*HEADER    CELL ADHESION                           15-SEP-00   1FUV              
*TITLE     SOLUTION STRUCTURE OF AN RGD PEPTIDE ISOMER-A                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RGD PEPTIDE ISOMER-A;                                      
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: PEPTIDE WAS CHEMICALLY SYNTHESIZED                    
*KEYWDS    DOUBLE S-S BONDS, TYPE I BETA-TURN                                    
*EXPDTA    NMR, 19 STRUCTURES                                                    
*AUTHOR    N.ASSA-MUNT, X.JIA, P.LAAKKONEN, E.RUOSLAHTI                          
*REVDAT   1   16-MAY-01 1FUV    0                                                
!RGD_A NOE constraints

assign ( resid 1 and name HA ) ( resid 1 and name HB* ) 2.7 0.9 0.71
assign ( resid 1 and name HA ) ( resid 2 and name HB* ) 6 3 0.88
assign ( resid 1 and name HB* ) ( resid 2 and name HB* ) 6 3 2.28

assign ( resid 2 and name HN ) ( resid 1 and name HA ) 3.3 1.5 0
assign ( resid 2 and name HN ) ( resid 1 and name HB* ) 3.3 1.5 1.53
assign ( resid 2 and name HA ) ( resid 1 and name HA ) 5 3.2 0
assign ( resid 2 and name HA ) ( resid 1 and name HB* ) 5 3.2 1.53
assign ( resid 2 and name HN ) ( resid 2 and name HA ) 3.3 1.5 0
assign ( resid 2 and name HN ) ( resid 2 and name HB* ) 5 3.2 0.62
assign ( resid 2 and name HN ) ( resid 3 and name HN ) 3.3 1.5 0
assign ( resid 2 and name HN ) ( resid 3 and name HA ) 5 3.2 0
assign ( resid 2 and name HA ) ( resid 3 and name HB* ) 5 3.2 0.88
assign ( resid 2 and name HB* ) ( resid 3 and name HB* ) 6 3 1.78

assign ( resid 3 and name HN ) ( resid 2 and name HA ) 3.3 1.5 0
assign ( resid 3 and name HN ) ( resid 2 and name HB* ) 5 3.2 0.88
assign ( resid 3 and name HN ) ( resid 3 and name HA ) 3.3 1.5 0
assign ( resid 3 and name HN ) ( resid 3 and name HB* ) 3.3 1.5 0.62
assign ( resid 3 and name HN ) ( resid 4 and name HN ) 3.3 1.5 0
assign ( resid 3 and name HN ) ( resid 5 and name HN ) 5 3.2 0
assign ( resid 3 and name HN ) ( resid 7 and name HN ) 6 3 0
assign ( resid 3 and name HN ) ( resid 9 and name HN ) 5 3.2 0
assign ( resid 3 and name HN ) ( resid 1 and name HB* ) 5 3.2 1.53
assign ( resid 3 and name HA ) ( resid 1 and name HB* ) 5 3.2 1.53
assign ( resid 3 and name HA ) ( resid 3 and name HB* ) 2.7 0.9 0.21

assign ( resid 4 and name HN ) ( resid 2 and name HA ) 6 3 0
assign ( resid 4 and name HN ) ( resid 3 and name HA ) 3.3 1.5 0
assign ( resid 4 and name HN ) ( resid 3 and name HB* ) 5 3.2 0.88
assign ( resid 4 and name HN ) ( resid 4 and name HA ) 3.3 1.5 0
assign ( resid 4 and name HN ) ( resid 4 and name HB* ) 3.3 1.5 0.62
assign ( resid 4 and name HN ) ( resid 5 and name HN ) 5 3.2 0
assign ( resid 4 and name HA ) ( resid 5 and name HA ) 5 3.2 0
assign ( resid 4 and name HA ) ( resid 5 and name HB* ) 5 3.2 0.88
assign ( resid 4 and name HA ) ( resid 5 and name HG* ) 5 3.2 0.88

assign ( resid 5 and name HN ) ( resid 4 and name HB* ) 5 3.2 0.88
assign ( resid 5 and name HN ) ( resid 5 and name HA ) 3.3 1.5 0
assign ( resid 5 and name HN ) ( resid 5 and name HB* ) 3.3 1.5 0.62
assign ( resid 5 and name HN ) ( resid 5 and name HG* ) 3.3 1.5 0.88
assign ( resid 5 and name HN ) ( resid 6 and name HN ) 3.3 1.5 0
assign ( resid 5 and name HN ) ( resid 7 and name HA ) 5 3.2 0
assign ( resid 5 and name HH** ) ( resid 5 and name HB* ) 5 3.2 0.88
assign ( resid 5 and name HH** ) ( resid 5 and name HG* ) 3.3 1.5 0.62
assign ( resid 5 and name HH** ) ( resid 5 and name HD* ) 2.7 0.9 0.62
assign ( resid 5 and name HA ) ( resid 4 and name HB* ) 5 3.2 1.03
assign ( resid 5 and name HA ) ( resid 5 and name HB* ) 2.7 0.9 0.62
assign ( resid 5 and name HA ) ( resid 5 and name HG* ) 3.3 1.5 0.88
assign ( resid 5 and name HA ) ( resid 5 and name HD* ) 5 3.2 0.88
assign ( resid 5 and name HA ) ( resid 6 and name HA* ) 5 3.2 0.88

assign ( resid 6 and name HN ) ( resid 5 and name HA ) 3.3 1.5 0
assign ( resid 6 and name HN ) ( resid 5 and name HB* ) 3.3 1.5 0.88
assign ( resid 6 and name HN ) ( resid 5 and name HG* ) 5 3.2 0.88
assign ( resid 6 and name HN ) ( resid 6 and name HA* ) 3.3 1.5 0.62
assign ( resid 6 and name HN ) ( resid 7 and name HA ) 6 3 0
assign ( resid 6 and name HN ) ( resid 7 and name HN ) 3.3 1.5 0

assign ( resid 7 and name HN ) ( resid 6 and name HA* ) 3.3 1.5 0.88
assign ( resid 7 and name HN ) ( resid 7 and name HA ) 3.3 1.5 0
assign ( resid 7 and name HN ) ( resid 7 and name HB* ) 3.3 1.5 0.62
assign ( resid 7 and name HN ) ( resid 8 and name HN ) 3.3 1.5 0
assign ( resid 7 and name HA ) ( resid 6 and name HA* ) 5 3.2 0.88
assign ( resid 7 and name HA ) ( resid 7 and name HB* ) 2.7 0.9 0.62
assign ( resid 7 and name HA ) ( resid 8 and name HA ) 5 3.2 0
assign ( resid 7 and name HA ) ( resid 8 and name HB* ) 5 3.2 0.88

assign ( resid 8 and name HN ) ( resid 7 and name HB* ) 5 3.2 0.88
assign ( resid 8 and name HN ) ( resid 8 and name HA ) 3.3 1.5 0
assign ( resid 8 and name HN ) ( resid 8 and name HB* ) 3.3 1.5 0.62
assign ( resid 8 and name HN ) ( resid 9 and name HN ) 3.3 1.5 0
assign ( resid 8 and name HN ) ( resid 6 and name HN ) 6 3 0
assign ( resid 8 and name HN ) ( resid 9 and name HA ) 6 3 0

assign ( resid 9 and name HN ) ( resid 7 and name HA ) 6 3 0
assign ( resid 9 and name HN ) ( resid 8 and name HA ) 3.3 1.5 0
assign ( resid 9 and name HN ) ( resid 8 and name HB* ) 3.3 1.5 0.88
assign ( resid 9 and name HN ) ( resid 9 and name HA ) 3.3 1.5 0
assign ( resid 9 and name HN ) ( resid 9 and name HB1) 2.7 0.9 0
assign ( resid 9 and name HN ) ( resid 9 and name HB2 ) 5 3.2 0
assign ( resid 9 and name HN ) ( resid 9 and name HD* ) 3.3 1.5 1.89
assign ( resid 9 and name HN ) ( resid 10 and name HN ) 5 3.2 0
assign ( resid 9 and name HN ) ( resid 11 and name HN ) 6 3 0
assign ( resid 9 and name HA ) ( resid 9 and name HB* ) 2.7 0.9 0.62
assign ( resid 9 and name HD* ) ( resid 8 and name HA ) 5 3.2 2.31
assign ( resid 9 and name HD* ) ( resid 9 and name HA ) 3.3 1.5 0.98
assign ( resid 9 and name HD* ) ( resid 9 and name HB1 ) 3.3 1.5 0.98
assign ( resid 9 and name HD* ) ( resid 9 and name HB2 ) 5 3.2 0.98

assign ( resid 10 and name HN ) ( resid 9 and name HA ) 3.2 1.5 0
assign ( resid 10 and name HN ) ( resid 9 and name HB* ) 5 3.2 0.88
assign ( resid 10 and name HN ) ( resid 9 and name HD* ) 5 3.2 2.31
assign ( resid 10 and name HN ) ( resid 10 and name HA ) 3.2 1.5 0
assign ( resid 10 and name HN ) ( resid 10 and name HB* ) 3.2 1.5 0.62
assign ( resid 10 and name HN ) ( resid 11 and name HN ) 3.2 1.5 0
assign ( resid 10 and name HA ) ( resid 10 and name HB* ) 2.7 0.9 0.62
assign ( resid 10 and name HA ) ( resid 11 and name HA* ) 5 3.2 0.88

assign ( resid 11 and name HN ) ( resid 10 and name HA ) 3.2 1.5 0
assign ( resid 11 and name HN ) ( resid 10 and name HB* ) 3.2 1.5 0.88
assign ( resid 11 and name HN ) ( resid 11 and name HA* ) 3.2 1.5 0.62

assign ( resid 2 and name HN ) ( resid 3 and name HA ) 5 3.2 0
assign ( resid 7 and name HA ) ( resid 9 and name HA ) 6 3 0
assign ( resid 5 and name HA ) ( resid 9 and name HA ) 6 3 0
assign ( resid 5 and name HA ) ( resid 3 and name HA ) 6 3 0
assign ( resid 5 and name HA ) ( resid 2 and name HA ) 6 3 0

!Dihedral angle constrains 

!Phi-angles

 assign (resid 1 and name C) (resid 2 and name N)
 (resid 2 and name CA) (resid 2 and name C) 1 -93 45 2
 
 assign (resid 2 and name C) (resid 3 and name N)
 (resid 3 and name CA) (resid 3 and name C) 1 -91 45 2

 assign (resid 4 and name C) (resid 5 and name N)
 (resid 5 and name CA) (resid 5 and name C) 1 -101 50 2

 assign (resid 6 and name C) (resid 7 and name N)
 (resid 7 and name CA) (resid 7 and name C) 1 -94 50 2

 assign (resid 8 and name C) (resid 9 and name N)
 (resid 9 and name CA) (resid 9 and name C) 1 -94 50 2

 assign (resid 9 and name C) (resid 10 and name N)
 (resid 10 and name CA) (resid 10 and name C) 1 -100 45 2

!Chi-angles

 assign (resid 9 and name N) (resid 9 and name CA)
        (resid 9 and name CB) (resid 9 and name CG) 1 60 30 2
 assign (resid 7 and name N) (resid 7 and name CA)
        (resid 7 and name CB) (resid 7 and name CG) 1 -60 30 2
 assign (resid 3 and name N) (resid 3 and name CA)
        (resid 3 and name CB) (resid 3 and name CG) 1 -60 30 2

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ALA   1          HT1       ALA   1   4.781  -1.442  -4.107
    2   2H    ALA   1          HT2       ALA   1   3.270  -1.294  -3.345
    3   3H    ALA   1          HT3       ALA   1   4.388  -2.451  -2.801
    4    HA   ALA   1           HA       ALA   1   5.867  -0.756  -2.000
    5   1HB   ALA   1          HB1       ALA   1   5.035   0.646  -4.063
    6   2HB   ALA   1          HB2       ALA   1   5.577   1.492  -2.613
    7   3HB   ALA   1          HB3       ALA   1   3.853   1.282  -2.919
    8    H    CYS   2           HN       CYS   2   5.090   1.080  -0.279
    9    HA   CYS   2           HA       CYS   2   2.555   0.210   1.040
   10   1HB   CYS   2          HB2       CYS   2   4.596   0.724   3.008
   11   2HB   CYS   2          HB1       CYS   2   3.691  -0.756   2.740
   12    H    ASP   3           HN       ASP   3   1.974   2.343  -0.003
   13    HA   ASP   3           HA       ASP   3   2.781   4.586   1.817
   14   1HB   ASP   3          HB2       ASP   3   2.694   4.544  -1.207
   15   2HB   ASP   3          HB1       ASP   3   2.932   6.007  -0.250
   16    H    CYS   4           HN       CYS   4   0.671   3.898  -0.915
   17    HA   CYS   4           HA       CYS   4  -1.408   5.717  -0.318
   18   1HB   CYS   4          HB2       CYS   4  -1.609   2.945  -1.537
   19   2HB   CYS   4          HB1       CYS   4  -2.746   4.264  -1.785
   20    H    ARG   5           HN       ARG   5  -3.060   2.753  -0.180
   21    HA   ARG   5           HA       ARG   5  -2.820   2.457   2.734
   22   1HB   ARG   5          HB2       ARG   5  -5.270   2.981   3.067
   23   2HB   ARG   5          HB1       ARG   5  -4.289   4.370   2.606
   24   1HG   ARG   5          HG2       ARG   5  -4.954   3.868   0.192
   25   2HG   ARG   5          HG1       ARG   5  -6.148   2.753   0.857
   26   1HD   ARG   5          HD2       ARG   5  -6.125   5.444   2.104
   27   2HD   ARG   5          HD1       ARG   5  -6.675   5.384   0.417
   28    HE   ARG   5           HE       ARG   5  -7.881   3.817   2.653
   29   1HH1  ARG   5          HH21      ARG   5  -7.982   2.608  -0.150
   30   2HH1  ARG   5          HH22      ARG   5  -9.531   3.160  -0.693
   31   1HH2  ARG   5          HH11      ARG   5  -9.831   5.575   1.777
   32   2HH2  ARG   5          HH12      ARG   5 -10.579   4.840   0.399
   33    H    GLY   6           HN       GLY   6  -4.804   1.691  -0.062
   34   1HA   GLY   6          HA2       GLY   6  -4.840  -1.173   0.815
   35   2HA   GLY   6          HA1       GLY   6  -6.259  -0.394   0.111
   36    H    ASP   7           HN       ASP   7  -3.777   1.004  -1.507
   37    HA   ASP   7           HA       ASP   7  -3.896  -1.058  -3.656
   38   1HB   ASP   7          HB2       ASP   7  -3.711   1.951  -3.624
   39   2HB   ASP   7          HB1       ASP   7  -3.336   1.026  -5.080
   40    H    CYS   8           HN       CYS   8  -1.782   1.360  -2.183
   41    HA   CYS   8           HA       CYS   8   0.605   0.033  -3.323
   42   1HB   CYS   8          HB2       CYS   8   0.300   2.419  -1.472
   43   2HB   CYS   8          HB1       CYS   8   1.750   1.987  -2.372
   44    H    PHE   9           HN       PHE   9  -0.631  -1.742  -1.807
   45    HA   PHE   9           HA       PHE   9   0.059  -1.570   1.024
   46   1HB   PHE   9          HB2       PHE   9  -1.067  -3.779   1.079
   47   2HB   PHE   9          HB1       PHE   9  -2.033  -2.577   0.226
   48    HD1  PHE   9           HD1      PHE   9   0.419  -5.348  -0.316
   49    HD2  PHE   9           HD2      PHE   9  -2.701  -2.933  -2.008
   50    HE1  PHE   9           HE1      PHE   9   0.379  -6.805  -2.321
   51    HE2  PHE   9           HE2      PHE   9  -2.740  -4.388  -4.015
   52    HZ   PHE   9           HZ       PHE   9  -1.200  -6.325  -4.171
   53    H    CYS  10           HN       CYS  10   1.384  -3.243   2.092
   54    HA   CYS  10           HA       CYS  10   3.466  -4.459   0.306
   55   1HB   CYS  10          HB2       CYS  10   3.614  -2.576   2.577
   56   2HB   CYS  10          HB1       CYS  10   4.742  -3.927   2.686
   57    H    GLY  11           HN       GLY  11   1.007  -5.618   1.530
   58   1HA   GLY  11          HA2       GLY  11   1.910  -8.132   2.326
   59   2HA   GLY  11          HA1       GLY  11   1.779  -7.205   3.822
  Start of MODEL    2
    1   1H    ALA   1          HT1       ALA   1   5.536  -0.856  -1.860
    2   2H    ALA   1          HT2       ALA   1   5.579  -0.181  -3.418
    3   3H    ALA   1          HT3       ALA   1   4.098  -0.664  -2.739
    4    HA   ALA   1           HA       ALA   1   5.816   1.573  -1.781
    5   1HB   ALA   1          HB1       ALA   1   3.395   1.239  -3.522
    6   2HB   ALA   1          HB2       ALA   1   4.766   2.331  -3.718
    7   3HB   ALA   1          HB3       ALA   1   3.517   2.689  -2.526
    8    H    CYS   2           HN       CYS   2   4.143   2.985  -0.391
    9    HA   CYS   2           HA       CYS   2   2.448   1.249   1.340
   10   1HB   CYS   2          HB2       CYS   2   4.616   3.156   2.302
   11   2HB   CYS   2          HB1       CYS   2   3.579   2.164   3.327
   12    H    ASP   3           HN       ASP   3   0.772   2.545   0.088
   13    HA   ASP   3           HA       ASP   3   0.500   5.255   1.346
   14   1HB   ASP   3          HB2       ASP   3   0.213   4.486  -1.558
   15   2HB   ASP   3          HB1       ASP   3  -0.212   6.071  -0.909
   16    H    CYS   4           HN       CYS   4  -1.315   3.279  -0.929
   17    HA   CYS   4           HA       CYS   4  -3.905   4.054  -0.070
   18   1HB   CYS   4          HB2       CYS   4  -3.062   1.328  -1.119
   19   2HB   CYS   4          HB1       CYS   4  -4.644   2.077  -1.285
   20    H    ARG   5           HN       ARG   5  -3.893   0.692   0.418
   21    HA   ARG   5           HA       ARG   5  -3.295   0.855   3.289
   22   1HB   ARG   5          HB2       ARG   5  -6.009   0.805   2.064
   23   2HB   ARG   5          HB1       ARG   5  -5.770  -0.220   3.479
   24   1HG   ARG   5          HG2       ARG   5  -4.713   1.877   4.569
   25   2HG   ARG   5          HG1       ARG   5  -5.484   2.775   3.260
   26   1HD   ARG   5          HD2       ARG   5  -7.554   1.170   4.107
   27   2HD   ARG   5          HD1       ARG   5  -6.710   1.514   5.630
   28    HE   ARG   5           HE       ARG   5  -7.718   3.612   3.749
   29   1HH1  ARG   5          HH11      ARG   5  -8.582   2.745   6.691
   30   2HH1  ARG   5          HH12      ARG   5  -8.029   4.145   7.549
   31   1HH2  ARG   5          HH21      ARG   5  -6.136   5.348   4.904
   32   2HH2  ARG   5          HH22      ARG   5  -6.645   5.618   6.538
   33    H    GLY   6           HN       GLY   6  -5.367  -1.279   1.431
   34   1HA   GLY   6          HA2       GLY   6  -3.499  -3.543   2.009
   35   2HA   GLY   6          HA1       GLY   6  -5.237  -3.720   1.739
   36    H    ASP   7           HN       ASP   7  -3.801  -1.412  -0.348
   37    HA   ASP   7           HA       ASP   7  -3.666  -3.456  -2.538
   38   1HB   ASP   7          HB2       ASP   7  -4.591  -0.561  -2.589
   39   2HB   ASP   7          HB1       ASP   7  -4.549  -1.635  -3.988
   40    H    CYS   8           HN       CYS   8  -2.434  -0.390  -1.303
   41    HA   CYS   8           HA       CYS   8  -0.070  -0.606  -3.101
   42   1HB   CYS   8          HB2       CYS   8  -1.111   1.577  -1.261
   43   2HB   CYS   8          HB1       CYS   8   0.307   1.740  -2.296
   44    H    PHE   9           HN       PHE   9  -0.615  -2.377  -0.838
   45    HA   PHE   9           HA       PHE   9   0.593  -1.843   1.579
   46   1HB   PHE   9          HB2       PHE   9   1.044  -4.322   1.609
   47   2HB   PHE   9          HB1       PHE   9  -0.591  -3.892   1.123
   48    HD1  PHE   9           HD1      PHE   9   2.780  -4.729  -0.288
   49    HD2  PHE   9           HD2      PHE   9  -1.468  -4.668  -0.917
   50    HE1  PHE   9           HE1      PHE   9   3.072  -6.016  -2.388
   51    HE2  PHE   9           HE2      PHE   9  -1.175  -5.948  -3.020
   52    HZ   PHE   9           HZ       PHE   9   1.094  -6.626  -3.754
   53    H    CYS  10           HN       CYS  10   2.786  -2.770   2.351
   54    HA   CYS  10           HA       CYS  10   4.905  -1.630   0.662
   55   1HB   CYS  10          HB2       CYS  10   4.932  -2.947   3.392
   56   2HB   CYS  10          HB1       CYS  10   6.261  -2.021   2.698
   57    H    GLY  11           HN       GLY  11   3.755  -4.718   1.698
   58   1HA   GLY  11          HA2       GLY  11   4.172  -6.832   0.694
   59   2HA   GLY  11          HA1       GLY  11   5.429  -6.078  -0.293
  Start of MODEL    3
    1   1H    ALA   1          HT1       ALA   1  -5.518  -2.122   2.982
    2   2H    ALA   1          HT2       ALA   1  -3.966  -2.099   2.289
    3   3H    ALA   1          HT3       ALA   1  -5.328  -2.399   1.319
    4    HA   ALA   1           HA       ALA   1  -6.120  -0.159   1.610
    5   1HB   ALA   1          HB1       ALA   1  -5.363   1.136   3.350
    6   2HB   ALA   1          HB2       ALA   1  -3.698   0.584   3.162
    7   3HB   ALA   1          HB3       ALA   1  -4.871  -0.424   4.010
    8    H    CYS   2           HN       CYS   2  -4.750   1.901   0.844
    9    HA   CYS   2           HA       CYS   2  -2.410   1.076  -0.800
   10   1HB   CYS   2          HB2       CYS   2  -5.119   2.004  -1.661
   11   2HB   CYS   2          HB1       CYS   2  -3.735   2.618  -2.565
   12    H    ASP   3           HN       ASP   3  -1.300   2.379   0.870
   13    HA   ASP   3           HA       ASP   3  -1.719   5.321   0.442
   14   1HB   ASP   3          HB2       ASP   3  -1.084   3.790   2.971
   15   2HB   ASP   3          HB1       ASP   3  -1.147   5.550   2.864
   16    H    CYS   4           HN       CYS   4   0.656   3.205   1.982
   17    HA   CYS   4           HA       CYS   4   2.924   4.845   1.583
   18   1HB   CYS   4          HB2       CYS   4   2.708   1.816   1.567
   19   2HB   CYS   4          HB1       CYS   4   4.171   2.729   1.914
   20    H    ARG   5           HN       ARG   5   3.623   1.968  -0.113
   21    HA   ARG   5           HA       ARG   5   2.955   3.059  -2.760
   22   1HB   ARG   5          HB2       ARG   5   5.601   3.221  -1.452
   23   2HB   ARG   5          HB1       ARG   5   5.637   2.592  -3.100
   24   1HG   ARG   5          HG2       ARG   5   4.198   4.584  -3.765
   25   2HG   ARG   5          HG1       ARG   5   4.527   5.247  -2.164
   26   1HD   ARG   5          HD2       ARG   5   6.974   4.325  -3.486
   27   2HD   ARG   5          HD1       ARG   5   6.142   5.596  -4.404
   28    HE   ARG   5           HE       ARG   5   7.020   5.850  -1.560
   29   1HH1  ARG   5          HH11      ARG   5   8.295   7.510  -3.683
   30   2HH1  ARG   5          HH12      ARG   5   7.410   8.995  -3.577
   31   1HH2  ARG   5          HH21      ARG   5   4.795   7.617  -1.765
   32   2HH2  ARG   5          HH22      ARG   5   5.429   9.056  -2.491
   33    H    GLY   6           HN       GLY   6   5.510   0.887  -1.772
   34   1HA   GLY   6          HA2       GLY   6   4.061  -1.386  -3.083
   35   2HA   GLY   6          HA1       GLY   6   5.820  -1.242  -3.013
   36    H    ASP   7           HN       ASP   7   3.994  -0.291  -0.210
   37    HA   ASP   7           HA       ASP   7   4.728  -2.869   1.126
   38   1HB   ASP   7          HB2       ASP   7   4.975  -0.023   2.150
   39   2HB   ASP   7          HB1       ASP   7   5.344  -1.467   3.094
   40    H    CYS   8           HN       CYS   8   2.682   0.045   1.333
   41    HA   CYS   8           HA       CYS   8   0.749  -1.424   3.038
   42   1HB   CYS   8          HB2       CYS   8   0.872   1.411   1.961
   43   2HB   CYS   8          HB1       CYS   8  -0.336   0.830   3.104
   44    H    PHE   9           HN       PHE   9   1.354  -2.000   0.138
   45    HA   PHE   9           HA       PHE   9  -0.465  -1.197  -1.746
   46   1HB   PHE   9          HB2       PHE   9  -0.135  -3.484  -2.700
   47   2HB   PHE   9          HB1       PHE   9   1.367  -2.740  -2.158
   48    HD1  PHE   9           HD1      PHE   9   2.520  -3.541  -0.144
   49    HD2  PHE   9           HD2      PHE   9  -1.123  -5.361  -1.494
   50    HE1  PHE   9           HE1      PHE   9   2.937  -5.480   1.343
   51    HE2  PHE   9           HE2      PHE   9  -0.710  -7.300  -0.007
   52    HZ   PHE   9           HZ       PHE   9   1.322  -7.359   1.411
   53    H    CYS  10           HN       CYS  10  -2.368  -2.595  -2.626
   54    HA   CYS  10           HA       CYS  10  -4.304  -2.975  -0.422
   55   1HB   CYS  10          HB2       CYS  10  -4.375  -2.560  -3.391
   56   2HB   CYS  10          HB1       CYS  10  -5.803  -3.195  -2.577
   57    H    GLY  11           HN       GLY  11  -2.551  -4.815  -2.748
   58   1HA   GLY  11          HA2       GLY  11  -2.251  -7.247  -2.220
   59   2HA   GLY  11          HA1       GLY  11  -3.977  -7.293  -1.854
  Start of MODEL    4
    1   1H    ALA   1          HT1       ALA   1  -5.159  -3.173   0.999
    2   2H    ALA   1          HT2       ALA   1  -6.200  -2.920   2.317
    3   3H    ALA   1          HT3       ALA   1  -4.544  -2.565   2.458
    4    HA   ALA   1           HA       ALA   1  -6.554  -1.120   0.806
    5   1HB   ALA   1          HB1       ALA   1  -6.210   0.599   2.403
    6   2HB   ALA   1          HB2       ALA   1  -4.706  -0.122   2.976
    7   3HB   ALA   1          HB3       ALA   1  -6.251  -0.874   3.373
    8    H    CYS   2           HN       CYS   2  -5.263   1.107   0.256
    9    HA   CYS   2           HA       CYS   2  -2.514   0.497  -0.715
   10   1HB   CYS   2          HB2       CYS   2  -5.005   1.069  -2.279
   11   2HB   CYS   2          HB1       CYS   2  -3.493   1.761  -2.868
   12    H    ASP   3           HN       ASP   3  -2.033   1.997   1.098
   13    HA   ASP   3           HA       ASP   3  -2.767   4.837   0.474
   14   1HB   ASP   3          HB2       ASP   3  -2.431   3.245   2.980
   15   2HB   ASP   3          HB1       ASP   3  -2.119   4.980   3.037
   16    H    CYS   4           HN       CYS   4  -0.267   3.271   2.383
   17    HA   CYS   4           HA       CYS   4   1.746   5.199   2.165
   18   1HB   CYS   4          HB2       CYS   4   2.057   2.178   2.133
   19   2HB   CYS   4          HB1       CYS   4   3.266   3.330   2.689
   20    H    ARG   5           HN       ARG   5   3.011   2.437   0.568
   21    HA   ARG   5           HA       ARG   5   2.566   3.471  -2.141
   22   1HB   ARG   5          HB2       ARG   5   5.101   3.782  -0.568
   23   2HB   ARG   5          HB1       ARG   5   5.216   3.521  -2.308
   24   1HG   ARG   5          HG2       ARG   5   3.326   5.422  -2.322
   25   2HG   ARG   5          HG1       ARG   5   4.126   5.860  -0.811
   26   1HD   ARG   5          HD2       ARG   5   6.316   5.502  -2.352
   27   2HD   ARG   5          HD1       ARG   5   5.160   6.005  -3.602
   28    HE   ARG   5           HE       ARG   5   5.764   7.594  -1.138
   29   1HH1  ARG   5          HH11      ARG   5   6.095   7.781  -4.398
   30   2HH1  ARG   5          HH12      ARG   5   5.169   9.227  -4.624
   31   1HH2  ARG   5          HH21      ARG   5   3.904   9.240  -1.395
   32   2HH2  ARG   5          HH22      ARG   5   3.929  10.053  -2.924
   33    H    GLY   6           HN       GLY   6   5.382   1.713  -1.109
   34   1HA   GLY   6          HA2       GLY   6   4.356  -0.732  -2.488
   35   2HA   GLY   6          HA1       GLY   6   6.059  -0.363  -2.197
   36    H    ASP   7           HN       ASP   7   3.643   0.165   0.294
   37    HA   ASP   7           HA       ASP   7   4.605  -2.276   1.728
   38   1HB   ASP   7          HB2       ASP   7   4.419   0.588   2.703
   39   2HB   ASP   7          HB1       ASP   7   4.684  -0.784   3.779
   40    H    CYS   8           HN       CYS   8   2.230   0.388   1.870
   41    HA   CYS   8           HA       CYS   8   0.297  -1.362   3.258
   42   1HB   CYS   8          HB2       CYS   8   0.208   1.499   2.240
   43   2HB   CYS   8          HB1       CYS   8  -1.055   0.752   3.216
   44    H    PHE   9           HN       PHE   9   1.269  -1.895   0.482
   45    HA   PHE   9           HA       PHE   9  -0.476  -1.203  -1.575
   46   1HB   PHE   9          HB2       PHE   9   0.331  -3.380  -2.568
   47   2HB   PHE   9          HB1       PHE   9   1.611  -2.343  -1.945
   48    HD1  PHE   9           HD1      PHE   9  -0.699  -5.052  -0.709
   49    HD2  PHE   9           HD2      PHE   9   3.231  -3.324  -0.593
   50    HE1  PHE   9           HE1      PHE   9   0.051  -6.866   0.796
   51    HE2  PHE   9           HE2      PHE   9   3.981  -5.145   0.914
   52    HZ   PHE   9           HZ       PHE   9   2.391  -6.915   1.609
   53    H    CYS  10           HN       CYS  10  -1.879  -3.022  -2.722
   54    HA   CYS  10           HA       CYS  10  -3.952  -3.855  -0.767
   55   1HB   CYS  10          HB2       CYS  10  -3.819  -3.471  -3.759
   56   2HB   CYS  10          HB1       CYS  10  -5.228  -4.175  -2.968
   57    H    GLY  11           HN       GLY  11  -1.392  -5.200  -2.537
   58   1HA   GLY  11          HA2       GLY  11  -0.717  -7.516  -2.217
   59   2HA   GLY  11          HA1       GLY  11  -2.410  -7.935  -1.959
  Start of MODEL    5
    1   1H    ALA   1          HT1       ALA   1   3.939  -4.130  -1.468
    2   2H    ALA   1          HT2       ALA   1   3.929  -4.170  -3.166
    3   3H    ALA   1          HT3       ALA   1   2.608  -3.515  -2.320
    4    HA   ALA   1           HA       ALA   1   5.359  -2.376  -2.313
    5   1HB   ALA   1          HB1       ALA   1   4.219  -2.320  -4.508
    6   2HB   ALA   1          HB2       ALA   1   4.321  -0.702  -3.814
    7   3HB   ALA   1          HB3       ALA   1   2.801  -1.593  -3.751
    8    H    CYS   2           HN       CYS   2   4.828   0.135  -1.825
    9    HA   CYS   2           HA       CYS   2   2.841   0.383   0.397
   10   1HB   CYS   2          HB2       CYS   2   5.825   0.523   0.453
   11   2HB   CYS   2          HB1       CYS   2   4.957   1.725   1.408
   12    H    ASP   3           HN       ASP   3   1.788   1.612  -1.450
   13    HA   ASP   3           HA       ASP   3   2.963   4.370  -1.612
   14   1HB   ASP   3          HB2       ASP   3   1.881   2.573  -3.775
   15   2HB   ASP   3          HB1       ASP   3   2.072   4.312  -4.008
   16    H    CYS   4           HN       CYS   4   0.041   2.732  -2.714
   17    HA   CYS   4           HA       CYS   4  -1.750   4.897  -2.454
   18   1HB   CYS   4          HB2       CYS   4  -2.345   1.967  -1.903
   19   2HB   CYS   4          HB1       CYS   4  -3.486   3.180  -2.473
   20    H    ARG   5           HN       ARG   5  -2.940   2.530  -0.261
   21    HA   ARG   5           HA       ARG   5  -1.822   3.876   2.108
   22   1HB   ARG   5          HB2       ARG   5  -4.468   4.393   0.917
   23   2HB   ARG   5          HB1       ARG   5  -4.514   4.057   2.647
   24   1HG   ARG   5          HG2       ARG   5  -2.620   5.769   2.875
   25   2HG   ARG   5          HG1       ARG   5  -2.989   6.236   1.215
   26   1HD   ARG   5          HD2       ARG   5  -5.225   6.896   1.796
   27   2HD   ARG   5          HD1       ARG   5  -5.085   6.167   3.408
   28    HE   ARG   5           HE       ARG   5  -3.651   8.623   2.506
   29   1HH1  ARG   5          HH21      ARG   5  -2.018   7.044   4.449
   30   2HH1  ARG   5          HH22      ARG   5  -2.534   7.688   5.972
   31   1HH2  ARG   5          HH11      ARG   5  -5.391   9.167   4.684
   32   2HH2  ARG   5          HH12      ARG   5  -4.440   8.888   6.105
   33    H    GLY   6           HN       GLY   6  -4.837   2.155   1.670
   34   1HA   GLY   6          HA2       GLY   6  -3.809  -0.021   3.445
   35   2HA   GLY   6          HA1       GLY   6  -5.513   0.410   3.269
   36    H    ASP   7           HN       ASP   7  -3.873   0.510   0.283
   37    HA   ASP   7           HA       ASP   7  -4.872  -2.232  -0.380
   38   1HB   ASP   7          HB2       ASP   7  -4.828   0.352  -1.967
   39   2HB   ASP   7          HB1       ASP   7  -5.268  -1.209  -2.664
   40    H    CYS   8           HN       CYS   8  -2.497   0.258  -1.240
   41    HA   CYS   8           HA       CYS   8  -0.784  -1.781  -2.537
   42   1HB   CYS   8          HB2       CYS   8  -0.540   1.214  -2.088
   43   2HB   CYS   8          HB1       CYS   8   0.595   0.257  -3.041
   44    H    PHE   9           HN       PHE   9  -1.201  -2.360   0.088
   45    HA   PHE   9           HA       PHE   9   0.823  -1.167   1.814
   46   1HB   PHE   9          HB2       PHE   9  -0.169  -2.752   3.464
   47   2HB   PHE   9          HB1       PHE   9  -1.379  -1.762   2.656
   48    HD1  PHE   9           HD1      PHE   9   0.281  -5.115   2.500
   49    HD2  PHE   9           HD2      PHE   9  -3.172  -2.763   1.507
   50    HE1  PHE   9           HE1      PHE   9  -0.902  -7.164   1.759
   51    HE2  PHE   9           HE2      PHE   9  -4.353  -4.812   0.762
   52    HZ   PHE   9           HZ       PHE   9  -3.218  -7.012   0.889
   53    H    CYS  10           HN       CYS  10   2.414  -2.565   2.984
   54    HA   CYS  10           HA       CYS  10   3.648  -4.545   1.139
   55   1HB   CYS  10          HB2       CYS  10   4.600  -3.019   3.577
   56   2HB   CYS  10          HB1       CYS  10   5.598  -4.195   2.725
   57    H    GLY  11           HN       GLY  11   1.616  -4.545   3.790
   58   1HA   GLY  11          HA2       GLY  11   1.199  -7.165   4.227
   59   2HA   GLY  11          HA1       GLY  11   2.743  -6.963   5.057
  Start of MODEL    6
    1   1H    ALA   1          HT1       ALA   1   2.947   2.380   3.147
    2   2H    ALA   1          HT2       ALA   1   3.636   3.872   2.716
    3   3H    ALA   1          HT3       ALA   1   4.277   2.980   4.012
    4    HA   ALA   1           HA       ALA   1   5.635   2.821   1.950
    5   1HB   ALA   1          HB1       ALA   1   5.772   0.327   2.197
    6   2HB   ALA   1          HB2       ALA   1   4.270   0.376   3.119
    7   3HB   ALA   1          HB3       ALA   1   5.715   1.170   3.745
    8    H    CYS   2           HN       CYS   2   5.556   0.795   0.189
    9    HA   CYS   2           HA       CYS   2   2.972   0.883  -1.299
   10   1HB   CYS   2          HB2       CYS   2   5.601   2.091  -1.991
   11   2HB   CYS   2          HB1       CYS   2   4.818   1.192  -3.290
   12    H    ASP   3           HN       ASP   3   2.966  -1.398  -0.491
   13    HA   ASP   3           HA       ASP   3   4.721  -3.112  -2.217
   14   1HB   ASP   3          HB2       ASP   3   4.257  -3.172   0.754
   15   2HB   ASP   3          HB1       ASP   3   4.764  -4.628  -0.103
   16    H    CYS   4           HN       CYS   4   2.161  -3.522   0.160
   17    HA   CYS   4           HA       CYS   4   0.918  -5.793  -0.942
   18   1HB   CYS   4          HB2       CYS   4  -0.338  -3.414   0.466
   19   2HB   CYS   4          HB1       CYS   4  -1.036  -5.027   0.370
   20    H    ARG   5           HN       ARG   5  -1.595  -3.526  -1.112
   21    HA   ARG   5           HA       ARG   5  -1.116  -2.807  -3.919
   22   1HB   ARG   5          HB2       ARG   5  -3.197  -4.026  -4.663
   23   2HB   ARG   5          HB1       ARG   5  -1.893  -5.094  -4.150
   24   1HG   ARG   5          HG2       ARG   5  -3.016  -5.024  -1.819
   25   2HG   ARG   5          HG1       ARG   5  -4.419  -4.373  -2.665
   26   1HD   ARG   5          HD2       ARG   5  -3.504  -6.616  -4.175
   27   2HD   ARG   5          HD1       ARG   5  -3.597  -7.116  -2.475
   28    HE   ARG   5           HE       ARG   5  -5.865  -5.884  -3.990
   29   1HH1  ARG   5          HH11      ARG   5  -5.160  -8.757  -2.652
   30   2HH1  ARG   5          HH12      ARG   5  -6.418  -8.772  -1.462
   31   1HH2  ARG   5          HH21      ARG   5  -7.235  -5.431  -1.896
   32   2HH2  ARG   5          HH22      ARG   5  -7.592  -6.890  -1.034
   33    H    GLY   6           HN       GLY   6  -3.500  -3.042  -1.363
   34   1HA   GLY   6          HA2       GLY   6  -4.303  -0.214  -1.894
   35   2HA   GLY   6          HA1       GLY   6  -5.537  -1.460  -1.669
   36    H    ASP   7           HN       ASP   7  -2.946  -2.326   0.235
   37    HA   ASP   7           HA       ASP   7  -4.155  -0.989   2.609
   38   1HB   ASP   7          HB2       ASP   7  -2.983  -3.698   2.057
   39   2HB   ASP   7          HB1       ASP   7  -2.979  -3.077   3.708
   40    H    CYS   8           HN       CYS   8  -1.142  -2.038   1.119
   41    HA   CYS   8           HA       CYS   8   0.424  -0.425   3.058
   42   1HB   CYS   8          HB2       CYS   8   1.193  -2.314   0.810
   43   2HB   CYS   8          HB1       CYS   8   2.324  -1.599   1.957
   44    H    PHE   9           HN       PHE   9  -1.325   0.903   1.277
   45    HA   PHE   9           HA       PHE   9  -0.094   1.824  -1.128
   46   1HB   PHE   9          HB2       PHE   9  -1.896   3.553  -0.974
   47   2HB   PHE   9          HB1       PHE   9  -2.492   1.915  -0.720
   48    HD1  PHE   9           HD1      PHE   9  -1.212   4.888   1.183
   49    HD2  PHE   9           HD2      PHE   9  -3.736   1.415   1.199
   50    HE1  PHE   9           HE1      PHE   9  -2.106   5.550   3.396
   51    HE2  PHE   9           HE2      PHE   9  -4.631   2.077   3.415
   52    HZ   PHE   9           HZ       PHE   9  -3.816   4.145   4.513
   53    H    CYS  10           HN       CYS  10   0.428   4.253  -1.434
   54    HA   CYS  10           HA       CYS  10   2.189   5.146   0.805
   55   1HB   CYS  10          HB2       CYS  10   2.112   5.528  -2.181
   56   2HB   CYS  10          HB1       CYS  10   3.058   6.619  -1.170
   57    H    GLY  11           HN       GLY  11  -0.820   5.796  -0.507
   58   1HA   GLY  11          HA2       GLY  11  -0.944   8.392   0.890
   59   2HA   GLY  11          HA1       GLY  11  -1.302   8.424  -0.838
  Start of MODEL    7
    1   1H    ALA   1          HT1       ALA   1  -3.607  -4.138   1.882
    2   2H    ALA   1          HT2       ALA   1  -4.154  -3.773   3.449
    3   3H    ALA   1          HT3       ALA   1  -2.766  -3.010   2.831
    4    HA   ALA   1           HA       ALA   1  -5.536  -2.659   1.790
    5   1HB   ALA   1          HB1       ALA   1  -4.681  -0.266   2.751
    6   2HB   ALA   1          HB2       ALA   1  -3.801  -1.357   3.821
    7   3HB   ALA   1          HB3       ALA   1  -5.561  -1.437   3.735
    8    H    CYS   2           HN       CYS   2  -5.198  -0.191   0.746
    9    HA   CYS   2           HA       CYS   2  -2.791  -0.214  -1.029
   10   1HB   CYS   2          HB2       CYS   2  -5.666  -0.618  -1.694
   11   2HB   CYS   2          HB1       CYS   2  -4.781   0.482  -2.750
   12    H    ASP   3           HN       ASP   3  -2.301   1.608   0.527
   13    HA   ASP   3           HA       ASP   3  -3.723   4.102  -0.340
   14   1HB   ASP   3          HB2       ASP   3  -3.167   2.992   2.384
   15   2HB   ASP   3          HB1       ASP   3  -3.247   4.741   2.169
   16    H    CYS   4           HN       CYS   4  -1.040   3.294   1.792
   17    HA   CYS   4           HA       CYS   4   0.590   5.529   1.311
   18   1HB   CYS   4          HB2       CYS   4   1.482   2.657   1.724
   19   2HB   CYS   4          HB1       CYS   4   2.402   4.097   2.140
   20    H    ARG   5           HN       ARG   5   2.487   2.924   0.170
   21    HA   ARG   5           HA       ARG   5   1.858   3.371  -2.665
   22   1HB   ARG   5          HB2       ARG   5   4.192   4.535  -1.201
   23   2HB   ARG   5          HB1       ARG   5   4.465   3.964  -2.847
   24   1HG   ARG   5          HG2       ARG   5   2.105   5.354  -3.116
   25   2HG   ARG   5          HG1       ARG   5   2.954   6.310  -1.902
   26   1HD   ARG   5          HD2       ARG   5   4.994   6.212  -3.472
   27   2HD   ARG   5          HD1       ARG   5   3.860   5.639  -4.713
   28    HE   ARG   5           HE       ARG   5   3.643   8.269  -3.305
   29   1HH1  ARG   5          HH11      ARG   5   4.346   8.256  -6.188
   30   2HH1  ARG   5          HH12      ARG   5   2.808   8.465  -6.955
   31   1HH2  ARG   5          HH21      ARG   5   0.982   7.609  -4.135
   32   2HH2  ARG   5          HH22      ARG   5   0.906   8.099  -5.795
   33    H    GLY   6           HN       GLY   6   4.929   2.447  -1.281
   34   1HA   GLY   6          HA2       GLY   6   4.615  -0.276  -2.447
   35   2HA   GLY   6          HA1       GLY   6   6.143   0.470  -1.970
   36    H    ASP   7           HN       ASP   7   3.726   1.027   0.370
   37    HA   ASP   7           HA       ASP   7   4.760  -1.268   1.992
   38   1HB   ASP   7          HB2       ASP   7   4.254   1.634   2.578
   39   2HB   ASP   7          HB1       ASP   7   4.181   0.461   3.894
   40    H    CYS   8           HN       CYS   8   2.005   0.983   1.748
   41    HA   CYS   8           HA       CYS   8   0.236  -0.963   3.083
   42   1HB   CYS   8          HB2       CYS   8  -0.205   1.740   1.776
   43   2HB   CYS   8          HB1       CYS   8  -1.419   0.878   2.718
   44    H    PHE   9           HN       PHE   9   1.441  -1.899   0.697
   45    HA   PHE   9           HA       PHE   9  -0.296  -1.559  -1.588
   46   1HB   PHE   9          HB2       PHE   9   1.218  -3.292  -2.539
   47   2HB   PHE   9          HB1       PHE   9   2.102  -1.972  -1.776
   48    HD1  PHE   9           HD1      PHE   9   0.747  -5.395  -1.088
   49    HD2  PHE   9           HD2      PHE   9   3.673  -2.419  -0.084
   50    HE1  PHE   9           HE1      PHE   9   1.883  -7.017   0.402
   51    HE2  PHE   9           HE2      PHE   9   4.809  -4.040   1.409
   52    HZ   PHE   9           HZ       PHE   9   3.914  -6.339   1.652
   53    H    CYS  10           HN       CYS  10  -1.291  -3.561  -2.664
   54    HA   CYS  10           HA       CYS  10  -2.714  -5.192  -0.613
   55   1HB   CYS  10          HB2       CYS  10  -3.255  -4.465  -3.501
   56   2HB   CYS  10          HB1       CYS  10  -4.260  -5.591  -2.591
   57    H    GLY  11           HN       GLY  11  -0.183  -5.439  -2.814
   58   1HA   GLY  11          HA2       GLY  11   0.403  -8.141  -2.367
   59   2HA   GLY  11          HA1       GLY  11  -0.607  -8.113  -3.813
  Start of MODEL    8
    1   1H    ALA   1          HT1       ALA   1   3.096   5.284   2.632
    2   2H    ALA   1          HT2       ALA   1   1.930   4.055   2.500
    3   3H    ALA   1          HT3       ALA   1   2.407   4.929   1.123
    4    HA   ALA   1           HA       ALA   1   4.703   4.020   1.427
    5   1HB   ALA   1          HB1       ALA   1   3.337   2.073   3.274
    6   2HB   ALA   1          HB2       ALA   1   3.969   3.593   3.906
    7   3HB   ALA   1          HB3       ALA   1   5.056   2.440   3.133
    8    H    CYS   2           HN       CYS   2   4.824   1.268   1.202
    9    HA   CYS   2           HA       CYS   2   2.623   0.419  -0.620
   10   1HB   CYS   2          HB2       CYS   2   5.016   1.518  -1.501
   11   2HB   CYS   2          HB1       CYS   2   5.350  -0.212  -1.546
   12    H    ASP   3           HN       ASP   3   2.177  -0.985   1.277
   13    HA   ASP   3           HA       ASP   3   4.072  -3.305   1.364
   14   1HB   ASP   3          HB2       ASP   3   2.921  -1.611   3.544
   15   2HB   ASP   3          HB1       ASP   3   3.280  -3.305   3.881
   16    H    CYS   4           HN       CYS   4   0.936  -2.431   2.725
   17    HA   CYS   4           HA       CYS   4  -0.191  -5.025   2.749
   18   1HB   CYS   4          HB2       CYS   4  -1.651  -2.424   2.184
   19   2HB   CYS   4          HB1       CYS   4  -2.318  -3.859   2.951
   20    H    ARG   5           HN       ARG   5  -2.287  -3.307   0.703
   21    HA   ARG   5           HA       ARG   5  -1.074  -4.251  -1.796
   22   1HB   ARG   5          HB2       ARG   5  -3.276  -5.609  -0.326
   23   2HB   ARG   5          HB1       ARG   5  -3.472  -5.475  -2.074
   24   1HG   ARG   5          HG2       ARG   5  -0.952  -6.307  -2.083
   25   2HG   ARG   5          HG1       ARG   5  -1.398  -6.961  -0.507
   26   1HD   ARG   5          HD2       ARG   5  -2.580  -8.641  -1.468
   27   2HD   ARG   5          HD1       ARG   5  -3.465  -7.499  -2.500
   28    HE   ARG   5           HE       ARG   5  -1.591  -7.585  -4.094
   29   1HH1  ARG   5          HH21      ARG   5  -2.481 -10.461  -2.968
   30   2HH1  ARG   5          HH22      ARG   5  -0.941 -11.249  -3.056
   31   1HH2  ARG   5          HH11      ARG   5   0.829  -8.311  -3.564
   32   2HH2  ARG   5          HH12      ARG   5   0.933 -10.031  -3.394
   33    H    GLY   6           HN       GLY   6  -4.499  -3.924  -1.306
   34   1HA   GLY   6          HA2       GLY   6  -4.535  -1.515  -3.038
   35   2HA   GLY   6          HA1       GLY   6  -5.933  -2.501  -2.602
   36    H    ASP   7           HN       ASP   7  -3.624  -1.464  -0.175
   37    HA   ASP   7           HA       ASP   7  -5.510   0.641   0.764
   38   1HB   ASP   7          HB2       ASP   7  -4.570  -1.858   2.156
   39   2HB   ASP   7          HB1       ASP   7  -5.029  -0.441   3.102
   40    H    CYS   8           HN       CYS   8  -2.381  -0.949   1.421
   41    HA   CYS   8           HA       CYS   8  -1.272   1.614   2.410
   42   1HB   CYS   8          HB2       CYS   8  -0.162  -1.193   2.092
   43   2HB   CYS   8          HB1       CYS   8   0.722   0.138   2.832
   44    H    PHE   9           HN       PHE   9  -2.139   1.316  -0.368
   45    HA   PHE   9           HA       PHE   9  -0.142   0.755  -2.241
   46   1HB   PHE   9          HB2       PHE   9  -1.495   2.281  -3.690
   47   2HB   PHE   9          HB1       PHE   9  -2.486   1.143  -2.780
   48    HD1  PHE   9           HD1      PHE   9  -1.129   4.628  -2.656
   49    HD2  PHE   9           HD2      PHE   9  -4.203   1.921  -1.374
   50    HE1  PHE   9           HE1      PHE   9  -2.368   6.519  -1.641
   51    HE2  PHE   9           HE2      PHE   9  -5.443   3.811  -0.356
   52    HZ   PHE   9           HZ       PHE   9  -4.526   6.111  -0.490
   53    H    CYS  10           HN       CYS  10   1.158   2.311  -3.535
   54    HA   CYS  10           HA       CYS  10   2.009   4.739  -1.988
   55   1HB   CYS  10          HB2       CYS  10   4.329   4.139  -2.697
   56   2HB   CYS  10          HB1       CYS  10   3.598   2.888  -1.696
   57    H    GLY  11           HN       GLY  11   0.237   5.381  -3.795
   58   1HA   GLY  11          HA2       GLY  11   1.775   6.637  -5.959
   59   2HA   GLY  11          HA1       GLY  11   0.562   5.473  -6.496
  Start of MODEL    9
    1   1H    ALA   1          HT1       ALA   1   4.913  -3.063  -3.504
    2   2H    ALA   1          HT2       ALA   1   3.431  -2.360  -3.060
    3   3H    ALA   1          HT3       ALA   1   4.078  -3.635  -2.143
    4    HA   ALA   1           HA       ALA   1   6.013  -2.172  -1.597
    5   1HB   ALA   1          HB1       ALA   1   4.188  -0.327  -3.154
    6   2HB   ALA   1          HB2       ALA   1   5.880  -0.703  -3.480
    7   3HB   ALA   1          HB3       ALA   1   5.449   0.285  -2.085
    8    H    CYS   2           HN       CYS   2   5.555  -0.190   0.048
    9    HA   CYS   2           HA       CYS   2   2.949  -0.584   1.461
   10   1HB   CYS   2          HB2       CYS   2   5.563  -0.488   2.971
   11   2HB   CYS   2          HB1       CYS   2   4.020  -1.157   3.488
   12    H    ASP   3           HN       ASP   3   2.686   1.623   0.415
   13    HA   ASP   3           HA       ASP   3   3.991   3.700   2.132
   14   1HB   ASP   3          HB2       ASP   3   3.878   3.416  -0.846
   15   2HB   ASP   3          HB1       ASP   3   3.956   5.030  -0.137
   16    H    CYS   4           HN       CYS   4   1.731   3.794  -0.561
   17    HA   CYS   4           HA       CYS   4   0.060   5.850   0.358
   18   1HB   CYS   4          HB2       CYS   4  -0.805   3.350  -1.130
   19   2HB   CYS   4          HB1       CYS   4  -1.574   4.929  -1.209
   20    H    ARG   5           HN       ARG   5  -2.066   3.187   0.222
   21    HA   ARG   5           HA       ARG   5  -1.951   2.624   3.100
   22   1HB   ARG   5          HB2       ARG   5  -3.876   4.458   1.776
   23   2HB   ARG   5          HB1       ARG   5  -4.567   3.336   2.949
   24   1HG   ARG   5          HG2       ARG   5  -2.450   4.147   4.379
   25   2HG   ARG   5          HG1       ARG   5  -2.653   5.583   3.376
   26   1HD   ARG   5          HD2       ARG   5  -5.043   4.358   4.753
   27   2HD   ARG   5          HD1       ARG   5  -3.973   5.475   5.624
   28    HE   ARG   5           HE       ARG   5  -5.562   6.158   3.203
   29   1HH1  ARG   5          HH11      ARG   5  -5.546   7.468   6.026
   30   2HH1  ARG   5          HH12      ARG   5  -4.748   8.961   5.660
   31   1HH2  ARG   5          HH21      ARG   5  -3.581   7.887   2.577
   32   2HH2  ARG   5          HH22      ARG   5  -3.635   9.198   3.707
   33    H    GLY   6           HN       GLY   6  -4.783   2.453   1.067
   34   1HA   GLY   6          HA2       GLY   6  -4.748  -0.512   1.276
   35   2HA   GLY   6          HA1       GLY   6  -6.137   0.476   0.815
   36    H    ASP   7           HN       ASP   7  -3.260   1.485  -0.726
   37    HA   ASP   7           HA       ASP   7  -4.028  -0.036  -3.192
   38   1HB   ASP   7          HB2       ASP   7  -3.091   2.817  -2.781
   39   2HB   ASP   7          HB1       ASP   7  -3.230   2.063  -4.370
   40    H    CYS   8           HN       CYS   8  -1.318   1.840  -1.822
   41    HA   CYS   8           HA       CYS   8   0.635   0.213  -3.300
   42   1HB   CYS   8          HB2       CYS   8   0.886   2.359  -1.164
   43   2HB   CYS   8          HB1       CYS   8   2.226   1.729  -2.118
   44    H    PHE   9           HN       PHE   9  -1.118  -1.193  -1.483
   45    HA   PHE   9           HA       PHE   9   0.182  -1.713   1.031
   46   1HB   PHE   9          HB2       PHE   9  -1.564  -3.442   1.200
   47   2HB   PHE   9          HB1       PHE   9  -2.243  -1.931   0.599
   48    HD1  PHE   9           HD1      PHE   9  -0.959  -5.264  -0.470
   49    HD2  PHE   9           HD2      PHE   9  -3.287  -1.816  -1.530
   50    HE1  PHE   9           HE1      PHE   9  -1.772  -6.438  -2.497
   51    HE2  PHE   9           HE2      PHE   9  -4.100  -2.988  -3.558
   52    HZ   PHE   9           HZ       PHE   9  -3.342  -5.299  -4.041
   53    H    CYS  10           HN       CYS  10   0.908  -3.990   1.611
   54    HA   CYS  10           HA       CYS  10   2.050  -5.541  -0.663
   55   1HB   CYS  10          HB2       CYS  10   4.230  -5.579   0.724
   56   2HB   CYS  10          HB1       CYS  10   3.856  -4.088  -0.133
   57    H    GLY  11           HN       GLY  11   0.040  -6.728   0.411
   58   1HA   GLY  11          HA2       GLY  11   1.052  -8.990   1.849
   59   2HA   GLY  11          HA1       GLY  11   0.203  -7.920   2.966
  Start of MODEL   10
    1   1H    ALA   1          HT1       ALA   1  -4.097  -4.709   3.483
    2   2H    ALA   1          HT2       ALA   1  -2.695  -4.018   2.818
    3   3H    ALA   1          HT3       ALA   1  -3.796  -4.840   1.819
    4    HA   ALA   1           HA       ALA   1  -5.470  -3.153   2.175
    5   1HB   ALA   1          HB1       ALA   1  -4.515  -1.141   3.566
    6   2HB   ALA   1          HB2       ALA   1  -3.379  -2.341   4.181
    7   3HB   ALA   1          HB3       ALA   1  -5.112  -2.565   4.419
    8    H    CYS   2           HN       CYS   2  -5.241  -0.828   1.281
    9    HA   CYS   2           HA       CYS   2  -2.749  -0.406  -0.301
   10   1HB   CYS   2          HB2       CYS   2  -5.101  -1.570  -1.287
   11   2HB   CYS   2          HB1       CYS   2  -5.214   0.115  -1.793
   12    H    ASP   3           HN       ASP   3  -2.519   1.329   1.334
   13    HA   ASP   3           HA       ASP   3  -4.297   3.663   0.702
   14   1HB   ASP   3          HB2       ASP   3  -3.405   2.486   3.316
   15   2HB   ASP   3          HB1       ASP   3  -3.852   4.189   3.218
   16    H    CYS   4           HN       CYS   4  -1.375   3.039   2.582
   17    HA   CYS   4           HA       CYS   4  -0.150   5.556   2.225
   18   1HB   CYS   4          HB2       CYS   4   1.228   2.855   2.368
   19   2HB   CYS   4          HB1       CYS   4   1.901   4.399   2.877
   20    H    ARG   5           HN       ARG   5   2.056   3.378   0.800
   21    HA   ARG   5           HA       ARG   5   1.198   3.906  -1.957
   22   1HB   ARG   5          HB2       ARG   5   3.419   5.321  -0.526
   23   2HB   ARG   5          HB1       ARG   5   3.632   4.953  -2.237
   24   1HG   ARG   5          HG2       ARG   5   1.144   5.957  -2.352
   25   2HG   ARG   5          HG1       ARG   5   1.717   6.824  -0.926
   26   1HD   ARG   5          HD2       ARG   5   3.352   7.980  -2.115
   27   2HD   ARG   5          HD1       ARG   5   3.480   6.721  -3.359
   28    HE   ARG   5           HE       ARG   5   1.310   7.484  -4.255
   29   1HH1  ARG   5          HH21      ARG   5   3.311   9.874  -3.869
   30   2HH1  ARG   5          HH22      ARG   5   2.200  11.098  -3.351
   31   1HH2  ARG   5          HH11      ARG   5  -0.369   8.861  -2.701
   32   2HH2  ARG   5          HH12      ARG   5   0.115  10.523  -2.690
   33    H    GLY   6           HN       GLY   6   4.482   3.428  -0.860
   34   1HA   GLY   6          HA2       GLY   6   4.500   0.736  -2.143
   35   2HA   GLY   6          HA1       GLY   6   5.928   1.708  -1.777
   36    H    ASP   7           HN       ASP   7   3.479   1.548   0.667
   37    HA   ASP   7           HA       ASP   7   5.103  -0.464   2.184
   38   1HB   ASP   7          HB2       ASP   7   4.071   2.270   2.895
   39   2HB   ASP   7          HB1       ASP   7   4.301   1.072   4.169
   40    H    CYS   8           HN       CYS   8   1.987   1.263   2.170
   41    HA   CYS   8           HA       CYS   8   0.652  -1.047   3.447
   42   1HB   CYS   8          HB2       CYS   8  -0.328   1.644   2.437
   43   2HB   CYS   8          HB1       CYS   8  -1.292   0.515   3.385
   44    H    PHE   9           HN       PHE   9   1.859  -1.327   0.799
   45    HA   PHE   9           HA       PHE   9   0.102  -1.077  -1.376
   46   1HB   PHE   9          HB2       PHE   9   1.594  -2.784  -2.390
   47   2HB   PHE   9          HB1       PHE   9   2.509  -1.562  -1.507
   48    HD1  PHE   9           HD1      PHE   9   1.078  -4.995  -1.242
   49    HD2  PHE   9           HD2      PHE   9   3.882  -2.155   0.339
   50    HE1  PHE   9           HE1      PHE   9   2.066  -6.765   0.184
   51    HE2  PHE   9           HE2      PHE   9   4.871  -3.925   1.766
   52    HZ   PHE   9           HZ       PHE   9   3.962  -6.230   1.689
   53    H    CYS  10           HN       CYS  10  -1.062  -2.872  -2.526
   54    HA   CYS  10           HA       CYS  10  -2.111  -4.968  -0.651
   55   1HB   CYS  10          HB2       CYS  10  -4.319  -4.589  -1.753
   56   2HB   CYS  10          HB1       CYS  10  -3.729  -3.145  -0.937
   57    H    GLY  11           HN       GLY  11  -0.190  -4.662  -3.215
   58   1HA   GLY  11          HA2       GLY  11  -1.363  -7.018  -4.645
   59   2HA   GLY  11          HA1       GLY  11  -0.421  -5.771  -5.466
  Start of MODEL   11
    1   1H    ALA   1          HT1       ALA   1  -5.111  -2.870   3.993
    2   2H    ALA   1          HT2       ALA   1  -3.653  -2.013   3.833
    3   3H    ALA   1          HT3       ALA   1  -3.967  -3.352   2.835
    4    HA   ALA   1           HA       ALA   1  -5.914  -2.097   1.906
    5   1HB   ALA   1          HB1       ALA   1  -5.943   0.302   2.446
    6   2HB   ALA   1          HB2       ALA   1  -4.519   0.102   3.467
    7   3HB   ALA   1          HB3       ALA   1  -6.046  -0.650   3.927
    8    H    CYS   2           HN       CYS   2  -5.277   0.017   0.392
    9    HA   CYS   2           HA       CYS   2  -2.473  -0.285  -0.590
   10   1HB   CYS   2          HB2       CYS   2  -4.793  -1.470  -1.718
   11   2HB   CYS   2          HB1       CYS   2  -4.405  -0.098  -2.754
   12    H    ASP   3           HN       ASP   3  -2.356   1.882   0.458
   13    HA   ASP   3           HA       ASP   3  -3.671   3.987  -1.232
   14   1HB   ASP   3          HB2       ASP   3  -3.325   3.675   1.729
   15   2HB   ASP   3          HB1       ASP   3  -3.481   5.289   1.037
   16    H    CYS   4           HN       CYS   4  -1.157   3.836   1.229
   17    HA   CYS   4           HA       CYS   4   0.438   5.974   0.345
   18   1HB   CYS   4          HB2       CYS   4   1.341   3.326   1.526
   19   2HB   CYS   4          HB1       CYS   4   2.220   4.847   1.619
   20    H    ARG   5           HN       ARG   5   2.484   3.267   0.027
   21    HA   ARG   5           HA       ARG   5   2.111   2.976  -2.870
   22   1HB   ARG   5          HB2       ARG   5   4.228   4.608  -1.551
   23   2HB   ARG   5          HB1       ARG   5   4.729   3.625  -2.928
   24   1HG   ARG   5          HG2       ARG   5   2.553   4.658  -4.038
   25   2HG   ARG   5          HG1       ARG   5   2.810   5.925  -2.838
   26   1HD   ARG   5          HD2       ARG   5   5.197   6.113  -3.657
   27   2HD   ARG   5          HD1       ARG   5   4.758   5.016  -4.982
   28    HE   ARG   5           HE       ARG   5   3.527   7.703  -4.528
   29   1HH1  ARG   5          HH21      ARG   5   2.153   5.239  -5.983
   30   2HH1  ARG   5          HH22      ARG   5   2.351   5.754  -7.625
   31   1HH2  ARG   5          HH11      ARG   5   4.641   8.239  -6.851
   32   2HH2  ARG   5          HH12      ARG   5   3.758   7.451  -8.116
   33    H    GLY   6           HN       GLY   6   5.053   2.582  -1.031
   34   1HA   GLY   6          HA2       GLY   6   4.883  -0.375  -1.418
   35   2HA   GLY   6          HA1       GLY   6   6.373   0.534  -1.151
   36    H    ASP   7           HN       ASP   7   3.674   1.482   0.794
   37    HA   ASP   7           HA       ASP   7   4.799  -0.067   3.100
   38   1HB   ASP   7          HB2       ASP   7   4.001   2.828   2.793
   39   2HB   ASP   7          HB1       ASP   7   4.071   2.072   4.386
   40    H    CYS   8           HN       CYS   8   1.953   1.755   1.974
   41    HA   CYS   8           HA       CYS   8   0.191   0.156   3.737
   42   1HB   CYS   8          HB2       CYS   8  -0.300   2.391   1.741
   43   2HB   CYS   8          HB1       CYS   8  -1.525   1.725   2.817
   44    H    PHE   9           HN       PHE   9   1.706  -1.072   1.524
   45    HA   PHE   9           HA       PHE   9   0.279  -1.501  -0.843
   46   1HB   PHE   9          HB2       PHE   9   1.686  -3.533  -0.977
   47   2HB   PHE   9          HB1       PHE   9   2.609  -2.151  -0.390
   48    HD1  PHE   9           HD1      PHE   9   0.732  -5.174   0.733
   49    HD2  PHE   9           HD2      PHE   9   3.661  -2.198   1.733
   50    HE1  PHE   9           HE1      PHE   9   1.303  -6.429   2.792
   51    HE2  PHE   9           HE2      PHE   9   4.232  -3.453   3.794
   52    HZ   PHE   9           HZ       PHE   9   3.053  -5.569   4.324
   53    H    CYS  10           HN       CYS  10  -0.910  -3.510  -1.499
   54    HA   CYS  10           HA       CYS  10  -2.480  -4.719   0.754
   55   1HB   CYS  10          HB2       CYS  10  -4.422  -4.624  -0.821
   56   2HB   CYS  10          HB1       CYS  10  -3.790  -3.028  -0.442
   57    H    GLY  11           HN       GLY  11  -0.201  -5.441  -1.439
   58   1HA   GLY  11          HA2       GLY  11  -1.423  -8.075  -2.168
   59   2HA   GLY  11          HA1       GLY  11  -0.187  -7.270  -3.137
  Start of MODEL   12
    1   1H    ALA   1          HT1       ALA   1  -4.368  -3.146   3.472
    2   2H    ALA   1          HT2       ALA   1  -2.955  -2.483   2.800
    3   3H    ALA   1          HT3       ALA   1  -3.885  -3.590   1.908
    4    HA   ALA   1           HA       ALA   1  -5.673  -2.037   1.674
    5   1HB   ALA   1          HB1       ALA   1  -3.964  -0.456   3.619
    6   2HB   ALA   1          HB2       ALA   1  -5.536  -1.185   3.950
    7   3HB   ALA   1          HB3       ALA   1  -5.412   0.179   2.838
    8    H    CYS   2           HN       CYS   2  -5.320   0.420   0.736
    9    HA   CYS   2           HA       CYS   2  -2.742   0.566  -0.775
   10   1HB   CYS   2          HB2       CYS   2  -5.525   0.106  -1.757
   11   2HB   CYS   2          HB1       CYS   2  -4.531   1.224  -2.690
   12    H    ASP   3           HN       ASP   3  -2.509   2.339   0.889
   13    HA   ASP   3           HA       ASP   3  -3.945   4.796  -0.066
   14   1HB   ASP   3          HB2       ASP   3  -3.557   3.736   2.728
   15   2HB   ASP   3          HB1       ASP   3  -3.977   5.422   2.421
   16    H    CYS   4           HN       CYS   4  -1.488   4.023   2.337
   17    HA   CYS   4           HA       CYS   4   0.075   6.349   2.104
   18   1HB   CYS   4          HB2       CYS   4   1.058   3.514   2.562
   19   2HB   CYS   4          HB1       CYS   4   1.834   4.988   3.128
   20    H    ARG   5           HN       ARG   5   2.233   3.883   1.136
   21    HA   ARG   5           HA       ARG   5   1.889   4.378  -1.741
   22   1HB   ARG   5          HB2       ARG   5   3.959   5.635   0.001
   23   2HB   ARG   5          HB1       ARG   5   4.468   5.109  -1.604
   24   1HG   ARG   5          HG2       ARG   5   2.045   6.376  -2.091
   25   2HG   ARG   5          HG1       ARG   5   2.782   7.378  -0.841
   26   1HD   ARG   5          HD2       ARG   5   4.722   7.794  -2.166
   27   2HD   ARG   5          HD1       ARG   5   4.316   6.490  -3.300
   28    HE   ARG   5           HE       ARG   5   2.868   9.087  -3.090
   29   1HH1  ARG   5          HH11      ARG   5   4.382   7.894  -5.513
   30   2HH1  ARG   5          HH12      ARG   5   3.047   7.422  -6.510
   31   1HH2  ARG   5          HH21      ARG   5   0.711   7.665  -3.957
   32   2HH2  ARG   5          HH22      ARG   5   0.968   7.292  -5.629
   33    H    GLY   6           HN       GLY   6   4.758   3.548   0.090
   34   1HA   GLY   6          HA2       GLY   6   4.807   0.875  -1.237
   35   2HA   GLY   6          HA1       GLY   6   6.204   1.694  -0.535
   36    H    ASP   7           HN       ASP   7   3.498   2.040   1.485
   37    HA   ASP   7           HA       ASP   7   4.421  -0.275   3.148
   38   1HB   ASP   7          HB2       ASP   7   3.754   2.588   3.746
   39   2HB   ASP   7          HB1       ASP   7   3.527   1.377   5.009
   40    H    CYS   8           HN       CYS   8   1.626   1.860   2.554
   41    HA   CYS   8           HA       CYS   8  -0.209  -0.179   3.641
   42   1HB   CYS   8          HB2       CYS   8  -0.582   2.537   2.335
   43   2HB   CYS   8          HB1       CYS   8  -1.887   1.597   3.056
   44    H    PHE   9           HN       PHE   9   1.228  -1.214   1.552
   45    HA   PHE   9           HA       PHE   9  -0.110  -0.862  -1.006
   46   1HB   PHE   9          HB2       PHE   9   1.573  -2.440  -1.772
   47   2HB   PHE   9          HB1       PHE   9   2.330  -1.282  -0.684
   48    HD1  PHE   9           HD1      PHE   9   1.192  -4.765  -1.084
   49    HD2  PHE   9           HD2      PHE   9   3.123  -1.957   1.524
   50    HE1  PHE   9           HE1      PHE   9   2.000  -6.636   0.327
   51    HE2  PHE   9           HE2      PHE   9   3.929  -3.827   2.939
   52    HZ   PHE   9           HZ       PHE   9   3.369  -6.167   2.340
   53    H    CYS  10           HN       CYS  10  -1.010  -2.811  -2.194
   54    HA   CYS  10           HA       CYS  10  -2.686  -4.439  -0.354
   55   1HB   CYS  10          HB2       CYS  10  -2.842  -3.684  -3.276
   56   2HB   CYS  10          HB1       CYS  10  -3.950  -4.838  -2.537
   57    H    GLY  11           HN       GLY  11  -0.117  -4.681  -2.607
   58   1HA   GLY  11          HA2       GLY  11   0.633  -7.313  -1.953
   59   2HA   GLY  11          HA1       GLY  11  -0.411  -7.433  -3.372
  Start of MODEL   13
    1   1H    ALA   1          HT1       ALA   1  -1.568   3.913  -2.008
    2   2H    ALA   1          HT2       ALA   1  -2.714   4.973  -1.337
    3   3H    ALA   1          HT3       ALA   1  -2.637   4.756  -3.020
    4    HA   ALA   1           HA       ALA   1  -4.519   3.550  -1.938
    5   1HB   ALA   1          HB1       ALA   1  -4.094   2.661  -4.004
    6   2HB   ALA   1          HB2       ALA   1  -3.435   1.312  -3.078
    7   3HB   ALA   1          HB3       ALA   1  -2.358   2.560  -3.705
    8    H    CYS   2           HN       CYS   2  -4.698   1.073  -1.188
    9    HA   CYS   2           HA       CYS   2  -2.704   0.456   0.938
   10   1HB   CYS   2          HB2       CYS   2  -5.719   0.657   1.300
   11   2HB   CYS   2          HB1       CYS   2  -4.564   0.196   2.548
   12    H    ASP   3           HN       ASP   3  -2.241  -1.258  -0.799
   13    HA   ASP   3           HA       ASP   3  -4.217  -3.491  -0.472
   14   1HB   ASP   3          HB2       ASP   3  -2.976  -2.424  -3.008
   15   2HB   ASP   3          HB1       ASP   3  -3.870  -3.942  -2.925
   16    H    CYS   4           HN       CYS   4  -1.148  -2.947  -2.111
   17    HA   CYS   4           HA       CYS   4  -0.117  -5.574  -1.736
   18   1HB   CYS   4          HB2       CYS   4   1.425  -2.953  -1.863
   19   2HB   CYS   4          HB1       CYS   4   2.021  -4.544  -2.330
   20    H    ARG   5           HN       ARG   5   2.188  -3.568  -0.253
   21    HA   ARG   5           HA       ARG   5   1.155  -3.956   2.472
   22   1HB   ARG   5          HB2       ARG   5   3.440  -5.478   1.224
   23   2HB   ARG   5          HB1       ARG   5   3.395  -5.207   2.965
   24   1HG   ARG   5          HG2       ARG   5   0.969  -6.132   2.817
   25   2HG   ARG   5          HG1       ARG   5   1.476  -6.772   1.253
   26   1HD   ARG   5          HD2       ARG   5   2.955  -7.286   3.861
   27   2HD   ARG   5          HD1       ARG   5   1.819  -8.424   3.110
   28    HE   ARG   5           HE       ARG   5   4.468  -7.659   2.022
   29   1HH1  ARG   5          HH11      ARG   5   2.809 -10.368   2.469
   30   2HH1  ARG   5          HH12      ARG   5   2.730 -10.887   0.818
   31   1HH2  ARG   5          HH21      ARG   5   3.790  -7.845  -0.465
   32   2HH2  ARG   5          HH22      ARG   5   3.286  -9.458  -0.844
   33    H    GLY   6           HN       GLY   6   4.399  -3.657   1.176
   34   1HA   GLY   6          HA2       GLY   6   4.642  -0.972   2.479
   35   2HA   GLY   6          HA1       GLY   6   5.994  -2.086   2.252
   36    H    ASP   7           HN       ASP   7   3.763  -1.968  -0.377
   37    HA   ASP   7           HA       ASP   7   5.636  -0.175  -1.875
   38   1HB   ASP   7          HB2       ASP   7   4.294  -2.792  -2.535
   39   2HB   ASP   7          HB1       ASP   7   4.785  -1.704  -3.834
   40    H    CYS   8           HN       CYS   8   2.337  -1.391  -1.611
   41    HA   CYS   8           HA       CYS   8   1.310   0.953  -3.143
   42   1HB   CYS   8          HB2       CYS   8   0.008  -1.570  -2.053
   43   2HB   CYS   8          HB1       CYS   8  -0.798  -0.378  -3.073
   44    H    PHE   9           HN       PHE   9   2.484   0.920  -0.373
   45    HA   PHE   9           HA       PHE   9   0.815   1.024   1.769
   46   1HB   PHE   9          HB2       PHE   9   2.476   2.360   2.769
   47   2HB   PHE   9          HB1       PHE   9   3.324   1.498   1.493
   48    HD1  PHE   9           HD1      PHE   9   2.442   3.077  -0.918
   49    HD2  PHE   9           HD2      PHE   9   3.684   4.351   2.992
   50    HE1  PHE   9           HE1      PHE   9   3.187   5.246  -1.856
   51    HE2  PHE   9           HE2      PHE   9   4.422   6.515   2.050
   52    HZ   PHE   9           HZ       PHE   9   4.177   6.964  -0.370
   53    H    CYS  10           HN       CYS  10  -0.069   3.021   2.931
   54    HA   CYS  10           HA       CYS  10  -1.909   4.406   1.088
   55   1HB   CYS  10          HB2       CYS  10  -1.681   4.465   4.108
   56   2HB   CYS  10          HB1       CYS  10  -3.090   4.919   3.154
   57    H    GLY  11           HN       GLY  11   1.136   5.201   1.734
   58   1HA   GLY  11          HA2       GLY  11   1.984   7.448   1.255
   59   2HA   GLY  11          HA1       GLY  11   0.475   8.097   1.895
  Start of MODEL   14
    1   1H    ALA   1          HT1       ALA   1   1.568  -2.442  -3.701
    2   2H    ALA   1          HT2       ALA   1   1.869  -4.038  -3.202
    3   3H    ALA   1          HT3       ALA   1   2.512  -3.468  -4.668
    4    HA   ALA   1           HA       ALA   1   4.184  -3.577  -2.850
    5   1HB   ALA   1          HB1       ALA   1   3.766  -0.714  -3.572
    6   2HB   ALA   1          HB2       ALA   1   3.814  -1.871  -4.902
    7   3HB   ALA   1          HB3       ALA   1   5.187  -1.732  -3.805
    8    H    CYS   2           HN       CYS   2   4.831  -1.155  -1.510
    9    HA   CYS   2           HA       CYS   2   2.638  -0.793   0.502
   10   1HB   CYS   2          HB2       CYS   2   5.557  -1.403   1.093
   11   2HB   CYS   2          HB1       CYS   2   4.276  -1.192   2.284
   12    H    ASP   3           HN       ASP   3   2.765   1.255  -1.082
   13    HA   ASP   3           HA       ASP   3   4.530   3.230   0.295
   14   1HB   ASP   3          HB2       ASP   3   4.289   2.643  -2.655
   15   2HB   ASP   3          HB1       ASP   3   4.928   4.178  -2.065
   16    H    CYS   4           HN       CYS   4   1.967   2.831  -2.069
   17    HA   CYS   4           HA       CYS   4   0.845   5.449  -1.860
   18   1HB   CYS   4          HB2       CYS   4  -0.581   2.824  -2.404
   19   2HB   CYS   4          HB1       CYS   4  -1.077   4.418  -2.957
   20    H    ARG   5           HN       ARG   5  -1.784   3.585  -1.093
   21    HA   ARG   5           HA       ARG   5  -1.400   3.568   1.814
   22   1HB   ARG   5          HB2       ARG   5  -2.814   5.677   0.301
   23   2HB   ARG   5          HB1       ARG   5  -3.707   5.042   1.682
   24   1HG   ARG   5          HG2       ARG   5  -1.052   5.374   2.582
   25   2HG   ARG   5          HG1       ARG   5  -1.428   6.828   1.657
   26   1HD   ARG   5          HD2       ARG   5  -3.458   5.791   3.621
   27   2HD   ARG   5          HD1       ARG   5  -2.077   6.738   4.209
   28    HE   ARG   5           HE       ARG   5  -4.110   7.714   2.256
   29   1HH1  ARG   5          HH11      ARG   5  -3.040   8.624   5.143
   30   2HH1  ARG   5          HH12      ARG   5  -2.358  10.149   4.686
   31   1HH2  ARG   5          HH21      ARG   5  -2.512   9.500   1.283
   32   2HH2  ARG   5          HH22      ARG   5  -2.059  10.645   2.501
   33    H    GLY   6           HN       GLY   6  -4.373   3.933   0.001
   34   1HA   GLY   6          HA2       GLY   6  -5.352   1.331   1.011
   35   2HA   GLY   6          HA1       GLY   6  -6.317   2.555   0.183
   36    H    ASP   7           HN       ASP   7  -3.250   1.686  -1.210
   37    HA   ASP   7           HA       ASP   7  -4.574  -0.143  -3.150
   38   1HB   ASP   7          HB2       ASP   7  -2.989   2.377  -3.724
   39   2HB   ASP   7          HB1       ASP   7  -3.408   1.191  -4.961
   40    H    CYS   8           HN       CYS   8  -1.386   1.435  -2.952
   41    HA   CYS   8           HA       CYS   8  -0.048  -1.160  -3.311
   42   1HB   CYS   8          HB2       CYS   8   1.290   1.415  -2.492
   43   2HB   CYS   8          HB1       CYS   8   1.920   0.144  -3.527
   44    H    PHE   9           HN       PHE   9  -1.636  -1.335  -1.132
   45    HA   PHE   9           HA       PHE   9  -0.362  -0.500   1.333
   46   1HB   PHE   9          HB2       PHE   9  -2.245  -1.814   2.318
   47   2HB   PHE   9          HB1       PHE   9  -2.780  -0.666   1.094
   48    HD1  PHE   9           HD1      PHE   9  -1.774  -4.252   1.523
   49    HD2  PHE   9           HD2      PHE   9  -4.057  -1.401  -0.733
   50    HE1  PHE   9           HE1      PHE   9  -2.815  -6.101   0.243
   51    HE2  PHE   9           HE2      PHE   9  -5.096  -3.250  -2.017
   52    HZ   PHE   9           HZ       PHE   9  -4.476  -5.600  -1.528
   53    H    CYS  10           HN       CYS  10   0.278  -2.085   3.041
   54    HA   CYS  10           HA       CYS  10   1.752  -4.391   1.861
   55   1HB   CYS  10          HB2       CYS  10   2.373  -2.329   3.669
   56   2HB   CYS  10          HB1       CYS  10   2.256  -3.781   4.661
   57    H    GLY  11           HN       GLY  11  -1.172  -3.867   3.285
   58   1HA   GLY  11          HA2       GLY  11  -1.887  -6.520   3.714
   59   2HA   GLY  11          HA1       GLY  11  -1.232  -5.983   5.262
  Start of MODEL   15
    1   1H    ALA   1          HT1       ALA   1   5.782  -3.028  -0.941
    2   2H    ALA   1          HT2       ALA   1   4.177  -2.546  -1.226
    3   3H    ALA   1          HT3       ALA   1   4.703  -2.870   0.357
    4    HA   ALA   1           HA       ALA   1   6.256  -0.975   0.215
    5   1HB   ALA   1          HB1       ALA   1   5.291   0.417  -1.966
    6   2HB   ALA   1          HB2       ALA   1   5.261  -1.250  -2.541
    7   3HB   ALA   1          HB3       ALA   1   6.769  -0.545  -1.960
    8    H    CYS   2           HN       CYS   2   5.140   1.468  -0.152
    9    HA   CYS   2           HA       CYS   2   2.321   1.357   0.799
   10   1HB   CYS   2          HB2       CYS   2   4.783   2.311   2.220
   11   2HB   CYS   2          HB1       CYS   2   3.291   3.220   2.462
   12    H    ASP   3           HN       ASP   3   1.988   2.182  -1.421
   13    HA   ASP   3           HA       ASP   3   2.795   5.064  -1.670
   14   1HB   ASP   3          HB2       ASP   3   2.826   2.752  -3.558
   15   2HB   ASP   3          HB1       ASP   3   2.552   4.365  -4.219
   16    H    CYS   4           HN       CYS   4   0.493   2.833  -3.160
   17    HA   CYS   4           HA       CYS   4  -1.447   4.746  -3.915
   18   1HB   CYS   4          HB2       CYS   4  -1.813   1.882  -2.976
   19   2HB   CYS   4          HB1       CYS   4  -2.968   2.784  -3.950
   20    H    ARG   5           HN       ARG   5  -3.016   2.642  -1.706
   21    HA   ARG   5           HA       ARG   5  -2.845   4.501   0.567
   22   1HB   ARG   5          HB2       ARG   5  -5.131   4.297  -1.345
   23   2HB   ARG   5          HB1       ARG   5  -5.517   4.508   0.364
   24   1HG   ARG   5          HG2       ARG   5  -3.696   6.407   0.241
   25   2HG   ARG   5          HG1       ARG   5  -4.050   6.361  -1.486
   26   1HD   ARG   5          HD2       ARG   5  -6.539   6.531  -0.802
   27   2HD   ARG   5          HD1       ARG   5  -5.927   7.026   0.788
   28    HE   ARG   5           HE       ARG   5  -5.345   8.469  -1.767
   29   1HH1  ARG   5          HH11      ARG   5  -7.015   9.233   0.830
   30   2HH1  ARG   5          HH12      ARG   5  -5.969  10.458   1.466
   31   1HH2  ARG   5          HH21      ARG   5  -3.305   9.625  -0.591
   32   2HH2  ARG   5          HH22      ARG   5  -3.868  10.680   0.662
   33    H    GLY   6           HN       GLY   6  -5.378   2.307  -0.431
   34   1HA   GLY   6          HA2       GLY   6  -4.673   0.480   1.843
   35   2HA   GLY   6          HA1       GLY   6  -6.328   0.764   1.292
   36    H    ASP   7           HN       ASP   7  -3.823   0.573  -1.107
   37    HA   ASP   7           HA       ASP   7  -4.700  -2.204  -1.788
   38   1HB   ASP   7          HB2       ASP   7  -4.352   0.267  -3.496
   39   2HB   ASP   7          HB1       ASP   7  -4.433  -1.348  -4.198
   40    H    CYS   8           HN       CYS   8  -2.175   0.258  -2.273
   41    HA   CYS   8           HA       CYS   8  -0.210  -1.874  -2.897
   42   1HB   CYS   8          HB2       CYS   8  -0.019   1.154  -2.752
   43   2HB   CYS   8          HB1       CYS   8   1.260   0.092  -3.335
   44    H    PHE   9           HN       PHE   9  -1.552  -1.417  -0.222
   45    HA   PHE   9           HA       PHE   9  -0.043  -0.212   1.739
   46   1HB   PHE   9          HB2       PHE   9  -0.990  -2.022   3.220
   47   2HB   PHE   9          HB1       PHE   9  -2.175  -1.242   2.175
   48    HD1  PHE   9           HD1      PHE   9  -3.433  -2.498   0.619
   49    HD2  PHE   9           HD2      PHE   9   0.033  -4.242   2.454
   50    HE1  PHE   9           HE1      PHE   9  -4.030  -4.701  -0.349
   51    HE2  PHE   9           HE2      PHE   9  -0.561  -6.445   1.486
   52    HZ   PHE   9           HZ       PHE   9  -2.593  -6.675   0.083
   53    H    CYS  10           HN       CYS  10   1.300  -1.465   3.477
   54    HA   CYS  10           HA       CYS  10   3.546  -2.772   2.075
   55   1HB   CYS  10          HB2       CYS  10   3.049  -1.549   4.781
   56   2HB   CYS  10          HB1       CYS  10   4.501  -2.503   4.483
   57    H    GLY  11           HN       GLY  11   0.949  -3.559   4.194
   58   1HA   GLY  11          HA2       GLY  11   0.257  -5.593   5.149
   59   2HA   GLY  11          HA1       GLY  11   1.191  -6.368   3.870
  Start of MODEL   16
    1   1H    ALA   1          HT1       ALA   1  -3.572   4.376  -3.487
    2   2H    ALA   1          HT2       ALA   1  -2.207   3.698  -2.736
    3   3H    ALA   1          HT3       ALA   1  -3.263   4.692  -1.850
    4    HA   ALA   1           HA       ALA   1  -5.009   3.070  -1.951
    5   1HB   ALA   1          HB1       ALA   1  -3.062   1.448  -3.612
    6   2HB   ALA   1          HB2       ALA   1  -4.276   2.505  -4.332
    7   3HB   ALA   1          HB3       ALA   1  -4.776   1.128  -3.350
    8    H    CYS   2           HN       CYS   2  -4.871   0.817  -0.857
    9    HA   CYS   2           HA       CYS   2  -2.337   0.390   0.659
   10   1HB   CYS   2          HB2       CYS   2  -4.574   1.769   1.630
   11   2HB   CYS   2          HB1       CYS   2  -4.768   0.140   2.276
   12    H    ASP   3           HN       ASP   3  -2.272  -1.494  -0.823
   13    HA   ASP   3           HA       ASP   3  -4.142  -3.655   0.090
   14   1HB   ASP   3          HB2       ASP   3  -3.285  -2.818  -2.671
   15   2HB   ASP   3          HB1       ASP   3  -3.935  -4.428  -2.361
   16    H    CYS   4           HN       CYS   4  -1.306  -3.372  -1.988
   17    HA   CYS   4           HA       CYS   4  -0.180  -5.904  -1.478
   18   1HB   CYS   4          HB2       CYS   4   1.294  -3.285  -1.900
   19   2HB   CYS   4          HB1       CYS   4   1.890  -4.890  -2.303
   20    H    ARG   5           HN       ARG   5   2.193  -3.741  -0.339
   21    HA   ARG   5           HA       ARG   5   1.453  -3.999   2.490
   22   1HB   ARG   5          HB2       ARG   5   3.584  -5.592   1.089
   23   2HB   ARG   5          HB1       ARG   5   3.808  -5.154   2.783
   24   1HG   ARG   5          HG2       ARG   5   1.370  -6.078   3.068
   25   2HG   ARG   5          HG1       ARG   5   1.704  -6.910   1.548
   26   1HD   ARG   5          HD2       ARG   5   3.742  -7.912   2.550
   27   2HD   ARG   5          HD1       ARG   5   3.361  -7.112   4.087
   28    HE   ARG   5           HE       ARG   5   1.326  -8.473   4.231
   29   1HH1  ARG   5          HH21      ARG   5   3.300 -10.624   4.015
   30   2HH1  ARG   5          HH22      ARG   5   2.728 -11.564   2.677
   31   1HH2  ARG   5          HH11      ARG   5   0.649  -9.066   1.467
   32   2HH2  ARG   5          HH12      ARG   5   1.228 -10.682   1.235
   33    H    GLY   6           HN       GLY   6   4.688  -3.772   1.191
   34   1HA   GLY   6          HA2       GLY   6   4.898  -0.996   2.253
   35   2HA   GLY   6          HA1       GLY   6   6.258  -2.059   1.882
   36    H    ASP   7           HN       ASP   7   3.753  -2.082  -0.476
   37    HA   ASP   7           HA       ASP   7   5.351  -0.228  -2.211
   38   1HB   ASP   7          HB2       ASP   7   3.925  -2.831  -2.836
   39   2HB   ASP   7          HB1       ASP   7   4.644  -1.787  -4.062
   40    H    CYS   8           HN       CYS   8   2.148  -1.759  -1.897
   41    HA   CYS   8           HA       CYS   8   0.876   0.516  -3.289
   42   1HB   CYS   8          HB2       CYS   8  -0.197  -2.017  -2.002
   43   2HB   CYS   8          HB1       CYS   8  -1.148  -0.912  -2.991
   44    H    PHE   9           HN       PHE   9   2.249   0.930  -0.737
   45    HA   PHE   9           HA       PHE   9   0.615   0.989   1.539
   46   1HB   PHE   9          HB2       PHE   9   2.248   2.687   2.309
   47   2HB   PHE   9          HB1       PHE   9   3.053   1.359   1.474
   48    HD1  PHE   9           HD1      PHE   9   4.311   1.736  -0.509
   49    HD2  PHE   9           HD2      PHE   9   1.769   4.832   1.038
   50    HE1  PHE   9           HE1      PHE   9   5.281   3.341  -2.130
   51    HE2  PHE   9           HE2      PHE   9   2.738   6.437  -0.584
   52    HZ   PHE   9           HZ       PHE   9   4.493   5.692  -2.169
   53    H    CYS  10           HN       CYS  10  -0.400   2.933   2.567
   54    HA   CYS  10           HA       CYS  10  -1.441   4.911   0.565
   55   1HB   CYS  10          HB2       CYS  10  -3.610   4.733   1.778
   56   2HB   CYS  10          HB1       CYS  10  -3.120   3.193   1.083
   57    H    GLY  11           HN       GLY  11   0.581   4.713   3.062
   58   1HA   GLY  11          HA2       GLY  11   1.171   7.102   3.872
   59   2HA   GLY  11          HA1       GLY  11  -0.481   7.112   4.492
  Start of MODEL   17
    1   1H    ALA   1          HT1       ALA   1   5.205   4.160   2.311
    2   2H    ALA   1          HT2       ALA   1   3.630   3.595   2.017
    3   3H    ALA   1          HT3       ALA   1   4.540   4.278   0.756
    4    HA   ALA   1           HA       ALA   1   6.076   2.444   0.772
    5   1HB   ALA   1          HB1       ALA   1   4.363   1.417   3.053
    6   2HB   ALA   1          HB2       ALA   1   5.868   2.305   3.296
    7   3HB   ALA   1          HB3       ALA   1   5.887   0.741   2.479
    8    H    CYS   2           HN       CYS   2   5.385   0.061   0.221
    9    HA   CYS   2           HA       CYS   2   2.577  -0.111  -0.752
   10   1HB   CYS   2          HB2       CYS   2   5.152  -0.053  -2.292
   11   2HB   CYS   2          HB1       CYS   2   3.860  -1.101  -2.878
   12    H    ASP   3           HN       ASP   3   2.472  -1.664   1.059
   13    HA   ASP   3           HA       ASP   3   3.968  -4.199   0.475
   14   1HB   ASP   3          HB2       ASP   3   3.232  -2.766   3.003
   15   2HB   ASP   3          HB1       ASP   3   3.578  -4.497   3.030
   16    H    CYS   4           HN       CYS   4   1.119  -3.190   2.291
   17    HA   CYS   4           HA       CYS   4  -0.256  -5.666   2.198
   18   1HB   CYS   4          HB2       CYS   4  -1.392  -2.844   2.186
   19   2HB   CYS   4          HB1       CYS   4  -2.230  -4.289   2.747
   20    H    ARG   5           HN       ARG   5  -2.263  -3.372   0.608
   21    HA   ARG   5           HA       ARG   5  -1.552  -4.305  -2.096
   22   1HB   ARG   5          HB2       ARG   5  -3.771  -5.340  -0.438
   23   2HB   ARG   5          HB1       ARG   5  -4.222  -4.905  -2.086
   24   1HG   ARG   5          HG2       ARG   5  -1.945  -6.237  -2.613
   25   2HG   ARG   5          HG1       ARG   5  -2.407  -7.057  -1.122
   26   1HD   ARG   5          HD2       ARG   5  -4.689  -7.452  -2.109
   27   2HD   ARG   5          HD1       ARG   5  -4.084  -6.791  -3.642
   28    HE   ARG   5           HE       ARG   5  -3.034  -9.261  -2.322
   29   1HH1  ARG   5          HH21      ARG   5  -1.199  -7.538  -4.140
   30   2HH1  ARG   5          HH22      ARG   5  -1.340  -8.411  -5.629
   31   1HH2  ARG   5          HH11      ARG   5  -4.116 -10.221  -4.617
   32   2HH2  ARG   5          HH12      ARG   5  -2.989  -9.927  -5.899
   33    H    GLY   6           HN       GLY   6  -4.544  -3.145  -0.708
   34   1HA   GLY   6          HA2       GLY   6  -4.234  -0.584  -2.237
   35   2HA   GLY   6          HA1       GLY   6  -5.792  -1.390  -2.021
   36    H    ASP   7           HN       ASP   7  -3.542  -1.457   0.628
   37    HA   ASP   7           HA       ASP   7  -5.127   0.667   2.013
   38   1HB   ASP   7          HB2       ASP   7  -4.264  -2.098   2.842
   39   2HB   ASP   7          HB1       ASP   7  -4.634  -0.877   4.060
   40    H    CYS   8           HN       CYS   8  -2.065  -1.101   1.877
   41    HA   CYS   8           HA       CYS   8  -0.729   1.045   3.436
   42   1HB   CYS   8          HB2       CYS   8   0.176  -1.622   2.315
   43   2HB   CYS   8          HB1       CYS   8   1.181  -0.570   3.312
   44    H    PHE   9           HN       PHE   9  -1.825   1.195   0.602
   45    HA   PHE   9           HA       PHE   9  -0.059   1.150  -1.469
   46   1HB   PHE   9          HB2       PHE   9  -1.359   3.140  -2.317
   47   2HB   PHE   9          HB1       PHE   9  -2.357   1.820  -1.716
   48    HD1  PHE   9           HD1      PHE   9  -3.987   2.234  -0.078
   49    HD2  PHE   9           HD2      PHE   9  -0.774   5.036  -0.610
   50    HE1  PHE   9           HE1      PHE   9  -5.080   3.793   1.511
   51    HE2  PHE   9           HE2      PHE   9  -1.867   6.591   0.983
   52    HZ   PHE   9           HZ       PHE   9  -4.021   5.970   2.041
   53    H    CYS  10           HN       CYS  10   1.047   3.129  -2.534
   54    HA   CYS  10           HA       CYS  10   2.939   4.265  -0.580
   55   1HB   CYS  10          HB2       CYS  10   2.707   4.055  -3.575
   56   2HB   CYS  10          HB1       CYS  10   3.926   5.098  -2.845
   57    H    GLY  11           HN       GLY  11   0.258   5.238  -2.508
   58   1HA   GLY  11          HA2       GLY  11  -0.563   7.503  -1.302
   59   2HA   GLY  11          HA1       GLY  11   0.830   8.114  -2.199
  Start of MODEL   18
    1   1H    ALA   1          HT1       ALA   1   5.079  -0.627  -1.577
    2   2H    ALA   1          HT2       ALA   1   5.894  -1.199  -0.201
    3   3H    ALA   1          HT3       ALA   1   6.744  -0.354  -1.405
    4    HA   ALA   1           HA       ALA   1   6.373   1.117   0.460
    5   1HB   ALA   1          HB1       ALA   1   6.414   2.223  -1.611
    6   2HB   ALA   1          HB2       ALA   1   4.864   2.743  -0.951
    7   3HB   ALA   1          HB3       ALA   1   4.921   1.456  -2.155
    8    H    CYS   2           HN       CYS   2   4.503   2.541   1.399
    9    HA   CYS   2           HA       CYS   2   1.969   1.016   1.739
   10   1HB   CYS   2          HB2       CYS   2   4.089   1.654   3.751
   11   2HB   CYS   2          HB1       CYS   2   2.411   1.788   4.278
   12    H    ASP   3           HN       ASP   3   1.203   2.819   0.368
   13    HA   ASP   3           HA       ASP   3   0.974   5.374   1.927
   14   1HB   ASP   3          HB2       ASP   3   1.453   4.838  -1.000
   15   2HB   ASP   3          HB1       ASP   3   0.950   6.421  -0.406
   16    H    CYS   4           HN       CYS   4  -0.514   3.854  -0.896
   17    HA   CYS   4           HA       CYS   4  -3.036   5.121  -0.713
   18   1HB   CYS   4          HB2       CYS   4  -2.336   2.317  -1.643
   19   2HB   CYS   4          HB1       CYS   4  -3.786   3.206  -2.101
   20    H    ARG   5           HN       ARG   5  -3.658   1.767  -0.368
   21    HA   ARG   5           HA       ARG   5  -3.971   1.870   2.554
   22   1HB   ARG   5          HB2       ARG   5  -6.121   2.350   0.603
   23   2HB   ARG   5          HB1       ARG   5  -6.509   1.094   1.778
   24   1HG   ARG   5          HG2       ARG   5  -5.241   3.514   2.914
   25   2HG   ARG   5          HG1       ARG   5  -6.854   3.760   2.243
   26   1HD   ARG   5          HD2       ARG   5  -6.242   1.480   4.143
   27   2HD   ARG   5          HD1       ARG   5  -6.793   3.070   4.708
   28    HE   ARG   5           HE       ARG   5  -8.370   1.203   3.018
   29   1HH1  ARG   5          HH11      ARG   5  -9.220   2.408   5.694
   30   2HH1  ARG   5          HH12      ARG   5 -10.353   3.610   5.171
   31   1HH2  ARG   5          HH21      ARG   5  -9.299   3.545   1.867
   32   2HH2  ARG   5          HH22      ARG   5 -10.397   4.254   3.002
   33    H    GLY   6           HN       GLY   6  -5.680   0.026   0.121
   34   1HA   GLY   6          HA2       GLY   6  -4.241  -2.452   1.010
   35   2HA   GLY   6          HA1       GLY   6  -5.924  -2.434   0.470
   36    H    ASP   7           HN       ASP   7  -3.697  -0.359  -1.196
   37    HA   ASP   7           HA       ASP   7  -3.611  -2.305  -3.472
   38   1HB   ASP   7          HB2       ASP   7  -4.426   0.564  -3.255
   39   2HB   ASP   7          HB1       ASP   7  -3.643   0.043  -4.749
   40    H    CYS   8           HN       CYS   8  -2.080   0.580  -2.052
   41    HA   CYS   8           HA       CYS   8   0.444  -0.055  -3.480
   42   1HB   CYS   8          HB2       CYS   8  -0.379   2.188  -1.603
   43   2HB   CYS   8          HB1       CYS   8   1.139   2.126  -2.493
   44    H    PHE   9           HN       PHE   9  -0.832  -1.663  -1.252
   45    HA   PHE   9           HA       PHE   9   0.290  -1.465   1.239
   46   1HB   PHE   9          HB2       PHE   9   0.015  -3.934   1.330
   47   2HB   PHE   9          HB1       PHE   9  -1.363  -3.130   0.587
   48    HD1  PHE   9           HD1      PHE   9   1.398  -5.452   0.094
   49    HD2  PHE   9           HD2      PHE   9  -1.642  -3.173  -1.908
   50    HE1  PHE   9           HE1      PHE   9   1.671  -6.860  -1.930
   51    HE2  PHE   9           HE2      PHE   9  -1.361  -4.574  -3.930
   52    HZ   PHE   9           HZ       PHE   9   0.293  -6.418  -3.942
   53    H    CYS  10           HN       CYS  10   2.047  -3.060   2.136
   54    HA   CYS  10           HA       CYS  10   4.551  -2.506   0.648
   55   1HB   CYS  10          HB2       CYS  10   3.748  -3.270   3.450
   56   2HB   CYS  10          HB1       CYS  10   5.427  -3.438   2.939
   57    H    GLY  11           HN       GLY  11   3.096  -4.475  -0.631
   58   1HA   GLY  11          HA2       GLY  11   3.597  -6.581  -1.597
   59   2HA   GLY  11          HA1       GLY  11   4.911  -6.762  -0.434
  Start of MODEL   19
    1   1H    ALA   1          HT1       ALA   1  -5.549  -3.840   2.868
    2   2H    ALA   1          HT2       ALA   1  -3.939  -3.451   2.493
    3   3H    ALA   1          HT3       ALA   1  -5.044  -3.795   1.250
    4    HA   ALA   1           HA       ALA   1  -6.285  -1.799   1.705
    5   1HB   ALA   1          HB1       ALA   1  -5.529  -0.379   3.593
    6   2HB   ALA   1          HB2       ALA   1  -4.276  -1.561   3.970
    7   3HB   ALA   1          HB3       ALA   1  -5.977  -1.993   4.147
    8    H    CYS   2           HN       CYS   2  -5.227   0.557   1.557
    9    HA   CYS   2           HA       CYS   2  -2.568   0.480   0.228
   10   1HB   CYS   2          HB2       CYS   2  -5.263   1.149  -0.916
   11   2HB   CYS   2          HB1       CYS   2  -3.869   2.070  -1.481
   12    H    ASP   3           HN       ASP   3  -1.965   1.592   2.241
   13    HA   ASP   3           HA       ASP   3  -3.080   4.373   2.430
   14   1HB   ASP   3          HB2       ASP   3  -2.010   2.440   4.485
   15   2HB   ASP   3          HB1       ASP   3  -2.349   4.132   4.852
   16    H    CYS   4           HN       CYS   4  -0.148   2.664   3.398
   17    HA   CYS   4           HA       CYS   4   1.565   4.911   3.503
   18   1HB   CYS   4          HB2       CYS   4   2.222   2.058   2.687
   19   2HB   CYS   4          HB1       CYS   4   3.354   3.228   3.356
   20    H    ARG   5           HN       ARG   5   2.815   2.785   1.087
   21    HA   ARG   5           HA       ARG   5   1.828   4.414  -1.154
   22   1HB   ARG   5          HB2       ARG   5   4.513   4.666   0.113
   23   2HB   ARG   5          HB1       ARG   5   4.464   4.709  -1.650
   24   1HG   ARG   5          HG2       ARG   5   2.500   6.412  -1.282
   25   2HG   ARG   5          HG1       ARG   5   3.213   6.601   0.321
   26   1HD   ARG   5          HD2       ARG   5   5.467   6.902  -0.986
   27   2HD   ARG   5          HD1       ARG   5   4.408   7.269  -2.363
   28    HE   ARG   5           HE       ARG   5   4.390   8.767   0.227
   29   1HH1  ARG   5          HH21      ARG   5   2.162   8.367  -2.112
   30   2HH1  ARG   5          HH22      ARG   5   2.193   9.983  -2.733
   31   1HH2  ARG   5          HH11      ARG   5   5.057  10.881  -0.997
   32   2HH2  ARG   5          HH12      ARG   5   3.831  11.406  -2.103
   33    H    GLY   6           HN       GLY   6   4.769   2.573  -0.702
   34   1HA   GLY   6          HA2       GLY   6   3.742   0.497  -2.609
   35   2HA   GLY   6          HA1       GLY   6   5.429   1.024  -2.576
   36    H    ASP   7           HN       ASP   7   3.759   0.780   0.457
   37    HA   ASP   7           HA       ASP   7   5.167  -1.797   0.995
   38   1HB   ASP   7          HB2       ASP   7   4.937   0.758   2.590
   39   2HB   ASP   7          HB1       ASP   7   5.384  -0.765   3.362
   40    H    CYS   8           HN       CYS   8   2.499   0.333   1.910
   41    HA   CYS   8           HA       CYS   8   1.090  -1.915   3.252
   42   1HB   CYS   8          HB2       CYS   8   0.520   1.046   2.875
   43   2HB   CYS   8          HB1       CYS   8  -0.484  -0.039   3.834
   44    H    PHE   9           HN       PHE   9   1.631  -1.558   0.259
   45    HA   PHE   9           HA       PHE   9  -0.505  -0.794  -1.274
   46   1HB   PHE   9          HB2       PHE   9   0.450  -2.151  -2.967
   47   2HB   PHE   9          HB1       PHE   9   1.782  -1.688  -1.918
   48    HD1  PHE   9           HD1      PHE   9   1.085  -4.204  -3.859
   49    HD2  PHE   9           HD2      PHE   9   1.399  -3.579   0.379
   50    HE1  PHE   9           HE1      PHE   9   1.641  -6.593  -3.546
   51    HE2  PHE   9           HE2      PHE   9   1.949  -5.976   0.685
   52    HZ   PHE   9           HZ       PHE   9   2.069  -7.480  -1.279
   53    H    CYS  10           HN       CYS  10  -1.993  -2.412  -2.560
   54    HA   CYS  10           HA       CYS  10  -3.660  -3.785  -0.542
   55   1HB   CYS  10          HB2       CYS  10  -3.948  -2.913  -3.420
   56   2HB   CYS  10          HB1       CYS  10  -5.183  -3.888  -2.627
   57    H    GLY  11           HN       GLY  11  -1.049  -4.993  -1.791
   58   1HA   GLY  11          HA2       GLY  11  -0.497  -7.306  -2.093
   59   2HA   GLY  11          HA1       GLY  11  -2.223  -7.661  -2.169