*HEADER    DE NOVO PROTEIN                         09-MAR-15   2N0I              
*TITLE     NMR SOLUTION STRUCTURE FOR DI-SULFIDE 11MER PEPTIDE                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DI-SULFIDE 11MER PEPTIDE;                                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    DE NOVO PROTEIN                                                       
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    15                                                                    
*AUTHOR    H.N.HOANG, K.SONG, T.A.HILL, D.R.DERKSEN, D.J.EDMONDS, W.M.KOK,       
*AUTHOR   2 C.LIMBERAKIS, S.LIRAS, P.M.LORIA, V.MASCITTI, A.M.MATHIOWETZ,        
*AUTHOR   3 J.M.MITCHELL, D.W.PIOTROWSKI, D.A.PRICE, R.V.STANTON, J.Y.SUEN,      
*AUTHOR   4 J.M.WITHKA, D.A.GRIFFITH, D.P.FAIRLIE                                
*REVDAT   2   15-NOV-23 2N0I    1                                                
*REVDAT   1   15-APR-15 2N0I    0                                                


! DapARA-NH2 cyclic NOE Assignment Table (from visual inspection)

! H A E G T F T S D F F NH2  10-9(S) 8-6(M) 5-3 (W) and 2-1 (vW)

!H1
assi(resi 1  and name  HA )(resi  2  and name  HN )       0.0 0.0  3.5   ! m
assi(resi 1  and name  HA )(resi  3  and name  HN )       0.0 0.0  5.0   ! (2)vw
!assi(resi 1  and name  HA )(resi  4  and name  HN )       0.0 0.0  6.0   ! (2)vw, ov
assi(resi 1  and name  HB1)(resi  2  and name  HN )       0.0 0.0  5.5   ! (6)m
assi(resi 1  and name  HB2)(resi  2  and name  HN )       0.0 0.0  5.0   ! (5)w
assi(resi 1  and name  HA )(resi  2  and name  HB* )       0.0 0.0  6.0   ! (7)m + 1.5 corr

!hC2
assi(resi 2  and name  HN  )(resi  3  and name  HN )       0.0 0.0  3.5   ! (5)w
assi(resi 2  and name  HA  )(resi  3  and name  HN )       0.0 0.0  5.0   ! (5)w
assi(resi 2  and name  HA  )(resi  4  and name  HN )       0.0 0.0  5.0   ! (5)w
assi(resi 2  and name  HA  )(resi  5  and name  HN )       0.0 0.0  6.0   ! (2)vw
assi(resi 2  and name  HB* )(resi  3  and name  HN )       0.0 0.0  6.2   ! (9)s + 1.5 corr
!assi(resi 2  and name  HB* )(resi  4  and name  HN )       0.0 0.0  6.0   ! (5)w + 1.0 corr
!assi(resi 2  and name  HB* )(resi  5  and name  HN )       0.0 0.0  6.0   ! (2)vw + no corr

!E3
assi(resi 3  and name  HA   )(resi  4  and name  HN )       0.0 0.0  2.7   ! (8)m
assi(resi 3  and name  HA   )(resi  5  and name  HN )       0.0 0.0  4.0   ! (ov correted


assi(resi 3  and name  HN   )(resi  4  and name  HN )       0.0 0.0  5.0   ! (6)m


!assi(resi 3  and name  HN   )(resi  5  and name  HN )       0.0 0.0  6.0   ! (1)vw
assi(resi 3  and name  HB1  )(resi  4  and name  HN )       0.0 0.0  5.0   ! (4)w
assi(resi 3  and name  HB2  )(resi  4  and name  HN )       0.0 0.0  5.0   ! (4)w
!assi(resi 3  and name  HA   )(resi  2  and name  HB* )       0.0 0.0  6.0   ! (2 vw no corr

!G4
assi(resi 4  and name  HA1  )(resi  5  and name  HN )       0.0 0.0  5.0       ! (6)m
assi(resi 4  and name  HA1  )(resi  6  and name  HN )       0.0 0.0  5.0       ! (1)vw
!assi(resi 4  and name  HA1  )(resi  8  and name  HN )       0.0 0.0  6.0       ! (1)vw, ov
assi(resi 4  and name  HN   )(resi  5  and name  HN )       0.0 0.0  3.5       ! (6)m
assi(resi 4  and name  HA1  )(resi  5  and name  HB )       0.0 0.0  6.0       ! (2 vw
!assi(resi 4  and name  HA1  )(resi  7  and name  HB )       0.0 0.0  6.0       ! (2 vw
assi(resi 4  and name  HN  )(resi  6  and name  HN )       0.0 0.0  6.0       ! (2)vw
!T5
assi(resi 5  and name  HA  )(resi  6  and name  HN )       0.0 0.0  2.7       ! (5)w
assi(resi 5  and name  HA  )(resi  7  and name  HN )       0.0 0.0  5.0       ! (3)w
assi(resi 5  and name  HA  )(resi  8  and name  HN )       0.0 0.0  6.0       ! (3)w
!assi(resi 5  and name  HA  )(resi  4  and name  HN )       0.0 0.0  6.0       ! (2)w
assi(resi 5  and name  HN  )(resi  6  and name  HN )       0.0 0.0  5.0       ! (4)w


!assi(resi 5  and name  HN  )(resi  7  and name  HN )       0.0 0.0  5.0       ! (3)w
!assi(resi 5  and name  HB  )(resi  6  and name  HN )       0.0 0.0  5.0       ! (4)w
!assi(resi 5  and name  HB  )(resi  7  and name  HN )       0.0 0.0  6.0       ! (2)vw
!assi(resi 5  and name  HB  )(resi  8  and name  HN )       0.0 0.0  6.0       ! (2)vw
!assi(resi 5  and name  HB  )(resi  4  and name  HN )       0.0 0.0  6.0       ! (1)vw
!assi(resi 5  and name  HA  )(resi  7  and name  HB )       0.0 0.0  5.0       ! (3)w
!assi(resi 5  and name  HA  )(resi  6  and name  HB* )       0.0 0.0  6.0       ! (1 vw no corr

!F6
assi(resi 6  and name  HN  )(resi  7  and name  HN )       0.0 0.0  3.5       ! (4)w
assi(resi 6  and name  HB1 )(resi  7  and name  HN )       0.0 0.0  6.0       ! (6)m
assi(resi 6  and name  HB1 )(resi  5  and name  HN )       0.0 0.0  6.0       ! (2 vw
assi(resi 6  and name  HB2 )(resi  7  and name  HN )       0.0 0.0  6.0       ! (5 w
assi(resi 6  and name  HB2 )(resi  5  and name  HN )       0.0 0.0  6.0       ! (2 vw
assi(resi 6  and name  HN  )(resi  8  and name  HN )       0.0 0.0  6.0       ! (1)vw
!T7
assi(resi 7  and name  HA  )(resi  8  and name  HN )       0.0 0.0  3.5       ! (6)m
assi(resi 7  and name  HA  )(resi  9  and name  HN )       0.0 0.0  6.0       ! (3)w
assi(resi 7  and name  HA  )(resi  10 and name  HN )       0.0 0.0  5.0       ! (3)w
!assi(resi 7  and name  HA  )(resi  11 and name  HN )       0.0 0.0  6.0       ! (1)vw ov
!assi(resi 7  and name  HA  )(resi  6  and name  HN )       0.0 0.0  6.0       ! (1)vw 
assi(resi 7  and name  HN  )(resi  8  and name  HN )       0.0 0.0  3.5       ! (6)m, ov
!assi(resi 7  and name  HN  )(resi  9  and name  HN )       0.0 0.0  6.0       ! (2)vw
assi(resi 7  and name  HB  )(resi  8  and name  HN )       0.0 0.0  6.0       ! (6)m
assi(resi 7  and name  HA  )(resi  10 and name  HB* )       0.0 0.0  6.0       ! (1 vw no corr
!assi(resi 7  and name  HA  )(resi  5 and name  HB )       0.0 0.0  6.0       ! (2 vw 

!S8
assi(resi 8  and name  HA  )(resi  9  and name  HN )       0.0 0.0  3.5       ! (5)w
assi(resi 8  and name  HA  )(resi  11 and name  HN )       0.0 0.0  6.0       ! (2)vw
assi(resi 8  and name  HA  )(resi  10 and name  HN )       0.0 0.0  5.0       ! (2)vw ov
!assi(resi 8  and name  HA  )(resi  7  and name  HN )       0.0 0.0  6.0       ! (2)vw 
!assi(resi 8  and name  HA  )(resi  11  and name H1 )       0.0 0.0  5.0       ! (3)w 
!assi(resi 8  and name  HA  )(resi  11  and name H2 )       0.0 0.0  6.0       ! (1)vw 
assi(resi 8  and name  HN  )(resi  9  and name  HN )       0.0 0.0  3.5       ! (7)m
assi(resi 8  and name  HB* )(resi  9  and name  HN )       0.0 0.0  6.0       ! (4 w + 1 corr
assi(resi 8  and name  HB* )(resi  7  and name  HN )       0.0 0.0  6.0       ! (1 v w + no corr

!D9
assi(resi 9  and name  HA  )(resi  10  and name HN )       0.0 0.0  3.5       ! (1)vw ov
assi(resi 9  and name  HN  )(resi  10  and name HN )       0.0 0.0  3.5       ! (7)m
assi(resi 9  and name  HB1  )(resi  10  and name HN )       0.0 0.0  6.0       ! (4)w
assi(resi 9  and name  HB2  )(resi  10  and name HN )       0.0 0.0  6.0       ! (3)w
assi(resi 9  and name  HB2  )(resi  11  and name HN )       0.0 0.0  6.0       ! (2 vw
assi(resi 9  and name  HB1  )(resi  11  and name HN )       0.0 0.0  6.0       ! (2 vw

!F10
assi(resi 10 and name  HA  )(resi  11 and name  HN )       0.0 0.0  3.5       ! (6)m
assi(resi 10 and name  HA  )(resi  11  and name H1 )       0.0 0.0  6.0       ! (1)vw ov
assi(resi 10 and name  HN  )(resi  10  and name HN )       0.0 0.0  3.5       ! (6)m
assi(resi 10 and name  HN  )(resi  11  and name H1 )       0.0 0.0  6.0       ! (1)vw 
assi(resi 10 and name  HB1  )(resi  11 and name  HN )       0.0 0.0  6.0       ! (4 w
assi(resi 10 and name  HB2  )(resi  11 and name  HN )       0.0 0.0  6.0       ! (4 w

!F11
!assi(resi 11 and name  HA  )(resi  10 and name  HN )       0.0 0.0  6.0       ! (2)vw
assi(resi 11 and name  HA  )(resi  11  and name H1 )       0.0 0.0  5.0       ! (4)w 
assi(resi 11 and name  HA  )(resi  11  and name H2 )       0.0 0.0  5.0       ! (3)w
assi(resi 11 and name  HN  )(resi  11  and name H1 )       0.0 0.0  3.5       ! (6)m 
assi(resi 11 and name  HN  )(resi  11  and name H2 )       0.0 0.0  5.0       ! (4)w
assi(resi 11 and name  HB1  )(resi  11  and name H1 )       0.0 0.0  6.0       ! (2 vw
assi(resi 11 and name  HB1  )(resi  11  and name H2 )       0.0 0.0  6.0       ! (2 vw
assi(resi 11 and name  HB2  )(resi  11  and name H1 )       0.0 0.0  6.0      ! (3w
assi(resi 11 and name  HB2  )(resi  11  and name H2 )       0.0 0.0  6.0       ! (1 vw

!H-Bonds

assign (resid  2 and name  O     )(resid 5 and name  HN   ) 1.88 0.3 0.42
assign (resid  2 and name  O     )(resid 5 and name  N    ) 2.88 0.3 0.42

assign (resid  5 and name  O     )(resid 8 and name  HN   ) 1.88 0.3 0.42
assign (resid  5 and name  O     )(resid 8 and name  N    ) 2.88 0.3 0.42

assign (resid  7 and name  O    )(resid 10 and name HN ) 1.88 0.3 0.42
assign (resid  7 and name  O    )(resid 10 and name N  ) 2.88 0.3 0.42

!assign (resid  1 and name  O     )(resid 4 and name  HN   ) 1.88 0.3 0.42
!assign (resid  1 and name  O     )(resid 4 and name  N    ) 2.88 0.3 0.42

!assign (resid  5 and name  O     )(resid 9 and name  HN   ) 1.88 0.3 0.42
!assign (resid  5 and name  O     )(resid 9 and name  N    ) 2.88 0.3 0.42

assign (resid  9 and name  O     )(resid 11 and name  H1   ) 1.88 0.3 0.42
assign (resid  9 and name  O     )(resid 11 and name  NT    ) 2.88 0.3 0.42



  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   HIS   1           HT1      HIS   1   5.870  19.207   6.755
    2    H2   HIS   1           HT2      HIS   1   5.992  20.682   7.572
    3    H3   HIS   1           HT3      HIS   1   5.956  20.654   5.880
    4    HA   HIS   1           HA       HIS   1   3.742  19.861   7.688
    5    HB2  HIS   1           HB2      HIS   1   4.086  22.265   7.659
    6    HB3  HIS   1           HB1      HIS   1   4.163  22.269   5.901
    7    HD1  HIS   1           HD1      HIS   1   1.588  21.017   8.429
    8    HD2  HIS   1           HD2      HIS   1   1.847  23.219   4.914
    9    HE1  HIS   1           HE1      HIS   1  -0.774  21.672   7.871
   10    HE2  HIS   1           HE2      HIS   1  -0.595  23.004   5.739
   11    H    KCY   2           H        KCY   2   2.161  18.685   6.805
   12    HA   KCY   2           HA       KCY   2   1.140  17.253   5.345
   13    HB   KCY   2           HB2      KCY   2   2.782  17.983   2.989
   14    HBA  KCY   2           HB1      KCY   2   3.647  17.252   4.334
   15    HG   KCY   2           HG1      KCY   2   1.173  15.874   3.579
   16    HGA  KCY   2           HG2      KCY   2   2.765  15.227   3.969
   17    H    GLU   3           HN       GLU   3   2.214  20.183   3.612
   18    HA   GLU   3           HA       GLU   3  -0.283  21.380   3.509
   19    HB2  GLU   3           HB2      GLU   3   0.660  22.797   1.703
   20    HB3  GLU   3           HB1      GLU   3   1.715  22.661   3.102
   21    HG2  GLU   3           HG2      GLU   3   3.031  20.951   1.891
   22    HG3  GLU   3           HG1      GLU   3   2.012  21.218   0.478
   23    H    GLY   4           HN       GLY   4  -2.038  20.505   2.728
   24    HA2  GLY   4           HA2      GLY   4  -3.560  19.750   1.182
   25    HA3  GLY   4           HA1      GLY   4  -2.372  20.092  -0.062
   26    H    HCS   5           HN       HCS   5  -2.195  17.846   2.682
   27    HA   HCS   5           HA       HCS   5  -2.498  15.555   0.940
   28    HB2  HCS   5           HB2      HCS   5  -0.116  16.237   0.659
   29    HB3  HCS   5           HB1      HCS   5   0.117  16.006   2.381
   30    HG2  HCS   5           HG2      HCS   5  -0.558  13.608   2.047
   31    HG3  HCS   5           HG1      HCS   5  -0.497  13.915   0.313
   32    H    PHE   6           HN       PHE   6  -3.986  16.508   3.122
   33    HA   PHE   6           HA       PHE   6  -3.310  15.114   5.520
   34    HB2  PHE   6           HB2      PHE   6  -5.613  15.702   6.258
   35    HB3  PHE   6           HB1      PHE   6  -4.688  17.083   5.689
   36    HD1  PHE   6           HD2      PHE   6  -7.225  14.603   4.543
   37    HD2  PHE   6           HD1      PHE   6  -5.610  18.521   4.141
   38    HE1  PHE   6           HE2      PHE   6  -9.062  15.201   3.020
   39    HE2  PHE   6           HE1      PHE   6  -7.448  19.126   2.623
   40    HZ   PHE   6           HZ       PHE   6  -9.175  17.465   2.059
   41    H    THR   7           HN       THR   7  -5.140  14.321   2.656
   42    HA   THR   7           HA       THR   7  -6.525  12.068   3.659
   43    HB   THR   7           HB       THR   7  -6.781  11.400   1.280
   44    HG1  THR   7           HG1      THR   7  -5.376  13.782   0.625
   45   HG21  THR   7          HG21      THR   7  -8.156  13.229   2.510
   46   HG22  THR   7          HG22      THR   7  -8.310  13.067   0.761
   47   HG23  THR   7          HG23      THR   7  -7.304  14.345   1.442
   48    H    SER   8           HN       SER   8  -3.193  12.494   3.020
   49    HA   SER   8           HA       SER   8  -2.224  10.229   1.918
   50    HB2  SER   8           HB2      SER   8  -0.255  10.425   3.413
   51    HB3  SER   8           HB1      SER   8  -0.755  11.979   2.751
   52    HG   SER   8           HG       SER   8  -0.608  11.179   5.332
   53    H    ASP   9           HN       ASP   9  -3.230  10.490   5.323
   54    HA   ASP   9           HA       ASP   9  -2.676   7.764   5.934
   55    HB2  ASP   9           HB2      ASP   9  -4.428   9.784   7.352
   56    HB3  ASP   9           HB1      ASP   9  -4.015   8.200   7.997
   57    H    PHE  10           HN       PHE  10  -5.627   9.538   5.094
   58    HA   PHE  10           HA       PHE  10  -7.437   7.402   5.361
   59    HB2  PHE  10           HB2      PHE  10  -8.100   9.787   5.197
   60    HB3  PHE  10           HB1      PHE  10  -7.615   9.792   3.506
   61    HD1  PHE  10           HD2      PHE  10  -9.622   7.422   5.584
   62    HD2  PHE  10           HD1      PHE  10  -9.461   9.941   2.157
   63    HE1  PHE  10           HE2      PHE  10 -11.880   6.687   4.942
   64    HE2  PHE  10           HE1      PHE  10 -11.719   9.212   1.511
   65    HZ   PHE  10           HZ       PHE  10 -12.931   7.582   2.903
   66    H    PH8  11           H        PH8  11  -5.466   6.072   4.296
   67    HA   PH8  11           HA       PH8  11  -6.527   4.954   1.904
   68    HZ   PH8  11           HZ       PH8  11  -6.400  -0.539  -0.643
   69    HB   PH8  11           HB2      PH8  11  -5.430   6.931   0.924
   70    HBA  PH8  11           HB1      PH8  11  -3.909   6.456   1.664
   71    HD1  PH8  11           HD1      PH8  11  -4.109   2.884  -1.740
   72    HD2  PH8  11           HD2      PH8  11  -7.787   3.368   0.350
   73    HE1  PH8  11           HE1      PH8  11  -4.409   0.442  -1.707
   74    HE2  PH8  11           HE2      PH8  11  -8.091   0.927   0.387
   75    HI   PH8  11           HI2      PH8  11  -3.907   5.867  -0.670
   76    HIA  PH8  11           HI1      PH8  11  -3.915   4.402   0.312
   77    HJ   PH8  11           HJ1      PH8  11  -5.687   5.100  -1.750
   78    HJA  PH8  11           HJ2      PH8  11  -6.608   5.236  -0.254
   79    HN1  NH2  12           H1       NH2  12  -3.592   5.310   3.877
   80    HN2  NH2  12           H2       NH2  12  -3.209   3.625   3.928
  Start of MODEL    2
    1    H1   HIS   1           HT1      HIS   1   4.926  19.796   7.359
    2    H2   HIS   1           HT2      HIS   1   4.723  19.271   8.954
    3    H3   HIS   1           HT3      HIS   1   3.408  19.905   8.101
    4    HA   HIS   1           HA       HIS   1   4.849  17.405   7.404
    5    HB2  HIS   1           HB2      HIS   1   3.387  17.614   9.573
    6    HB3  HIS   1           HB1      HIS   1   2.032  17.590   8.453
    7    HD1  HIS   1           HD1      HIS   1   5.185  15.455   8.672
    8    HD2  HIS   1           HD2      HIS   1   1.052  15.077   8.478
    9    HE1  HIS   1           HE1      HIS   1   4.738  12.983   8.632
   10    HE2  HIS   1           HE2      HIS   1   2.227  12.784   8.689
   11    H    KCY   2           H        KCY   2   2.377  16.240   6.426
   12    HA   KCY   2           HA       KCY   2   1.341  15.925   4.444
   13    HB   KCY   2           HB2      KCY   2   1.962  17.414   2.485
   14    HBA  KCY   2           HB1      KCY   2   3.116  18.189   3.555
   15    HG   KCY   2           HG1      KCY   2   4.249  16.053   3.892
   16    HGA  KCY   2           HG2      KCY   2   4.192  16.503   2.186
   17    H    GLU   3           HN       GLU   3   1.536  19.430   5.191
   18    HA   GLU   3           HA       GLU   3  -1.271  19.617   5.525
   19    HB2  GLU   3           HB2      GLU   3   0.215  21.167   6.667
   20    HB3  GLU   3           HB1      GLU   3   0.806  21.783   5.133
   21    HG2  GLU   3           HG2      GLU   3  -0.739  23.350   6.095
   22    HG3  GLU   3           HG1      GLU   3  -1.440  22.656   4.637
   23    H    GLY   4           HN       GLY   4  -2.515  19.109   3.848
   24    HA2  GLY   4           HA2      GLY   4  -3.545  20.420   1.923
   25    HA3  GLY   4           HA1      GLY   4  -1.929  20.341   1.230
   26    H    HCS   5           HN       HCS   5  -1.252  17.724   1.972
   27    HA   HCS   5           HA       HCS   5  -2.909  16.219   0.091
   28    HB2  HCS   5           HB2      HCS   5  -1.044  14.563   0.154
   29    HB3  HCS   5           HB1      HCS   5  -0.548  16.161  -0.379
   30    HG2  HCS   5           HG2      HCS   5   0.348  16.617   1.861
   31    HG3  HCS   5           HG1      HCS   5  -0.122  14.994   2.367
   32    H    PHE   6           HN       PHE   6  -4.224  16.659   2.450
   33    HA   PHE   6           HA       PHE   6  -3.912  14.815   4.501
   34    HB2  PHE   6           HB2      PHE   6  -5.457  16.780   4.527
   35    HB3  PHE   6           HB1      PHE   6  -6.548  15.888   3.472
   36    HD1  PHE   6           HD2      PHE   6  -4.624  14.943   6.531
   37    HD2  PHE   6           HD1      PHE   6  -8.424  15.263   4.643
   38    HE1  PHE   6           HE2      PHE   6  -5.687  13.932   8.506
   39    HE2  PHE   6           HE1      PHE   6  -9.493  14.254   6.615
   40    HZ   PHE   6           HZ       PHE   6  -8.125  13.586   8.549
   41    H    THR   7           HN       THR   7  -5.552  14.461   1.393
   42    HA   THR   7           HA       THR   7  -6.876  12.051   1.870
   43    HB   THR   7           HB       THR   7  -7.392  13.356  -0.099
   44    HG1  THR   7           HG1      THR   7  -6.277  10.906  -1.019
   45   HG21  THR   7          HG21      THR   7  -5.926  13.617  -1.968
   46   HG22  THR   7          HG22      THR   7  -4.724  12.543  -1.254
   47   HG23  THR   7          HG23      THR   7  -5.035  14.123  -0.534
   48    H    SER   8           HN       SER   8  -3.558  12.611   0.690
   49    HA   SER   8           HA       SER   8  -2.944   9.926   0.131
   50    HB2  SER   8           HB2      SER   8  -0.595  10.588   0.213
   51    HB3  SER   8           HB1      SER   8  -1.539  11.817  -0.628
   52    HG   SER   8           HG       SER   8  -0.154  11.966   1.747
   53    H    ASP   9           HN       ASP   9  -2.786  11.777   3.124
   54    HA   ASP   9           HA       ASP   9  -1.616   9.546   4.573
   55    HB2  ASP   9           HB2      ASP   9  -2.515  12.270   5.540
   56    HB3  ASP   9           HB1      ASP   9  -1.645  11.084   6.504
   57    H    PHE  10           HN       PHE  10  -4.265   9.102   3.428
   58    HA   PHE  10           HA       PHE  10  -6.290   9.391   5.361
   59    HB2  PHE  10           HB2      PHE  10  -7.610   7.895   4.041
   60    HB3  PHE  10           HB1      PHE  10  -6.674   8.887   2.935
   61    HD1  PHE  10           HD1      PHE  10  -6.889   5.531   4.478
   62    HD2  PHE  10           HD2      PHE  10  -5.213   7.903   1.367
   63    HE1  PHE  10           HE1      PHE  10  -6.077   3.493   3.365
   64    HE2  PHE  10           HE2      PHE  10  -4.400   5.870   0.251
   65    HZ   PHE  10           HZ       PHE  10  -4.833   3.661   1.248
   66    H    PH8  11           H        PH8  11  -3.880   6.874   4.844
   67    HA   PH8  11           HA       PH8  11  -4.875   5.484   7.244
   68    HZ   PH8  11           HZ       PH8  11  -9.497   1.703   4.478
   69    HB   PH8  11           HB2      PH8  11  -4.824   4.194   5.078
   70    HBA  PH8  11           HB1      PH8  11  -3.074   4.343   5.102
   71    HD1  PH8  11           HD1      PH8  11  -5.326   1.224   5.214
   72    HD2  PH8  11           HD2      PH8  11  -7.661   3.714   7.758
   73    HE1  PH8  11           HE1      PH8  11  -7.325   0.714   3.875
   74    HE2  PH8  11           HE2      PH8  11  -9.663   3.204   6.423
   75    HI   PH8  11           HI2      PH8  11  -3.719   2.182   5.935
   76    HIA  PH8  11           HI1      PH8  11  -3.029   3.133   7.250
   77    HJ   PH8  11           HJ1      PH8  11  -5.333   3.715   7.970
   78    HJA  PH8  11           HJ2      PH8  11  -4.966   1.995   8.077
   79    HN1  NH2  12           H1       NH2  12  -3.180   7.848   7.279
   80    HN2  NH2  12           H2       NH2  12  -1.690   7.383   8.017
  Start of MODEL    3
    1    H1   HIS   1           HT1      HIS   1   4.406  19.442   8.162
    2    H2   HIS   1           HT2      HIS   1   5.091  18.115   7.368
    3    H3   HIS   1           HT3      HIS   1   4.778  18.037   9.027
    4    HA   HIS   1           HA       HIS   1   3.066  16.809   8.052
    5    HB2  HIS   1           HB2      HIS   1   2.189  19.637   8.666
    6    HB3  HIS   1           HB1      HIS   1   1.057  18.312   8.435
    7    HD1  HIS   1           HD1      HIS   1   0.661  19.390  11.043
    8    HD2  HIS   1           HD2      HIS   1   3.812  16.764  10.377
    9    HE1  HIS   1           HE1      HIS   1   1.258  18.469  13.304
   10    HE2  HIS   1           HE2      HIS   1   3.114  16.823  12.865
   11    H    KCY   2           H        KCY   2   1.832  16.259   6.318
   12    HA   KCY   2           HA       KCY   2   1.267  16.084   4.130
   13    HB   KCY   2           HB2      KCY   2   3.012  18.499   3.631
   14    HBA  KCY   2           HB1      KCY   2   3.605  16.846   3.691
   15    HG   KCY   2           HG1      KCY   2   3.273  17.670   1.398
   16    HGA  KCY   2           HG2      KCY   2   1.555  17.871   1.739
   17    H    GLU   3           HN       GLU   3   1.394  19.554   5.029
   18    HA   GLU   3           HA       GLU   3  -1.404  19.896   4.889
   19    HB2  GLU   3           HB2      GLU   3   0.080  21.370   6.198
   20    HB3  GLU   3           HB1      GLU   3   0.775  21.991   4.708
   21    HG2  GLU   3           HG2      GLU   3  -1.436  22.877   4.079
   22    HG3  GLU   3           HG1      GLU   3  -2.080  22.307   5.618
   23    H    GLY   4           HN       GLY   4  -2.370  19.361   3.012
   24    HA2  GLY   4           HA2      GLY   4  -2.879  20.929   0.948
   25    HA3  GLY   4           HA1      GLY   4  -1.291  20.339   0.475
   26    H    HCS   5           HN       HCS   5  -1.517  17.718   1.482
   27    HA   HCS   5           HA       HCS   5  -3.709  16.589  -0.118
   28    HB2  HCS   5           HB2      HCS   5  -1.985  14.689  -0.610
   29    HB3  HCS   5           HB1      HCS   5  -1.960  16.162  -1.563
   30    HG2  HCS   5           HG2      HCS   5   0.283  15.389  -0.927
   31    HG3  HCS   5           HG1      HCS   5  -0.081  17.002  -0.315
   32    H    PHE   6           HN       PHE   6  -4.277  16.875   2.365
   33    HA   PHE   6           HA       PHE   6  -3.399  15.139   4.323
   34    HB2  PHE   6           HB2      PHE   6  -6.298  15.919   4.005
   35    HB3  PHE   6           HB1      PHE   6  -5.444  15.538   5.491
   36    HD1  PHE   6           HD1      PHE   6  -5.959  18.069   2.884
   37    HD2  PHE   6           HD2      PHE   6  -4.091  17.185   6.608
   38    HE1  PHE   6           HE1      PHE   6  -5.479  20.457   3.206
   39    HE2  PHE   6           HE2      PHE   6  -3.610  19.577   6.934
   40    HZ   PHE   6           HZ       PHE   6  -4.305  21.215   5.232
   41    H    THR   7           HN       THR   7  -5.727  14.523   1.738
   42    HA   THR   7           HA       THR   7  -6.844  12.153   2.579
   43    HB   THR   7           HB       THR   7  -7.616  13.308   0.574
   44    HG1  THR   7           HG1      THR   7  -8.204  11.156   0.680
   45   HG21  THR   7          HG21      THR   7  -5.401  13.927  -0.344
   46   HG22  THR   7          HG22      THR   7  -6.437  13.151  -1.542
   47   HG23  THR   7          HG23      THR   7  -5.135  12.238  -0.781
   48    H    SER   8           HN       SER   8  -3.639  12.640   1.208
   49    HA   SER   8           HA       SER   8  -2.978  10.074   0.449
   50    HB2  SER   8           HB2      SER   8  -0.651  10.694   0.755
   51    HB3  SER   8           HB1      SER   8  -1.544  12.057   0.086
   52    HG   SER   8           HG       SER   8  -1.469  13.071   2.032
   53    H    ASP   9           HN       ASP   9  -2.916  11.433   3.737
   54    HA   ASP   9           HA       ASP   9  -1.810   8.981   4.814
   55    HB2  ASP   9           HB2      ASP   9  -1.207  11.228   5.723
   56    HB3  ASP   9           HB1      ASP   9  -2.856  11.383   6.324
   57    H    PHE  10           HN       PHE  10  -4.487   8.818   3.520
   58    HA   PHE  10           HA       PHE  10  -6.484   8.556   5.509
   59    HB2  PHE  10           HB2      PHE  10  -6.218   7.827   2.657
   60    HB3  PHE  10           HB1      PHE  10  -7.340   6.837   3.585
   61    HD1  PHE  10           HD2      PHE  10  -6.668  10.434   4.165
   62    HD2  PHE  10           HD1      PHE  10  -9.360   7.528   2.608
   63    HE1  PHE  10           HE2      PHE  10  -8.404  12.163   3.945
   64    HE2  PHE  10           HE1      PHE  10 -11.097   9.252   2.387
   65    HZ   PHE  10           HZ       PHE  10 -10.622  11.572   3.055
   66    H    PH8  11           H        PH8  11  -4.012   6.427   4.282
   67    HA   PH8  11           HA       PH8  11  -4.945   3.983   5.288
   68    HZ   PH8  11           HZ       PH8  11   0.131  -2.755   4.764
   69    HB   PH8  11           HB2      PH8  11  -3.090   4.179   3.688
   70    HBA  PH8  11           HB1      PH8  11  -2.090   4.917   4.931
   71    HD1  PH8  11           HD1      PH8  11  -0.465   0.778   2.456
   72    HD2  PH8  11           HD2      PH8  11  -0.975   0.888   6.681
   73    HE1  PH8  11           HE1      PH8  11   0.102  -1.612   2.584
   74    HE2  PH8  11           HE2      PH8  11  -0.408  -1.502   6.814
   75    HI   PH8  11           HI2      PH8  11  -2.242   2.833   6.244
   76    HIA  PH8  11           HI1      PH8  11  -3.160   2.104   4.924
   77    HJ   PH8  11           HJ1      PH8  11  -0.298   3.020   4.926
   78    HJA  PH8  11           HJ2      PH8  11  -1.186   2.725   3.433
   79    HN1  NH2  12           H1       NH2  12  -3.203   6.610   6.854
   80    HN2  NH2  12           H2       NH2  12  -3.205   5.921   8.439
  Start of MODEL    4
    1    H1   HIS   1           HT1      HIS   1   6.666  19.518   6.614
    2    H2   HIS   1           HT2      HIS   1   5.683  20.242   5.443
    3    H3   HIS   1           HT3      HIS   1   6.195  18.643   5.246
    4    HA   HIS   1           HA       HIS   1   4.986  18.160   7.412
    5    HB2  HIS   1           HB2      HIS   1   3.829  20.844   6.629
    6    HB3  HIS   1           HB1      HIS   1   3.059  19.746   7.767
    7    HD1  HIS   1           HD1      HIS   1   3.552  22.254   9.058
    8    HD2  HIS   1           HD2      HIS   1   6.634  19.491   8.682
    9    HE1  HIS   1           HE1      HIS   1   5.233  22.878  10.819
   10    HE2  HIS   1           HE2      HIS   1   7.114  21.226  10.538
   11    H    KCY   2           H        KCY   2   3.361  16.743   7.045
   12    HA   KCY   2           HA       KCY   2   1.826  15.478   5.937
   13    HB   KCY   2           HB2      KCY   2   2.938  16.620   3.378
   14    HBA  KCY   2           HB1      KCY   2   3.818  15.430   4.326
   15    HG   KCY   2           HG1      KCY   2   1.032  14.958   3.306
   16    HGA  KCY   2           HG2      KCY   2   2.171  13.778   3.954
   17    H    GLU   3           HN       GLU   3   1.147  18.222   6.709
   18    HA   GLU   3           HA       GLU   3  -1.435  18.430   5.858
   19    HB2  GLU   3           HB2      GLU   3  -1.340  20.818   6.538
   20    HB3  GLU   3           HB1      GLU   3  -0.627  19.729   7.719
   21    HG2  GLU   3           HG2      GLU   3   1.613  20.300   6.768
   22    HG3  GLU   3           HG1      GLU   3   0.814  21.524   5.785
   23    H    GLY   4           HN       GLY   4  -1.984  18.255   3.787
   24    HA2  GLY   4           HA2      GLY   4  -2.200  20.298   2.029
   25    HA3  GLY   4           HA1      GLY   4  -0.590  19.684   1.687
   26    H    HCS   5           HN       HCS   5  -1.396  16.913   2.343
   27    HA   HCS   5           HA       HCS   5  -3.013  16.310  -0.044
   28    HB2  HCS   5           HB2      HCS   5  -1.663  14.211  -0.224
   29    HB3  HCS   5           HB1      HCS   5  -0.721  15.675  -0.474
   30    HG2  HCS   5           HG2      HCS   5   0.135  15.533   1.797
   31    HG3  HCS   5           HG1      HCS   5  -0.835  14.089   2.085
   32    H    PHE   6           HN       PHE   6  -4.569  16.655   1.918
   33    HA   PHE   6           HA       PHE   6  -4.867  14.916   3.997
   34    HB2  PHE   6           HB2      PHE   6  -7.254  15.448   3.961
   35    HB3  PHE   6           HB1      PHE   6  -6.267  16.875   3.719
   36    HD1  PHE   6           HD2      PHE   6  -8.086  14.281   1.732
   37    HD2  PHE   6           HD1      PHE   6  -6.844  18.342   2.056
   38    HE1  PHE   6           HE2      PHE   6  -9.370  14.832  -0.292
   39    HE2  PHE   6           HE1      PHE   6  -8.131  18.900   0.036
   40    HZ   PHE   6           HZ       PHE   6  -9.395  17.144  -1.142
   41    H    THR   7           HN       THR   7  -5.628  14.267   0.615
   42    HA   THR   7           HA       THR   7  -7.150  11.922   0.986
   43    HB   THR   7           HB       THR   7  -5.320  12.611  -1.330
   44    HG1  THR   7           HG1      THR   7  -6.813  14.136  -1.496
   45   HG21  THR   7          HG21      THR   7  -7.255  11.139  -2.445
   46   HG22  THR   7          HG22      THR   7  -7.249  10.406  -0.840
   47   HG23  THR   7          HG23      THR   7  -5.774  10.427  -1.805
   48    H    SER   8           HN       SER   8  -3.674  12.425   0.501
   49    HA   SER   8           HA       SER   8  -2.861   9.745   0.542
   50    HB2  SER   8           HB2      SER   8  -1.401  11.566  -0.212
   51    HB3  SER   8           HB1      SER   8  -1.332  12.205   1.429
   52    HG   SER   8           HG       SER   8   0.017  10.660   1.990
   53    H    ASP   9           HN       ASP   9  -3.756  11.896   3.141
   54    HA   ASP   9           HA       ASP   9  -2.511  10.946   5.359
   55    HB2  ASP   9           HB2      ASP   9  -4.276  12.748   5.249
   56    HB3  ASP   9           HB1      ASP   9  -5.486  11.473   5.258
   57    H    PHE  10           HN       PHE  10  -5.192   9.373   3.646
   58    HA   PHE  10           HA       PHE  10  -5.776   7.350   5.469
   59    HB2  PHE  10           HB2      PHE  10  -7.105   7.802   3.432
   60    HB3  PHE  10           HB1      PHE  10  -5.796   7.171   2.442
   61    HD1  PHE  10           HD1      PHE  10  -7.155   5.788   5.620
   62    HD2  PHE  10           HD2      PHE  10  -6.748   5.327   1.406
   63    HE1  PHE  10           HE1      PHE  10  -8.130   3.534   5.773
   64    HE2  PHE  10           HE2      PHE  10  -7.721   3.074   1.555
   65    HZ   PHE  10           HZ       PHE  10  -8.414   2.174   3.739
   66    H    PH8  11           H        PH8  11  -3.160   7.608   5.847
   67    HA   PH8  11           HA       PH8  11  -2.117   4.976   5.194
   68    HZ   PH8  11           HZ       PH8  11   3.624   2.909   0.479
   69    HB   PH8  11           HB2      PH8  11  -0.811   7.548   4.343
   70    HBA  PH8  11           HB1      PH8  11   0.149   6.114   4.661
   71    HD1  PH8  11           HD1      PH8  11   1.603   4.733   3.760
   72    HD2  PH8  11           HD2      PH8  11  -0.628   3.232   0.456
   73    HE1  PH8  11           HE1      PH8  11   3.693   4.020   2.677
   74    HE2  PH8  11           HE2      PH8  11   1.460   2.516  -0.632
   75    HI   PH8  11           HI2      PH8  11  -2.103   6.244   2.669
   76    HIA  PH8  11           HI1      PH8  11  -0.397   6.450   2.272
   77    HJ   PH8  11           HJ1      PH8  11  -1.762   4.070   2.272
   78    HJA  PH8  11           HJ2      PH8  11  -0.957   4.047   3.838
   79    HN1  NH2  12           H1       NH2  12  -1.202   8.089   6.684
   80    HN2  NH2  12           H2       NH2  12  -0.604   7.403   8.152
  Start of MODEL    5
    1    H1   HIS   1           HT1      HIS   1   6.230  17.685   2.897
    2    H2   HIS   1           HT2      HIS   1   6.017  16.374   3.943
    3    H3   HIS   1           HT3      HIS   1   7.176  17.553   4.294
    4    HA   HIS   1           HA       HIS   1   5.334  17.950   5.709
    5    HB2  HIS   1           HB2      HIS   1   5.364  19.863   3.360
    6    HB3  HIS   1           HB1      HIS   1   4.682  20.222   4.942
    7    HD1  HIS   1           HD1      HIS   1   6.679  19.700   6.938
    8    HD2  HIS   1           HD2      HIS   1   7.819  20.937   3.138
    9    HE1  HIS   1           HE1      HIS   1   8.992  20.649   7.206
   10    HE2  HIS   1           HE2      HIS   1   9.700  21.298   4.876
   11    H    KCY   2           H        KCY   2   3.243  17.606   6.154
   12    HA   KCY   2           HA       KCY   2   1.137  16.791   5.929
   13    HB   KCY   2           HB2      KCY   2   1.837  16.387   3.018
   14    HBA  KCY   2           HB1      KCY   2   1.995  15.189   4.292
   15    HG   KCY   2           HG1      KCY   2   0.001  14.915   2.822
   16    HGA  KCY   2           HG2      KCY   2  -0.617  16.430   3.474
   17    H    GLU   3           HN       GLU   3   2.049  18.959   3.237
   18    HA   GLU   3           HA       GLU   3   0.346  21.016   4.004
   19    HB2  GLU   3           HB2      GLU   3   1.384  20.379   1.236
   20    HB3  GLU   3           HB1      GLU   3   0.681  21.915   1.724
   21    HG2  GLU   3           HG2      GLU   3   2.485  22.248   3.325
   22    HG3  GLU   3           HG1      GLU   3   3.181  20.694   2.877
   23    H    GLY   4           HN       GLY   4  -1.767  20.667   4.348
   24    HA2  GLY   4           HA2      GLY   4  -3.983  20.664   3.581
   25    HA3  GLY   4           HA1      GLY   4  -3.429  20.038   2.038
   26    H    HCS   5           HN       HCS   5  -1.905  17.836   3.291
   27    HA   HCS   5           HA       HCS   5  -2.219  15.635   3.741
   28    HB2  HCS   5           HB2      HCS   5  -4.492  16.519   5.516
   29    HB3  HCS   5           HB1      HCS   5  -3.522  15.063   5.669
   30    HG2  HCS   5           HG2      HCS   5  -2.395  17.832   5.966
   31    HG3  HCS   5           HG1      HCS   5  -3.036  16.897   7.312
   32    H    PHE   6           HN       PHE   6  -3.340  16.335   1.377
   33    HA   PHE   6           HA       PHE   6  -6.041  15.813   0.984
   34    HB2  PHE   6           HB2      PHE   6  -4.563  16.722  -0.763
   35    HB3  PHE   6           HB1      PHE   6  -3.743  15.170  -0.880
   36    HD1  PHE   6           HD1      PHE   6  -7.344  16.161  -0.766
   37    HD2  PHE   6           HD2      PHE   6  -4.236  14.161  -2.879
   38    HE1  PHE   6           HE1      PHE   6  -8.970  15.433  -2.462
   39    HE2  PHE   6           HE2      PHE   6  -5.857  13.432  -4.579
   40    HZ   PHE   6           HZ       PHE   6  -8.227  14.067  -4.372
   41    H    THR   7           HN       THR   7  -3.305  13.532   0.923
   42    HA   THR   7           HA       THR   7  -5.144  11.282   0.718
   43    HB   THR   7           HB       THR   7  -3.113   9.890   0.510
   44    HG1  THR   7           HG1      THR   7  -1.210  10.694   0.978
   45   HG21  THR   7          HG21      THR   7  -2.418  10.694  -1.676
   46   HG22  THR   7          HG22      THR   7  -3.090  12.287  -1.328
   47   HG23  THR   7          HG23      THR   7  -4.160  10.894  -1.487
   48    H    SER   8           HN       SER   8  -5.450  12.633   3.147
   49    HA   SER   8           HA       SER   8  -3.951  11.816   5.313
   50    HB2  SER   8           HB2      SER   8  -6.922  12.303   5.096
   51    HB3  SER   8           HB1      SER   8  -6.117  11.989   6.632
   52    HG   SER   8           HG       SER   8  -6.004  14.225   4.980
   53    H    ASP   9           HN       ASP   9  -6.614  10.072   3.746
   54    HA   ASP   9           HA       ASP   9  -6.733   7.902   5.524
   55    HB2  ASP   9           HB2      ASP   9  -7.403   7.995   2.575
   56    HB3  ASP   9           HB1      ASP   9  -7.861   6.697   3.673
   57    H    PHE  10           HN       PHE  10  -4.827   8.396   2.573
   58    HA   PHE  10           HA       PHE  10  -3.691   5.816   2.462
   59    HB2  PHE  10           HB2      PHE  10  -3.689   7.463   0.585
   60    HB3  PHE  10           HB1      PHE  10  -2.496   8.414   1.461
   61    HD1  PHE  10           HD1      PHE  10  -2.787   4.744   0.847
   62    HD2  PHE  10           HD2      PHE  10  -0.504   8.298   0.323
   63    HE1  PHE  10           HE1      PHE  10  -0.983   3.429  -0.186
   64    HE2  PHE  10           HE2      PHE  10   1.303   6.989  -0.711
   65    HZ   PHE  10           HZ       PHE  10   1.066   4.551  -0.966
   66    H    PH8  11           H        PH8  11  -3.655   6.729   5.137
   67    HA   PH8  11           HA       PH8  11  -0.851   6.319   5.757
   68    HZ   PH8  11           HZ       PH8  11   2.612  13.215   2.353
   69    HB   PH8  11           HB2      PH8  11  -2.333   8.762   6.755
   70    HBA  PH8  11           HB1      PH8  11  -0.748   8.244   7.310
   71    HD1  PH8  11           HD1      PH8  11  -1.026  11.176   3.235
   72    HD2  PH8  11           HD2      PH8  11   2.001  11.504   6.209
   73    HE1  PH8  11           HE1      PH8  11   0.388  12.424   1.654
   74    HE2  PH8  11           HE2      PH8  11   3.418  12.753   4.634
   75    HI   PH8  11           HI2      PH8  11   0.156   8.587   5.069
   76    HIA  PH8  11           HI1      PH8  11  -1.437   9.096   4.504
   77    HJ   PH8  11           HJ1      PH8  11   0.034  10.460   6.746
   78    HJA  PH8  11           HJ2      PH8  11  -1.407  11.022   5.899
   79    HN1  NH2  12           H1       NH2  12  -3.486   4.940   6.121
   80    HN2  NH2  12           H2       NH2  12  -3.594   4.628   7.816
  Start of MODEL    6
    1    H1   HIS   1           HT1      HIS   1   5.670  17.099   8.059
    2    H2   HIS   1           HT2      HIS   1   4.737  16.249   6.935
    3    H3   HIS   1           HT3      HIS   1   4.000  16.953   8.283
    4    HA   HIS   1           HA       HIS   1   4.085  19.057   7.461
    5    HB2  HIS   1           HB2      HIS   1   5.751  19.789   5.806
    6    HB3  HIS   1           HB1      HIS   1   6.523  19.032   7.193
    7    HD1  HIS   1           HD1      HIS   1   8.414  19.017   5.092
    8    HD2  HIS   1           HD2      HIS   1   5.374  16.184   5.070
    9    HE1  HIS   1           HE1      HIS   1   9.227  17.167   3.596
   10    HE2  HIS   1           HE2      HIS   1   7.404  15.432   3.658
   11    H    KCY   2           H        KCY   2   2.465  16.866   6.687
   12    HA   KCY   2           HA       KCY   2   1.025  16.097   5.119
   13    HB   KCY   2           HB2      KCY   2   3.274  16.276   3.636
   14    HBA  KCY   2           HB1      KCY   2   1.731  15.725   3.012
   15    HG   KCY   2           HG1      KCY   2   2.896  18.492   2.742
   16    HGA  KCY   2           HG2      KCY   2   1.282  18.028   2.212
   17    H    GLU   3           HN       GLU   3   2.030  19.452   4.362
   18    HA   GLU   3           HA       GLU   3  -0.504  20.513   4.990
   19    HB2  GLU   3           HB2      GLU   3   1.672  21.708   3.260
   20    HB3  GLU   3           HB1      GLU   3   0.316  22.587   3.950
   21    HG2  GLU   3           HG2      GLU   3   1.134  22.113   6.193
   22    HG3  GLU   3           HG1      GLU   3   2.481  21.200   5.516
   23    H    GLY   4           HN       GLY   4  -2.273  19.850   3.918
   24    HA2  GLY   4           HA2      GLY   4  -3.748  20.163   2.082
   25    HA3  GLY   4           HA1      GLY   4  -2.359  20.316   1.021
   26    H    HCS   5           HN       HCS   5  -1.316  17.784   2.554
   27    HA   HCS   5           HA       HCS   5  -2.574  15.891   0.722
   28    HB2  HCS   5           HB2      HCS   5  -0.100  15.650   2.445
   29    HB3  HCS   5           HB1      HCS   5  -0.697  14.391   1.374
   30    HG2  HCS   5           HG2      HCS   5  -0.305  15.785  -0.555
   31    HG3  HCS   5           HG1      HCS   5   0.175  17.132   0.481
   32    H    PHE   6           HN       PHE   6  -4.256  16.654   2.724
   33    HA   PHE   6           HA       PHE   6  -4.184  15.102   5.059
   34    HB2  PHE   6           HB2      PHE   6  -6.512  15.743   5.340
   35    HB3  PHE   6           HB1      PHE   6  -5.567  17.117   4.804
   36    HD1  PHE   6           HD1      PHE   6  -7.782  14.423   3.486
   37    HD2  PHE   6           HD2      PHE   6  -6.299  18.386   3.020
   38    HE1  PHE   6           HE1      PHE   6  -9.355  14.790   1.632
   39    HE2  PHE   6           HE2      PHE   6  -7.873  18.759   1.166
   40    HZ   PHE   6           HZ       PHE   6  -9.403  16.960   0.470
   41    H    THR   7           HN       THR   7  -5.335  14.398   1.831
   42    HA   THR   7           HA       THR   7  -6.961  12.186   2.323
   43    HB   THR   7           HB       THR   7  -5.166  12.660  -0.069
   44    HG1  THR   7           HG1      THR   7  -6.530  14.329  -0.142
   45   HG21  THR   7          HG21      THR   7  -7.286  10.662   0.531
   46   HG22  THR   7          HG22      THR   7  -5.829  10.506  -0.450
   47   HG23  THR   7          HG23      THR   7  -7.239  11.346  -1.094
   48    H    SER   8           HN       SER   8  -3.461  12.455   2.184
   49    HA   SER   8           HA       SER   8  -2.524   9.954   1.785
   50    HB2  SER   8           HB2      SER   8  -1.608  11.882   3.927
   51    HB3  SER   8           HB1      SER   8  -0.681  10.494   3.363
   52    HG   SER   8           HG       SER   8  -0.093  12.456   2.312
   53    H    ASP   9           HN       ASP   9  -4.286  10.992   4.636
   54    HA   ASP   9           HA       ASP   9  -3.667   9.096   6.515
   55    HB2  ASP   9           HB2      ASP   9  -5.266  11.034   6.750
   56    HB3  ASP   9           HB1      ASP   9  -6.481  10.047   5.952
   57    H    PHE  10           HN       PHE  10  -5.392   8.559   3.523
   58    HA   PHE  10           HA       PHE  10  -6.906   6.328   4.094
   59    HB2  PHE  10           HB2      PHE  10  -6.783   5.757   1.736
   60    HB3  PHE  10           HB1      PHE  10  -6.947   7.496   1.924
   61    HD1  PHE  10           HD2      PHE  10  -4.285   4.902   1.514
   62    HD2  PHE  10           HD1      PHE  10  -5.600   8.856   0.652
   63    HE1  PHE  10           HE2      PHE  10  -2.328   5.234   0.064
   64    HE2  PHE  10           HE1      PHE  10  -3.648   9.192  -0.804
   65    HZ   PHE  10           HZ       PHE  10  -2.006   7.381  -1.097
   66    H    PH8  11           H        PH8  11  -3.416   6.510   3.696
   67    HA   PH8  11           HA       PH8  11  -2.876   3.784   3.316
   68    HZ   PH8  11           HZ       PH8  11   2.228   9.342   6.338
   69    HB   PH8  11           HB2      PH8  11  -1.184   5.871   4.703
   70    HBA  PH8  11           HB1      PH8  11  -0.612   4.292   4.179
   71    HD1  PH8  11           HD1      PH8  11   2.043   5.451   4.609
   72    HD2  PH8  11           HD2      PH8  11   0.008   8.697   2.757
   73    HE1  PH8  11           HE1      PH8  11   2.845   6.959   6.380
   74    HE2  PH8  11           HE2      PH8  11   0.808  10.211   4.524
   75    HI   PH8  11           HI2      PH8  11  -1.209   4.919   1.849
   76    HIA  PH8  11           HI1      PH8  11  -1.590   6.539   2.434
   77    HJ   PH8  11           HJ1      PH8  11   0.632   6.544   1.531
   78    HJA  PH8  11           HJ2      PH8  11   1.083   5.152   2.511
   79    HN1  NH2  12           H1       NH2  12  -3.130   5.665   6.315
   80    HN2  NH2  12           H2       NH2  12  -3.246   4.299   7.365
  Start of MODEL    7
    1    H1   HIS   1           HT1      HIS   1   5.248  23.134   6.984
    2    H2   HIS   1           HT2      HIS   1   5.492  21.461   7.045
    3    H3   HIS   1           HT3      HIS   1   3.926  22.082   6.887
    4    HA   HIS   1           HA       HIS   1   4.717  23.137   4.746
    5    HB2  HIS   1           HB2      HIS   1   7.110  22.799   5.242
    6    HB3  HIS   1           HB1      HIS   1   6.881  21.056   5.147
    7    HD1  HIS   1           HD1      HIS   1   6.055  23.964   2.814
    8    HD2  HIS   1           HD2      HIS   1   7.748  20.169   2.757
    9    HE1  HIS   1           HE1      HIS   1   6.697  23.550   0.417
   10    HE2  HIS   1           HE2      HIS   1   7.776  21.272   0.418
   11    H    KCY   2           H        KCY   2   4.532  19.868   6.069
   12    HA   KCY   2           HA       KCY   2   3.301  18.049   5.493
   13    HB   KCY   2           HB2      KCY   2   4.014  18.959   2.700
   14    HBA  KCY   2           HB1      KCY   2   4.998  17.933   3.728
   15    HG   KCY   2           HG1      KCY   2   3.987  16.490   2.200
   16    HGA  KCY   2           HG2      KCY   2   2.417  17.277   2.355
   17    H    GLU   3           HN       GLU   3   2.018  20.826   5.573
   18    HA   GLU   3           HA       GLU   3  -0.603  20.236   5.507
   19    HB2  GLU   3           HB2      GLU   3   0.627  22.853   4.622
   20    HB3  GLU   3           HB1      GLU   3  -1.060  22.639   5.064
   21    HG2  GLU   3           HG2      GLU   3  -0.413  22.034   7.324
   22    HG3  GLU   3           HG1      GLU   3   1.290  22.182   6.890
   23    H    GLY   4           HN       GLY   4  -1.547  19.050   4.005
   24    HA2  GLY   4           HA2      GLY   4  -2.698  19.929   1.743
   25    HA3  GLY   4           HA1      GLY   4  -1.087  19.520   1.179
   26    H    HCS   5           HN       HCS   5  -0.860  17.278   3.100
   27    HA   HCS   5           HA       HCS   5  -2.000  15.246   1.444
   28    HB2  HCS   5           HB2      HCS   5  -0.488  15.081   4.060
   29    HB3  HCS   5           HB1      HCS   5  -0.938  13.691   3.080
   30    HG2  HCS   5           HG2      HCS   5   0.467  14.394   1.293
   31    HG3  HCS   5           HG1      HCS   5   0.771  15.950   2.067
   32    H    PHE   6           HN       PHE   6  -4.223  16.328   1.984
   33    HA   PHE   6           HA       PHE   6  -5.543  15.908   4.398
   34    HB2  PHE   6           HB2      PHE   6  -6.437  17.317   2.614
   35    HB3  PHE   6           HB1      PHE   6  -6.667  15.902   1.595
   36    HD1  PHE   6           HD1      PHE   6  -7.828  17.651   4.613
   37    HD2  PHE   6           HD2      PHE   6  -8.557  14.467   1.884
   38    HE1  PHE   6           HE1      PHE   6 -10.075  17.350   5.569
   39    HE2  PHE   6           HE2      PHE   6 -10.807  14.163   2.832
   40    HZ   PHE   6           HZ       PHE   6 -11.569  15.607   4.677
   41    H    THR   7           HN       THR   7  -5.528  13.835   1.490
   42    HA   THR   7           HA       THR   7  -6.881  11.708   2.931
   43    HB   THR   7           HB       THR   7  -6.719  10.464   0.776
   44    HG1  THR   7           HG1      THR   7  -5.989  11.726  -1.055
   45   HG21  THR   7          HG21      THR   7  -8.707  11.750   1.174
   46   HG22  THR   7          HG22      THR   7  -8.228  11.995  -0.507
   47   HG23  THR   7          HG23      THR   7  -7.895  13.240   0.695
   48    H    SER   8           HN       SER   8  -4.293  12.375   3.994
   49    HA   SER   8           HA       SER   8  -2.267  10.655   3.065
   50    HB2  SER   8           HB2      SER   8  -1.894  12.589   4.607
   51    HB3  SER   8           HB1      SER   8  -2.640  11.650   5.900
   52    HG   SER   8           HG       SER   8  -0.873  10.517   6.091
   53    H    ASP   9           HN       ASP   9  -4.819  10.223   5.490
   54    HA   ASP   9           HA       ASP   9  -3.943   7.497   6.018
   55    HB2  ASP   9           HB2      ASP   9  -6.182   9.161   7.177
   56    HB3  ASP   9           HB1      ASP   9  -5.905   7.478   7.609
   57    H    PHE  10           HN       PHE  10  -4.940   8.187   3.335
   58    HA   PHE  10           HA       PHE  10  -7.569   7.156   3.015
   59    HB2  PHE  10           HB2      PHE  10  -7.215   7.333   0.700
   60    HB3  PHE  10           HB1      PHE  10  -6.215   8.612   1.370
   61    HD1  PHE  10           HD2      PHE  10  -3.710   8.163   1.622
   62    HD2  PHE  10           HD1      PHE  10  -6.312   5.674  -0.646
   63    HE1  PHE  10           HE2      PHE  10  -1.773   7.231   0.429
   64    HE2  PHE  10           HE1      PHE  10  -4.379   4.734  -1.839
   65    HZ   PHE  10           HZ       PHE  10  -2.106   5.514  -1.304
   66    H    PH8  11           H        PH8  11  -4.343   5.763   2.928
   67    HA   PH8  11           HA       PH8  11  -5.321   3.136   2.226
   68    HZ   PH8  11           HZ       PH8  11   2.354   6.761   6.325
   69    HB   PH8  11           HB2      PH8  11  -2.870   2.510   2.552
   70    HBA  PH8  11           HB1      PH8  11  -3.245   3.624   1.250
   71    HD1  PH8  11           HD1      PH8  11   0.523   3.689   4.006
   72    HD2  PH8  11           HD2      PH8  11  -1.892   6.578   5.992
   73    HE1  PH8  11           HE1      PH8  11   2.549   4.769   4.890
   74    HE2  PH8  11           HE2      PH8  11   0.131   7.663   6.879
   75    HI   PH8  11           HI2      PH8  11  -1.232   4.293   2.432
   76    HIA  PH8  11           HI1      PH8  11  -2.500   5.502   2.619
   77    HJ   PH8  11           HJ1      PH8  11  -2.033   3.357   4.670
   78    HJA  PH8  11           HJ2      PH8  11  -2.919   4.870   4.848
   79    HN1  NH2  12           H1       NH2  12  -5.936   4.562   4.912
   80    HN2  NH2  12           H2       NH2  12  -5.588   3.337   6.078
  Start of MODEL    8
    1    H1   HIS   1           HT1      HIS   1   6.382  21.343   5.282
    2    H2   HIS   1           HT2      HIS   1   5.555  22.134   6.528
    3    H3   HIS   1           HT3      HIS   1   6.567  23.012   5.498
    4    HA   HIS   1           HA       HIS   1   4.135  23.253   5.051
    5    HB2  HIS   1           HB2      HIS   1   6.358  23.106   3.363
    6    HB3  HIS   1           HB1      HIS   1   5.129  22.153   2.539
    7    HD1  HIS   1           HD1      HIS   1   2.636  23.613   2.670
    8    HD2  HIS   1           HD2      HIS   1   6.256  25.649   2.502
    9    HE1  HIS   1           HE1      HIS   1   2.075  25.917   1.831
   10    HE2  HIS   1           HE2      HIS   1   4.268  27.156   1.821
   11    H    KCY   2           H        KCY   2   3.800  20.961   6.451
   12    HA   KCY   2           HA       KCY   2   2.533  19.074   6.607
   13    HB   KCY   2           HB2      KCY   2   3.522  18.483   3.813
   14    HBA  KCY   2           HB1      KCY   2   4.469  18.200   5.263
   15    HG   KCY   2           HG1      KCY   2   1.773  16.941   4.876
   16    HGA  KCY   2           HG2      KCY   2   3.066  16.470   5.979
   17    H    GLU   3           HN       GLU   3   1.510  21.588   5.081
   18    HA   GLU   3           HA       GLU   3  -1.126  20.790   4.729
   19    HB2  GLU   3           HB2      GLU   3   0.300  23.108   3.400
   20    HB3  GLU   3           HB1      GLU   3  -1.444  22.928   3.534
   21    HG2  GLU   3           HG2      GLU   3  -1.328  23.111   5.932
   22    HG3  GLU   3           HG1      GLU   3   0.432  23.143   5.880
   23    H    GLY   4           HN       GLY   4  -1.421  19.002   3.496
   24    HA2  GLY   4           HA2      GLY   4  -1.940  19.162   0.816
   25    HA3  GLY   4           HA1      GLY   4  -0.245  18.710   0.892
   26    H    HCS   5           HN       HCS   5  -0.311  17.033   3.160
   27    HA   HCS   5           HA       HCS   5  -1.522  14.680   1.953
   28    HB2  HCS   5           HB2      HCS   5   0.328  14.992   4.319
   29    HB3  HCS   5           HB1      HCS   5  -0.332  13.449   3.802
   30    HG2  HCS   5           HG2      HCS   5   1.782  13.496   2.852
   31    HG3  HCS   5           HG1      HCS   5   0.722  13.978   1.526
   32    H    PHE   6           HN       PHE   6  -3.511  16.375   2.863
   33    HA   PHE   6           HA       PHE   6  -4.417  15.858   5.473
   34    HB2  PHE   6           HB2      PHE   6  -5.286  17.681   4.030
   35    HB3  PHE   6           HB1      PHE   6  -6.082  16.479   3.024
   36    HD1  PHE   6           HD2      PHE   6  -5.950  16.133   6.675
   37    HD2  PHE   6           HD1      PHE   6  -8.260  17.438   3.346
   38    HE1  PHE   6           HE2      PHE   6  -7.942  16.262   8.112
   39    HE2  PHE   6           HE1      PHE   6 -10.255  17.572   4.779
   40    HZ   PHE   6           HZ       PHE   6 -10.098  16.982   7.165
   41    H    THR   7           HN       THR   7  -4.968  14.157   2.408
   42    HA   THR   7           HA       THR   7  -6.621  12.156   3.732
   43    HB   THR   7           HB       THR   7  -5.768  12.200   0.831
   44    HG1  THR   7           HG1      THR   7  -8.022  13.390   2.111
   45   HG21  THR   7          HG21      THR   7  -6.890  10.153   2.143
   46   HG22  THR   7          HG22      THR   7  -7.257  10.523   0.461
   47   HG23  THR   7          HG23      THR   7  -8.349  11.056   1.739
   48    H    SER   8           HN       SER   8  -3.916  12.215   4.672
   49    HA   SER   8           HA       SER   8  -2.149  10.437   3.472
   50    HB2  SER   8           HB2      SER   8  -2.648  10.952   6.411
   51    HB3  SER   8           HB1      SER   8  -1.294  10.003   5.801
   52    HG   SER   8           HG       SER   8  -0.300  11.797   5.419
   53    H    ASP   9           HN       ASP   9  -4.717   9.725   5.828
   54    HA   ASP   9           HA       ASP   9  -4.274   6.907   5.807
   55    HB2  ASP   9           HB2      ASP   9  -6.357   6.773   7.106
   56    HB3  ASP   9           HB1      ASP   9  -5.290   8.025   7.732
   57    H    PHE  10           HN       PHE  10  -4.584   7.962   3.144
   58    HA   PHE  10           HA       PHE  10  -7.094   7.571   2.004
   59    HB2  PHE  10           HB2      PHE  10  -5.167   8.561   0.811
   60    HB3  PHE  10           HB1      PHE  10  -4.403   6.977   0.752
   61    HD1  PHE  10           HD1      PHE  10  -7.918   8.050   0.096
   62    HD2  PHE  10           HD2      PHE  10  -4.359   6.295  -1.446
   63    HE1  PHE  10           HE1      PHE  10  -9.079   7.561  -2.017
   64    HE2  PHE  10           HE2      PHE  10  -5.514   5.805  -3.561
   65    HZ   PHE  10           HZ       PHE  10  -7.877   6.437  -3.849
   66    H    PH8  11           H        PH8  11  -4.600   5.231   2.861
   67    HA   PH8  11           HA       PH8  11  -5.516   2.969   1.534
   68    HZ   PH8  11           HZ       PH8  11  -6.830  -4.080   1.610
   69    HB   PH8  11           HB2      PH8  11  -3.380   3.045   2.733
   70    HBA  PH8  11           HB1      PH8  11  -4.230   3.149   4.268
   71    HD1  PH8  11           HD1      PH8  11  -4.186  -1.495   3.727
   72    HD2  PH8  11           HD2      PH8  11  -5.852  -0.251   0.013
   73    HE1  PH8  11           HE1      PH8  11  -5.390  -3.632   3.556
   74    HE2  PH8  11           HE2      PH8  11  -7.060  -2.386  -0.164
   75    HI   PH8  11           HI2      PH8  11  -3.446   0.907   3.958
   76    HIA  PH8  11           HI1      PH8  11  -5.206   0.919   3.834
   77    HJ   PH8  11           HJ1      PH8  11  -3.155   0.390   1.763
   78    HJA  PH8  11           HJ2      PH8  11  -4.602   1.255   1.253
   79    HN1  NH2  12           H1       NH2  12  -6.510   4.251   4.690
   80    HN2  NH2  12           H2       NH2  12  -7.913   3.256   4.854
  Start of MODEL    9
    1    H1   HIS   1           HT1      HIS   1   6.408  17.465   6.352
    2    H2   HIS   1           HT2      HIS   1   5.720  17.667   4.820
    3    H3   HIS   1           HT3      HIS   1   5.392  16.271   5.717
    4    HA   HIS   1           HA       HIS   1   4.252  17.585   7.398
    5    HB2  HIS   1           HB2      HIS   1   5.693  19.630   6.733
    6    HB3  HIS   1           HB1      HIS   1   4.486  19.905   5.483
    7    HD1  HIS   1           HD1      HIS   1   1.881  19.870   6.676
    8    HD2  HIS   1           HD2      HIS   1   5.154  21.082   8.924
    9    HE1  HIS   1           HE1      HIS   1   0.930  21.222   8.567
   10    HE2  HIS   1           HE2      HIS   1   2.922  21.858   9.971
   11    H    KCY   2           H        KCY   2   2.076  17.353   7.265
   12    HA   KCY   2           HA       KCY   2   0.089  16.656   6.416
   13    HB   KCY   2           HB2      KCY   2  -0.100  15.707   4.236
   14    HBA  KCY   2           HB1      KCY   2   1.371  16.500   3.692
   15    HG   KCY   2           HG1      KCY   2   1.279  14.413   5.860
   16    HGA  KCY   2           HG2      KCY   2   2.712  15.090   5.084
   17    H    GLU   3           HN       GLU   3   1.748  19.240   4.677
   18    HA   GLU   3           HA       GLU   3  -0.465  20.958   4.902
   19    HB2  GLU   3           HB2      GLU   3   0.846  22.488   3.434
   20    HB3  GLU   3           HB1      GLU   3   1.741  21.892   4.823
   21    HG2  GLU   3           HG2      GLU   3   2.831  20.225   3.363
   22    HG3  GLU   3           HG1      GLU   3   1.983  20.920   1.983
   23    H    GLY   4           HN       GLY   4  -2.319  20.511   3.924
   24    HA2  GLY   4           HA2      GLY   4  -3.862  20.128   2.262
   25    HA3  GLY   4           HA1      GLY   4  -2.715  20.911   1.186
   26    H    HCS   5           HN       HCS   5  -2.305  17.924   3.008
   27    HA   HCS   5           HA       HCS   5  -2.197  16.433   0.470
   28    HB2  HCS   5           HB2      HCS   5   0.058  16.797   1.172
   29    HB3  HCS   5           HB1      HCS   5  -0.320  16.353   2.818
   30    HG2  HCS   5           HG2      HCS   5  -0.683  14.028   2.089
   31    HG3  HCS   5           HG1      HCS   5  -0.240  14.505   0.447
   32    H    PHE   6           HN       PHE   6  -4.481  16.143   1.156
   33    HA   PHE   6           HA       PHE   6  -5.359  14.803   3.405
   34    HB2  PHE   6           HB2      PHE   6  -6.832  15.856   1.717
   35    HB3  PHE   6           HB1      PHE   6  -6.479  14.537   0.608
   36    HD1  PHE   6           HD1      PHE   6  -7.265  14.509   4.252
   37    HD2  PHE   6           HD2      PHE   6  -8.442  13.359   0.326
   38    HE1  PHE   6           HE1      PHE   6  -9.139  13.225   5.195
   39    HE2  PHE   6           HE2      PHE   6 -10.318  12.073   1.263
   40    HZ   PHE   6           HZ       PHE   6 -10.669  12.005   3.700
   41    H    THR   7           HN       THR   7  -3.793  13.471   0.559
   42    HA   THR   7           HA       THR   7  -4.464  10.817   0.633
   43    HB   THR   7           HB       THR   7  -2.192  10.311  -0.238
   44    HG1  THR   7           HG1      THR   7  -0.760  11.661   0.631
   45   HG21  THR   7          HG21      THR   7  -2.403  11.554  -2.279
   46   HG22  THR   7          HG22      THR   7  -3.345  12.810  -1.476
   47   HG23  THR   7          HG23      THR   7  -4.026  11.197  -1.689
   48    H    SER   8           HN       SER   8  -2.205  12.503   2.764
   49    HA   SER   8           HA       SER   8  -0.909  10.447   4.030
   50    HB2  SER   8           HB2      SER   8  -0.484  12.829   4.494
   51    HB3  SER   8           HB1      SER   8  -2.022  12.937   5.347
   52    HG   SER   8           HG       SER   8   0.094  12.494   6.544
   53    H    ASP   9           HN       ASP   9  -4.156  11.681   4.744
   54    HA   ASP   9           HA       ASP   9  -4.726  10.151   7.001
   55    HB2  ASP   9           HB2      ASP   9  -6.160  11.989   6.287
   56    HB3  ASP   9           HB1      ASP   9  -6.596  11.114   4.824
   57    H    PHE  10           HN       PHE  10  -5.343   9.417   3.576
   58    HA   PHE  10           HA       PHE  10  -6.397   6.811   4.083
   59    HB2  PHE  10           HB2      PHE  10  -5.482   8.224   1.582
   60    HB3  PHE  10           HB1      PHE  10  -5.996   6.542   1.555
   61    HD1  PHE  10           HD2      PHE  10  -7.408   9.413   3.473
   62    HD2  PHE  10           HD1      PHE  10  -7.986   6.543   0.383
   63    HE1  PHE  10           HE2      PHE  10  -9.751  10.119   3.260
   64    HE2  PHE  10           HE1      PHE  10 -10.331   7.249   0.164
   65    HZ   PHE  10           HZ       PHE  10 -11.217   9.039   1.604
   66    H    PH8  11           H        PH8  11  -4.524   6.338   5.556
   67    HA   PH8  11           HA       PH8  11  -2.965   4.293   4.600
   68    HZ   PH8  11           HZ       PH8  11   1.812  10.557   6.306
   69    HB   PH8  11           HB2      PH8  11  -1.856   5.993   3.207
   70    HBA  PH8  11           HB1      PH8  11  -1.427   6.900   4.648
   71    HD1  PH8  11           HD1      PH8  11  -0.386   7.129   7.564
   72    HD2  PH8  11           HD2      PH8  11   2.142   6.896   4.149
   73    HE1  PH8  11           HE1      PH8  11   0.233   9.491   7.866
   74    HE2  PH8  11           HE2      PH8  11   2.767   9.257   4.445
   75    HI   PH8  11           HI2      PH8  11  -0.514   4.071   4.303
   76    HIA  PH8  11           HI1      PH8  11   0.342   5.400   3.522
   77    HJ   PH8  11           HJ1      PH8  11   1.359   4.821   5.664
   78    HJA  PH8  11           HJ2      PH8  11  -0.170   5.119   6.482
   79    HN1  NH2  12           H1       NH2  12  -3.080   7.033   6.819
   80    HN2  NH2  12           H2       NH2  12  -2.539   6.164   8.213
  Start of MODEL   10
    1    H1   HIS   1           HT1      HIS   1   5.281  18.884   7.182
    2    H2   HIS   1           HT2      HIS   1   5.649  17.337   7.752
    3    H3   HIS   1           HT3      HIS   1   5.150  18.537   8.833
    4    HA   HIS   1           HA       HIS   1   3.543  16.668   7.823
    5    HB2  HIS   1           HB2      HIS   1   1.677  18.191   8.512
    6    HB3  HIS   1           HB1      HIS   1   2.965  18.051   9.698
    7    HD1  HIS   1           HD1      HIS   1   1.441  20.381  10.290
    8    HD2  HIS   1           HD2      HIS   1   4.293  20.537   7.271
    9    HE1  HIS   1           HE1      HIS   1   1.984  22.818  10.000
   10    HE2  HIS   1           HE2      HIS   1   3.762  22.881   8.217
   11    H    KCY   2           H        KCY   2   2.399  16.192   6.075
   12    HA   KCY   2           HA       KCY   2   1.759  16.178   3.895
   13    HB   KCY   2           HB2      KCY   2   3.335  18.749   3.760
   14    HBA  KCY   2           HB1      KCY   2   3.822  17.161   3.190
   15    HG   KCY   2           HG1      KCY   2   3.197  18.682   1.368
   16    HGA  KCY   2           HG2      KCY   2   1.572  18.803   2.043
   17    H    GLU   3           HN       GLU   3   1.513  19.534   5.134
   18    HA   GLU   3           HA       GLU   3  -1.273  19.541   5.370
   19    HB2  GLU   3           HB2      GLU   3   0.165  21.212   6.448
   20    HB3  GLU   3           HB1      GLU   3   0.600  21.871   4.879
   21    HG2  GLU   3           HG2      GLU   3  -1.012  23.311   5.867
   22    HG3  GLU   3           HG1      GLU   3  -1.784  22.468   4.528
   23    H    GLY   4           HN       GLY   4  -2.411  18.817   3.634
   24    HA2  GLY   4           HA2      GLY   4  -3.515  20.181   1.702
   25    HA3  GLY   4           HA1      GLY   4  -1.911  20.020   1.002
   26    H    HCS   5           HN       HCS   5  -1.455  17.347   2.047
   27    HA   HCS   5           HA       HCS   5  -3.165  15.846   0.192
   28    HB2  HCS   5           HB2      HCS   5  -0.463  15.117   1.351
   29    HB3  HCS   5           HB1      HCS   5  -1.386  14.128   0.231
   30    HG2  HCS   5           HG2      HCS   5   0.222  15.173  -1.090
   31    HG3  HCS   5           HG1      HCS   5  -1.248  16.108  -1.369
   32    H    PHE   6           HN       PHE   6  -4.413  16.439   2.472
   33    HA   PHE   6           HA       PHE   6  -4.085  14.842   4.701
   34    HB2  PHE   6           HB2      PHE   6  -6.657  15.889   3.507
   35    HB3  PHE   6           HB1      PHE   6  -6.507  15.195   5.109
   36    HD1  PHE   6           HD1      PHE   6  -5.199  17.974   3.003
   37    HD2  PHE   6           HD2      PHE   6  -6.013  16.532   6.925
   38    HE1  PHE   6           HE1      PHE   6  -4.636  20.181   3.928
   39    HE2  PHE   6           HE2      PHE   6  -5.454  18.739   7.854
   40    HZ   PHE   6           HZ       PHE   6  -4.766  20.565   6.355
   41    H    THR   7           HN       THR   7  -5.763  14.106   1.673
   42    HA   THR   7           HA       THR   7  -7.029  11.735   2.388
   43    HB   THR   7           HB       THR   7  -5.774  12.382  -0.289
   44    HG1  THR   7           HG1      THR   7  -7.541  13.538  -0.688
   45   HG21  THR   7          HG21      THR   7  -6.319  10.100  -0.360
   46   HG22  THR   7          HG22      THR   7  -7.716  10.902  -1.079
   47   HG23  THR   7          HG23      THR   7  -7.788  10.330   0.588
   48    H    SER   8           HN       SER   8  -3.715  12.252   1.213
   49    HA   SER   8           HA       SER   8  -2.875   9.629   0.934
   50    HB2  SER   8           HB2      SER   8  -1.515  11.577   0.268
   51    HB3  SER   8           HB1      SER   8  -1.243  11.962   1.968
   52    HG   SER   8           HG       SER   8   0.257  10.458   0.526
   53    H    ASP   9           HN       ASP   9  -2.970  11.629   3.854
   54    HA   ASP   9           HA       ASP   9  -1.706   9.851   5.610
   55    HB2  ASP   9           HB2      ASP   9  -3.871  11.886   6.194
   56    HB3  ASP   9           HB1      ASP   9  -2.881  11.092   7.412
   57    H    PHE  10           HN       PHE  10  -5.122  10.191   4.719
   58    HA   PHE  10           HA       PHE  10  -6.155   8.261   6.491
   59    HB2  PHE  10           HB2      PHE  10  -7.165   9.348   3.861
   60    HB3  PHE  10           HB1      PHE  10  -8.065   8.152   4.783
   61    HD1  PHE  10           HD2      PHE  10  -6.168  11.177   5.900
   62    HD2  PHE  10           HD1      PHE  10  -9.928   9.201   5.621
   63    HE1  PHE  10           HE2      PHE  10  -7.203  12.966   7.227
   64    HE2  PHE  10           HE1      PHE  10 -10.968  10.990   6.948
   65    HZ   PHE  10           HZ       PHE  10  -9.606  12.876   7.754
   66    H    PH8  11           H        PH8  11  -3.903   7.108   5.684
   67    HA   PH8  11           HA       PH8  11  -4.689   4.559   4.825
   68    HZ   PH8  11           HZ       PH8  11   1.467   4.094  -1.237
   69    HB   PH8  11           HB2      PH8  11  -4.934   5.668   2.637
   70    HBA  PH8  11           HB1      PH8  11  -3.254   6.180   2.711
   71    HD1  PH8  11           HD1      PH8  11  -1.562   6.142   0.954
   72    HD2  PH8  11           HD2      PH8  11  -2.325   2.253  -0.599
   73    HE1  PH8  11           HE1      PH8  11   0.710   6.076   0.013
   74    HE2  PH8  11           HE2      PH8  11  -0.054   2.181  -1.543
   75    HI   PH8  11           HI2      PH8  11  -2.542   3.838   2.688
   76    HIA  PH8  11           HI1      PH8  11  -4.231   3.332   2.598
   77    HJ   PH8  11           HJ1      PH8  11  -3.937   5.185   0.543
   78    HJA  PH8  11           HJ2      PH8  11  -4.054   3.434   0.385
   79    HN1  NH2  12           H1       NH2  12  -2.023   6.889   4.906
   80    HN2  NH2  12           H2       NH2  12  -0.843   5.792   5.529
  Start of MODEL   11
    1    H1   HIS   1           HT1      HIS   1   6.273  21.938   7.163
    2    H2   HIS   1           HT2      HIS   1   6.178  22.309   5.516
    3    H3   HIS   1           HT3      HIS   1   6.275  20.695   6.015
    4    HA   HIS   1           HA       HIS   1   4.116  21.250   7.317
    5    HB2  HIS   1           HB2      HIS   1   4.162  23.294   5.080
    6    HB3  HIS   1           HB1      HIS   1   2.753  22.913   6.064
    7    HD1  HIS   1           HD1      HIS   1   3.291  23.283   8.791
    8    HD2  HIS   1           HD2      HIS   1   5.532  25.418   6.021
    9    HE1  HIS   1           HE1      HIS   1   4.285  25.205  10.069
   10    HE2  HIS   1           HE2      HIS   1   5.761  26.387   8.406
   11    H    KCY   2           H        KCY   2   3.223  19.369   6.791
   12    HA   KCY   2           HA       KCY   2   2.661  17.508   5.571
   13    HB   KCY   2           HB2      KCY   2   3.352  18.995   3.038
   14    HBA  KCY   2           HB1      KCY   2   4.537  18.111   3.991
   15    HG   KCY   2           HG1      KCY   2   3.784  16.767   2.132
   16    HGA  KCY   2           HG2      KCY   2   2.104  16.956   2.641
   17    H    GLU   3           HN       GLU   3   1.464  20.686   4.998
   18    HA   GLU   3           HA       GLU   3  -1.218  19.841   4.986
   19    HB2  GLU   3           HB2      GLU   3  -0.057  22.503   4.132
   20    HB3  GLU   3           HB1      GLU   3  -1.756  22.195   4.467
   21    HG2  GLU   3           HG2      GLU   3  -1.215  21.680   6.786
   22    HG3  GLU   3           HG1      GLU   3   0.493  21.959   6.455
   23    H    GLY   4           HN       GLY   4  -1.793  18.472   3.393
   24    HA2  GLY   4           HA2      GLY   4  -2.773  19.267   1.007
   25    HA3  GLY   4           HA1      GLY   4  -1.079  18.984   0.636
   26    H    HCS   5           HN       HCS   5  -0.701  16.755   2.406
   27    HA   HCS   5           HA       HCS   5  -2.030  14.725   0.777
   28    HB2  HCS   5           HB2      HCS   5  -0.366  13.172   1.699
   29    HB3  HCS   5           HB1      HCS   5   0.391  14.582   0.974
   30    HG2  HCS   5           HG2      HCS   5   0.528  15.543   3.313
   31    HG3  HCS   5           HG1      HCS   5   0.077  13.937   3.890
   32    H    PHE   6           HN       PHE   6  -3.764  15.947   2.557
   33    HA   PHE   6           HA       PHE   6  -4.086  14.665   5.031
   34    HB2  PHE   6           HB2      PHE   6  -5.260  16.734   4.463
   35    HB3  PHE   6           HB1      PHE   6  -6.175  15.895   3.217
   36    HD1  PHE   6           HD2      PHE   6  -5.412  14.754   6.674
   37    HD2  PHE   6           HD1      PHE   6  -8.371  16.112   3.931
   38    HE1  PHE   6           HE2      PHE   6  -7.168  14.235   8.315
   39    HE2  PHE   6           HE1      PHE   6 -10.131  15.595   5.569
   40    HZ   PHE   6           HZ       PHE   6  -9.530  14.655   7.764
   41    H    THR   7           HN       THR   7  -5.375  13.877   1.819
   42    HA   THR   7           HA       THR   7  -7.014  11.730   2.571
   43    HB   THR   7           HB       THR   7  -5.561  12.127  -0.053
   44    HG1  THR   7           HG1      THR   7  -6.927  13.737  -0.196
   45   HG21  THR   7          HG21      THR   7  -7.249  10.686  -1.024
   46   HG22  THR   7          HG22      THR   7  -8.042  10.505   0.543
   47   HG23  THR   7          HG23      THR   7  -6.433   9.825   0.282
   48    H    SER   8           HN       SER   8  -3.549  11.899   1.974
   49    HA   SER   8           HA       SER   8  -2.900   9.251   1.565
   50    HB2  SER   8           HB2      SER   8  -1.270  11.106   1.481
   51    HB3  SER   8           HB1      SER   8  -1.339  11.233   3.238
   52    HG   SER   8           HG       SER   8   0.378   9.863   2.094
   53    H    ASP   9           HN       ASP   9  -3.568  10.879   4.636
   54    HA   ASP   9           HA       ASP   9  -2.851   8.801   6.372
   55    HB2  ASP   9           HB2      ASP   9  -3.265  11.030   7.217
   56    HB3  ASP   9           HB1      ASP   9  -4.938  10.972   6.670
   57    H    PHE  10           HN       PHE  10  -5.968   9.551   4.838
   58    HA   PHE  10           HA       PHE  10  -7.473   7.496   6.024
   59    HB2  PHE  10           HB2      PHE  10  -7.836   8.787   3.310
   60    HB3  PHE  10           HB1      PHE  10  -9.046   7.822   4.147
   61    HD1  PHE  10           HD2      PHE  10  -8.196   9.090   6.929
   62    HD2  PHE  10           HD1      PHE  10  -9.374  10.656   3.150
   63    HE1  PHE  10           HE2      PHE  10  -9.050  11.113   8.037
   64    HE2  PHE  10           HE1      PHE  10 -10.230  12.680   4.253
   65    HZ   PHE  10           HZ       PHE  10 -10.071  12.908   6.699
   66    H    PH8  11           H        PH8  11  -5.684   7.604   2.975
   67    HA   PH8  11           HA       PH8  11  -6.145   4.743   2.586
   68    HZ   PH8  11           HZ       PH8  11 -10.217   3.415  -3.393
   69    HB   PH8  11           HB2      PH8  11  -6.491   6.375   0.715
   70    HBA  PH8  11           HB1      PH8  11  -4.767   6.709   0.748
   71    HD1  PH8  11           HD1      PH8  11  -5.955   3.365  -3.409
   72    HD2  PH8  11           HD2      PH8  11  -8.041   5.931  -0.728
   73    HE1  PH8  11           HE1      PH8  11  -8.098   2.543  -4.294
   74    HE2  PH8  11           HE2      PH8  11 -10.186   5.111  -1.608
   75    HI   PH8  11           HI2      PH8  11  -4.252   4.476   0.068
   76    HIA  PH8  11           HI1      PH8  11  -5.937   3.983   0.240
   77    HJ   PH8  11           HJ1      PH8  11  -4.749   4.811  -2.086
   78    HJA  PH8  11           HJ2      PH8  11  -5.542   6.282  -1.528
   79    HN1  NH2  12           H1       NH2  12  -4.455   5.515   4.759
   80    HN2  NH2  12           H2       NH2  12  -2.866   4.932   4.417
  Start of MODEL   12
    1    H1   HIS   1           HT1      HIS   1   5.591  18.032   8.437
    2    H2   HIS   1           HT2      HIS   1   4.945  19.227   7.428
    3    H3   HIS   1           HT3      HIS   1   5.764  17.907   6.758
    4    HA   HIS   1           HA       HIS   1   4.064  16.401   7.589
    5    HB2  HIS   1           HB2      HIS   1   3.392  17.745   9.521
    6    HB3  HIS   1           HB1      HIS   1   2.741  18.985   8.454
    7    HD1  HIS   1           HD1      HIS   1   2.181  15.228   8.855
    8    HD2  HIS   1           HD2      HIS   1   0.057  18.756   8.294
    9    HE1  HIS   1           HE1      HIS   1  -0.238  14.549   8.761
   10    HE2  HIS   1           HE2      HIS   1  -1.504  16.695   8.400
   11    H    KCY   2           H        KCY   2   2.514  15.745   6.146
   12    HA   KCY   2           HA       KCY   2   1.545  15.541   4.104
   13    HB   KCY   2           HB2      KCY   2   2.825  18.168   3.333
   14    HBA  KCY   2           HB1      KCY   2   3.671  16.630   3.270
   15    HG   KCY   2           HG1      KCY   2   2.071  15.798   1.632
   16    HGA  KCY   2           HG2      KCY   2   2.836  17.289   1.077
   17    H    GLU   3           HN       GLU   3   1.512  19.007   5.018
   18    HA   GLU   3           HA       GLU   3  -1.282  19.011   5.522
   19    HB2  GLU   3           HB2      GLU   3   0.289  20.599   6.583
   20    HB3  GLU   3           HB1      GLU   3   0.572  21.352   5.021
   21    HG2  GLU   3           HG2      GLU   3  -1.804  21.984   4.921
   22    HG3  GLU   3           HG1      GLU   3  -2.038  21.280   6.520
   23    H    GLY   4           HN       GLY   4  -2.590  18.482   3.862
   24    HA2  GLY   4           HA2      GLY   4  -3.806  19.800   2.064
   25    HA3  GLY   4           HA1      GLY   4  -2.227  19.911   1.299
   26    H    HCS   5           HN       HCS   5  -1.696  17.086   2.331
   27    HA   HCS   5           HA       HCS   5  -3.051  15.677   0.144
   28    HB2  HCS   5           HB2      HCS   5  -0.428  15.225   1.562
   29    HB3  HCS   5           HB1      HCS   5  -1.187  13.944   0.634
   30    HG2  HCS   5           HG2      HCS   5   0.423  14.952  -0.765
   31    HG3  HCS   5           HG1      HCS   5  -1.155  15.476  -1.344
   32    H    PHE   6           HN       PHE   6  -4.559  16.152   2.348
   33    HA   PHE   6           HA       PHE   6  -4.539  14.472   4.495
   34    HB2  PHE   6           HB2      PHE   6  -6.903  15.521   2.940
   35    HB3  PHE   6           HB1      PHE   6  -7.048  14.680   4.472
   36    HD1  PHE   6           HD1      PHE   6  -5.384  17.637   2.930
   37    HD2  PHE   6           HD2      PHE   6  -6.987  15.863   6.453
   38    HE1  PHE   6           HE1      PHE   6  -5.056  19.751   4.140
   39    HE2  PHE   6           HE2      PHE   6  -6.664  17.979   7.666
   40    HZ   PHE   6           HZ       PHE   6  -5.698  19.926   6.510
   41    H    THR   7           HN       THR   7  -5.835  13.726   1.263
   42    HA   THR   7           HA       THR   7  -6.981  11.256   1.871
   43    HB   THR   7           HB       THR   7  -7.413  12.311  -0.269
   44    HG1  THR   7           HG1      THR   7  -7.777  10.301  -0.816
   45   HG21  THR   7          HG21      THR   7  -4.675  11.559  -1.242
   46   HG22  THR   7          HG22      THR   7  -4.965  13.124  -0.483
   47   HG23  THR   7          HG23      THR   7  -5.838  12.680  -1.949
   48    H    SER   8           HN       SER   8  -3.667  11.964   0.744
   49    HA   SER   8           HA       SER   8  -2.793   9.264   0.804
   50    HB2  SER   8           HB2      SER   8  -1.611  10.999  -0.490
   51    HB3  SER   8           HB1      SER   8  -1.156  11.807   1.010
   52    HG   SER   8           HG       SER   8   0.399  10.416   1.259
   53    H    ASP   9           HN       ASP   9  -2.687  11.914   3.125
   54    HA   ASP   9           HA       ASP   9  -1.141  10.656   5.108
   55    HB2  ASP   9           HB2      ASP   9  -1.571  13.079   5.064
   56    HB3  ASP   9           HB1      ASP   9  -3.270  12.785   5.420
   57    H    PHE  10           HN       PHE  10  -4.502  10.300   4.225
   58    HA   PHE  10           HA       PHE  10  -5.690   9.442   6.554
   59    HB2  PHE  10           HB2      PHE  10  -6.897   9.719   4.432
   60    HB3  PHE  10           HB1      PHE  10  -6.093   8.296   3.780
   61    HD1  PHE  10           HD2      PHE  10  -7.857   9.042   6.992
   62    HD2  PHE  10           HD1      PHE  10  -7.553   6.548   3.556
   63    HE1  PHE  10           HE2      PHE  10  -9.671   7.626   7.863
   64    HE2  PHE  10           HE1      PHE  10  -9.367   5.129   4.422
   65    HZ   PHE  10           HZ       PHE  10 -10.427   5.667   6.578
   66    H    PH8  11           H        PH8  11  -3.418   7.719   4.516
   67    HA   PH8  11           HA       PH8  11  -3.029   5.764   6.619
   68    HZ   PH8  11           HZ       PH8  11  -8.088   0.765   7.957
   69    HB   PH8  11           HB2      PH8  11  -4.805   4.804   5.140
   70    HBA  PH8  11           HB1      PH8  11  -3.667   4.859   3.803
   71    HD1  PH8  11           HD1      PH8  11  -4.068   0.348   6.599
   72    HD2  PH8  11           HD2      PH8  11  -6.622   3.253   4.820
   73    HE1  PH8  11           HE1      PH8  11  -5.893  -0.345   8.097
   74    HE2  PH8  11           HE2      PH8  11  -8.451   2.565   6.316
   75    HI   PH8  11           HI2      PH8  11  -2.230   3.268   4.888
   76    HIA  PH8  11           HI1      PH8  11  -3.229   3.302   6.343
   77    HJ   PH8  11           HJ1      PH8  11  -3.480   1.408   4.503
   78    HJA  PH8  11           HJ2      PH8  11  -4.537   2.611   3.766
   79    HN1  NH2  12           H1       NH2  12  -1.351   7.754   6.007
   80    HN2  NH2  12           H2       NH2  12   0.043   7.165   5.168
  Start of MODEL   13
    1    H1   HIS   1           HT1      HIS   1   0.999  15.880   8.267
    2    H2   HIS   1           HT2      HIS   1   0.389  17.390   7.817
    3    H3   HIS   1           HT3      HIS   1   1.103  17.187   9.335
    4    HA   HIS   1           HA       HIS   1   2.754  18.242   8.141
    5    HB2  HIS   1           HB2      HIS   1   3.228  15.265   7.848
    6    HB3  HIS   1           HB1      HIS   1   4.478  16.505   7.817
    7    HD1  HIS   1           HD1      HIS   1   4.169  18.126  10.191
    8    HD2  HIS   1           HD2      HIS   1   3.205  14.084  10.267
    9    HE1  HIS   1           HE1      HIS   1   4.248  17.461  12.614
   10    HE2  HIS   1           HE2      HIS   1   3.566  15.036  12.645
   11    H    KCY   2           H        KCY   2   1.460  15.583   6.169
   12    HA   KCY   2           HA       KCY   2   1.164  15.320   3.930
   13    HB   KCY   2           HB2      KCY   2   3.480  17.220   3.541
   14    HBA  KCY   2           HB1      KCY   2   3.711  15.550   4.032
   15    HG   KCY   2           HG1      KCY   2   3.995  16.029   1.581
   16    HGA  KCY   2           HG2      KCY   2   2.258  16.333   1.518
   17    H    GLU   3           HN       GLU   3   2.166  18.695   4.449
   18    HA   GLU   3           HA       GLU   3  -0.212  19.966   4.226
   19    HB2  GLU   3           HB2      GLU   3   1.032  21.939   3.359
   20    HB3  GLU   3           HB1      GLU   3   1.792  21.184   4.752
   21    HG2  GLU   3           HG2      GLU   3   3.389  20.067   3.270
   22    HG3  GLU   3           HG1      GLU   3   2.632  20.840   1.880
   23    H    GLY   4           HN       GLY   4  -1.767  19.483   2.834
   24    HA2  GLY   4           HA2      GLY   4  -2.619  20.234   0.631
   25    HA3  GLY   4           HA1      GLY   4  -1.137  19.584  -0.056
   26    H    HCS   5           HN       HCS   5  -1.031  17.179   1.417
   27    HA   HCS   5           HA       HCS   5  -3.286  15.708   0.222
   28    HB2  HCS   5           HB2      HCS   5  -1.766  13.806   0.081
   29    HB3  HCS   5           HB1      HCS   5  -1.012  15.210  -0.665
   30    HG2  HCS   5           HG2      HCS   5   0.129  15.593   1.571
   31    HG3  HCS   5           HG1      HCS   5  -0.410  13.973   2.003
   32    H    PHE   6           HN       PHE   6  -3.255  16.997   2.870
   33    HA   PHE   6           HA       PHE   6  -2.773  15.428   5.042
   34    HB2  PHE   6           HB2      PHE   6  -3.644  17.735   5.146
   35    HB3  PHE   6           HB1      PHE   6  -5.228  17.153   4.647
   36    HD1  PHE   6           HD1      PHE   6  -2.735  15.977   7.173
   37    HD2  PHE   6           HD2      PHE   6  -6.712  17.278   6.387
   38    HE1  PHE   6           HE1      PHE   6  -3.328  15.578   9.527
   39    HE2  PHE   6           HE2      PHE   6  -7.310  16.883   8.741
   40    HZ   PHE   6           HZ       PHE   6  -5.618  16.031  10.314
   41    H    THR   7           HN       THR   7  -5.810  15.381   3.160
   42    HA   THR   7           HA       THR   7  -6.850  13.141   4.618
   43    HB   THR   7           HB       THR   7  -7.801  14.297   1.988
   44    HG1  THR   7           HG1      THR   7  -8.560  14.832   4.686
   45   HG21  THR   7          HG21      THR   7  -9.981  13.250   2.723
   46   HG22  THR   7          HG22      THR   7  -9.056  12.379   3.947
   47   HG23  THR   7          HG23      THR   7  -8.722  12.114   2.235
   48    H    SER   8           HN       SER   8  -5.140  13.585   1.565
   49    HA   SER   8           HA       SER   8  -5.586  11.102   0.392
   50    HB2  SER   8           HB2      SER   8  -3.098  12.813   0.248
   51    HB3  SER   8           HB1      SER   8  -3.495  11.502  -0.859
   52    HG   SER   8           HG       SER   8  -4.125  13.926  -1.240
   53    H    ASP   9           HN       ASP   9  -3.158  12.056   2.784
   54    HA   ASP   9           HA       ASP   9  -2.010   9.396   2.824
   55    HB2  ASP   9           HB2      ASP   9  -0.604  11.438   3.077
   56    HB3  ASP   9           HB1      ASP   9  -1.406  11.766   4.609
   57    H    PHE  10           HN       PHE  10  -4.768   9.414   3.509
   58    HA   PHE  10           HA       PHE  10  -5.281   9.463   6.257
   59    HB2  PHE  10           HB2      PHE  10  -7.206   7.928   5.703
   60    HB3  PHE  10           HB1      PHE  10  -7.146   9.417   4.772
   61    HD1  PHE  10           HD2      PHE  10  -6.062   5.844   4.557
   62    HD2  PHE  10           HD1      PHE  10  -7.421   9.310   2.496
   63    HE1  PHE  10           HE2      PHE  10  -6.193   4.549   2.470
   64    HE2  PHE  10           HE1      PHE  10  -7.560   8.021   0.409
   65    HZ   PHE  10           HZ       PHE  10  -6.943   5.637   0.392
   66    H    PH8  11           H        PH8  11  -3.917   6.939   4.221
   67    HA   PH8  11           HA       PH8  11  -3.993   4.937   6.278
   68    HZ   PH8  11           HZ       PH8  11   2.259   3.182  -0.375
   69    HB   PH8  11           HB2      PH8  11  -2.635   3.589   4.700
   70    HBA  PH8  11           HB1      PH8  11  -4.117   4.207   3.992
   71    HD1  PH8  11           HD1      PH8  11  -0.013   2.605   3.186
   72    HD2  PH8  11           HD2      PH8  11   0.244   6.475   1.433
   73    HE1  PH8  11           HE1      PH8  11   1.415   1.697   1.400
   74    HE2  PH8  11           HE2      PH8  11   1.672   5.574  -0.357
   75    HI   PH8  11           HI2      PH8  11  -2.481   4.461   2.338
   76    HIA  PH8  11           HI1      PH8  11  -2.705   6.074   3.012
   77    HJ   PH8  11           HJ1      PH8  11  -0.656   4.593   4.426
   78    HJA  PH8  11           HJ2      PH8  11  -0.584   6.188   3.678
   79    HN1  NH2  12           H1       NH2  12  -1.764   7.415   5.336
   80    HN2  NH2  12           H2       NH2  12  -0.500   6.981   6.428
  Start of MODEL   14
    1    H1   HIS   1           HT1      HIS   1   3.864  17.033   7.389
    2    H2   HIS   1           HT2      HIS   1   4.320  17.773   8.836
    3    H3   HIS   1           HT3      HIS   1   5.178  18.098   7.415
    4    HA   HIS   1           HA       HIS   1   2.526  19.045   8.256
    5    HB2  HIS   1           HB2      HIS   1   4.947  20.332   6.969
    6    HB3  HIS   1           HB1      HIS   1   3.462  21.186   7.366
    7    HD1  HIS   1           HD1      HIS   1   6.048  19.084   9.229
    8    HD2  HIS   1           HD2      HIS   1   3.586  22.388   9.775
    9    HE1  HIS   1           HE1      HIS   1   6.583  19.949  11.527
   10    HE2  HIS   1           HE2      HIS   1   5.135  21.991  11.807
   11    H    KCY   2           H        KCY   2   2.090  17.065   6.500
   12    HA   KCY   2           HA       KCY   2   1.066  16.524   4.552
   13    HB   KCY   2           HB2      KCY   2   1.967  17.957   2.500
   14    HBA  KCY   2           HB1      KCY   2   3.220  18.376   3.658
   15    HG   KCY   2           HG1      KCY   2   3.576  15.916   4.009
   16    HGA  KCY   2           HG2      KCY   2   4.019  16.536   2.417
   17    H    GLU   3           HN       GLU   3   1.525  20.064   4.536
   18    HA   GLU   3           HA       GLU   3  -1.152  20.736   4.895
   19    HB2  GLU   3           HB2      GLU   3   0.953  22.236   4.945
   20    HB3  GLU   3           HB1      GLU   3   0.733  22.383   3.210
   21    HG2  GLU   3           HG2      GLU   3  -1.375  23.122   5.224
   22    HG3  GLU   3           HG1      GLU   3  -0.188  24.257   4.590
   23    H    GLY   4           HN       GLY   4  -2.694  19.808   3.694
   24    HA2  GLY   4           HA2      GLY   4  -4.101  19.789   1.817
   25    HA3  GLY   4           HA1      GLY   4  -2.782  20.420   0.845
   26    H    HCS   5           HN       HCS   5  -2.778  17.588   2.969
   27    HA   HCS   5           HA       HCS   5  -2.778  15.768   0.695
   28    HB2  HCS   5           HB2      HCS   5  -0.488  15.849   2.674
   29    HB3  HCS   5           HB1      HCS   5  -0.718  14.626   1.436
   30    HG2  HCS   5           HG2      HCS   5  -0.553  16.474  -0.264
   31    HG3  HCS   5           HG1      HCS   5  -0.050  17.531   1.058
   32    H    PHE   6           HN       PHE   6  -4.750  16.110   2.581
   33    HA   PHE   6           HA       PHE   6  -4.611  14.534   4.874
   34    HB2  PHE   6           HB2      PHE   6  -7.065  14.504   4.827
   35    HB3  PHE   6           HB1      PHE   6  -6.439  16.108   4.469
   36    HD1  PHE   6           HD1      PHE   6  -7.809  13.047   2.871
   37    HD2  PHE   6           HD2      PHE   6  -7.080  17.226   2.529
   38    HE1  PHE   6           HE1      PHE   6  -9.147  13.107   0.809
   39    HE2  PHE   6           HE2      PHE   6  -8.419  17.293   0.466
   40    HZ   PHE   6           HZ       PHE   6  -9.453  15.232  -0.397
   41    H    THR   7           HN       THR   7  -5.272  13.608   1.543
   42    HA   THR   7           HA       THR   7  -6.302  11.067   1.907
   43    HB   THR   7           HB       THR   7  -6.221  12.120  -0.286
   44    HG1  THR   7           HG1      THR   7  -6.266  10.165  -1.075
   45   HG21  THR   7          HG21      THR   7  -3.885  13.070   0.046
   46   HG22  THR   7          HG22      THR   7  -4.245  12.419  -1.552
   47   HG23  THR   7          HG23      THR   7  -3.280  11.478  -0.414
   48    H    SER   8           HN       SER   8  -2.891  12.072   1.902
   49    HA   SER   8           HA       SER   8  -1.656   9.606   1.814
   50    HB2  SER   8           HB2      SER   8   0.255  10.629   2.917
   51    HB3  SER   8           HB1      SER   8  -0.453  11.775   1.781
   52    HG   SER   8           HG       SER   8  -0.800  13.071   3.386
   53    H    ASP   9           HN       ASP   9  -2.825  11.307   4.719
   54    HA   ASP   9           HA       ASP   9  -2.139   9.105   6.428
   55    HB2  ASP   9           HB2      ASP   9  -3.199  10.397   8.221
   56    HB3  ASP   9           HB1      ASP   9  -2.063  11.375   7.305
   57    H    PHE  10           HN       PHE  10  -4.977  10.054   4.619
   58    HA   PHE  10           HA       PHE  10  -6.963   8.663   6.017
   59    HB2  PHE  10           HB2      PHE  10  -6.635   9.511   3.168
   60    HB3  PHE  10           HB1      PHE  10  -7.921   8.378   3.559
   61    HD1  PHE  10           HD2      PHE  10  -6.726  11.177   5.671
   62    HD2  PHE  10           HD1      PHE  10  -9.809   9.690   3.153
   63    HE1  PHE  10           HE2      PHE  10  -8.166  13.050   6.345
   64    HE2  PHE  10           HE1      PHE  10 -11.260  11.562   3.820
   65    HZ   PHE  10           HZ       PHE  10 -10.439  13.245   5.419
   66    H    PH8  11           H        PH8  11  -4.751   7.558   3.480
   67    HA   PH8  11           HA       PH8  11  -5.572   4.785   4.043
   68    HZ   PH8  11           HZ       PH8  11 -10.749   7.660  -2.233
   69    HB   PH8  11           HB2      PH8  11  -4.296   5.931   1.551
   70    HBA  PH8  11           HB1      PH8  11  -4.713   4.240   1.793
   71    HD1  PH8  11           HD1      PH8  11  -6.833   7.996  -0.585
   72    HD2  PH8  11           HD2      PH8  11  -8.716   4.187  -0.830
   73    HE1  PH8  11           HE1      PH8  11  -8.813   9.044  -1.600
   74    HE2  PH8  11           HE2      PH8  11 -10.700   5.229  -1.847
   75    HI   PH8  11           HI2      PH8  11  -7.067   4.818   1.940
   76    HIA  PH8  11           HI1      PH8  11  -6.671   6.529   1.765
   77    HJ   PH8  11           HJ1      PH8  11  -6.438   4.331  -0.264
   78    HJA  PH8  11           HJ2      PH8  11  -5.551   5.845  -0.436
   79    HN1  NH2  12           H1       NH2  12  -3.743   6.104   5.733
   80    HN2  NH2  12           H2       NH2  12  -2.196   5.357   5.552
  Start of MODEL   15
    1    H1   HIS   1           HT1      HIS   1   5.423  18.679   3.537
    2    H2   HIS   1           HT2      HIS   1   5.565  17.235   4.406
    3    H3   HIS   1           HT3      HIS   1   6.623  18.516   4.719
    4    HA   HIS   1           HA       HIS   1   5.001  18.403   6.457
    5    HB2  HIS   1           HB2      HIS   1   5.846  20.602   5.659
    6    HB3  HIS   1           HB1      HIS   1   4.466  20.713   4.574
    7    HD1  HIS   1           HD1      HIS   1   4.641  19.871   8.292
    8    HD2  HIS   1           HD2      HIS   1   2.820  22.541   5.681
    9    HE1  HIS   1           HE1      HIS   1   3.127  21.282   9.721
   10    HE2  HIS   1           HE2      HIS   1   2.014  22.872   8.114
   11    H    KCY   2           H        KCY   2   2.840  18.397   7.164
   12    HA   KCY   2           HA       KCY   2   0.608  17.943   7.129
   13    HB   KCY   2           HB2      KCY   2   0.921  16.240   4.710
   14    HBA  KCY   2           HB1      KCY   2   1.886  15.827   6.120
   15    HG   KCY   2           HG1      KCY   2  -1.112  15.959   5.922
   16    HGA  KCY   2           HG2      KCY   2  -0.241  15.799   7.447
   17    H    GLU   3           HN       GLU   3   1.494  20.236   5.576
   18    HA   GLU   3           HA       GLU   3  -0.817  21.242   4.623
   19    HB2  GLU   3           HB2      GLU   3   1.199  22.580   4.910
   20    HB3  GLU   3           HB1      GLU   3   1.940  21.801   3.518
   21    HG2  GLU   3           HG2      GLU   3   0.198  22.749   2.077
   22    HG3  GLU   3           HG1      GLU   3  -0.512  23.549   3.476
   23    H    GLY   4           HN       GLY   4  -2.190  20.348   3.297
   24    HA2  GLY   4           HA2      GLY   4  -3.064  19.879   1.183
   25    HA3  GLY   4           HA1      GLY   4  -1.435  19.890   0.528
   26    H    HCS   5           HN       HCS   5  -2.748  18.004   3.220
   27    HA   HCS   5           HA       HCS   5  -2.637  15.556   1.638
   28    HB2  HCS   5           HB2      HCS   5  -0.367  15.903   2.602
   29    HB3  HCS   5           HB1      HCS   5  -1.078  15.900   4.205
   30    HG2  HCS   5           HG2      HCS   5  -1.885  13.567   3.733
   31    HG3  HCS   5           HG1      HCS   5  -0.897  13.613   2.268
   32    H    PHE   6           HN       PHE   6  -4.896  16.790   2.480
   33    HA   PHE   6           HA       PHE   6  -5.884  16.158   5.014
   34    HB2  PHE   6           HB2      PHE   6  -7.286  16.574   2.375
   35    HB3  PHE   6           HB1      PHE   6  -8.169  16.263   3.865
   36    HD1  PHE   6           HD2      PHE   6  -5.213  18.431   3.089
   37    HD2  PHE   6           HD1      PHE   6  -9.203  18.185   4.551
   38    HE1  PHE   6           HE2      PHE   6  -5.153  20.824   3.638
   39    HE2  PHE   6           HE1      PHE   6  -9.149  20.583   5.101
   40    HZ   PHE   6           HZ       PHE   6  -7.122  21.904   4.647
   41    H    THR   7           HN       THR   7  -5.728  14.233   2.067
   42    HA   THR   7           HA       THR   7  -7.192  12.034   3.281
   43    HB   THR   7           HB       THR   7  -5.804  12.092   0.590
   44    HG1  THR   7           HG1      THR   7  -7.340  13.530   0.210
   45   HG21  THR   7          HG21      THR   7  -8.179  10.480   0.749
   46   HG22  THR   7          HG22      THR   7  -7.048  10.002   2.014
   47   HG23  THR   7          HG23      THR   7  -6.537  10.000   0.326
   48    H    SER   8           HN       SER   8  -4.833  12.721   4.681
   49    HA   SER   8           HA       SER   8  -2.536  11.290   4.043
   50    HB2  SER   8           HB2      SER   8  -1.978  11.439   6.441
   51    HB3  SER   8           HB1      SER   8  -2.614  12.969   5.834
   52    HG   SER   8           HG       SER   8  -4.280  12.780   7.115
   53    H    ASP   9           HN       ASP   9  -5.456  10.248   5.726
   54    HA   ASP   9           HA       ASP   9  -4.680   7.814   6.753
   55    HB2  ASP   9           HB2      ASP   9  -7.338   8.549   5.509
   56    HB3  ASP   9           HB1      ASP   9  -7.062   7.134   6.518
   57    H    PHE  10           HN       PHE  10  -5.642   8.564   3.429
   58    HA   PHE  10           HA       PHE  10  -5.856   6.000   2.393
   59    HB2  PHE  10           HB2      PHE  10  -6.483   7.978   1.113
   60    HB3  PHE  10           HB1      PHE  10  -4.803   8.492   1.039
   61    HD1  PHE  10           HD1      PHE  10  -6.321   5.136   0.470
   62    HD2  PHE  10           HD2      PHE  10  -4.216   8.442  -1.190
   63    HE1  PHE  10           HE1      PHE  10  -6.030   3.890  -1.633
   64    HE2  PHE  10           HE2      PHE  10  -3.921   7.203  -3.296
   65    HZ   PHE  10           HZ       PHE  10  -4.828   4.923  -3.519
   66    H    PH8  11           H        PH8  11  -2.960   7.955   2.923
   67    HA   PH8  11           HA       PH8  11  -1.131   6.279   1.588
   68    HZ   PH8  11           HZ       PH8  11   5.887   4.830  -0.063
   69    HB   PH8  11           HB2      PH8  11  -0.730   8.657   2.345
   70    HBA  PH8  11           HB1      PH8  11  -0.520   8.028   3.973
   71    HD1  PH8  11           HD1      PH8  11   1.922   5.982  -1.119
   72    HD2  PH8  11           HD2      PH8  11   3.527   7.103   2.662
   73    HE1  PH8  11           HE1      PH8  11   4.028   4.840  -1.677
   74    HE2  PH8  11           HE2      PH8  11   5.634   5.962   2.109
   75    HI   PH8  11           HI2      PH8  11   1.632   8.366   2.966
   76    HIA  PH8  11           HI1      PH8  11   1.349   6.635   3.160
   77    HJ   PH8  11           HJ1      PH8  11   1.298   8.285   0.656
   78    HJA  PH8  11           HJ2      PH8  11   0.477   6.730   0.736
   79    HN1  NH2  12           H1       NH2  12  -2.309   6.302   4.921
   80    HN2  NH2  12           H2       NH2  12  -1.581   4.805   5.382