2   3.135  -2.302  -2.693
    9   2HB   LYS   2          2HB       LYS   2   2.613  -1.333  -1.330
   10   1HG   LYS   2          1HG       LYS   2   4.690  -0.358  -1.790
   11   2HG   LYS   2          2HG       LYS   2   5.137  -1.517  -0.554
   12   1HD   LYS   2          1HD       LYS   2   6.620  -2.410  -2.017
   13   2HD   LYS   2          2HD       LYS   2   5.263  -2.994  -2.958
   14   1HE   LYS   2          1HE       LYS   2   5.490  -1.356  -4.561
   15   2HE   LYS   2          2HE       LYS   2   5.890  -0.116  -3.390
   16   1HZ   LYS   2          1HZ       LYS   2   7.898  -0.462  -4.489
   17   2HZ   LYS   2          2HZ       LYS   2   8.106  -1.434  -3.199
   18    H    PHE   3           H        PHE   3   3.298  -4.482   1.520
   19    HA   PHE   3           HA       PHE   3   0.532  -4.006   2.090
   20   1HB   PHE   3          1HB       PHE   3   2.565  -5.826   2.789
   21   2HB   PHE   3          2HB       PHE   3   2.438  -4.852   4.242
   22    HD1  PHE   3           HD1      PHE   3  -0.309  -5.808   1.931
   23    HD2  PHE   3           HD2      PHE   3   1.456  -6.344   5.753
   24    HE1  PHE   3           HE1      PHE   3  -2.297  -7.157   2.661
   25    HE2  PHE   3           HE2      PHE   3  -0.531  -7.693   6.482
   26    HZ   PHE   3           HZ       PHE   3  -2.385  -8.081   4.927
   27    H    PHE   4           H        PHE   4   3.030  -1.896   2.035
   28    HA   PHE   4           HA       PHE   4   1.776  -0.169   3.915
   29   1HB   PHE   4          1HB       PHE   4   4.170   0.066   5.083
   30   2HB   PHE   4          2HB       PHE   4   3.099  -1.223   5.600
   31    HD1  PHE   4           HD1      PHE   4   3.753  -3.472   5.418
   32    HD2  PHE   4           HD2      PHE   4   5.974  -0.488   3.374
   33    HE1  PHE   4           HE1      PHE   4   5.527  -5.165   4.872
   34    HE2  PHE   4           HE2      PHE   4   7.745  -2.181   2.826
   35    HZ   PHE   4           HZ       PHE   4   7.500  -4.497   3.583
   36    H    DTR   5           H        DTR   5   3.019   1.997   4.026
   37    HA   DTR   5           HA       DTR   5   5.000   2.468   2.085
   38   1HB   DTR   5          1HB       DTR   5   4.282   4.913   2.745
   39   2HB   DTR   5          2HB       DTR   5   3.104   4.154   3.797
   40    HD1  DTR   5           HD1      DTR   5   4.683   1.994   5.336
   41    HE1  DTR   5           HE1      DTR   5   6.725   2.467   6.939
   42    HZ2  DTR   5           HZ2      DTR   5   8.581   4.622   7.175
   43    HH2  DTR   5           HH2      DTR   5   9.166   6.851   6.152
   44    HZ3  DTR   5           HZ3      DTR   5   7.846   7.718   4.286
   45    HE3  DTR   5           HE3      DTR   5   5.904   6.492   3.310
   46    H    IAM   6           H        IAM   6   4.390   4.571   0.521
   47    HA   IAM   6           HA       IAM   6   3.349   5.224  -1.307
   48    HB   IAM   6           HB       IAM   6   2.560   2.268  -1.124
   49    HD1  IAM   6           HD1      IAM   6   1.810   5.343  -2.911
   50    HE1  IAM   6           HE1      IAM   6   0.197   5.482  -4.832
   51    HE2  IAM   6           HE2      IAM   6   0.065   1.244  -5.026
   52    HD2  IAM   6           HD2      IAM   6   1.677   1.107  -3.106
   53   1HT   IAM   6          1HT       IAM   6  -1.300   4.461  -6.303
   54   2HT   IAM   6          2HT       IAM   6  -1.773   2.799  -6.029
   55    HH   IAM   6           HH       IAM   6  -0.006   2.064  -7.606
   56    HI   IAM   6           HI       IAM   6   0.579   3.595  -9.295
   57   1HB   IAM   6          1HB       IAM   6   3.814   2.963  -2.129
   58   1HK1  IAM   6          1HK1      IAM   6   0.466   5.618  -7.048
   59   2HK1  IAM   6          2HK1      IAM   6   1.878   4.697  -7.507
   60   3HK1  IAM   6          3HK1      IAM   6   1.213   5.880  -8.606
   61   1HK2  IAM   6          1HK2      IAM   6  -1.858   3.961  -9.421
   62   2HK2  IAM   6          2HK2      IAM   6  -1.740   5.184  -8.179
   63   3HK2  IAM   6          3HK2      IAM   6  -0.994   5.446  -9.736
   64    H    THR   7           H        THR   7   0.827   2.808  -0.377
   65    HA   THR   7           HA       THR   7  -0.908   4.920   0.583
   66    HB   THR   7           HB       THR   7  -1.134   4.947  -1.939
   67    HG1  THR   7           HG1      THR   7  -3.278   3.778  -0.309
   68   1HG2  THR   7          1HG2      THR   7  -2.657   2.900  -2.691
   69   2HG2  THR   7          2HG2      THR   7  -0.887   2.734  -2.748
   70   3HG2  THR   7          3HG2      THR   7  -1.803   2.037  -1.389
   71    H    IYR   8           H        IYR   8  -3.288   3.176   0.152
   72    HA   IYR   8           HA       IYR   8  -3.405   1.833   2.600
   73   1HB   IYR   8          1HB       IYR   8  -4.738   1.696  -0.162
   74   2HB   IYR   8          2HB       IYR   8  -5.049   0.371   0.923
   75    HD   IYR   8           HD       IYR   8  -6.189   3.544  -0.080
   76    HF   IYR   8           HF       IYR   8  -9.258   5.036   2.818
   77    HG   IYR   8           HG       IYR   8  -7.672   2.336   4.503
   78    HH   IYR   8           HH       IYR   8  -5.842   1.057   3.418
   79    H    THR   9           H        THR   9  -3.633  -0.530   2.958
   80    HA   THR   9           HA       THR   9  -1.261  -1.851   2.044
   81    HB   THR   9           HB       THR   9  -1.855  -3.450   3.737
   82    HG1  THR   9           HG1      THR   9  -4.511  -2.260   3.343
   83   1HG2  THR   9          1HG2      THR   9  -3.134  -1.978   5.547
   84   2HG2  THR   9          2HG2      THR   9  -1.475  -1.537   5.079
   85   3HG2  THR   9          3HG2      THR   9  -2.858  -0.659   4.383
   86    H    SER  10           H        SER  10  -1.042  -3.678   0.745
   87    HA   SER  10           HA       SER  10  -3.477  -4.415  -0.784
   88   1HB   SER  10          1HB       SER  10  -2.109  -2.895  -2.192
   89   2HB   SER  10          2HB       SER  10  -0.638  -3.792  -1.854
   90    HG   SER  10           HG       SER  10  -1.607  -5.607  -2.924
   91    H    CYS  11           H        CYS  11  -0.046  -5.526  -0.954
   92    HA   CYS  11           HA       CYS  11  -0.553  -8.132  -1.242
   93   1HB   CYS  11          1HB       CYS  11   1.688  -6.551  -0.580
   94   2HB   CYS  11          2HB       CYS  11   1.664  -7.864   0.582
  Start of MODEL    3
    1   1H    CYS   1          1H        CYS   1   5.258  -9.357  -0.932
    2   2H    CYS   1          2H        CYS   1   5.387  -8.062   0.133
    3    HA   CYS   1           HA       CYS   1   5.048  -7.904  -2.476
    4   1HB   CYS   1          1HB       CYS   1   2.428  -6.873  -1.680
    5   2HB   CYS   1          2HB       CYS   1   2.917  -7.731  -3.128
    6    H    LYS   2           H        LYS   2   3.417  -5.398  -2.483
    7    HA   LYS   2           HA       LYS   2   5.088  -3.805  -0.666
    8   1HB   LYS   2          1HB       LYS   2   4.310  -3.356  -3.543
    9   2HB   LYS   2          2HB       LYS   2   4.728  -2.008  -2.507
   10   1HG   LYS   2          1HG       LYS   2   6.645  -4.239  -2.260
   11   2HG   LYS   2          2HG       LYS   2   6.533  -3.639  -3.903
   12   1HD   LYS   2          1HD       LYS   2   6.614  -1.264  -2.518
   13   2HD   LYS   2          2HD       LYS   2   7.564  -2.278  -1.452
   14   1HE   LYS   2          1HE       LYS   2   8.699  -3.016  -3.799
   15   2HE   LYS   2          2HE       LYS   2   8.143  -1.425  -4.279
   16   1HZ   LYS   2          1HZ       LYS   2  10.220  -0.994  -3.353
   17   2HZ   LYS   2          2HZ       LYS   2   9.265  -0.695  -2.067
   18    H    PHE   3           H        PHE   3   2.983  -4.659   0.621
   19    HA   PHE   3           HA       PHE   3   0.572  -3.316   0.063
   20   1HB   PHE   3          1HB       PHE   3  -0.057  -4.291   2.218
   21   2HB   PHE   3          2HB       PHE   3   1.038  -5.438   1.473
   22    HD1  PHE   3           HD1      PHE   3   3.029  -6.072   2.548
   23    HD2  PHE   3           HD2      PHE   3   0.882  -2.696   3.964
   24    HE1  PHE   3           HE1      PHE   3   4.504  -5.987   4.578
   25    HE2  PHE   3           HE2      PHE   3   2.357  -2.609   5.993
   26    HZ   PHE   3           HZ       PHE   3   4.149  -4.257   6.277
   27    H    PHE   4           H        PHE   4   3.378  -2.632   2.228
   28    HA   PHE   4           HA       PHE   4   2.152  -0.399   3.452
   29   1HB   PHE   4          1HB       PHE   4   4.615  -0.010   4.117
   30   2HB   PHE   4          2HB       PHE   4   4.009  -1.608   4.509
   31    HD1  PHE   4           HD1      PHE   4   5.100  -3.515   3.710
   32    HD2  PHE   4           HD2      PHE   4   5.940   0.245   1.930
   33    HE1  PHE   4           HE1      PHE   4   6.984  -4.550   2.413
   34    HE2  PHE   4           HE2      PHE   4   7.822  -0.790   0.631
   35    HZ   PHE   4           HZ       PHE   4   8.323  -3.174   0.890
   36    H    DTR   5           H        DTR   5   4.030   1.655   3.347
   37    HA   DTR   5           HA       DTR   5   4.963   2.350   0.868
   38   1HB   DTR   5          1HB       DTR   5   4.755   4.711   1.926
   39   2HB   DTR   5          2HB       DTR   5   3.861   3.963   3.235
   40    HD1  DTR   5           HD1      DTR   5   5.382   1.984   4.653
   41    HE1  DTR   5           HE1      DTR   5   7.915   1.979   5.392
   42    HZ2  DTR   5           HZ2      DTR   5  10.221   3.413   4.514
   43    HH2  DTR   5           HH2      DTR   5  10.952   5.156   2.844
   44    HZ3  DTR   5           HZ3      DTR   5   9.317   6.136   1.315
   45    HE3  DTR   5           HE3      DTR   5   6.905   5.493   1.308
   46    H    IAM   6           H        IAM   6   3.953   4.556  -0.236
   47    HA   IAM   6           HA       IAM   6   2.353   5.405  -1.490
   48    HB   IAM   6           HB       IAM   6   1.500   2.472  -1.224
   49    HD1  IAM   6           HD1      IAM   6  -0.065   1.518  -2.899
   50    HE1  IAM   6           HE1      IAM   6  -2.249   1.874  -4.084
   51    HE2  IAM   6           HE2      IAM   6  -1.870   6.064  -3.520
   52    HD2  IAM   6           HD2      IAM   6   0.314   5.706  -2.335
   53   1HT   IAM   6          1HT       IAM   6  -3.423   3.897  -5.614
   54   2HT   IAM   6          2HT       IAM   6  -3.777   5.246  -4.557
   55    HH   IAM   6           HH       IAM   6  -4.502   3.207  -2.920
   56    HI   IAM   6           HI       IAM   6  -5.362   2.315  -5.527
   57   1HB   IAM   6          1HB       IAM   6   2.351   3.201  -2.570
   58   1HK1  IAM   6          1HK1      IAM   6  -6.888   4.688  -4.438
   59   2HK1  IAM   6          2HK1      IAM   6  -5.907   4.696  -5.884
   60   3HK1  IAM   6          3HK1      IAM   6  -7.363   3.731  -5.821
   61   1HK2  IAM   6          1HK2      IAM   6  -6.050   1.217  -3.426
   62   2HK2  IAM   6          2HK2      IAM   6  -6.973   2.634  -2.988
   63   3HK2  IAM   6          3HK2      IAM   6  -7.448   1.677  -4.369
   64    H    THR   7           H        THR   7   0.157   3.008   0.071
   65    HA   THR   7           HA       THR   7  -0.910   4.985   1.869
   66    HB   THR   7           HB       THR   7  -1.921   5.535  -0.417
   67    HG1  THR   7           HG1      THR   7  -3.560   4.359   1.718
   68   1HG2  THR   7          1HG2      THR   7  -3.957   3.870  -0.818
   69   2HG2  THR   7          2HG2      THR   7  -2.373   3.498  -1.539
   70   3HG2  THR   7          3HG2      THR   7  -2.884   2.680  -0.043
   71    H    IYR   8           H        IYR   8  -3.524   3.521   1.944
   72    HA   IYR   8           HA       IYR   8  -3.102   1.739   4.023
   73   1HB   IYR   8          1HB       IYR   8  -5.109   1.354   1.701
   74   2HB   IYR   8          2HB       IYR   8  -5.336   0.899   3.365
   75    HD   IYR   8           HD       IYR   8  -5.999   3.417   0.940
   76    HF   IYR   8           HF       IYR   8  -7.925   6.926   2.945
   77    HG   IYR   8           HG       IYR   8  -6.632   4.965   5.616
   78    HH   IYR   8           HH       IYR   8  -5.423   2.844   5.170
   79    H    THR   9           H        THR   9  -3.641  -0.685   3.904
   80    HA   THR   9           HA       THR   9  -1.571  -1.915   2.358
   81    HB   THR   9           HB       THR   9  -2.071  -3.811   3.734
   82    HG1  THR   9           HG1      THR   9  -4.650  -2.432   3.994
   83   1HG2  THR   9          1HG2      THR   9  -2.988  -2.736   5.988
   84   2HG2  THR   9          2HG2      THR   9  -1.371  -2.280   5.401
   85   3HG2  THR   9          3HG2      THR   9  -2.757  -1.197   5.120
   86    H    SER  10           H        SER  10  -1.657  -3.036   0.486
   87    HA   SER  10           HA       SER  10  -4.344  -3.237  -0.762
   88   1HB   SER  10          1HB       SER  10  -2.464  -1.718  -1.800
   89   2HB   SER  10          2HB       SER  10  -1.609  -3.199  -2.200
   90    HG   SER  10           HG       SER  10  -3.488  -3.854  -3.391
   91    H    CYS  11           H        CYS  11  -1.094  -4.868  -0.997
   92    HA   CYS  11           HA       CYS  11  -2.214  -7.261  -1.865
   93   1HB   CYS  11          1HB       CYS  11   0.174  -6.491  -2.105
   94   2HB   CYS  11          2HB       CYS  11   0.421  -6.927  -0.425
  Start of MODEL    4
    1   1H    CYS   1          1H        CYS   1   2.169  -3.592  -5.309
    2   2H    CYS   1          2H        CYS   1   0.693  -4.398  -5.311
    3    HA   CYS   1           HA       CYS   1   0.815  -5.040  -3.214
    4   1HB   CYS   1          1HB       CYS   1   3.006  -5.563  -4.825
    5   2HB   CYS   1          2HB       CYS   1   3.739  -5.068  -3.312
    6    H    LYS   2           H        LYS   2   3.224  -4.763  -1.462
    7    HA   LYS   2           HA       LYS   2   4.256  -3.297  -0.103
    8   1HB   LYS   2          1HB       LYS   2   3.640  -1.571  -2.105
    9   2HB   LYS   2          2HB       LYS   2   2.655  -0.903  -0.820
   10   1HG   LYS   2          1HG       LYS   2   4.700   0.197  -0.467
   11   2HG   LYS   2          2HG       LYS   2   4.820  -1.139   0.660
   12   1HD   LYS   2          1HD       LYS   2   5.942  -2.420  -1.367
   13   2HD   LYS   2          2HD       LYS   2   6.178  -0.817  -2.033
   14   1HE   LYS   2          1HE       LYS   2   8.130  -0.900  -0.814
   15   2HE   LYS   2          2HE       LYS   2   7.092  -0.355   0.490
   16   1HZ   LYS   2          1HZ       LYS   2   8.104  -2.236   1.380
   17   2HZ   LYS   2          2HZ       LYS   2   6.713  -2.888   0.842
   18    H    PHE   3           H        PHE   3   3.506  -4.250   1.754
   19    HA   PHE   3           HA       PHE   3   0.778  -4.079   2.504
   20   1HB   PHE   3          1HB       PHE   3   3.011  -5.632   3.087
   21   2HB   PHE   3          2HB       PHE   3   2.975  -4.604   4.505
   22    HD1  PHE   3           HD1      PHE   3   0.143  -6.039   2.555
   23    HD2  PHE   3           HD2      PHE   3   2.254  -5.972   6.235
   24    HE1  PHE   3           HE1      PHE   3  -1.606  -7.518   3.584
   25    HE2  PHE   3           HE2      PHE   3   0.508  -7.452   7.265
   26    HZ   PHE   3           HZ       PHE   3  -1.403  -8.205   5.927
   27    H    PHE   4           H        PHE   4   3.141  -1.715   2.442
   28    HA   PHE   4           HA       PHE   4   1.649  -0.028   4.154
   29   1HB   PHE   4          1HB       PHE   4   3.919   0.336   5.554
   30   2HB   PHE   4          2HB       PHE   4   2.806  -0.936   6.020
   31    HD1  PHE   4           HD1      PHE   4   5.903  -0.280   4.093
   32    HD2  PHE   4           HD2      PHE   4   3.481  -3.189   6.010
   33    HE1  PHE   4           HE1      PHE   4   7.732  -1.979   3.825
   34    HE2  PHE   4           HE2      PHE   4   5.311  -4.888   5.745
   35    HZ   PHE   4           HZ       PHE   4   7.413  -4.262   4.653
   36    H    DTR   5           H        DTR   5   2.524   2.215   4.158
   37    HA   DTR   5           HA       DTR   5   4.820   2.832   2.676
   38   1HB   DTR   5          1HB       DTR   5   3.686   5.173   2.848
   39   2HB   DTR   5          2HB       DTR   5   2.323   4.359   3.592
   40    HD1  DTR   5           HD1      DTR   5   3.536   2.581   5.791
   41    HE1  DTR   5           HE1      DTR   5   4.939   3.453   7.849
   42    HZ2  DTR   5           HZ2      DTR   5   6.438   5.831   8.341
   43    HH2  DTR   5           HH2      DTR   5   7.114   8.004   7.256
   44    HZ3  DTR   5           HZ3      DTR   5   6.360   8.519   4.989
   45    HE3  DTR   5           HE3      DTR   5   4.926   6.976   3.651
   46    H    IAM   6           H        IAM   6   4.424   4.580   0.720
   47    HA   IAM   6           HA       IAM   6   3.832   4.862  -1.383
   48    HB   IAM   6           HB       IAM   6   3.324   1.883  -0.910
   49    HD1  IAM   6           HD1      IAM   6   3.259   4.426  -3.632
   50    HE1  IAM   6           HE1      IAM   6   2.050   4.065  -5.803
   51    HE2  IAM   6           HE2      IAM   6   1.103   0.102  -4.615
   52    HD2  IAM   6           HD2      IAM   6   2.312   0.465  -2.444
   53   1HT   IAM   6          1HT       IAM   6   0.313   0.874  -6.651
   54   2HT   IAM   6          2HT       IAM   6   1.466   1.907  -7.467
   55    HH   IAM   6           HH       IAM   6  -0.969   3.030  -6.075
   56    HI   IAM   6           HI       IAM   6   0.516   4.387  -8.042
   57   1HB   IAM   6          1HB       IAM   6   4.660   2.611  -1.778
   58   1HK1  IAM   6          1HK1      IAM   6  -2.454   3.815  -8.095
   59   2HK1  IAM   6          2HK1      IAM   6  -1.694   5.132  -7.233
   60   3HK1  IAM   6          3HK1      IAM   6  -1.656   5.093  -8.980
   61   1HK2  IAM   6          1HK2      IAM   6   0.704   2.240  -9.247
   62   2HK2  IAM   6          2HK2      IAM   6  -1.037   2.107  -9.283
   63   3HK2  IAM   6          3HK2      IAM   6  -0.240   3.385 -10.169
   64    H    THR   7           H        THR   7   1.358   2.321  -0.653
   65    HA   THR   7           HA       THR   7  -0.716   4.366  -0.601
   66    HB   THR   7           HB       THR   7  -0.326   3.729  -3.028
   67    HG1  THR   7           HG1      THR   7  -2.720   2.761  -1.629
   68   1HG2  THR   7          1HG2      THR   7  -1.503   1.390  -3.491
   69   2HG2  THR   7          2HG2      THR   7   0.238   1.431  -3.124
   70   3HG2  THR   7          3HG2      THR   7  -0.929   0.996  -1.852
   71    H    IYR   8           H        IYR   8  -2.789   2.275  -1.023
   72    HA   IYR   8           HA       IYR   8  -3.408   1.577   1.596
   73   1HB   IYR   8          1HB       IYR   8  -3.858  -0.181  -0.909
   74   2HB   IYR   8          2HB       IYR   8  -4.895  -0.060   0.483
   75    HD   IYR   8           HD       IYR   8  -4.266   1.204  -2.813
   76    HF   IYR   8           HF       IYR   8  -7.257   4.408  -3.728
   77    HG   IYR   8           HG       IYR   8  -7.559   3.874  -0.224
   78    HH   IYR   8           HH       IYR   8  -6.149   2.191   0.933
   79    H    THR   9           H        THR   9  -3.675  -0.842   2.276
   80    HA   THR   9           HA       THR   9  -0.999  -2.056   2.074
   81    HB   THR   9           HB       THR   9  -1.451  -2.901   4.341
   82    HG1  THR   9           HG1      THR   9  -4.023  -1.602   3.773
   83   1HG2  THR   9          1HG2      THR   9  -2.290  -0.649   5.480
   84   2HG2  THR   9          2HG2      THR   9  -0.696  -0.683   4.690
   85   3HG2  THR   9          3HG2      THR   9  -2.093   0.025   3.844
   86    H    SER  10           H        SER  10  -1.112  -4.540   2.559
   87    HA   SER  10           HA       SER  10  -1.693  -6.575   1.803
   88   1HB   SER  10          1HB       SER  10  -3.746  -6.525   3.009
   89   2HB   SER  10          2HB       SER  10  -4.428  -5.207   2.069
   90    HG   SER  10           HG       SER  10  -4.589  -6.681   0.286
   91    H    CYS  11           H        CYS  11  -0.918  -7.252  -0.077
   92    HA   CYS  11           HA       CYS  11  -0.833  -5.781  -2.359
   93   1HB   CYS  11          1HB       CYS  11   0.223  -8.117  -1.597
   94   2HB   CYS  11          2HB       CYS  11  -1.033  -8.737  -2.652
  Start of MODEL    5
    1   1H    CYS   1          1H        CYS   1   4.229  -8.690  -2.584
    2   2H    CYS   1          2H        CYS   1   5.628  -7.794  -2.325
    3    HA   CYS   1           HA       CYS   1   4.315  -6.525  -3.662
    4   1HB   CYS   1          1HB       CYS   1   1.961  -6.082  -2.114
    5   2HB   CYS   1          2HB       CYS   1   2.116  -6.700  -3.747
    6    H    LYS   2           H        LYS   2   2.767  -4.369  -2.488
    7    HA   LYS   2           HA       LYS   2   4.785  -3.322  -0.637
    8   1HB   LYS   2          1HB       LYS   2   3.330  -2.193  -2.938
    9   2HB   LYS   2          2HB       LYS   2   3.361  -1.149  -1.532
   10   1HG   LYS   2          1HG       LYS   2   5.883  -2.505  -2.569
   11   2HG   LYS   2          2HG       LYS   2   5.341  -0.966  -3.204
   12   1HD   LYS   2          1HD       LYS   2   5.187  -0.481  -0.492
   13   2HD   LYS   2          2HD       LYS   2   6.531  -1.603  -0.545
   14   1HE   LYS   2          1HE       LYS   2   6.353   0.866  -2.332
   15   2HE   LYS   2          2HE       LYS   2   7.162   0.866  -0.777
   16   1HZ   LYS   2          1HZ       LYS   2   8.866   0.336  -2.249
   17   2HZ   LYS   2          2HZ       LYS   2   8.427  -1.156  -1.770
   18    H    PHE   3           H        PHE   3   3.208  -4.995   0.688
   19    HA   PHE   3           HA       PHE   3   0.729  -4.469   1.459
   20   1HB   PHE   3          1HB       PHE   3   1.884  -6.229   2.583
   21   2HB   PHE   3          2HB       PHE   3   3.301  -5.239   2.873
   22    HD1  PHE   3           HD1      PHE   3   3.705  -5.158   5.138
   23    HD2  PHE   3           HD2      PHE   3  -0.295  -4.772   3.774
   24    HE1  PHE   3           HE1      PHE   3   2.941  -4.751   7.494
   25    HE2  PHE   3           HE2      PHE   3  -1.059  -4.362   6.129
   26    HZ   PHE   3           HZ       PHE   3   0.568  -4.359   7.961
   27    H    PHE   4           H        PHE   4   3.558  -2.415   2.107
   28    HA   PHE   4           HA       PHE   4   1.736  -0.528   3.417
   29   1HB   PHE   4          1HB       PHE   4   3.937   0.098   4.705
   30   2HB   PHE   4          2HB       PHE   4   3.153  -1.398   5.177
   31    HD1  PHE   4           HD1      PHE   4   5.640  -0.299   2.606
   32    HD2  PHE   4           HD2      PHE   4   4.553  -3.184   5.522
   33    HE1  PHE   4           HE1      PHE   4   7.766  -1.556   2.155
   34    HE2  PHE   4           HE2      PHE   4   6.679  -4.440   5.073
   35    HZ   PHE   4           HZ       PHE   4   8.259  -3.612   3.392
   36    H    DTR   5           H        DTR   5   3.400   1.657   3.666
   37    HA   DTR   5           HA       DTR   5   4.995   2.113   1.413
   38   1HB   DTR   5          1HB       DTR   5   4.624   4.553   2.290
   39   2HB   DTR   5          2HB       DTR   5   3.544   3.850   3.478
   40    HD1  DTR   5           HD1      DTR   5   4.896   1.795   5.060
   41    HE1  DTR   5           HE1      DTR   5   7.265   1.886   6.217
   42    HZ2  DTR   5           HZ2      DTR   5   9.601   3.470   5.793
   43    HH2  DTR   5           HH2      DTR   5  10.502   5.316   4.331
   44    HZ3  DTR   5           HZ3      DTR   5   9.094   6.277   2.578
   45    HE3  DTR   5           HE3      DTR   5   6.759   5.514   2.141
   46    H    IAM   6           H        IAM   6   4.300   4.308   0.046
   47    HA   IAM   6           HA       IAM   6   3.012   5.129  -1.542
   48    HB   IAM   6           HB       IAM   6   2.075   2.226  -1.319
   49    HD1  IAM   6           HD1      IAM   6   1.180   5.415  -2.854
   50    HE1  IAM   6           HE1      IAM   6  -0.802   5.720  -4.365
   51    HE2  IAM   6           HE2      IAM   6  -1.323   1.512  -4.530
   52    HD2  IAM   6           HD2      IAM   6   0.660   1.207  -3.019
   53   1HT   IAM   6          1HT       IAM   6  -2.419   4.833  -5.795
   54   2HT   IAM   6          2HT       IAM   6  -3.283   3.591  -4.916
   55    HH   IAM   6           HH       IAM   6  -2.897   2.104  -6.704
   56    HI   IAM   6           HI       IAM   6  -1.619   2.917  -8.606
   57   1HB   IAM   6          1HB       IAM   6   3.116   2.915  -2.547
   58   1HK1  IAM   6          1HK1      IAM   6   0.395   2.506  -6.388
   59   2HK1  IAM   6          2HK1      IAM   6  -0.288   1.239  -7.379
   60   3HK1  IAM   6          3HK1      IAM   6   0.751   2.446  -8.097
   61   1HK2  IAM   6          1HK2      IAM   6  -1.663   5.251  -7.803
   62   2HK2  IAM   6          2HK2      IAM   6  -0.416   4.875  -6.639
   63   3HK2  IAM   6          3HK2      IAM   6  -0.061   4.816  -8.348
   64    H    THR   7           H        THR   7   0.475   2.878  -0.314
   65    HA   THR   7           HA       THR   7  -0.861   5.019   1.090
   66    HB   THR   7           HB       THR   7  -1.462   5.367  -1.346
   67    HG1  THR   7           HG1      THR   7  -3.454   4.228   0.488
   68   1HG2  THR   7          1HG2      THR   7  -3.307   3.581  -2.041
   69   2HG2  THR   7          2HG2      THR   7  -1.597   3.252  -2.403
   70   3HG2  THR   7          3HG2      THR   7  -2.369   2.491  -0.990
   71    H    IYR   8           H        IYR   8  -3.461   3.557   0.852
   72    HA   IYR   8           HA       IYR   8  -3.455   2.013   3.145
   73   1HB   IYR   8          1HB       IYR   8  -5.002   2.155   0.506
   74   2HB   IYR   8          2HB       IYR   8  -5.272   0.730   1.469
   75    HD   IYR   8           HD       IYR   8  -6.382   4.019   0.895
   76    HF   IYR   8           HF       IYR   8  -9.164   5.271   4.172
   77    HG   IYR   8           HG       IYR   8  -7.540   2.370   5.434
   78    HH   IYR   8           HH       IYR   8  -5.845   1.167   4.078
   79    H    THR   9           H        THR   9  -3.624  -0.309   3.472
   80    HA   THR   9           HA       THR   9  -1.613  -1.706   1.881
   81    HB   THR   9           HB       THR   9  -1.427  -3.129   3.823
   82    HG1  THR   9           HG1      THR   9  -3.948  -1.787   4.512
   83   1HG2  THR   9          1HG2      THR   9  -1.719  -1.400   5.824
   84   2HG2  THR   9          2HG2      THR   9  -0.438  -1.130   4.620
   85   3HG2  THR   9          3HG2      THR   9  -1.965  -0.221   4.511
   86    H    SER  10           H        SER  10  -1.964  -3.921   1.158
   87    HA   SER  10           HA       SER  10  -4.453  -5.189   1.143
   88   1HB   SER  10          1HB       SER  10  -4.859  -2.934  -0.289
   89   2HB   SER  10          2HB       SER  10  -4.035  -3.812  -1.568
   90    HG   SER  10           HG       SER  10  -5.606  -5.496  -1.302
   91    H    CYS  11           H        CYS  11  -1.519  -4.364  -0.812
   92    HA   CYS  11           HA       CYS  11   0.109  -5.727  -1.458
   93   1HB   CYS  11          1HB       CYS  11  -1.111  -7.354   0.427
   94   2HB   CYS  11          2HB       CYS  11  -1.118  -8.343  -1.020
  Start of MODEL    6
    1   1H    CYS   1          1H        CYS   1   4.866  -7.184  -3.040
    2   2H    CYS   1          2H        CYS   1   4.470  -6.919  -4.654
    3    HA   CYS   1           HA       CYS   1   2.454  -6.420  -4.235
    4   1HB   CYS   1          1HB       CYS   1   3.330  -8.114  -2.211
    5   2HB   CYS   1          2HB       CYS   1   2.424  -6.881  -1.357
    6    H    LYS   2           H        LYS   2   1.217  -5.399  -1.730
    7    HA   LYS   2           HA       LYS   2   2.382  -2.702  -1.762
    8   1HB   LYS   2          1HB       LYS   2  -0.489  -3.634  -1.649
    9   2HB   LYS   2          2HB       LYS   2  -0.019  -2.025  -1.140
   10   1HG   LYS   2          1HG       LYS   2   0.614  -3.211  -3.882
   11   2HG   LYS   2          2HG       LYS   2  -0.740  -2.150  -3.557
   12   1HD   LYS   2          1HD       LYS   2   0.691  -0.450  -4.073
   13   2HD   LYS   2          2HD       LYS   2   1.348  -0.695  -2.468
   14   1HE   LYS   2          1HE       LYS   2   2.513  -2.650  -4.281
   15   2HE   LYS   2          2HE       LYS   2   2.682  -1.048  -4.976
   16   1HZ   LYS   2          1HZ       LYS   2   4.521  -1.206  -3.580
   17   2HZ   LYS   2          2HZ       LYS   2   3.482  -0.428  -2.597
   18    H    PHE   3           H        PHE   3   3.741  -4.196  -0.089
   19    HA   PHE   3           HA       PHE   3   2.881  -5.023   2.283
   20   1HB   PHE   3          1HB       PHE   3   5.224  -5.082   2.011
   21   2HB   PHE   3          2HB       PHE   3   5.262  -3.520   1.217
   22    HD1  PHE   3           HD1      PHE   3   5.508  -1.480   2.493
   23    HD2  PHE   3           HD2      PHE   3   5.301  -5.238   4.452
   24    HE1  PHE   3           HE1      PHE   3   6.347  -0.422   4.610
   25    HE2  PHE   3           HE2      PHE   3   6.137  -4.181   6.570
   26    HZ   PHE   3           HZ       PHE   3   6.652  -1.786   6.622
   27    H    PHE   4           H        PHE   4   3.762  -1.551   1.630
   28    HA   PHE   4           HA       PHE   4   1.581  -0.474   2.914
   29   1HB   PHE   4          1HB       PHE   4   3.613  -1.602   4.671
   30   2HB   PHE   4          2HB       PHE   4   3.701   0.142   4.825
   31    HD1  PHE   4           HD1      PHE   4   1.099   1.166   4.828
   32    HD2  PHE   4           HD2      PHE   4   2.387  -2.582   6.343
   33    HE1  PHE   4           HE1      PHE   4  -0.862   1.126   6.395
   34    HE2  PHE   4           HE2      PHE   4   0.426  -2.623   7.910
   35    HZ   PHE   4           HZ       PHE   4  -1.173  -0.767   7.918
   36    H    DTR   5           H        DTR   5   2.826   1.796   4.197
   37    HA   DTR   5           HA       DTR   5   4.902   2.850   2.677
   38   1HB   DTR   5          1HB       DTR   5   3.872   5.030   3.736
   39   2HB   DTR   5          2HB       DTR   5   2.637   3.980   4.401
   40    HD1  DTR   5           HD1      DTR   5   3.782   1.856   6.027
   41    HE1  DTR   5           HE1      DTR   5   5.679   1.987   7.856
   42    HZ2  DTR   5           HZ2      DTR   5   7.767   3.858   8.392
   43    HH2  DTR   5           HH2      DTR   5   8.751   6.021   7.549
   44    HZ3  DTR   5           HZ3      DTR   5   7.771   7.127   5.602
   45    HE3  DTR   5           HE3      DTR   5   5.803   6.214   4.368
   46    H    IAM   6           H        IAM   6   4.300   5.221   1.543
   47    HA   IAM   6           HA       IAM   6   3.472   6.201  -0.246
   48    HB   IAM   6           HB       IAM   6   3.118   3.228  -0.773
   49    HD1  IAM   6           HD1      IAM   6   1.889   6.445  -2.036
   50    HE1  IAM   6           HE1      IAM   6   0.231   6.651  -3.911
   51    HE2  IAM   6           HE2      IAM   6   0.605   2.497  -4.697
   52    HD2  IAM   6           HD2      IAM   6   2.263   2.293  -2.822
   53   1HT   IAM   6          1HT       IAM   6  -1.188   5.655  -5.484
   54   2HT   IAM   6          2HT       IAM   6  -1.407   3.920  -5.483
   55    HH   IAM   6           HH       IAM   6   0.880   5.167  -7.002
   56    HI   IAM   6           HI       IAM   6  -0.449   2.721  -7.597
   57   1HB   IAM   6          1HB       IAM   6   4.182   4.351  -1.593
   58   1HK1  IAM   6          1HK1      IAM   6   0.293   4.944  -9.509
   59   2HK1  IAM   6          2HK1      IAM   6   1.363   3.667  -8.982
   60   3HK1  IAM   6          3HK1      IAM   6  -0.032   3.288  -9.963
   61   1HK2  IAM   6          1HK2      IAM   6  -2.553   3.983  -7.328
   62   2HK2  IAM   6          2HK2      IAM   6  -2.019   5.131  -8.532
   63   3HK2  IAM   6          3HK2      IAM   6  -2.345   3.476  -8.986
   64    H    THR   7           H        THR   7   1.073   3.489  -0.143
   65    HA   THR   7           HA       THR   7  -0.954   5.319   0.857
   66    HB   THR   7           HB       THR   7  -0.858   5.601  -1.668
   67    HG1  THR   7           HG1      THR   7  -3.091   4.144  -0.435
   68   1HG2  THR   7          1HG2      THR   7  -2.129   3.552  -2.791
   69   2HG2  THR   7          2HG2      THR   7  -0.357   3.500  -2.641
   70   3HG2  THR   7          3HG2      THR   7  -1.374   2.615  -1.480
   71    H    IYR   8           H        IYR   8  -3.092   3.457  -0.041
   72    HA   IYR   8           HA       IYR   8  -3.326   1.816   2.222
   73   1HB   IYR   8          1HB       IYR   8  -4.929   0.568   0.611
   74   2HB   IYR   8          2HB       IYR   8  -5.258   2.265   0.814
   75    HD   IYR   8           HD       IYR   8  -5.900   3.422  -1.057
   76    HF   IYR   8           HF       IYR   8  -5.062   3.130  -5.445
   77    HG   IYR   8           HG       IYR   8  -3.062   0.580  -3.977
   78    HH   IYR   8           HH       IYR   8  -3.070   0.210  -1.523
   79    H    THR   9           H        THR   9  -3.545  -0.639   2.084
   80    HA   THR   9           HA       THR   9  -1.290  -1.761   0.559
   81    HB   THR   9           HB       THR   9  -0.561  -2.934   2.529
   82    HG1  THR   9           HG1      THR   9  -3.117  -1.925   3.566
   83   1HG2  THR   9          1HG2      THR   9  -0.797  -1.099   4.441
   84   2HG2  THR   9          2HG2      THR   9   0.210  -0.748   3.017
   85   3HG2  THR   9          3HG2      THR   9  -1.441  -0.089   3.123
   86    H    SER  10           H        SER  10  -1.473  -4.020   0.008
   87    HA   SER  10           HA       SER  10  -4.310  -4.908  -0.021
   88   1HB   SER  10          1HB       SER  10  -2.943  -4.165  -2.251
   89   2HB   SER  10          2HB       SER  10  -2.261  -5.778  -2.125
   90    HG   SER  10           HG       SER  10  -4.430  -6.597  -2.117
   91    H    CYS  11           H        CYS  11  -0.999  -6.326  -0.566
   92    HA   CYS  11           HA       CYS  11  -1.697  -8.836   0.283
   93   1HB   CYS  11          1HB       CYS  11   0.827  -7.344  -0.101
   94   2HB   CYS  11          2HB       CYS  11   0.931  -8.729   0.969
  Start of MODEL    7
    1   1H    CYS   1          1H        CYS   1   5.144  -9.464  -2.494
    2   2H    CYS   1          2H        CYS   1   6.169  -8.231  -1.986
    3    HA   CYS   1           HA       CYS   1   4.282  -7.645  -3.452
    4   1HB   CYS   1          1HB       CYS   1   2.844  -8.982  -1.481
    5   2HB   CYS   1          2HB       CYS   1   2.506  -7.291  -1.170
    6    H    LYS   2           H        LYS   2   2.758  -5.546  -1.998
    7    HA   LYS   2           HA       LYS   2   4.928  -4.047  -0.733
    8   1HB   LYS   2          1HB       LYS   2   3.428  -3.335  -3.219
    9   2HB   LYS   2          2HB       LYS   2   3.800  -2.047  -2.091
   10   1HG   LYS   2          1HG       LYS   2   5.940  -4.014  -2.988
   11   2HG   LYS   2          2HG       LYS   2   5.552  -2.598  -3.946
   12   1HD   LYS   2          1HD       LYS   2   5.804  -1.497  -1.412
   13   2HD   LYS   2          2HD       LYS   2   6.988  -2.786  -1.349
   14   1HE   LYS   2          1HE       LYS   2   8.332  -1.837  -2.995
   15   2HE   LYS   2          2HE       LYS   2   6.978  -1.118  -3.845
   16   1HZ   LYS   2          1HZ       LYS   2   7.982   0.703  -2.829
   17   2HZ   LYS   2          2HZ       LYS   2   6.828   0.365  -1.733
   18    H    PHE   3           H        PHE   3   3.326  -5.273   0.930
   19    HA   PHE   3           HA       PHE   3   0.821  -4.590   1.463
   20   1HB   PHE   3          1HB       PHE   3   1.937  -5.971   3.053
   21   2HB   PHE   3          2HB       PHE   3   3.352  -4.936   3.094
   22    HD1  PHE   3           HD1      PHE   3   3.710  -4.234   5.256
   23    HD2  PHE   3           HD2      PHE   3  -0.263  -4.262   3.764
   24    HE1  PHE   3           HE1      PHE   3   2.899  -3.204   7.397
   25    HE2  PHE   3           HE2      PHE   3  -1.074  -3.231   5.904
   26    HZ   PHE   3           HZ       PHE   3   0.516  -2.717   7.695
   27    H    PHE   4           H        PHE   4   3.372  -2.747   3.252
   28    HA   PHE   4           HA       PHE   4   1.613  -0.551   3.585
   29   1HB   PHE   4          1HB       PHE   4   4.105  -1.604   4.573
   30   2HB   PHE   4          2HB       PHE   4   4.492  -0.018   3.937
   31    HD1  PHE   4           HD1      PHE   4   4.276  -1.277   6.881
   32    HD2  PHE   4           HD2      PHE   4   1.947   1.423   4.579
   33    HE1  PHE   4           HE1      PHE   4   3.416  -0.220   8.990
   34    HE2  PHE   4           HE2      PHE   4   1.089   2.481   6.688
   35    HZ   PHE   4           HZ       PHE   4   1.833   1.645   8.867
   36    H    DTR   5           H        DTR   5   3.539   1.617   3.280
   37    HA   DTR   5           HA       DTR   5   4.497   1.673   0.642
   38   1HB   DTR   5          1HB       DTR   5   4.535   4.237   1.330
   39   2HB   DTR   5          2HB       DTR   5   3.902   3.681   2.868
   40    HD1  DTR   5           HD1      DTR   5   5.644   1.473   3.887
   41    HE1  DTR   5           HE1      DTR   5   8.262   1.526   4.212
   42    HZ2  DTR   5           HZ2      DTR   5  10.351   3.110   3.085
   43    HH2  DTR   5           HH2      DTR   5  10.749   4.991   1.454
   44    HZ3  DTR   5           HZ3      DTR   5   8.860   6.002   0.279
   45    HE3  DTR   5           HE3      DTR   5   6.499   5.261   0.609
   46    H    IAM   6           H        IAM   6   3.629   3.926  -0.630
   47    HA   IAM   6           HA       IAM   6   2.017   4.789  -1.861
   48    HB   IAM   6           HB       IAM   6   0.965   1.971  -1.268
   49    HD1  IAM   6           HD1      IAM   6  -0.785   1.002  -2.730
   50    HE1  IAM   6           HE1      IAM   6  -3.014   1.426  -3.807
   51    HE2  IAM   6           HE2      IAM   6  -2.270   5.604  -3.695
   52    HD2  IAM   6           HD2      IAM   6  -0.042   5.178  -2.619
   53   1HT   IAM   6          1HT       IAM   6  -4.193   3.242  -5.382
   54   2HT   IAM   6          2HT       IAM   6  -4.229   4.844  -4.680
   55    HH   IAM   6           HH       IAM   6  -5.154   3.620  -2.551
   56    HI   IAM   6           HI       IAM   6  -5.993   1.813  -4.702
   57   1HB   IAM   6          1HB       IAM   6   1.774   2.507  -2.726
   58   1HK1  IAM   6          1HK1      IAM   6  -7.643   4.305  -4.227
   59   2HK1  IAM   6          2HK1      IAM   6  -6.746   3.948  -5.685
   60   3HK1  IAM   6          3HK1      IAM   6  -8.114   2.957  -5.237
   61   1HK2  IAM   6          1HK2      IAM   6  -6.474   1.337  -2.328
   62   2HK2  IAM   6          2HK2      IAM   6  -7.481   2.761  -2.245
   63   3HK2  IAM   6          3HK2      IAM   6  -7.954   1.415  -3.254
   64    H    THR   7           H        THR   7  -0.265   2.735   0.021
   65    HA   THR   7           HA       THR   7  -1.017   4.840   1.787
   66    HB   THR   7           HB       THR   7  -2.001   5.626  -0.413
   67    HG1  THR   7           HG1      THR   7  -3.771   4.534   1.660
   68   1HG2  THR   7          1HG2      THR   7  -4.227   4.250  -0.896
   69   2HG2  THR   7          2HG2      THR   7  -2.701   3.731  -1.651
   70   3HG2  THR   7          3HG2      THR   7  -3.307   2.893  -0.201
   71    H    IYR   8           H        IYR   8  -3.811   3.838   1.978
   72    HA   IYR   8           HA       IYR   8  -3.670   2.004   4.012
   73   1HB   IYR   8          1HB       IYR   8  -5.676   1.867   1.660
   74   2HB   IYR   8          2HB       IYR   8  -5.984   1.444   3.319
   75    HD   IYR   8           HD       IYR   8  -6.394   3.979   0.899
   76    HF   IYR   8           HF       IYR   8  -7.823   7.732   2.879
   77    HG   IYR   8           HG       IYR   8  -6.674   5.688   5.553
   78    HH   IYR   8           HH       IYR   8  -5.739   3.430   5.120
   79    H    THR   9           H        THR   9  -2.112   0.371   3.893
   80    HA   THR   9           HA       THR   9  -1.132  -1.518   3.197
   81    HB   THR   9           HB       THR   9  -3.317  -2.279   4.183
   82    HG1  THR   9           HG1      THR   9  -2.352  -3.589   1.738
   83   1HG2  THR   9          1HG2      THR   9  -4.888  -3.232   2.258
   84   2HG2  THR   9          2HG2      THR   9  -5.086  -1.545   2.788
   85   3HG2  THR   9          3HG2      THR   9  -4.184  -1.909   1.297
   86    H    SER  10           H        SER  10  -2.426  -3.299   1.044
   87    HA   SER  10           HA       SER  10  -2.471  -1.977  -1.413
   88   1HB   SER  10          1HB       SER  10   0.098  -1.718  -0.399
   89   2HB   SER  10          2HB       SER  10   0.272  -3.266  -1.211
   90    HG   SER  10           HG       SER  10  -0.526  -2.245  -3.134
   91    H    CYS  11           H        CYS  11  -0.552  -4.868  -0.322
   92    HA   CYS  11           HA       CYS  11  -1.860  -6.463  -2.258
   93   1HB   CYS  11          1HB       CYS  11   0.513  -6.626  -0.994
   94   2HB   CYS  11          2HB       CYS  11  -0.406  -7.753  -0.016
  Start of MODEL    8
    1   1H    CYS   1          1H        CYS   1   3.739  -8.592  -0.454
    2   2H    CYS   1          2H        CYS   1   3.063  -9.333  -1.804
    3    HA   CYS   1           HA       CYS   1   4.485  -7.552  -3.007
    4   1HB   CYS   1          1HB       CYS   1   1.965  -6.376  -2.088
    5   2HB   CYS   1          2HB       CYS   1   2.525  -6.731  -3.710
    6    H    LYS   2           H        LYS   2   3.265  -4.933  -2.214
    7    HA   LYS   2           HA       LYS   2   4.878  -4.426   0.191
    8   1HB   LYS   2          1HB       LYS   2   4.552  -2.738  -2.303
    9   2HB   LYS   2          2HB       LYS   2   5.248  -2.138  -0.812
   10   1HG   LYS   2          1HG       LYS   2   6.414  -4.725  -1.648
   11   2HG   LYS   2          2HG       LYS   2   6.632  -3.468  -2.849
   12   1HD   LYS   2          1HD       LYS   2   7.156  -2.369  -0.206
   13   2HD   LYS   2          2HD       LYS   2   8.095  -3.833  -0.419
   14   1HE   LYS   2          1HE       LYS   2   8.684  -2.801  -2.789
   15   2HE   LYS   2          2HE       LYS   2   8.162  -1.290  -2.071
   16   1HZ   LYS   2          1HZ       LYS   2  10.411  -1.374  -1.530
   17   2HZ   LYS   2          2HZ       LYS   2   9.766  -1.988  -0.167
   18    H    PHE   3           H        PHE   3   2.531  -5.204   0.943
   19    HA   PHE   3           HA       PHE   3   0.268  -3.848   0.697
   20   1HB   PHE   3          1HB       PHE   3  -0.167  -4.574   3.010
   21   2HB   PHE   3          2HB       PHE   3   0.902  -5.763   2.293
   22    HD1  PHE   3           HD1      PHE   3   0.584  -3.147   4.799
   23    HD2  PHE   3           HD2      PHE   3   3.270  -5.863   2.951
   24    HE1  PHE   3           HE1      PHE   3   2.216  -2.811   6.677
   25    HE2  PHE   3           HE2      PHE   3   4.902  -5.529   4.828
   26    HZ   PHE   3           HZ       PHE   3   4.356  -4.005   6.669
   27    H    PHE   4           H        PHE   4   3.056  -2.790   2.757
   28    HA   PHE   4           HA       PHE   4   1.694  -0.432   3.590
   29   1HB   PHE   4          1HB       PHE   4   4.134  -1.963   4.084
   30   2HB   PHE   4          2HB       PHE   4   4.596  -0.298   3.790
   31    HD1  PHE   4           HD1      PHE   4   4.697  -2.050   6.387
   32    HD2  PHE   4           HD2      PHE   4   2.055   0.957   4.979
   33    HE1  PHE   4           HE1      PHE   4   4.099  -1.467   8.755
   34    HE2  PHE   4           HE2      PHE   4   1.458   1.543   7.346
   35    HZ   PHE   4           HZ       PHE   4   2.486   0.322   9.206
   36    H    DTR   5           H        DTR   5   3.818   1.492   3.385
   37    HA   DTR   5           HA       DTR   5   4.856   1.819   0.874
   38   1HB   DTR   5          1HB       DTR   5   4.715   4.332   1.671
   39   2HB   DTR   5          2HB       DTR   5   3.889   3.704   3.083
   40    HD1  DTR   5           HD1      DTR   5   5.626   1.326   4.022
   41    HE1  DTR   5           HE1      DTR   5   8.136   1.513   4.815
   42    HZ2  DTR   5           HZ2      DTR   5  10.205   3.424   4.358
   43    HH2  DTR   5           HH2      DTR   5  10.668   5.592   3.156
   44    HZ3  DTR   5           HZ3      DTR   5   8.901   6.656   1.843
   45    HE3  DTR   5           HE3      DTR   5   6.609   5.695   1.618
   46    H    IAM   6           H        IAM   6   4.028   4.059  -0.413
   47    HA   IAM   6           HA       IAM   6   2.526   4.894  -1.792
   48    HB   IAM   6           HB       IAM   6   1.545   2.020  -1.384
   49    HD1  IAM   6           HD1      IAM   6   0.629   5.207  -2.941
   50    HE1  IAM   6           HE1      IAM   6  -1.515   5.567  -4.197
   51    HE2  IAM   6           HE2      IAM   6  -2.299   1.399  -4.051
   52    HD2  IAM   6           HD2      IAM   6  -0.155   1.040  -2.795
   53   1HT   IAM   6          1HT       IAM   6  -3.382   4.736  -5.306
   54   2HT   IAM   6          2HT       IAM   6  -4.169   3.529  -4.313
   55    HH   IAM   6           HH       IAM   6  -3.978   1.957  -6.074
   56    HI   IAM   6           HI       IAM   6  -2.537   4.150  -7.473
   57   1HB   IAM   6          1HB       IAM   6   2.448   2.645  -2.750
   58   1HK1  IAM   6          1HK1      IAM   6  -3.326   1.383  -8.408
   59   2HK1  IAM   6          2HK1      IAM   6  -4.255   2.841  -8.668
   60   3HK1  IAM   6          3HK1      IAM   6  -2.694   2.652  -9.430
   61   1HK2  IAM   6          1HK2      IAM   6  -0.706   2.969  -6.311
   62   2HK2  IAM   6          2HK2      IAM   6  -1.231   1.459  -7.017
   63   3HK2  IAM   6          3HK2      IAM   6  -0.598   2.728  -8.038
   64    H    THR   7           H        THR   7   0.175   2.705  -0.145
   65    HA   THR   7           HA       THR   7  -0.887   4.876   1.425
   66    HB   THR   7           HB       THR   7  -1.839   5.254  -0.891
   67    HG1  THR   7           HG1      THR   7  -3.562   4.159   1.220
   68   1HG2  THR   7          1HG2      THR   7  -3.816   3.522  -1.302
   69   2HG2  THR   7          2HG2      THR   7  -2.190   3.149  -1.919
   70   3HG2  THR   7          3HG2      THR   7  -2.761   2.402  -0.407
   71    H    IYR   8           H        IYR   8  -3.534   3.485   1.580
   72    HA   IYR   8           HA       IYR   8  -3.213   1.922   3.841
   73   1HB   IYR   8          1HB       IYR   8  -5.388   0.831   2.916
   74   2HB   IYR   8          2HB       IYR   8  -5.436   2.560   3.112
   75    HD   IYR   8           HD       IYR   8  -6.438   3.805   1.464
   76    HF   IYR   8           HF       IYR   8  -7.169   3.295  -2.923
   77    HG   IYR   8           HG       IYR   8  -5.220   0.466  -2.003
   78    HH   IYR   8           HH       IYR   8  -4.467   0.145   0.340
   79    H    THR   9           H        THR   9  -3.764  -0.484   3.986
   80    HA   THR   9           HA       THR   9  -1.680  -1.909   2.657
   81    HB   THR   9           HB       THR   9  -2.315  -3.661   4.175
   82    HG1  THR   9           HG1      THR   9  -4.834  -2.150   4.206
   83   1HG2  THR   9          1HG2      THR   9  -3.252  -2.329   6.279
   84   2HG2  THR   9          2HG2      THR   9  -1.598  -2.006   5.710
   85   3HG2  THR   9          3HG2      THR   9  -2.920  -0.896   5.276
   86    H    SER  10           H        SER  10  -1.701  -3.207   0.901
   87    HA   SER  10           HA       SER  10  -4.186  -4.269  -0.124
   88   1HB   SER  10          1HB       SER  10  -3.948  -1.732  -0.919
   89   2HB   SER  10          2HB       SER  10  -2.681  -2.325  -1.979
   90    HG   SER  10           HG       SER  10  -4.233  -3.809  -2.856
   91    H    CYS  11           H        CYS  11  -0.897  -3.322  -1.380
   92    HA   CYS  11           HA       CYS  11   0.331  -5.697  -1.119
   93   1HB   CYS  11          1HB       CYS  11  -1.796  -6.003  -3.007
   94   2HB   CYS  11          2HB       CYS  11  -0.274  -6.130  -3.867
  Start of MODEL    9
    1   1H    CYS   1          1H        CYS   1   2.976  -7.042  -5.031
    2   2H    CYS   1          2H        CYS   1   4.121  -6.406  -3.976
    3    HA   CYS   1           HA       CYS   1   1.324  -6.605  -3.768
    4   1HB   CYS   1          1HB       CYS   1   2.809  -7.225  -1.226
    5   2HB   CYS   1          2HB       CYS   1   1.084  -7.274  -1.528
    6    H    LYS   2           H        LYS   2   1.501  -5.345  -1.022
    7    HA   LYS   2           HA       LYS   2   3.247  -3.078  -1.452
    8   1HB   LYS   2          1HB       LYS   2   0.703  -2.908  -2.476
    9   2HB   LYS   2          2HB       LYS   2   0.482  -2.235  -0.874
   10   1HG   LYS   2          1HG       LYS   2   1.113  -0.367  -2.208
   11   2HG   LYS   2          2HG       LYS   2   2.575  -0.787  -1.339
   12   1HD   LYS   2          1HD       LYS   2   3.682  -1.176  -3.278
   13   2HD   LYS   2          2HD       LYS   2   2.481  -2.350  -3.777
   14   1HE   LYS   2          1HE       LYS   2   1.013  -0.427  -4.560
   15   2HE   LYS   2          2HE       LYS   2   2.322   0.675  -4.183
   16   1HZ   LYS   2          1HZ       LYS   2   2.689   0.174  -6.413
   17   2HZ   LYS   2          2HZ       LYS   2   3.688  -0.903  -5.710
   18    H    PHE   3           H        PHE   3   4.215  -4.273   0.401
   19    HA   PHE   3           HA       PHE   3   3.133  -4.981   2.708
   20   1HB   PHE   3          1HB       PHE   3   5.462  -5.088   2.812
   21   2HB   PHE   3          2HB       PHE   3   5.646  -3.700   1.757
   22    HD1  PHE   3           HD1      PHE   3   5.553  -1.400   2.727
   23    HD2  PHE   3           HD2      PHE   3   5.636  -4.867   5.173
   24    HE1  PHE   3           HE1      PHE   3   6.252   0.002   4.690
   25    HE2  PHE   3           HE2      PHE   3   6.333  -3.466   7.136
   26    HZ   PHE   3           HZ       PHE   3   6.635  -1.049   6.870
   27    H    PHE   4           H        PHE   4   3.856  -1.552   1.787
   28    HA   PHE   4           HA       PHE   4   1.674  -0.454   2.981
   29   1HB   PHE   4          1HB       PHE   4   3.665  -1.399   4.877
   30   2HB   PHE   4          2HB       PHE   4   3.729   0.352   4.901
   31    HD1  PHE   4           HD1      PHE   4   2.663  -1.916   6.920
   32    HD2  PHE   4           HD2      PHE   4   0.854   0.991   4.414
   33    HE1  PHE   4           HE1      PHE   4   0.657  -1.863   8.430
   34    HE2  PHE   4           HE2      PHE   4  -1.152   1.046   5.923
   35    HZ   PHE   4           HZ       PHE   4  -1.226  -0.384   7.912
   36    H    DTR   5           H        DTR   5   2.818   1.939   4.139
   37    HA   DTR   5           HA       DTR   5   4.884   2.927   2.526
   38   1HB   DTR   5          1HB       DTR   5   3.894   5.140   3.545
   39   2HB   DTR   5          2HB       DTR   5   2.686   4.115   4.295
   40    HD1  DTR   5           HD1      DTR   5   3.828   2.117   6.023
   41    HE1  DTR   5           HE1      DTR   5   5.817   2.293   7.749
   42    HZ2  DTR   5           HZ2      DTR   5   8.002   4.104   8.051
   43    HH2  DTR   5           HH2      DTR   5   9.031   6.157   7.010
   44    HZ3  DTR   5           HZ3      DTR   5   8.001   7.165   5.035
   45    HE3  DTR   5           HE3      DTR   5   5.940   6.255   3.963
   46    H    IAM   6           H        IAM   6   4.229   5.244   1.323
   47    HA   IAM   6           HA       IAM   6   3.321   6.152  -0.466
   48    HB   IAM   6           HB       IAM   6   2.947   3.160  -0.860
   49    HD1  IAM   6           HD1      IAM   6   1.665   6.327  -2.187
   50    HE1  IAM   6           HE1      IAM   6  -0.064   6.466  -4.004
   51    HE2  IAM   6           HE2      IAM   6   0.297   2.290  -4.665
   52    HD2  IAM   6           HD2      IAM   6   2.026   2.152  -2.849
   53   1HT   IAM   6          1HT       IAM   6  -1.085   5.474  -5.913
   54   2HT   IAM   6          2HT       IAM   6  -1.992   4.187  -5.151
   55    HH   IAM   6           HH       IAM   6   0.328   3.378  -6.855
   56    HI   IAM   6           HI       IAM   6  -2.482   2.523  -6.790
   57   1HB   IAM   6          1HB       IAM   6   3.981   4.247  -1.763
   58   1HK1  IAM   6          1HK1      IAM   6  -0.344   2.090  -8.886
   59   2HK1  IAM   6          2HK1      IAM   6  -0.681   1.016  -7.551
   60   3HK1  IAM   6          3HK1      IAM   6  -1.870   1.242  -8.810
   61   1HK2  IAM   6          1HK2      IAM   6  -2.757   4.723  -7.875
   62   2HK2  IAM   6          2HK2      IAM   6  -1.571   4.280  -9.077
   63   3HK2  IAM   6          3HK2      IAM   6  -3.096   3.432  -9.003
   64    H    THR   7           H        THR   7   0.935   3.445  -0.179
   65    HA   THR   7           HA       THR   7  -1.052   5.288   0.870
   66    HB   THR   7           HB       THR   7  -1.048   5.545  -1.663
   67    HG1  THR   7           HG1      THR   7  -3.244   4.132  -0.321
   68   1HG2  THR   7          1HG2      THR   7  -2.390   3.500  -2.708
   69   2HG2  THR   7          2HG2      THR   7  -0.614   3.426  -2.632
   70   3HG2  THR   7          3HG2      THR   7  -1.592   2.567  -1.418
   71    H    IYR   8           H        IYR   8  -3.225   3.422   0.066
   72    HA   IYR   8           HA       IYR   8  -3.386   1.803   2.346
   73   1HB   IYR   8          1HB       IYR   8  -4.451   1.121  -0.475
   74   2HB   IYR   8          2HB       IYR   8  -5.190   0.724   1.051
   75    HD   IYR   8           HD       IYR   8  -5.348   2.928  -1.679
   76    HF   IYR   8           HF       IYR   8  -8.039   6.369  -0.701
   77    HG   IYR   8           HG       IYR   8  -7.356   4.844   2.440
   78    HH   IYR   8           HH       IYR   8  -5.895   2.844   2.592
   79    H    THR   9           H        THR   9  -3.577  -0.647   2.275
   80    HA   THR   9           HA       THR   9  -1.266  -1.738   0.805
   81    HB   THR   9           HB       THR   9  -0.851  -3.127   2.782
   82    HG1  THR   9           HG1      THR   9  -3.314  -1.780   3.646
   83   1HG2  THR   9          1HG2      THR   9  -0.970  -1.266   4.679
   84   2HG2  THR   9          2HG2      THR   9   0.169  -1.060   3.329
   85   3HG2  THR   9          3HG2      THR   9  -1.382  -0.187   3.325
   86    H    SER  10           H        SER  10  -1.422  -3.852  -0.049
   87    HA   SER  10           HA       SER  10  -4.229  -4.806  -0.264
   88   1HB   SER  10          1HB       SER  10  -2.980  -5.814  -2.503
   89   2HB   SER  10          2HB       SER  10  -3.910  -4.325  -2.517
   90    HG   SER  10           HG       SER  10  -1.923  -3.188  -2.144
   91    H    CYS  11           H        CYS  11  -0.993  -6.175  -1.161
   92    HA   CYS  11           HA       CYS  11  -1.724  -8.450   0.530
   93   1HB   CYS  11          1HB       CYS  11  -1.633  -9.442  -1.502
   94   2HB   CYS  11          2HB       CYS  11  -0.531  -8.255  -2.172
  Start of MODEL   10
    1   1H    CYS   1          1H        CYS   1   1.491  -8.120  -2.730
    2   2H    CYS   1          2H        CYS   1   0.218  -8.465  -1.688
    3    HA   CYS   1           HA       CYS   1   0.942  -6.805  -0.187
    4   1HB   CYS   1          1HB       CYS   1   1.957  -9.325  -0.506
    5   2HB   CYS   1          2HB       CYS   1   3.424  -8.366  -0.476
    6    H    LYS   2           H        LYS   2   3.872  -6.473   0.189
    7    HA   LYS   2           HA       LYS   2   5.237  -4.728  -0.130
    8   1HB   LYS   2          1HB       LYS   2   5.196  -6.258  -2.715
    9   2HB   LYS   2          2HB       LYS   2   6.200  -4.831  -2.572
   10   1HG   LYS   2          1HG       LYS   2   7.658  -6.535  -1.854
   11   2HG   LYS   2          2HG       LYS   2   7.053  -5.904  -0.336
   12   1HD   LYS   2          1HD       LYS   2   6.067  -7.881   0.198
   13   2HD   LYS   2          2HD       LYS   2   5.254  -7.971  -1.352
   14   1HE   LYS   2          1HE       LYS   2   6.902  -9.291  -2.305
   15   2HE   LYS   2          2HE       LYS   2   8.197  -8.503  -1.425
   16   1HZ   LYS   2          1HZ       LYS   2   8.054 -10.574  -0.402
   17   2HZ   LYS   2          2HZ       LYS   2   7.131  -9.692   0.608
   18    H    PHE   3           H        PHE   3   2.809  -3.621   0.083
   19    HA   PHE   3           HA       PHE   3   2.866  -1.601  -2.036
   20   1HB   PHE   3          1HB       PHE   3   0.978  -3.429  -2.139
   21   2HB   PHE   3          2HB       PHE   3   0.371  -2.735  -0.649
   22    HD1  PHE   3           HD1      PHE   3   1.692  -0.044  -2.347
   23    HD2  PHE   3           HD2      PHE   3  -1.594  -2.723  -2.529
   24    HE1  PHE   3           HE1      PHE   3   0.386   1.647  -3.666
   25    HE2  PHE   3           HE2      PHE   3  -2.899  -1.034  -3.849
   26    HZ   PHE   3           HZ       PHE   3  -1.894   1.132  -4.401
   27    H    PHE   4           H        PHE   4   3.486  -2.213   1.115
   28    HA   PHE   4           HA       PHE   4   1.944  -0.485   2.597
   29   1HB   PHE   4          1HB       PHE   4   4.232  -0.359   3.925
   30   2HB   PHE   4          2HB       PHE   4   3.499  -1.937   3.718
   31    HD1  PHE   4           HD1      PHE   4   4.784  -3.665   2.879
   32    HD2  PHE   4           HD2      PHE   4   5.946   0.331   2.047
   33    HE1  PHE   4           HE1      PHE   4   6.888  -4.503   1.792
   34    HE2  PHE   4           HE2      PHE   4   8.048  -0.506   0.959
   35    HZ   PHE   4           HZ       PHE   4   8.494  -2.913   0.846
   36    H    DTR   5           H        DTR   5   3.501   1.436   3.819
   37    HA   DTR   5           HA       DTR   5   5.006   3.036   2.166
   38   1HB   DTR   5          1HB       DTR   5   4.205   4.796   3.947
   39   2HB   DTR   5          2HB       DTR   5   3.201   3.513   4.594
   40    HD1  DTR   5           HD1      DTR   5   5.093   1.072   4.807
   41    HE1  DTR   5           HE1      DTR   5   7.256   0.972   6.317
   42    HZ2  DTR   5           HZ2      DTR   5   8.960   2.964   7.445
   43    HH2  DTR   5           HH2      DTR   5   9.264   5.463   7.581
   44    HZ3  DTR   5           HZ3      DTR   5   7.689   6.944   6.440
   45    HE3  DTR   5           HE3      DTR   5   5.749   6.103   5.112
   46    H    IAM   6           H        IAM   6   4.046   5.544   1.850
   47    HA   IAM   6           HA       IAM   6   2.745   6.839   0.632
   48    HB   IAM   6           HB       IAM   6   2.261   4.072  -0.590
   49    HD1  IAM   6           HD1      IAM   6   1.278   3.881  -2.845
   50    HE1  IAM   6           HE1      IAM   6  -0.567   4.674  -4.354
   51    HE2  IAM   6           HE2      IAM   6  -0.860   8.262  -2.107
   52    HD2  IAM   6           HD2      IAM   6   0.985   7.469  -0.600
   53   1HT   IAM   6          1HT       IAM   6  -2.560   7.694  -3.708
   54   2HT   IAM   6          2HT       IAM   6  -2.534   6.160  -4.548
   55    HH   IAM   6           HH       IAM   6  -0.673   7.150  -6.008
   56    HI   IAM   6           HI       IAM   6  -2.708   9.024  -6.254
   57   1HB   IAM   6          1HB       IAM   6   3.310   5.330  -1.210
   58   1HK1  IAM   6          1HK1      IAM   6   0.250   9.655  -6.253
   59   2HK1  IAM   6          2HK1      IAM   6  -0.653   9.050  -7.621
   60   3HK1  IAM   6          3HK1      IAM   6  -0.993  10.642  -6.986
   61   1HK2  IAM   6          1HK2      IAM   6  -2.554   9.467  -3.831
   62   2HK2  IAM   6          2HK2      IAM   6  -0.874   9.901  -4.015
   63   3HK2  IAM   6          3HK2      IAM   6  -2.115  10.888  -4.747
   64    H    THR   7           H        THR   7   0.585   3.946   0.451
   65    HA   THR   7           HA       THR   7  -1.219   5.126   2.386
   66    HB   THR   7           HB       THR   7  -1.740   6.251   0.175
   67    HG1  THR   7           HG1      THR   7  -3.559   4.195   1.219
   68   1HG2  THR   7          1HG2      THR   7  -3.144   4.568  -1.334
   69   2HG2  THR   7          2HG2      THR   7  -1.385   4.689  -1.572
   70   3HG2  THR   7          3HG2      THR   7  -2.065   3.340  -0.629
   71    H    IYR   8           H        IYR   8  -3.437   3.427   1.259
   72    HA   IYR   8           HA       IYR   8  -3.250   1.165   2.850
   73   1HB   IYR   8          1HB       IYR   8  -4.637   2.021   0.257
   74   2HB   IYR   8          2HB       IYR   8  -4.664   0.317   0.608
   75    HD   IYR   8           HD       IYR   8  -6.391   3.343   1.100
   76    HF   IYR   8           HF       IYR   8  -9.556   2.792   4.218
   77    HG   IYR   8           HG       IYR   8  -7.447  -0.051   4.568
   78    HH   IYR   8           HH       IYR   8  -5.465  -0.355   3.106
   79    H    THR   9           H        THR   9  -3.276  -1.158   1.934
   80    HA   THR   9           HA       THR   9  -1.025  -1.483   0.063
   81    HB   THR   9           HB       THR   9  -0.182  -3.274   1.531
   82    HG1  THR   9           HG1      THR   9  -2.568  -2.467   3.041
   83   1HG2  THR   9          1HG2      THR   9  -0.134  -1.939   3.832
   84   2HG2  THR   9          2HG2      THR   9   0.748  -1.288   2.430
   85   3HG2  THR   9          3HG2      THR   9  -0.848  -0.628   2.863
   86    H    SER  10           H        SER  10  -0.974  -4.105  -0.392
   87    HA   SER  10           HA       SER  10  -3.639  -4.569  -1.576
   88   1HB   SER  10          1HB       SER  10  -1.939  -4.649  -3.262
   89   2HB   SER  10          2HB       SER  10  -0.769  -5.457  -2.233
   90    HG   SER  10           HG       SER  10  -2.122  -7.338  -2.322
   91    H    CYS  11           H        CYS  11  -0.990  -6.581  -0.082
   92    HA   CYS  11           HA       CYS  11  -2.745  -8.670   0.501
   93   1HB   CYS  11          1HB       CYS  11  -0.949  -9.617   1.781
   94   2HB   CYS  11          2HB       CYS  11  -0.324  -8.945   0.287