*HEADER    VIRUS/VIRAL PROTEIN                     11-JUN-01   1JCP              
*TITLE     SOLUTION STRUCTURE OF THE LACTAM ANALOGUE EDAP OF HIV GP41            
*TITLE    2 600-612 LOOP.                                                        
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: EDAP : ACE-ILE-TRP-GLU-SER-GLY-LYS-LEU-ILE-DAP-            
*COMPND   3 THR-THR-ALA ANALOGUE OF HIV GP41;                                    
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 OTHER_DETAILS: ATOM OE2 OF GLU 5 IS MISSING DUE TO THE               
*COMPND   7 SIDE-CHAIN LINK BETWEEN GLU 5 AND DNP 11                             
*SOURCE    MOL_ID: 1                                                             
*KEYWDS    CYCLIC PEPTIDE, GP41, HIV, LACTAM BOND, PSEUDOPEPTIDE.                
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    A.PHAN CHAN DU, D.LIMAL, V.SEMETEY, H.DALI, M.JOLIVET,                
*AUTHOR   2 C.DESGRANGES, M.T.CUNG, J.P.BRIAND, M.C.PETIT, S.MULLER              
*REVDAT   1   01-JUL-03 1JCP    0                                                

NMR restraints used for strucutre calculations od Edap analogue  


atom1 atom2 upper limit restraints
2  ILE  HN 2 ILE  HA 3.80
2 ILE  HN 2 ILE  HB 3.80
2 ILE  HN 2 ILE  QG2 4.80
2 ILE  HN 2 ILE  QD1 5.50
2 ILE  HN 3 TRP  HN 4.50
2 ILE  HA 3 TRP  HN 2.80
2 ILE  HA 3 TRP  HD1 5.50
2 ILE  HB 3 TRP  HN 3.80
2 ILE  QG1 3 TRP  HN 5.50
2 ILE  QD1 3 TRP  HN 5.50
2 ILE  QD1 3 TRP  HD1 6.50
3 TRP  HN 3 TRP  HA 3.80
3 TRP  HN 3 TRP  QB 3.80
3 TRP  HN 4 GLY  HN 4.00
3 TRP  HA 4 GLY  HN 3.20
3 TRP  QB 4 GLY  HN 3.80
3 TRP  HD1 4 GLY  HN 5.50
4 GLY  HN 4 GLY  QA 5.50
4 GLY  QA 5 GLS  HN 4.20
5 GLS  HN 5 GLS  HA 3.80
5 GLS  HN 5 GLS  QG 4.80
5 GLS  HN 5 GLS  QB 4.80
5 GLS  HA 6 SER  HN 2.80
5 GLS  QG 6 SER  HN 5.50
5 GLS  QB 6 SER  HN 5.50
5 GLS  QB 7 GLY  HN 6.50
5 GLS  QG 7 GLY  HN 5.50
5 GLS  QB 11 AMIS HG 4.80
5 GLS  QG 11 AMIS HG 3.50
6 SER  HA 7 GLY  HN 2.80
6 SER  QB 7 GLY  HN 5.50
7 GLY  HN 7 GLY  QA 5.50
7 GLY  HN 8 LYS  HN 3.80
7 GLY  QA 8 LYS  HN 5.50
9 LEU  HA 9 LEU  HG 4.20
9 LEU  HA 9 LEU  QD1 5.50
9 LEU  HA 9 LEU  QD2 5.50
9 LEU  HA 10 ILE  HN 3.20
9 LEU  QB 10 ILE  HN 5.50
9 LEU  HG 10 ILE  HN 5.50
10 ILE  HN 10 ILE  HA 3.80
10 ILE  HN 10 ILE  HB 3.80
10 ILE  HN 10 ILE  QG2 5.50
10 ILE  HN 10 ILE  QD1 5.50
10 ILE  HN 11 AMIS HN 3.80
10 ILE  HA 11 AMIS HN 3.50
10 ILE  HB 11 AMIS HN 4.50
10 ILE  QG2 11 AMIS HN 5.50
10 ILE  QD1 11 AMIS HN 5.50
10 ILE  QD1 11 AMIS HG 6.50
10 ILE  QD1 12 THR  HN 6.50
11 AMIS HN 11 AMIS HA 3.80
11 AMIS HN 11 AMIS QB 4.01
11 AMIS HN 12 THR  HN 3.80
11 AMIS HA 12 THR  HN 3.80
11 AMIS QB 12 THR  HN 4.54
12 THR  HN 13 THR  HN 3.80
12 THR  HA 13 THR  HN 3.80
13 THR  HN 13 THR  HA 3.80
13 THR  HN 13 THR  HB 3.80
13 THR  HN 13 THR  QG2 4.80
14 ALA  HN 14 ALA  QB 5.50
5 GLS  QG 11 AMIS QB 5.50
5 GLS  QG 11 AMIS HA 5.50
5 GLS  QG 6 SER  HA 5.50
5 GLS  QG 6 SER  HA 5.50
5 GLS  CD 11 AMIS  NG 1.3
5 GLS  OD1 11 AMIS  HG 3.1
5 GLS  CG 11 AMIS  NG 2.3
5 GLS  OD1 11 AMIS  NG 2.2
5 GLS  CD 11 AMIS  CB 2.4
5 GLS  CD 11 AMIS  HG 2.0
5 GLS  CG 11 AMIS  HG 2.4
5 GLS  OD1 11 AMIS  CB 2.7


atom1 atom2 lower limit distance
2 ILE  HN 2 ILE  HA 2.80
2 ILE  HN 2 ILE  HB 2.80
2 ILE  HN 2 ILE  QG2 3.80
2 ILE  HN 2 ILE  QD1 3.80
2 ILE  HN 3 TRP  HN 3.50
2 ILE  HA 3 TRP  HN 1.80
2 ILE  HA 3 TRP  HD1 4.80
2 ILE  HB 3 TRP  HN 2.80
2 ILE  QG1 3 TRP  HN 3.80
2 ILE  QD1 3 TRP  HN 3.80
2 ILE  QD1 3 TRP  HD1 4.50
3 TRP  HN 3 TRP  HA 2.80
3 TRP  HN 3 TRP  QB 2.80
3 TRP  HN 4 GLY  HN 3.00
3 TRP  HA 4 GLY  HN 2.20
3 TRP  QB 4 GLY  HN 2.80
3 TRP  HD1 4 GLY  HN 3.80
4 GLY  HN 4 GLY  QA 1.80
4 GLY  QA 5 GLS  HN 3.20
5 GLS  HN 5 GLS  HA 2.80
5 GLS  HN 5 GLS  QG 2.80
5 GLS  HN 5 GLS  QB 2.80
5 GLS  HA 6 SER  HN 1.80
5 GLS  QG 6 SER  HN 3.80
5 GLS  QB 6 SER  HN 3.80
5 GLS  QB 7 GLY  HN 4.50
5 GLS  QG 7 GLY  HN 4.50
5 GLS  QB 11 AMIS HG 3.80
5 GLS  QG 11 AMIS HG 2.50
6 SER  HA 7 GLY  HN 1.80
6 SER  QB 7 GLY  HN 3.80
7 GLY  HN 7 GLY  QA 1.80
7 GLY  HN 8 LYS  HN 2.80
7 GLY  QA 8 LYS  HN 2.80
9 LEU  HA 9 LEU  HG 2.80
9 LEU  HA 9 LEU  QD1 3.80
9 LEU  HA 9 LEU  QD2 3.80
9 LEU  HA 10 ILE  HN 2.20
9 LEU  QB 10 ILE  HN 3.80
9 LEU  HG 10 ILE  HN 3.80
10 ILE  HN 10 ILE  HA 2.80
10 ILE  HN 10 ILE  HB 2.80
10 ILE  HN 10 ILE  QG2 3.20
10 ILE  HN 10 ILE  QD1 3.80
10 ILE  HN 11 AMIS HN 2.80
10 ILE  HA 11 AMIS HN 2.50
10 ILE  HB 11 AMIS HN 3.50
10 ILE  QG2 11 AMIS HN 4.80
10 ILE  QD1 11 AMIS HN 3.80
10 ILE  QD1 11 AMIS HG 5.50
10 ILE  QD1 12 THR  HN 5.50
11 AMIS HN 11 AMIS HA 2.80
11 AMIS HN 11 AMIS QB 2.95
11 AMIS HN 12 THR  HN 2.80
11 AMIS HA 12 THR  HN 2.80
11 AMIS QB 12 THR  HN 3.29
12 THR  HN 13 THR  HN 2.80
12 THR  HA 13 THR  HN 2.80
13 THR  HN 13 THR  HA 2.80
13 THR  HN 13 THR  HB 2.80
13 THR  HN 13 THR  QG2 3.80
14 ALA  HN 14 ALA  QB 1.80
5 GLS  QG 11 AMIS QB 3.80
5 GLS  QG 11 AMIS HA 3.80
5 GLS  QG 6 SER  HA 3.80
5 GLS  QG 6 SER  HA 3.80
5 GLS  CD 11 AMIS  NG 1.3
5 GLS  OD1 11 AMIS  HG 3.1
5 GLS  CG 11 AMIS  NG 2.3
5 GLS  OD1 11 AMIS  NG 2.2
5 GLS  CD 11 AMIS  CB 2.4
5 GLS  CD 11 AMIS  HG 2.0
5 GLS  CG 11 AMIS  HG 2.4
5 GLS  OD1 11 AMIS  CB 2.7

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   1          1H1       ACE   1   8.974   0.191  -2.988
    2   2H    ACE   1          2H1       ACE   1   9.693   1.563  -2.107
    3   3H    ACE   1          3H1       ACE   1   9.497  -0.001  -1.287
    4    H    ILE   2           H        ILE   2   7.336  -0.721  -0.854
    5    HA   ILE   2           HA       ILE   2   5.036   1.164  -1.182
    6    HB   ILE   2           HB       ILE   2   3.635  -0.605   0.010
    7   1HG1  ILE   2          1HG1      ILE   2   4.439  -3.024  -0.327
    8   2HG1  ILE   2          2HG1      ILE   2   6.080  -2.435  -0.432
    9   1HG2  ILE   2          1HG2      ILE   2   4.870  -1.333  -2.703
   10   2HG2  ILE   2          2HG2      ILE   2   3.307  -1.903  -2.061
   11   3HG2  ILE   2          3HG2      ILE   2   3.539  -0.187  -2.413
   12   1HD1  ILE   2          1HD1      ILE   2   4.221  -2.009   2.019
   13   2HD1  ILE   2          2HD1      ILE   2   5.380  -3.347   1.846
   14   3HD1  ILE   2          3HD1      ILE   2   5.978  -1.685   1.959
   15    H    TRP   3           H        TRP   3   4.061   2.290   0.294
   16    HA   TRP   3           HA       TRP   3   5.155   2.389   3.151
   17   1HB   TRP   3          1HB       TRP   3   4.737   4.934   1.501
   18   2HB   TRP   3          2HB       TRP   3   5.238   4.828   3.175
   19    HD1  TRP   3           HD       TRP   3   7.689   2.984   3.330
   20    HE1  TRP   3           1HE      TRP   3   9.939   3.196   1.963
   21    HE3  TRP   3           3HE      TRP   3   5.798   5.859  -0.434
   22    HZ2  TRP   3           2HZ      TRP   3  10.600   4.451  -0.513
   23    HZ3  TRP   3           3HZ      TRP   3   7.266   6.461  -2.326
   24    HH2  TRP   3           HH       TRP   3   9.629   5.775  -2.365
   25    H    GLY   4           H        GLY   4   3.445   1.920   4.302
   26   1HA   GLY   4          1HA       GLY   4   1.303   2.485   5.420
   27   2HA   GLY   4          2HA       GLY   4   0.826   3.452   4.052
   28    H    GLU   5           H        GLU   5   1.515  -0.057   4.842
   29    HA   GLU   5           HA       GLU   5  -1.054  -0.827   3.378
   30   1HB   GLU   5          1HB       GLU   5   0.832  -0.956   1.793
   31   2HB   GLU   5          2HB       GLU   5   1.741  -2.019   2.862
   32   1HG   GLU   5          1HG       GLU   5   0.207  -3.879   2.500
   33   2HG   GLU   5          2HG       GLU   5  -1.027  -2.829   1.807
   34    H    SER   6           H        SER   6  -1.970  -1.124   5.368
   35    HA   SER   6           HA       SER   6  -1.344  -3.749   6.738
   36   1HB   SER   6          1HB       SER   6   0.042  -2.079   8.010
   37   2HB   SER   6          2HB       SER   6  -1.403  -1.124   8.368
   38    HG   SER   6           HG       SER   6  -0.878  -2.584  10.023
   39    H    GLY   7           H        GLY   7  -3.251  -4.497   5.995
   40   1HA   GLY   7          1HA       GLY   7  -5.576  -5.066   6.810
   41   2HA   GLY   7          2HA       GLY   7  -5.842  -3.405   7.284
   42    H    LYS   8           H        LYS   8  -5.662  -1.805   5.375
   43    HA   LYS   8           HA       LYS   8  -7.660  -2.578   3.328
   44   1HB   LYS   8          1HB       LYS   8  -7.472  -0.287   4.414
   45   2HB   LYS   8          2HB       LYS   8  -5.977   0.000   3.531
   46   1HG   LYS   8          1HG       LYS   8  -7.295  -0.252   1.337
   47   2HG   LYS   8          2HG       LYS   8  -8.767  -0.486   2.280
   48   1HD   LYS   8          1HD       LYS   8  -8.473   1.807   3.313
   49   2HD   LYS   8          2HD       LYS   8  -6.971   2.028   2.409
   50   1HE   LYS   8          1HE       LYS   8  -8.258   1.827   0.217
   51   2HE   LYS   8          2HE       LYS   8  -9.764   1.620   1.122
   52   1HZ   LYS   8          1HZ       LYS   8  -9.436   3.944   0.465
   53   2HZ   LYS   8          2HZ       LYS   8  -9.401   3.842   2.111
   54   3HZ   LYS   8          3HZ       LYS   8  -7.998   4.033   1.268
   55    H    LEU   9           H        LEU   9  -7.328  -3.266   1.295
   56    HA   LEU   9           HA       LEU   9  -4.575  -3.918   0.359
   57   1HB   LEU   9          1HB       LEU   9  -6.653  -5.419   0.216
   58   2HB   LEU   9          2HB       LEU   9  -7.251  -4.419  -1.086
   59    HG   LEU   9           HG       LEU   9  -4.680  -6.158  -1.123
   60   1HD1  LEU   9          1HD1      LEU   9  -6.794  -7.476  -1.067
   61   2HD1  LEU   9          2HD1      LEU   9  -7.407  -6.596  -2.489
   62   3HD1  LEU   9          3HD1      LEU   9  -5.973  -7.643  -2.629
   63   1HD2  LEU   9          1HD2      LEU   9  -4.648  -5.785  -3.621
   64   2HD2  LEU   9          2HD2      LEU   9  -5.931  -4.561  -3.462
   65   3HD2  LEU   9          3HD2      LEU   9  -4.326  -4.290  -2.739
   66    H    ILE  10           H        ILE  10  -3.715  -1.889   0.097
   67    HA   ILE  10           HA       ILE  10  -4.123  -0.622  -2.628
   68    HB   ILE  10           HB       ILE  10  -3.732   1.680  -1.529
   69   1HG1  ILE  10          1HG1      ILE  10  -5.040   2.109   0.618
   70   2HG1  ILE  10          2HG1      ILE  10  -4.991   0.394   0.966
   71   1HG2  ILE  10          1HG2      ILE  10  -6.138   2.171  -1.490
   72   2HG2  ILE  10          2HG2      ILE  10  -5.781   1.025  -2.791
   73   3HG2  ILE  10          3HG2      ILE  10  -6.531   0.447  -1.284
   74   1HD1  ILE  10          1HD1      ILE  10  -3.260   1.737   2.213
   75   2HD1  ILE  10          2HD1      ILE  10  -2.480   0.514   1.191
   76   3HD1  ILE  10          3HD1      ILE  10  -2.505   2.225   0.681
   77   1HN   DNP  11          H         DNP  11  -2.343  -2.319  -2.610
   78    HA   DNP  11           HA       DNP  11   0.355  -1.179  -1.708
   79   1HB   DNP  11          1HB       DNP  11  -0.428  -4.015  -2.560
   80   2HB   DNP  11          2HB       DNP  11   1.193  -3.515  -2.135
   81   3HG   DNP  11          HG        DNP  11  -1.181  -3.527  -0.202
   82    H    THR  12           H        THR  12  -0.458   0.372  -3.737
   83    HA   THR  12           HA       THR  12   1.342  -0.466  -6.100
   84    HB   THR  12           HB       THR  12  -1.237   1.190  -6.208
   85    HG1  THR  12           1HG      THR  12  -1.393  -1.109  -5.854
   86   1HG2  THR  12          1HG2      THR  12   0.577   0.140  -8.489
   87   2HG2  THR  12          2HG2      THR  12  -0.997   0.945  -8.691
   88   3HG2  THR  12          3HG2      THR  12   0.382   1.852  -8.036
   89    H    THR  13           H        THR  13   2.954   0.579  -4.344
   90    HA   THR  13           HA       THR  13   3.244   3.537  -4.995
   91    HB   THR  13           HB       THR  13   3.324   2.289  -2.171
   92    HG1  THR  13           1HG      THR  13   1.304   2.887  -3.247
   93   1HG2  THR  13          1HG2      THR  13   3.717   4.599  -1.312
   94   2HG2  THR  13          2HG2      THR  13   5.090   4.069  -2.305
   95   3HG2  THR  13          3HG2      THR  13   3.900   5.218  -2.973
   96    H    ALA  14           H        ALA  14   5.204   3.907  -5.708
   97    HA   ALA  14           HA       ALA  14   7.455   1.853  -5.340
   98   1HB   ALA  14          1HB       ALA  14   6.775   2.296  -7.704
   99   2HB   ALA  14          2HB       ALA  14   7.111   4.035  -7.505
  100   3HB   ALA  14          3HB       ALA  14   8.434   2.848  -7.403
  101    HXT  ALA  14           HC       ALA  14   9.538   3.890  -3.619
  Start of MODEL    2
    1   1H    ACE   1          1H1       ACE   1   7.530  -0.143  -2.614
    2   2H    ACE   1          2H1       ACE   1   6.551   1.065  -3.476
    3   3H    ACE   1          3H1       ACE   1   7.425   1.535  -1.997
    4    H    ILE   2           H        ILE   2   6.821  -0.736  -0.461
    5    HA   ILE   2           HA       ILE   2   3.784  -0.846  -0.216
    6    HB   ILE   2           HB       ILE   2   4.008  -2.626   1.383
    7   1HG1  ILE   2          1HG1      ILE   2   6.581  -3.825   1.021
    8   2HG1  ILE   2          2HG1      ILE   2   6.965  -2.152   1.325
    9   1HG2  ILE   2          1HG2      ILE   2   5.344  -3.316  -1.282
   10   2HG2  ILE   2          2HG2      ILE   2   4.537  -4.454  -0.173
   11   3HG2  ILE   2          3HG2      ILE   2   3.601  -3.175  -0.951
   12   1HD1  ILE   2          1HD1      ILE   2   6.902  -3.440   3.449
   13   2HD1  ILE   2          2HD1      ILE   2   5.580  -2.251   3.484
   14   3HD1  ILE   2          3HD1      ILE   2   5.227  -3.962   3.139
   15    H    TRP   3           H        TRP   3   2.981   0.768   0.870
   16    HA   TRP   3           HA       TRP   3   4.226   1.662   3.523
   17   1HB   TRP   3          1HB       TRP   3   3.141   3.681   1.499
   18   2HB   TRP   3          2HB       TRP   3   3.774   4.013   3.098
   19    HD1  TRP   3           HD       TRP   3   6.604   2.547   3.114
   20    HE1  TRP   3           1HE      TRP   3   8.620   3.236   1.551
   21    HE3  TRP   3           3HE      TRP   3   3.804   4.965  -0.408
   22    HZ2  TRP   3           2HZ      TRP   3   8.774   4.657  -0.918
   23    HZ3  TRP   3           3HZ      TRP   3   4.951   5.991  -2.342
   24    HH2  TRP   3           HH       TRP   3   7.391   5.829  -2.601
   25    H    GLY   4           H        GLY   4   2.713   1.010   4.879
   26   1HA   GLY   4          1HA       GLY   4   0.591   0.902   6.046
   27   2HA   GLY   4          2HA       GLY   4  -0.053   2.045   4.896
   28    H    GLU   5           H        GLU   5   1.019  -1.444   4.830
   29    HA   GLU   5           HA       GLU   5  -1.481  -2.098   3.144
   30   1HB   GLU   5          1HB       GLU   5   0.653  -2.255   1.941
   31   2HB   GLU   5          2HB       GLU   5   1.275  -3.446   3.081
   32   1HG   GLU   5          1HG       GLU   5  -0.265  -5.157   2.308
   33   2HG   GLU   5          2HG       GLU   5  -1.308  -3.990   1.505
   34    H    SER   6           H        SER   6  -2.510  -2.068   5.204
   35    HA   SER   6           HA       SER   6  -2.854  -4.837   6.328
   36   1HB   SER   6          1HB       SER   6  -1.942  -2.540   8.190
   37   2HB   SER   6          2HB       SER   6  -2.725  -4.017   8.759
   38    HG   SER   6           HG       SER   6  -0.452  -4.097   7.081
   39    H    GLY   7           H        GLY   7  -4.769  -4.562   5.224
   40   1HA   GLY   7          1HA       GLY   7  -7.253  -4.318   5.853
   41   2HA   GLY   7          2HA       GLY   7  -6.912  -2.741   6.547
   42    H    LYS   8           H        LYS   8  -5.840  -1.166   4.950
   43    HA   LYS   8           HA       LYS   8  -7.510  -0.990   2.462
   44   1HB   LYS   8          1HB       LYS   8  -6.990   1.009   3.941
   45   2HB   LYS   8          2HB       LYS   8  -5.296   0.904   3.477
   46   1HG   LYS   8          1HG       LYS   8  -6.024   1.247   1.022
   47   2HG   LYS   8          2HG       LYS   8  -7.684   1.439   1.583
   48   1HD   LYS   8          1HD       LYS   8  -6.972   3.421   3.000
   49   2HD   LYS   8          2HD       LYS   8  -5.302   3.206   2.459
   50   1HE   LYS   8          1HE       LYS   8  -6.029   3.609   0.049
   51   2HE   LYS   8          2HE       LYS   8  -7.697   3.838   0.592
   52   1HZ   LYS   8          1HZ       LYS   8  -6.927   5.734   1.954
   53   2HZ   LYS   8          2HZ       LYS   8  -5.374   5.520   1.449
   54   3HZ   LYS   8          3HZ       LYS   8  -6.538   5.970   0.369
   55    H    LEU   9           H        LEU   9  -6.883  -1.997   0.655
   56    HA   LEU   9           HA       LEU   9  -4.117  -3.047   0.306
   57   1HB   LEU   9          1HB       LEU   9  -6.312  -4.282  -0.189
   58   2HB   LEU   9          2HB       LEU   9  -6.499  -3.309  -1.628
   59    HG   LEU   9           HG       LEU   9  -4.234  -5.355  -1.058
   60   1HD1  LEU   9          1HD1      LEU   9  -6.477  -6.387  -1.386
   61   2HD1  LEU   9          2HD1      LEU   9  -6.666  -5.539  -2.940
   62   3HD1  LEU   9          3HD1      LEU   9  -5.392  -6.766  -2.734
   63   1HD2  LEU   9          1HD2      LEU   9  -3.652  -5.167  -3.510
   64   2HD2  LEU   9          2HD2      LEU   9  -4.757  -3.781  -3.673
   65   3HD2  LEU   9          3HD2      LEU   9  -3.306  -3.667  -2.645
   66    H    ILE  10           H        ILE  10  -2.941  -1.160   0.133
   67    HA   ILE  10           HA       ILE  10  -2.710  -0.049  -2.698
   68    HB   ILE  10           HB       ILE  10  -2.018   2.178  -1.691
   69   1HG1  ILE  10          1HG1      ILE  10  -3.350   2.975   0.340
   70   2HG1  ILE  10          2HG1      ILE  10  -3.629   1.302   0.783
   71   1HG2  ILE  10          1HG2      ILE  10  -4.298   3.096  -1.842
   72   2HG2  ILE  10          2HG2      ILE  10  -4.074   1.825  -3.054
   73   3HG2  ILE  10          3HG2      ILE  10  -5.007   1.483  -1.578
   74   1HD1  ILE  10          1HD1      ILE  10  -1.729   2.410   2.040
   75   2HD1  ILE  10          2HD1      ILE  10  -1.165   0.981   1.155
   76   3HD1  ILE  10          3HD1      ILE  10  -0.833   2.614   0.517
   77   1HN   DNP  11          H         DNP  11  -1.412  -2.112  -2.320
   78    HA   DNP  11           HA       DNP  11   1.247  -1.771  -1.057
   79   1HB   DNP  11          1HB       DNP  11   0.176  -4.063  -2.805
   80   2HB   DNP  11          2HB       DNP  11   1.703  -4.106  -1.953
   81   3HG   DNP  11          HG        DNP  11  -1.020  -3.852  -0.559
   82    H    THR  12           H        THR  12   0.234  -1.120  -4.328
   83    HA   THR  12           HA       THR  12   3.163  -1.031  -5.304
   84    HB   THR  12           HB       THR  12   0.605  -1.066  -6.981
   85    HG1  THR  12           1HG      THR  12   1.234  -3.006  -5.873
   86   1HG2  THR  12          1HG2      THR  12   3.576  -1.244  -7.837
   87   2HG2  THR  12          2HG2      THR  12   2.166  -1.467  -8.899
   88   3HG2  THR  12          3HG2      THR  12   2.487   0.124  -8.180
   89    H    THR  13           H        THR  13   3.152   0.988  -3.691
   90    HA   THR  13           HA       THR  13   1.979   3.465  -5.056
   91    HB   THR  13           HB       THR  13   2.658   3.134  -2.068
   92    HG1  THR  13           1HG      THR  13   0.480   2.938  -1.815
   93   1HG2  THR  13          1HG2      THR  13   1.272   5.178  -1.776
   94   2HG2  THR  13          2HG2      THR  13   2.638   5.542  -2.851
   95   3HG2  THR  13          3HG2      THR  13   1.011   5.303  -3.534
   96    H    ALA  14           H        ALA  14   3.433   4.706  -5.975
   97    HA   ALA  14           HA       ALA  14   6.335   4.830  -4.943
   98   1HB   ALA  14          1HB       ALA  14   5.429   4.829  -7.902
   99   2HB   ALA  14          2HB       ALA  14   7.096   5.024  -7.308
  100   3HB   ALA  14          3HB       ALA  14   6.242   3.490  -7.053
  101    HXT  ALA  14           HC       ALA  14   5.988   8.176  -4.657
  Start of MODEL    3
    1   1H    ACE   1          1H1       ACE   1   9.087  -1.092  -3.822
    2   2H    ACE   1          2H1       ACE   1   9.515  -1.305  -2.109
    3   3H    ACE   1          3H1       ACE   1   8.981  -2.710  -3.084
    4    H    ILE   2           H        ILE   2   7.632  -2.568  -0.945
    5    HA   ILE   2           HA       ILE   2   4.892  -1.624  -1.733
    6    HB   ILE   2           HB       ILE   2   4.077  -2.829   0.373
    7   1HG1  ILE   2          1HG1      ILE   2   5.385  -4.880   1.037
    8   2HG1  ILE   2          2HG1      ILE   2   6.834  -4.196   0.330
    9   1HG2  ILE   2          1HG2      ILE   2   5.302  -4.488  -1.902
   10   2HG2  ILE   2          2HG2      ILE   2   3.966  -4.981  -0.831
   11   3HG2  ILE   2          3HG2      ILE   2   3.743  -3.632  -1.952
   12   1HD1  ILE   2          1HD1      ILE   2   5.250  -2.847   2.631
   13   2HD1  ILE   2          2HD1      ILE   2   6.578  -4.002   2.883
   14   3HD1  ILE   2          3HD1      ILE   2   6.911  -2.456   2.093
   15    H    TRP   3           H        TRP   3   4.117   0.235  -1.272
   16    HA   TRP   3           HA       TRP   3   4.892   1.683   1.303
   17   1HB   TRP   3          1HB       TRP   3   4.965   3.080  -1.417
   18   2HB   TRP   3          2HB       TRP   3   5.246   3.818   0.144
   19    HD1  TRP   3           HD       TRP   3   7.429   2.116   1.535
   20    HE1  TRP   3           1HE      TRP   3   9.863   1.655   0.616
   21    HE3  TRP   3           3HE      TRP   3   6.360   2.988  -3.374
   22    HZ2  TRP   3           2HZ      TRP   3  10.977   1.640  -2.009
   23    HZ3  TRP   3           3HZ      TRP   3   8.120   2.641  -5.057
   24    HH2  TRP   3           HH       TRP   3  10.397   1.977  -4.391
   25    H    GLY   4           H        GLY   4   3.021   1.955   2.253
   26   1HA   GLY   4          1HA       GLY   4   0.964   3.541   2.313
   27   2HA   GLY   4          2HA       GLY   4   0.537   2.978   0.723
   28    H    GLU   5           H        GLU   5   1.232   1.477   3.992
   29    HA   GLU   5           HA       GLU   5  -1.181  -0.352   3.521
   30   1HB   GLU   5          1HB       GLU   5   1.586  -0.921   4.640
   31   2HB   GLU   5          2HB       GLU   5   0.297  -1.540   5.614
   32   1HG   GLU   5          1HG       GLU   5   0.584  -3.325   4.299
   33   2HG   GLU   5          2HG       GLU   5  -0.764  -2.582   3.485
   34    H    SER   6           H        SER   6  -2.864   0.271   4.583
   35    HA   SER   6           HA       SER   6  -2.837   0.475   7.505
   36   1HB   SER   6          1HB       SER   6  -3.428   3.109   5.979
   37   2HB   SER   6          2HB       SER   6  -4.008   2.821   7.621
   38    HG   SER   6           HG       SER   6  -1.292   2.453   6.960
   39    H    GLY   7           H        GLY   7  -4.211  -1.272   7.186
   40   1HA   GLY   7          1HA       GLY   7  -6.516  -2.064   7.502
   41   2HA   GLY   7          2HA       GLY   7  -7.161  -0.576   6.843
   42    H    LYS   8           H        LYS   8  -6.733  -0.253   4.490
   43    HA   LYS   8           HA       LYS   8  -7.574  -2.694   2.934
   44   1HB   LYS   8          1HB       LYS   8  -8.670  -0.425   2.642
   45   2HB   LYS   8          2HB       LYS   8  -7.164   0.223   2.004
   46   1HG   LYS   8          1HG       LYS   8  -7.301  -1.460   0.081
   47   2HG   LYS   8          2HG       LYS   8  -8.816  -2.071   0.749
   48   1HD   LYS   8          1HD       LYS   8  -9.857   0.246   0.465
   49   2HD   LYS   8          2HD       LYS   8  -8.323   0.844  -0.143
   50   1HE   LYS   8          1HE       LYS   8  -9.682   0.480  -2.079
   51   2HE   LYS   8          2HE       LYS   8  -8.455  -0.782  -2.108
   52   1HZ   LYS   8          1HZ       LYS   8 -11.271  -1.137  -1.142
   53   2HZ   LYS   8          2HZ       LYS   8 -10.677  -1.675  -2.584
   54   3HZ   LYS   8          3HZ       LYS   8 -10.135  -2.331  -1.171
   55    H    LEU   9           H        LEU   9  -6.253  -3.838   1.619
   56    HA   LEU   9           HA       LEU   9  -3.319  -3.307   1.645
   57   1HB   LEU   9          1HB       LEU   9  -4.370  -5.610   1.968
   58   2HB   LEU   9          2HB       LEU   9  -4.937  -5.558   0.327
   59    HG   LEU   9           HG       LEU   9  -2.166  -5.165  -0.070
   60   1HD1  LEU   9          1HD1      LEU   9  -1.618  -5.587   2.370
   61   2HD1  LEU   9          2HD1      LEU   9  -2.395  -7.187   2.266
   62   3HD1  LEU   9          3HD1      LEU   9  -0.942  -6.841   1.314
   63   1HD2  LEU   9          1HD2      LEU   9  -3.606  -6.739  -1.350
   64   2HD2  LEU   9          2HD2      LEU   9  -2.107  -7.529  -0.826
   65   3HD2  LEU   9          3HD2      LEU   9  -3.636  -7.872   0.024
   66    H    ILE  10           H        ILE  10  -3.331  -1.353   0.536
   67    HA   ILE  10           HA       ILE  10  -2.981  -1.619  -2.482
   68    HB   ILE  10           HB       ILE  10  -3.854   0.788  -2.685
   69   1HG1  ILE  10          1HG1      ILE  10  -5.936   1.323  -1.294
   70   2HG1  ILE  10          2HG1      ILE  10  -5.404   0.163  -0.098
   71   1HG2  ILE  10          1HG2      ILE  10  -6.127   0.006  -3.249
   72   2HG2  ILE  10          2HG2      ILE  10  -4.925  -1.205  -3.718
   73   3HG2  ILE  10          3HG2      ILE  10  -5.907  -1.456  -2.255
   74   1HD1  ILE  10          1HD1      ILE  10  -4.871   2.556   0.489
   75   2HD1  ILE  10          2HD1      ILE  10  -3.379   1.599   0.380
   76   3HD1  ILE  10          3HD1      ILE  10  -3.839   2.701  -0.949
   77   1HN   DNP  11          H         DNP  11  -0.930  -2.132  -1.229
   78    HA   DNP  11           HA       DNP  11   0.710   0.280  -0.440
   79   1HB   DNP  11          1HB       DNP  11   1.465  -2.687  -0.390
   80   2HB   DNP  11          2HB       DNP  11   2.398  -1.335   0.249
   81   3HG   DNP  11          HG        DNP  11  -0.245  -1.330   1.530
   82    H    THR  12           H        THR  12   0.415   0.985  -2.957
   83    HA   THR  12           HA       THR  12   2.633  -0.209  -4.652
   84    HB   THR  12           HB       THR  12   0.394   1.744  -5.412
   85    HG1  THR  12           1HG      THR  12  -0.141  -0.449  -4.839
   86   1HG2  THR  12          1HG2      THR  12   2.386   0.202  -7.212
   87   2HG2  THR  12          2HG2      THR  12   0.988   1.150  -7.774
   88   3HG2  THR  12          3HG2      THR  12   2.354   1.970  -6.988
   89    H    THR  13           H        THR  13   1.662   3.243  -4.472
   90    HA   THR  13           HA       THR  13   4.397   3.975  -3.362
   91    HB   THR  13           HB       THR  13   3.317   5.099  -6.013
   92    HG1  THR  13           1HG      THR  13   4.357   2.974  -5.898
   93   1HG2  THR  13          1HG2      THR  13   5.511   6.305  -6.154
   94   2HG2  THR  13          2HG2      THR  13   4.580   6.881  -4.753
   95   3HG2  THR  13          3HG2      THR  13   5.945   5.755  -4.514
   96    H    ALA  14           H        ALA  14   3.908   5.071  -1.625
   97    HA   ALA  14           HA       ALA  14   1.354   6.675  -1.352
   98   1HB   ALA  14          1HB       ALA  14   1.995   6.828   1.056
   99   2HB   ALA  14          2HB       ALA  14   2.003   5.148   0.493
  100   3HB   ALA  14          3HB       ALA  14   3.543   6.011   0.726
  101    HXT  ALA  14           HC       ALA  14   2.628   9.763  -1.949
  Start of MODEL    4
    1   1H    ACE   1          1H1       ACE   1   8.819  -3.112  -3.302
    2   2H    ACE   1          2H1       ACE   1   9.039  -1.470  -3.956
    3   3H    ACE   1          3H1       ACE   1   9.450  -1.801  -2.257
    4    H    ILE   2           H        ILE   2   7.482  -2.986  -1.154
    5    HA   ILE   2           HA       ILE   2   4.818  -1.802  -1.883
    6    HB   ILE   2           HB       ILE   2   3.909  -3.070   0.144
    7   1HG1  ILE   2          1HG1      ILE   2   5.059  -5.252   0.680
    8   2HG1  ILE   2          2HG1      ILE   2   6.557  -4.636   0.016
    9   1HG2  ILE   2          1HG2      ILE   2   5.013  -4.674  -2.230
   10   2HG2  ILE   2          2HG2      ILE   2   3.641  -5.130  -1.189
   11   3HG2  ILE   2          3HG2      ILE   2   3.523  -3.701  -2.223
   12   1HD1  ILE   2          1HD1      ILE   2   5.066  -3.315   2.396
   13   2HD1  ILE   2          2HD1      ILE   2   6.306  -4.578   2.576
   14   3HD1  ILE   2          3HD1      ILE   2   6.753  -3.015   1.882
   15    H    TRP   3           H        TRP   3   4.160   0.065  -1.291
   16    HA   TRP   3           HA       TRP   3   5.052   1.297   1.356
   17   1HB   TRP   3          1HB       TRP   3   5.193   2.852  -1.276
   18   2HB   TRP   3          2HB       TRP   3   5.534   3.473   0.322
   19    HD1  TRP   3           HD       TRP   3   7.615   1.559   1.582
   20    HE1  TRP   3           1HE      TRP   3  10.004   0.991   0.607
   21    HE3  TRP   3           3HE      TRP   3   6.552   2.759  -3.256
   22    HZ2  TRP   3           2HZ      TRP   3  11.086   1.045  -2.031
   23    HZ3  TRP   3           3HZ      TRP   3   8.266   2.388  -4.981
   24    HH2  TRP   3           HH       TRP   3  10.502   1.543  -4.384
   25    H    GLY   4           H        GLY   4   3.214   1.648   2.346
   26   1HA   GLY   4          1HA       GLY   4   1.260   3.351   2.512
   27   2HA   GLY   4          2HA       GLY   4   0.788   2.900   0.900
   28    H    GLU   5           H        GLU   5   1.407   1.165   4.063
   29    HA   GLU   5           HA       GLU   5  -1.137  -0.455   3.512
   30   1HB   GLU   5          1HB       GLU   5   1.597  -1.300   4.538
   31   2HB   GLU   5          2HB       GLU   5   0.275  -1.896   5.483
   32   1HG   GLU   5          1HG       GLU   5   0.413  -3.594   4.039
   33   2HG   GLU   5          2HG       GLU   5  -0.880  -2.695   3.297
   34    H    SER   6           H        SER   6  -2.752   0.204   4.648
   35    HA   SER   6           HA       SER   6  -2.671   0.196   7.575
   36   1HB   SER   6          1HB       SER   6  -3.090   2.970   6.252
   37   2HB   SER   6          2HB       SER   6  -3.669   2.605   7.879
   38    HG   SER   6           HG       SER   6  -0.995   2.098   7.143
   39    H    GLY   7           H        GLY   7  -4.170  -1.421   7.159
   40   1HA   GLY   7          1HA       GLY   7  -6.524  -2.066   7.460
   41   2HA   GLY   7          2HA       GLY   7  -7.067  -0.495   6.912
   42    H    LYS   8           H        LYS   8  -6.645  -0.044   4.580
   43    HA   LYS   8           HA       LYS   8  -7.660  -2.314   2.874
   44   1HB   LYS   8          1HB       LYS   8  -8.613   0.034   2.753
   45   2HB   LYS   8          2HB       LYS   8  -7.075   0.628   2.137
   46   1HG   LYS   8          1HG       LYS   8  -7.339  -0.911   0.109
   47   2HG   LYS   8          2HG       LYS   8  -8.883  -1.468   0.756
   48   1HD   LYS   8          1HD       LYS   8  -9.774   0.926   0.642
   49   2HD   LYS   8          2HD       LYS   8  -8.211   1.463   0.050
   50   1HE   LYS   8          1HE       LYS   8  -9.613   1.315  -1.884
   51   2HE   LYS   8          2HE       LYS   8  -8.472  -0.019  -2.014
   52   1HZ   LYS   8          1HZ       LYS   8 -11.294  -0.253  -1.029
   53   2HZ   LYS   8          2HZ       LYS   8 -10.753  -0.733  -2.512
   54   3HZ   LYS   8          3HZ       LYS   8 -10.240  -1.514  -1.152
   55    H    LEU   9           H        LEU   9  -6.416  -3.460   1.492
   56    HA   LEU   9           HA       LEU   9  -3.458  -3.093   1.503
   57   1HB   LEU   9          1HB       LEU   9  -4.628  -5.350   1.719
   58   2HB   LEU   9          2HB       LEU   9  -5.211  -5.180   0.092
   59    HG   LEU   9           HG       LEU   9  -2.429  -4.915  -0.327
   60   1HD1  LEU   9          1HD1      LEU   9  -1.871  -5.492   2.080
   61   2HD1  LEU   9          2HD1      LEU   9  -2.734  -7.041   1.906
   62   3HD1  LEU   9          3HD1      LEU   9  -1.277  -6.723   0.950
   63   1HD2  LEU   9          1HD2      LEU   9  -3.967  -6.342  -1.663
   64   2HD2  LEU   9          2HD2      LEU   9  -2.506  -7.236  -1.203
   65   3HD2  LEU   9          3HD2      LEU   9  -4.039  -7.542  -0.348
   66    H    ILE  10           H        ILE  10  -3.358  -1.093   0.500
   67    HA   ILE  10           HA       ILE  10  -3.074  -1.210  -2.536
   68    HB   ILE  10           HB       ILE  10  -3.787   1.256  -2.587
   69   1HG1  ILE  10          1HG1      ILE  10  -5.806   1.847  -1.129
   70   2HG1  ILE  10          2HG1      ILE  10  -5.335   0.590  -0.009
   71   1HG2  ILE  10          1HG2      ILE  10  -6.117   0.659  -3.149
   72   2HG2  ILE  10          2HG2      ILE  10  -5.005  -0.600  -3.708
   73   3HG2  ILE  10          3HG2      ILE  10  -5.978  -0.869  -2.243
   74   1HD1  ILE  10          1HD1      ILE  10  -4.634   2.906   0.697
   75   2HD1  ILE  10          2HD1      ILE  10  -3.212   1.859   0.510
   76   3HD1  ILE  10          3HD1      ILE  10  -3.614   3.061  -0.750
   77   1HN   DNP  11          H         DNP  11  -1.046  -1.932  -1.354
   78    HA   DNP  11           HA       DNP  11   0.764   0.316  -0.461
   79   1HB   DNP  11          1HB       DNP  11   1.320  -2.694  -0.594
   80   2HB   DNP  11          2HB       DNP  11   2.343  -1.448   0.118
   81   3HG   DNP  11          HG        DNP  11  -0.277  -1.343   1.431
   82    H    THR  12           H        THR  12   0.440   1.133  -2.963
   83    HA   THR  12           HA       THR  12   2.577  -0.064  -4.734
   84    HB   THR  12           HB       THR  12   0.510   2.120  -5.335
   85    HG1  THR  12           1HG      THR  12  -0.390   0.380  -6.527
   86   1HG2  THR  12          1HG2      THR  12   2.332   0.513  -7.256
   87   2HG2  THR  12          2HG2      THR  12   1.032   1.631  -7.738
   88   3HG2  THR  12          3HG2      THR  12   2.477   2.257  -6.919
   89    H    THR  13           H        THR  13   1.928   3.443  -4.412
   90    HA   THR  13           HA       THR  13   4.666   3.882  -3.162
   91    HB   THR  13           HB       THR  13   3.837   5.171  -5.827
   92    HG1  THR  13           1HG      THR  13   4.660   2.945  -5.717
   93   1HG2  THR  13          1HG2      THR  13   6.144   6.153  -5.819
   94   2HG2  THR  13          2HG2      THR  13   5.204   6.779  -4.446
   95   3HG2  THR  13          3HG2      THR  13   6.436   5.515  -4.181
   96    H    ALA  14           H        ALA  14   3.635   4.474  -1.327
   97    HA   ALA  14           HA       ALA  14   2.555   7.294  -1.230
   98   1HB   ALA  14          1HB       ALA  14   0.495   6.647   0.068
   99   2HB   ALA  14          2HB       ALA  14   0.454   5.971  -1.572
  100   3HB   ALA  14          3HB       ALA  14   0.850   4.922  -0.192
  101    HXT  ALA  14           HC       ALA  14   4.322   7.469   1.642
  Start of MODEL    5
    1   1H    ACE   1          1H1       ACE   1   4.098   1.197  10.252
    2   2H    ACE   1          2H1       ACE   1   4.990   1.346   8.716
    3   3H    ACE   1          3H1       ACE   1   3.467   2.240   8.939
    4    H    ILE   2           H        ILE   2   1.640   0.661   9.698
    5    HA   ILE   2           HA       ILE   2   1.702  -2.017   8.335
    6    HB   ILE   2           HB       ILE   2  -0.656  -2.342   9.223
    7   1HG1  ILE   2          1HG1      ILE   2  -1.216  -1.197  11.407
    8   2HG1  ILE   2          2HG1      ILE   2  -0.040   0.053  11.068
    9   1HG2  ILE   2          1HG2      ILE   2   1.628  -2.082  11.262
   10   2HG2  ILE   2          2HG2      ILE   2   0.180  -3.106  11.421
   11   3HG2  ILE   2          3HG2      ILE   2   1.363  -3.446  10.151
   12   1HD1  ILE   2          1HD1      ILE   2  -2.491   0.631  10.583
   13   2HD1  ILE   2          2HD1      ILE   2  -1.431   0.902   9.194
   14   3HD1  ILE   2          3HD1      ILE   2  -2.481  -0.544   9.247
   15    H    TRP   3           H        TRP   3   0.859  -2.520   6.509
   16    HA   TRP   3           HA       TRP   3  -0.914  -0.574   4.974
   17   1HB   TRP   3          1HB       TRP   3   1.613  -1.761   3.694
   18   2HB   TRP   3          2HB       TRP   3   0.431  -0.733   2.922
   19    HD1  TRP   3           HD       TRP   3   0.141   1.815   4.606
   20    HE1  TRP   3           1HE      TRP   3   2.080   3.477   5.285
   21    HE3  TRP   3           3HE      TRP   3   3.950  -1.525   4.066
   22    HZ2  TRP   3           2HZ      TRP   3   4.904   3.159   5.553
   23    HZ3  TRP   3           3HZ      TRP   3   6.251  -0.810   4.613
   24    HH2  TRP   3           HH       TRP   3   6.722   1.493   5.344
   25    H    GLY   4           H        GLY   4  -2.599  -1.771   4.466
   26   1HA   GLY   4          1HA       GLY   4  -2.704  -4.726   4.263
   27   2HA   GLY   4          2HA       GLY   4  -4.002  -3.615   3.906
   28    H    GLU   5           H        GLU   5  -1.086  -5.152   2.399
   29    HA   GLU   5           HA       GLU   5  -1.665  -4.043  -0.237
   30   1HB   GLU   5          1HB       GLU   5   0.513  -5.685   0.926
   31   2HB   GLU   5          2HB       GLU   5   0.026  -6.375  -0.586
   32   1HG   GLU   5          1HG       GLU   5   1.659  -4.907  -1.242
   33   2HG   GLU   5          2HG       GLU   5   0.192  -4.062  -1.685
   34    H    SER   6           H        SER   6  -3.416  -4.486  -1.251
   35    HA   SER   6           HA       SER   6  -3.895  -7.190  -2.367
   36   1HB   SER   6          1HB       SER   6  -5.139  -7.414  -0.168
   37   2HB   SER   6          2HB       SER   6  -6.124  -6.004  -0.565
   38    HG   SER   6           HG       SER   6  -5.941  -8.448  -2.013
   39    H    GLY   7           H        GLY   7  -3.531  -6.171  -4.292
   40   1HA   GLY   7          1HA       GLY   7  -4.770  -5.390  -6.340
   41   2HA   GLY   7          2HA       GLY   7  -5.758  -4.325  -5.372
   42    H    LYS   8           H        LYS   8  -4.048  -2.820  -3.931
   43    HA   LYS   8           HA       LYS   8  -2.977  -0.965  -5.907
   44   1HB   LYS   8          1HB       LYS   8  -2.270   0.473  -4.096
   45   2HB   LYS   8          2HB       LYS   8  -3.927  -0.057  -3.947
   46   1HG   LYS   8          1HG       LYS   8  -3.237  -1.689  -2.119
   47   2HG   LYS   8          2HG       LYS   8  -1.567  -1.136  -2.262
   48   1HD   LYS   8          1HD       LYS   8  -2.249   1.209  -1.629
   49   2HD   LYS   8          2HD       LYS   8  -3.937   0.734  -1.625
   50   1HE   LYS   8          1HE       LYS   8  -3.332   0.822   0.665
   51   2HE   LYS   8          2HE       LYS   8  -3.474  -0.896   0.299
   52   1HZ   LYS   8          1HZ       LYS   8  -1.459  -0.379   1.589
   53   2HZ   LYS   8          2HZ       LYS   8  -1.023  -0.992   0.126
   54   3HZ   LYS   8          3HZ       LYS   8  -0.897   0.630   0.409
   55    H    LEU   9           H        LEU   9  -1.139  -0.857  -6.878
   56    HA   LEU   9           HA       LEU   9   1.085  -2.712  -6.354
   57   1HB   LEU   9          1HB       LEU   9   2.066  -2.000  -8.378
   58   2HB   LEU   9          2HB       LEU   9   0.376  -2.286  -8.596
   59    HG   LEU   9           HG       LEU   9   1.130  -0.518  -9.985
   60   1HD1  LEU   9          1HD1      LEU   9  -0.514   1.251  -9.632
   61   2HD1  LEU   9          2HD1      LEU   9  -1.232  -0.300  -9.152
   62   3HD1  LEU   9          3HD1      LEU   9  -0.676   0.852  -7.908
   63   1HD2  LEU   9          1HD2      LEU   9   3.061   0.369  -8.641
   64   2HD2  LEU   9          2HD2      LEU   9   2.044   1.647  -9.336
   65   3HD2  LEU   9          3HD2      LEU   9   1.917   1.261  -7.607
   66    H    ILE  10           H        ILE  10   0.704  -0.069  -4.542
   67    HA   ILE  10           HA       ILE  10   3.619   0.204  -4.070
   68    HB   ILE  10           HB       ILE  10   3.340   2.038  -5.579
   69   1HG1  ILE  10          1HG1      ILE  10   4.251   3.912  -4.213
   70   2HG1  ILE  10          2HG1      ILE  10   3.767   3.110  -2.727
   71   1HG2  ILE  10          1HG2      ILE  10   0.939   2.660  -5.295
   72   2HG2  ILE  10          2HG2      ILE  10   1.293   3.371  -3.702
   73   3HG2  ILE  10          3HG2      ILE  10   2.004   4.070  -5.175
   74   1HD1  ILE  10          1HD1      ILE  10   6.226   2.818  -3.279
   75   2HD1  ILE  10          2HD1      ILE  10   5.403   1.251  -3.161
   76   3HD1  ILE  10          3HD1      ILE  10   5.789   1.930  -4.763
   77   1HN   DNP  11          H         DNP  11   3.598  -0.533  -1.942
   78    HA   DNP  11           HA       DNP  11   1.287  -0.273  -0.146
   79   1HB   DNP  11          1HB       DNP  11   4.074  -1.424   0.327
   80   2HB   DNP  11          2HB       DNP  11   2.774  -1.474   1.492
   81   3HG   DNP  11          HG        DNP  11   3.005  -3.201  -0.920
   82    H    THR  12           H        THR  12   1.466   2.283  -0.420
   83    HA   THR  12           HA       THR  12   2.641   3.327   2.187
   84    HB   THR  12           HB       THR  12   2.829   4.758  -0.539
   85    HG1  THR  12           1HG      THR  12   5.067   4.509  -0.085
   86   1HG2  THR  12          1HG2      THR  12   4.231   6.438   0.689
   87   2HG2  THR  12          2HG2      THR  12   2.587   6.410   1.357
   88   3HG2  THR  12          3HG2      THR  12   3.916   5.609   2.233
   89    H    THR  13           H        THR  13   0.713   4.951  -0.384
   90    HA   THR  13           HA       THR  13  -1.686   4.997   1.520
   91    HB   THR  13           HB       THR  13  -2.342   7.154   0.453
   92    HG1  THR  13           1HG      THR  13  -1.263   7.369  -1.347
   93   1HG2  THR  13          1HG2      THR  13  -1.203   7.185   2.683
   94   2HG2  THR  13          2HG2      THR  13   0.384   7.290   1.879
   95   3HG2  THR  13          3HG2      THR  13  -0.791   8.616   1.709
   96    H    ALA  14           H        ALA  14  -1.184   5.494  -2.020
   97    HA   ALA  14           HA       ALA  14  -3.165   3.270  -2.596
   98   1HB   ALA  14          1HB       ALA  14  -4.641   5.285  -2.383
   99   2HB   ALA  14          2HB       ALA  14  -3.674   6.155  -3.599
  100   3HB   ALA  14          3HB       ALA  14  -4.598   4.704  -4.059
  101    HXT  ALA  14           HC       ALA  14  -0.787   4.928  -5.447
  Start of MODEL    6
    1   1H    ACE   1          1H1       ACE   1   3.782   2.948   8.441
    2   2H    ACE   1          2H1       ACE   1   4.338   2.036   9.878
    3   3H    ACE   1          3H1       ACE   1   5.186   1.862   8.320
    4    H    ILE   2           H        ILE   2   1.823   1.708   9.467
    5    HA   ILE   2           HA       ILE   2   1.533  -1.121   8.498
    6    HB   ILE   2           HB       ILE   2  -0.817  -1.038   9.465
    7   1HG1  ILE   2          1HG1      ILE   2  -1.162   0.455  11.476
    8   2HG1  ILE   2          2HG1      ILE   2   0.138   1.498  10.941
    9   1HG2  ILE   2          1HG2      ILE   2   1.555  -0.772  11.401
   10   2HG2  ILE   2          2HG2      ILE   2   0.004  -1.584  11.732
   11   3HG2  ILE   2          3HG2      ILE   2   1.093  -2.236  10.500
   12   1HD1  ILE   2          1HD1      ILE   2  -2.249   2.290  10.431
   13   2HD1  ILE   2          2HD1      ILE   2  -1.214   2.245   8.998
   14   3HD1  ILE   2          3HD1      ILE   2  -2.419   0.952   9.270
   15    H    TRP   3           H        TRP   3   0.627  -1.764   6.753
   16    HA   TRP   3           HA       TRP   3  -1.010   0.118   5.003
   17   1HB   TRP   3          1HB       TRP   3   1.375  -1.439   3.852
   18   2HB   TRP   3          2HB       TRP   3   0.270  -0.413   2.973
   19    HD1  TRP   3           HD       TRP   3   0.254   2.344   4.328
   20    HE1  TRP   3           1HE      TRP   3   2.354   3.891   4.746
   21    HE3  TRP   3           3HE      TRP   3   3.733  -1.375   4.134
   22    HZ2  TRP   3           2HZ      TRP   3   5.148   3.351   4.986
   23    HZ3  TRP   3           3HZ      TRP   3   6.106  -0.811   4.527
   24    HH2  TRP   3           HH       TRP   3   6.804   1.513   4.946
   25    H    GLY   4           H        GLY   4  -2.800  -0.989   4.667
   26   1HA   GLY   4          1HA       GLY   4  -3.142  -3.931   4.829
   27   2HA   GLY   4          2HA       GLY   4  -4.358  -2.769   4.361
   28    H    GLU   5           H        GLU   5  -1.585  -4.672   3.004
   29    HA   GLU   5           HA       GLU   5  -2.133  -3.846   0.268
   30   1HB   GLU   5          1HB       GLU   5  -0.078  -5.525   1.596
   31   2HB   GLU   5          2HB       GLU   5  -0.643  -6.335   0.174
   32   1HG   GLU   5          1HG       GLU   5   1.103  -5.090  -0.641
   33   2HG   GLU   5          2HG       GLU   5  -0.296  -4.192  -1.185
   34    H    SER   6           H        SER   6  -3.874  -4.279  -0.747
   35    HA   SER   6           HA       SER   6  -4.618  -7.057  -1.477
   36   1HB   SER   6          1HB       SER   6  -5.904  -6.864   0.679
   37   2HB   SER   6          2HB       SER   6  -6.705  -5.397   0.110
   38    HG   SER   6           HG       SER   6  -7.591  -6.622  -1.591
   39    H    GLY   7           H        GLY   7  -4.143  -6.388  -3.526
   40   1HA   GLY   7          1HA       GLY   7  -5.228  -5.759  -5.695
   41   2HA   GLY   7          2HA       GLY   7  -6.132  -4.484  -4.915
   42    H    LYS   8           H        LYS   8  -4.309  -2.973  -3.618
   43    HA   LYS   8           HA       LYS   8  -3.019  -1.494  -5.774
   44   1HB   LYS   8          1HB       LYS   8  -2.219   0.092  -4.123
   45   2HB   LYS   8          2HB       LYS   8  -3.921  -0.267  -3.972
   46   1HG   LYS   8          1HG       LYS   8  -3.407  -1.753  -1.949
   47   2HG   LYS   8          2HG       LYS   8  -1.705  -1.304  -2.078
   48   1HD   LYS   8          1HD       LYS   8  -2.291   1.129  -1.732
   49   2HD   LYS   8          2HD       LYS   8  -3.998   0.734  -1.753
   50   1HE   LYS   8          1HE       LYS   8  -3.496   1.038   0.538
   51   2HE   LYS   8          2HE       LYS   8  -3.681  -0.703   0.354
   52   1HZ   LYS   8          1HZ       LYS   8  -1.228  -0.890   0.308
   53   2HZ   LYS   8          2HZ       LYS   8  -1.059   0.749   0.418
   54   3HZ   LYS   8          3HZ       LYS   8  -1.707  -0.105   1.673
   55    H    LEU   9           H        LEU   9  -1.188  -1.793  -6.727
   56    HA   LEU   9           HA       LEU   9   0.847  -3.709  -5.816
   57   1HB   LEU   9          1HB       LEU   9   1.931  -3.462  -7.897
   58   2HB   LEU   9          2HB       LEU   9   0.225  -3.633  -8.120
   59    HG   LEU   9           HG       LEU   9   1.171  -2.218  -9.773
   60   1HD1  LEU   9          1HD1      LEU   9  -0.315  -0.281  -9.802
   61   2HD1  LEU   9          2HD1      LEU   9  -1.179  -1.655  -9.084
   62   3HD1  LEU   9          3HD1      LEU   9  -0.550  -0.350  -8.043
   63   1HD2  LEU   9          1HD2      LEU   9   3.144  -1.271  -8.532
   64   2HD2  LEU   9          2HD2      LEU   9   2.264  -0.058  -9.485
   65   3HD2  LEU   9          3HD2      LEU   9   2.062  -0.112  -7.721
   66    H    ILE  10           H        ILE  10   0.678  -0.723  -4.578
   67    HA   ILE  10           HA       ILE  10   3.606  -0.626  -4.043
   68    HB   ILE  10           HB       ILE  10   3.494   0.945  -5.837
   69   1HG1  ILE  10          1HG1      ILE  10   4.546   2.935  -4.773
   70   2HG1  ILE  10          2HG1      ILE  10   3.968   2.441  -3.189
   71   1HG2  ILE  10          1HG2      ILE  10   1.129   1.799  -5.681
   72   2HG2  ILE  10          2HG2      ILE  10   1.579   2.759  -4.250
   73   3HG2  ILE  10          3HG2      ILE  10   2.323   3.100  -5.827
   74   1HD1  ILE  10          1HD1      ILE  10   5.917   0.767  -4.925
   75   2HD1  ILE  10          2HD1      ILE  10   6.400   1.861  -3.602
   76   3HD1  ILE  10          3HD1      ILE  10   5.444   0.411  -3.243
   77   1HN   DNP  11          H         DNP  11   3.451  -1.065  -1.841
   78    HA   DNP  11           HA       DNP  11   1.147  -0.317  -0.167
   79   1HB   DNP  11          1HB       DNP  11   3.799  -1.669   0.532
   80   2HB   DNP  11          2HB       DNP  11   2.480  -1.436   1.652
   81   3HG   DNP  11          HG        DNP  11   2.581  -3.474  -0.525
   82    H    THR  12           H        THR  12   1.606   2.153  -0.753
   83    HA   THR  12           HA       THR  12   2.969   3.370   1.687
   84    HB   THR  12           HB       THR  12   3.170   4.459  -1.190
   85    HG1  THR  12           1HG      THR  12   5.031   3.184   0.520
   86   1HG2  THR  12          1HG2      THR  12   4.855   6.043  -0.219
   87   2HG2  THR  12          2HG2      THR  12   3.266   6.310   0.526
   88   3HG2  THR  12          3HG2      THR  12   4.530   5.428   1.420
   89    H    THR  13           H        THR  13   1.062   4.860  -0.994
   90    HA   THR  13           HA       THR  13  -1.191   5.416   1.002
   91    HB   THR  13           HB       THR  13  -1.521   7.630  -0.154
   92    HG1  THR  13           1HG      THR  13   1.153   7.323  -0.981
   93   1HG2  THR  13          1HG2      THR  13  -0.455   7.558   2.112
   94   2HG2  THR  13          2HG2      THR  13   1.152   7.390   1.363
   95   3HG2  THR  13          3HG2      THR  13   0.205   8.877   1.117
   96    H    ALA  14           H        ALA  14  -0.819   5.983  -2.530
   97    HA   ALA  14           HA       ALA  14  -3.564   5.012  -3.040
   98   1HB   ALA  14          1HB       ALA  14  -2.525   6.832  -4.396
   99   2HB   ALA  14          2HB       ALA  14  -1.320   5.694  -5.053
  100   3HB   ALA  14          3HB       ALA  14  -3.047   5.493  -5.433
  101    HXT  ALA  14           HC       ALA  14  -0.976   2.075  -4.172
  Start of MODEL    7
    1   1H    ACE   1          1H1       ACE   1   2.885   3.329   8.301
    2   2H    ACE   1          2H1       ACE   1   3.243   2.507   9.851
    3   3H    ACE   1          3H1       ACE   1   4.171   2.103   8.384
    4    H    ILE   2           H        ILE   2   0.733   2.408   9.241
    5    HA   ILE   2           HA       ILE   2   0.214  -0.486   8.517
    6    HB   ILE   2           HB       ILE   2  -2.067  -0.230   9.377
    7   1HG1  ILE   2          1HG1      ILE   2  -2.184   1.834  11.217
    8   2HG1  ILE   2          2HG1      ILE   2  -1.329   2.665   9.943
    9   1HG2  ILE   2          1HG2      ILE   2   0.094   0.354  11.466
   10   2HG2  ILE   2          2HG2      ILE   2  -1.487  -0.412  11.751
   11   3HG2  ILE   2          3HG2      ILE   2  -0.283  -1.230  10.746
   12   1HD1  ILE   2          1HD1      ILE   2  -3.794   2.999   9.773
   13   2HD1  ILE   2          2HD1      ILE   2  -3.263   2.094   8.341
   14   3HD1  ILE   2          3HD1      ILE   2  -4.073   1.245   9.680
   15    H    TRP   3           H        TRP   3  -0.561  -1.078   6.657
   16    HA   TRP   3           HA       TRP   3  -1.925   0.905   4.801
   17   1HB   TRP   3          1HB       TRP   3   0.476  -0.785   3.899
   18   2HB   TRP   3          2HB       TRP   3  -0.517   0.208   2.864
   19    HD1  TRP   3           HD       TRP   3  -0.645   3.008   4.270
   20    HE1  TRP   3           1HE      TRP   3   1.444   4.556   4.752
   21    HE3  TRP   3           3HE      TRP   3   2.836  -0.709   4.175
   22    HZ2  TRP   3           2HZ      TRP   3   4.222   4.014   5.083
   23    HZ3  TRP   3           3HZ      TRP   3   5.192  -0.149   4.662
   24    HH2  TRP   3           HH       TRP   3   5.877   2.174   5.106
   25    H    GLY   4           H        GLY   4  -3.740  -0.057   4.277
   26   1HA   GLY   4          1HA       GLY   4  -4.307  -2.982   4.374
   27   2HA   GLY   4          2HA       GLY   4  -5.399  -1.726   3.841
   28    H    GLU   5           H        GLU   5  -2.574  -3.674   2.676
   29    HA   GLU   5           HA       GLU   5  -2.801  -2.797  -0.057
   30   1HB   GLU   5          1HB       GLU   5  -1.017  -4.617   1.418
   31   2HB   GLU   5          2HB       GLU   5  -1.542  -5.455  -0.002
   32   1HG   GLU   5          1HG       GLU   5   0.397  -4.379  -0.697
   33   2HG   GLU   5          2HG       GLU   5  -0.883  -3.447  -1.435
   34    H    SER   6           H        SER   6  -4.152  -3.202  -1.562
   35    HA   SER   6           HA       SER   6  -5.299  -5.926  -2.090
   36   1HB   SER   6          1HB       SER   6  -6.949  -4.970  -0.438
   37   2HB   SER   6          2HB       SER   6  -7.224  -3.576  -1.490
   38    HG   SER   6           HG       SER   6  -8.745  -5.236  -1.795
   39    H    GLY   7           H        GLY   7  -4.397  -5.963  -4.064
   40   1HA   GLY   7          1HA       GLY   7  -4.805  -5.594  -6.491
   41   2HA   GLY   7          2HA       GLY   7  -5.362  -3.968  -6.196
   42    H    LYS   8           H        LYS   8  -3.553  -2.530  -5.134
   43    HA   LYS   8           HA       LYS   8  -1.379  -2.393  -7.093
   44   1HB   LYS   8          1HB       LYS   8  -0.639  -0.356  -6.057
   45   2HB   LYS   8          2HB       LYS   8  -2.368  -0.361  -6.309
   46   1HG   LYS   8          1HG       LYS   8  -2.720  -0.822  -3.820
   47   2HG   LYS   8          2HG       LYS   8  -0.972  -0.784  -3.583
   48   1HD   LYS   8          1HD       LYS   8  -0.907   1.611  -4.456
   49   2HD   LYS   8          2HD       LYS   8  -2.641   1.550  -4.719
   50   1HE   LYS   8          1HE       LYS   8  -2.327   2.759  -2.675
   51   2HE   LYS   8          2HE       LYS   8  -3.020   1.206  -2.216
   52   1HZ   LYS   8          1HZ       LYS   8  -1.090   1.930  -0.824
   53   2HZ   LYS   8          2HZ       LYS   8  -0.823   0.458  -1.523
   54   3HZ   LYS   8          3HZ       LYS   8  -0.085   1.800  -2.130
   55    H    LEU   9           H        LEU   9   0.619  -3.051  -7.082
   56    HA   LEU   9           HA       LEU   9   1.674  -4.766  -4.908
   57   1HB   LEU   9          1HB       LEU   9   3.385  -5.463  -6.373
   58   2HB   LEU   9          2HB       LEU   9   1.851  -5.508  -7.169
   59    HG   LEU   9           HG       LEU   9   3.600  -4.959  -8.681
   60   1HD1  LEU   9          1HD1      LEU   9   2.723  -3.039  -9.902
   61   2HD1  LEU   9          2HD1      LEU   9   1.365  -3.922  -9.176
   62   3HD1  LEU   9          3HD1      LEU   9   1.927  -2.391  -8.452
   63   1HD2  LEU   9          1HD2      LEU   9   5.239  -3.827  -7.146
   64   2HD2  LEU   9          2HD2      LEU   9   5.032  -2.984  -8.694
   65   3HD2  LEU   9          3HD2      LEU   9   4.268  -2.335  -7.228
   66    H    ILE  10           H        ILE  10   1.842  -1.550  -4.737
   67    HA   ILE  10           HA       ILE  10   4.479  -1.601  -3.329
   68    HB   ILE  10           HB       ILE  10   5.101  -0.650  -5.439
   69   1HG1  ILE  10          1HG1      ILE  10   6.231   1.423  -4.654
   70   2HG1  ILE  10          2HG1      ILE  10   5.209   1.483  -3.226
   71   1HG2  ILE  10          1HG2      ILE  10   2.985   0.475  -6.193
   72   2HG2  ILE  10          2HG2      ILE  10   3.229   1.753  -4.978
   73   3HG2  ILE  10          3HG2      ILE  10   4.397   1.539  -6.301
   74   1HD1  ILE  10          1HD1      ILE  10   7.146  -0.855  -3.871
   75   2HD1  ILE  10          2HD1      ILE  10   7.520   0.514  -2.791
   76   3HD1  ILE  10          3HD1      ILE  10   6.242  -0.632  -2.352
   77   1HN   DNP  11          H         DNP  11   3.648  -1.364  -1.253
   78    HA   DNP  11           HA       DNP  11   1.198   0.142  -0.644
   79   1HB   DNP  11          1HB       DNP  11   3.123  -1.323   1.207
   80   2HB   DNP  11          2HB       DNP  11   1.589  -0.632   1.682
   81   3HG   DNP  11          HG        DNP  11   1.967  -3.165   0.168
   82    H    THR  12           H        THR  12   2.381   2.264  -1.575
   83    HA   THR  12           HA       THR  12   3.959   3.766   0.361
   84    HB   THR  12           HB       THR  12   2.402   4.797  -2.082
   85    HG1  THR  12           1HG      THR  12   4.513   4.613  -2.997
   86   1HG2  THR  12          1HG2      THR  12   4.117   6.624  -2.129
   87   2HG2  THR  12          2HG2      THR  12   3.183   6.703  -0.622
   88   3HG2  THR  12          3HG2      THR  12   4.831   6.028  -0.611
   89    H    THR  13           H        THR  13   0.519   4.390  -0.657
   90    HA   THR  13           HA       THR  13  -0.157   5.136   2.218
   91    HB   THR  13           HB       THR  13  -1.611   7.007   1.307
   92    HG1  THR  13           1HG      THR  13   0.068   6.818  -0.950
   93   1HG2  THR  13          1HG2      THR  13   1.405   7.485   0.910
   94   2HG2  THR  13          2HG2      THR  13   0.158   8.726   1.174
   95   3HG2  THR  13          3HG2      THR  13   0.541   7.564   2.465
   96    H    ALA  14           H        ALA  14  -1.802   3.954   2.847
   97    HA   ALA  14           HA       ALA  14  -4.186   3.389   1.097
   98   1HB   ALA  14          1HB       ALA  14  -2.740   1.449   0.468
   99   2HB   ALA  14          2HB       ALA  14  -2.531   1.008   2.176
  100   3HB   ALA  14          3HB       ALA  14  -4.133   0.898   1.414
  101    HXT  ALA  14           HC       ALA  14  -5.789   3.884   4.028
  Start of MODEL    8
    1   1H    ACE   1          1H1       ACE   1   3.744   6.252  12.768
    2   2H    ACE   1          2H1       ACE   1   4.518   5.493  11.355
    3   3H    ACE   1          3H1       ACE   1   4.283   7.266  11.408
    4    H    ILE   2           H        ILE   2   3.382   6.242   9.247
    5    HA   ILE   2           HA       ILE   2   0.343   5.946   9.526
    6    HB   ILE   2           HB       ILE   2   1.808   7.342   7.233
    7   1HG1  ILE   2          1HG1      ILE   2   1.915   8.832   9.164
    8   2HG1  ILE   2          2HG1      ILE   2   0.842   9.480   7.953
    9   1HG2  ILE   2          1HG2      ILE   2  -0.455   8.087   6.426
   10   2HG2  ILE   2          2HG2      ILE   2  -0.231   6.338   6.326
   11   3HG2  ILE   2          3HG2      ILE   2  -1.224   7.025   7.631
   12   1HD1  ILE   2          1HD1      ILE   2  -0.089   9.839  10.233
   13   2HD1  ILE   2          2HD1      ILE   2  -1.176   8.754   9.337
   14   3HD1  ILE   2          3HD1      ILE   2  -0.071   8.094  10.572
   15    H    TRP   3           H        TRP   3  -0.632   4.481   8.142
   16    HA   TRP   3           HA       TRP   3   1.146   2.195   7.274
   17   1HB   TRP   3          1HB       TRP   3  -0.667   0.715   7.178
   18   2HB   TRP   3          2HB       TRP   3  -0.365   1.396   8.750
   19    HD1  TRP   3           HD       TRP   3  -2.838   3.739   6.863
   20    HE1  TRP   3           1HE      TRP   3  -5.310   3.276   7.578
   21    HE3  TRP   3           3HE      TRP   3  -1.923  -0.664   9.306
   22    HZ2  TRP   3           2HZ      TRP   3  -6.578   1.150   8.989
   23    HZ3  TRP   3           3HZ      TRP   3  -3.837  -1.903  10.260
   24    HH2  TRP   3           HH       TRP   3  -6.127  -1.013  10.103
   25    H    GLY   4           H        GLY   4   1.899   2.742   5.392
   26   1HA   GLY   4          1HA       GLY   4   0.594   3.999   3.126
   27   2HA   GLY   4          2HA       GLY   4   2.071   3.082   3.001
   28    H    GLU   5           H        GLU   5   1.386   0.454   3.405
   29    HA   GLU   5           HA       GLU   5  -0.684  -0.110   1.196
   30   1HB   GLU   5          1HB       GLU   5   1.664  -0.541   0.502
   31   2HB   GLU   5          2HB       GLU   5   1.876  -1.685   1.823
   32   1HG   GLU   5          1HG       GLU   5   0.159  -3.209   0.843
   33   2HG   GLU   5          2HG       GLU   5  -0.271  -2.024  -0.380
   34    H    SER   6           H        SER   6  -2.345  -0.203   2.640
   35    HA   SER   6           HA       SER   6  -2.498  -2.707   4.405
   36   1HB   SER   6          1HB       SER   6  -3.732  -1.467   6.144
   37   2HB   SER   6          2HB       SER   6  -2.102  -0.836   5.940
   38    HG   SER   6           HG       SER   6  -4.436   0.263   4.739
   39    H    GLY   7           H        GLY   7  -3.780  -3.897   3.154
   40   1HA   GLY   7          1HA       GLY   7  -6.108  -4.589   2.629
   41   2HA   GLY   7          2HA       GLY   7  -6.628  -2.923   2.530
   42    H    LYS   8           H        LYS   8  -5.315  -1.671   0.728
   43    HA   LYS   8           HA       LYS   8  -6.033  -2.918  -1.828
   44   1HB   LYS   8          1HB       LYS   8  -5.246  -0.843  -2.923
   45   2HB   LYS   8          2HB       LYS   8  -6.412  -0.621  -1.656
   46   1HG   LYS   8          1HG       LYS   8  -4.931   1.201  -1.535
   47   2HG   LYS   8          2HG       LYS   8  -4.635   0.250  -0.093
   48   1HD   LYS   8          1HD       LYS   8  -2.511  -0.618  -1.009
   49   2HD   LYS   8          2HD       LYS   8  -2.862   0.042  -2.610
   50   1HE   LYS   8          1HE       LYS   8  -2.721   2.395  -1.676
   51   2HE   LYS   8          2HE       LYS   8  -2.426   1.744  -0.058
   52   1HZ   LYS   8          1HZ       LYS   8  -0.341   2.327  -1.175
   53   2HZ   LYS   8          2HZ       LYS   8  -0.373   0.703  -0.911
   54   3HZ   LYS   8          3HZ       LYS   8  -0.642   1.290  -2.425
   55    H    LEU   9           H        LEU   9  -4.852  -3.540  -3.566
   56    HA   LEU   9           HA       LEU   9  -2.045  -4.566  -2.988
   57   1HB   LEU   9          1HB       LEU   9  -2.390  -6.141  -4.836
   58   2HB   LEU   9          2HB       LEU   9  -3.487  -6.289  -3.496
   59    HG   LEU   9           HG       LEU   9  -5.349  -5.256  -4.824
   60   1HD1  LEU   9          1HD1      LEU   9  -3.387  -5.301  -7.214
   61   2HD1  LEU   9          2HD1      LEU   9  -5.147  -5.043  -7.329
   62   3HD1  LEU   9          3HD1      LEU   9  -4.138  -3.858  -6.487
   63   1HD2  LEU   9          1HD2      LEU   9  -5.738  -7.246  -6.274
   64   2HD2  LEU   9          2HD2      LEU   9  -4.020  -7.702  -6.157
   65   3HD2  LEU   9          3HD2      LEU   9  -5.058  -7.734  -4.711
   66    H    ILE  10           H        ILE  10  -2.142  -1.810  -3.530
   67    HA   ILE  10           HA       ILE  10  -0.754  -1.560  -6.275
   68    HB   ILE  10           HB       ILE  10  -1.656   0.733  -4.480
   69   1HG1  ILE  10          1HG1      ILE  10  -3.710  -0.257  -5.203
   70   2HG1  ILE  10          2HG1      ILE  10  -3.457   1.147  -6.213
   71   1HG2  ILE  10          1HG2      ILE  10   0.224   1.410  -5.943
   72   2HG2  ILE  10          2HG2      ILE  10  -0.624   0.801  -7.381
   73   3HG2  ILE  10          3HG2      ILE  10  -1.276   2.184  -6.471
   74   1HD1  ILE  10          1HD1      ILE  10  -4.268  -0.751  -7.596
   75   2HD1  ILE  10          2HD1      ILE  10  -2.570  -0.422  -8.070
   76   3HD1  ILE  10          3HD1      ILE  10  -2.958  -1.802  -7.022
   77   1HN   DNP  11          H         DNP  11   1.000  -2.865  -5.349
   78    HA   DNP  11           HA       DNP  11   3.002  -1.165  -3.740
   79   1HB   DNP  11          1HB       DNP  11   2.429  -4.165  -3.332
   80   2HB   DNP  11          2HB       DNP  11   3.617  -3.186  -2.477
   81   3HG   DNP  11          HG        DNP  11   0.733  -2.254  -2.300
   82    H    THR  12           H        THR  12   3.199  -1.047  -6.450
   83    HA   THR  12           HA       THR  12   4.991  -3.011  -7.592
   84    HB   THR  12           HB       THR  12   5.534  -1.358  -9.375
   85    HG1  THR  12           1HG      THR  12   3.717   0.351  -8.056
   86   1HG2  THR  12          1HG2      THR  12   3.482  -2.770  -9.624
   87   2HG2  THR  12          2HG2      THR  12   2.511  -1.529  -8.790
   88   3HG2  THR  12          3HG2      THR  12   3.273  -1.164 -10.357
   89    H    THR  13           H        THR  13   5.995   0.265  -6.436
   90    HA   THR  13           HA       THR  13   8.861  -0.793  -6.133
   91    HB   THR  13           HB       THR  13   9.521   1.602  -5.839
   92    HG1  THR  13           1HG      THR  13   8.051   3.148  -6.613
   93   1HG2  THR  13          1HG2      THR  13   8.164   1.028  -8.547
   94   2HG2  THR  13          2HG2      THR  13   9.427   2.242  -8.231
   95   3HG2  THR  13          3HG2      THR  13   9.804   0.513  -8.077
   96    H    ALA  14           H        ALA  14   8.396  -2.027  -4.334
   97    HA   ALA  14           HA       ALA  14   8.405  -0.527  -1.694
   98   1HB   ALA  14          1HB       ALA  14   6.278  -2.706  -2.289
   99   2HB   ALA  14          2HB       ALA  14   6.578  -1.943  -0.708
  100   3HB   ALA  14          3HB       ALA  14   5.967  -0.970  -2.060
  101    HXT  ALA  14           HC       ALA  14   8.012  -3.786  -2.793
  Start of MODEL    9
    1   1H    ACE   1          1H1       ACE   1   0.062   8.464   4.247
    2   2H    ACE   1          2H1       ACE   1  -1.656   8.379   3.754
    3   3H    ACE   1          3H1       ACE   1  -1.221   8.917   5.394
    4    H    ILE   2           H        ILE   2  -0.378   6.211   3.295
    5    HA   ILE   2           HA       ILE   2  -1.078   4.227   5.531
    6    HB   ILE   2           HB       ILE   2  -1.588   3.861   2.549
    7   1HG1  ILE   2          1HG1      ILE   2  -3.427   5.020   3.665
    8   2HG1  ILE   2          2HG1      ILE   2  -3.929   3.407   3.226
    9   1HG2  ILE   2          1HG2      ILE   2  -2.414   1.547   2.990
   10   2HG2  ILE   2          2HG2      ILE   2  -0.666   1.699   3.206
   11   3HG2  ILE   2          3HG2      ILE   2  -1.726   1.620   4.627
   12   1HD1  ILE   2          1HD1      ILE   2  -4.827   3.857   5.457
   13   2HD1  ILE   2          2HD1      ILE   2  -3.509   2.694   5.717
   14   3HD1  ILE   2          3HD1      ILE   2  -3.257   4.411   6.077
   15    H    TRP   3           H        TRP   3   0.084   2.528   5.783
   16    HA   TRP   3           HA       TRP   3   3.062   2.807   5.228
   17   1HB   TRP   3          1HB       TRP   3   3.280   1.234   7.266
   18   2HB   TRP   3          2HB       TRP   3   3.018   2.940   7.441
   19    HD1  TRP   3           HD       TRP   3   0.921  -0.390   7.802
   20    HE1  TRP   3           1HE      TRP   3  -1.161  -0.035   9.382
   21    HE3  TRP   3           3HE      TRP   3   1.425   4.652   8.248
   22    HZ2  TRP   3           2HZ      TRP   3  -2.420   2.297  10.420
   23    HZ3  TRP   3           3HZ      TRP   3  -0.354   5.922   9.399
   24    HH2  TRP   3           HH       TRP   3  -2.245   4.765  10.471
   25    H    GLY   4           H        GLY   4   3.329   1.722   3.445
   26   1HA   GLY   4          1HA       GLY   4   3.829  -0.117   2.032
   27   2HA   GLY   4          2HA       GLY   4   3.540  -1.202   3.353
   28    H    GLU   5           H        GLU   5   1.208  -2.063   3.584
   29    HA   GLU   5           HA       GLU   5  -0.673  -1.529   1.320
   30   1HB   GLU   5          1HB       GLU   5   0.922  -3.175   0.334
   31   2HB   GLU   5          2HB       GLU   5   0.603  -4.315   1.633
   32   1HG   GLU   5          1HG       GLU   5  -1.775  -4.574   0.877
   33   2HG   GLU   5          2HG       GLU   5  -1.582  -3.283  -0.304
   34    H    SER   6           H        SER   6  -1.724  -0.703   3.143
   35    HA   SER   6           HA       SER   6  -3.530  -2.712   4.523
   36   1HB   SER   6          1HB       SER   6  -3.208  -1.731   6.785
   37   2HB   SER   6          2HB       SER   6  -1.738  -2.503   6.192
   38    HG   SER   6           HG       SER   6  -1.354  -0.466   7.131
   39    H    GLY   7           H        GLY   7  -4.738  -1.765   2.764
   40   1HA   GLY   7          1HA       GLY   7  -6.938  -0.312   2.969
   41   2HA   GLY   7          2HA       GLY   7  -5.883   1.066   3.286
   42    H    LYS   8           H        LYS   8  -4.003   1.240   1.594
   43    HA   LYS   8           HA       LYS   8  -5.255   1.525  -1.087
   44   1HB   LYS   8          1HB       LYS   8  -3.353   2.713  -1.806
   45   2HB   LYS   8          2HB       LYS   8  -3.718   3.258  -0.187
   46   1HG   LYS   8          1HG       LYS   8  -1.773   1.792   0.678
   47   2HG   LYS   8          2HG       LYS   8  -1.420   1.347  -0.987
   48   1HD   LYS   8          1HD       LYS   8  -1.170   3.865  -1.526
   49   2HD   LYS   8          2HD       LYS   8  -1.291   4.203   0.190
   50   1HE   LYS   8          1HE       LYS   8   0.884   2.460  -1.174
   51   2HE   LYS   8          2HE       LYS   8   1.075   4.143  -0.703
   52   1HZ   LYS   8          1HZ       LYS   8   2.027   2.680   0.964
   53   2HZ   LYS   8          2HZ       LYS   8   0.750   3.466   1.645
   54   3HZ   LYS   8          3HZ       LYS   8   0.606   1.883   1.192
   55    H    LEU   9           H        LEU   9  -4.884   0.379  -2.925
   56    HA   LEU   9           HA       LEU   9  -3.692  -2.373  -2.648
   57   1HB   LEU   9          1HB       LEU   9  -4.751  -2.865  -4.825
   58   2HB   LEU   9          2HB       LEU   9  -5.805  -2.412  -3.519
   59    HG   LEU   9           HG       LEU   9  -6.191  -0.151  -4.512
   60   1HD1  LEU   9          1HD1      LEU   9  -4.512  -1.123  -6.919
   61   2HD1  LEU   9          2HD1      LEU   9  -5.534   0.336  -6.891
   62   3HD1  LEU   9          3HD1      LEU   9  -4.116   0.236  -5.837
   63   1HD2  LEU   9          1HD2      LEU   9  -7.642  -0.942  -6.378
   64   2HD2  LEU   9          2HD2      LEU   9  -6.775  -2.497  -6.431
   65   3HD2  LEU   9          3HD2      LEU   9  -7.736  -2.053  -4.999
   66    H    ILE  10           H        ILE  10  -1.611  -0.765  -2.435
   67    HA   ILE  10           HA       ILE  10  -0.067  -0.934  -5.109
   68    HB   ILE  10           HB       ILE  10   0.745   0.656  -2.642
   69   1HG1  ILE  10          1HG1      ILE  10  -1.172   1.839  -3.435
   70   2HG1  ILE  10          2HG1      ILE  10   0.215   2.729  -4.013
   71   1HG2  ILE  10          1HG2      ILE  10   2.705  -0.017  -4.035
   72   2HG2  ILE  10          2HG2      ILE  10   1.959   0.706  -5.475
   73   3HG2  ILE  10          3HG2      ILE  10   2.440   1.730  -4.103
   74   1HD1  ILE  10          1HD1      ILE  10  -1.504   2.597  -5.799
   75   2HD1  ILE  10          2HD1      ILE  10  -0.112   1.599  -6.326
   76   3HD1  ILE  10          3HD1      ILE  10  -1.577   0.829  -5.683
   77   1HN   DNP  11          H         DNP  11  -0.026  -3.278  -4.795
   78    HA   DNP  11           HA       DNP  11   1.887  -4.254  -2.601
   79   1HB   DNP  11          1HB       DNP  11  -0.403  -5.714  -4.025
   80   2HB   DNP  11          2HB       DNP  11   0.651  -6.407  -2.807
   81   3HG   DNP  11          HG        DNP  11  -1.126  -3.951  -2.285
   82    H    THR  12           H        THR  12   3.163  -3.161  -4.732
   83    HA   THR  12           HA       THR  12   4.568  -5.598  -5.955
   84    HB   THR  12           HB       THR  12   5.397  -4.061  -7.751
   85    HG1  THR  12           1HG      THR  12   4.157  -2.166  -8.084
   86   1HG2  THR  12          1HG2      THR  12   3.439  -5.562  -8.224
   87   2HG2  THR  12          2HG2      THR  12   2.321  -4.284  -7.681
   88   3HG2  THR  12          3HG2      THR  12   3.332  -4.032  -9.125
   89    H    THR  13           H        THR  13   5.667  -2.203  -5.477
   90    HA   THR  13           HA       THR  13   7.840  -3.261  -3.568
   91    HB   THR  13           HB       THR  13   9.231  -1.344  -4.324
   92    HG1  THR  13           1HG      THR  13   8.649  -0.339  -6.269
   93   1HG2  THR  13          1HG2      THR  13   8.445  -3.171  -6.675
   94   2HG2  THR  13          2HG2      THR  13   9.954  -2.241  -6.509
   95   3HG2  THR  13          3HG2      THR  13   9.610  -3.581  -5.391
   96    H    ALA  14           H        ALA  14   5.714  -2.964  -2.220
   97    HA   ALA  14           HA       ALA  14   6.246  -0.752  -0.333
   98   1HB   ALA  14          1HB       ALA  14   3.563  -0.523  -1.869
   99   2HB   ALA  14          2HB       ALA  14   4.018   0.416  -0.429
  100   3HB   ALA  14          3HB       ALA  14   4.912   0.632  -1.945
  101    HXT  ALA  14           HC       ALA  14   3.365  -2.448  -1.251
  Start of MODEL   10
    1   1H    ACE   1          1H1       ACE   1   0.716  -0.395  -8.308
    2   2H    ACE   1          2H1       ACE   1   2.259   0.198  -8.995
    3   3H    ACE   1          3H1       ACE   1   2.159  -1.439  -8.307
    4    H    ILE   2           H        ILE   2   1.403   1.898  -7.336
    5    HA   ILE   2           HA       ILE   2   3.043   1.576  -4.791
    6    HB   ILE   2           HB       ILE   2   3.078   4.009  -4.578
    7   1HG1  ILE   2          1HG1      ILE   2   2.682   5.390  -6.803
    8   2HG1  ILE   2          2HG1      ILE   2   1.517   4.151  -7.208
    9   1HG2  ILE   2          1HG2      ILE   2   4.807   4.457  -6.235
   10   2HG2  ILE   2          2HG2      ILE   2   4.963   2.805  -5.620
   11   3HG2  ILE   2          3HG2      ILE   2   4.273   3.087  -7.238
   12   1HD1  ILE   2          1HD1      ILE   2   0.506   6.183  -6.083
   13   2HD1  ILE   2          2HD1      ILE   2   0.202   4.741  -5.100
   14   3HD1  ILE   2          3HD1      ILE   2   1.481   5.883  -4.626
   15    H    TRP   3           H        TRP   3   2.250   2.034  -2.848
   16    HA   TRP   3           HA       TRP   3  -0.710   1.663  -2.474
   17   1HB   TRP   3          1HB       TRP   3  -0.156   1.371  -0.024
   18   2HB   TRP   3          2HB       TRP   3   0.198   0.135  -1.190
   19    HD1  TRP   3           HD       TRP   3   2.360   3.032   0.508
   20    HE1  TRP   3           1HE      TRP   3   4.730   2.109   1.182
   21    HE3  TRP   3           3HE      TRP   3   1.699  -1.682  -1.363
   22    HZ2  TRP   3           2HZ      TRP   3   5.995  -0.428   0.881
   23    HZ3  TRP   3           3HZ      TRP   3   3.532  -3.317  -1.114
   24    HH2  TRP   3           HH       TRP   3   5.642  -2.707  -0.020
   25    H    GLY   4           H        GLY   4  -1.593   3.532  -2.874
   26   1HA   GLY   4          1HA       GLY   4  -0.759   6.188  -1.661
   27   2HA   GLY   4          2HA       GLY   4  -2.093   5.927  -2.753
   28    H    GLU   5           H        GLU   5  -1.242   4.840   0.615
   29    HA   GLU   5           HA       GLU   5  -3.751   6.087   1.693
   30   1HB   GLU   5          1HB       GLU   5  -4.537   4.007   2.825
   31   2HB   GLU   5          2HB       GLU   5  -4.790   4.021   1.113
   32   1HG   GLU   5          1HG       GLU   5  -2.304   2.571   2.189
   33   2HG   GLU   5          2HG       GLU   5  -3.882   1.879   2.486
   34    H    SER   6           H        SER   6  -3.189   7.070   3.531
   35    HA   SER   6           HA       SER   6  -0.615   6.477   4.893
   36   1HB   SER   6          1HB       SER   6  -1.458   8.805   4.550
   37   2HB   SER   6          2HB       SER   6  -2.813   8.499   5.648
   38    HG   SER   6           HG       SER   6  -1.045   9.458   6.687
   39    H    GLY   7           H        GLY   7  -0.646   4.570   5.880
   40   1HA   GLY   7          1HA       GLY   7  -1.455   4.063   8.526
   41   2HA   GLY   7          2HA       GLY   7  -2.899   3.567   7.635
   42    H    LYS   8           H        LYS   8  -2.657   1.902   6.006
   43    HA   LYS   8           HA       LYS   8  -0.619  -0.185   6.796
   44   1HB   LYS   8          1HB       LYS   8  -1.870  -1.822   5.624
   45   2HB   LYS   8          2HB       LYS   8  -2.939  -0.935   6.683
   46   1HG   LYS   8          1HG       LYS   8  -3.955   0.276   4.743
   47   2HG   LYS   8          2HG       LYS   8  -2.773  -0.421   3.638
   48   1HD   LYS   8          1HD       LYS   8  -3.612  -2.747   4.177
   49   2HD   LYS   8          2HD       LYS   8  -4.869  -2.042   5.203
   50   1HE   LYS   8          1HE       LYS   8  -5.816  -0.797   3.201
   51   2HE   LYS   8          2HE       LYS   8  -4.520  -1.433   2.177
   52   1HZ   LYS   8          1HZ       LYS   8  -6.540  -3.124   3.592
   53   2HZ   LYS   8          2HZ       LYS   8  -6.543  -2.775   1.979
   54   3HZ   LYS   8          3HZ       LYS   8  -5.334  -3.695   2.623
   55    H    LEU   9           H        LEU   9   1.077  -0.784   5.600
   56    HA   LEU   9           HA       LEU   9   1.550   0.527   2.856
   57   1HB   LEU   9          1HB       LEU   9   3.503  -0.758   4.877
   58   2HB   LEU   9          2HB       LEU   9   3.946  -0.321   3.250
   59    HG   LEU   9           HG       LEU   9   3.550   2.112   3.683
   60   1HD1  LEU   9          1HD1      LEU   9   3.384   2.929   6.073
   61   2HD1  LEU   9          2HD1      LEU   9   1.903   2.127   5.545
   62   3HD1  LEU   9          3HD1      LEU   9   3.038   1.269   6.617
   63   1HD2  LEU   9          1HD2      LEU   9   5.805   1.083   3.902
   64   2HD2  LEU   9          2HD2      LEU   9   5.594   2.418   5.049
   65   3HD2  LEU   9          3HD2      LEU   9   5.506   0.734   5.622
   66    H    ILE  10           H        ILE  10  -0.317  -1.233   2.583
   67    HA   ILE  10           HA       ILE  10   0.764  -3.161   0.634
   68    HB   ILE  10           HB       ILE  10   1.273  -4.427   2.613
   69   1HG1  ILE  10          1HG1      ILE  10   0.998  -5.625   0.576
   70   2HG1  ILE  10          2HG1      ILE  10   0.562  -6.595   1.960
   71   1HG2  ILE  10          1HG2      ILE  10  -0.279  -5.536   4.115
   72   2HG2  ILE  10          2HG2      ILE  10  -0.507  -3.781   4.225
   73   3HG2  ILE  10          3HG2      ILE  10  -1.684  -4.777   3.340
   74   1HD1  ILE  10          1HD1      ILE  10  -1.006  -7.100   0.162
   75   2HD1  ILE  10          2HD1      ILE  10  -1.930  -6.208   1.395
   76   3HD1  ILE  10          3HD1      ILE  10  -1.397  -5.391  -0.099
   77   1HN   DNP  11          H         DNP  11  -0.624  -1.489  -0.348
   78    HA   DNP  11           HA       DNP  11  -3.607  -2.055  -0.195
   79   1HB   DNP  11          1HB       DNP  11  -2.278   0.284  -1.642
   80   2HB   DNP  11          2HB       DNP  11  -3.999   0.000  -1.455
   81   3HG   DNP  11          HG        DNP  11  -2.826   0.093   1.215
   82    H    THR  12           H        THR  12  -1.175  -1.948  -2.947
   83    HA   THR  12           HA       THR  12  -3.169  -3.632  -4.513
   84    HB   THR  12           HB       THR  12  -3.439  -1.457  -5.399
   85    HG1  THR  12           1HG      THR  12  -2.862  -1.966  -7.535
   86   1HG2  THR  12          1HG2      THR  12  -1.216  -0.316  -4.949
   87   2HG2  THR  12          2HG2      THR  12  -0.478  -1.287  -6.248
   88   3HG2  THR  12          3HG2      THR  12  -1.777  -0.141  -6.623
   89    H    THR  13           H        THR  13   0.191  -2.670  -5.261
   90    HA   THR  13           HA       THR  13   0.852  -5.614  -5.596
   91    HB   THR  13           HB       THR  13   2.669  -3.224  -6.271
   92    HG1  THR  13           1HG      THR  13   1.979  -3.792  -8.388
   93   1HG2  THR  13          1HG2      THR  13   3.946  -5.379  -6.057
   94   2HG2  THR  13          2HG2      THR  13   2.805  -6.177  -7.171
   95   3HG2  THR  13          3HG2      THR  13   3.844  -4.850  -7.748
   96    H    ALA  14           H        ALA  14   1.486  -6.652  -3.844
   97    HA   ALA  14           HA       ALA  14   2.500  -5.396  -1.383
   98   1HB   ALA  14          1HB       ALA  14   2.642  -7.720  -0.506
   99   2HB   ALA  14          2HB       ALA  14   1.106  -7.462  -1.351
  100   3HB   ALA  14          3HB       ALA  14   2.407  -8.390  -2.139
  101    HXT  ALA  14           HC       ALA  14   4.011  -7.557  -3.624
  Start of MODEL   11
    1   1H    ACE   1          1H1       ACE   1   3.729  -2.081  -7.560
    2   2H    ACE   1          2H1       ACE   1   5.405  -1.483  -7.432
    3   3H    ACE   1          3H1       ACE   1   4.810  -2.722  -6.298
    4    H    ILE   2           H        ILE   2   2.493  -0.339  -7.003
    5    HA   ILE   2           HA       ILE   2   3.241   1.376  -4.586
    6    HB   ILE   2           HB       ILE   2   2.117   3.239  -5.437
    7   1HG1  ILE   2          1HG1      ILE   2   1.201   3.255  -7.932
    8   2HG1  ILE   2          2HG1      ILE   2   0.887   1.554  -7.648
    9   1HG2  ILE   2          1HG2      ILE   2   3.423   3.977  -7.303
   10   2HG2  ILE   2          2HG2      ILE   2   4.419   2.998  -6.218
   11   3HG2  ILE   2          3HG2      ILE   2   3.841   2.308  -7.754
   12   1HD1  ILE   2          1HD1      ILE   2  -1.093   3.107  -7.135
   13   2HD1  ILE   2          2HD1      ILE   2  -0.641   2.176  -5.701
   14   3HD1  ILE   2          3HD1      ILE   2  -0.148   3.873  -5.837
   15    H    TRP   3           H        TRP   3   1.691   1.930  -3.152
   16    HA   TRP   3           HA       TRP   3  -0.838   0.261  -2.999
   17   1HB   TRP   3          1HB       TRP   3  -0.445   0.135  -0.526
   18   2HB   TRP   3          2HB       TRP   3   0.612  -0.803  -1.521
   19    HD1  TRP   3           HD       TRP   3   0.790   2.706   0.252
   20    HE1  TRP   3           1HE      TRP   3   3.254   3.283   1.006
   21    HE3  TRP   3           3HE      TRP   3   2.944  -1.349  -1.876
   22    HZ2  TRP   3           2HZ      TRP   3   5.767   2.049   0.468
   23    HZ3  TRP   3           3HZ      TRP   3   5.407  -1.513  -1.902
   24    HH2  TRP   3           HH       TRP   3   6.798   0.155  -0.746
   25    H    GLY   4           H        GLY   4  -2.473   1.610  -3.111
   26   1HA   GLY   4          1HA       GLY   4  -2.347   4.541  -2.957
   27   2HA   GLY   4          2HA       GLY   4  -3.785   3.600  -3.178
   28    H    GLU   5           H        GLU   5  -1.551   4.166  -0.365
   29    HA   GLU   5           HA       GLU   5  -3.501   5.739   1.126
   30   1HB   GLU   5          1HB       GLU   5  -4.065   4.387   3.012
   31   2HB   GLU   5          2HB       GLU   5  -4.729   3.678   1.580
   32   1HG   GLU   5          1HG       GLU   5  -2.294   2.636   3.177
   33   2HG   GLU   5          2HG       GLU   5  -3.910   1.978   3.234
   34    H    SER   6           H        SER   6  -2.261   7.084   2.311
   35    HA   SER   6           HA       SER   6   0.606   6.456   2.807
   36   1HB   SER   6          1HB       SER   6  -0.159   8.712   2.043
   37   2HB   SER   6          2HB       SER   6  -1.015   8.962   3.572
   38    HG   SER   6           HG       SER   6   1.070   9.845   3.581
   39    H    GLY   7           H        GLY   7   0.859   4.949   4.303
   40   1HA   GLY   7          1HA       GLY   7   1.060   5.339   7.081
   41   2HA   GLY   7          2HA       GLY   7  -0.633   4.854   6.935
   42    H    LYS   8           H        LYS   8  -1.081   2.801   5.870
   43    HA   LYS   8           HA       LYS   8   0.918   0.682   6.633
   44   1HB   LYS   8          1HB       LYS   8  -0.789  -0.963   6.332
   45   2HB   LYS   8          2HB       LYS   8  -1.390   0.332   7.340
   46   1HG   LYS   8          1HG       LYS   8  -2.767   1.228   5.433
   47   2HG   LYS   8          2HG       LYS   8  -2.091   0.017   4.343
   48   1HD   LYS   8          1HD       LYS   8  -3.055  -1.830   5.777
   49   2HD   LYS   8          2HD       LYS   8  -3.787  -0.620   6.838
   50   1HE   LYS   8          1HE       LYS   8  -5.153   0.279   4.901
   51   2HE   LYS   8          2HE       LYS   8  -4.378  -0.868   3.801
   52   1HZ   LYS   8          1HZ       LYS   8  -6.524  -1.710   4.594
   53   2HZ   LYS   8          2HZ       LYS   8  -5.317  -2.701   5.124
   54   3HZ   LYS   8          3HZ       LYS   8  -6.033  -1.645   6.168
   55    H    LEU   9           H        LEU   9   1.973  -0.666   5.272
   56    HA   LEU   9           HA       LEU   9   2.044   0.041   2.306
   57   1HB   LEU   9          1HB       LEU   9   3.934  -1.769   3.943
   58   2HB   LEU   9          2HB       LEU   9   4.092  -1.358   2.254
   59    HG   LEU   9           HG       LEU   9   4.476   1.097   2.885
   60   1HD1  LEU   9          1HD1      LEU   9   5.350   1.544   5.224
   61   2HD1  LEU   9          2HD1      LEU   9   3.614   1.252   5.204
   62   3HD1  LEU   9          3HD1      LEU   9   4.718  -0.035   5.754
   63   1HD2  LEU   9          1HD2      LEU   9   6.311  -0.486   2.251
   64   2HD2  LEU   9          2HD2      LEU   9   6.856   0.686   3.461
   65   3HD2  LEU   9          3HD2      LEU   9   6.487  -0.988   3.949
   66    H    ILE  10           H        ILE  10  -0.319  -1.175   2.856
   67    HA   ILE  10           HA       ILE  10  -0.191  -3.597   1.109
   68    HB   ILE  10           HB       ILE  10   0.350  -4.571   3.225
   69   1HG1  ILE  10          1HG1      ILE  10  -0.637  -5.992   1.570
   70   2HG1  ILE  10          2HG1      ILE  10  -1.002  -6.520   3.193
   71   1HG2  ILE  10          1HG2      ILE  10  -1.124  -4.896   5.137
   72   2HG2  ILE  10          2HG2      ILE  10  -0.849  -3.163   4.882
   73   3HG2  ILE  10          3HG2      ILE  10  -2.398  -3.897   4.408
   74   1HD1  ILE  10          1HD1      ILE  10  -2.992  -6.870   1.829
   75   2HD1  ILE  10          2HD1      ILE  10  -3.380  -5.530   2.934
   76   3HD1  ILE  10          3HD1      ILE  10  -2.986  -5.203   1.227
   77   1HN   DNP  11          H         DNP  11  -1.279  -1.845  -0.047
   78    HA   DNP  11           HA       DNP  11  -4.314  -1.966   0.370
   79   1HB   DNP  11          1HB       DNP  11  -2.786   0.350  -0.928
   80   2HB   DNP  11          2HB       DNP  11  -4.520   0.203  -0.835
   81   3HG   DNP  11          HG        DNP  11  -4.559   0.492   1.542
   82    H    THR  12           H        THR  12  -2.031  -1.796  -2.553
   83    HA   THR  12           HA       THR  12  -4.045  -3.562  -3.938
   84    HB   THR  12           HB       THR  12  -4.691  -1.433  -4.749
   85    HG1  THR  12           1HG      THR  12  -4.348  -1.888  -6.939
   86   1HG2  THR  12          1HG2      THR  12  -2.578  -0.031  -4.576
   87   2HG2  THR  12          2HG2      THR  12  -1.914  -0.907  -5.979
   88   3HG2  THR  12          3HG2      THR  12  -3.380   0.071  -6.154
   89    H    THR  13           H        THR  13  -0.905  -2.171  -5.023
   90    HA   THR  13           HA       THR  13   0.140  -5.051  -5.183
   91    HB   THR  13           HB       THR  13   1.333  -2.580  -6.568
   92    HG1  THR  13           1HG      THR  13  -0.806  -3.252  -7.224
   93   1HG2  THR  13          1HG2      THR  13   2.971  -4.487  -6.284
   94   2HG2  THR  13          2HG2      THR  13   1.798  -5.607  -7.023
   95   3HG2  THR  13          3HG2      THR  13   2.493  -4.280  -7.984
   96    H    ALA  14           H        ALA  14   0.730  -5.399  -3.108
   97    HA   ALA  14           HA       ALA  14   2.222  -3.485  -1.412
   98   1HB   ALA  14          1HB       ALA  14   2.252  -5.304   0.262
   99   2HB   ALA  14          2HB       ALA  14   0.640  -5.164  -0.460
  100   3HB   ALA  14          3HB       ALA  14   1.717  -6.493  -0.951
  101    HXT  ALA  14           HC       ALA  14   3.107  -6.514  -2.831
  Start of MODEL   12
    1   1H    ACE   1          1H1       ACE   1   1.778   1.657  -9.625
    2   2H    ACE   1          2H1       ACE   1   1.809  -0.082  -9.246
    3   3H    ACE   1          3H1       ACE   1   0.317   0.851  -8.977
    4    H    ILE   2           H        ILE   2   0.859   2.931  -7.605
    5    HA   ILE   2           HA       ILE   2   2.634   2.237  -5.225
    6    HB   ILE   2           HB       ILE   2   2.556   4.582  -4.569
    7   1HG1  ILE   2          1HG1      ILE   2   1.437   5.494  -7.263
    8   2HG1  ILE   2          2HG1      ILE   2   0.345   5.154  -5.938
    9   1HG2  ILE   2          1HG2      ILE   2   4.203   5.447  -6.181
   10   2HG2  ILE   2          2HG2      ILE   2   4.477   3.724  -5.874
   11   3HG2  ILE   2          3HG2      ILE   2   3.706   4.242  -7.392
   12   1HD1  ILE   2          1HD1      ILE   2   0.889   7.558  -5.929
   13   2HD1  ILE   2          2HD1      ILE   2   1.508   6.802  -4.444
   14   3HD1  ILE   2          3HD1      ILE   2   2.630   7.216  -5.766
   15    H    TRP   3           H        TRP   3   1.883   2.317  -3.198
   16    HA   TRP   3           HA       TRP   3  -0.965   1.696  -2.743
   17   1HB   TRP   3          1HB       TRP   3  -0.289   1.463  -0.301
   18   2HB   TRP   3          2HB       TRP   3   0.207   0.319  -1.507
   19    HD1  TRP   3           HD       TRP   3   2.019   3.541   0.055
   20    HE1  TRP   3           1HE      TRP   3   4.511   2.958   0.643
   21    HE3  TRP   3           3HE      TRP   3   1.900  -1.303  -1.609
   22    HZ2  TRP   3           2HZ      TRP   3   6.087   0.601   0.368
   23    HZ3  TRP   3           3HZ      TRP   3   3.946  -2.671  -1.399
   24    HH2  TRP   3           HH       TRP   3   6.004  -1.738  -0.436
   25    H    GLY   4           H        GLY   4  -2.115   3.424  -3.093
   26   1HA   GLY   4          1HA       GLY   4  -1.731   6.143  -1.853
   27   2HA   GLY   4          2HA       GLY   4  -3.064   5.655  -2.861
   28    H    GLU   5           H        GLU   5  -1.845   4.816   0.466
   29    HA   GLU   5           HA       GLU   5  -4.480   5.628   1.656
   30   1HB   GLU   5          1HB       GLU   5  -4.799   3.495   2.908
   31   2HB   GLU   5          2HB       GLU   5  -5.157   3.393   1.218
   32   1HG   GLU   5          1HG       GLU   5  -2.382   2.465   2.143
   33   2HG   GLU   5          2HG       GLU   5  -3.776   1.511   2.597
   34    H    SER   6           H        SER   6  -3.997   6.799   3.394
   35    HA   SER   6           HA       SER   6  -1.294   6.735   4.628
   36   1HB   SER   6          1HB       SER   6  -2.512   8.864   4.221
   37   2HB   SER   6          2HB       SER   6  -3.774   8.405   5.372
   38    HG   SER   6           HG       SER   6  -2.171   8.312   6.984
   39    H    GLY   7           H        GLY   7  -1.000   4.849   5.640
   40   1HA   GLY   7          1HA       GLY   7  -1.550   4.391   8.384
   41   2HA   GLY   7          2HA       GLY   7  -2.923   3.603   7.594
   42    H    LYS   8           H        LYS   8  -2.468   1.915   6.043
   43    HA   LYS   8           HA       LYS   8  -0.025   0.289   6.776
   44   1HB   LYS   8          1HB       LYS   8  -1.014  -1.620   5.792
   45   2HB   LYS   8          2HB       LYS   8  -2.171  -0.882   6.872
   46   1HG   LYS   8          1HG       LYS   8  -3.503  -0.010   4.935
   47   2HG   LYS   8          2HG       LYS   8  -2.275  -0.558   3.798
   48   1HD   LYS   8          1HD       LYS   8  -2.637  -2.954   4.542
   49   2HD   LYS   8          2HD       LYS   8  -3.955  -2.411   5.589
   50   1HE   LYS   8          1HE       LYS   8  -5.196  -1.507   3.560
   51   2HE   LYS   8          2HE       LYS   8  -3.854  -1.991   2.513
   52   1HZ   LYS   8          1HZ       LYS   8  -5.615  -3.673   2.529
   53   2HZ   LYS   8          2HZ       LYS   8  -4.237  -4.315   3.169
   54   3HZ   LYS   8          3HZ       LYS   8  -5.481  -3.883   4.161
   55    H    LEU   9           H        LEU   9   1.679  -0.017   5.480
   56    HA   LEU   9           HA       LEU   9   1.684   1.196   2.651
   57   1HB   LEU   9          1HB       LEU   9   3.992   0.445   4.565
   58   2HB   LEU   9          2HB       LEU   9   4.225   0.857   2.889
   59    HG   LEU   9           HG       LEU   9   3.384   3.187   3.233
   60   1HD1  LEU   9          1HD1      LEU   9   3.213   4.107   5.585
   61   2HD1  LEU   9          2HD1      LEU   9   1.893   2.995   5.217
   62   3HD1  LEU   9          3HD1      LEU   9   3.248   2.450   6.238
   63   1HD2  LEU   9          1HD2      LEU   9   5.410   3.973   4.422
   64   2HD2  LEU   9          2HD2      LEU   9   5.697   2.344   5.083
   65   3HD2  LEU   9          3HD2      LEU   9   5.809   2.636   3.330
   66    H    ILE  10           H        ILE  10   0.190  -0.886   2.574
   67    HA   ILE  10           HA       ILE  10   1.532  -2.701   0.671
   68    HB   ILE  10           HB       ILE  10   2.315  -3.714   2.715
   69   1HG1  ILE  10          1HG1      ILE  10   2.253  -5.070   0.762
   70   2HG1  ILE  10          2HG1      ILE  10   2.011  -6.015   2.209
   71   1HG2  ILE  10          1HG2      ILE  10   1.021  -5.001   4.317
   72   2HG2  ILE  10          2HG2      ILE  10   0.467  -3.316   4.331
   73   3HG2  ILE  10          3HG2      ILE  10  -0.512  -4.569   3.534
   74   1HD1  ILE  10          1HD1      ILE  10  -0.518  -6.115   1.666
   75   2HD1  ILE  10          2HD1      ILE  10  -0.144  -5.321   0.113
   76   3HD1  ILE  10          3HD1      ILE  10   0.548  -6.911   0.483
   77   1HN   DNP  11          H         DNP  11  -0.163  -1.296  -0.284
   78    HA   DNP  11           HA       DNP  11  -2.970  -2.465  -0.094
   79   1HB   DNP  11          1HB       DNP  11  -2.260   0.094  -1.597
   80   2HB   DNP  11          2HB       DNP  11  -3.855  -0.561  -1.271
   81   3HG   DNP  11          HG        DNP  11  -2.593  -0.145   1.307
   82    H    THR  12           H        THR  12  -0.684  -1.713  -2.896
   83    HA   THR  12           HA       THR  12  -2.334  -3.693  -4.548
   84    HB   THR  12           HB       THR  12  -2.593  -1.462  -5.382
   85    HG1  THR  12           1HG      THR  12  -0.854  -2.999  -6.985
   86   1HG2  THR  12          1HG2      THR  12   0.451  -1.276  -5.894
   87   2HG2  THR  12          2HG2      THR  12  -0.795  -0.155  -6.484
   88   3HG2  THR  12          3HG2      THR  12  -0.467  -0.272  -4.745
   89    H    THR  13           H        THR  13  -0.639  -4.941  -2.859
   90    HA   THR  13           HA       THR  13   1.559  -5.967  -4.722
   91    HB   THR  13           HB       THR  13   1.921  -5.327  -1.726
   92    HG1  THR  13           1HG      THR  13   3.000  -4.183  -4.084
   93   1HG2  THR  13          1HG2      THR  13   3.335  -7.304  -2.391
   94   2HG2  THR  13          2HG2      THR  13   3.984  -6.389  -3.777
   95   3HG2  THR  13          3HG2      THR  13   4.337  -5.865  -2.111
   96    H    ALA  14           H        ALA  14   0.855  -7.927  -5.177
   97    HA   ALA  14           HA       ALA  14  -0.786  -9.590  -3.291
   98   1HB   ALA  14          1HB       ALA  14  -0.944 -11.190  -5.191
   99   2HB   ALA  14          2HB       ALA  14  -1.343  -9.544  -5.713
  100   3HB   ALA  14          3HB       ALA  14   0.239 -10.248  -6.129
  101    HXT  ALA  14           HC       ALA  14   2.168 -10.152  -5.016
  Start of MODEL   13
    1   1H    ACE   1          1H1       ACE   1  -5.784   0.163   8.230
    2   2H    ACE   1          2H1       ACE   1  -4.065  -0.301   8.266
    3   3H    ACE   1          3H1       ACE   1  -4.669   0.811   7.001
    4    H    ILE   2           H        ILE   2  -3.357  -1.130   5.968
    5    HA   ILE   2           HA       ILE   2  -5.249  -3.357   5.145
    6    HB   ILE   2           HB       ILE   2  -4.291  -3.183   2.792
    7   1HG1  ILE   2          1HG1      ILE   2  -3.643  -0.843   1.981
    8   2HG1  ILE   2          2HG1      ILE   2  -3.237  -0.426   3.633
    9   1HG2  ILE   2          1HG2      ILE   2  -6.594  -2.471   3.382
   10   2HG2  ILE   2          2HG2      ILE   2  -6.015  -0.816   3.685
   11   3HG2  ILE   2          3HG2      ILE   2  -5.920  -1.517   2.050
   12   1HD1  ILE   2          1HD1      ILE   2  -1.967  -2.723   1.977
   13   2HD1  ILE   2          2HD1      ILE   2  -1.243  -1.122   2.252
   14   3HD1  ILE   2          3HD1      ILE   2  -1.449  -2.243   3.613
   15    H    TRP   3           H        TRP   3  -4.296  -5.310   4.468
   16    HA   TRP   3           HA       TRP   3  -2.367  -6.390   6.121
   17   1HB   TRP   3          1HB       TRP   3  -2.203  -8.377   4.704
   18   2HB   TRP   3          2HB       TRP   3  -3.839  -7.817   4.886
   19    HD1  TRP   3           HD       TRP   3  -5.259  -7.378   2.675
   20    HE1  TRP   3           1HE      TRP   3  -4.883  -7.560   0.080
   21    HE3  TRP   3           3HE      TRP   3  -0.219  -8.215   2.870
   22    HZ2  TRP   3           2HZ      TRP   3  -2.571  -7.960  -1.540
   23    HZ3  TRP   3           3HZ      TRP   3   1.016  -8.521   0.754
   24    HH2  TRP   3           HH       TRP   3  -0.139  -8.388  -1.417
   25    H    GLY   4           H        GLY   4  -1.411  -4.973   3.194
   26   1HA   GLY   4          1HA       GLY   4   1.396  -4.539   4.055
   27   2HA   GLY   4          2HA       GLY   4   1.372  -5.924   2.967
   28    H    GLU   5           H        GLU   5   0.202  -5.477   0.700
   29    HA   GLU   5           HA       GLU   5   0.061  -2.588  -0.023
   30   1HB   GLU   5          1HB       GLU   5   2.531  -3.668  -0.399
   31   2HB   GLU   5          2HB       GLU   5   1.794  -4.400  -1.798
   32   1HG   GLU   5          1HG       GLU   5   2.771  -2.379  -2.593
   33   2HG   GLU   5          2HG       GLU   5   1.052  -2.020  -2.535
   34    H    SER   6           H        SER   6  -1.919  -2.519  -0.717
   35    HA   SER   6           HA       SER   6  -2.898  -4.503  -2.839
   36   1HB   SER   6          1HB       SER   6  -5.122  -4.607  -1.787
   37   2HB   SER   6          2HB       SER   6  -3.863  -5.256  -0.743
   38    HG   SER   6           HG       SER   6  -5.325  -3.898   0.350
   39    H    GLY   7           H        GLY   7  -3.081  -3.340  -4.603
   40   1HA   GLY   7          1HA       GLY   7  -4.339  -1.830  -6.053
   41   2HA   GLY   7          2HA       GLY   7  -4.889  -0.896  -4.688
   42    H    LYS   8           H        LYS   8  -2.982   0.276  -3.525
   43    HA   LYS   8           HA       LYS   8  -1.897   2.190  -5.447
   44   1HB   LYS   8          1HB       LYS   8  -0.990   3.424  -3.575
   45   2HB   LYS   8          2HB       LYS   8  -2.644   2.940  -3.291
   46   1HG   LYS   8          1HG       LYS   8  -1.796   1.059  -1.757
   47   2HG   LYS   8          2HG       LYS   8  -0.148   1.636  -2.003
   48   1HD   LYS   8          1HD       LYS   8  -0.759   3.880  -1.045
   49   2HD   LYS   8          2HD       LYS   8  -2.437   3.357  -0.852
   50   1HE   LYS   8          1HE       LYS   8  -1.664   1.513   0.749
   51   2HE   LYS   8          2HE       LYS   8   0.001   2.086   0.585
   52   1HZ   LYS   8          1HZ       LYS   8  -1.084   3.066   2.533
   53   2HZ   LYS   8          2HZ       LYS   8  -0.735   4.270   1.453
   54   3HZ   LYS   8          3HZ       LYS   8  -2.282   3.725   1.612
   55    H    LEU   9           H        LEU   9  -0.023   2.418  -6.402
   56    HA   LEU   9           HA       LEU   9   2.063   0.336  -6.209
   57   1HB   LEU   9          1HB       LEU   9   1.291   1.513  -8.387
   58   2HB   LEU   9          2HB       LEU   9   2.048   2.964  -7.817
   59    HG   LEU   9           HG       LEU   9   4.235   1.174  -7.751
   60   1HD1  LEU   9          1HD1      LEU   9   4.240  -0.116  -9.880
   61   2HD1  LEU   9          2HD1      LEU   9   2.910  -0.682  -8.851
   62   3HD1  LEU   9          3HD1      LEU   9   2.576   0.382 -10.240
   63   1HD2  LEU   9          1HD2      LEU   9   3.361   2.912 -10.140
   64   2HD2  LEU   9          2HD2      LEU   9   4.269   3.471  -8.713
   65   3HD2  LEU   9          3HD2      LEU   9   5.005   2.301  -9.824
   66    H    ILE  10           H        ILE  10   1.783   3.243  -4.522
   67    HA   ILE  10           HA       ILE  10   4.711   3.272  -3.795
   68    HB   ILE  10           HB       ILE  10   4.424   5.320  -4.933
   69   1HG1  ILE  10          1HG1      ILE  10   5.273   6.911  -3.241
   70   2HG1  ILE  10          2HG1      ILE  10   4.700   5.898  -1.925
   71   1HG2  ILE  10          1HG2      ILE  10   3.022   7.214  -4.232
   72   2HG2  ILE  10          2HG2      ILE  10   1.985   5.829  -4.615
   73   3HG2  ILE  10          3HG2      ILE  10   2.293   6.265  -2.917
   74   1HD1  ILE  10          1HD1      ILE  10   6.364   4.117  -2.506
   75   2HD1  ILE  10          2HD1      ILE  10   6.854   5.007  -3.969
   76   3HD1  ILE  10          3HD1      ILE  10   7.190   5.677  -2.351
   77   1HN   DNP  11          H         DNP  11   4.472   1.926  -1.995
   78    HA   DNP  11           HA       DNP  11   2.180   1.842  -0.230
   79   1HB   DNP  11          1HB       DNP  11   4.940   0.574   0.082
   80   2HB   DNP  11          2HB       DNP  11   3.537   0.199   1.055
   81   3HG   DNP  11          HG        DNP  11   4.142  -0.928  -1.542
   82    H    THR  12           H        THR  12   2.413   4.369   0.272
   83    HA   THR  12           HA       THR  12   4.201   5.243   2.303
   84    HB   THR  12           HB       THR  12   2.597   7.095   2.787
   85    HG1  THR  12           1HG      THR  12   0.758   7.202   1.446
   86   1HG2  THR  12          1HG2      THR  12   2.646   8.174   0.565
   87   2HG2  THR  12          2HG2      THR  12   4.182   7.324   0.847
   88   3HG2  THR  12          3HG2      THR  12   2.957   6.618  -0.238
   89    H    THR  13           H        THR  13   0.779   4.377   3.015
   90    HA   THR  13           HA       THR  13   1.632   3.536   5.844
   91    HB   THR  13           HB       THR  13  -0.762   3.841   6.481
   92    HG1  THR  13           1HG      THR  13  -2.012   5.158   5.108
   93   1HG2  THR  13          1HG2      THR  13   0.521   6.423   5.393
   94   2HG2  THR  13          2HG2      THR  13  -0.750   6.313   6.635
   95   3HG2  THR  13          3HG2      THR  13   0.876   5.676   6.971
   96    H    ALA  14           H        ALA  14   2.099   1.432   5.669
   97    HA   ALA  14           HA       ALA  14   0.496  -0.480   3.979
   98   1HB   ALA  14          1HB       ALA  14   2.965  -0.678   4.046
   99   2HB   ALA  14          2HB       ALA  14   2.930  -0.980   5.805
  100   3HB   ALA  14          3HB       ALA  14   2.202  -2.148   4.679
  101    HXT  ALA  14           HC       ALA  14  -1.336   0.064   5.095
  Start of MODEL   14
    1   1H    ACE   1          1H1       ACE   1  -2.504   1.368   6.955
    2   2H    ACE   1          2H1       ACE   1  -2.937   0.732   8.562
    3   3H    ACE   1          3H1       ACE   1  -1.433   0.194   7.775
    4    H    ILE   2           H        ILE   2  -1.892  -0.640   5.464
    5    HA   ILE   2           HA       ILE   2  -4.351  -2.433   5.345
    6    HB   ILE   2           HB       ILE   2  -3.932  -2.629   2.896
    7   1HG1  ILE   2          1HG1      ILE   2  -1.927  -0.322   2.987
    8   2HG1  ILE   2          2HG1      ILE   2  -1.396  -1.992   3.006
    9   1HG2  ILE   2          1HG2      ILE   2  -5.590  -0.998   3.771
   10   2HG2  ILE   2          2HG2      ILE   2  -4.357   0.284   3.749
   11   3HG2  ILE   2          3HG2      ILE   2  -4.889  -0.477   2.231
   12   1HD1  ILE   2          1HD1      ILE   2  -3.101  -0.773   0.740
   13   2HD1  ILE   2          2HD1      ILE   2  -1.362  -1.137   0.694
   14   3HD1  ILE   2          3HD1      ILE   2  -2.540  -2.463   0.827
   15    H    TRP   3           H        TRP   3  -4.078  -4.612   4.680
   16    HA   TRP   3           HA       TRP   3  -2.199  -6.191   5.915
   17   1HB   TRP   3          1HB       TRP   3  -2.836  -8.115   4.594
   18   2HB   TRP   3          2HB       TRP   3  -4.228  -7.126   4.925
   19    HD1  TRP   3           HD       TRP   3  -5.645  -6.195   2.805
   20    HE1  TRP   3           1HE      TRP   3  -5.557  -6.455   0.190
   21    HE3  TRP   3           3HE      TRP   3  -1.154  -8.631   2.612
   22    HZ2  TRP   3           2HZ      TRP   3  -3.659  -7.618  -1.600
   23    HZ3  TRP   3           3HZ      TRP   3  -0.256  -9.295   0.408
   24    HH2  TRP   3           HH       TRP   3  -1.484  -8.787  -1.666
   25    H    GLY   4           H        GLY   4  -1.528  -4.965   2.827
   26   1HA   GLY   4          1HA       GLY   4   1.414  -5.212   3.092
   27   2HA   GLY   4          2HA       GLY   4   0.849  -6.499   2.023
   28    H    GLU   5           H        GLU   5  -0.293  -5.774  -0.108
   29    HA   GLU   5           HA       GLU   5  -0.367  -2.856  -0.602
   30   1HB   GLU   5          1HB       GLU   5   2.041  -4.066  -1.244
   31   2HB   GLU   5          2HB       GLU   5   1.167  -4.461  -2.696
   32   1HG   GLU   5          1HG       GLU   5   2.318  -2.399  -3.119
   33   2HG   GLU   5          2HG       GLU   5   0.617  -1.972  -2.982
   34    H    SER   6           H        SER   6  -2.205  -2.470  -1.464
   35    HA   SER   6           HA       SER   6  -3.370  -4.163  -3.684
   36   1HB   SER   6          1HB       SER   6  -5.586  -4.435  -2.599
   37   2HB   SER   6          2HB       SER   6  -4.320  -5.294  -1.733
   38    HG   SER   6           HG       SER   6  -5.261  -2.703  -1.041
   39    H    GLY   7           H        GLY   7  -3.593  -2.650  -5.176
   40   1HA   GLY   7          1HA       GLY   7  -4.908  -0.850  -6.213
   41   2HA   GLY   7          2HA       GLY   7  -5.301  -0.169  -4.655
   42    H    LYS   8           H        LYS   8  -3.272   0.680  -3.441
   43    HA   LYS   8           HA       LYS   8  -2.104   2.794  -5.112
   44   1HB   LYS   8          1HB       LYS   8  -1.056   3.683  -3.122
   45   2HB   LYS   8          2HB       LYS   8  -2.746   3.322  -2.866
   46   1HG   LYS   8          1HG       LYS   8  -2.112   1.230  -1.569
   47   2HG   LYS   8          2HG       LYS   8  -0.404   1.584  -1.828
   48   1HD   LYS   8          1HD       LYS   8  -0.613   3.752  -0.599
   49   2HD   LYS   8          2HD       LYS   8  -2.350   3.502  -0.393
   50   1HE   LYS   8          1HE       LYS   8  -1.909   1.420   0.979
   51   2HE   LYS   8          2HE       LYS   8  -0.167   1.630   0.771
   52   1HZ   LYS   8          1HZ       LYS   8  -0.380   3.816   1.897
   53   2HZ   LYS   8          2HZ       LYS   8  -1.995   3.578   2.117
   54   3HZ   LYS   8          3HZ       LYS   8  -0.912   2.591   2.873
   55    H    LEU   9           H        LEU   9  -0.239   2.975  -6.101
   56    HA   LEU   9           HA       LEU   9   1.659   0.722  -6.233
   57   1HB   LEU   9          1HB       LEU   9   0.955   2.241  -8.214
   58   2HB   LEU   9          2HB       LEU   9   1.853   3.531  -7.483
   59    HG   LEU   9           HG       LEU   9   3.867   1.562  -7.721
   60   1HD1  LEU   9          1HD1      LEU   9   2.093   1.257 -10.238
   61   2HD1  LEU   9          2HD1      LEU   9   3.711   0.571 -10.000
   62   3HD1  LEU   9          3HD1      LEU   9   2.356  -0.007  -9.011
   63   1HD2  LEU   9          1HD2      LEU   9   4.092   3.954  -8.376
   64   2HD2  LEU   9          2HD2      LEU   9   4.696   2.883  -9.653
   65   3HD2  LEU   9          3HD2      LEU   9   3.108   3.673  -9.834
   66    H    ILE  10           H        ILE  10   1.673   3.389  -4.172
   67    HA   ILE  10           HA       ILE  10   4.601   3.058  -3.523
   68    HB   ILE  10           HB       ILE  10   4.480   5.249  -4.413
   69   1HG1  ILE  10          1HG1      ILE  10   5.503   6.547  -2.564
   70   2HG1  ILE  10          2HG1      ILE  10   4.890   5.414  -1.370
   71   1HG2  ILE  10          1HG2      ILE  10   3.280   7.163  -3.448
   72   2HG2  ILE  10          2HG2      ILE  10   2.107   5.934  -3.950
   73   3HG2  ILE  10          3HG2      ILE  10   2.498   6.137  -2.226
   74   1HD1  ILE  10          1HD1      ILE  10   7.337   5.063  -1.927
   75   2HD1  ILE  10          2HD1      ILE  10   6.382   3.606  -2.252
   76   3HD1  ILE  10          3HD1      ILE  10   6.897   4.646  -3.604
   77   1HN   DNP  11          H         DNP  11   4.250   1.523  -1.896
   78    HA   DNP  11           HA       DNP  11   1.992   1.450  -0.085
   79   1HB   DNP  11          1HB       DNP  11   4.623  -0.091   0.067
   80   2HB   DNP  11          2HB       DNP  11   3.157  -0.467   0.941
   81   3HG   DNP  11          HG        DNP  11   3.790  -1.304  -1.758
   82    H    THR  12           H        THR  12   2.503   3.887   0.666
   83    HA   THR  12           HA       THR  12   4.422   4.348   2.714
   84    HB   THR  12           HB       THR  12   3.076   6.339   3.388
   85    HG1  THR  12           1HG      THR  12   1.253   6.794   2.096
   86   1HG2  THR  12          1HG2      THR  12   3.247   7.594   1.275
   87   2HG2  THR  12          2HG2      THR  12   4.656   6.522   1.434
   88   3HG2  THR  12          3HG2      THR  12   3.327   6.090   0.328
   89    H    THR  13           H        THR  13   0.932   3.954   3.501
   90    HA   THR  13           HA       THR  13   1.730   2.941   6.279
   91    HB   THR  13           HB       THR  13  -0.672   3.267   6.899
   92    HG1  THR  13           1HG      THR  13  -1.864   4.662   5.564
   93   1HG2  THR  13          1HG2      THR  13   0.716   5.849   5.950
   94   2HG2  THR  13          2HG2      THR  13  -0.589   5.726   7.155
   95   3HG2  THR  13          3HG2      THR  13   1.004   5.023   7.502
   96    H    ALA  14           H        ALA  14   2.184   0.861   6.037
   97    HA   ALA  14           HA       ALA  14  -0.030  -1.059   5.157
   98   1HB   ALA  14          1HB       ALA  14   1.473  -0.901   3.195
   99   2HB   ALA  14          2HB       ALA  14   2.897  -1.282   4.193
  100   3HB   ALA  14          3HB       ALA  14   1.616  -2.498   3.955
  101    HXT  ALA  14           HC       ALA  14   3.231  -1.506   6.146
  Start of MODEL   15
    1   1H    ACE   1          1H1       ACE   1  -8.590 -10.000  -3.972
    2   2H    ACE   1          2H1       ACE   1  -9.244  -9.220  -2.512
    3   3H    ACE   1          3H1       ACE   1  -9.378  -8.409  -4.102
    4    H    ILE   2           H        ILE   2  -8.370  -6.868  -2.339
    5    HA   ILE   2           HA       ILE   2  -5.338  -6.809  -2.781
    6    HB   ILE   2           HB       ILE   2  -7.118  -4.378  -2.321
    7   1HG1  ILE   2          1HG1      ILE   2  -7.714  -5.197  -4.537
    8   2HG1  ILE   2          2HG1      ILE   2  -6.820  -3.707  -4.671
    9   1HG2  ILE   2          1HG2      ILE   2  -5.150  -2.993  -3.055
   10   2HG2  ILE   2          2HG2      ILE   2  -4.853  -3.867  -1.552
   11   3HG2  ILE   2          3HG2      ILE   2  -4.138  -4.459  -3.068
   12   1HD1  ILE   2          1HD1      ILE   2  -6.124  -5.315  -6.440
   13   2HD1  ILE   2          2HD1      ILE   2  -4.738  -5.006  -5.370
   14   3HD1  ILE   2          3HD1      ILE   2  -5.657  -6.527  -5.226
   15    H    TRP   3           H        TRP   3  -4.062  -6.456  -1.061
   16    HA   TRP   3           HA       TRP   3  -4.911  -7.275   1.562
   17   1HB   TRP   3          1HB       TRP   3  -2.731  -7.066   2.392
   18   2HB   TRP   3          2HB       TRP   3  -2.590  -7.589   0.744
   19    HD1  TRP   3           HD       TRP   3  -1.083  -6.022  -0.927
   20    HE1  TRP   3           1HE      TRP   3   0.499  -3.950  -0.613
   21    HE3  TRP   3           3HE      TRP   3  -2.472  -4.962   3.873
   22    HZ2  TRP   3           2HZ      TRP   3   1.050  -2.232   1.601
   23    HZ3  TRP   3           3HZ      TRP   3  -1.308  -3.140   5.068
   24    HH2  TRP   3           HH       TRP   3   0.426  -1.797   3.949
   25    H    GLY   4           H        GLY   4  -4.357  -4.050   0.595
   26   1HA   GLY   4          1HA       GLY   4  -6.239  -2.515   1.990
   27   2HA   GLY   4          2HA       GLY   4  -5.110  -2.854   3.302
   28    H    GLU   5           H        GLU   5  -5.047  -1.624  -0.149
   29    HA   GLU   5           HA       GLU   5  -3.067   0.522   0.715
   30   1HB   GLU   5          1HB       GLU   5  -1.833  -1.547  -0.034
   31   2HB   GLU   5          2HB       GLU   5  -2.602  -1.465  -1.609
   32   1HG   GLU   5          1HG       GLU   5  -1.436   0.619  -2.175
   33   2HG   GLU   5          2HG       GLU   5  -0.947   0.902  -0.514
   34    H    SER   6           H        SER   6  -4.620   2.057   0.441
   35    HA   SER   6           HA       SER   6  -5.345   2.804  -2.425
   36   1HB   SER   6          1HB       SER   6  -7.472   2.510  -0.207
   37   2HB   SER   6          2HB       SER   6  -7.729   3.330  -1.751
   38    HG   SER   6           HG       SER   6  -8.376   1.161  -1.792
   39    H    GLY   7           H        GLY   7  -4.058   4.550  -2.387
   40   1HA   GLY   7          1HA       GLY   7  -4.769   7.128  -1.755
   41   2HA   GLY   7          2HA       GLY   7  -4.236   6.643  -0.152
   42    H    LYS   8           H        LYS   8  -2.036   6.416   0.232
   43    HA   LYS   8           HA       LYS   8  -0.176   7.680  -1.800
   44   1HB   LYS   8          1HB       LYS   8  -0.288   8.443   0.646
   45   2HB   LYS   8          2HB       LYS   8   0.422   6.904   1.121
   46   1HG   LYS   8          1HG       LYS   8   2.448   7.470  -0.381
   47   2HG   LYS   8          2HG       LYS   8   1.699   9.022  -0.746
   48   1HD   LYS   8          1HD       LYS   8   1.746   9.646   1.697
   49   2HD   LYS   8          2HD       LYS   8   2.428   8.067   2.103
   50   1HE   LYS   8          1HE       LYS   8   4.479   8.580   0.680
   51   2HE   LYS   8          2HE       LYS   8   3.804  10.166   0.280
   52   1HZ   LYS   8          1HZ       LYS   8   5.346  10.306   2.162
   53   2HZ   LYS   8          2HZ       LYS   8   3.832  10.714   2.676
   54   3HZ   LYS   8          3HZ       LYS   8   4.458   9.236   3.050
   55    H    LEU   9           H        LEU   9   1.227   6.506  -2.958
   56    HA   LEU   9           HA       LEU   9   1.291   3.511  -2.721
   57   1HB   LEU   9          1HB       LEU   9   2.550   5.432  -4.776
   58   2HB   LEU   9          2HB       LEU   9   2.786   3.705  -4.797
   59    HG   LEU   9           HG       LEU   9   0.362   3.274  -5.230
   60   1HD1  LEU   9          1HD1      LEU   9   0.069   6.351  -5.415
   61   2HD1  LEU   9          2HD1      LEU   9  -1.122   5.169  -6.009
   62   3HD1  LEU   9          3HD1      LEU   9  -0.782   5.272  -4.280
   63   1HD2  LEU   9          1HD2      LEU   9   1.714   5.195  -7.223
   64   2HD2  LEU   9          2HD2      LEU   9   2.015   3.446  -7.085
   65   3HD2  LEU   9          3HD2      LEU   9   0.420   4.028  -7.590
   66    H    ILE  10           H        ILE  10   2.271   3.560  -0.611
   67    HA   ILE  10           HA       ILE  10   5.265   3.063  -0.828
   68    HB   ILE  10           HB       ILE  10   5.501   3.968   1.558
   69   1HG1  ILE  10          1HG1      ILE  10   4.219   6.146   2.026
   70   2HG1  ILE  10          2HG1      ILE  10   2.999   5.624   0.884
   71   1HG2  ILE  10          1HG2      ILE  10   5.207   6.022  -0.705
   72   2HG2  ILE  10          2HG2      ILE  10   6.216   6.180   0.754
   73   3HG2  ILE  10          3HG2      ILE  10   6.602   4.946  -0.454
   74   1HD1  ILE  10          1HD1      ILE  10   2.399   5.204   3.293
   75   2HD1  ILE  10          2HD1      ILE  10   2.428   3.683   2.376
   76   3HD1  ILE  10          3HD1      ILE  10   3.785   4.103   3.463
   77   1HN   DNP  11          H         DNP  11   3.921   1.062  -1.302
   78    HA   DNP  11           HA       DNP  11   3.054  -0.488   1.155
   79   1HB   DNP  11          1HB       DNP  11   2.875  -1.114  -1.841
   80   2HB   DNP  11          2HB       DNP  11   2.359  -2.211  -0.565
   81   3HG   DNP  11          HG        DNP  11   0.982   0.188   0.078
   82    H    THR  12           H        THR  12   5.571  -0.301   1.845
   83    HA   THR  12           HA       THR  12   7.406  -2.167   0.667
   84    HB   THR  12           HB       THR  12   8.069  -0.235   2.015
   85    HG1  THR  12           1HG      THR  12   9.723  -1.357   3.110
   86   1HG2  THR  12          1HG2      THR  12   7.371  -1.853   4.554
   87   2HG2  THR  12          2HG2      THR  12   8.241  -0.303   4.484
   88   3HG2  THR  12          3HG2      THR  12   6.527  -0.377   4.021
   89    H    THR  13           H        THR  13   4.938  -2.889   3.053
   90    HA   THR  13           HA       THR  13   5.576  -5.796   2.831
   91    HB   THR  13           HB       THR  13   7.027  -5.204   4.728
   92    HG1  THR  13           1HG      THR  13   4.830  -6.785   5.517
   93   1HG2  THR  13          1HG2      THR  13   6.163  -4.795   7.013
   94   2HG2  THR  13          2HG2      THR  13   5.724  -3.425   5.969
   95   3HG2  THR  13          3HG2      THR  13   4.497  -4.641   6.416
   96    H    ALA  14           H        ALA  14   3.807  -6.995   2.810
   97    HA   ALA  14           HA       ALA  14   1.131  -5.652   2.915
   98   1HB   ALA  14          1HB       ALA  14   1.656  -7.179   1.040
   99   2HB   ALA  14          2HB       ALA  14   1.863  -8.550   2.164
  100   3HB   ALA  14          3HB       ALA  14   0.269  -7.783   1.965
  101    HXT  ALA  14           HC       ALA  14   0.717  -5.212   4.846
  Start of MODEL   16
    1   1H    ACE   1          1H1       ACE   1  -9.730  -8.706  -2.680
    2   2H    ACE   1          2H1       ACE   1  -9.855  -7.874  -4.260
    3   3H    ACE   1          3H1       ACE   1  -9.142  -9.502  -4.159
    4    H    ILE   2           H        ILE   2  -8.741  -6.400  -2.502
    5    HA   ILE   2           HA       ILE   2  -5.719  -6.479  -3.009
    6    HB   ILE   2           HB       ILE   2  -7.373  -3.973  -2.481
    7   1HG1  ILE   2          1HG1      ILE   2  -8.050  -4.735  -4.694
    8   2HG1  ILE   2          2HG1      ILE   2  -7.089  -3.288  -4.829
    9   1HG2  ILE   2          1HG2      ILE   2  -5.356  -2.674  -3.239
   10   2HG2  ILE   2          2HG2      ILE   2  -5.072  -3.579  -1.752
   11   3HG2  ILE   2          3HG2      ILE   2  -4.416  -4.186  -3.289
   12   1HD1  ILE   2          1HD1      ILE   2  -6.505  -4.905  -6.630
   13   2HD1  ILE   2          2HD1      ILE   2  -5.085  -4.676  -5.585
   14   3HD1  ILE   2          3HD1      ILE   2  -6.075  -6.153  -5.440
   15    H    TRP   3           H        TRP   3  -4.391  -6.207  -1.315
   16    HA   TRP   3           HA       TRP   3  -5.222  -7.026   1.314
   17   1HB   TRP   3          1HB       TRP   3  -3.017  -6.940   2.098
   18   2HB   TRP   3          2HB       TRP   3  -2.941  -7.448   0.441
   19    HD1  TRP   3           HD       TRP   3  -1.387  -5.948  -1.243
   20    HE1  TRP   3           1HE      TRP   3   0.327  -3.983  -0.933
   21    HE3  TRP   3           3HE      TRP   3  -2.615  -4.874   3.597
   22    HZ2  TRP   3           2HZ      TRP   3   1.028  -2.338   1.292
   23    HZ3  TRP   3           3HZ      TRP   3  -1.309  -3.154   4.795
   24    HH2  TRP   3           HH       TRP   3   0.484  -1.905   3.660
   25    H    GLY   4           H        GLY   4  -4.519  -3.816   0.388
   26   1HA   GLY   4          1HA       GLY   4  -6.293  -2.212   1.842
   27   2HA   GLY   4          2HA       GLY   4  -5.167  -2.638   3.130
   28    H    GLU   5           H        GLU   5  -5.085  -1.333  -0.293
   29    HA   GLU   5           HA       GLU   5  -2.985   0.687   0.597
   30   1HB   GLU   5          1HB       GLU   5  -1.865  -1.411  -0.231
   31   2HB   GLU   5          2HB       GLU   5  -2.660  -1.254  -1.788
   32   1HG   GLU   5          1HG       GLU   5  -1.407   0.777  -2.336
   33   2HG   GLU   5          2HG       GLU   5  -0.889   1.018  -0.679
   34    H    SER   6           H        SER   6  -4.497   2.285   0.415
   35    HA   SER   6           HA       SER   6  -5.166   3.212  -2.403
   36   1HB   SER   6          1HB       SER   6  -7.369   2.864  -0.266
   37   2HB   SER   6          2HB       SER   6  -7.553   3.730  -1.793
   38    HG   SER   6           HG       SER   6  -6.841   1.719  -2.817
   39    H    GLY   7           H        GLY   7  -3.801   4.894  -2.190
   40   1HA   GLY   7          1HA       GLY   7  -4.469   7.457  -1.431
   41   2HA   GLY   7          2HA       GLY   7  -4.011   6.855   0.156
   42    H    LYS   8           H        LYS   8  -1.837   6.476   0.590
   43    HA   LYS   8           HA       LYS   8   0.146   7.835  -1.256
   44   1HB   LYS   8          1HB       LYS   8  -0.022   8.373   1.246
   45   2HB   LYS   8          2HB       LYS   8   0.607   6.768   1.596
   46   1HG   LYS   8          1HG       LYS   8   2.705   7.383   0.212
   47   2HG   LYS   8          2HG       LYS   8   2.035   8.995  -0.016
   48   1HD   LYS   8          1HD       LYS   8   2.025   9.368   2.479
   49   2HD   LYS   8          2HD       LYS   8   2.629   7.728   2.741
   50   1HE   LYS   8          1HE       LYS   8   4.744   8.294   1.435
   51   2HE   LYS   8          2HE       LYS   8   4.147   9.941   1.185
   52   1HZ   LYS   8          1HZ       LYS   8   4.119  10.235   3.626
   53   2HZ   LYS   8          2HZ       LYS   8   4.674   8.700   3.858
   54   3HZ   LYS   8          3HZ       LYS   8   5.632   9.819   3.114
   55    H    LEU   9           H        LEU   9   1.506   6.700  -2.500
   56    HA   LEU   9           HA       LEU   9   1.451   3.695  -2.508
   57   1HB   LEU   9          1HB       LEU   9   2.813   5.724  -4.383
   58   2HB   LEU   9          2HB       LEU   9   2.987   3.998  -4.542
   59    HG   LEU   9           HG       LEU   9   0.556   3.693  -5.039
   60   1HD1  LEU   9          1HD1      LEU   9   0.379   6.784  -4.981
   61   2HD1  LEU   9          2HD1      LEU   9  -0.845   5.698  -5.682
   62   3HD1  LEU   9          3HD1      LEU   9  -0.529   5.651  -3.947
   63   1HD2  LEU   9          1HD2      LEU   9   2.009   5.715  -6.853
   64   2HD2  LEU   9          2HD2      LEU   9   2.244   3.950  -6.853
   65   3HD2  LEU   9          3HD2      LEU   9   0.680   4.630  -7.330
   66    H    ILE  10           H        ILE  10   2.399   3.524  -0.392
   67    HA   ILE  10           HA       ILE  10   5.377   2.935  -0.615
   68    HB   ILE  10           HB       ILE  10   5.604   3.608   1.847
   69   1HG1  ILE  10          1HG1      ILE  10   4.390   5.781   2.494
   70   2HG1  ILE  10          2HG1      ILE  10   3.171   5.405   1.295
   71   1HG2  ILE  10          1HG2      ILE  10   5.418   5.869  -0.223
   72   2HG2  ILE  10          2HG2      ILE  10   6.407   5.859   1.258
   73   3HG2  ILE  10          3HG2      ILE  10   6.772   4.726  -0.052
   74   1HD1  ILE  10          1HD1      ILE  10   2.523   4.794   3.649
   75   2HD1  ILE  10          2HD1      ILE  10   2.513   3.360   2.600
   76   3HD1  ILE  10          3HD1      ILE  10   3.868   3.634   3.736
   77   1HN   DNP  11          H         DNP  11   3.968   1.041  -1.294
   78    HA   DNP  11           HA       DNP  11   3.004  -0.701   0.989
   79   1HB   DNP  11          1HB       DNP  11   2.874  -1.052  -2.056
   80   2HB   DNP  11          2HB       DNP  11   2.282  -2.230  -0.889
   81   3HG   DNP  11          HG        DNP  11   1.012   0.220  -0.117
   82    H    THR  12           H        THR  12   5.517  -0.662   1.733
   83    HA   THR  12           HA       THR  12   7.289  -2.511   0.411
   84    HB   THR  12           HB       THR  12   8.055  -0.706   1.863
   85    HG1  THR  12           1HG      THR  12   9.303  -2.547   1.396
   86   1HG2  THR  12          1HG2      THR  12   7.246  -2.404   4.313
   87   2HG2  THR  12          2HG2      THR  12   8.210  -0.910   4.324
   88   3HG2  THR  12          3HG2      THR  12   6.497  -0.853   3.852
   89    H    THR  13           H        THR  13   4.826  -3.259   2.816
   90    HA   THR  13           HA       THR  13   5.273  -6.170   2.352
   91    HB   THR  13           HB       THR  13   6.849  -5.807   4.213
   92    HG1  THR  13           1HG      THR  13   5.984  -7.509   5.453
   93   1HG2  THR  13          1HG2      THR  13   6.120  -5.527   6.562
   94   2HG2  THR  13          2HG2      THR  13   5.695  -4.064   5.646
   95   3HG2  THR  13          3HG2      THR  13   4.436  -5.256   6.065
   96    H    ALA  14           H        ALA  14   3.441  -7.259   2.343
   97    HA   ALA  14           HA       ALA  14   0.862  -5.791   2.638
   98   1HB   ALA  14          1HB       ALA  14   1.217  -7.320   0.716
   99   2HB   ALA  14          2HB       ALA  14   1.372  -8.721   1.808
  100   3HB   ALA  14          3HB       ALA  14  -0.173  -7.845   1.680
  101    HXT  ALA  14           HC       ALA  14   2.139  -8.675   4.049
  Start of MODEL   17
    1   1H    ACE   1          1H1       ACE   1  -6.911  -9.266  -0.599
    2   2H    ACE   1          2H1       ACE   1  -6.008 -10.348   0.489
    3   3H    ACE   1          3H1       ACE   1  -7.049  -9.077   1.176
    4    H    ILE   2           H        ILE   2  -6.485  -6.858   0.128
    5    HA   ILE   2           HA       ILE   2  -3.477  -6.421  -0.083
    6    HB   ILE   2           HB       ILE   2  -5.617  -4.357  -0.711
    7   1HG1  ILE   2          1HG1      ILE   2  -5.925  -6.113  -2.377
    8   2HG1  ILE   2          2HG1      ILE   2  -5.227  -4.703  -3.128
    9   1HG2  ILE   2          1HG2      ILE   2  -3.816  -3.116  -1.939
   10   2HG2  ILE   2          2HG2      ILE   2  -3.505  -3.232  -0.205
   11   3HG2  ILE   2          3HG2      ILE   2  -2.609  -4.274  -1.333
   12   1HD1  ILE   2          1HD1      ILE   2  -4.183  -6.796  -4.007
   13   2HD1  ILE   2          2HD1      ILE   2  -2.949  -5.830  -3.171
   14   3HD1  ILE   2          3HD1      ILE   2  -3.646  -7.264  -2.377
   15    H    TRP   3           H        TRP   3  -2.437  -5.303   1.397
   16    HA   TRP   3           HA       TRP   3  -3.496  -5.015   4.066
   17   1HB   TRP   3          1HB       TRP   3  -1.420  -4.590   4.881
   18   2HB   TRP   3          2HB       TRP   3  -1.069  -5.514   3.458
   19    HD1  TRP   3           HD       TRP   3   0.354  -4.142   1.401
   20    HE1  TRP   3           1HE      TRP   3   1.807  -1.966   1.395
   21    HE3  TRP   3           3HE      TRP   3  -1.278  -2.318   5.898
   22    HZ2  TRP   3           2HZ      TRP   3   2.218   0.123   3.281
   23    HZ3  TRP   3           3HZ      TRP   3  -0.301  -0.210   6.742
   24    HH2  TRP   3           HH       TRP   3   1.421   0.992   5.454
   25    H    GLY   4           H        GLY   4  -2.948  -2.462   1.872
   26   1HA   GLY   4          1HA       GLY   4  -4.951  -0.585   2.643
   27   2HA   GLY   4          2HA       GLY   4  -3.649  -0.230   3.781
   28    H    GLU   5           H        GLU   5  -4.252  -0.553   0.191
   29    HA   GLU   5           HA       GLU   5  -2.116   1.596  -0.295
   30   1HB   GLU   5          1HB       GLU   5  -1.185  -0.645  -0.628
   31   2HB   GLU   5          2HB       GLU   5  -2.493  -1.112  -1.709
   32   1HG   GLU   5          1HG       GLU   5  -1.699   0.383  -3.484
   33   2HG   GLU   5          2HG       GLU   5  -0.568   1.184  -2.391
   34    H    SER   6           H        SER   6  -3.593   3.172  -0.596
   35    HA   SER   6           HA       SER   6  -5.143   3.162  -3.202
   36   1HB   SER   6          1HB       SER   6  -6.806   2.313  -1.534
   37   2HB   SER   6          2HB       SER   6  -6.564   3.738  -0.518
   38    HG   SER   6           HG       SER   6  -7.272   5.017  -2.261
   39    H    GLY   7           H        GLY   7  -3.794   4.694  -3.978
   40   1HA   GLY   7          1HA       GLY   7  -3.629   7.137  -4.484
   41   2HA   GLY   7          2HA       GLY   7  -4.020   7.544  -2.830
   42    H    LYS   8           H        LYS   8  -2.343   6.658  -1.196
   43    HA   LYS   8           HA       LYS   8   0.289   7.829  -1.860
   44   1HB   LYS   8          1HB       LYS   8  -0.874   7.940   0.405
   45   2HB   LYS   8          2HB       LYS   8  -0.551   6.227   0.640
   46   1HG   LYS   8          1HG       LYS   8   1.964   6.746   0.485
   47   2HG   LYS   8          2HG       LYS   8   1.572   8.456   0.306
   48   1HD   LYS   8          1HD       LYS   8   0.443   8.446   2.563
   49   2HD   LYS   8          2HD       LYS   8   0.754   6.714   2.728
   50   1HE   LYS   8          1HE       LYS   8   3.262   7.148   2.632
   51   2HE   LYS   8          2HE       LYS   8   2.955   8.884   2.477
   52   1HZ   LYS   8          1HZ       LYS   8   3.372   8.260   4.796
   53   2HZ   LYS   8          2HZ       LYS   8   1.825   8.816   4.660
   54   3HZ   LYS   8          3HZ       LYS   8   2.109   7.199   4.803
   55    H    LEU   9           H        LEU   9   2.166   6.854  -2.386
   56    HA   LEU   9           HA       LEU   9   2.172   3.989  -3.254
   57   1HB   LEU   9          1HB       LEU   9   4.395   6.113  -3.318
   58   2HB   LEU   9          2HB       LEU   9   4.557   4.545  -4.034
   59    HG   LEU   9           HG       LEU   9   2.155   6.097  -5.053
   60   1HD1  LEU   9          1HD1      LEU   9   5.002   7.061  -5.738
   61   2HD1  LEU   9          2HD1      LEU   9   3.490   7.598  -6.514
   62   3HD1  LEU   9          3HD1      LEU   9   3.784   7.964  -4.804
   63   1HD2  LEU   9          1HD2      LEU   9   4.417   4.616  -6.569
   64   2HD2  LEU   9          2HD2      LEU   9   2.848   3.901  -6.121
   65   3HD2  LEU   9          3HD2      LEU   9   2.918   5.249  -7.273
   66    H    ILE  10           H        ILE  10   1.872   2.977  -1.315
   67    HA   ILE  10           HA       ILE  10   4.406   2.217   0.153
   68    HB   ILE  10           HB       ILE  10   3.018   2.155   2.347
   69   1HG1  ILE  10          1HG1      ILE  10   1.656   4.264   2.791
   70   2HG1  ILE  10          2HG1      ILE  10   1.494   4.495   1.063
   71   1HG2  ILE  10          1HG2      ILE  10   4.172   4.835   1.398
   72   2HG2  ILE  10          2HG2      ILE  10   4.005   4.284   3.082
   73   3HG2  ILE  10          3HG2      ILE  10   5.118   3.448   1.990
   74   1HD1  ILE  10          1HD1      ILE  10  -0.521   3.437   2.153
   75   2HD1  ILE  10          2HD1      ILE  10   0.152   2.371   0.903
   76   3HD1  ILE  10          3HD1      ILE  10   0.456   2.034   2.629
   77   1HN   DNP  11          H         DNP  11   3.951   0.597  -1.557
   78    HA   DNP  11           HA       DNP  11   1.895  -1.528  -0.734
   79   1HB   DNP  11          1HB       DNP  11   3.286  -1.028  -3.420
   80   2HB   DNP  11          2HB       DNP  11   2.208  -2.367  -3.091
   81   3HG   DNP  11          HG        DNP  11   1.370   0.574  -2.975
   82    H    THR  12           H        THR  12   3.840  -1.771   1.074
   83    HA   THR  12           HA       THR  12   5.999  -3.525   0.290
   84    HB   THR  12           HB       THR  12   6.107  -2.053   2.226
   85    HG1  THR  12           1HG      THR  12   6.447  -4.791   2.823
   86   1HG2  THR  12          1HG2      THR  12   4.323  -4.045   3.775
   87   2HG2  THR  12          2HG2      THR  12   5.237  -2.682   4.460
   88   3HG2  THR  12          3HG2      THR  12   3.879  -2.371   3.360
   89    H    THR  13           H        THR  13   2.757  -4.450   1.343
   90    HA   THR  13           HA       THR  13   3.352  -7.299   0.588
   91    HB   THR  13           HB       THR  13   4.005  -7.387   2.922
   92    HG1  THR  13           1HG      THR  13   3.099  -9.138   1.887
   93   1HG2  THR  13          1HG2      THR  13   2.458  -7.346   4.821
   94   2HG2  THR  13          2HG2      THR  13   2.447  -5.736   4.069
   95   3HG2  THR  13          3HG2      THR  13   1.092  -6.865   3.803
   96    H    ALA  14           H        ALA  14   2.139  -6.348  -1.125
   97    HA   ALA  14           HA       ALA  14  -0.822  -5.895  -0.722
   98   1HB   ALA  14          1HB       ALA  14   0.513  -4.376  -2.183
   99   2HB   ALA  14          2HB       ALA  14   0.924  -5.730  -3.265
  100   3HB   ALA  14          3HB       ALA  14  -0.760  -5.189  -3.107
  101    HXT  ALA  14           HC       ALA  14  -1.275  -7.864  -0.015
  Start of MODEL   18
    1   1H    ACE   1          1H1       ACE   1 -10.063  -7.005   1.177
    2   2H    ACE   1          2H1       ACE   1 -10.671  -6.314  -0.358
    3   3H    ACE   1          3H1       ACE   1 -10.305  -8.052  -0.242
    4    H    ILE   2           H        ILE   2  -8.679  -5.002   0.514
    5    HA   ILE   2           HA       ILE   2  -6.206  -5.886  -1.064
    6    HB   ILE   2           HB       ILE   2  -7.007  -3.005  -0.471
    7   1HG1  ILE   2          1HG1      ILE   2  -8.651  -3.819  -2.077
    8   2HG1  ILE   2          2HG1      ILE   2  -7.582  -2.676  -2.843
    9   1HG2  ILE   2          1HG2      ILE   2  -5.274  -2.333  -2.165
   10   2HG2  ILE   2          2HG2      ILE   2  -4.579  -3.111  -0.742
   11   3HG2  ILE   2          3HG2      ILE   2  -4.727  -4.025  -2.260
   12   1HD1  ILE   2          1HD1      ILE   2  -8.081  -4.577  -4.372
   13   2HD1  ILE   2          2HD1      ILE   2  -6.344  -4.589  -3.993
   14   3HD1  ILE   2          3HD1      ILE   2  -7.440  -5.752  -3.202
   15    H    TRP   3           H        TRP   3  -4.270  -5.765  -0.079
   16    HA   TRP   3           HA       TRP   3  -4.083  -6.052   2.779
   17   1HB   TRP   3          1HB       TRP   3  -1.742  -6.355   2.657
   18   2HB   TRP   3          2HB       TRP   3  -2.465  -7.129   1.283
   19    HD1  TRP   3           HD       TRP   3  -1.540  -6.414  -1.165
   20    HE1  TRP   3           1HE      TRP   3   0.393  -4.883  -2.073
   21    HE3  TRP   3           3HE      TRP   3  -0.450  -4.149   3.285
   22    HZ2  TRP   3           2HZ      TRP   3   2.186  -3.078  -0.828
   23    HZ3  TRP   3           3HZ      TRP   3   1.449  -2.570   3.374
   24    HH2  TRP   3           HH       TRP   3   2.752  -2.045   1.357
   25    H    GLY   4           H        GLY   4  -3.259  -3.237   1.026
   26   1HA   GLY   4          1HA       GLY   4  -4.003  -1.146   2.780
   27   2HA   GLY   4          2HA       GLY   4  -2.456  -1.627   3.470
   28    H    GLU   5           H        GLU   5  -3.744  -1.016   0.104
   29    HA   GLU   5           HA       GLU   5  -1.688   1.124  -0.368
   30   1HB   GLU   5          1HB       GLU   5  -0.405  -0.951  -0.742
   31   2HB   GLU   5          2HB       GLU   5  -1.579  -1.552  -1.904
   32   1HG   GLU   5          1HG       GLU   5  -0.940   0.088  -3.579
   33   2HG   GLU   5          2HG       GLU   5  -0.134   1.111  -2.395
   34    H    SER   6           H        SER   6  -3.523   2.368  -0.572
   35    HA   SER   6           HA       SER   6  -4.867   2.319  -3.279
   36   1HB   SER   6          1HB       SER   6  -6.383   0.878  -1.902
   37   2HB   SER   6          2HB       SER   6  -6.572   2.163  -0.704
   38    HG   SER   6           HG       SER   6  -7.451   3.470  -2.346
   39    H    GLY   7           H        GLY   7  -3.795   4.195  -3.670
   40   1HA   GLY   7          1HA       GLY   7  -4.283   6.672  -3.898
   41   2HA   GLY   7          2HA       GLY   7  -4.805   6.743  -2.231
   42    H    LYS   8           H        LYS   8  -2.998   5.980  -0.642
   43    HA   LYS   8           HA       LYS   8  -0.681   7.802  -0.991
   44   1HB   LYS   8          1HB       LYS   8  -1.903   7.363   1.199
   45   2HB   LYS   8          2HB       LYS   8  -1.227   5.739   1.239
   46   1HG   LYS   8          1HG       LYS   8   1.120   6.779   1.297
   47   2HG   LYS   8          2HG       LYS   8   0.383   8.382   1.295
   48   1HD   LYS   8          1HD       LYS   8  -0.806   7.840   3.465
   49   2HD   LYS   8          2HD       LYS   8  -0.106   6.217   3.448
   50   1HE   LYS   8          1HE       LYS   8   2.236   7.227   3.547
   51   2HE   LYS   8          2HE       LYS   8   1.530   8.848   3.585
   52   1HZ   LYS   8          1HZ       LYS   8   1.047   6.723   5.637
   53   2HZ   LYS   8          2HZ       LYS   8   2.016   8.044   5.832
   54   3HZ   LYS   8          3HZ       LYS   8   0.384   8.231   5.673
   55    H    LEU   9           H        LEU   9   1.358   7.322  -1.585
   56    HA   LEU   9           HA       LEU   9   2.003   4.631  -2.747
   57   1HB   LEU   9          1HB       LEU   9   3.626   7.251  -2.638
   58   2HB   LEU   9          2HB       LEU   9   4.238   5.765  -3.312
   59    HG   LEU   9           HG       LEU   9   2.513   5.767  -5.128
   60   1HD1  LEU   9          1HD1      LEU   9   1.672   8.529  -4.009
   61   2HD1  LEU   9          2HD1      LEU   9   1.224   7.889  -5.610
   62   3HD1  LEU   9          3HD1      LEU   9   0.639   7.084  -4.152
   63   1HD2  LEU   9          1HD2      LEU   9   4.204   8.335  -4.929
   64   2HD2  LEU   9          2HD2      LEU   9   4.781   6.740  -5.470
   65   3HD2  LEU   9          3HD2      LEU   9   3.561   7.605  -6.421
   66    H    ILE  10           H        ILE  10   1.905   3.418  -0.866
   67    HA   ILE  10           HA       ILE  10   4.570   3.131   0.564
   68    HB   ILE  10           HB       ILE  10   3.265   2.531   2.702
   69   1HG1  ILE  10          1HG1      ILE  10   1.305   4.060   3.266
   70   2HG1  ILE  10          2HG1      ILE  10   1.076   4.364   1.557
   71   1HG2  ILE  10          1HG2      ILE  10   3.517   5.503   1.981
   72   2HG2  ILE  10          2HG2      ILE  10   3.535   4.797   3.615
   73   3HG2  ILE  10          3HG2      ILE  10   4.852   4.441   2.487
   74   1HD1  ILE  10          1HD1      ILE  10  -0.502   2.640   2.508
   75   2HD1  ILE  10          2HD1      ILE  10   0.480   1.938   1.207
   76   3HD1  ILE  10          3HD1      ILE  10   0.868   1.584   2.913
   77   1HN   DNP  11          H         DNP  11   4.423   1.696  -1.426
   78    HA   DNP  11           HA       DNP  11   3.067  -0.981  -0.824
   79   1HB   DNP  11          1HB       DNP  11   4.175   0.115  -3.450
   80   2HB   DNP  11          2HB       DNP  11   3.529  -1.498  -3.239
   81   3HG   DNP  11          HG        DNP  11   1.906   1.079  -2.938
   82    H    THR  12           H        THR  12   5.000  -0.959   0.962
   83    HA   THR  12           HA       THR  12   7.561  -1.944  -0.062
   84    HB   THR  12           HB       THR  12   7.459  -0.555   1.892
   85    HG1  THR  12           1HG      THR  12   8.851  -1.850   3.144
   86   1HG2  THR  12          1HG2      THR  12   6.291  -2.896   3.531
   87   2HG2  THR  12          2HG2      THR  12   6.861  -1.332   4.150
   88   3HG2  THR  12          3HG2      THR  12   5.409  -1.400   3.128
   89    H    THR  13           H        THR  13   4.935  -3.747   1.632
   90    HA   THR  13           HA       THR  13   5.735  -6.221   0.203
   91    HB   THR  13           HB       THR  13   7.415  -6.277   2.020
   92    HG1  THR  13           1HG      THR  13   6.903  -8.407   2.628
   93   1HG2  THR  13          1HG2      THR  13   6.861  -6.914   4.346
   94   2HG2  THR  13          2HG2      THR  13   6.169  -5.314   4.001
   95   3HG2  THR  13          3HG2      THR  13   5.119  -6.754   4.031
   96    H    ALA  14           H        ALA  14   4.137  -7.679   0.031
   97    HA   ALA  14           HA       ALA  14   1.379  -6.812   0.830
   98   1HB   ALA  14          1HB       ALA  14   1.798  -7.612  -1.480
   99   2HB   ALA  14          2HB       ALA  14   2.280  -9.218  -0.871
  100   3HB   ALA  14          3HB       ALA  14   0.609  -8.642  -0.661
  101    HXT  ALA  14           HC       ALA  14   1.468  -6.989   2.899
  Start of MODEL   19
    1   1H    ACE   1          1H1       ACE   1 -10.930  -6.877  -2.784
    2   2H    ACE   1          2H1       ACE   1 -10.773  -5.873  -4.257
    3   3H    ACE   1          3H1       ACE   1 -10.404  -7.614  -4.317
    4    H    ILE   2           H        ILE   2  -9.522  -4.858  -2.281
    5    HA   ILE   2           HA       ILE   2  -6.547  -5.515  -2.616
    6    HB   ILE   2           HB       ILE   2  -7.704  -2.768  -1.982
    7   1HG1  ILE   2          1HG1      ILE   2  -8.294  -3.219  -4.307
    8   2HG1  ILE   2          2HG1      ILE   2  -7.065  -1.987  -4.227
    9   1HG2  ILE   2          1HG2      ILE   2  -5.409  -1.854  -2.455
   10   2HG2  ILE   2          2HG2      ILE   2  -5.456  -2.900  -1.035
   11   3HG2  ILE   2          3HG2      ILE   2  -4.782  -3.518  -2.560
   12   1HD1  ILE   2          1HD1      ILE   2  -5.297  -3.687  -4.933
   13   2HD1  ILE   2          2HD1      ILE   2  -6.560  -4.944  -5.009
   14   3HD1  ILE   2          3HD1      ILE   2  -6.620  -3.552  -6.112
   15    H    TRP   3           H        TRP   3  -5.328  -5.642  -0.814
   16    HA   TRP   3           HA       TRP   3  -6.532  -6.471   1.671
   17   1HB   TRP   3          1HB       TRP   3  -4.396  -6.798   2.671
   18   2HB   TRP   3          2HB       TRP   3  -4.376  -7.361   1.028
   19    HD1  TRP   3           HD       TRP   3  -2.424  -6.425  -0.569
   20    HE1  TRP   3           1HE      TRP   3  -0.346  -4.846  -0.298
   21    HE3  TRP   3           3HE      TRP   3  -3.613  -4.703   4.092
   22    HZ2  TRP   3           2HZ      TRP   3   0.591  -3.210   1.828
   23    HZ3  TRP   3           3HZ      TRP   3  -2.021  -3.199   5.236
   24    HH2  TRP   3           HH       TRP   3   0.052  -2.465   4.122
   25    H    GLY   4           H        GLY   4  -5.126  -3.409   1.088
   26   1HA   GLY   4          1HA       GLY   4  -6.764  -1.658   2.571
   27   2HA   GLY   4          2HA       GLY   4  -5.775  -2.330   3.859
   28    H    GLU   5           H        GLU   5  -5.038  -1.141   0.490
   29    HA   GLU   5           HA       GLU   5  -3.382   1.122   1.522
   30   1HB   GLU   5          1HB       GLU   5  -1.863  -0.845   1.839
   31   2HB   GLU   5          2HB       GLU   5  -1.991  -1.271   0.144
   32   1HG   GLU   5          1HG       GLU   5  -0.847   0.908  -0.493
   33   2HG   GLU   5          2HG       GLU   5  -0.824   1.402   1.195
   34    H    SER   6           H        SER   6  -4.557   2.462   0.253
   35    HA   SER   6           HA       SER   6  -4.221   2.282  -2.770
   36   1HB   SER   6          1HB       SER   6  -6.391   1.138  -2.282
   37   2HB   SER   6          2HB       SER   6  -6.996   2.575  -1.448
   38    HG   SER   6           HG       SER   6  -6.738   3.728  -3.392
   39    H    GLY   7           H        GLY   7  -2.994   4.041  -2.913
   40   1HA   GLY   7          1HA       GLY   7  -3.905   6.685  -3.177
   41   2HA   GLY   7          2HA       GLY   7  -3.576   6.632  -1.446
   42    H    LYS   8           H        LYS   8  -1.438   6.393  -0.746
   43    HA   LYS   8           HA       LYS   8   0.677   7.351  -2.680
   44   1HB   LYS   8          1HB       LYS   8   0.317   8.384  -0.372
   45   2HB   LYS   8          2HB       LYS   8   0.890   6.890   0.361
   46   1HG   LYS   8          1HG       LYS   8   3.122   7.215  -0.881
   47   2HG   LYS   8          2HG       LYS   8   2.503   8.726  -1.543
   48   1HD   LYS   8          1HD       LYS   8   2.239   9.663   0.781
   49   2HD   LYS   8          2HD       LYS   8   2.774   8.130   1.479
   50   1HE   LYS   8          1HE       LYS   8   5.031   8.385   0.323
   51   2HE   LYS   8          2HE       LYS   8   4.502   9.925  -0.369
   52   1HZ   LYS   8          1HZ       LYS   8   5.764  10.264   1.688
   53   2HZ   LYS   8          2HZ       LYS   8   4.215  10.783   1.917
   54   3HZ   LYS   8          3HZ       LYS   8   4.705   9.348   2.561
   55    H    LEU   9           H        LEU   9   2.279   6.089  -3.454
   56    HA   LEU   9           HA       LEU   9   2.203   3.120  -3.019
   57   1HB   LEU   9          1HB       LEU   9   3.926   4.872  -4.881
   58   2HB   LEU   9          2HB       LEU   9   4.098   3.143  -4.750
   59    HG   LEU   9           HG       LEU   9   1.797   2.746  -5.649
   60   1HD1  LEU   9          1HD1      LEU   9   1.674   5.811  -6.076
   61   2HD1  LEU   9          2HD1      LEU   9   0.581   4.624  -6.829
   62   3HD1  LEU   9          3HD1      LEU   9   0.565   4.836  -5.077
   63   1HD2  LEU   9          1HD2      LEU   9   3.605   4.494  -7.430
   64   2HD2  LEU   9          2HD2      LEU   9   3.801   2.750  -7.130
   65   3HD2  LEU   9          3HD2      LEU   9   2.368   3.340  -7.987
   66    H    ILE  10           H        ILE  10   2.742   3.176  -0.812
   67    HA   ILE  10           HA       ILE  10   5.700   2.735  -0.315
   68    HB   ILE  10           HB       ILE  10   5.402   3.831   1.998
   69   1HG1  ILE  10          1HG1      ILE  10   4.073   6.004   2.043
   70   2HG1  ILE  10          2HG1      ILE  10   3.162   5.451   0.654
   71   1HG2  ILE  10          1HG2      ILE  10   6.311   5.973   1.228
   72   2HG2  ILE  10          2HG2      ILE  10   6.941   4.663   0.219
   73   3HG2  ILE  10          3HG2      ILE  10   5.653   5.720  -0.405
   74   1HD1  ILE  10          1HD1      ILE  10   3.226   4.039   3.410
   75   2HD1  ILE  10          2HD1      ILE  10   1.958   5.148   2.844
   76   3HD1  ILE  10          3HD1      ILE  10   2.182   3.586   2.032
   77   1HN   DNP  11          H         DNP  11   4.481   0.648  -0.862
   78    HA   DNP  11           HA       DNP  11   3.299  -0.622   1.681
   79   1HB   DNP  11          1HB       DNP  11   2.915  -1.484  -1.216
   80   2HB   DNP  11          2HB       DNP  11   2.273  -2.296   0.191
   81   3HG   DNP  11          HG        DNP  11   0.974  -0.133  -1.173
   82    H    THR  12           H        THR  12   5.758  -0.839   2.398
   83    HA   THR  12           HA       THR  12   7.435  -2.733   1.115
   84    HB   THR  12           HB       THR  12   8.171  -1.061   2.755
   85    HG1  THR  12           1HG      THR  12   9.665  -2.460   3.754
   86   1HG2  THR  12          1HG2      THR  12   7.197  -2.952   4.998
   87   2HG2  THR  12          2HG2      THR  12   8.192  -1.491   5.196
   88   3HG2  THR  12          3HG2      THR  12   6.508  -1.348   4.646
   89    H    THR  13           H        THR  13   4.730  -3.556   3.154
   90    HA   THR  13           HA       THR  13   5.243  -6.463   2.673
   91    HB   THR  13           HB       THR  13   6.437  -6.132   4.817
   92    HG1  THR  13           1HG      THR  13   5.375  -7.887   5.808
   93   1HG2  THR  13          1HG2      THR  13   3.696  -5.679   6.173
   94   2HG2  THR  13          2HG2      THR  13   5.252  -5.950   6.985
   95   3HG2  THR  13          3HG2      THR  13   4.992  -4.458   6.055
   96    H    ALA  14           H        ALA  14   3.434  -7.637   2.457
   97    HA   ALA  14           HA       ALA  14   0.862  -6.144   2.126
   98   1HB   ALA  14          1HB       ALA  14   1.506  -9.095   1.535
   99   2HB   ALA  14          2HB       ALA  14   0.026  -8.224   1.068
  100   3HB   ALA  14          3HB       ALA  14   1.586  -7.741   0.378
  101    HXT  ALA  14           HC       ALA  14   0.135  -5.650   3.951
  Start of MODEL   20
    1   1H    ACE   1          1H1       ACE   1   0.054   2.051  10.232
    2   2H    ACE   1          2H1       ACE   1  -1.438   1.088  10.455
    3   3H    ACE   1          3H1       ACE   1   0.158   0.308  10.578
    4    H    ILE   2           H        ILE   2  -1.488   2.451   8.299
    5    HA   ILE   2           HA       ILE   2  -0.810   0.556   5.986
    6    HB   ILE   2           HB       ILE   2  -3.219   2.388   6.141
    7   1HG1  ILE   2          1HG1      ILE   2  -3.622   0.423   7.557
    8   2HG1  ILE   2          2HG1      ILE   2  -4.626   0.334   6.133
    9   1HG2  ILE   2          1HG2      ILE   2  -2.568   2.326   3.797
   10   2HG2  ILE   2          2HG2      ILE   2  -2.443   0.555   3.817
   11   3HG2  ILE   2          3HG2      ILE   2  -4.025   1.347   4.003
   12   1HD1  ILE   2          1HD1      ILE   2  -3.687  -1.914   6.670
   13   2HD1  ILE   2          2HD1      ILE   2  -3.016  -1.383   5.113
   14   3HD1  ILE   2          3HD1      ILE   2  -2.025  -1.297   6.586
   15    H    TRP   3           H        TRP   3   0.160   1.304   4.361
   16    HA   TRP   3           HA       TRP   3   1.636   3.875   4.479
   17   1HB   TRP   3          1HB       TRP   3   1.746   1.842   2.207
   18   2HB   TRP   3          2HB       TRP   3   2.804   3.223   2.379
   19    HD1  TRP   3           HD       TRP   3   2.801  -0.385   3.060
   20    HE1  TRP   3           1HE      TRP   3   4.683  -1.169   4.724
   21    HE3  TRP   3           3HE      TRP   3   3.969   4.263   4.834
   22    HZ2  TRP   3           2HZ      TRP   3   6.393   0.229   6.542
   23    HZ3  TRP   3           3HZ      TRP   3   5.748   4.476   6.535
   24    HH2  TRP   3           HH       TRP   3   6.942   2.493   7.377
   25    H    GLY   4           H        GLY   4  -0.436   2.763   1.897
   26   1HA   GLY   4          1HA       GLY   4  -1.903   5.342   1.613
   27   2HA   GLY   4          2HA       GLY   4  -0.583   5.290   0.459
   28    H    GLU   5           H        GLU   5  -3.563   3.432   1.446
   29    HA   GLU   5           HA       GLU   5  -3.493   1.883  -1.103
   30   1HB   GLU   5          1HB       GLU   5  -4.885   1.539   1.459
   31   2HB   GLU   5          2HB       GLU   5  -6.104   1.646   0.258
   32   1HG   GLU   5          1HG       GLU   5  -5.829  -0.499  -0.213
   33   2HG   GLU   5          2HG       GLU   5  -4.353  -0.141  -1.050
   34    H    SER   6           H        SER   6  -3.652   3.282  -2.775
   35    HA   SER   6           HA       SER   6  -6.386   4.219  -3.523
   36   1HB   SER   6          1HB       SER   6  -5.599   6.183  -2.133
   37   2HB   SER   6          2HB       SER   6  -4.201   6.385  -3.191
   38    HG   SER   6           HG       SER   6  -6.952   6.528  -3.912
   39    H    GLY   7           H        GLY   7  -6.052   2.704  -5.154
   40   1HA   GLY   7          1HA       GLY   7  -5.731   2.401  -7.562
   41   2HA   GLY   7          2HA       GLY   7  -4.591   3.727  -7.619
   42    H    LYS   8           H        LYS   8  -2.497   3.264  -6.396
   43    HA   LYS   8           HA       LYS   8  -1.259   0.778  -7.513
   44   1HB   LYS   8          1HB       LYS   8  -0.054   3.048  -5.796
   45   2HB   LYS   8          2HB       LYS   8   0.872   1.692  -6.418
   46   1HG   LYS   8          1HG       LYS   8   0.318   2.334  -8.787
   47   2HG   LYS   8          2HG       LYS   8  -0.613   3.715  -8.203
   48   1HD   LYS   8          1HD       LYS   8   1.462   4.646  -7.082
   49   2HD   LYS   8          2HD       LYS   8   2.399   3.271  -7.677
   50   1HE   LYS   8          1HE       LYS   8   1.876   3.951 -10.077
   51   2HE   LYS   8          2HE       LYS   8   0.934   5.326  -9.482
   52   1HZ   LYS   8          1HZ       LYS   8   3.851   4.900  -8.963
   53   2HZ   LYS   8          2HZ       LYS   8   3.215   5.986 -10.029
   54   3HZ   LYS   8          3HZ       LYS   8   2.974   6.180  -8.409
   55    H    LEU   9           H        LEU   9  -0.427  -0.934  -6.411
   56    HA   LEU   9           HA       LEU   9  -1.628  -1.603  -3.769
   57   1HB   LEU   9          1HB       LEU   9  -1.423  -3.238  -5.710
   58   2HB   LEU   9          2HB       LEU   9   0.307  -3.165  -5.577
   59    HG   LEU   9           HG       LEU   9  -0.395  -3.972  -2.954
   60   1HD1  LEU   9          1HD1      LEU   9  -2.829  -4.296  -3.579
   61   2HD1  LEU   9          2HD1      LEU   9  -2.348  -5.444  -4.853
   62   3HD1  LEU   9          3HD1      LEU   9  -2.045  -5.828  -3.149
   63   1HD2  LEU   9          1HD2      LEU   9   0.413  -6.223  -3.619
   64   2HD2  LEU   9          2HD2      LEU   9   0.236  -5.811  -5.344
   65   3HD2  LEU   9          3HD2      LEU   9   1.425  -4.953  -4.332
   66    H    ILE  10           H        ILE  10  -0.728  -0.258  -2.288
   67    HA   ILE  10           HA       ILE  10   1.959  -1.034  -1.193
   68    HB   ILE  10           HB       ILE  10   2.717   0.630  -2.640
   69   1HG1  ILE  10          1HG1      ILE  10   3.894   2.193  -1.198
   70   2HG1  ILE  10          2HG1      ILE  10   2.715   2.022   0.088
   71   1HG2  ILE  10          1HG2      ILE  10   0.813   2.760  -1.481
   72   2HG2  ILE  10          2HG2      ILE  10   2.081   3.021  -2.699
   73   3HG2  ILE  10          3HG2      ILE  10   0.676   2.018  -3.092
   74   1HD1  ILE  10          1HD1      ILE  10   4.556  -0.266  -0.881
   75   2HD1  ILE  10          2HD1      ILE  10   4.831   0.757   0.560
   76   3HD1  ILE  10          3HD1      ILE  10   3.438  -0.340   0.506
   77   1HN   DNP  11          H         DNP  11   0.356  -1.980   0.242
   78    HA   DNP  11           HA       DNP  11  -0.667  -0.014   2.350
   79   1HB   DNP  11          1HB       DNP  11  -1.892  -2.732   1.605
   80   2HB   DNP  11          2HB       DNP  11  -2.433  -1.677   2.907
   81   3HG   DNP  11          HG        DNP  11  -2.310  -0.325   0.232
   82    H    THR  12           H        THR  12   0.753  -3.422   2.433
   83    HA   THR  12           HA       THR  12   1.862  -2.625   5.154
   84    HB   THR  12           HB       THR  12   1.474  -4.924   6.034
   85    HG1  THR  12           1HG      THR  12  -0.280  -6.059   5.047
   86   1HG2  THR  12          1HG2      THR  12  -0.054  -3.053   6.742
   87   2HG2  THR  12          2HG2      THR  12  -1.158  -3.453   5.403
   88   3HG2  THR  12          3HG2      THR  12  -0.882  -4.627   6.712
   89    H    THR  13           H        THR  13   2.159  -5.638   3.224
   90    HA   THR  13           HA       THR  13   5.177  -5.233   3.253
   91    HB   THR  13           HB       THR  13   5.329  -7.576   2.352
   92    HG1  THR  13           1HG      THR  13   2.648  -7.811   3.180
   93   1HG2  THR  13          1HG2      THR  13   5.678  -7.162   4.788
   94   2HG2  THR  13          2HG2      THR  13   3.932  -7.345   5.090
   95   3HG2  THR  13          3HG2      THR  13   4.889  -8.725   4.500
   96    H    ALA  14           H        ALA  14   2.895  -6.362   0.689
   97    HA   ALA  14           HA       ALA  14   4.716  -5.214  -1.425
   98   1HB   ALA  14          1HB       ALA  14   3.191  -6.365  -3.023
   99   2HB   ALA  14          2HB       ALA  14   3.710  -7.477  -1.744
  100   3HB   ALA  14          3HB       ALA  14   2.068  -6.784  -1.707
  101    HXT  ALA  14           HC       ALA  14   3.042  -2.464  -2.505