*HEADER    CELL ADHESION                           15-SEP-00   1FUL              
*TITLE     SOLUTION STRUCTURE OF AN RGD PEPTIDE ISOMER-B                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RGD PEPTIDE ISOMER-B;                                      
*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 II' BETA-TURN                                  
*EXPDTA    NMR, 19 STRUCTURES                                                    
*AUTHOR    N.ASSA-MUNT, X.JIA, P.LAAKKONEN, E.RUOSLAHTI                          
*REVDAT   1   16-MAY-01 1FUL    0                                                
!RGD_B noe constraints

assign ( resid 1 and name HN* ) ( resid 1 and name HA ) 3.3 1.5 0.62
assign ( resid 1 and name HN* ) ( resid 1 and name HB* ) 3.3 1.5 1.74
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* ) 5 3.2 0.88

assign ( resid 2 and name HN ) ( resid 1 and name HN* ) 3.6 1.5 0.62
assign ( resid 2 and name HN ) ( resid 1 and name HA ) 2.7 0.9 0
assign ( resid 2 and name HN ) ( resid 1 and name HB* ) 2.7 0.9 1.38
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* ) 3.3 1.5 0.62
assign ( resid 2 and name HA ) ( resid 2 and name HB* ) 2.7 0.9 0.21
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 1.38
assign ( resid 2 and name HA ) ( resid 5 and name HA ) 6 3 0
assign ( resid 2 and name HA ) ( resid 8 and name HB* ) 6 3 0.88

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* ) 3.3 1.5 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 0.21
assign ( resid 3 and name HN ) ( resid 4 and name HN ) 5 3.2 0
assign ( resid 3 and name HN ) ( resid 5 and name HN ) 5 3.2 0
assign ( resid 3 and name HN ) ( resid 2 and name HN ) 3.6 1.5 0
assign ( resid 3 and name HN ) ( resid 8 and name HB* ) 6 3 0.88
assign ( resid 3 and name HA ) ( resid 4 and name HA ) 5 3.2 0
assign ( resid 3 and name HA ) ( resid 3 and name HB* ) 2.7 0.9 0.21
assign ( resid 3 and name HB* ) ( resid 5 and name HG* ) 5 3.2 1.76
assign ( resid 3 and name HA ) ( resid 8 and name HB* ) 6 3 0.88
assign ( resid 3 and name HA ) ( resid 2 and name HB* ) 5 3.2 0.88

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 HB1 ) 3.3 1.5 0
assign ( resid 4 and name HN ) ( resid 4 and name HB2 ) 5 3.2 0
assign ( resid 4 and name HN ) ( resid 8 and name HN ) 6 3 0
assign ( resid 4 and name HN ) ( resid 6 and name HN ) 6 3 0
assign ( resid 4 and name HN ) ( resid 9 and name HN ) 6 3 0
assign ( resid 4 and name HN ) ( resid 10 and name HN ) 5 3.2 0
assign ( resid 4 and name HN ) ( resid 10 and name HA ) 6 3 0
assign ( resid 4 and name HN ) ( resid 10 and name HB* ) 6 3 0.88
assign ( resid 4 and name HN ) ( resid 8 and name HB* ) 5 3.2 0.88
assign ( resid 4 and name HA ) ( resid 4 and name HB* ) 2.7 0.9 0.21
assign ( resid 4 and name HA ) ( resid 5 and name HG* ) 6 3 0.88
assign ( resid 4 and name HA ) ( resid 6 and name HA* ) 6 3 0.8
assign ( resid 4 and name HA ) ( resid 8 and name HB* ) 3.3 1.5 0.88

assign ( resid 5 and name HN ) ( resid 4 and name HA ) 3.3 1.5 0
assign ( resid 5 and name HN ) ( resid 4 and name HB* ) 5 3.2 0.88
assign ( resid 5 and name HN ) ( resid 4 and name HN ) 3.6 1.5 0
assign ( resid 5 and name HN ) ( resid 7 and name HN ) 6 3 0
assign ( resid 5 and name HN ) ( resid 10 and name HN ) 6 3 0
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 5 and name HD* ) 5 3.2 0.88
assign ( resid 5 and name HN ) ( resid 3 and name HA ) 6 3 0
assign ( resid 5 and name HN ) ( resid 8 and name HB* ) 5 3.2 0.88
assign ( resid 5 and name HA ) ( resid 4 and name HA ) 5 3.2 0
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 0.8
assign ( resid 5 and name HD* ) ( resid 5 and name HB* ) 3.3 1.5 1.5
assign ( resid 5 and name HD* ) ( resid 5 and name HG* ) 2.7 0.9 1.09
assign ( resid 5 and name HH** ) ( resid 2 and name HA ) 6 3 0.88
assign ( resid 5 and name HH** ) ( resid 5 and name HA ) 5 3.2 0.88
assign ( resid 5 and name HH** ) ( resid 5 and name HB* ) 5 3.2 1.5
assign ( resid 5 and name HH** ) ( resid 5 and name HG* ) 3.3 1.5 1.5
assign ( resid 5 and name HH** ) ( resid 5 and name HD* ) 3.3 1.5 1.5

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 5 and name HD* ) 5 3.2 0.88
assign ( resid 6 and name HN ) ( resid 4 and name HA ) 5 3.2 0
assign ( resid 6 and name HN ) ( resid 6 and name HA* ) 2.7 0.9 0.62
assign ( resid 6 and name HN ) ( resid 7 and name HN ) 3.6 1.5 0
assign ( resid 6 and name HN ) ( resid 5 and name HN ) 3.6 1.5 0
assign ( resid 6 and name HN ) ( resid 8 and name HN ) 5 3.2 0
assign ( resid 6 and name HA* ) ( resid 7 and name HB* ) 5 3.2 1.68
assign ( resid 6 and name HA* ) ( resid 5 and name HB* ) 6 3 1.68
assign ( resid 6 and name HA* ) ( resid 5 and name HG* ) 6 3 1.68

assign ( resid 7 and name HN ) ( resid 6 and name HA* ) 2.7 0.9 0.8
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 0.88
assign ( resid 7 and name HN ) ( resid 8 and name HN ) 2.7 0.9 0
assign ( resid 7 and name HN ) ( resid 5 and name HA ) 6 3 0
assign ( resid 7 and name HA ) ( resid 6 and name HA* ) 5 3.2 0.8
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 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 0.88
assign ( resid 8 and name HN ) ( resid 6 and name HA* ) 5 3.2 0.62
assign ( resid 8 and name HN ) ( resid 7 and name HA ) 3.3 1.5 0
assign ( resid 8 and name HN ) ( resid 9 and name HN ) 5 3.2 0
assign ( resid 8 and name HN ) ( resid 6 and name HN ) 5 3.2 0
assign ( resid 8 and name HN ) ( resid 4 and name HN ) 6 3 0
assign ( resid 8 and name HN ) ( resid 10 and name HN ) 6 3 0
assign ( resid 8 and name HA ) ( resid 8 and name HB* ) 2.7 0.9 0.62
assign ( resid 8 and name HA ) ( resid 4 and name HA ) 5 3.3 0
assign ( resid 8 and name HA ) ( resid 5 and name HA ) 6 3 0

assign ( resid 9 and name HN ) ( resid 4 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 HB*) 2.7 0.9 0.88
assign ( resid 9 and name HN ) ( resid 9 and name HD* ) 3.3 1.5 0.98
assign ( resid 9 and name HN ) ( resid 10 and name HN ) 5 3.2 0
assign ( resid 9 and name HA ) ( resid 10 and name HB* ) 5 3.2 0.88
assign ( resid 9 and name HA ) ( resid 9 and name HB* ) 2.7 0.9 0.62
assign ( resid 9 and name HA ) ( resid 8 and name HB* ) 6 3 0.88
assign ( resid 9 and name HA ) ( resid 4 and name HA ) 6 3 0
assign ( resid 9 and name HA ) ( resid 5 and name HA ) 6 3 0
assign ( resid 9 and name HD* ) ( resid 9 and name HA ) 5 3.2 0.98
assign ( resid 9 and name HD* ) ( resid 9 and name HB* ) 3.3 1.5 1.6
assign ( resid 9 and name HD* ) ( resid 11 and name HA* ) 5 3.2 1.89

assign ( resid 10 and name HN ) ( resid 9 and name HA ) 3.3 1.5 0
assign ( resid 10 and name HN ) ( resid 4 and name HA ) 5 3.2 0
assign ( resid 10 and name HN ) ( resid 9 and name HB* ) 3.3 1.5 0.88
assign ( resid 10 and name HN ) ( resid 9 and name HD* ) 5 3.2 0.98
assign ( resid 10 and name HN ) ( resid 10 and name HA ) 5 3.2 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 ) 3.6 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 10 and name HA ) ( resid 4 and name HA ) 5 3.2 0
assign ( resid 10 and name HA ) ( resid 4 and name HB* ) 5 3.2 0.88
assign ( resid 10 and name HA ) ( resid 5 and name HA ) 6 3 0

assign ( resid 11 and name HN ) ( resid 9 and name HD* ) 5 3.2 0.98
assign ( resid 11 and name HN ) ( resid 9 and name HA ) 5 3.2 0
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* ) 2.7 0.9 0.62
assign ( resid 11 and name HA* ) ( resid 10 and name HB* ) 5 3.2 1.5

assign ( resid 8 and name HN ) ( resid 5 and name O ) 2.3 0.8 0
assign ( resid 8 and name N ) ( resid 5 and name O ) 3.3 0.9 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 -90 45 2
 
 assign (resid 2 and name C) (resid 3 and name N)
 (resid 3 and name CA) (resid 3 and name C) 1 -120 45 2

 assign (resid 3 and name C) (resid 4 and name N)
 (resid 4 and name CA) (resid 4 and name C) 1 -120 45 2

 assign (resid 5 and name C) (resid 6 and name N)
 (resid 6 and name CA) (resid 6 and name C) 1 -120 45 2

 assign (resid 6 and name C) (resid 7 and name N)
 (resid 7 and name CA) (resid 7 and name C) 1 -100 45 2

 assign (resid 7 and name C) (resid 8 and name N)
 (resid 8 and name CA) (resid 8 and name C) 1 -100 45 2

 assign (resid 8 and name C) (resid 9 and name N)
 (resid 9 and name CA) (resid 9 and name C) 1 -90 45 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 8 and name N) (resid 8 and name CA)
  (resid 8 and name CB) (resid 8 and name CG) 1 -60 30 2

 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 10 and name N) (resid 10 and name CA)
  (resid 10 and name CB) (resid 10 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  -4.950  -4.412  -5.801
    2   2H    ALA   1          HT2       ALA   1  -6.256  -5.228  -5.083
    3   3H    ALA   1          HT3       ALA   1  -4.739  -5.209  -4.319
    4    HA   ALA   1           HA       ALA   1  -6.405  -2.790  -4.804
    5   1HB   ALA   1          HB1       ALA   1  -7.115  -3.059  -2.529
    6   2HB   ALA   1          HB2       ALA   1  -5.921  -4.325  -2.238
    7   3HB   ALA   1          HB3       ALA   1  -7.304  -4.641  -3.286
    8    H    CYS   2           HN       CYS   2  -5.565  -0.983  -3.407
    9    HA   CYS   2           HA       CYS   2  -2.694  -1.259  -2.664
   10   1HB   CYS   2          HB2       CYS   2  -2.536  -0.298  -4.822
   11   2HB   CYS   2          HB1       CYS   2  -3.997   0.658  -4.601
   12    H    ASP   3           HN       ASP   3  -3.089  -1.040  -0.509
   13    HA   ASP   3           HA       ASP   3  -4.482   1.436   0.402
   14   1HB   ASP   3          HB2       ASP   3  -4.430   0.169   2.648
   15   2HB   ASP   3          HB1       ASP   3  -5.497  -0.486   1.412
   16    H    CYS   4           HN       CYS   4  -1.825  -0.673   1.399
   17    HA   CYS   4           HA       CYS   4   0.040   1.562   1.278
   18   1HB   CYS   4          HB2       CYS   4   0.619   1.337   3.651
   19   2HB   CYS   4          HB1       CYS   4  -1.083   1.726   3.473
   20    H    ARG   5           HN       ARG   5  -0.169  -0.881  -0.256
   21    HA   ARG   5           HA       ARG   5   2.397  -2.140   0.504
   22   1HB   ARG   5          HB2       ARG   5  -0.228  -3.587   0.156
   23   2HB   ARG   5          HB1       ARG   5   1.328  -4.395   0.335
   24   1HG   ARG   5          HG2       ARG   5   1.577  -3.035   2.513
   25   2HG   ARG   5          HG1       ARG   5  -0.151  -2.715   2.359
   26   1HD   ARG   5          HD2       ARG   5   0.979  -5.528   2.256
   27   2HD   ARG   5          HD1       ARG   5   0.446  -4.767   3.768
   28    HE   ARG   5           HE       ARG   5  -1.809  -4.708   2.907
   29   1HH1  ARG   5          HH11      ARG   5  -0.316  -7.326   1.796
   30   2HH1  ARG   5          HH12      ARG   5  -1.114  -7.435   0.263
   31   1HH2  ARG   5          HH21      ARG   5  -2.495  -4.261   0.456
   32   2HH2  ARG   5          HH22      ARG   5  -2.347  -5.700  -0.496
   33    H    GLY   6           HN       GLY   6  -0.200  -2.136  -1.905
   34   1HA   GLY   6          HA2       GLY   6   1.413  -3.427  -3.944
   35   2HA   GLY   6          HA1       GLY   6  -0.106  -2.572  -4.237
   36    H    ASP   7           HN       ASP   7  -0.035  -0.378  -4.826
   37    HA   ASP   7           HA       ASP   7   2.677   0.655  -5.536
   38   1HB   ASP   7          HB2       ASP   7   1.400   2.170  -7.008
   39   2HB   ASP   7          HB1       ASP   7   0.905   0.502  -7.282
   40    H    CYS   8           HN       CYS   8   1.573   0.515  -2.828
   41    HA   CYS   8           HA       CYS   8   1.862   3.345  -2.029
   42   1HB   CYS   8          HB2       CYS   8  -0.130   2.504  -0.361
   43   2HB   CYS   8          HB1       CYS   8  -0.452   3.342  -1.874
   44    H    PHE   9           HN       PHE   9   2.416   3.304   0.461
   45    HA   PHE   9           HA       PHE   9   3.468   0.588   1.187
   46   1HB   PHE   9          HB2       PHE   9   5.582   1.714   1.871
   47   2HB   PHE   9          HB1       PHE   9   5.248   1.878   0.148
   48    HD1  PHE   9           HD1      PHE   9   5.754   3.617   3.281
   49    HD2  PHE   9           HD2      PHE   9   4.209   4.034  -0.705
   50    HE1  PHE   9           HE1      PHE   9   5.853   6.085   3.501
   51    HE2  PHE   9           HE2      PHE   9   4.306   6.503  -0.484
   52    HZ   PHE   9           HZ       PHE   9   5.128   7.528   1.619
   53    H    CYS  10           HN       CYS  10   3.047  -0.010   3.190
   54    HA   CYS  10           HA       CYS  10   1.651   1.733   5.079
   55   1HB   CYS  10          HB2       CYS  10   2.069  -1.043   4.564
   56   2HB   CYS  10          HB1       CYS  10   2.596  -0.739   6.217
   57    H    GLY  11           HN       GLY  11   4.877   1.496   4.360
   58   1HA   GLY  11          HA2       GLY  11   5.948   3.117   6.259
   59   2HA   GLY  11          HA1       GLY  11   5.904   1.575   7.111
  Start of MODEL    2
    1   1H    ALA   1          HT1       ALA   1  -6.579   2.811  -5.181
    2   2H    ALA   1          HT2       ALA   1  -7.858   1.819  -5.696
    3   3H    ALA   1          HT3       ALA   1  -6.251   1.301  -5.883
    4    HA   ALA   1           HA       ALA   1  -7.654   1.713  -3.289
    5   1HB   ALA   1          HB1       ALA   1  -7.064  -0.584  -5.127
    6   2HB   ALA   1          HB2       ALA   1  -8.527  -0.245  -4.202
    7   3HB   ALA   1          HB3       ALA   1  -7.097  -0.881  -3.389
    8    H    CYS   2           HN       CYS   2  -6.226   2.049  -1.639
    9    HA   CYS   2           HA       CYS   2  -3.423   1.053  -1.928
   10   1HB   CYS   2          HB2       CYS   2  -3.259   3.333  -2.529
   11   2HB   CYS   2          HB1       CYS   2  -4.476   3.823  -1.366
   12    H    ASP   3           HN       ASP   3  -3.954  -0.623  -0.473
   13    HA   ASP   3           HA       ASP   3  -4.781   0.186   2.263
   14   1HB   ASP   3          HB2       ASP   3  -4.760  -2.362   2.586
   15   2HB   ASP   3          HB1       ASP   3  -5.916  -1.794   1.388
   16    H    CYS   4           HN       CYS   4  -2.210  -1.517   0.528
   17    HA   CYS   4           HA       CYS   4  -0.137  -0.217   1.994
   18   1HB   CYS   4          HB2       CYS   4   0.625  -2.108   3.308
   19   2HB   CYS   4          HB1       CYS   4  -1.061  -1.752   3.682
   20    H    ARG   5           HN       ARG   5  -0.717  -0.597  -0.785
   21    HA   ARG   5           HA       ARG   5   1.742  -2.033  -1.609
   22   1HB   ARG   5          HB2       ARG   5  -1.089  -2.735  -2.355
   23   2HB   ARG   5          HB1       ARG   5   0.276  -3.235  -3.355
   24   1HG   ARG   5          HG2       ARG   5   1.256  -4.083  -1.060
   25   2HG   ARG   5          HG1       ARG   5  -0.439  -4.082  -0.571
   26   1HD   ARG   5          HD2       ARG   5   0.670  -5.506  -3.020
   27   2HD   ARG   5          HD1       ARG   5   0.197  -6.292  -1.500
   28    HE   ARG   5           HE       ARG   5  -1.634  -5.386  -3.539
   29   1HH1  ARG   5          HH11      ARG   5  -1.477  -6.918  -0.608
   30   2HH1  ARG   5          HH12      ARG   5  -3.007  -6.366  -0.013
   31   1HH2  ARG   5          HH21      ARG   5  -3.474  -4.075  -2.575
   32   2HH2  ARG   5          HH22      ARG   5  -4.137  -4.753  -1.125
   33    H    GLY   6           HN       GLY   6  -1.019  -0.101  -2.678
   34   1HA   GLY   6          HA2       GLY   6   0.136   0.598  -5.244
   35   2HA   GLY   6          HA1       GLY   6  -1.234   1.415  -4.476
   36    H    ASP   7           HN       ASP   7  -0.835   3.240  -3.149
   37    HA   ASP   7           HA       ASP   7   1.927   4.368  -3.384
   38   1HB   ASP   7          HB2       ASP   7   0.773   6.505  -2.845
   39   2HB   ASP   7          HB1       ASP   7   0.027   5.714  -4.231
   40    H    CYS   8           HN       CYS   8   1.121   2.227  -1.563
   41    HA   CYS   8           HA       CYS   8   2.025   3.410   0.998
   42   1HB   CYS   8          HB2       CYS   8   0.153   1.704   1.952
   43   2HB   CYS   8          HB1       CYS   8  -0.214   3.387   1.606
   44    H    PHE   9           HN       PHE   9   2.734   1.443   2.476
   45    HA   PHE   9           HA       PHE   9   3.510  -0.872   0.721
   46   1HB   PHE   9          HB2       PHE   9   5.805  -0.675   1.660
   47   2HB   PHE   9          HB1       PHE   9   5.322   0.767   0.774
   48    HD1  PHE   9           HD1      PHE   9   6.377  -0.571   3.966
   49    HD2  PHE   9           HD2      PHE   9   4.483   2.786   2.070
   50    HE1  PHE   9           HE1      PHE   9   6.819   0.815   5.975
   51    HE2  PHE   9           HE2      PHE   9   4.923   4.169   4.080
   52    HZ   PHE   9           HZ       PHE   9   6.091   3.184   6.033
   53    H    CYS  10           HN       CYS  10   2.713  -2.675   1.643
   54    HA   CYS  10           HA       CYS  10   1.942  -2.972   4.382
   55   1HB   CYS  10          HB2       CYS  10   1.952  -4.445   1.923
   56   2HB   CYS  10          HB1       CYS  10   2.639  -5.488   3.166
   57    H    GLY  11           HN       GLY  11   5.005  -3.201   2.837
   58   1HA   GLY  11          HA2       GLY  11   7.155  -3.507   3.766
   59   2HA   GLY  11          HA1       GLY  11   6.393  -3.569   5.358
  Start of MODEL    3
    1   1H    ALA   1          HT1       ALA   1   7.903  -0.513   4.341
    2   2H    ALA   1          HT2       ALA   1   9.263  -1.260   3.649
    3   3H    ALA   1          HT3       ALA   1   7.820  -2.134   3.847
    4    HA   ALA   1           HA       ALA   1   8.260   0.157   1.998
    5   1HB   ALA   1          HB1       ALA   1   7.631  -1.843   0.426
    6   2HB   ALA   1          HB2       ALA   1   8.058  -2.843   1.815
    7   3HB   ALA   1          HB3       ALA   1   9.261  -1.772   1.096
    8    H    CYS   2           HN       CYS   2   6.388   1.329   1.833
    9    HA   CYS   2           HA       CYS   2   3.787  -0.122   1.830
   10   1HB   CYS   2          HB2       CYS   2   3.830   0.700   4.033
   11   2HB   CYS   2          HB1       CYS   2   4.710   2.156   3.579
   12    H    ASP   3           HN       ASP   3   3.367   0.216  -0.264
   13    HA   ASP   3           HA       ASP   3   3.443   2.997  -1.348
   14   1HB   ASP   3          HB2       ASP   3   3.439   0.218  -2.557
   15   2HB   ASP   3          HB1       ASP   3   3.118   1.652  -3.534
   16    H    CYS   4           HN       CYS   4   1.529   0.122  -2.012
   17    HA   CYS   4           HA       CYS   4  -0.886   1.435  -0.980
   18   1HB   CYS   4          HB2       CYS   4  -2.040   1.015  -3.121
   19   2HB   CYS   4          HB1       CYS   4  -0.670   2.092  -3.337
   20    H    ARG   5           HN       ARG   5   0.711  -0.765   0.018
   21    HA   ARG   5           HA       ARG   5  -1.344  -2.874  -0.057
   22   1HB   ARG   5          HB2       ARG   5   0.313  -4.592  -0.688
   23   2HB   ARG   5          HB1       ARG   5   0.155  -3.352  -1.931
   24   1HG   ARG   5          HG2       ARG   5   2.182  -2.275  -1.242
   25   2HG   ARG   5          HG1       ARG   5   2.270  -3.239   0.230
   26   1HD   ARG   5          HD2       ARG   5   2.116  -5.066  -1.962
   27   2HD   ARG   5          HD1       ARG   5   3.370  -3.868  -2.338
   28    HE   ARG   5           HE       ARG   5   4.560  -4.530  -0.359
   29   1HH1  ARG   5          HH11      ARG   5   1.808  -4.971   1.096
   30   2HH1  ARG   5          HH12      ARG   5   1.970  -6.645   1.509
   31   1HH2  ARG   5          HH21      ARG   5   4.657  -7.182  -0.616
   32   2HH2  ARG   5          HH22      ARG   5   3.583  -7.896   0.541
   33    H    GLY   6           HN       GLY   6   1.681  -1.802   1.427
   34   1HA   GLY   6          HA2       GLY   6   1.532  -3.739   3.595
   35   2HA   GLY   6          HA1       GLY   6   2.563  -2.300   3.576
   36    H    ASP   7           HN       ASP   7   1.801  -0.394   4.528
   37    HA   ASP   7           HA       ASP   7  -0.744  -0.660   6.076
   38   1HB   ASP   7          HB2       ASP   7   0.189   1.167   7.424
   39   2HB   ASP   7          HB1       ASP   7   1.403  -0.097   7.249
   40    H    CYS   8           HN       CYS   8  -0.562  -0.226   3.204
   41    HA   CYS   8           HA       CYS   8  -2.133   2.275   2.961
   42   1HB   CYS   8          HB2       CYS   8  -0.608   2.268   0.670
   43   2HB   CYS   8          HB1       CYS   8  -0.200   3.204   2.101
   44    H    PHE   9           HN       PHE   9  -3.293   2.088   0.650
   45    HA   PHE   9           HA       PHE   9  -3.557  -0.819  -0.043
   46   1HB   PHE   9          HB2       PHE   9  -6.027  -0.494   0.003
   47   2HB   PHE   9          HB1       PHE   9  -5.274  -0.239   1.576
   48    HD1  PHE   9           HD1      PHE   9  -7.187   1.263  -1.114
   49    HD2  PHE   9           HD2      PHE   9  -4.821   2.114   2.367
   50    HE1  PHE   9           HE1      PHE   9  -8.136   3.553  -1.030
   51    HE2  PHE   9           HE2      PHE   9  -5.768   4.404   2.451
   52    HZ   PHE   9           HZ       PHE   9  -7.425   5.123   0.753
   53    H    CYS  10           HN       CYS  10  -3.539  -1.213  -2.132
   54    HA   CYS  10           HA       CYS  10  -3.577   0.935  -4.150
   55   1HB   CYS  10          HB2       CYS  10  -2.580  -1.715  -3.808
   56   2HB   CYS  10          HB1       CYS  10  -3.670  -1.760  -5.191
   57    H    GLY  11           HN       GLY  11  -6.118   0.023  -2.549
   58   1HA   GLY  11          HA2       GLY  11  -8.407   0.137  -3.143
   59   2HA   GLY  11          HA1       GLY  11  -7.934   0.150  -4.843
  Start of MODEL    4
    1   1H    ALA   1          HT1       ALA   1  -7.312  -1.683  -4.179
    2   2H    ALA   1          HT2       ALA   1  -6.926  -0.651  -5.472
    3   3H    ALA   1          HT3       ALA   1  -8.533  -0.781  -4.937
    4    HA   ALA   1           HA       ALA   1  -7.637   1.275  -4.106
    5   1HB   ALA   1          HB1       ALA   1  -8.978  -0.635  -2.757
    6   2HB   ALA   1          HB2       ALA   1  -8.539   0.906  -2.019
    7   3HB   ALA   1          HB3       ALA   1  -7.547  -0.524  -1.732
    8    H    CYS   2           HN       CYS   2  -6.089   2.061  -2.238
    9    HA   CYS   2           HA       CYS   2  -3.488   0.608  -2.347
   10   1HB   CYS   2          HB2       CYS   2  -3.171   2.251  -3.998
   11   2HB   CYS   2          HB1       CYS   2  -4.208   3.409  -3.182
   12    H    ASP   3           HN       ASP   3  -3.752   0.003  -0.172
   13    HA   ASP   3           HA       ASP   3  -4.090   2.169   1.834
   14   1HB   ASP   3          HB2       ASP   3  -4.281   0.173   3.404
   15   2HB   ASP   3          HB1       ASP   3  -5.527   0.235   2.160
   16    H    CYS   4           HN       CYS   4  -2.028  -0.589   1.047
   17    HA   CYS   4           HA       CYS   4   0.315   1.010   1.352
   18   1HB   CYS   4          HB2       CYS   4   1.183  -0.121   3.313
   19   2HB   CYS   4          HB1       CYS   4  -0.395   0.557   3.693
   20    H    ARG   5           HN       ARG   5  -0.791  -0.631  -0.777
   21    HA   ARG   5           HA       ARG   5   1.435  -2.581  -1.066
   22   1HB   ARG   5          HB2       ARG   5  -1.515  -3.145  -1.067
   23   2HB   ARG   5          HB1       ARG   5  -0.374  -4.252  -1.827
   24   1HG   ARG   5          HG2       ARG   5   0.888  -4.050   0.490
   25   2HG   ARG   5          HG1       ARG   5  -0.700  -3.553   1.075
   26   1HD   ARG   5          HD2       ARG   5  -0.120  -6.136  -0.428
   27   2HD   ARG   5          HD1       ARG   5  -0.439  -6.001   1.312
   28    HE   ARG   5           HE       ARG   5  -2.450  -5.893  -0.763
   29   1HH1  ARG   5          HH11      ARG   5  -2.031  -5.921   2.518
   30   2HH1  ARG   5          HH12      ARG   5  -3.385  -4.912   2.902
   31   1HH2  ARG   5          HH21      ARG   5  -3.978  -4.000  -0.389
   32   2HH2  ARG   5          HH22      ARG   5  -4.486  -3.824   1.258
   33    H    GLY   6           HN       GLY   6  -1.312  -1.046  -2.690
   34   1HA   GLY   6          HA2       GLY   6  -0.489  -1.869  -5.345
   35   2HA   GLY   6          HA1       GLY   6  -1.674  -0.605  -4.991
   36    H    ASP   7           HN       ASP   7  -0.952   1.559  -4.787
   37    HA   ASP   7           HA       ASP   7   1.806   2.026  -5.826
   38   1HB   ASP   7          HB2       ASP   7   0.917   4.308  -6.272
   39   2HB   ASP   7          HB1       ASP   7  -0.077   3.058  -7.018
   40    H    CYS   8           HN       CYS   8   1.119   1.171  -3.077
   41    HA   CYS   8           HA       CYS   8   2.552   3.299  -1.605
   42   1HB   CYS   8          HB2       CYS   8   0.716   2.539   0.243
   43   2HB   CYS   8          HB1       CYS   8   0.441   3.879  -0.859
   44    H    PHE   9           HN       PHE   9   3.368   2.197   0.564
   45    HA   PHE   9           HA       PHE   9   3.599  -0.764   0.170
   46   1HB   PHE   9          HB2       PHE   9   6.051  -0.531   0.600
   47   2HB   PHE   9          HB1       PHE   9   5.538   0.313  -0.859
   48    HD1  PHE   9           HD1      PHE   9   7.034   0.644   2.423
   49    HD2  PHE   9           HD2      PHE   9   5.159   2.819  -0.773
   50    HE1  PHE   9           HE1      PHE   9   7.975   2.760   3.309
   51    HE2  PHE   9           HE2      PHE   9   6.099   4.934   0.118
   52    HZ   PHE   9           HZ       PHE   9   7.508   4.905   2.157
   53    H    CYS  10           HN       CYS  10   2.987  -1.758   1.987
   54    HA   CYS  10           HA       CYS  10   2.586  -0.436   4.511
   55   1HB   CYS  10          HB2       CYS  10   2.173  -2.975   3.258
   56   2HB   CYS  10          HB1       CYS  10   2.956  -3.264   4.804
   57    H    GLY  11           HN       GLY  11   5.357  -1.757   3.034
   58   1HA   GLY  11          HA2       GLY  11   7.584  -1.383   3.875
   59   2HA   GLY  11          HA1       GLY  11   6.917  -1.262   5.500
  Start of MODEL    5
    1   1H    ALA   1          HT1       ALA   1  -6.431  -1.932  -6.046
    2   2H    ALA   1          HT2       ALA   1  -6.613  -0.243  -6.078
    3   3H    ALA   1          HT3       ALA   1  -7.983  -1.248  -6.032
    4    HA   ALA   1           HA       ALA   1  -7.694  -0.390  -3.840
    5   1HB   ALA   1          HB1       ALA   1  -8.067  -2.929  -4.495
    6   2HB   ALA   1          HB2       ALA   1  -7.824  -2.482  -2.806
    7   3HB   ALA   1          HB3       ALA   1  -6.483  -3.138  -3.746
    8    H    CYS   2           HN       CYS   2  -6.207   0.870  -2.784
    9    HA   CYS   2           HA       CYS   2  -3.399  -0.113  -2.524
   10   1HB   CYS   2          HB2       CYS   2  -3.212   1.431  -4.306
   11   2HB   CYS   2          HB1       CYS   2  -4.441   2.496  -3.637
   12    H    ASP   3           HN       ASP   3  -3.577  -0.499  -0.374
   13    HA   ASP   3           HA       ASP   3  -4.487   1.710   1.413
   14   1HB   ASP   3          HB2       ASP   3  -4.608  -1.210   1.412
   15   2HB   ASP   3          HB1       ASP   3  -3.866  -0.606   2.893
   16    H    CYS   4           HN       CYS   4  -2.150  -0.889   1.671
   17    HA   CYS   4           HA       CYS   4   0.085   1.006   1.694
   18   1HB   CYS   4          HB2       CYS   4   0.828   0.114   3.884
   19   2HB   CYS   4          HB1       CYS   4  -0.729   0.912   4.006
   20    H    ARG   5           HN       ARG   5  -0.670  -0.913  -0.272
   21    HA   ARG   5           HA       ARG   5   1.628  -2.746  -0.104
   22   1HB   ARG   5          HB2       ARG   5  -1.263  -3.530  -0.169
   23   2HB   ARG   5          HB1       ARG   5  -0.017  -4.635  -0.748
   24   1HG   ARG   5          HG2       ARG   5   1.157  -4.284   1.486
   25   2HG   ARG   5          HG1       ARG   5  -0.315  -3.478   2.032
   26   1HD   ARG   5          HD2       ARG   5  -0.183  -6.321   0.955
   27   2HD   ARG   5          HD1       ARG   5  -0.352  -5.875   2.664
   28    HE   ARG   5           HE       ARG   5  -2.460  -5.722   0.659
   29   1HH1  ARG   5          HH11      ARG   5  -1.971  -5.753   3.895
   30   2HH1  ARG   5          HH12      ARG   5  -3.111  -4.512   4.299
   31   1HH2  ARG   5          HH21      ARG   5  -3.587  -3.512   1.011
   32   2HH2  ARG   5          HH22      ARG   5  -4.027  -3.242   2.664
   33    H    GLY   6           HN       GLY   6  -1.089  -1.717  -2.125
   34   1HA   GLY   6          HA2       GLY   6   0.069  -2.803  -4.560
   35   2HA   GLY   6          HA1       GLY   6  -1.257  -1.634  -4.496
   36    H    ASP   7           HN       ASP   7  -0.768   0.585  -4.611
   37    HA   ASP   7           HA       ASP   7   2.043   1.213  -5.403
   38   1HB   ASP   7          HB2       ASP   7   1.022   3.246  -6.358
   39   2HB   ASP   7          HB1       ASP   7   0.159   1.816  -6.921
   40    H    CYS   8           HN       CYS   8   1.114   0.681  -2.665
   41    HA   CYS   8           HA       CYS   8   2.065   3.157  -1.351
   42   1HB   CYS   8          HB2       CYS   8   0.077   2.291   0.345
   43   2HB   CYS   8          HB1       CYS   8  -0.149   3.563  -0.846
   44    H    PHE   9           HN       PHE   9   2.712   2.450   1.036
   45    HA   PHE   9           HA       PHE   9   3.359  -0.485   1.024
   46   1HB   PHE   9          HB2       PHE   9   5.658   0.139   1.753
   47   2HB   PHE   9          HB1       PHE   9   5.260   0.761   0.153
   48    HD1  PHE   9           HD1      PHE   9   4.535   3.179  -0.084
   49    HD2  PHE   9           HD2      PHE   9   6.194   1.601   3.550
   50    HE1  PHE   9           HE1      PHE   9   5.026   5.482   0.693
   51    HE2  PHE   9           HE2      PHE   9   6.684   3.906   4.327
   52    HZ   PHE   9           HZ       PHE   9   6.099   5.846   2.898
   53    H    CYS  10           HN       CYS  10   2.900  -1.469   2.864
   54    HA   CYS  10           HA       CYS  10   2.009  -0.017   5.249
   55   1HB   CYS  10          HB2       CYS  10   1.733  -2.572   4.038
   56   2HB   CYS  10          HB1       CYS  10   2.462  -2.851   5.616
   57    H    GLY  11           HN       GLY  11   5.061  -0.609   4.151
   58   1HA   GLY  11          HA2       GLY  11   6.221  -0.273   6.810
   59   2HA   GLY  11          HA1       GLY  11   6.586  -1.839   6.082
  Start of MODEL    6
    1   1H    ALA   1          HT1       ALA   1   8.731  -0.412   4.553
    2   2H    ALA   1          HT2       ALA   1   7.299  -1.230   4.143
    3   3H    ALA   1          HT3       ALA   1   7.232   0.196   5.064
    4    HA   ALA   1           HA       ALA   1   8.171   1.434   3.144
    5   1HB   ALA   1          HB1       ALA   1   7.781  -1.321   1.930
    6   2HB   ALA   1          HB2       ALA   1   9.319  -0.495   2.182
    7   3HB   ALA   1          HB3       ALA   1   8.167   0.128   1.001
    8    H    CYS   2           HN       CYS   2   6.620   1.717   1.031
    9    HA   CYS   2           HA       CYS   2   3.807   1.079   1.784
   10   1HB   CYS   2          HB2       CYS   2   4.101   3.262   2.663
   11   2HB   CYS   2          HB1       CYS   2   5.097   3.771   1.305
   12    H    ASP   3           HN       ASP   3   3.491  -0.241   0.088
   13    HA   ASP   3           HA       ASP   3   4.000   0.774  -2.673
   14   1HB   ASP   3          HB2       ASP   3   3.778  -1.888  -1.315
   15   2HB   ASP   3          HB1       ASP   3   3.248  -1.789  -2.995
   16    H    CYS   4           HN       CYS   4   1.649  -1.390  -1.214
   17    HA   CYS   4           HA       CYS   4  -0.523   0.505  -1.737
   18   1HB   CYS   4          HB2       CYS   4  -1.725  -1.216  -3.044
   19   2HB   CYS   4          HB1       CYS   4  -0.215  -0.762  -3.813
   20    H    ARG   5           HN       ARG   5   0.730  -0.492   0.700
   21    HA   ARG   5           HA       ARG   5  -1.621  -1.831   1.892
   22   1HB   ARG   5          HB2       ARG   5   1.070  -2.938   1.455
   23   2HB   ARG   5          HB1       ARG   5   0.385  -3.241   3.052
   24   1HG   ARG   5          HG2       ARG   5  -1.293  -4.576   2.233
   25   2HG   ARG   5          HG1       ARG   5  -1.409  -3.682   0.717
   26   1HD   ARG   5          HD2       ARG   5  -0.456  -5.826   0.161
   27   2HD   ARG   5          HD1       ARG   5   0.892  -4.672   0.131
   28    HE   ARG   5           HE       ARG   5   0.338  -6.604   2.331
   29   1HH1  ARG   5          HH11      ARG   5   2.792  -5.845   0.380
   30   2HH1  ARG   5          HH12      ARG   5   3.926  -5.358   1.595
   31   1HH2  ARG   5          HH21      ARG   5   1.562  -5.240   4.129
   32   2HH2  ARG   5          HH22      ARG   5   3.230  -5.016   3.718
   33    H    GLY   6           HN       GLY   6   1.492  -0.300   2.590
   34   1HA   GLY   6          HA2       GLY   6   0.940  -0.032   5.429
   35   2HA   GLY   6          HA1       GLY   6   2.203   0.839   4.549
   36    H    ASP   7           HN       ASP   7   1.746   2.908   3.742
   37    HA   ASP   7           HA       ASP   7  -0.826   4.105   4.681
   38   1HB   ASP   7          HB2       ASP   7   0.375   6.237   4.369
   39   2HB   ASP   7          HB1       ASP   7   1.346   5.141   5.349
   40    H    CYS   8           HN       CYS   8  -0.534   2.294   2.398
   41    HA   CYS   8           HA       CYS   8  -1.702   4.000   0.277
   42   1HB   CYS   8          HB2       CYS   8  -0.167   2.177  -1.120
   43   2HB   CYS   8          HB1       CYS   8   0.333   3.828  -0.785
   44    H    PHE   9           HN       PHE   9  -2.836   2.349  -1.355
   45    HA   PHE   9           HA       PHE   9  -3.582  -0.124   0.171
   46   1HB   PHE   9          HB2       PHE   9  -5.953   0.395  -0.315
   47   2HB   PHE   9          HB1       PHE   9  -5.188   1.665   0.637
   48    HD1  PHE   9           HD1      PHE   9  -6.857   0.843  -2.466
   49    HD2  PHE   9           HD2      PHE   9  -4.359   3.756  -0.538
   50    HE1  PHE   9           HE1      PHE   9  -7.455   2.506  -4.204
   51    HE2  PHE   9           HE2      PHE   9  -4.956   5.419  -2.277
   52    HZ   PHE   9           HZ       PHE   9  -6.505   4.794  -4.110
   53    H    CYS  10           HN       CYS  10  -3.567  -1.894  -1.016
   54    HA   CYS  10           HA       CYS  10  -3.180  -1.842  -3.930
   55   1HB   CYS  10          HB2       CYS  10  -2.684  -3.544  -1.704
   56   2HB   CYS  10          HB1       CYS  10  -3.739  -4.441  -2.793
   57    H    GLY  11           HN       GLY  11  -5.913  -1.234  -2.347
   58   1HA   GLY  11          HA2       GLY  11  -8.167  -1.382  -2.986
   59   2HA   GLY  11          HA1       GLY  11  -7.634  -2.188  -4.463
  Start of MODEL    7
    1   1H    ALA   1          HT1       ALA   1  -6.828   3.699  -4.484
    2   2H    ALA   1          HT2       ALA   1  -8.310   2.912  -4.750
    3   3H    ALA   1          HT3       ALA   1  -6.855   2.167  -5.211
    4    HA   ALA   1           HA       ALA   1  -7.798   2.685  -2.438
    5   1HB   ALA   1          HB1       ALA   1  -7.531   0.113  -2.521
    6   2HB   ALA   1          HB2       ALA   1  -7.417   0.314  -4.269
    7   3HB   ALA   1          HB3       ALA   1  -8.880   0.811  -3.419
    8    H    CYS   2           HN       CYS   2  -6.159   2.840  -0.939
    9    HA   CYS   2           HA       CYS   2  -3.480   1.723  -1.611
   10   1HB   CYS   2          HB2       CYS   2  -3.154   3.969  -2.185
   11   2HB   CYS   2          HB1       CYS   2  -4.257   4.553  -0.941
   12    H    ASP   3           HN       ASP   3  -3.601   0.147  -0.085
   13    HA   ASP   3           HA       ASP   3  -4.095   0.960   2.736
   14   1HB   ASP   3          HB2       ASP   3  -4.210  -1.592   3.038
   15   2HB   ASP   3          HB1       ASP   3  -5.503  -0.880   2.075
   16    H    CYS   4           HN       CYS   4  -2.038  -1.283   0.929
   17    HA   CYS   4           HA       CYS   4   0.351  -0.044   2.022
   18   1HB   CYS   4          HB2       CYS   4   1.080  -2.092   3.104
   19   2HB   CYS   4          HB1       CYS   4  -0.480  -1.621   3.749
   20    H    ARG   5           HN       ARG   5  -0.729  -0.286  -0.668
   21    HA   ARG   5           HA       ARG   5   1.469  -1.833  -1.903
   22   1HB   ARG   5          HB2       ARG   5  -1.471  -2.343  -2.191
   23   2HB   ARG   5          HB1       ARG   5  -0.341  -2.845  -3.447
   24   1HG   ARG   5          HG2       ARG   5   0.964  -3.874  -1.367
   25   2HG   ARG   5          HG1       ARG   5  -0.651  -3.869  -0.656
   26   1HD   ARG   5          HD2       ARG   5  -0.419  -4.906  -3.448
   27   2HD   ARG   5          HD1       ARG   5   0.208  -5.934  -2.145
   28    HE   ARG   5           HE       ARG   5  -2.011  -6.203  -1.358
   29   1HH1  ARG   5          HH11      ARG   5  -2.213  -4.846  -4.345
   30   2HH1  ARG   5          HH12      ARG   5  -3.699  -3.992  -4.089
   31   1HH2  ARG   5          HH21      ARG   5  -3.741  -4.555  -0.668
   32   2HH2  ARG   5          HH22      ARG   5  -4.563  -3.827  -2.007
   33    H    GLY   6           HN       GLY   6  -1.262   0.330  -2.534
   34   1HA   GLY   6          HA2       GLY   6  -0.376   0.980  -5.225
   35   2HA   GLY   6          HA1       GLY   6  -1.577   1.892  -4.295
   36    H    ASP   7           HN       ASP   7  -0.899   3.678  -3.095
   37    HA   ASP   7           HA       ASP   7   1.887   4.600  -3.634
   38   1HB   ASP   7          HB2       ASP   7   0.963   6.788  -2.891
   39   2HB   ASP   7          HB1       ASP   7  -0.025   6.091  -4.172
   40    H    CYS   8           HN       CYS   8   1.095   2.447  -1.747
   41    HA   CYS   8           HA       CYS   8   2.391   3.514   0.689
   42   1HB   CYS   8          HB2       CYS   8   0.474   1.860   1.722
   43   2HB   CYS   8          HB1       CYS   8   0.245   3.594   1.545
   44    H    PHE   9           HN       PHE   9   3.119   1.469   2.040
   45    HA   PHE   9           HA       PHE   9   3.438  -0.873   0.200
   46   1HB   PHE   9          HB2       PHE   9   5.853  -0.923   0.827
   47   2HB   PHE   9          HB1       PHE   9   5.400   0.547  -0.030
   48    HD1  PHE   9           HD1      PHE   9   6.743  -0.841   3.025
   49    HD2  PHE   9           HD2      PHE   9   4.939   2.656   1.307
   50    HE1  PHE   9           HE1      PHE   9   7.583   0.522   4.919
   51    HE2  PHE   9           HE2      PHE   9   5.776   4.019   3.201
   52    HZ   PHE   9           HZ       PHE   9   7.099   2.952   5.007
   53    H    CYS  10           HN       CYS  10   3.015  -2.727   1.127
   54    HA   CYS  10           HA       CYS  10   2.362  -2.993   3.950
   55   1HB   CYS  10          HB2       CYS  10   2.004  -4.356   1.476
   56   2HB   CYS  10          HB1       CYS  10   2.778  -5.494   2.571
   57    H    GLY  11           HN       GLY  11   5.296  -3.057   2.294
   58   1HA   GLY  11          HA2       GLY  11   7.374  -3.244   3.595
   59   2HA   GLY  11          HA1       GLY  11   6.584  -4.469   4.587
  Start of MODEL    8
    1   1H    ALA   1          HT1       ALA   1   7.539  -2.892   3.093
    2   2H    ALA   1          HT2       ALA   1   7.186  -2.639   4.735
    3   3H    ALA   1          HT3       ALA   1   8.759  -2.375   4.152
    4    HA   ALA   1           HA       ALA   1   7.701  -0.248   4.449
    5   1HB   ALA   1          HB1       ALA   1   8.433   0.532   2.391
    6   2HB   ALA   1          HB2       ALA   1   7.601  -0.743   1.502
    7   3HB   ALA   1          HB3       ALA   1   9.109  -1.098   2.345
    8    H    CYS   2           HN       CYS   2   6.031   1.230   3.533
    9    HA   CYS   2           HA       CYS   2   3.509  -0.199   2.785
   10   1HB   CYS   2          HB2       CYS   2   3.291   0.444   5.091
   11   2HB   CYS   2          HB1       CYS   2   4.042   2.009   4.804
   12    H    ASP   3           HN       ASP   3   3.758   0.322   0.659
   13    HA   ASP   3           HA       ASP   3   3.973   3.180  -0.112
   14   1HB   ASP   3          HB2       ASP   3   5.396   1.304  -1.126
   15   2HB   ASP   3          HB1       ASP   3   3.904   0.672  -1.816
   16    H    CYS   4           HN       CYS   4   2.203   0.347  -1.226
   17    HA   CYS   4           HA       CYS   4  -0.326   1.529  -0.469
   18   1HB   CYS   4          HB2       CYS   4  -1.161   1.582  -2.772
   19   2HB   CYS   4          HB1       CYS   4   0.208   2.655  -2.560
   20    H    ARG   5           HN       ARG   5   1.187  -0.888   0.228
   21    HA   ARG   5           HA       ARG   5  -0.806  -2.904  -0.638
   22   1HB   ARG   5          HB2       ARG   5   2.165  -2.955  -0.994
   23   2HB   ARG   5          HB1       ARG   5   1.258  -4.464  -0.907
   24   1HG   ARG   5          HG2       ARG   5   0.816  -4.220  -3.102
   25   2HG   ARG   5          HG1       ARG   5  -0.212  -2.856  -2.668
   26   1HD   ARG   5          HD2       ARG   5   1.340  -1.975  -4.262
   27   2HD   ARG   5          HD1       ARG   5   1.967  -1.452  -2.686
   28    HE   ARG   5           HE       ARG   5   2.993  -3.827  -4.190
   29   1HH1  ARG   5          HH21      ARG   5   4.676  -1.379  -4.077
   30   2HH1  ARG   5          HH22      ARG   5   5.706  -1.694  -2.721
   31   1HH2  ARG   5          HH11      ARG   5   3.707  -4.231  -1.456
   32   2HH2  ARG   5          HH12      ARG   5   5.158  -3.310  -1.236
   33    H    GLY   6           HN       GLY   6   1.796  -2.216   1.668
   34   1HA   GLY   6          HA2       GLY   6   1.269  -4.574   3.282
   35   2HA   GLY   6          HA1       GLY   6   2.209  -3.169   3.813
   36    H    ASP   7           HN       ASP   7   1.142  -1.500   4.945
   37    HA   ASP   7           HA       ASP   7  -1.591  -2.194   5.932
   38   1HB   ASP   7          HB2       ASP   7  -1.038  -0.471   7.661
   39   2HB   ASP   7          HB1       ASP   7   0.189  -1.736   7.588
   40    H    CYS   8           HN       CYS   8  -0.912  -1.109   3.234
   41    HA   CYS   8           HA       CYS   8  -2.695   1.264   3.284
   42   1HB   CYS   8          HB2       CYS   8  -0.833   1.819   1.302
   43   2HB   CYS   8          HB1       CYS   8  -0.820   2.531   2.908
   44    H    PHE   9           HN       PHE   9  -3.338   1.655   0.809
   45    HA   PHE   9           HA       PHE   9  -3.313  -0.963  -0.635
   46   1HB   PHE   9          HB2       PHE   9  -5.770  -0.655  -1.033
   47   2HB   PHE   9          HB1       PHE   9  -5.357  -0.915   0.659
   48    HD1  PHE   9           HD1      PHE   9  -6.870   1.323  -1.742
   49    HD2  PHE   9           HD2      PHE   9  -5.184   1.108   2.203
   50    HE1  PHE   9           HE1      PHE   9  -8.004   3.446  -1.142
   51    HE2  PHE   9           HE2      PHE   9  -6.315   3.233   2.800
   52    HZ   PHE   9           HZ       PHE   9  -7.725   4.401   1.129
   53    H    CYS  10           HN       CYS  10  -2.750  -0.687  -2.703
   54    HA   CYS  10           HA       CYS  10  -2.446   1.928  -3.929
   55   1HB   CYS  10          HB2       CYS  10  -1.659  -0.775  -4.331
   56   2HB   CYS  10          HB1       CYS  10  -2.504  -0.282  -5.794
   57    H    GLY  11           HN       GLY  11  -5.069  -0.203  -3.607
   58   1HA   GLY  11          HA2       GLY  11  -7.294   0.031  -4.369
   59   2HA   GLY  11          HA1       GLY  11  -6.804   1.514  -5.192
  Start of MODEL    9
    1   1H    ALA   1          HT1       ALA   1   7.330  -3.253   6.130
    2   2H    ALA   1          HT2       ALA   1   5.719  -3.737   5.892
    3   3H    ALA   1          HT3       ALA   1   6.063  -2.192   6.510
    4    HA   ALA   1           HA       ALA   1   7.164  -1.611   4.387
    5   1HB   ALA   1          HB1       ALA   1   6.495  -4.493   4.059
    6   2HB   ALA   1          HB2       ALA   1   7.879  -3.587   3.448
    7   3HB   ALA   1          HB3       ALA   1   6.323  -3.482   2.625
    8    H    CYS   2           HN       CYS   2   5.791  -0.125   3.463
    9    HA   CYS   2           HA       CYS   2   2.929  -0.862   3.029
   10   1HB   CYS   2          HB2       CYS   2   2.866   0.283   5.115
   11   2HB   CYS   2          HB1       CYS   2   4.094   1.443   4.613
   12    H    ASP   3           HN       ASP   3   3.108  -0.800   0.836
   13    HA   ASP   3           HA       ASP   3   4.091   1.716  -0.439
   14   1HB   ASP   3          HB2       ASP   3   4.747  -0.866  -0.992
   15   2HB   ASP   3          HB1       ASP   3   3.330  -0.699  -2.025
   16    H    CYS   4           HN       CYS   4   1.713  -0.746  -1.236
   17    HA   CYS   4           HA       CYS   4  -0.484   1.157  -0.915
   18   1HB   CYS   4          HB2       CYS   4  -1.184   0.790  -3.245
   19   2HB   CYS   4          HB1       CYS   4   0.411   1.513  -3.181
   20    H    ARG   5           HN       ARG   5   0.239  -1.195   0.580
   21    HA   ARG   5           HA       ARG   5  -2.109  -2.872  -0.013
   22   1HB   ARG   5          HB2       ARG   5   0.747  -3.814   0.028
   23   2HB   ARG   5          HB1       ARG   5  -0.627  -4.918   0.091
   24   1HG   ARG   5          HG2       ARG   5  -1.462  -3.763  -2.038
   25   2HG   ARG   5          HG1       ARG   5   0.141  -3.033  -2.143
   26   1HD   ARG   5          HD2       ARG   5  -0.432  -6.019  -2.041
   27   2HD   ARG   5          HD1       ARG   5   0.086  -5.108  -3.473
   28    HE   ARG   5           HE       ARG   5   1.806  -5.904  -1.268
   29   1HH1  ARG   5          HH11      ARG   5   2.128  -5.020  -4.332
   30   2HH1  ARG   5          HH12      ARG   5   3.333  -3.795  -4.115
   31   1HH2  ARG   5          HH21      ARG   5   2.954  -3.664  -0.668
   32   2HH2  ARG   5          HH22      ARG   5   3.803  -3.027  -2.036
   33    H    GLY   6           HN       GLY   6   0.583  -2.392   2.218
   34   1HA   GLY   6          HA2       GLY   6  -0.627  -3.985   4.324
   35   2HA   GLY   6          HA1       GLY   6   0.713  -2.852   4.543
   36    H    ASP   7           HN       ASP   7   0.263  -0.730   5.174
   37    HA   ASP   7           HA       ASP   7  -2.549  -0.231   6.043
   38   1HB   ASP   7          HB2       ASP   7  -1.478   1.532   7.430
   39   2HB   ASP   7          HB1       ASP   7  -0.722  -0.036   7.708
   40    H    CYS   8           HN       CYS   8  -1.570  -0.134   3.266
   41    HA   CYS   8           HA       CYS   8  -2.446   2.604   2.566
   42   1HB   CYS   8          HB2       CYS   8  -0.426   2.091   0.750
   43   2HB   CYS   8          HB1       CYS   8  -0.225   3.079   2.190
   44    H    PHE   9           HN       PHE   9  -3.066   2.489   0.069
   45    HA   PHE   9           HA       PHE   9  -3.755  -0.352  -0.617
   46   1HB   PHE   9          HB2       PHE   9  -6.033   0.424  -1.172
   47   2HB   PHE   9          HB1       PHE   9  -5.638   0.742   0.514
   48    HD1  PHE   9           HD1      PHE   9  -6.537   2.194  -2.680
   49    HD2  PHE   9           HD2      PHE   9  -4.910   3.070   1.197
   50    HE1  PHE   9           HE1      PHE   9  -7.009   4.603  -3.026
   51    HE2  PHE   9           HE2      PHE   9  -5.380   5.480   0.850
   52    HZ   PHE   9           HZ       PHE   9  -6.430   6.246  -1.262
   53    H    CYS  10           HN       CYS  10  -3.341  -0.893  -2.632
   54    HA   CYS  10           HA       CYS  10  -2.295   1.016  -4.593
   55   1HB   CYS  10          HB2       CYS  10  -2.232  -1.768  -4.017
   56   2HB   CYS  10          HB1       CYS  10  -2.927  -1.614  -5.626
   57    H    GLY  11           HN       GLY  11  -4.724   2.043  -4.244
   58   1HA   GLY  11          HA2       GLY  11  -6.628   0.825  -6.166
   59   2HA   GLY  11          HA1       GLY  11  -6.964   2.200  -5.111
  Start of MODEL   10
    1   1H    ALA   1          HT1       ALA   1   7.206  -3.611   3.574
    2   2H    ALA   1          HT2       ALA   1   7.265  -2.315   4.671
    3   3H    ALA   1          HT3       ALA   1   8.692  -2.878   3.941
    4    HA   ALA   1           HA       ALA   1   8.094  -0.876   2.816
    5   1HB   ALA   1          HB1       ALA   1   7.211  -3.292   1.209
    6   2HB   ALA   1          HB2       ALA   1   8.896  -2.941   1.593
    7   3HB   ALA   1          HB3       ALA   1   7.969  -1.825   0.589
    8    H    CYS   2           HN       CYS   2   6.446   0.452   1.893
    9    HA   CYS   2           HA       CYS   2   3.642  -0.557   2.013
   10   1HB   CYS   2          HB2       CYS   2   3.882   0.529   4.100
   11   2HB   CYS   2          HB1       CYS   2   4.902   1.799   3.431
   12    H    ASP   3           HN       ASP   3   3.320  -0.447  -0.132
   13    HA   ASP   3           HA       ASP   3   3.803   2.136  -1.548
   14   1HB   ASP   3          HB2       ASP   3   4.455  -0.460  -2.231
   15   2HB   ASP   3          HB1       ASP   3   2.909  -0.250  -3.051
   16    H    CYS   4           HN       CYS   4   1.504  -0.510  -1.908
   17    HA   CYS   4           HA       CYS   4  -0.706   1.235  -1.096
   18   1HB   CYS   4          HB2       CYS   4  -1.879   0.787  -3.222
   19   2HB   CYS   4          HB1       CYS   4  -0.362   1.627  -3.499
   20    H    ARG   5           HN       ARG   5   0.565  -1.100   0.109
   21    HA   ARG   5           HA       ARG   5  -1.777  -2.889   0.144
   22   1HB   ARG   5          HB2       ARG   5  -0.407  -4.861  -0.318
   23   2HB   ARG   5          HB1       ARG   5  -0.245  -3.687  -1.623
   24   1HG   ARG   5          HG2       ARG   5   1.851  -2.855  -0.627
   25   2HG   ARG   5          HG1       ARG   5   1.689  -4.015   0.691
   26   1HD   ARG   5          HD2       ARG   5   1.925  -4.757  -2.249
   27   2HD   ARG   5          HD1       ARG   5   3.230  -4.877  -1.052
   28    HE   ARG   5           HE       ARG   5   0.954  -6.683  -1.259
   29   1HH1  ARG   5          HH11      ARG   5   3.946  -6.554   0.004
   30   2HH1  ARG   5          HH12      ARG   5   3.562  -7.193   1.567
   31   1HH2  ARG   5          HH21      ARG   5   0.133  -6.927   1.127
   32   2HH2  ARG   5          HH22      ARG   5   1.403  -7.404   2.203
   33    H    GLY   6           HN       GLY   6   1.342  -2.169   1.641
   34   1HA   GLY   6          HA2       GLY   6   0.838  -3.848   3.961
   35   2HA   GLY   6          HA1       GLY   6   2.082  -2.594   3.858
   36    H    ASP   7           HN       ASP   7   1.596  -0.506   4.609
   37    HA   ASP   7           HA       ASP   7  -0.987  -0.263   6.092
   38   1HB   ASP   7          HB2       ASP   7   0.185   1.539   7.296
   39   2HB   ASP   7          HB1       ASP   7   1.170   0.079   7.298
   40    H    CYS   8           HN       CYS   8  -0.683  -0.097   3.190
   41    HA   CYS   8           HA       CYS   8  -1.900   2.564   2.723
   42   1HB   CYS   8          HB2       CYS   8  -0.333   2.167   0.482
   43   2HB   CYS   8          HB1       CYS   8   0.134   3.188   1.836
   44    H    PHE   9           HN       PHE   9  -3.031   2.365   0.401
   45    HA   PHE   9           HA       PHE   9  -3.671  -0.527  -0.086
   46   1HB   PHE   9          HB2       PHE   9  -6.077   0.141  -0.139
   47   2HB   PHE   9          HB1       PHE   9  -5.323   0.397   1.433
   48    HD1  PHE   9           HD1      PHE   9  -6.935   1.966  -1.418
   49    HD2  PHE   9           HD2      PHE   9  -4.581   2.708   2.097
   50    HE1  PHE   9           HE1      PHE   9  -7.553   4.366  -1.511
   51    HE2  PHE   9           HE2      PHE   9  -5.198   5.107   2.004
   52    HZ   PHE   9           HZ       PHE   9  -6.684   5.937   0.201
   53    H    CYS  10           HN       CYS  10  -3.704  -1.087  -2.135
   54    HA   CYS  10           HA       CYS  10  -3.363   0.864  -4.312
   55   1HB   CYS  10          HB2       CYS  10  -2.832  -1.878  -3.735
   56   2HB   CYS  10          HB1       CYS  10  -3.874  -1.848  -5.155
   57    H    GLY  11           HN       GLY  11  -6.078   0.312  -2.701
   58   1HA   GLY  11          HA2       GLY  11  -7.862   1.026  -4.787
   59   2HA   GLY  11          HA1       GLY  11  -7.962  -0.723  -4.573
  Start of MODEL   11
    1   1H    ALA   1          HT1       ALA   1  -7.098   0.253   5.586
    2   2H    ALA   1          HT2       ALA   1  -8.541   1.086   5.256
    3   3H    ALA   1          HT3       ALA   1  -7.057   1.911   5.227
    4    HA   ALA   1           HA       ALA   1  -8.012  -0.144   3.301
    5   1HB   ALA   1          HB1       ALA   1  -8.564   2.479   3.447
    6   2HB   ALA   1          HB2       ALA   1  -8.311   1.670   1.900
    7   3HB   ALA   1          HB3       ALA   1  -6.999   2.586   2.641
    8    H    CYS   2           HN       CYS   2  -6.401  -1.284   2.288
    9    HA   CYS   2           HA       CYS   2  -3.628  -0.188   2.261
   10   1HB   CYS   2          HB2       CYS   2  -3.564  -1.663   4.120
   11   2HB   CYS   2          HB1       CYS   2  -4.621  -2.834   3.340
   12    H    ASP   3           HN       ASP   3  -3.598   0.113   0.103
   13    HA   ASP   3           HA       ASP   3  -4.194  -2.202  -1.687
   14   1HB   ASP   3          HB2       ASP   3  -3.906   0.786  -2.156
   15   2HB   ASP   3          HB1       ASP   3  -4.176  -0.387  -3.444
   16    H    CYS   4           HN       CYS   4  -2.060   0.591  -1.855
   17    HA   CYS   4           HA       CYS   4   0.302  -1.138  -1.710
   18   1HB   CYS   4          HB2       CYS   4   1.137  -0.181  -3.830
   19   2HB   CYS   4          HB1       CYS   4  -0.359  -1.062  -4.072
   20    H    ARG   5           HN       ARG   5  -0.823   0.789   0.148
   21    HA   ARG   5           HA       ARG   5   1.401   2.730   0.190
   22   1HB   ARG   5          HB2       ARG   5  -1.431   3.268  -0.365
   23   2HB   ARG   5          HB1       ARG   5  -0.698   4.353   0.817
   24   1HG   ARG   5          HG2       ARG   5   1.050   4.970  -0.733
   25   2HG   ARG   5          HG1       ARG   5   0.518   3.749  -1.890
   26   1HD   ARG   5          HD2       ARG   5  -0.334   5.939  -2.591
   27   2HD   ARG   5          HD1       ARG   5  -1.698   4.950  -2.033
   28    HE   ARG   5           HE       ARG   5  -0.401   7.117  -0.439
   29   1HH1  ARG   5          HH21      ARG   5  -3.340   6.567  -1.601
   30   2HH1  ARG   5          HH22      ARG   5  -4.178   6.402  -0.095
   31   1HH2  ARG   5          HH11      ARG   5  -1.282   6.140   1.793
   32   2HH2  ARG   5          HH12      ARG   5  -3.014   6.160   1.826
   33    H    GLY   6           HN       GLY   6  -1.417   1.549   1.973
   34   1HA   GLY   6          HA2       GLY   6  -0.554   2.722   4.488
   35   2HA   GLY   6          HA1       GLY   6  -1.789   1.465   4.318
   36    H    ASP   7           HN       ASP   7  -1.169  -0.716   4.515
   37    HA   ASP   7           HA       ASP   7   1.613  -1.154   5.520
   38   1HB   ASP   7          HB2       ASP   7   0.661  -3.214   6.471
   39   2HB   ASP   7          HB1       ASP   7  -0.352  -1.842   6.917
   40    H    CYS   8           HN       CYS   8   0.878  -0.701   2.733
   41    HA   CYS   8           HA       CYS   8   2.022  -3.140   1.508
   42   1HB   CYS   8          HB2       CYS   8   0.114  -2.339  -0.319
   43   2HB   CYS   8          HB1       CYS   8  -0.128  -3.642   0.836
   44    H    PHE   9           HN       PHE   9   2.817  -2.407  -0.819
   45    HA   PHE   9           HA       PHE   9   3.282   0.558  -0.791
   46   1HB   PHE   9          HB2       PHE   9   5.673   0.064  -1.313
   47   2HB   PHE   9          HB1       PHE   9   5.170  -0.527   0.269
   48    HD1  PHE   9           HD1      PHE   9   6.419  -1.424  -3.013
   49    HD2  PHE   9           HD2      PHE   9   4.594  -2.971   0.553
   50    HE1  PHE   9           HE1      PHE   9   7.110  -3.717  -3.655
   51    HE2  PHE   9           HE2      PHE   9   5.284  -5.265  -0.089
   52    HZ   PHE   9           HZ       PHE   9   6.543  -5.637  -2.193
   53    H    CYS  10           HN       CYS  10   3.031   1.517  -2.664
   54    HA   CYS  10           HA       CYS  10   2.402   0.024  -5.117
   55   1HB   CYS  10          HB2       CYS  10   1.909   2.564  -3.927
   56   2HB   CYS  10          HB1       CYS  10   2.726   2.871  -5.456
   57    H    GLY  11           HN       GLY  11   5.326   0.537  -3.807
   58   1HA   GLY  11          HA2       GLY  11   7.324   0.039  -5.162
   59   2HA   GLY  11          HA1       GLY  11   6.611   0.989  -6.469
  Start of MODEL   12
    1   1H    ALA   1          HT1       ALA   1  -7.341   5.224   2.872
    2   2H    ALA   1          HT2       ALA   1  -5.768   5.241   2.230
    3   3H    ALA   1          HT3       ALA   1  -6.041   4.649   3.799
    4    HA   ALA   1           HA       ALA   1  -7.326   2.793   2.900
    5   1HB   ALA   1          HB1       ALA   1  -7.765   2.682   0.583
    6   2HB   ALA   1          HB2       ALA   1  -6.455   3.798   0.195
    7   3HB   ALA   1          HB3       ALA   1  -7.938   4.401   0.935
    8    H    CYS   2           HN       CYS   2  -6.175   0.908   1.718
    9    HA   CYS   2           HA       CYS   2  -3.219   1.273   1.618
   10   1HB   CYS   2          HB2       CYS   2  -3.572   0.466   3.818
   11   2HB   CYS   2          HB1       CYS   2  -4.862  -0.618   3.311
   12    H    ASP   3           HN       ASP   3  -3.099   0.934  -0.525
   13    HA   ASP   3           HA       ASP   3  -4.223  -1.576  -1.681
   14   1HB   ASP   3          HB2       ASP   3  -4.013   1.148  -2.540
   15   2HB   ASP   3          HB1       ASP   3  -2.960   0.185  -3.576
   16    H    CYS   4           HN       CYS   4  -1.423   0.445  -2.345
   17    HA   CYS   4           HA       CYS   4   0.388  -1.691  -1.482
   18   1HB   CYS   4          HB2       CYS   4   1.507  -1.672  -3.676
   19   2HB   CYS   4          HB1       CYS   4  -0.172  -2.158  -3.827
   20    H    ARG   5           HN       ARG   5  -0.265   0.971  -0.440
   21    HA   ARG   5           HA       ARG   5   2.433   2.161  -0.617
   22   1HB   ARG   5          HB2       ARG   5   1.500   4.378  -1.138
   23   2HB   ARG   5          HB1       ARG   5   1.094   3.200  -2.386
   24   1HG   ARG   5          HG2       ARG   5  -1.138   2.942  -1.538
   25   2HG   ARG   5          HG1       ARG   5  -0.751   3.842  -0.072
   26   1HD   ARG   5          HD2       ARG   5  -0.567   5.078  -2.834
   27   2HD   ARG   5          HD1       ARG   5  -2.017   5.186  -1.816
   28    HE   ARG   5           HE       ARG   5   0.467   6.623  -1.363
   29   1HH1  ARG   5          HH11      ARG   5  -2.190   7.654  -0.510
   30   2HH1  ARG   5          HH12      ARG   5  -2.131   7.463   1.211
   31   1HH2  ARG   5          HH21      ARG   5   0.541   5.256   1.141
   32   2HH2  ARG   5          HH22      ARG   5  -0.585   6.106   2.146
   33    H    GLY   6           HN       GLY   6  -0.675   2.239   1.062
   34   1HA   GLY   6          HA2       GLY   6   0.289   3.954   3.208
   35   2HA   GLY   6          HA1       GLY   6  -1.189   2.981   3.258
   36    H    ASP   7           HN       ASP   7  -1.104   0.900   4.167
   37    HA   ASP   7           HA       ASP   7   1.455   0.225   5.559
   38   1HB   ASP   7          HB2       ASP   7   0.000  -1.201   6.951
   39   2HB   ASP   7          HB1       ASP   7  -0.657   0.432   6.879
   40    H    CYS   8           HN       CYS   8   0.966  -0.067   2.692
   41    HA   CYS   8           HA       CYS   8   1.532  -2.959   2.387
   42   1HB   CYS   8          HB2       CYS   8  -0.027  -2.369   0.185
   43   2HB   CYS   8          HB1       CYS   8  -0.637  -3.152   1.636
   44    H    PHE   9           HN       PHE   9   2.517  -3.186   0.004
   45    HA   PHE   9           HA       PHE   9   3.779  -0.574  -0.755
   46   1HB   PHE   9          HB2       PHE   9   5.961  -1.759  -0.844
   47   2HB   PHE   9          HB1       PHE   9   5.260  -1.762   0.772
   48    HD1  PHE   9           HD1      PHE   9   6.351  -3.793  -2.029
   49    HD2  PHE   9           HD2      PHE   9   4.047  -3.814   1.595
   50    HE1  PHE   9           HE1      PHE   9   6.429  -6.272  -1.994
   51    HE2  PHE   9           HE2      PHE   9   4.124  -6.292   1.630
   52    HZ   PHE   9           HZ       PHE   9   5.315  -7.521  -0.163
   53    H    CYS  10           HN       CYS  10   3.757  -0.197  -2.853
   54    HA   CYS  10           HA       CYS  10   2.826  -2.186  -4.795
   55   1HB   CYS  10          HB2       CYS  10   3.039   0.641  -4.500
   56   2HB   CYS  10          HB1       CYS  10   3.936   0.211  -5.953
   57    H    GLY  11           HN       GLY  11   5.781  -1.832  -3.397
   58   1HA   GLY  11          HA2       GLY  11   7.988  -2.325  -4.033
   59   2HA   GLY  11          HA1       GLY  11   7.222  -3.502  -5.100
  Start of MODEL   13
    1   1H    ALA   1          HT1       ALA   1   8.466  -0.753   4.386
    2   2H    ALA   1          HT2       ALA   1   6.838  -1.237   4.439
    3   3H    ALA   1          HT3       ALA   1   7.253   0.389   4.702
    4    HA   ALA   1           HA       ALA   1   7.962   0.647   2.426
    5   1HB   ALA   1          HB1       ALA   1   8.951  -1.555   2.208
    6   2HB   ALA   1          HB2       ALA   1   7.711  -1.403   0.963
    7   3HB   ALA   1          HB3       ALA   1   7.383  -2.331   2.427
    8    H    CYS   2           HN       CYS   2   6.385   1.258   0.857
    9    HA   CYS   2           HA       CYS   2   3.573   0.387   1.376
   10   1HB   CYS   2          HB2       CYS   2   3.731   2.447   2.533
   11   2HB   CYS   2          HB1       CYS   2   4.794   3.147   1.324
   12    H    ASP   3           HN       ASP   3   3.710  -0.886  -0.522
   13    HA   ASP   3           HA       ASP   3   4.200   0.556  -3.069
   14   1HB   ASP   3          HB2       ASP   3   3.911  -1.818  -3.993
   15   2HB   ASP   3          HB1       ASP   3   5.260  -1.650  -2.875
   16    H    CYS   4           HN       CYS   4   1.767  -1.403  -1.399
   17    HA   CYS   4           HA       CYS   4  -0.356   0.350  -2.150
   18   1HB   CYS   4          HB2       CYS   4  -1.491  -1.069  -3.735
   19   2HB   CYS   4          HB1       CYS   4   0.164  -0.793  -4.274
   20    H    ARG   5           HN       ARG   5   0.636  -0.815   0.315
   21    HA   ARG   5           HA       ARG   5  -1.826  -2.252   1.172
   22   1HB   ARG   5          HB2       ARG   5   0.993  -3.275   1.114
   23   2HB   ARG   5          HB1       ARG   5  -0.119  -3.875   2.344
   24   1HG   ARG   5          HG2       ARG   5  -1.642  -4.001   0.042
   25   2HG   ARG   5          HG1       ARG   5  -0.035  -4.449  -0.531
   26   1HD   ARG   5          HD2       ARG   5  -1.163  -5.689   1.984
   27   2HD   ARG   5          HD1       ARG   5  -1.539  -6.359   0.384
   28    HE   ARG   5           HE       ARG   5   0.762  -6.949   0.120
   29   1HH1  ARG   5          HH21      ARG   5   0.225  -6.972   3.267
   30   2HH1  ARG   5          HH22      ARG   5   1.760  -6.370   3.796
   31   1HH2  ARG   5          HH11      ARG   5   2.738  -5.327   0.636
   32   2HH2  ARG   5          HH12      ARG   5   3.183  -5.439   2.307
   33    H    GLY   6           HN       GLY   6   1.223  -0.779   2.207
   34   1HA   GLY   6          HA2       GLY   6   0.531  -0.728   5.029
   35   2HA   GLY   6          HA1       GLY   6   1.833   0.205   4.274
   36    H    ASP   7           HN       ASP   7   1.392   2.320   3.526
   37    HA   ASP   7           HA       ASP   7  -1.192   3.473   4.493
   38   1HB   ASP   7          HB2       ASP   7   0.054   5.623   4.277
   39   2HB   ASP   7          HB1       ASP   7   0.917   4.480   5.305
   40    H    CYS   8           HN       CYS   8  -0.831   1.822   2.087
   41    HA   CYS   8           HA       CYS   8  -2.034   3.656   0.094
   42   1HB   CYS   8          HB2       CYS   8  -0.464   2.204  -1.557
   43   2HB   CYS   8          HB1       CYS   8   0.088   3.716  -0.847
   44    H    PHE   9           HN       PHE   9  -3.167   2.200  -1.637
   45    HA   PHE   9           HA       PHE   9  -3.771  -0.505  -0.470
   46   1HB   PHE   9          HB2       PHE   9  -6.184  -0.004  -0.880
   47   2HB   PHE   9          HB1       PHE   9  -5.454   1.083   0.298
   48    HD1  PHE   9           HD1      PHE   9  -7.102   0.816  -2.923
   49    HD2  PHE   9           HD2      PHE   9  -4.733   3.394  -0.437
   50    HE1  PHE   9           HE1      PHE   9  -7.777   2.765  -4.300
   51    HE2  PHE   9           HE2      PHE   9  -5.406   5.341  -1.815
   52    HZ   PHE   9           HZ       PHE   9  -6.928   5.027  -3.747
   53    H    CYS  10           HN       CYS  10  -3.345  -1.992  -1.991
   54    HA   CYS  10           HA       CYS  10  -2.991  -1.514  -4.770
   55   1HB   CYS  10          HB2       CYS  10  -2.946  -3.674  -2.876
   56   2HB   CYS  10          HB1       CYS  10  -3.845  -4.206  -4.295
   57    H    GLY  11           HN       GLY  11  -5.859  -1.932  -2.926
   58   1HA   GLY  11          HA2       GLY  11  -8.039  -1.324  -3.832
   59   2HA   GLY  11          HA1       GLY  11  -7.477  -1.820  -5.431
  Start of MODEL   14
    1   1H    ALA   1          HT1       ALA   1  -6.638  -3.327  -2.831
    2   2H    ALA   1          HT2       ALA   1  -6.645  -2.770  -4.434
    3   3H    ALA   1          HT3       ALA   1  -8.113  -3.061  -3.631
    4    HA   ALA   1           HA       ALA   1  -7.657  -0.672  -3.718
    5   1HB   ALA   1          HB1       ALA   1  -8.360  -0.415  -1.504
    6   2HB   ALA   1          HB2       ALA   1  -7.208  -1.606  -0.901
    7   3HB   ALA   1          HB3       ALA   1  -8.661  -2.137  -1.748
    8    H    CYS   2           HN       CYS   2  -6.262   0.786  -1.839
    9    HA   CYS   2           HA       CYS   2  -3.385   0.004  -2.204
   10   1HB   CYS   2          HB2       CYS   2  -3.810   1.647  -3.889
   11   2HB   CYS   2          HB1       CYS   2  -4.819   2.604  -2.807
   12    H    ASP   3           HN       ASP   3  -3.138  -0.549  -0.124
   13    HA   ASP   3           HA       ASP   3  -3.714   1.447   2.018
   14   1HB   ASP   3          HB2       ASP   3  -3.191  -1.529   1.864
   15   2HB   ASP   3          HB1       ASP   3  -3.036  -0.670   3.395
   16    H    CYS   4           HN       CYS   4  -1.264  -1.038   1.624
   17    HA   CYS   4           HA       CYS   4   0.828   0.976   1.293
   18   1HB   CYS   4          HB2       CYS   4   2.037   0.077   3.245
   19   2HB   CYS   4          HB1       CYS   4   0.493   0.756   3.717
   20    H    ARG   5           HN       ARG   5  -0.266  -0.973  -0.506
   21    HA   ARG   5           HA       ARG   5   2.135  -2.631  -0.904
   22   1HB   ARG   5          HB2       ARG   5  -0.675  -3.692  -0.715
   23   2HB   ARG   5          HB1       ARG   5   0.730  -4.659  -1.156
   24   1HG   ARG   5          HG2       ARG   5   1.754  -3.916   1.070
   25   2HG   ARG   5          HG1       ARG   5   0.143  -3.335   1.495
   26   1HD   ARG   5          HD2       ARG   5   0.639  -6.173   0.545
   27   2HD   ARG   5          HD1       ARG   5   0.654  -5.717   2.260
   28    HE   ARG   5           HE       ARG   5  -1.685  -5.099   2.082
   29   1HH1  ARG   5          HH21      ARG   5  -0.759  -7.508   0.010
   30   2HH1  ARG   5          HH22      ARG   5  -2.063  -7.314  -1.114
   31   1HH2  ARG   5          HH11      ARG   5  -3.182  -4.346   0.279
   32   2HH2  ARG   5          HH12      ARG   5  -3.432  -5.528  -0.963
   33    H    GLY   6           HN       GLY   6  -0.962  -1.666  -2.284
   34   1HA   GLY   6          HA2       GLY   6  -0.314  -2.648  -4.934
   35   2HA   GLY   6          HA1       GLY   6  -1.621  -1.513  -4.554
   36    H    ASP   7           HN       ASP   7  -1.244   0.691  -4.755
   37    HA   ASP   7           HA       ASP   7   1.327   1.450  -6.072
   38   1HB   ASP   7          HB2       ASP   7   0.040   3.486  -6.690
   39   2HB   ASP   7          HB1       ASP   7  -0.816   2.023  -7.175
   40    H    CYS   8           HN       CYS   8   0.992   0.829  -3.214
   41    HA   CYS   8           HA       CYS   8   2.091   3.320  -2.058
   42   1HB   CYS   8          HB2       CYS   8   0.471   2.335  -0.040
   43   2HB   CYS   8          HB1       CYS   8   0.020   3.657  -1.111
   44    H    PHE   9           HN       PHE   9   3.221   2.615   0.130
   45    HA   PHE   9           HA       PHE   9   3.917  -0.302  -0.034
   46   1HB   PHE   9          HB2       PHE   9   6.305   0.378   0.219
   47   2HB   PHE   9          HB1       PHE   9   5.576   0.983  -1.266
   48    HD1  PHE   9           HD1      PHE   9   7.180   1.861   1.852
   49    HD2  PHE   9           HD2      PHE   9   4.743   3.384  -1.339
   50    HE1  PHE   9           HE1      PHE   9   7.776   4.179   2.504
   51    HE2  PHE   9           HE2      PHE   9   5.336   5.700  -0.685
   52    HZ   PHE   9           HZ       PHE   9   6.852   6.098   1.236
   53    H    CYS  10           HN       CYS  10   3.963  -1.307   1.843
   54    HA   CYS  10           HA       CYS  10   3.400   0.060   4.363
   55   1HB   CYS  10          HB2       CYS  10   3.195  -2.522   3.195
   56   2HB   CYS  10          HB1       CYS  10   4.206  -2.700   4.624
   57    H    GLY  11           HN       GLY  11   6.269  -0.427   2.717
   58   1HA   GLY  11          HA2       GLY  11   8.226   0.620   3.986
   59   2HA   GLY  11          HA1       GLY  11   7.842  -0.533   5.265
  Start of MODEL   15
    1   1H    ALA   1          HT1       ALA   1  -7.758   0.755   5.784
    2   2H    ALA   1          HT2       ALA   1  -6.273   1.391   5.255
    3   3H    ALA   1          HT3       ALA   1  -6.304   0.018   6.255
    4    HA   ALA   1           HA       ALA   1  -7.311  -1.298   4.522
    5   1HB   ALA   1          HB1       ALA   1  -7.434   1.453   3.287
    6   2HB   ALA   1          HB2       ALA   1  -8.744   0.296   3.525
    7   3HB   ALA   1          HB3       ALA   1  -7.529   0.008   2.280
    8    H    CYS   2           HN       CYS   2  -6.092  -1.721   2.260
    9    HA   CYS   2           HA       CYS   2  -3.233  -0.877   2.476
   10   1HB   CYS   2          HB2       CYS   2  -3.305  -2.987   3.604
   11   2HB   CYS   2          HB1       CYS   2  -4.410  -3.669   2.414
   12    H    ASP   3           HN       ASP   3  -3.279   0.269   0.620
   13    HA   ASP   3           HA       ASP   3  -4.100  -1.101  -1.905
   14   1HB   ASP   3          HB2       ASP   3  -4.475   1.510  -0.830
   15   2HB   ASP   3          HB1       ASP   3  -3.329   1.683  -2.159
   16    H    CYS   4           HN       CYS   4  -1.765   1.396  -1.125
   17    HA   CYS   4           HA       CYS   4   0.481  -0.395  -1.705
   18   1HB   CYS   4          HB2       CYS   4   1.298   1.169  -3.425
   19   2HB   CYS   4          HB1       CYS   4  -0.270   0.518  -3.863
   20    H    ARG   5           HN       ARG   5  -0.475   0.835   0.735
   21    HA   ARG   5           HA       ARG   5   1.838   2.570   1.314
   22   1HB   ARG   5          HB2       ARG   5  -1.001   3.319   1.172
   23   2HB   ARG   5          HB1       ARG   5  -0.141   3.937   2.580
   24   1HG   ARG   5          HG2       ARG   5   1.348   5.190   1.285
   25   2HG   ARG   5          HG1       ARG   5   1.093   4.195  -0.148
   26   1HD   ARG   5          HD2       ARG   5  -0.042   6.355  -0.446
   27   2HD   ARG   5          HD1       ARG   5  -1.262   5.078  -0.271
   28    HE   ARG   5           HE       ARG   5  -0.508   7.031   1.845
   29   1HH1  ARG   5          HH11      ARG   5  -3.154   5.857   0.348
   30   2HH1  ARG   5          HH12      ARG   5  -3.983   5.298   1.763
   31   1HH2  ARG   5          HH21      ARG   5  -1.234   5.670   3.845
   32   2HH2  ARG   5          HH22      ARG   5  -2.896   5.193   3.744
   33    H    GLY   6           HN       GLY   6  -0.943   0.922   2.750
   34   1HA   GLY   6          HA2       GLY   6   0.103   1.142   5.449
   35   2HA   GLY   6          HA1       GLY   6  -1.201   0.053   4.946
   36    H    ASP   7           HN       ASP   7  -0.688  -2.072   4.363
   37    HA   ASP   7           HA       ASP   7   2.096  -2.932   5.015
   38   1HB   ASP   7          HB2       ASP   7   1.040  -5.170   5.185
   39   2HB   ASP   7          HB1       ASP   7   0.176  -4.002   6.182
   40    H    CYS   8           HN       CYS   8   1.261  -1.522   2.565
   41    HA   CYS   8           HA       CYS   8   2.294  -3.429   0.558
   42   1HB   CYS   8          HB2       CYS   8   0.325  -2.071  -0.819
   43   2HB   CYS   8          HB1       CYS   8   0.113  -3.679  -0.139
   44    H    PHE   9           HN       PHE   9   3.061  -1.986  -1.406
   45    HA   PHE   9           HA       PHE   9   3.555   0.810  -0.434
   46   1HB   PHE   9          HB2       PHE   9   5.922   0.523  -1.171
   47   2HB   PHE   9          HB1       PHE   9   5.474  -0.554   0.148
   48    HD1  PHE   9           HD1      PHE   9   6.615  -0.328  -3.284
   49    HD2  PHE   9           HD2      PHE   9   4.889  -2.960  -0.362
   50    HE1  PHE   9           HE1      PHE   9   7.279  -2.284  -4.655
   51    HE2  PHE   9           HE2      PHE   9   5.551  -4.917  -1.734
   52    HZ   PHE   9           HZ       PHE   9   6.746  -4.579  -3.880
   53    H    CYS  10           HN       CYS  10   3.313   2.336  -1.899
   54    HA   CYS  10           HA       CYS  10   2.480   1.718  -4.636
   55   1HB   CYS  10          HB2       CYS  10   2.276   3.815  -2.716
   56   2HB   CYS  10          HB1       CYS  10   3.029   4.501  -4.153
   57    H    GLY  11           HN       GLY  11   5.507   1.897  -3.299
   58   1HA   GLY  11          HA2       GLY  11   7.006   1.752  -5.615
   59   2HA   GLY  11          HA1       GLY  11   6.843   3.489  -5.344
  Start of MODEL   16
    1   1H    ALA   1          HT1       ALA   1  -8.684   4.203   2.559
    2   2H    ALA   1          HT2       ALA   1  -7.262   4.284   1.633
    3   3H    ALA   1          HT3       ALA   1  -7.186   4.422   3.325
    4    HA   ALA   1           HA       ALA   1  -7.959   2.122   3.560
    5   1HB   ALA   1          HB1       ALA   1  -7.820   2.276   0.528
    6   2HB   ALA   1          HB2       ALA   1  -9.303   2.257   1.482
    7   3HB   ALA   1          HB3       ALA   1  -8.249   0.843   1.464
    8    H    CYS   2           HN       CYS   2  -6.423   0.182   2.891
    9    HA   CYS   2           HA       CYS   2  -3.691   1.162   2.178
   10   1HB   CYS   2          HB2       CYS   2  -3.651   1.203   4.556
   11   2HB   CYS   2          HB1       CYS   2  -4.584  -0.284   4.692
   12    H    ASP   3           HN       ASP   3  -3.761   0.076   0.268
   13    HA   ASP   3           HA       ASP   3  -4.190  -2.869   0.300
   14   1HB   ASP   3          HB2       ASP   3  -4.140  -0.666  -1.776
   15   2HB   ASP   3          HB1       ASP   3  -3.980  -2.352  -2.268
   16    H    CYS   4           HN       CYS   4  -2.140  -0.668  -1.498
   17    HA   CYS   4           HA       CYS   4   0.266  -1.734  -0.246
   18   1HB   CYS   4          HB2       CYS   4   1.168  -2.436  -2.426
   19   2HB   CYS   4          HB1       CYS   4  -0.276  -3.338  -2.009
   20    H    ARG   5           HN       ARG   5  -1.005   0.866  -0.224
   21    HA   ARG   5           HA       ARG   5   1.132   2.434  -1.521
   22   1HB   ARG   5          HB2       ARG   5  -0.504   3.885  -2.625
   23   2HB   ARG   5          HB1       ARG   5  -0.740   2.208  -3.114
   24   1HG   ARG   5          HG2       ARG   5  -2.553   1.965  -1.466
   25   2HG   ARG   5          HG1       ARG   5  -2.304   3.627  -0.936
   26   1HD   ARG   5          HD2       ARG   5  -3.730   4.316  -2.548
   27   2HD   ARG   5          HD1       ARG   5  -2.606   3.693  -3.772
   28    HE   ARG   5           HE       ARG   5  -4.925   2.222  -2.651
   29   1HH1  ARG   5          HH11      ARG   5  -2.155   0.782  -3.126
   30   2HH1  ARG   5          HH12      ARG   5  -2.499   0.015  -4.641
   31   1HH2  ARG   5          HH21      ARG   5  -5.352   1.892  -5.243
   32   2HH2  ARG   5          HH22      ARG   5  -4.310   0.644  -5.839
   33    H    GLY   6           HN       GLY   6  -1.614   2.579   0.701
   34   1HA   GLY   6          HA2       GLY   6  -0.918   5.225   1.693
   35   2HA   GLY   6          HA1       GLY   6  -2.035   4.102   2.480
   36    H    ASP   7           HN       ASP   7  -1.247   2.735   4.092
   37    HA   ASP   7           HA       ASP   7   1.511   3.326   5.064
   38   1HB   ASP   7          HB2       ASP   7   0.653   2.230   7.129
   39   2HB   ASP   7          HB1       ASP   7  -0.408   3.539   6.615
   40    H    CYS   8           HN       CYS   8   0.817   1.660   2.682
   41    HA   CYS   8           HA       CYS   8   2.296  -0.787   3.436
   42   1HB   CYS   8          HB2       CYS   8   0.378  -1.685   1.653
   43   2HB   CYS   8          HB1       CYS   8   0.257  -1.864   3.397
   44    H    PHE   9           HN       PHE   9   3.097  -1.801   1.236
   45    HA   PHE   9           HA       PHE   9   3.219   0.334  -0.862
   46   1HB   PHE   9          HB2       PHE   9   5.668  -0.057  -0.999
   47   2HB   PHE   9          HB1       PHE   9   5.177   0.507   0.596
   48    HD1  PHE   9           HD1      PHE   9   6.724  -2.168  -1.288
   49    HD2  PHE   9           HD2      PHE   9   4.886  -1.181   2.466
   50    HE1  PHE   9           HE1      PHE   9   7.746  -4.178  -0.258
   51    HE2  PHE   9           HE2      PHE   9   5.907  -3.192   3.496
   52    HZ   PHE   9           HZ       PHE   9   7.339  -4.690   2.134
   53    H    CYS  10           HN       CYS  10   2.901  -0.378  -2.837
   54    HA   CYS  10           HA       CYS  10   2.421  -3.185  -3.440
   55   1HB   CYS  10          HB2       CYS  10   1.891  -0.600  -4.502
   56   2HB   CYS  10          HB1       CYS  10   2.733  -1.497  -5.761
   57    H    GLY  11           HN       GLY  11   5.257  -1.393  -3.267
   58   1HA   GLY  11          HA2       GLY  11   7.447  -1.786  -4.005
   59   2HA   GLY  11          HA1       GLY  11   6.951  -3.470  -4.177
  Start of MODEL   17
    1   1H    ALA   1          HT1       ALA   1   7.029   5.262  -0.715
    2   2H    ALA   1          HT2       ALA   1   7.072   4.737  -2.330
    3   3H    ALA   1          HT3       ALA   1   8.512   4.863  -1.436
    4    HA   ALA   1           HA       ALA   1   7.989   2.560  -1.495
    5   1HB   ALA   1          HB1       ALA   1   7.046   3.812   1.104
    6   2HB   ALA   1          HB2       ALA   1   8.738   3.661   0.630
    7   3HB   ALA   1          HB3       ALA   1   7.769   2.215   0.915
    8    H    CYS   2           HN       CYS   2   6.399   0.974  -1.700
    9    HA   CYS   2           HA       CYS   2   3.562   1.693  -1.119
   10   1HB   CYS   2          HB2       CYS   2   3.699   2.143  -3.435
   11   2HB   CYS   2          HB1       CYS   2   4.834   0.828  -3.720
   12    H    ASP   3           HN       ASP   3   3.359   0.245   0.499
   13    HA   ASP   3           HA       ASP   3   4.032  -2.614  -0.022
   14   1HB   ASP   3          HB2       ASP   3   4.951  -1.436   2.030
   15   2HB   ASP   3          HB1       ASP   3   3.289  -1.203   2.568
   16    H    CYS   4           HN       CYS   4   1.626  -0.911   1.899
   17    HA   CYS   4           HA       CYS   4  -0.535  -1.935   0.200
   18   1HB   CYS   4          HB2       CYS   4  -1.618  -2.961   2.156
   19   2HB   CYS   4          HB1       CYS   4  -0.046  -3.683   1.867
   20    H    ARG   5           HN       ARG   5   0.556   0.730   0.647
   21    HA   ARG   5           HA       ARG   5  -1.835   2.004   1.832
   22   1HB   ARG   5          HB2       ARG   5   0.960   2.074   2.819
   23   2HB   ARG   5          HB1       ARG   5   0.025   3.563   2.943
   24   1HG   ARG   5          HG2       ARG   5  -1.227   2.754   4.639
   25   2HG   ARG   5          HG1       ARG   5  -1.504   1.225   3.806
   26   1HD   ARG   5          HD2       ARG   5  -0.245   0.762   5.845
   27   2HD   ARG   5          HD1       ARG   5   0.852   0.545   4.467
   28    HE   ARG   5           HE       ARG   5   0.829   2.906   6.284
   29   1HH1  ARG   5          HH11      ARG   5   2.796   0.650   4.879
   30   2HH1  ARG   5          HH12      ARG   5   3.962   1.766   4.249
   31   1HH2  ARG   5          HH21      ARG   5   2.046   4.571   4.941
   32   2HH2  ARG   5          HH22      ARG   5   3.538   3.985   4.284
   33    H    GLY   6           HN       GLY   6   1.186   2.626   0.092
   34   1HA   GLY   6          HA2       GLY   6   0.381   5.298  -0.713
   35   2HA   GLY   6          HA1       GLY   6   1.711   4.380  -1.427
   36    H    ASP   7           HN       ASP   7   1.306   3.131  -3.286
   37    HA   ASP   7           HA       ASP   7  -1.332   3.632  -4.594
   38   1HB   ASP   7          HB2       ASP   7  -0.114   2.976  -6.640
   39   2HB   ASP   7          HB1       ASP   7   0.781   4.224  -5.778
   40    H    CYS   8           HN       CYS   8  -0.856   1.770  -2.367
   41    HA   CYS   8           HA       CYS   8  -1.924  -0.707  -3.583
   42   1HB   CYS   8          HB2       CYS   8  -0.239  -1.663  -1.626
   43   2HB   CYS   8          HB1       CYS   8   0.201  -1.573  -3.326
   44    H    PHE   9           HN       PHE   9  -2.953  -2.021  -1.652
   45    HA   PHE   9           HA       PHE   9  -3.628  -0.124   0.567
   46   1HB   PHE   9          HB2       PHE   9  -6.006  -0.759   0.264
   47   2HB   PHE   9          HB1       PHE   9  -5.338   0.018  -1.169
   48    HD1  PHE   9           HD1      PHE   9  -6.729  -3.047   0.227
   49    HD2  PHE   9           HD2      PHE   9  -4.682  -1.357  -3.149
   50    HE1  PHE   9           HE1      PHE   9  -7.339  -5.028  -1.134
   51    HE2  PHE   9           HE2      PHE   9  -5.291  -3.338  -4.509
   52    HZ   PHE   9           HZ       PHE   9  -6.620  -5.174  -3.503
   53    H    CYS  10           HN       CYS  10  -3.569  -0.992   2.502
   54    HA   CYS  10           HA       CYS  10  -2.962  -3.823   2.946
   55   1HB   CYS  10          HB2       CYS  10  -2.736  -1.297   4.260
   56   2HB   CYS  10          HB1       CYS  10  -3.678  -2.339   5.321
   57    H    GLY  11           HN       GLY  11  -5.271  -4.124   1.742
   58   1HA   GLY  11          HA2       GLY  11  -7.055  -5.203   3.748
   59   2HA   GLY  11          HA1       GLY  11  -7.731  -3.749   3.008
  Start of MODEL   18
    1   1H    ALA   1          HT1       ALA   1   8.563  -4.124   3.059
    2   2H    ALA   1          HT2       ALA   1   7.474  -4.051   1.757
    3   3H    ALA   1          HT3       ALA   1   6.899  -4.306   3.335
    4    HA   ALA   1           HA       ALA   1   7.835  -2.051   3.926
    5   1HB   ALA   1          HB1       ALA   1   9.144  -2.408   1.594
    6   2HB   ALA   1          HB2       ALA   1   8.800  -0.804   2.242
    7   3HB   ALA   1          HB3       ALA   1   7.757  -1.497   0.999
    8    H    CYS   2           HN       CYS   2   6.504  -0.003   2.714
    9    HA   CYS   2           HA       CYS   2   3.760  -0.981   2.121
   10   1HB   CYS   2          HB2       CYS   2   3.550  -0.532   4.412
   11   2HB   CYS   2          HB1       CYS   2   4.706   0.796   4.360
   12    H    ASP   3           HN       ASP   3   3.735  -0.270   0.078
   13    HA   ASP   3           HA       ASP   3   4.315   2.609  -0.443
   14   1HB   ASP   3          HB2       ASP   3   4.200   1.711  -2.894
   15   2HB   ASP   3          HB1       ASP   3   5.620   1.303  -1.935
   16    H    CYS   4           HN       CYS   4   2.161   0.085  -1.679
   17    HA   CYS   4           HA       CYS   4  -0.167   1.656  -0.888
   18   1HB   CYS   4          HB2       CYS   4  -1.047   1.618  -3.188
   19   2HB   CYS   4          HB1       CYS   4   0.458   2.514  -3.092
   20    H    ARG   5           HN       ARG   5   0.872  -0.855   0.094
   21    HA   ARG   5           HA       ARG   5  -1.394  -2.607  -0.636
   22   1HB   ARG   5          HB2       ARG   5   1.526  -3.231  -0.990
   23   2HB   ARG   5          HB1       ARG   5   0.293  -4.493  -0.957
   24   1HG   ARG   5          HG2       ARG   5  -0.891  -2.976  -2.757
   25   2HG   ARG   5          HG1       ARG   5   0.735  -2.334  -2.994
   26   1HD   ARG   5          HD2       ARG   5   0.446  -5.309  -2.888
   27   2HD   ARG   5          HD1       ARG   5  -0.101  -4.477  -4.357
   28    HE   ARG   5           HE       ARG   5   2.143  -3.788  -4.769
   29   1HH1  ARG   5          HH21      ARG   5   2.140  -6.322  -2.654
   30   2HH1  ARG   5          HH22      ARG   5   3.652  -5.953  -1.894
   31   1HH2  ARG   5          HH11      ARG   5   3.932  -2.825  -3.365
   32   2HH2  ARG   5          HH12      ARG   5   4.667  -3.973  -2.297
   33    H    GLY   6           HN       GLY   6   1.458  -2.305   1.456
   34   1HA   GLY   6          HA2       GLY   6   0.527  -4.330   3.323
   35   2HA   GLY   6          HA1       GLY   6   1.822  -3.168   3.647
   36    H    ASP   7           HN       ASP   7   1.287  -1.170   4.638
   37    HA   ASP   7           HA       ASP   7  -1.464  -1.067   5.808
   38   1HB   ASP   7          HB2       ASP   7  -0.421   0.458   7.435
   39   2HB   ASP   7          HB1       ASP   7   0.540  -1.012   7.307
   40    H    CYS   8           HN       CYS   8  -0.764  -0.455   3.035
   41    HA   CYS   8           HA       CYS   8  -1.842   2.296   2.850
   42   1HB   CYS   8          HB2       CYS   8  -0.004   2.252   0.822
   43   2HB   CYS   8          HB1       CYS   8   0.343   2.926   2.407
   44    H    PHE   9           HN       PHE   9  -2.665   2.525   0.424
   45    HA   PHE   9           HA       PHE   9  -3.212  -0.208  -0.674
   46   1HB   PHE   9          HB2       PHE   9  -5.592   0.428  -0.888
   47   2HB   PHE   9          HB1       PHE   9  -5.051   0.460   0.789
   48    HD1  PHE   9           HD1      PHE   9  -6.422   2.384  -1.948
   49    HD2  PHE   9           HD2      PHE   9  -4.402   2.680   1.829
   50    HE1  PHE   9           HE1      PHE   9  -7.118   4.757  -1.763
   51    HE2  PHE   9           HE2      PHE   9  -5.095   5.054   2.014
   52    HZ   PHE   9           HZ       PHE   9  -6.455   6.092   0.218
   53    H    CYS  10           HN       CYS  10  -2.953  -0.357  -2.773
   54    HA   CYS  10           HA       CYS  10  -2.358   1.978  -4.459
   55   1HB   CYS  10          HB2       CYS  10  -1.869  -0.833  -4.362
   56   2HB   CYS  10          HB1       CYS  10  -2.702  -0.510  -5.880
   57    H    GLY  11           HN       GLY  11  -5.244   1.028  -3.369
   58   1HA   GLY  11          HA2       GLY  11  -7.436   1.270  -4.151
   59   2HA   GLY  11          HA1       GLY  11  -6.757   2.189  -5.497
  Start of MODEL   19
    1   1H    ALA   1          HT1       ALA   1   6.599  -5.393   1.666
    2   2H    ALA   1          HT2       ALA   1   6.888  -4.409   3.020
    3   3H    ALA   1          HT3       ALA   1   8.183  -4.922   2.048
    4    HA   ALA   1           HA       ALA   1   7.732  -2.647   1.494
    5   1HB   ALA   1          HB1       ALA   1   8.361  -3.637  -0.467
    6   2HB   ALA   1          HB2       ALA   1   6.674  -3.385  -0.918
    7   3HB   ALA   1          HB3       ALA   1   7.195  -4.947  -0.286
    8    H    CYS   2           HN       CYS   2   6.212  -1.038   1.673
    9    HA   CYS   2           HA       CYS   2   3.343  -1.672   1.202
   10   1HB   CYS   2          HB2       CYS   2   3.405  -1.819   3.534
   11   2HB   CYS   2          HB1       CYS   2   4.704  -0.640   3.678
   12    H    ASP   3           HN       ASP   3   3.067  -0.412  -0.522
   13    HA   ASP   3           HA       ASP   3   3.913   2.447  -0.381
   14   1HB   ASP   3          HB2       ASP   3   3.392   2.279  -2.924
   15   2HB   ASP   3          HB1       ASP   3   4.856   1.491  -2.344
   16    H    CYS   4           HN       CYS   4   1.358   0.572  -1.941
   17    HA   CYS   4           HA       CYS   4  -0.671   2.029  -0.424
   18   1HB   CYS   4          HB2       CYS   4  -1.772   2.737  -2.506
   19   2HB   CYS   4          HB1       CYS   4  -0.144   3.386  -2.419
   20    H    ARG   5           HN       ARG   5   0.195  -0.718  -0.293
   21    HA   ARG   5           HA       ARG   5  -2.292  -2.054  -1.155
   22   1HB   ARG   5          HB2       ARG   5   0.486  -2.645  -2.111
   23   2HB   ARG   5          HB1       ARG   5  -0.755  -3.898  -2.132
   24   1HG   ARG   5          HG2       ARG   5  -2.171  -1.956  -3.296
   25   2HG   ARG   5          HG1       ARG   5  -0.561  -1.395  -3.748
   26   1HD   ARG   5          HD2       ARG   5  -1.230  -4.299  -4.139
   27   2HD   ARG   5          HD1       ARG   5  -1.817  -3.108  -5.317
   28    HE   ARG   5           HE       ARG   5   0.462  -2.558  -5.857
   29   1HH1  ARG   5          HH21      ARG   5   0.330  -5.655  -5.020
   30   2HH1  ARG   5          HH22      ARG   5   1.897  -5.784  -4.294
   31   1HH2  ARG   5          HH11      ARG   5   2.419  -2.359  -4.177
   32   2HH2  ARG   5          HH12      ARG   5   3.079  -3.919  -3.817
   33    H    GLY   6           HN       GLY   6   0.797  -2.544   0.509
   34   1HA   GLY   6          HA2       GLY   6  -0.123  -4.923   1.905
   35   2HA   GLY   6          HA1       GLY   6   1.321  -3.991   2.322
   36    H    ASP   7           HN       ASP   7   1.146  -2.339   3.881
   37    HA   ASP   7           HA       ASP   7  -1.415  -2.329   5.420
   38   1HB   ASP   7          HB2       ASP   7  -0.015  -1.432   7.229
   39   2HB   ASP   7          HB1       ASP   7   0.748  -2.872   6.560
   40    H    CYS   8           HN       CYS   8  -0.993  -1.028   2.841
   41    HA   CYS   8           HA       CYS   8  -1.776   1.734   3.547
   42   1HB   CYS   8          HB2       CYS   8  -0.164   2.155   1.381
   43   2HB   CYS   8          HB1       CYS   8   0.420   2.285   3.035
   44    H    PHE   9           HN       PHE   9  -2.882   2.679   1.441
   45    HA   PHE   9           HA       PHE   9  -3.795   0.398  -0.282
   46   1HB   PHE   9          HB2       PHE   9  -6.119   1.261   0.001
   47   2HB   PHE   9          HB1       PHE   9  -5.401   0.709   1.513
   48    HD1  PHE   9           HD1      PHE   9  -6.816   3.518  -0.279
   49    HD2  PHE   9           HD2      PHE   9  -4.408   2.421   3.104
   50    HE1  PHE   9           HE1      PHE   9  -7.207   5.753   0.724
   51    HE2  PHE   9           HE2      PHE   9  -4.797   4.656   4.105
   52    HZ   PHE   9           HZ       PHE   9  -6.197   6.321   2.916
   53    H    CYS  10           HN       CYS  10  -3.842   0.825  -2.364
   54    HA   CYS  10           HA       CYS  10  -3.148   3.470  -3.421
   55   1HB   CYS  10          HB2       CYS  10  -3.077   0.723  -4.192
   56   2HB   CYS  10          HB1       CYS  10  -4.013   1.582  -5.412
   57    H    GLY  11           HN       GLY  11  -6.030   2.429  -2.282
   58   1HA   GLY  11          HA2       GLY  11  -8.060   3.717  -2.561
   59   2HA   GLY  11          HA1       GLY  11  -7.519   4.166  -4.179