*HEADER    DE NOVO PROTEIN                         10-MAR-15   2N0N              
*TITLE     NMR SOLUTION STRUCTURE FOR LACTAM (5,9) 11MER                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: LACTAM (5,9) 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    20                                                                    
*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 2N0N    1                                                
*REVDAT   1   15-APR-15 2N0N    0                                                


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

! H A E G T F T S D F F NH2  10(S) 9-7(M) 6-4 (W) and 3-1 (vW)

!H1
assi(resi 1  and name  HA )(resi  2  and name  HN )       0.0 0.0  6.0   ! 2 vw

!aib2
assi(resi 2  and name  HB* )(resi  3  and name  HN )       0.0 0.0  5.0   ! (10)s + 1.5 corr
assi(resi 2  and name  HB* )(resi  4  and name  HN )       0.0 0.0  6.5   ! (5)w + 1.5 corr

!E3
assi(resi 3  and name  HA   )(resi  4  and name  HN )       0.0 0.0  3.5   ! (9)m
assi(resi 3  and name  HA   )(resi  5  and name  HN )       0.0 0.0  6.0   ! 3 vw
assi(resi 3  and name  HA   )(resi  6  and name  HN )       0.0 0.0  6.0       ! 3 vw
assi(resi 3  and name  HA   )(resi  7  and name  HN )       0.0 0.0  6.0       ! 1 vw
assi(resi 3  and name  HN   )(resi  4  and name  HN )       0.0 0.0  3.5   ! (8)m
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  HB1   )(resi  5  and name  HN )       0.0 0.0  6.0   ! 1 vw
assi(resi 3  and name  HA   )(resi  6  and name  HB2 )       0.0 0.0  6.0       ! 1 vw

!G4
assi(resi 4  and name  HA1  )(resi  5  and name  HN )       0.0 0.0  5.0       ! (6)w
assi(resi 4  and name  HA1  )(resi  6  and name  HN )       0.0 0.0  6.0       ! (2)vw
assi(resi 4  and name  HA1  )(resi  7  and name  HN )       0.0 0.0  6.0       ! (3)vw
assi(resi 4  and name  HN   )(resi  5  and name  HN )       0.0 0.0  3.5       ! (7)m
assi(resi 4  and name  HA1   )(resi  7  and name  HB )       0.0 0.0  6.0       ! 2 vw

!K5
assi(resi 5  and name  HA  )(resi  6  and name  HN )       0.0 0.0  5.0       ! (6)w
assi(resi 5  and name  HA  )(resi  7  and name  HN )       0.0 0.0  5.0       ! (5)w
assi(resi 5  and name  HA  )(resi  8  and name  HN )       0.0 0.0  5.0       ! (4)w
assi(resi 5  and name  HA  )(resi  9  and name  HN )       0.0 0.0  6.0       ! (1)w
assi(resi 5  and name  HN  )(resi  6  and name  HN )       0.0 0.0  3.5       ! (9)m
assi(resi 5  and name  HB* )(resi  6  and name  HN )       0.0 0.0  4.5       ! (8)m +1 
assi(resi 5  and name  HB* )(resi  7  and name  HN )       0.0 0.0  7.0       ! (3)vw +1
assi(resi 5  and name  HA  )(resi  8  and name  HB*)       0.0 0.0  6.0       ! 4 w+1 
assi(resi 5  and name  HZ1 )(resi  9  and name  HG1)       0.0 0.0  3.5       ! 8 m
assi(resi 5  and name  HZ1 )(resi  9  and name  HG2)       0.0 0.0  3.5       ! 8 m
assi(resi 5  and name  HA  )(resi  5  and name  HZ1)       0.0 0.0  5.0       ! 5 w 

!F6
assi(resi 6  and name  HN  )(resi  7  and name  HN )       0.0 0.0  3.5       ! (8) m
assi(resi 6  and name  HB1 )(resi  7  and name  HN )       0.0 0.0  3.5       ! (8)m
assi(resi 6  and name  HB2 )(resi  7  and name  HN )       0.0 0.0  3.5       ! 8 m
assi(resi 6  and name  HB2 )(resi  8  and name  HN )       0.0 0.0  6.0       ! 3 vw
assi(resi 6  and name  HB1 )(resi  8  and name  HN )       0.0 0.0  6.0       ! 1 vw
assi(resi 6  and name  HN  )(resi  8  and name  HN )       0.0 0.0  6.0       ! (2)vw

!T7
assi(resi 7  and name  HA  )(resi  8  and name  HN )       0.0 0.0  5.0       ! (6)w
assi(resi 7  and name  HA  )(resi  9  and name  HN )       0.0 0.0  6.0       ! (3)vw
assi(resi 7  and name  HA  )(resi  10 and name  HN )       0.0 0.0  5.0       ! (5)w
assi(resi 7  and name  HA  )(resi  11 and name  HN )       0.0 0.0  5.0       ! (5)w
assi(resi 7  and name  HN  )(resi  8  and name  HN )       0.0 0.0  3.5       ! (8)m
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  5.0       ! (5)w
assi(resi 7  and name  HB  )(resi  9  and name  HN )       0.0 0.0  6.0       ! (1)vw
assi(resi 7  and name  HA  )(resi  5  and name  HZ1 )       0.0 0.0  5.0       ! (5 w 
 

!S8
assi(resi 8  and name  HA  )(resi  9  and name  HN )       0.0 0.0  5.0       ! (6)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  6.0       ! (3)vw
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       ! (8)m
assi(resi 8  and name  HB1 )(resi  9  and name  HN )       0.0 0.0  5.0       ! (5 w
assi(resi 8  and name  HB2 )(resi  9  and name  HN )       0.0 0.0  5.0       ! (5 w
assi(resi 8  and name  HB1 )(resi  10  and name  HN )       0.0 0.0  6.0       ! (1 vw
assi(resi 8  and name  HB2 )(resi  10  and name  HN )       0.0 0.0  6.0       ! (1 vw


!D9
assi(resi 9  and name  HA  )(resi  10  and name HN )       0.0 0.0  3.5       ! (7 m
assi(resi 9  and name  HN  )(resi  10  and name HN )       0.0 0.0  3.5       ! (8)m
assi(resi 9  and name  HA  )(resi  11  and name H2 )       0.0 0.0  6.0       ! 3 vw
assi(resi 9  and name  HA  )(resi  11  and name HN )       0.0 0.0  6.0       ! 3 vw
assi(resi 9  and name  HN  )(resi  11  and name HN )       0.0 0.0  6.0       ! 2 vw
assi(resi 9  and name  HB1  )(resi  10  and name HN )       0.0 0.0  5.0       ! (6)w
assi(resi 9  and name  HB2  )(resi  10  and name HN )       0.0 0.0  5.0       ! (6)w


!F10
assi(resi 10 and name  HA  )(resi  11 and name  HN )       0.0 0.0  5.0       ! (4)w
assi(resi 10 and name  HN  )(resi  11  and name HN )       0.0 0.0  3.5       ! (8)m
assi(resi 10 and name  HN  )(resi  11  and name H2 )       0.0 0.0  6.0       ! (3)vw 


!F11
assi(resi 11 and name  HA  )(resi  11  and name H1 )       0.0 0.0  6.0       ! 3)w 
assi(resi 11 and name  HA  )(resi  11  and name H2 )       0.0 0.0  6.0       ! 3)w
assi(resi 11 and name  HN  )(resi  11  and name H1 )       0.0 0.0  5.0       ! (5)m 
assi(resi 11 and name  HN  )(resi  11  and name H2 )       0.0 0.0  5.0       ! (5)w


!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  2 and name  O     )(resid 4 and name  HN   ) 1.88 0.3 0.42
!assign (resid  2 and name  O     )(resid 4 and name  N    ) 2.88 0.3 0.42

!assign (resid  6 and name  O     )(resid 9 and name  HN   ) 1.88 0.3 0.42
!assign (resid  6 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

assign (resid  2 and name  O     )(resid 5 and name  HN   ) 1.88 0.3 0.62
assign (resid  2 and name  O     )(resid 5 and name  N    ) 2.88 0.3 0.62

assign (resid  4 and name  O     )(resid 8 and name  HN   ) 1.88 0.3 0.42
assign (resid  4 and name  O     )(resid 8 and name  N    ) 2.88 0.3 0.42

assign (resid  6 and name  O     )(resid 10 and name  HN   ) 1.88 0.3 0.42
assign (resid  6 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  8 and name  O     )(resid 11 and name  H2   ) 1.88 0.3 0.42
assign (resid  8 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  12.283  -8.197   1.610
    2    H2   HIS   1           HT2      HIS   1  12.245  -7.045   2.848
    3    H3   HIS   1           HT3      HIS   1  13.404  -6.929   1.621
    4    HA   HIS   1           HA       HIS   1  11.814  -5.330   1.078
    5    HB2  HIS   1           HB2      HIS   1  11.296  -7.888  -0.456
    6    HB3  HIS   1           HB1      HIS   1  10.802  -6.288  -0.998
    7    HD1  HIS   1           HD1      HIS   1  12.848  -8.200  -2.493
    8    HD2  HIS   1           HD2      HIS   1  13.826  -4.949  -0.097
    9    HE1  HIS   1           HE1      HIS   1  15.138  -7.478  -3.241
   10    HE2  HIS   1           HE2      HIS   1  15.746  -5.566  -1.716
   11    H    AIB   2           HN       AIB   2   9.884  -8.314   0.865
   12   HB11  AIB   2          HB11      AIB   2   6.719  -9.475   1.989
   13   HB12  AIB   2          HB12      AIB   2   8.380  -9.915   1.590
   14   HB13  AIB   2          HB13      AIB   2   7.336  -9.203   0.360
   15   HB21  AIB   2          HB21      AIB   2   6.234  -6.701   1.777
   16   HB22  AIB   2          HB22      AIB   2   6.844  -7.158   0.186
   17   HB23  AIB   2          HB23      AIB   2   7.622  -5.858   1.089
   18    H    GLU   3           HN       GLU   3   9.944  -8.114   3.496
   19    HA   GLU   3           HA       GLU   3   8.686  -8.627   5.873
   20    HB2  GLU   3           HB2      GLU   3  11.297  -7.440   5.123
   21    HB3  GLU   3           HB1      GLU   3  10.784  -7.213   6.790
   22    HG2  GLU   3           HG2      GLU   3  12.212  -9.191   6.470
   23    HG3  GLU   3           HG1      GLU   3  10.621  -9.582   7.122
   24    H    GLY   4           HN       GLY   4   9.004  -5.562   4.241
   25    HA2  GLY   4           HA2      GLY   4   8.445  -3.850   6.407
   26    HA3  GLY   4           HA1      GLY   4   8.174  -3.474   4.713
   27    H    LYS   5           HN       LYS   5   6.387  -5.951   4.590
   28    HA   LYS   5           HA       LYS   5   3.939  -4.643   4.859
   29    HB2  LYS   5           HB2      LYS   5   3.069  -6.507   3.935
   30    HB3  LYS   5           HB1      LYS   5   4.746  -6.989   3.739
   31    HG2  LYS   5           HG2      LYS   5   3.846  -8.869   4.684
   32    HG3  LYS   5           HG1      LYS   5   4.425  -8.022   6.119
   33    HD2  LYS   5           HD2      LYS   5   1.870  -7.018   5.732
   34    HD3  LYS   5           HD1      LYS   5   1.717  -8.731   5.340
   35    HE2  LYS   5           HE2      LYS   5   1.706  -9.227   7.503
   36    HE3  LYS   5           HE1      LYS   5   3.308  -8.512   7.679
   37    HZ1  LYS   5           HZ1      LYS   5   2.241  -6.426   8.239
   38    H    PHE   6           HN       PHE   6   5.779  -6.548   7.145
   39    HA   PHE   6           HA       PHE   6   3.859  -7.107   9.062
   40    HB2  PHE   6           HB2      PHE   6   6.613  -7.359   8.871
   41    HB3  PHE   6           HB1      PHE   6   6.396  -6.274  10.241
   42    HD1  PHE   6           HD2      PHE   6   4.816  -9.391   8.920
   43    HD2  PHE   6           HD1      PHE   6   6.322  -7.278  12.293
   44    HE1  PHE   6           HE2      PHE   6   4.295 -11.320  10.356
   45    HE2  PHE   6           HE1      PHE   6   5.804  -9.203  13.736
   46    HZ   PHE   6           HZ       PHE   6   4.789 -11.227  12.768
   47    H    THR   7           HN       THR   7   5.751  -4.162   8.586
   48    HA   THR   7           HA       THR   7   4.568  -2.838  10.854
   49    HB   THR   7           HB       THR   7   5.716  -0.806   9.503
   50    HG1  THR   7           HG1      THR   7   7.356  -3.019   8.819
   51   HG21  THR   7          HG21      THR   7   7.680  -2.562  10.833
   52   HG22  THR   7          HG22      THR   7   6.245  -2.163  11.777
   53   HG23  THR   7          HG23      THR   7   7.272  -0.875  11.146
   54    H    SER   8           HN       SER   8   3.894  -3.151   7.472
   55    HA   SER   8           HA       SER   8   2.404  -0.816   7.041
   56    HB2  SER   8           HB2      SER   8   2.054  -3.541   5.768
   57    HB3  SER   8           HB1      SER   8   1.404  -2.026   5.143
   58    HG   SER   8           HG       SER   8   4.139  -2.716   5.453
   59    H    GLU   9           HN       GLU   9   1.387  -4.039   8.138
   60    HA   GLU   9           HA       GLU   9  -1.345  -3.160   8.489
   61    HB2  GLU   9           HB2      GLU   9  -1.831  -5.418   9.130
   62    HB3  GLU   9           HB1      GLU   9  -0.757  -5.473   7.740
   63    HG2  GLU   9           HG2      GLU   9   1.011  -5.541   9.811
   64    HG3  GLU   9           HG1      GLU   9  -0.359  -6.433  10.470
   65    H    PHE  10           HN       PHE  10   1.477  -3.768  10.482
   66    HA   PHE  10           HA       PHE  10   0.206  -3.741  12.993
   67    HB2  PHE  10           HB2      PHE  10   2.974  -3.451  11.993
   68    HB3  PHE  10           HB1      PHE  10   2.659  -2.742  13.574
   69    HD1  PHE  10           HD2      PHE  10   1.784  -5.887  11.758
   70    HD2  PHE  10           HD1      PHE  10   3.152  -4.080  15.360
   71    HE1  PHE  10           HE2      PHE  10   1.990  -8.111  12.791
   72    HE2  PHE  10           HE1      PHE  10   3.361  -6.300  16.399
   73    HZ   PHE  10           HZ       PHE  10   2.779  -8.319  15.114
   74    H    PH8  11           H        PH8  11   1.900  -1.130  11.259
   75    HA   PH8  11           HA       PH8  11   0.244   0.799  12.743
   76    HZ   PH8  11           HZ       PH8  11   6.216  -0.054  17.131
   77    HB   PH8  11           HB2      PH8  11   2.119   2.340  12.838
   78    HBA  PH8  11           HB1      PH8  11   2.563   0.815  13.592
   79    HD1  PH8  11           HD1      PH8  11   4.535  -2.101  13.791
   80    HD2  PH8  11           HD2      PH8  11   5.393   2.058  13.521
   81    HE1  PH8  11           HE1      PH8  11   5.368  -2.127  16.106
   82    HE2  PH8  11           HE2      PH8  11   6.228   2.040  15.836
   83    HI   PH8  11           HI2      PH8  11   3.213   1.124  10.724
   84    HIA  PH8  11           HI1      PH8  11   4.138   2.096  11.871
   85    HJ   PH8  11           HJ1      PH8  11   5.250  -0.025  11.423
   86    HJA  PH8  11           HJ2      PH8  11   3.809  -0.901  11.934
   87    HN1  NH2  12           H1       PHE  11  -0.110  -0.424  10.114
   88    HN2  NH2  12           H2       PHE  11  -0.110   0.865   8.965
  Start of MODEL    2
    1    H1   HIS   1           HT1      HIS   1   8.857  -4.363  -0.766
    2    H2   HIS   1           HT2      HIS   1   9.055  -5.893  -1.459
    3    H3   HIS   1           HT3      HIS   1   9.956  -5.461  -0.095
    4    HA   HIS   1           HA       HIS   1   7.770  -5.189   1.102
    5    HB2  HIS   1           HB2      HIS   1   6.635  -5.294  -1.252
    6    HB3  HIS   1           HB1      HIS   1   6.734  -7.037  -1.026
    7    HD1  HIS   1           HD1      HIS   1   4.721  -8.014   0.010
    8    HD2  HIS   1           HD2      HIS   1   5.257  -4.050   1.135
    9    HE1  HIS   1           HE1      HIS   1   2.745  -7.454   1.461
   10    HE2  HIS   1           HE2      HIS   1   3.049  -5.026   2.063
   11    H    AIB   2           HN       AIB   2   8.365  -6.409   2.763
   12   HB11  AIB   2          HB11      AIB   2  10.088  -9.498   1.549
   13   HB12  AIB   2          HB12      AIB   2  10.689  -9.617   3.203
   14   HB13  AIB   2          HB13      AIB   2  10.907  -8.124   2.291
   15   HB21  AIB   2          HB21      AIB   2   7.074  -9.410   3.480
   16   HB22  AIB   2          HB22      AIB   2   8.343 -10.502   2.925
   17   HB23  AIB   2          HB23      AIB   2   7.498  -9.473   1.769
   18    H    GLU   3           HN       GLU   3  10.826  -7.295   4.213
   19    HA   GLU   3           HA       GLU   3  10.089  -7.990   6.883
   20    HB2  GLU   3           HB2      GLU   3  12.030  -5.816   6.117
   21    HB3  GLU   3           HB1      GLU   3  12.024  -6.807   7.570
   22    HG2  GLU   3           HG2      GLU   3  12.697  -7.688   4.775
   23    HG3  GLU   3           HG1      GLU   3  13.801  -7.525   6.140
   24    H    GLY   4           HN       GLY   4   9.584  -5.226   4.805
   25    HA2  GLY   4           HA2      GLY   4   8.697  -3.477   6.902
   26    HA3  GLY   4           HA1      GLY   4   8.540  -3.198   5.175
   27    H    LYS   5           HN       LYS   5   7.237  -6.061   5.231
   28    HA   LYS   5           HA       LYS   5   4.589  -5.180   5.042
   29    HB2  LYS   5           HB2      LYS   5   4.241  -7.236   4.221
   30    HB3  LYS   5           HB1      LYS   5   5.958  -7.513   4.457
   31    HG2  LYS   5           HG2      LYS   5   4.979  -9.354   5.456
   32    HG3  LYS   5           HG1      LYS   5   5.286  -8.286   6.824
   33    HD2  LYS   5           HD2      LYS   5   2.777  -7.519   5.974
   34    HD3  LYS   5           HD1      LYS   5   2.764  -9.268   5.742
   35    HE2  LYS   5           HE2      LYS   5   2.451  -9.556   7.920
   36    HE3  LYS   5           HE1      LYS   5   3.972  -8.730   8.253
   37    HZ1  LYS   5           HZ1      LYS   5   2.738  -6.672   8.435
   38    H    PHE   6           HN       PHE   6   6.376  -6.595   7.729
   39    HA   PHE   6           HA       PHE   6   4.314  -7.138   9.488
   40    HB2  PHE   6           HB2      PHE   6   7.102  -7.060   9.615
   41    HB3  PHE   6           HB1      PHE   6   6.570  -5.947  10.871
   42    HD1  PHE   6           HD2      PHE   6   4.104  -7.198  11.809
   43    HD2  PHE   6           HD1      PHE   6   7.825  -8.956  10.723
   44    HE1  PHE   6           HE2      PHE   6   3.634  -9.101  13.296
   45    HE2  PHE   6           HE1      PHE   6   7.361 -10.863  12.208
   46    HZ   PHE   6           HZ       PHE   6   5.264 -10.937  13.497
   47    H    THR   7           HN       THR   7   6.141  -4.095   9.189
   48    HA   THR   7           HA       THR   7   4.402  -2.719  11.015
   49    HB   THR   7           HB       THR   7   6.130  -1.147   9.187
   50    HG1  THR   7           HG1      THR   7   7.993  -1.802  10.424
   51   HG21  THR   7          HG21      THR   7   5.105   0.062  10.935
   52   HG22  THR   7          HG22      THR   7   6.777  -0.166  11.448
   53   HG23  THR   7          HG23      THR   7   5.500  -1.174  12.129
   54    H    SER   8           HN       SER   8   4.211  -3.519   7.730
   55    HA   SER   8           HA       SER   8   2.844  -1.206   6.780
   56    HB2  SER   8           HB2      SER   8   2.668  -2.321   4.753
   57    HB3  SER   8           HB1      SER   8   4.068  -3.123   5.463
   58    HG   SER   8           HG       SER   8   2.440  -4.685   6.288
   59    H    GLU   9           HN       GLU   9   1.830  -4.297   8.145
   60    HA   GLU   9           HA       GLU   9  -0.977  -3.620   7.783
   61    HB2  GLU   9           HB2      GLU   9  -1.462  -5.840   8.577
   62    HB3  GLU   9           HB1      GLU   9  -0.170  -5.939   7.389
   63    HG2  GLU   9           HG2      GLU   9   1.239  -5.713   9.701
   64    HG3  GLU   9           HG1      GLU   9  -0.176  -6.618  10.234
   65    H    PHE  10           HN       PHE  10   1.416  -3.861  10.336
   66    HA   PHE  10           HA       PHE  10  -0.378  -3.635  12.517
   67    HB2  PHE  10           HB2      PHE  10   2.086  -4.377  12.539
   68    HB3  PHE  10           HB1      PHE  10   2.472  -2.659  12.553
   69    HD1  PHE  10           HD1      PHE  10   1.086  -1.293  14.388
   70    HD2  PHE  10           HD2      PHE  10   1.998  -5.446  14.561
   71    HE1  PHE  10           HE1      PHE  10   0.810  -1.248  16.832
   72    HE2  PHE  10           HE2      PHE  10   1.723  -5.409  17.006
   73    HZ   PHE  10           HZ       PHE  10   1.128  -3.308  18.144
   74    H    PH8  11           H        PH8  11   1.335  -1.298  10.529
   75    HA   PH8  11           HA       PH8  11  -0.406   0.806  11.566
   76    HZ   PH8  11           HZ       PH8  11   2.875   5.703  17.302
   77    HB   PH8  11           HB2      PH8  11   1.840   0.806  12.781
   78    HBA  PH8  11           HB1      PH8  11   2.555   1.279  11.246
   79    HD1  PH8  11           HD1      PH8  11   0.893   2.173  15.968
   80    HD2  PH8  11           HD2      PH8  11   1.566   5.385  13.258
   81    HE1  PH8  11           HE1      PH8  11   1.988   3.452  17.762
   82    HE2  PH8  11           HE2      PH8  11   2.663   6.670  15.047
   83    HI   PH8  11           HI2      PH8  11   2.259   3.308  12.282
   84    HIA  PH8  11           HI1      PH8  11   0.793   3.185  11.307
   85    HJ   PH8  11           HJ1      PH8  11   0.263   1.925  13.780
   86    HJA  PH8  11           HJ2      PH8  11  -0.433   3.412  13.140
   87    HN1  NH2  12           H1       PHE  11  -0.283  -0.711   9.096
   88    HN2  NH2  12           H2       PHE  11  -0.014   0.422   7.821
  Start of MODEL    3
    1    H1   HIS   1           HT1      HIS   1   8.676  -7.187  -1.162
    2    H2   HIS   1           HT2      HIS   1   9.512  -5.980  -0.324
    3    H3   HIS   1           HT3      HIS   1   8.255  -5.562  -1.375
    4    HA   HIS   1           HA       HIS   1   7.696  -5.489   1.050
    5    HB2  HIS   1           HB2      HIS   1   6.152  -5.832  -1.038
    6    HB3  HIS   1           HB1      HIS   1   5.974  -7.467  -0.410
    7    HD1  HIS   1           HD1      HIS   1   6.163  -4.423   1.798
    8    HD2  HIS   1           HD2      HIS   1   3.363  -7.177   0.442
    9    HE1  HIS   1           HE1      HIS   1   4.086  -3.990   3.148
   10    HE2  HIS   1           HE2      HIS   1   2.434  -5.727   2.372
   11    H    AIB   2           HN       AIB   2   8.301  -6.451   2.873
   12   HB11  AIB   2          HB11      AIB   2   9.311 -10.016   2.230
   13   HB12  AIB   2          HB12      AIB   2  10.153  -9.829   3.768
   14   HB13  AIB   2          HB13      AIB   2  10.406  -8.655   2.477
   15   HB21  AIB   2          HB21      AIB   2   7.287 -10.047   2.754
   16   HB22  AIB   2          HB22      AIB   2   6.423  -8.783   3.629
   17   HB23  AIB   2          HB23      AIB   2   7.398  -9.959   4.512
   18    H    GLU   3           HN       GLU   3  10.707  -7.380   4.195
   19    HA   GLU   3           HA       GLU   3  10.454  -7.534   6.997
   20    HB2  GLU   3           HB2      GLU   3  12.147  -5.554   5.471
   21    HB3  GLU   3           HB1      GLU   3  12.418  -6.158   7.100
   22    HG2  GLU   3           HG2      GLU   3  13.438  -8.009   6.378
   23    HG3  GLU   3           HG1      GLU   3  12.292  -8.248   5.060
   24    H    GLY   4           HN       GLY   4   9.479  -5.118   4.662
   25    HA2  GLY   4           HA2      GLY   4   8.846  -3.172   6.719
   26    HA3  GLY   4           HA1      GLY   4   8.590  -2.983   4.993
   27    H    LYS   5           HN       LYS   5   7.208  -5.705   5.013
   28    HA   LYS   5           HA       LYS   5   4.576  -4.793   5.104
   29    HB2  LYS   5           HB2      LYS   5   5.313  -6.859   3.938
   30    HB3  LYS   5           HB1      LYS   5   5.511  -7.641   5.501
   31    HG2  LYS   5           HG2      LYS   5   2.896  -6.524   5.374
   32    HG3  LYS   5           HG1      LYS   5   3.186  -7.459   3.907
   33    HD2  LYS   5           HD2      LYS   5   2.205  -8.857   5.643
   34    HD3  LYS   5           HD1      LYS   5   3.846  -9.386   5.269
   35    HE2  LYS   5           HE2      LYS   5   3.547  -9.422   7.650
   36    HE3  LYS   5           HE1      LYS   5   4.651  -8.112   7.239
   37    HZ1  LYS   5           HZ1      LYS   5   3.198  -6.817   8.424
   38    H    PHE   6           HN       PHE   6   6.514  -6.436   7.556
   39    HA   PHE   6           HA       PHE   6   4.736  -7.075   9.494
   40    HB2  PHE   6           HB2      PHE   6   7.445  -6.860   9.402
   41    HB3  PHE   6           HB1      PHE   6   7.052  -5.564  10.527
   42    HD1  PHE   6           HD2      PHE   6   6.449  -9.176   9.894
   43    HD2  PHE   6           HD1      PHE   6   6.665  -6.038  12.760
   44    HE1  PHE   6           HE2      PHE   6   6.233 -10.824  11.709
   45    HE2  PHE   6           HE1      PHE   6   6.451  -7.680  14.580
   46    HZ   PHE   6           HZ       PHE   6   6.233 -10.076  14.055
   47    H    THR   7           HN       THR   7   6.197  -3.852   9.123
   48    HA   THR   7           HA       THR   7   4.372  -2.704  11.043
   49    HB   THR   7           HB       THR   7   6.807  -1.988  10.666
   50    HG1  THR   7           HG1      THR   7   6.269   0.117  11.300
   51   HG21  THR   7          HG21      THR   7   5.982  -1.562   8.083
   52   HG22  THR   7          HG22      THR   7   7.441  -0.896   8.814
   53   HG23  THR   7          HG23      THR   7   5.963   0.064   8.765
   54    H    SER   8           HN       SER   8   4.570  -3.057   7.602
   55    HA   SER   8           HA       SER   8   2.963  -0.940   6.756
   56    HB2  SER   8           HB2      SER   8   4.329  -2.643   5.364
   57    HB3  SER   8           HB1      SER   8   2.878  -3.643   5.436
   58    HG   SER   8           HG       SER   8   1.963  -2.379   4.029
   59    H    GLU   9           HN       GLU   9   2.052  -4.232   7.745
   60    HA   GLU   9           HA       GLU   9  -0.761  -3.573   7.452
   61    HB2  GLU   9           HB2      GLU   9  -1.203  -5.894   7.981
   62    HB3  GLU   9           HB1      GLU   9   0.050  -5.792   6.752
   63    HG2  GLU   9           HG2      GLU   9   1.470  -5.838   9.113
   64    HG3  GLU   9           HG1      GLU   9   0.133  -6.948   9.408
   65    H    PHE  10           HN       PHE  10   1.592  -4.081  10.017
   66    HA   PHE  10           HA       PHE  10  -0.206  -4.237  12.174
   67    HB2  PHE  10           HB2      PHE  10   2.674  -3.681  11.842
   68    HB3  PHE  10           HB1      PHE  10   1.949  -3.000  13.292
   69    HD1  PHE  10           HD1      PHE  10   1.222  -6.198  11.537
   70    HD2  PHE  10           HD2      PHE  10   2.708  -4.300  15.044
   71    HE1  PHE  10           HE1      PHE  10   1.384  -8.388  12.649
   72    HE2  PHE  10           HE2      PHE  10   2.874  -6.486  16.162
   73    HZ   PHE  10           HZ       PHE  10   2.212  -8.533  14.964
   74    H    PH8  11           H        PH8  11   1.499  -1.450  10.783
   75    HA   PH8  11           HA       PH8  11  -0.421   0.317  12.149
   76    HZ   PH8  11           HZ       PH8  11   7.836   1.154  15.651
   77    HB   PH8  11           HB2      PH8  11   2.251   1.169  11.050
   78    HBA  PH8  11           HB1      PH8  11   1.224   2.024  12.193
   79    HD1  PH8  11           HD1      PH8  11   4.480   3.481  14.429
   80    HD2  PH8  11           HD2      PH8  11   4.141  -0.752  14.712
   81    HE1  PH8  11           HE1      PH8  11   6.829   3.345  15.148
   82    HE2  PH8  11           HE2      PH8  11   6.489  -0.896  15.432
   83    HI   PH8  11           HI2      PH8  11   1.715  -0.329  13.500
   84    HIA  PH8  11           HI1      PH8  11   3.236  -0.035  12.653
   85    HJ   PH8  11           HJ1      PH8  11   2.092   1.322  14.951
   86    HJA  PH8  11           HJ2      PH8  11   2.552   2.445  13.672
   87    HN1  NH2  12           H1       PHE  11   1.015  -0.576   9.115
   88    HN2  NH2  12           H2       PHE  11   0.049   0.447   8.115
  Start of MODEL    4
    1    H1   HIS   1           HT1      HIS   1   6.963  -5.363   1.791
    2    H2   HIS   1           HT2      HIS   1   7.107  -4.049   0.736
    3    H3   HIS   1           HT3      HIS   1   8.345  -4.387   1.838
    4    HA   HIS   1           HA       HIS   1   7.586  -5.869  -0.595
    5    HB2  HIS   1           HB2      HIS   1   9.427  -3.910  -0.129
    6    HB3  HIS   1           HB1      HIS   1  10.399  -5.354   0.135
    7    HD1  HIS   1           HD1      HIS   1   9.071  -3.217  -2.496
    8    HD2  HIS   1           HD2      HIS   1  10.412  -7.138  -2.185
    9    HE1  HIS   1           HE1      HIS   1   9.515  -3.965  -4.856
   10    HE2  HIS   1           HE2      HIS   1  10.406  -6.312  -4.636
   11    H    AIB   2           HN       AIB   2   8.645  -6.247   2.663
   12   HB11  AIB   2          HB11      AIB   2  11.211  -7.858   2.275
   13   HB12  AIB   2          HB12      AIB   2  10.505  -9.257   1.467
   14   HB13  AIB   2          HB13      AIB   2  11.012  -9.375   3.152
   15   HB21  AIB   2          HB21      AIB   2   8.488  -9.829   1.556
   16   HB22  AIB   2          HB22      AIB   2   7.225  -9.008   2.474
   17   HB23  AIB   2          HB23      AIB   2   8.285 -10.169   3.275
   18    H    GLU   3           HN       GLU   3  10.944  -7.068   4.239
   19    HA   GLU   3           HA       GLU   3  10.089  -7.945   6.822
   20    HB2  GLU   3           HB2      GLU   3  12.453  -7.114   5.914
   21    HB3  GLU   3           HB1      GLU   3  11.868  -5.575   6.533
   22    HG2  GLU   3           HG2      GLU   3  11.316  -7.216   8.616
   23    HG3  GLU   3           HG1      GLU   3  12.769  -7.969   7.962
   24    H    GLY   4           HN       GLY   4   9.513  -5.135   4.835
   25    HA2  GLY   4           HA2      GLY   4   8.467  -3.490   6.927
   26    HA3  GLY   4           HA1      GLY   4   8.295  -3.211   5.201
   27    H    LYS   5           HN       LYS   5   7.197  -6.181   5.299
   28    HA   LYS   5           HA       LYS   5   4.504  -5.513   5.031
   29    HB2  LYS   5           HB2      LYS   5   4.487  -7.577   4.185
   30    HB3  LYS   5           HB1      LYS   5   6.105  -7.849   4.807
   31    HG2  LYS   5           HG2      LYS   5   4.763  -9.620   5.597
   32    HG3  LYS   5           HG1      LYS   5   5.035  -8.555   6.975
   33    HD2  LYS   5           HD2      LYS   5   2.747  -7.512   5.946
   34    HD3  LYS   5           HD1      LYS   5   2.548  -9.221   5.555
   35    HE2  LYS   5           HE2      LYS   5   1.936  -9.617   7.652
   36    HE3  LYS   5           HE1      LYS   5   3.516  -9.070   8.209
   37    HZ1  LYS   5           HZ1      LYS   5   2.573  -6.844   8.425
   38    H    PHE   6           HN       PHE   6   6.247  -6.857   7.815
   39    HA   PHE   6           HA       PHE   6   4.131  -7.300   9.535
   40    HB2  PHE   6           HB2      PHE   6   6.996  -6.987   9.764
   41    HB3  PHE   6           HB1      PHE   6   6.184  -6.255  11.144
   42    HD1  PHE   6           HD1      PHE   6   5.617  -9.331   9.102
   43    HD2  PHE   6           HD2      PHE   6   6.184  -7.638  12.965
   44    HE1  PHE   6           HE1      PHE   6   5.343 -11.557  10.114
   45    HE2  PHE   6           HE2      PHE   6   5.912  -9.861  13.984
   46    HZ   PHE   6           HZ       PHE   6   5.491 -11.824  12.558
   47    H    THR   7           HN       THR   7   5.972  -4.297   9.071
   48    HA   THR   7           HA       THR   7   4.297  -2.827  10.889
   49    HB   THR   7           HB       THR   7   5.572  -0.830   9.993
   50    HG1  THR   7           HG1      THR   7   7.225  -2.787   8.763
   51   HG21  THR   7          HG21      THR   7   7.675  -2.713  10.816
   52   HG22  THR   7          HG22      THR   7   6.261  -2.673  11.869
   53   HG23  THR   7          HG23      THR   7   7.164  -1.192  11.549
   54    H    SER   8           HN       SER   8   4.209  -3.606   7.542
   55    HA   SER   8           HA       SER   8   2.835  -1.380   6.527
   56    HB2  SER   8           HB2      SER   8   2.518  -2.629   4.598
   57    HB3  SER   8           HB1      SER   8   3.889  -3.469   5.322
   58    HG   SER   8           HG       SER   8   2.570  -5.092   5.960
   59    H    GLU   9           HN       GLU   9   1.642  -4.402   7.950
   60    HA   GLU   9           HA       GLU   9  -1.109  -3.518   7.738
   61    HB2  GLU   9           HB2      GLU   9  -1.679  -5.681   8.705
   62    HB3  GLU   9           HB1      GLU   9  -0.555  -5.881   7.368
   63    HG2  GLU   9           HG2      GLU   9   1.133  -5.695   9.502
   64    HG3  GLU   9           HG1      GLU   9  -0.252  -6.536  10.196
   65    H    PHE  10           HN       PHE  10   1.357  -3.897  10.214
   66    HA   PHE  10           HA       PHE  10  -0.375  -3.396  12.422
   67    HB2  PHE  10           HB2      PHE  10   2.139  -4.370  12.216
   68    HB3  PHE  10           HB1      PHE  10   2.495  -2.711  12.687
   69    HD1  PHE  10           HD2      PHE  10   0.809  -1.877  14.660
   70    HD2  PHE  10           HD1      PHE  10   2.064  -5.877  13.928
   71    HE1  PHE  10           HE2      PHE  10   0.352  -2.447  17.009
   72    HE2  PHE  10           HE1      PHE  10   1.608  -6.454  16.276
   73    HZ   PHE  10           HZ       PHE  10   0.752  -4.738  17.820
   74    H    PH8  11           H        PH8  11   1.921  -1.395  10.604
   75    HA   PH8  11           HA       PH8  11   0.734   0.995  11.843
   76    HZ   PH8  11           HZ       PH8  11   1.178   6.826   7.056
   77    HB   PH8  11           HB2      PH8  11   3.135   0.784  12.224
   78    HBA  PH8  11           HB1      PH8  11   3.417   0.635  10.495
   79    HD1  PH8  11           HD1      PH8  11   3.247   5.587  10.571
   80    HD2  PH8  11           HD2      PH8  11   2.544   2.805   7.429
   81    HE1  PH8  11           HE1      PH8  11   2.103   7.342   9.280
   82    HE2  PH8  11           HE2      PH8  11   1.399   4.555   6.131
   83    HI   PH8  11           HI2      PH8  11   1.946   3.043  11.130
   84    HIA  PH8  11           HI1      PH8  11   3.479   2.960  12.000
   85    HJ   PH8  11           HJ1      PH8  11   3.781   2.142   9.244
   86    HJA  PH8  11           HJ2      PH8  11   4.647   3.379  10.152
   87    HN1  NH2  12           H1       PHE  11   1.425  -0.620   8.845
   88    HN2  NH2  12           H2       PHE  11   0.626   0.506   7.809
  Start of MODEL    5
    1    H1   HIS   1           HT1      HIS   1  12.332  -6.698   0.855
    2    H2   HIS   1           HT2      HIS   1  12.237  -5.260   1.740
    3    H3   HIS   1           HT3      HIS   1  12.201  -5.216   0.050
    4    HA   HIS   1           HA       HIS   1  10.012  -4.965   1.348
    5    HB2  HIS   1           HB2      HIS   1   8.835  -6.004  -0.519
    6    HB3  HIS   1           HB1      HIS   1  10.274  -5.178  -1.105
    7    HD1  HIS   1           HD1      HIS   1   8.515  -8.081  -1.803
    8    HD2  HIS   1           HD2      HIS   1  12.534  -7.346  -1.050
    9    HE1  HIS   1           HE1      HIS   1   9.752 -10.031  -2.798
   10    HE2  HIS   1           HE2      HIS   1  12.174  -9.610  -2.247
   11    H    AIB   2           HN       AIB   2   8.105  -6.890   1.072
   12   HB11  AIB   2          HB11      AIB   2   9.338  -9.794   1.180
   13   HB12  AIB   2          HB12      AIB   2   8.374 -10.656   2.379
   14   HB13  AIB   2          HB13      AIB   2   9.815  -9.769   2.877
   15   HB21  AIB   2          HB21      AIB   2   6.216  -7.908   1.714
   16   HB22  AIB   2          HB22      AIB   2   6.195  -9.391   2.668
   17   HB23  AIB   2          HB23      AIB   2   6.792  -9.419   1.009
   18    H    GLU   3           HN       GLU   3  10.088  -8.179   3.997
   19    HA   GLU   3           HA       GLU   3   8.840  -8.494   6.483
   20    HB2  GLU   3           HB2      GLU   3  11.311  -6.853   5.904
   21    HB3  GLU   3           HB1      GLU   3  10.857  -7.564   7.447
   22    HG2  GLU   3           HG2      GLU   3  11.524  -9.646   6.847
   23    HG3  GLU   3           HG1      GLU   3  11.144  -9.399   5.143
   24    H    GLY   4           HN       GLY   4   9.138  -5.721   4.388
   25    HA2  GLY   4           HA2      GLY   4   8.576  -3.693   6.259
   26    HA3  GLY   4           HA1      GLY   4   8.295  -3.591   4.528
   27    H    LYS   5           HN       LYS   5   6.482  -5.909   4.538
   28    HA   LYS   5           HA       LYS   5   4.057  -4.554   4.854
   29    HB2  LYS   5           HB2      LYS   5   3.095  -6.418   3.983
   30    HB3  LYS   5           HB1      LYS   5   4.762  -6.831   3.616
   31    HG2  LYS   5           HG2      LYS   5   4.126  -8.780   4.569
   32    HG3  LYS   5           HG1      LYS   5   4.613  -7.929   6.035
   33    HD2  LYS   5           HD2      LYS   5   1.959  -7.178   5.611
   34    HD3  LYS   5           HD1      LYS   5   2.007  -8.902   5.242
   35    HE2  LYS   5           HE2      LYS   5   1.947  -9.321   7.422
   36    HE3  LYS   5           HE1      LYS   5   3.531  -8.562   7.576
   37    HZ1  LYS   5           HZ1      LYS   5   2.444  -6.525   8.178
   38    H    PHE   6           HN       PHE   6   5.941  -6.442   7.095
   39    HA   PHE   6           HA       PHE   6   4.095  -7.127   9.021
   40    HB2  PHE   6           HB2      PHE   6   6.723  -7.429   8.870
   41    HB3  PHE   6           HB1      PHE   6   6.715  -6.020   9.925
   42    HD1  PHE   6           HD2      PHE   6   5.485  -9.493   9.592
   43    HD2  PHE   6           HD1      PHE   6   6.241  -6.225  12.211
   44    HE1  PHE   6           HE2      PHE   6   5.073 -10.954  11.529
   45    HE2  PHE   6           HE1      PHE   6   5.832  -7.680  14.152
   46    HZ   PHE   6           HZ       PHE   6   5.246 -10.048  13.812
   47    H    THR   7           HN       THR   7   5.874  -4.060   8.742
   48    HA   THR   7           HA       THR   7   4.454  -2.873  10.942
   49    HB   THR   7           HB       THR   7   5.865  -1.103   9.033
   50    HG1  THR   7           HG1      THR   7   7.911  -1.881   9.951
   51   HG21  THR   7          HG21      THR   7   5.947  -1.494  12.026
   52   HG22  THR   7          HG22      THR   7   5.064  -0.243  11.150
   53   HG23  THR   7          HG23      THR   7   6.828  -0.244  11.147
   54    H    SER   8           HN       SER   8   4.072  -3.050   7.493
   55    HA   SER   8           HA       SER   8   2.496  -0.803   7.014
   56    HB2  SER   8           HB2      SER   8   1.934  -1.786   4.966
   57    HB3  SER   8           HB1      SER   8   3.473  -2.553   5.359
   58    HG   SER   8           HG       SER   8   0.954  -3.640   5.177
   59    H    GLU   9           HN       GLU   9   1.580  -4.020   8.170
   60    HA   GLU   9           HA       GLU   9  -1.217  -3.233   8.344
   61    HB2  GLU   9           HB2      GLU   9  -1.685  -5.519   8.878
   62    HB3  GLU   9           HB1      GLU   9  -0.542  -5.507   7.543
   63    HG2  GLU   9           HG2      GLU   9   1.140  -5.624   9.666
   64    HG3  GLU   9           HG1      GLU   9  -0.249  -6.523  10.276
   65    H    PHE  10           HN       PHE  10   1.556  -3.707  10.404
   66    HA   PHE  10           HA       PHE  10  -0.053  -3.464  12.825
   67    HB2  PHE  10           HB2      PHE  10   2.281  -4.825  12.263
   68    HB3  PHE  10           HB1      PHE  10   2.857  -3.419  13.152
   69    HD1  PHE  10           HD2      PHE  10  -0.233  -5.470  13.507
   70    HD2  PHE  10           HD1      PHE  10   3.382  -4.099  15.286
   71    HE1  PHE  10           HE2      PHE  10  -0.866  -6.556  15.622
   72    HE2  PHE  10           HE1      PHE  10   2.756  -5.184  17.404
   73    HZ   PHE  10           HZ       PHE  10   0.629  -6.414  17.574
   74    H    PH8  11           H        PH8  11   0.447  -1.276  10.769
   75    HA   PH8  11           HA       PH8  11   0.393   0.930  12.427
   76    HZ   PH8  11           HZ       PH8  11   2.623   7.626  15.283
   77    HB   PH8  11           HB2      PH8  11   2.986  -0.057  12.347
   78    HBA  PH8  11           HB1      PH8  11   3.008   1.242  11.163
   79    HD1  PH8  11           HD1      PH8  11   3.024   3.384  15.407
   80    HD2  PH8  11           HD2      PH8  11   3.588   5.465  11.738
   81    HE1  PH8  11           HE1      PH8  11   2.568   5.515  16.550
   82    HE2  PH8  11           HE2      PH8  11   3.134   7.600  12.874
   83    HI   PH8  11           HI2      PH8  11   1.663   2.314  13.345
   84    HIA  PH8  11           HI1      PH8  11   2.980   1.371  14.046
   85    HJ   PH8  11           HJ1      PH8  11   3.568   3.151  11.734
   86    HJA  PH8  11           HJ2      PH8  11   4.609   2.659  13.069
   87    HN1  NH2  12           H1       PHE  11   1.444  -0.373   9.356
   88    HN2  NH2  12           H2       PHE  11   0.755   0.862   8.366
  Start of MODEL    6
    1    H1   HIS   1           HT1      HIS   1  12.236  -7.107  -0.872
    2    H2   HIS   1           HT2      HIS   1  11.778  -6.758   0.718
    3    H3   HIS   1           HT3      HIS   1  10.748  -6.362  -0.564
    4    HA   HIS   1           HA       HIS   1  10.617  -8.778  -1.104
    5    HB2  HIS   1           HB2      HIS   1  11.730  -9.091   1.688
    6    HB3  HIS   1           HB1      HIS   1  11.387 -10.358   0.516
    7    HD1  HIS   1           HD1      HIS   1  13.687  -7.330   0.761
    8    HD2  HIS   1           HD2      HIS   1  13.602 -11.185  -0.789
    9    HE1  HIS   1           HE1      HIS   1  15.971  -7.711  -0.220
   10    HE2  HIS   1           HE2      HIS   1  15.925 -10.083  -1.068
   11    H    AIB   2           HN       AIB   2  10.378  -7.822   2.326
   12   HB11  AIB   2          HB11      AIB   2   6.875  -9.209   3.575
   13   HB12  AIB   2          HB12      AIB   2   8.218  -9.991   2.742
   14   HB13  AIB   2          HB13      AIB   2   6.931  -9.223   1.813
   15   HB21  AIB   2          HB21      AIB   2   7.697  -5.817   2.525
   16   HB22  AIB   2          HB22      AIB   2   6.370  -6.974   2.446
   17   HB23  AIB   2          HB23      AIB   2   7.463  -6.791   1.075
   18    H    GLU   3           HN       GLU   3  10.202  -6.373   3.516
   19    HA   GLU   3           HA       GLU   3  10.205  -7.147   6.268
   20    HB2  GLU   3           HB2      GLU   3  11.860  -5.242   6.481
   21    HB3  GLU   3           HB1      GLU   3  12.300  -6.515   5.350
   22    HG2  GLU   3           HG2      GLU   3  12.346  -5.109   3.631
   23    HG3  GLU   3           HG1      GLU   3  10.799  -4.388   4.074
   24    H    GLY   4           HN       GLY   4   8.786  -4.557   4.411
   25    HA2  GLY   4           HA2      GLY   4   7.998  -3.122   6.830
   26    HA3  GLY   4           HA1      GLY   4   7.767  -2.575   5.176
   27    H    LYS   5           HN       LYS   5   6.806  -5.745   5.281
   28    HA   LYS   5           HA       LYS   5   4.067  -5.079   4.988
   29    HB2  LYS   5           HB2      LYS   5   4.197  -7.027   3.898
   30    HB3  LYS   5           HB1      LYS   5   5.739  -7.401   4.646
   31    HG2  LYS   5           HG2      LYS   5   4.207  -9.179   5.096
   32    HG3  LYS   5           HG1      LYS   5   4.513  -8.313   6.602
   33    HD2  LYS   5           HD2      LYS   5   2.351  -6.968   5.687
   34    HD3  LYS   5           HD1      LYS   5   2.033  -8.576   5.032
   35    HE2  LYS   5           HE2      LYS   5   1.304  -9.223   7.027
   36    HE3  LYS   5           HE1      LYS   5   2.907  -8.923   7.695
   37    HZ1  LYS   5           HZ1      LYS   5   2.172  -6.713   8.302
   38    H    PHE   6           HN       PHE   6   5.857  -6.756   7.569
   39    HA   PHE   6           HA       PHE   6   3.768  -7.313   9.283
   40    HB2  PHE   6           HB2      PHE   6   6.675  -6.936   9.558
   41    HB3  PHE   6           HB1      PHE   6   5.760  -6.678  11.040
   42    HD1  PHE   6           HD1      PHE   6   6.666  -9.119   8.454
   43    HD2  PHE   6           HD2      PHE   6   4.684  -8.488  12.167
   44    HE1  PHE   6           HE1      PHE   6   6.553 -11.552   8.803
   45    HE2  PHE   6           HE2      PHE   6   4.569 -10.920  12.523
   46    HZ   PHE   6           HZ       PHE   6   5.505 -12.455  10.840
   47    H    THR   7           HN       THR   7   5.733  -4.352   9.158
   48    HA   THR   7           HA       THR   7   4.117  -3.059  11.159
   49    HB   THR   7           HB       THR   7   5.908  -1.415   9.464
   50    HG1  THR   7           HG1      THR   7   6.907  -3.401  11.254
   51   HG21  THR   7          HG21      THR   7   6.189  -0.203  11.374
   52   HG22  THR   7          HG22      THR   7   6.140  -1.625  12.415
   53   HG23  THR   7          HG23      THR   7   4.643  -0.954  11.769
   54    H    SER   8           HN       SER   8   4.041  -3.365   7.732
   55    HA   SER   8           HA       SER   8   2.795  -0.974   6.998
   56    HB2  SER   8           HB2      SER   8   3.558  -2.294   5.213
   57    HB3  SER   8           HB1      SER   8   2.772  -3.746   5.830
   58    HG   SER   8           HG       SER   8   0.806  -2.941   5.194
   59    H    GLU   9           HN       GLU   9   1.390  -4.064   8.039
   60    HA   GLU   9           HA       GLU   9  -1.286  -2.946   7.988
   61    HB2  GLU   9           HB2      GLU   9  -2.024  -5.180   8.636
   62    HB3  GLU   9           HB1      GLU   9  -0.932  -5.263   7.261
   63    HG2  GLU   9           HG2      GLU   9   0.778  -5.529   9.375
   64    HG3  GLU   9           HG1      GLU   9  -0.664  -6.370   9.944
   65    H    PHE  10           HN       PHE  10   1.145  -3.898  10.344
   66    HA   PHE  10           HA       PHE  10  -0.499  -3.639  12.640
   67    HB2  PHE  10           HB2      PHE  10   2.437  -3.804  12.126
   68    HB3  PHE  10           HB1      PHE  10   1.903  -3.228  13.701
   69    HD1  PHE  10           HD2      PHE  10   0.446  -5.848  11.501
   70    HD2  PHE  10           HD1      PHE  10   2.378  -4.940  15.182
   71    HE1  PHE  10           HE2      PHE  10   0.129  -8.174  12.236
   72    HE2  PHE  10           HE1      PHE  10   2.067  -7.265  15.924
   73    HZ   PHE  10           HZ       PHE  10   0.940  -8.886  14.450
   74    H    PH8  11           H        PH8  11   1.855  -1.463  11.117
   75    HA   PH8  11           HA       PH8  11   0.730   0.759  12.683
   76    HZ   PH8  11           HZ       PH8  11   5.852   7.138  14.851
   77    HB   PH8  11           HB2      PH8  11   3.133   0.393  13.015
   78    HBA  PH8  11           HB1      PH8  11   3.402   0.545  11.284
   79    HD1  PH8  11           HD1      PH8  11   3.061   5.108  12.348
   80    HD2  PH8  11           HD2      PH8  11   4.608   3.175  15.810
   81    HE1  PH8  11           HE1      PH8  11   4.404   7.105  12.859
   82    HE2  PH8  11           HE2      PH8  11   5.953   5.169  16.327
   83    HI   PH8  11           HI2      PH8  11   3.924   2.659  11.855
   84    HIA  PH8  11           HI1      PH8  11   2.177   2.880  11.738
   85    HJ   PH8  11           HJ1      PH8  11   3.292   1.971  14.335
   86    HJA  PH8  11           HJ2      PH8  11   1.898   2.996  14.000
   87    HN1  NH2  12           H1       PHE  11   1.388  -0.429   9.486
   88    HN2  NH2  12           H2       PHE  11   0.634   0.861   8.620
  Start of MODEL    7
    1    H1   HIS   1           HT1      HIS   1  12.006 -11.497   2.635
    2    H2   HIS   1           HT2      HIS   1  10.401 -11.177   3.063
    3    H3   HIS   1           HT3      HIS   1  11.664 -10.401   3.878
    4    HA   HIS   1           HA       HIS   1  12.183  -9.037   2.097
    5    HB2  HIS   1           HB2      HIS   1  10.803 -11.201   0.576
    6    HB3  HIS   1           HB1      HIS   1  10.803  -9.582  -0.116
    7    HD1  HIS   1           HD1      HIS   1  13.332 -12.086   1.231
    8    HD2  HIS   1           HD2      HIS   1  13.018  -9.038  -1.576
    9    HE1  HIS   1           HE1      HIS   1  15.525 -12.077   0.001
   10    HE2  HIS   1           HE2      HIS   1  15.342 -10.171  -1.636
   11    H    AIB   2           HN       AIB   2  11.026  -7.187   1.443
   12   HB11  AIB   2          HB11      AIB   2   7.321  -7.783   1.636
   13   HB12  AIB   2          HB12      AIB   2   8.257  -7.475   0.173
   14   HB13  AIB   2          HB13      AIB   2   7.250  -6.201   0.859
   15   HB21  AIB   2          HB21      AIB   2   8.590  -4.645   1.149
   16   HB22  AIB   2          HB22      AIB   2  10.118  -5.316   0.577
   17   HB23  AIB   2          HB23      AIB   2   9.994  -4.677   2.216
   18    H    GLU   3           HN       GLU   3  10.403  -5.679   3.888
   19    HA   GLU   3           HA       GLU   3   8.865  -6.770   6.019
   20    HB2  GLU   3           HB2      GLU   3  10.845  -4.503   6.224
   21    HB3  GLU   3           HB1      GLU   3  10.375  -5.637   7.483
   22    HG2  GLU   3           HG2      GLU   3  11.350  -7.203   5.381
   23    HG3  GLU   3           HG1      GLU   3  12.460  -5.841   5.523
   24    H    GLY   4           HN       GLY   4   8.816  -3.758   4.270
   25    HA2  GLY   4           HA2      GLY   4   7.495  -2.108   6.087
   26    HA3  GLY   4           HA1      GLY   4   7.368  -1.979   4.340
   27    H    LYS   5           HN       LYS   5   6.276  -4.786   4.246
   28    HA   LYS   5           HA       LYS   5   3.525  -4.078   4.360
   29    HB2  LYS   5           HB2      LYS   5   3.814  -5.656   2.738
   30    HB3  LYS   5           HB1      LYS   5   5.115  -6.460   3.600
   31    HG2  LYS   5           HG2      LYS   5   3.071  -7.838   3.291
   32    HG3  LYS   5           HG1      LYS   5   3.572  -7.653   4.971
   33    HD2  LYS   5           HD2      LYS   5   1.808  -5.522   4.395
   34    HD3  LYS   5           HD1      LYS   5   1.070  -6.991   3.752
   35    HE2  LYS   5           HE2      LYS   5   0.795  -7.916   5.805
   36    HE3  LYS   5           HE1      LYS   5   2.259  -7.180   6.451
   37    HZ1  LYS   5           HZ1      LYS   5   1.005  -5.402   7.180
   38    H    PHE   6           HN       PHE   6   5.301  -6.628   6.118
   39    HA   PHE   6           HA       PHE   6   3.427  -7.402   7.930
   40    HB2  PHE   6           HB2      PHE   6   6.403  -7.069   8.230
   41    HB3  PHE   6           HB1      PHE   6   5.417  -7.721   9.534
   42    HD1  PHE   6           HD2      PHE   6   6.656  -8.293   6.128
   43    HD2  PHE   6           HD1      PHE   6   4.497  -9.925   9.412
   44    HE1  PHE   6           HE2      PHE   6   6.789 -10.524   5.100
   45    HE2  PHE   6           HE1      PHE   6   4.626 -12.160   8.390
   46    HZ   PHE   6           HZ       PHE   6   5.772 -12.461   6.231
   47    H    THR   7           HN       THR   7   5.446  -4.520   8.095
   48    HA   THR   7           HA       THR   7   4.315  -3.748  10.646
   49    HB   THR   7           HB       THR   7   6.701  -3.297  10.168
   50    HG1  THR   7           HG1      THR   7   6.636  -1.163  10.973
   51   HG21  THR   7          HG21      THR   7   5.850  -1.084   8.333
   52   HG22  THR   7          HG22      THR   7   6.155  -2.703   7.703
   53   HG23  THR   7          HG23      THR   7   7.441  -1.821   8.528
   54    H    SER   8           HN       SER   8   3.931  -2.964   7.265
   55    HA   SER   8           HA       SER   8   2.678  -0.515   7.360
   56    HB2  SER   8           HB2      SER   8   2.504  -2.867   5.548
   57    HB3  SER   8           HB1      SER   8   1.225  -1.661   5.413
   58    HG   SER   8           HG       SER   8   2.726  -0.128   4.904
   59    H    GLU   9           HN       GLU   9   1.392  -3.686   8.134
   60    HA   GLU   9           HA       GLU   9  -1.236  -2.543   8.710
   61    HB2  GLU   9           HB2      GLU   9  -0.271  -5.402   8.659
   62    HB3  GLU   9           HB1      GLU   9  -1.911  -4.918   9.066
   63    HG2  GLU   9           HG2      GLU   9  -2.473  -4.808   6.934
   64    HG3  GLU   9           HG1      GLU   9  -1.128  -3.728   6.579
   65    H    PHE  10           HN       PHE  10   1.357  -4.351  10.306
   66    HA   PHE  10           HA       PHE  10   0.203  -4.530  12.845
   67    HB2  PHE  10           HB2      PHE  10   2.970  -4.663  11.769
   68    HB3  PHE  10           HB1      PHE  10   2.801  -4.393  13.500
   69    HD1  PHE  10           HD2      PHE  10   0.727  -6.458  11.205
   70    HD2  PHE  10           HD1      PHE  10   3.429  -6.386  14.492
   71    HE1  PHE  10           HE2      PHE  10   0.374  -8.869  11.543
   72    HE2  PHE  10           HE1      PHE  10   3.082  -8.798  14.835
   73    HZ   PHE  10           HZ       PHE  10   1.552 -10.042  13.360
   74    H    PH8  11           H        PH8  11   1.751  -1.878  11.221
   75    HA   PH8  11           HA       PH8  11   0.899  -0.068  13.306
   76    HZ   PH8  11           HZ       PH8  11   5.374   4.955  17.449
   77    HB   PH8  11           HB2      PH8  11   3.693  -0.885  13.000
   78    HBA  PH8  11           HB1      PH8  11   3.473   0.857  12.930
   79    HD1  PH8  11           HD1      PH8  11   4.085   2.501  14.210
   80    HD2  PH8  11           HD2      PH8  11   5.229   0.719  17.901
   81    HE1  PH8  11           HE1      PH8  11   4.562   4.731  15.134
   82    HE2  PH8  11           HE2      PH8  11   5.707   2.945  18.833
   83    HI   PH8  11           HI2      PH8  11   2.363   0.835  15.082
   84    HIA  PH8  11           HI1      PH8  11   2.485  -0.924  15.148
   85    HJ   PH8  11           HJ1      PH8  11   5.080  -0.119  14.678
   86    HJA  PH8  11           HJ2      PH8  11   4.409  -0.621  16.228
   87    HN1  NH2  12           H1       PHE  11   0.375  -0.606  10.461
   88    HN2  NH2  12           H2       PHE  11   0.688   0.875   9.629
  Start of MODEL    8
    1    H1   HIS   1           HT1      HIS   1   9.206 -11.031  -0.295
    2    H2   HIS   1           HT2      HIS   1   9.340  -9.379  -0.631
    3    H3   HIS   1           HT3      HIS   1   8.220  -9.919   0.515
    4    HA   HIS   1           HA       HIS   1   9.971 -10.653   1.969
    5    HB2  HIS   1           HB2      HIS   1  11.837  -9.504  -0.118
    6    HB3  HIS   1           HB1      HIS   1  12.299 -10.301   1.382
    7    HD1  HIS   1           HD1      HIS   1  10.456 -12.786   1.173
    8    HD2  HIS   1           HD2      HIS   1  12.794 -11.308  -1.929
    9    HE1  HIS   1           HE1      HIS   1  10.820 -14.730  -0.380
   10    HE2  HIS   1           HE2      HIS   1  12.299 -13.831  -2.211
   11    H    AIB   2           HN       AIB   2   8.635  -7.997   0.668
   12   HB11  AIB   2          HB11      AIB   2   8.169  -4.527   1.270
   13   HB12  AIB   2          HB12      AIB   2   7.113  -5.917   1.517
   14   HB13  AIB   2          HB13      AIB   2   8.107  -5.812   0.065
   15   HB21  AIB   2          HB21      AIB   2  10.486  -5.272   0.502
   16   HB22  AIB   2          HB22      AIB   2  11.317  -6.213   1.740
   17   HB23  AIB   2          HB23      AIB   2  10.533  -4.693   2.167
   18    H    GLU   3           HN       GLU   3  10.864  -6.523   3.744
   19    HA   GLU   3           HA       GLU   3   9.402  -7.432   5.868
   20    HB2  GLU   3           HB2      GLU   3  11.106  -6.497   7.321
   21    HB3  GLU   3           HB1      GLU   3  11.853  -7.154   5.872
   22    HG2  GLU   3           HG2      GLU   3  12.952  -5.216   5.810
   23    HG3  GLU   3           HG1      GLU   3  11.454  -4.571   5.139
   24    H    GLY   4           HN       GLY   4   9.417  -4.217   4.528
   25    HA2  GLY   4           HA2      GLY   4   8.429  -2.724   6.655
   26    HA3  GLY   4           HA1      GLY   4   8.103  -2.385   4.962
   27    H    LYS   5           HN       LYS   5   6.785  -5.037   4.630
   28    HA   LYS   5           HA       LYS   5   4.139  -4.269   4.984
   29    HB2  LYS   5           HB2      LYS   5   4.395  -5.986   3.453
   30    HB3  LYS   5           HB1      LYS   5   5.500  -6.883   4.483
   31    HG2  LYS   5           HG2      LYS   5   2.679  -6.586   5.375
   32    HG3  LYS   5           HG1      LYS   5   3.033  -7.702   4.054
   33    HD2  LYS   5           HD2      LYS   5   4.256  -9.109   5.387
   34    HD3  LYS   5           HD1      LYS   5   4.728  -7.825   6.497
   35    HE2  LYS   5           HE2      LYS   5   1.993  -9.077   6.294
   36    HE3  LYS   5           HE1      LYS   5   3.184  -9.400   7.550
   37    HZ1  LYS   5           HZ1      LYS   5   2.919  -6.867   7.993
   38    H    PHE   6           HN       PHE   6   6.271  -6.090   7.110
   39    HA   PHE   6           HA       PHE   6   4.557  -7.144   8.953
   40    HB2  PHE   6           HB2      PHE   6   7.228  -6.930   8.825
   41    HB3  PHE   6           HB1      PHE   6   6.915  -5.730  10.074
   42    HD1  PHE   6           HD2      PHE   6   5.027  -6.664  11.829
   43    HD2  PHE   6           HD1      PHE   6   7.818  -8.990   9.614
   44    HE1  PHE   6           HE2      PHE   6   4.865  -8.451  13.512
   45    HE2  PHE   6           HE1      PHE   6   7.661 -10.783  11.293
   46    HZ   PHE   6           HZ       PHE   6   6.184 -10.514  13.245
   47    H    THR   7           HN       THR   7   5.920  -3.857   9.084
   48    HA   THR   7           HA       THR   7   4.118  -3.142  11.220
   49    HB   THR   7           HB       THR   7   5.429  -0.840  10.112
   50    HG1  THR   7           HG1      THR   7   7.108  -1.912   9.305
   51   HG21  THR   7          HG21      THR   7   5.955  -2.393  12.649
   52   HG22  THR   7          HG22      THR   7   4.739  -1.132  12.456
   53   HG23  THR   7          HG23      THR   7   6.451  -0.733  12.322
   54    H    SER   8           HN       SER   8   4.362  -2.654   7.764
   55    HA   SER   8           HA       SER   8   2.699  -0.510   7.333
   56    HB2  SER   8           HB2      SER   8   2.747  -3.072   5.719
   57    HB3  SER   8           HB1      SER   8   2.162  -1.507   5.158
   58    HG   SER   8           HG       SER   8   4.307  -1.897   4.484
   59    H    GLU   9           HN       GLU   9   1.808  -3.858   7.995
   60    HA   GLU   9           HA       GLU   9  -1.025  -3.219   7.934
   61    HB2  GLU   9           HB2      GLU   9  -1.375  -5.599   8.311
   62    HB3  GLU   9           HB1      GLU   9  -0.244  -5.351   6.988
   63    HG2  GLU   9           HG2      GLU   9   1.525  -5.583   8.936
   64    HG3  GLU   9           HG1      GLU   9   0.208  -6.481   9.690
   65    H    PHE  10           HN       PHE  10   1.469  -4.139  10.258
   66    HA   PHE  10           HA       PHE  10  -0.103  -4.481  12.524
   67    HB2  PHE  10           HB2      PHE  10   2.418  -4.856  12.240
   68    HB3  PHE  10           HB1      PHE  10   2.597  -3.140  12.587
   69    HD1  PHE  10           HD2      PHE  10   0.634  -5.975  14.025
   70    HD2  PHE  10           HD1      PHE  10   3.261  -2.702  14.727
   71    HE1  PHE  10           HE2      PHE  10   0.592  -6.464  16.436
   72    HE2  PHE  10           HE1      PHE  10   3.224  -3.184  17.139
   73    HZ   PHE  10           HZ       PHE  10   1.887  -5.067  17.997
   74    H    PH8  11           H        PH8  11   1.389  -1.517  11.272
   75    HA   PH8  11           HA       PH8  11  -0.386   0.039  13.035
   76    HZ   PH8  11           HZ       PH8  11  -0.795   3.489  17.512
   77    HB   PH8  11           HB2      PH8  11   2.115   1.115  11.754
   78    HBA  PH8  11           HB1      PH8  11   1.230   1.753  13.132
   79    HD1  PH8  11           HD1      PH8  11  -0.706  -0.474  15.946
   80    HD2  PH8  11           HD2      PH8  11   2.623   2.112  15.368
   81    HE1  PH8  11           HE1      PH8  11  -1.877   1.302  17.181
   82    HE2  PH8  11           HE2      PH8  11   1.459   3.894  16.603
   83    HI   PH8  11           HI2      PH8  11   2.895  -0.753  13.061
   84    HIA  PH8  11           HI1      PH8  11   3.282   0.759  13.885
   85    HJ   PH8  11           HJ1      PH8  11   2.463  -0.847  15.488
   86    HJA  PH8  11           HJ2      PH8  11   1.016  -1.124  14.521
   87    HN1  NH2  12           H1       PHE  11   0.756  -0.446   9.784
   88    HN2  NH2  12           H2       PHE  11  -0.339   0.642   9.011
  Start of MODEL    9
    1    H1   HIS   1           HT1      HIS   1  10.315 -12.211   3.184
    2    H2   HIS   1           HT2      HIS   1   8.670 -11.990   2.860
    3    H3   HIS   1           HT3      HIS   1   9.357 -11.311   4.249
    4    HA   HIS   1           HA       HIS   1  10.860 -10.020   2.697
    5    HB2  HIS   1           HB2      HIS   1   8.648 -10.685   0.749
    6    HB3  HIS   1           HB1      HIS   1  10.127  -9.785   0.428
    7    HD1  HIS   1           HD1      HIS   1   8.845 -12.767  -0.572
    8    HD2  HIS   1           HD2      HIS   1  12.376 -11.846   1.414
    9    HE1  HIS   1           HE1      HIS   1  10.387 -14.704  -1.011
   10    HE2  HIS   1           HE2      HIS   1  12.491 -14.160   0.266
   11    H    AIB   2           HN       AIB   2   9.730  -7.981   1.487
   12   HB11  AIB   2          HB11      AIB   2   6.660  -7.909   1.483
   13   HB12  AIB   2          HB12      AIB   2   6.213  -6.294   2.033
   14   HB13  AIB   2          HB13      AIB   2   6.370  -7.610   3.196
   15   HB21  AIB   2          HB21      AIB   2   9.447  -5.210   1.847
   16   HB22  AIB   2          HB22      AIB   2   7.743  -5.059   1.413
   17   HB23  AIB   2          HB23      AIB   2   8.785  -6.171   0.525
   18    H    GLU   3           HN       GLU   3  10.401  -6.027   3.502
   19    HA   GLU   3           HA       GLU   3   9.841  -6.301   6.235
   20    HB2  GLU   3           HB2      GLU   3  11.869  -4.736   4.675
   21    HB3  GLU   3           HB1      GLU   3  11.741  -4.516   6.414
   22    HG2  GLU   3           HG2      GLU   3  12.076  -7.226   5.179
   23    HG3  GLU   3           HG1      GLU   3  13.452  -6.190   5.559
   24    H    GLY   4           HN       GLY   4   9.122  -3.750   3.971
   25    HA2  GLY   4           HA2      GLY   4   8.453  -1.829   6.033
   26    HA3  GLY   4           HA1      GLY   4   8.256  -1.615   4.300
   27    H    LYS   5           HN       LYS   5   6.755  -4.115   3.988
   28    HA   LYS   5           HA       LYS   5   4.152  -3.064   4.467
   29    HB2  LYS   5           HB2      LYS   5   4.637  -4.458   2.515
   30    HB3  LYS   5           HB1      LYS   5   5.003  -5.820   3.565
   31    HG2  LYS   5           HG2      LYS   5   2.389  -4.765   4.148
   32    HG3  LYS   5           HG1      LYS   5   2.540  -5.158   2.435
   33    HD2  LYS   5           HD2      LYS   5   1.866  -7.187   3.265
   34    HD3  LYS   5           HD1      LYS   5   3.617  -7.368   3.371
   35    HE2  LYS   5           HE2      LYS   5   2.305  -8.078   5.409
   36    HE3  LYS   5           HE1      LYS   5   3.617  -6.940   5.693
   37    HZ1  LYS   5           HZ1      LYS   5   2.037  -5.573   6.608
   38    H    PHE   6           HN       PHE   6   6.021  -5.725   5.882
   39    HA   PHE   6           HA       PHE   6   4.213  -6.937   7.504
   40    HB2  PHE   6           HB2      PHE   6   6.987  -6.891   7.324
   41    HB3  PHE   6           HB1      PHE   6   6.661  -6.425   8.990
   42    HD1  PHE   6           HD2      PHE   6   4.267  -7.982   9.615
   43    HD2  PHE   6           HD1      PHE   6   7.747  -9.071   7.422
   44    HE1  PHE   6           HE2      PHE   6   3.895 -10.343  10.204
   45    HE2  PHE   6           HE1      PHE   6   7.381 -11.433   8.006
   46    HZ   PHE   6           HZ       PHE   6   5.453 -12.071   9.399
   47    H    THR   7           HN       THR   7   5.710  -3.796   8.057
   48    HA   THR   7           HA       THR   7   4.397  -3.564  10.636
   49    HB   THR   7           HB       THR   7   5.802  -1.230   9.440
   50    HG1  THR   7           HG1      THR   7   7.101  -3.607  10.329
   51   HG21  THR   7          HG21      THR   7   6.774  -1.602  11.948
   52   HG22  THR   7          HG22      THR   7   5.173  -2.327  12.095
   53   HG23  THR   7          HG23      THR   7   5.337  -0.652  11.570
   54    H    SER   8           HN       SER   8   4.134  -2.258   7.385
   55    HA   SER   8           HA       SER   8   2.400  -0.142   7.814
   56    HB2  SER   8           HB2      SER   8   3.134  -1.842   5.561
   57    HB3  SER   8           HB1      SER   8   1.459  -1.305   5.467
   58    HG   SER   8           HG       SER   8   3.601   0.468   5.989
   59    H    GLU   9           HN       GLU   9   1.831  -3.560   7.962
   60    HA   GLU   9           HA       GLU   9  -1.056  -3.193   8.173
   61    HB2  GLU   9           HB2      GLU   9   0.649  -5.678   7.994
   62    HB3  GLU   9           HB1      GLU   9  -1.102  -5.694   8.165
   63    HG2  GLU   9           HG2      GLU   9  -1.443  -5.191   6.016
   64    HG3  GLU   9           HG1      GLU   9  -0.116  -4.038   5.963
   65    H    PHE  10           HN       PHE  10   1.574  -4.764   9.972
   66    HA   PHE  10           HA       PHE  10   0.125  -5.416  12.262
   67    HB2  PHE  10           HB2      PHE  10   2.184  -6.430  12.289
   68    HB3  PHE  10           HB1      PHE  10   3.006  -5.026  11.624
   69    HD1  PHE  10           HD2      PHE  10   1.165  -5.966  14.737
   70    HD2  PHE  10           HD1      PHE  10   4.496  -3.965  13.000
   71    HE1  PHE  10           HE2      PHE  10   1.989  -5.393  16.984
   72    HE2  PHE  10           HE1      PHE  10   5.325  -3.389  15.244
   73    HZ   PHE  10           HZ       PHE  10   4.071  -4.103  17.239
   74    H    PH8  11           H        PH8  11   1.563  -2.401  11.250
   75    HA   PH8  11           HA       PH8  11   0.141  -1.020  13.378
   76    HZ   PH8  11           HZ       PH8  11  -0.350   0.355  20.646
   77    HB   PH8  11           HB2      PH8  11   2.845  -1.569  13.678
   78    HBA  PH8  11           HB1      PH8  11   2.825   0.081  13.069
   79    HD1  PH8  11           HD1      PH8  11   2.238  -2.138  18.353
   80    HD2  PH8  11           HD2      PH8  11  -0.394   0.569  16.389
   81    HE1  PH8  11           HE1      PH8  11   1.392  -1.382  20.536
   82    HE2  PH8  11           HE2      PH8  11  -1.244   1.331  18.569
   83    HI   PH8  11           HI2      PH8  11   2.787   0.316  15.384
   84    HIA  PH8  11           HI1      PH8  11   1.105   0.545  14.900
   85    HJ   PH8  11           HJ1      PH8  11   2.348  -1.938  16.067
   86    HJA  PH8  11           HJ2      PH8  11   0.714  -1.868  15.409
   87    HN1  NH2  12           H1       PHE  11  -0.066  -1.270  10.469
   88    HN2  NH2  12           H2       PHE  11   0.075   0.327   9.829
  Start of MODEL   10
    1    H1   HIS   1           HT1      HIS   1   5.055  -8.485   1.311
    2    H2   HIS   1           HT2      HIS   1   6.064  -7.198   1.739
    3    H3   HIS   1           HT3      HIS   1   5.644  -8.362   2.892
    4    HA   HIS   1           HA       HIS   1   6.829 -10.060   1.657
    5    HB2  HIS   1           HB2      HIS   1   6.673  -8.036  -0.356
    6    HB3  HIS   1           HB1      HIS   1   8.372  -8.398  -0.073
    7    HD1  HIS   1           HD1      HIS   1   9.122 -10.896  -0.497
    8    HD2  HIS   1           HD2      HIS   1   5.267  -9.962  -1.737
    9    HE1  HIS   1           HE1      HIS   1   8.437 -12.769  -2.029
   10    HE2  HIS   1           HE2      HIS   1   6.135 -12.137  -2.836
   11    H    AIB   2           HN       AIB   2   8.553  -6.977   1.308
   12   HB11  AIB   2          HB11      AIB   2  11.670  -5.698   2.399
   13   HB12  AIB   2          HB12      AIB   2  10.079  -4.940   2.466
   14   HB13  AIB   2          HB13      AIB   2  10.541  -5.899   1.060
   15   HB21  AIB   2          HB21      AIB   2  12.110  -7.650   2.944
   16   HB22  AIB   2          HB22      AIB   2  11.151  -8.607   1.814
   17   HB23  AIB   2          HB23      AIB   2  10.956  -8.836   3.552
   18    H    GLU   3           HN       GLU   3  11.508  -6.060   4.626
   19    HA   GLU   3           HA       GLU   3   9.994  -6.752   6.898
   20    HB2  GLU   3           HB2      GLU   3  12.094  -4.610   6.525
   21    HB3  GLU   3           HB1      GLU   3  11.447  -5.107   8.083
   22    HG2  GLU   3           HG2      GLU   3  13.311  -6.388   8.048
   23    HG3  GLU   3           HG1      GLU   3  12.208  -7.491   7.225
   24    H    GLY   4           HN       GLY   4   9.837  -4.054   4.708
   25    HA2  GLY   4           HA2      GLY   4   8.513  -2.177   6.308
   26    HA3  GLY   4           HA1      GLY   4   8.383  -2.286   4.559
   27    H    LYS   5           HN       LYS   5   7.222  -4.851   4.383
   28    HA   LYS   5           HA       LYS   5   4.511  -4.246   4.583
   29    HB2  LYS   5           HB2      LYS   5   5.067  -5.945   3.068
   30    HB3  LYS   5           HB1      LYS   5   6.024  -6.820   4.254
   31    HG2  LYS   5           HG2      LYS   5   3.104  -6.525   4.726
   32    HG3  LYS   5           HG1      LYS   5   3.655  -7.673   3.507
   33    HD2  LYS   5           HD2      LYS   5   4.413  -9.117   5.042
   34    HD3  LYS   5           HD1      LYS   5   5.161  -7.845   6.000
   35    HE2  LYS   5           HE2      LYS   5   2.531  -9.139   6.278
   36    HE3  LYS   5           HE1      LYS   5   3.592  -8.458   7.506
   37    HZ1  LYS   5           HZ1      LYS   5   2.617  -6.328   7.119
   38    H    PHE   6           HN       PHE   6   6.549  -6.203   6.726
   39    HA   PHE   6           HA       PHE   6   4.824  -7.256   8.499
   40    HB2  PHE   6           HB2      PHE   6   7.508  -5.993   8.911
   41    HB3  PHE   6           HB1      PHE   6   6.611  -6.612  10.293
   42    HD1  PHE   6           HD1      PHE   6   8.107  -7.551   7.048
   43    HD2  PHE   6           HD2      PHE   6   6.528  -8.915  10.756
   44    HE1  PHE   6           HE1      PHE   6   8.940  -9.814   6.565
   45    HE2  PHE   6           HE2      PHE   6   7.359 -11.182  10.281
   46    HZ   PHE   6           HZ       PHE   6   8.567 -11.633   8.183
   47    H    THR   7           HN       THR   7   6.120  -3.949   8.869
   48    HA   THR   7           HA       THR   7   4.187  -3.383  10.931
   49    HB   THR   7           HB       THR   7   6.091  -1.447   9.605
   50    HG1  THR   7           HG1      THR   7   7.552  -2.623  10.593
   51   HG21  THR   7          HG21      THR   7   5.814  -0.129  11.619
   52   HG22  THR   7          HG22      THR   7   4.761  -1.360  12.316
   53   HG23  THR   7          HG23      THR   7   4.233  -0.446  10.904
   54    H    SER   8           HN       SER   8   4.453  -2.892   7.510
   55    HA   SER   8           HA       SER   8   2.794  -0.697   7.126
   56    HB2  SER   8           HB2      SER   8   2.601  -1.377   4.892
   57    HB3  SER   8           HB1      SER   8   4.124  -2.106   5.397
   58    HG   SER   8           HG       SER   8   2.410  -3.436   4.247
   59    H    GLU   9           HN       GLU   9   2.014  -4.035   7.825
   60    HA   GLU   9           HA       GLU   9  -0.847  -3.504   7.607
   61    HB2  GLU   9           HB2      GLU   9   0.480  -6.115   8.323
   62    HB3  GLU   9           HB1      GLU   9  -1.161  -5.867   7.742
   63    HG2  GLU   9           HG2      GLU   9  -0.523  -5.737   5.588
   64    HG3  GLU   9           HG1      GLU   9   0.987  -4.918   5.966
   65    H    PHE  10           HN       PHE  10   1.594  -4.422   9.981
   66    HA   PHE  10           HA       PHE  10  -0.182  -4.769  12.156
   67    HB2  PHE  10           HB2      PHE  10   2.579  -5.024  11.730
   68    HB3  PHE  10           HB1      PHE  10   2.419  -3.811  12.995
   69    HD1  PHE  10           HD1      PHE  10   0.254  -4.623  14.620
   70    HD2  PHE  10           HD2      PHE  10   3.111  -7.063  12.622
   71    HE1  PHE  10           HE1      PHE  10  -0.112  -6.403  16.279
   72    HE2  PHE  10           HE2      PHE  10   2.751  -8.848  14.278
   73    HZ   PHE  10           HZ       PHE  10   1.137  -8.518  16.109
   74    H    PH8  11           H        PH8  11   1.315  -1.982  10.713
   75    HA   PH8  11           HA       PH8  11  -0.320  -0.247  12.381
   76    HZ   PH8  11           HZ       PH8  11   6.288   3.437  16.096
   77    HB   PH8  11           HB2      PH8  11   2.635  -0.384  12.484
   78    HBA  PH8  11           HB1      PH8  11   1.944   1.231  12.401
   79    HD1  PH8  11           HD1      PH8  11   4.943   0.241  13.618
   80    HD2  PH8  11           HD2      PH8  11   2.645   1.417  17.001
   81    HE1  PH8  11           HE1      PH8  11   6.607   1.976  14.139
   82    HE2  PH8  11           HE2      PH8  11   4.305   3.156  17.529
   83    HI   PH8  11           HI2      PH8  11   1.230   1.159  14.513
   84    HIA  PH8  11           HI1      PH8  11   0.629  -0.492  14.352
   85    HJ   PH8  11           HJ1      PH8  11   3.158  -1.118  14.375
   86    HJA  PH8  11           HJ2      PH8  11   2.320  -0.771  15.886
   87    HN1  NH2  12           H1       PHE  11  -0.169  -1.115   9.551
   88    HN2  NH2  12           H2       PHE  11  -0.028   0.334   8.623
  Start of MODEL   11
    1    H1   HIS   1           HT1      HIS   1   6.137  -5.498  -0.106
    2    H2   HIS   1           HT2      HIS   1   7.696  -5.053  -0.588
    3    H3   HIS   1           HT3      HIS   1   7.373  -5.365   1.042
    4    HA   HIS   1           HA       HIS   1   6.668  -7.686   0.200
    5    HB2  HIS   1           HB2      HIS   1   8.251  -6.477  -2.049
    6    HB3  HIS   1           HB1      HIS   1   8.312  -8.213  -1.763
    7    HD1  HIS   1           HD1      HIS   1   5.464  -5.681  -1.965
    8    HD2  HIS   1           HD2      HIS   1   6.553  -9.426  -3.398
    9    HE1  HIS   1           HE1      HIS   1   3.545  -6.433  -3.405
   10    HE2  HIS   1           HE2      HIS   1   4.185  -8.742  -4.183
   11    H    AIB   2           HN       AIB   2   7.833  -7.003   2.370
   12   HB11  AIB   2          HB11      AIB   2  11.896  -7.290   2.796
   13   HB12  AIB   2          HB12      AIB   2  10.909  -5.847   3.027
   14   HB13  AIB   2          HB13      AIB   2  11.002  -6.607   1.439
   15   HB21  AIB   2          HB21      AIB   2   9.341  -9.746   2.794
   16   HB22  AIB   2          HB22      AIB   2  10.964  -9.367   3.370
   17   HB23  AIB   2          HB23      AIB   2  10.586  -9.239   1.652
   18    H    GLU   3           HN       GLU   3  11.293  -7.383   4.886
   19    HA   GLU   3           HA       GLU   3   9.612  -7.974   7.000
   20    HB2  GLU   3           HB2      GLU   3  12.154  -6.505   6.677
   21    HB3  GLU   3           HB1      GLU   3  11.249  -6.128   8.137
   22    HG2  GLU   3           HG2      GLU   3  12.575  -7.843   8.861
   23    HG3  GLU   3           HG1      GLU   3  11.119  -8.717   8.390
   24    H    GLY   4           HN       GLY   4   9.767  -5.096   5.073
   25    HA2  GLY   4           HA2      GLY   4   8.684  -3.181   6.754
   26    HA3  GLY   4           HA1      GLY   4   8.422  -3.239   5.018
   27    H    LYS   5           HN       LYS   5   7.139  -5.967   5.390
   28    HA   LYS   5           HA       LYS   5   4.475  -5.155   5.378
   29    HB2  LYS   5           HB2      LYS   5   5.292  -7.303   4.453
   30    HB3  LYS   5           HB1      LYS   5   5.540  -7.893   6.091
   31    HG2  LYS   5           HG2      LYS   5   2.871  -6.931   5.873
   32    HG3  LYS   5           HG1      LYS   5   3.198  -8.006   4.514
   33    HD2  LYS   5           HD2      LYS   5   2.321  -9.290   6.361
   34    HD3  LYS   5           HD1      LYS   5   4.015  -9.712   6.108
   35    HE2  LYS   5           HE2      LYS   5   3.580  -9.485   8.472
   36    HE3  LYS   5           HE1      LYS   5   4.640  -8.183   7.938
   37    HZ1  LYS   5           HZ1      LYS   5   3.074  -6.826   8.888
   38    H    PHE   6           HN       PHE   6   6.456  -6.431   8.016
   39    HA   PHE   6           HA       PHE   6   4.661  -6.903   9.994
   40    HB2  PHE   6           HB2      PHE   6   7.302  -6.823   9.988
   41    HB3  PHE   6           HB1      PHE   6   7.038  -5.242  10.715
   42    HD1  PHE   6           HD2      PHE   6   4.884  -5.524  12.516
   43    HD2  PHE   6           HD1      PHE   6   7.916  -8.357  11.573
   44    HE1  PHE   6           HE2      PHE   6   4.571  -6.584  14.714
   45    HE2  PHE   6           HE1      PHE   6   7.609  -9.423  13.770
   46    HZ   PHE   6           HZ       PHE   6   5.935  -8.535  15.344
   47    H    THR   7           HN       THR   7   6.061  -3.704   9.296
   48    HA   THR   7           HA       THR   7   4.146  -2.417  11.046
   49    HB   THR   7           HB       THR   7   5.932  -0.877   9.204
   50    HG1  THR   7           HG1      THR   7   7.500  -2.132   9.987
   51   HG21  THR   7          HG21      THR   7   4.576   0.492  10.556
   52   HG22  THR   7          HG22      THR   7   6.144   0.477  11.364
   53   HG23  THR   7          HG23      THR   7   4.826  -0.520  11.978
   54    H    SER   8           HN       SER   8   4.392  -3.239   7.726
   55    HA   SER   8           HA       SER   8   2.840  -1.183   6.584
   56    HB2  SER   8           HB2      SER   8   4.283  -2.999   5.426
   57    HB3  SER   8           HB1      SER   8   2.841  -4.006   5.544
   58    HG   SER   8           HG       SER   8   1.719  -2.326   4.410
   59    H    GLU   9           HN       GLU   9   1.953  -4.402   7.807
   60    HA   GLU   9           HA       GLU   9  -0.867  -3.820   7.420
   61    HB2  GLU   9           HB2      GLU   9  -1.277  -6.100   8.022
   62    HB3  GLU   9           HB1      GLU   9   0.102  -6.078   6.933
   63    HG2  GLU   9           HG2      GLU   9   1.254  -5.904   9.430
   64    HG3  GLU   9           HG1      GLU   9  -0.098  -7.009   9.671
   65    H    PHE  10           HN       PHE  10   1.472  -4.055  10.022
   66    HA   PHE  10           HA       PHE  10  -0.472  -3.954  12.126
   67    HB2  PHE  10           HB2      PHE  10   1.747  -4.937  12.497
   68    HB3  PHE  10           HB1      PHE  10   2.500  -3.377  12.181
   69    HD1  PHE  10           HD1      PHE  10  -0.289  -4.634  14.328
   70    HD2  PHE  10           HD2      PHE  10   3.277  -2.327  14.057
   71    HE1  PHE  10           HE1      PHE  10  -0.483  -4.062  16.713
   72    HE2  PHE  10           HE2      PHE  10   3.090  -1.752  16.442
   73    HZ   PHE  10           HZ       PHE  10   1.209  -2.620  17.773
   74    H    PH8  11           H        PH8  11   1.552  -1.619  10.438
   75    HA   PH8  11           HA       PH8  11  -0.067   0.535  11.608
   76    HZ   PH8  11           HZ       PH8  11   2.991   1.864  19.195
   77    HB   PH8  11           HB2      PH8  11   2.877   0.212  11.635
   78    HBA  PH8  11           HB1      PH8  11   2.282   1.817  11.236
   79    HD1  PH8  11           HD1      PH8  11   1.038   2.529  15.465
   80    HD2  PH8  11           HD2      PH8  11   5.054   1.124  15.538
   81    HE1  PH8  11           HE1      PH8  11   0.998   2.556  17.925
   82    HE2  PH8  11           HE2      PH8  11   5.022   1.147  17.999
   83    HI   PH8  11           HI2      PH8  11   1.001   1.857  13.321
   84    HIA  PH8  11           HI1      PH8  11   1.618   0.253  13.722
   85    HJ   PH8  11           HJ1      PH8  11   3.149   2.830  13.488
   86    HJA  PH8  11           HJ2      PH8  11   3.940   1.254  13.516
   87    HN1  NH2  12           H1       PHE  11  -0.197  -0.891   9.057
   88    HN2  NH2  12           H2       PHE  11   0.026   0.293   7.820
  Start of MODEL   12
    1    H1   HIS   1           HT1      HIS   1   4.626  -6.846   2.260
    2    H2   HIS   1           HT2      HIS   1   5.162  -8.344   1.686
    3    H3   HIS   1           HT3      HIS   1   4.389  -7.266   0.638
    4    HA   HIS   1           HA       HIS   1   6.557  -6.932   0.053
    5    HB2  HIS   1           HB2      HIS   1   6.279  -5.024   2.380
    6    HB3  HIS   1           HB1      HIS   1   7.133  -4.754   0.865
    7    HD1  HIS   1           HD1      HIS   1   5.863  -3.541  -0.890
    8    HD2  HIS   1           HD2      HIS   1   3.358  -5.216   1.972
    9    HE1  HIS   1           HE1      HIS   1   3.552  -2.734  -1.464
   10    HE2  HIS   1           HE2      HIS   1   2.064  -3.696   0.327
   11    H    AIB   2           HN       AIB   2   8.779  -6.009   1.200
   12   HB11  AIB   2          HB11      AIB   2  11.948  -6.999   2.407
   13   HB12  AIB   2          HB12      AIB   2  11.072  -5.511   2.763
   14   HB13  AIB   2          HB13      AIB   2  11.023  -6.196   1.139
   15   HB21  AIB   2          HB21      AIB   2  11.151  -8.913   2.439
   16   HB22  AIB   2          HB22      AIB   2   9.914  -8.859   1.183
   17   HB23  AIB   2          HB23      AIB   2   9.482  -9.330   2.827
   18    H    GLU   3           HN       GLU   3  11.502  -7.274   4.490
   19    HA   GLU   3           HA       GLU   3   9.972  -7.914   6.689
   20    HB2  GLU   3           HB2      GLU   3  12.470  -6.264   6.406
   21    HB3  GLU   3           HB1      GLU   3  11.740  -6.544   7.981
   22    HG2  GLU   3           HG2      GLU   3  11.852  -9.040   7.325
   23    HG3  GLU   3           HG1      GLU   3  13.017  -8.498   6.117
   24    H    GLY   4           HN       GLY   4  10.257  -4.845   5.056
   25    HA2  GLY   4           HA2      GLY   4   9.247  -3.166   7.070
   26    HA3  GLY   4           HA1      GLY   4   9.155  -2.851   5.345
   27    H    LYS   5           HN       LYS   5   7.655  -5.498   5.066
   28    HA   LYS   5           HA       LYS   5   5.069  -4.421   5.050
   29    HB2  LYS   5           HB2      LYS   5   4.325  -6.501   4.298
   30    HB3  LYS   5           HB1      LYS   5   5.997  -6.455   3.763
   31    HG2  LYS   5           HG2      LYS   5   6.229  -8.448   4.705
   32    HG3  LYS   5           HG1      LYS   5   6.139  -7.631   6.264
   33    HD2  LYS   5           HD2      LYS   5   3.554  -8.221   4.971
   34    HD3  LYS   5           HD1      LYS   5   4.480  -9.623   5.508
   35    HE2  LYS   5           HE2      LYS   5   3.529  -9.254   7.501
   36    HE3  LYS   5           HE1      LYS   5   4.693  -7.943   7.647
   37    HZ1  LYS   5           HZ1      LYS   5   2.916  -6.512   7.630
   38    H    PHE   6           HN       PHE   6   6.833  -6.219   7.481
   39    HA   PHE   6           HA       PHE   6   4.882  -7.075   9.199
   40    HB2  PHE   6           HB2      PHE   6   7.572  -6.943   9.344
   41    HB3  PHE   6           HB1      PHE   6   7.152  -5.670  10.486
   42    HD1  PHE   6           HD1      PHE   6   5.541  -8.948   9.749
   43    HD2  PHE   6           HD2      PHE   6   7.511  -6.487  12.607
   44    HE1  PHE   6           HE1      PHE   6   5.133 -10.644  11.485
   45    HE2  PHE   6           HE2      PHE   6   7.108  -8.178  14.348
   46    HZ   PHE   6           HZ       PHE   6   5.917 -10.260  13.787
   47    H    THR   7           HN       THR   7   6.107  -3.804   8.785
   48    HA   THR   7           HA       THR   7   4.334  -2.818  10.855
   49    HB   THR   7           HB       THR   7   6.587  -1.849  10.698
   50    HG1  THR   7           HG1      THR   7   5.590  -0.161  11.474
   51   HG21  THR   7          HG21      THR   7   6.804  -0.128   8.726
   52   HG22  THR   7          HG22      THR   7   5.700  -1.237   7.915
   53   HG23  THR   7          HG23      THR   7   7.260  -1.816   8.498
   54    H    SER   8           HN       SER   8   4.537  -2.924   7.374
   55    HA   SER   8           HA       SER   8   2.657  -0.952   6.736
   56    HB2  SER   8           HB2      SER   8   3.287  -3.549   5.309
   57    HB3  SER   8           HB1      SER   8   2.334  -2.235   4.620
   58    HG   SER   8           HG       SER   8   5.070  -2.412   5.063
   59    H    GLU   9           HN       GLU   9   2.306  -4.145   8.027
   60    HA   GLU   9           HA       GLU   9  -0.576  -4.155   7.584
   61    HB2  GLU   9           HB2      GLU   9   1.312  -6.233   8.692
   62    HB3  GLU   9           HB1      GLU   9  -0.431  -6.449   8.600
   63    HG2  GLU   9           HG2      GLU   9  -0.399  -6.839   6.398
   64    HG3  GLU   9           HG1      GLU   9   0.840  -5.630   6.090
   65    H    PHE  10           HN       PHE  10   1.766  -4.246  10.237
   66    HA   PHE  10           HA       PHE  10  -0.050  -4.356  12.359
   67    HB2  PHE  10           HB2      PHE  10   2.717  -4.155  12.092
   68    HB3  PHE  10           HB1      PHE  10   2.263  -2.698  12.967
   69    HD1  PHE  10           HD1      PHE  10   0.977  -6.198  13.053
   70    HD2  PHE  10           HD2      PHE  10   2.741  -2.970  15.193
   71    HE1  PHE  10           HE1      PHE  10   0.827  -7.502  15.135
   72    HE2  PHE  10           HE2      PHE  10   2.595  -4.268  17.279
   73    HZ   PHE  10           HZ       PHE  10   1.637  -6.537  17.251
   74    H    PH8  11           H        PH8  11   1.064  -1.672  10.413
   75    HA   PH8  11           HA       PH8  11  -1.054  -0.010  11.526
   76    HZ   PH8  11           HZ       PH8  11   5.088   0.423  17.967
   77    HB   PH8  11           HB2      PH8  11   1.786   1.002  11.324
   78    HBA  PH8  11           HB1      PH8  11   0.391   1.886  11.926
   79    HD1  PH8  11           HD1      PH8  11   1.636  -0.662  15.712
   80    HD2  PH8  11           HD2      PH8  11   3.518   3.095  15.040
   81    HE1  PH8  11           HE1      PH8  11   3.306  -1.194  17.439
   82    HE2  PH8  11           HE2      PH8  11   5.192   2.570  16.765
   83    HI   PH8  11           HI2      PH8  11   0.290  -0.123  13.632
   84    HIA  PH8  11           HI1      PH8  11   2.005  -0.235  13.231
   85    HJ   PH8  11           HJ1      PH8  11   0.527   1.860  14.702
   86    HJA  PH8  11           HJ2      PH8  11   1.811   2.409  13.626
   87    HN1  NH2  12           H1       PHE  11  -0.472  -1.383   8.980
   88    HN2  NH2  12           H2       PHE  11  -0.494  -0.157   7.764
  Start of MODEL   13
    1    H1   HIS   1           HT1      HIS   1   6.745  -7.948   0.864
    2    H2   HIS   1           HT2      HIS   1   7.506  -9.457   0.920
    3    H3   HIS   1           HT3      HIS   1   6.586  -9.024  -0.432
    4    HA   HIS   1           HA       HIS   1   8.735  -8.708  -1.168
    5    HB2  HIS   1           HB2      HIS   1   7.171  -6.739  -1.414
    6    HB3  HIS   1           HB1      HIS   1   7.965  -6.020  -0.016
    7    HD1  HIS   1           HD1      HIS   1   8.309  -4.207  -2.154
    8    HD2  HIS   1           HD2      HIS   1  10.708  -7.595  -1.980
    9    HE1  HIS   1           HE1      HIS   1  10.309  -3.689  -3.587
   10    HE2  HIS   1           HE2      HIS   1  11.705  -5.785  -3.536
   11    H    AIB   2           HN       AIB   2   8.339  -7.577   2.143
   12   HB11  AIB   2          HB11      AIB   2  12.215  -6.682   3.120
   13   HB12  AIB   2          HB12      AIB   2  10.872  -5.553   2.943
   14   HB13  AIB   2          HB13      AIB   2  11.436  -6.478   1.552
   15   HB21  AIB   2          HB21      AIB   2  10.395  -9.732   3.159
   16   HB22  AIB   2          HB22      AIB   2  11.730  -8.867   3.921
   17   HB23  AIB   2          HB23      AIB   2  11.674  -9.035   2.166
   18    H    GLU   3           HN       GLU   3  11.392  -6.984   5.158
   19    HA   GLU   3           HA       GLU   3   9.310  -7.536   6.961
   20    HB2  GLU   3           HB2      GLU   3  10.649  -6.357   8.613
   21    HB3  GLU   3           HB1      GLU   3  11.677  -7.381   7.619
   22    HG2  GLU   3           HG2      GLU   3  11.441  -4.698   6.548
   23    HG3  GLU   3           HG1      GLU   3  12.070  -4.713   8.195
   24    H    GLY   4           HN       GLY   4   9.794  -4.881   4.853
   25    HA2  GLY   4           HA2      GLY   4   8.724  -2.714   6.156
   26    HA3  GLY   4           HA1      GLY   4   8.488  -3.032   4.445
   27    H    LYS   5           HN       LYS   5   6.921  -5.338   4.582
   28    HA   LYS   5           HA       LYS   5   4.361  -4.257   4.903
   29    HB2  LYS   5           HB2      LYS   5   4.842  -6.198   3.470
   30    HB3  LYS   5           HB1      LYS   5   5.170  -7.170   4.898
   31    HG2  LYS   5           HG2      LYS   5   2.603  -5.981   5.192
   32    HG3  LYS   5           HG1      LYS   5   2.700  -6.729   3.597
   33    HD2  LYS   5           HD2      LYS   5   1.863  -8.330   5.210
   34    HD3  LYS   5           HD1      LYS   5   3.464  -8.821   4.653
   35    HE2  LYS   5           HE2      LYS   5   3.359  -9.136   7.026
   36    HE3  LYS   5           HE1      LYS   5   4.427  -7.775   6.692
   37    HZ1  LYS   5           HZ1      LYS   5   3.069  -6.635   8.119
   38    H    PHE   6           HN       PHE   6   6.390  -6.101   7.098
   39    HA   PHE   6           HA       PHE   6   4.741  -6.972   9.048
   40    HB2  PHE   6           HB2      PHE   6   7.317  -6.941   8.969
   41    HB3  PHE   6           HB1      PHE   6   7.190  -5.392   9.796
   42    HD1  PHE   6           HD1      PHE   6   5.218  -8.521  10.216
   43    HD2  PHE   6           HD2      PHE   6   7.938  -5.746  11.951
   44    HE1  PHE   6           HE1      PHE   6   5.033  -9.693  12.372
   45    HE2  PHE   6           HE2      PHE   6   7.759  -6.914  14.109
   46    HZ   PHE   6           HZ       PHE   6   6.305  -8.890  14.321
   47    H    THR   7           HN       THR   7   6.142  -3.690   9.131
   48    HA   THR   7           HA       THR   7   4.295  -2.832  11.148
   49    HB   THR   7           HB       THR   7   5.944  -0.958   9.473
   50    HG1  THR   7           HG1      THR   7   7.638  -2.050  10.124
   51   HG21  THR   7          HG21      THR   7   4.323  -0.714  11.789
   52   HG22  THR   7          HG22      THR   7   5.291   0.529  10.996
   53   HG23  THR   7          HG23      THR   7   5.998  -0.455  12.278
   54    H    SER   8           HN       SER   8   4.337  -2.862   7.693
   55    HA   SER   8           HA       SER   8   2.669  -0.725   7.076
   56    HB2  SER   8           HB2      SER   8   3.931  -2.396   5.525
   57    HB3  SER   8           HB1      SER   8   2.443  -3.338   5.612
   58    HG   SER   8           HG       SER   8   2.844  -0.749   4.563
   59    H    GLU   9           HN       GLU   9   1.751  -4.116   7.702
   60    HA   GLU   9           HA       GLU   9  -1.052  -3.440   7.725
   61    HB2  GLU   9           HB2      GLU   9  -1.408  -5.815   8.229
   62    HB3  GLU   9           HB1      GLU   9  -0.349  -5.599   6.843
   63    HG2  GLU   9           HG2      GLU   9   1.377  -5.731   9.006
   64    HG3  GLU   9           HG1      GLU   9   0.138  -6.934   9.358
   65    H    PHE  10           HN       PHE  10   1.468  -4.067  10.087
   66    HA   PHE  10           HA       PHE  10  -0.099  -4.432  12.367
   67    HB2  PHE  10           HB2      PHE  10   2.673  -3.859  11.781
   68    HB3  PHE  10           HB1      PHE  10   2.143  -2.945  13.188
   69    HD1  PHE  10           HD1      PHE  10   1.127  -6.333  12.042
   70    HD2  PHE  10           HD2      PHE  10   3.113  -4.005  14.999
   71    HE1  PHE  10           HE1      PHE  10   1.388  -8.340  13.441
   72    HE2  PHE  10           HE2      PHE  10   3.379  -6.008  16.404
   73    HZ   PHE  10           HZ       PHE  10   2.516  -8.180  15.625
   74    H    PH8  11           H        PH8  11   1.489  -1.409  11.349
   75    HA   PH8  11           HA       PH8  11  -0.587   0.083  12.803
   76    HZ   PH8  11           HZ       PH8  11  -1.452  -0.805  18.582
   77    HB   PH8  11           HB2      PH8  11   2.075   0.296  13.122
   78    HBA  PH8  11           HB1      PH8  11   1.850   1.467  11.830
   79    HD1  PH8  11           HD1      PH8  11   0.712  -0.767  14.910
   80    HD2  PH8  11           HD2      PH8  11   0.574   2.730  17.330
   81    HE1  PH8  11           HE1      PH8  11  -0.684  -1.960  16.547
   82    HE2  PH8  11           HE2      PH8  11  -0.821   1.544  18.973
   83    HI   PH8  11           HI2      PH8  11   1.162   2.975  13.290
   84    HIA  PH8  11           HI1      PH8  11  -0.156   1.914  13.791
   85    HJ   PH8  11           HJ1      PH8  11   1.839   2.755  15.419
   86    HJA  PH8  11           HJ2      PH8  11   2.493   1.217  14.859
   87    HN1  NH2  12           H1       PHE  11   0.912  -0.419   9.718
   88    HN2  NH2  12           H2       PHE  11  -0.099   0.647   8.811
  Start of MODEL   14
    1    H1   HIS   1           HT1      HIS   1  12.000 -10.402  -0.265
    2    H2   HIS   1           HT2      HIS   1  11.162  -8.961  -0.554
    3    H3   HIS   1           HT3      HIS   1  10.315 -10.360  -0.123
    4    HA   HIS   1           HA       HIS   1  11.706 -10.311   2.003
    5    HB2  HIS   1           HB2      HIS   1  11.854  -7.401   1.194
    6    HB3  HIS   1           HB1      HIS   1  12.549  -8.144   2.630
    7    HD1  HIS   1           HD1      HIS   1  13.991  -6.581   0.134
    8    HD2  HIS   1           HD2      HIS   1  14.089 -10.634   1.048
    9    HE1  HIS   1           HE1      HIS   1  16.082  -7.464  -0.948
   10    HE2  HIS   1           HE2      HIS   1  16.081  -9.933  -0.446
   11    H    AIB   2           HN       AIB   2   9.889  -7.453   0.878
   12   HB11  AIB   2          HB11      AIB   2   7.234  -8.967   0.832
   13   HB12  AIB   2          HB12      AIB   2   6.084  -8.015   1.771
   14   HB13  AIB   2          HB13      AIB   2   7.065  -9.247   2.565
   15   HB21  AIB   2          HB21      AIB   2   8.308  -5.366   1.718
   16   HB22  AIB   2          HB22      AIB   2   6.691  -6.013   1.437
   17   HB23  AIB   2          HB23      AIB   2   7.977  -6.313   0.268
   18    H    GLU   3           HN       GLU   3  10.164  -6.767   3.406
   19    HA   GLU   3           HA       GLU   3   9.220  -7.362   6.012
   20    HB2  GLU   3           HB2      GLU   3  11.528  -5.628   5.114
   21    HB3  GLU   3           HB1      GLU   3  11.246  -6.141   6.772
   22    HG2  GLU   3           HG2      GLU   3  11.542  -8.456   6.138
   23    HG3  GLU   3           HG1      GLU   3  11.736  -7.991   4.449
   24    H    GLY   4           HN       GLY   4   9.061  -4.536   3.984
   25    HA2  GLY   4           HA2      GLY   4   8.534  -2.624   6.008
   26    HA3  GLY   4           HA1      GLY   4   8.142  -2.455   4.304
   27    H    LYS   5           HN       LYS   5   6.491  -4.894   4.296
   28    HA   LYS   5           HA       LYS   5   4.005  -3.709   4.889
   29    HB2  LYS   5           HB2      LYS   5   4.267  -5.464   3.192
   30    HB3  LYS   5           HB1      LYS   5   4.668  -6.626   4.449
   31    HG2  LYS   5           HG2      LYS   5   2.190  -5.409   5.122
   32    HG3  LYS   5           HG1      LYS   5   2.119  -5.927   3.438
   33    HD2  LYS   5           HD2      LYS   5   1.350  -7.726   4.835
   34    HD3  LYS   5           HD1      LYS   5   2.915  -8.170   4.151
   35    HE2  LYS   5           HE2      LYS   5   2.842  -8.787   6.487
   36    HE3  LYS   5           HE1      LYS   5   3.999  -7.478   6.253
   37    HZ1  LYS   5           HZ1      LYS   5   2.794  -6.408   7.859
   38    H    PHE   6           HN       PHE   6   6.062  -5.935   6.670
   39    HA   PHE   6           HA       PHE   6   4.490  -6.955   8.611
   40    HB2  PHE   6           HB2      PHE   6   7.266  -6.391   8.331
   41    HB3  PHE   6           HB1      PHE   6   6.786  -5.938   9.963
   42    HD1  PHE   6           HD1      PHE   6   6.577  -8.730   7.519
   43    HD2  PHE   6           HD2      PHE   6   6.596  -7.555  11.609
   44    HE1  PHE   6           HE1      PHE   6   6.661 -11.095   8.194
   45    HE2  PHE   6           HE2      PHE   6   6.681  -9.918  12.292
   46    HZ   PHE   6           HZ       PHE   6   6.714 -11.691  10.583
   47    H    THR   7           HN       THR   7   6.112  -3.795   8.997
   48    HA   THR   7           HA       THR   7   4.458  -3.123  11.251
   49    HB   THR   7           HB       THR   7   6.136  -1.108   9.798
   50    HG1  THR   7           HG1      THR   7   7.887  -2.209  10.213
   51   HG21  THR   7          HG21      THR   7   6.573  -0.356  12.122
   52   HG22  THR   7          HG22      THR   7   5.496  -1.626  12.703
   53   HG23  THR   7          HG23      THR   7   4.861  -0.323  11.697
   54    H    SER   8           HN       SER   8   4.328  -2.626   7.831
   55    HA   SER   8           HA       SER   8   2.798  -0.297   7.686
   56    HB2  SER   8           HB2      SER   8   2.545  -0.776   5.450
   57    HB3  SER   8           HB1      SER   8   3.901  -1.838   5.826
   58    HG   SER   8           HG       SER   8   2.350  -3.528   6.118
   59    H    GLU   9           HN       GLU   9   1.773  -3.679   8.014
   60    HA   GLU   9           HA       GLU   9  -1.014  -2.857   8.187
   61    HB2  GLU   9           HB2      GLU   9  -1.549  -5.215   8.164
   62    HB3  GLU   9           HB1      GLU   9  -0.406  -4.863   6.877
   63    HG2  GLU   9           HG2      GLU   9   1.226  -5.549   8.976
   64    HG3  GLU   9           HG1      GLU   9  -0.156  -6.626   9.174
   65    H    PHE  10           HN       PHE  10   1.586  -3.918  10.263
   66    HA   PHE  10           HA       PHE  10   0.173  -4.760  12.505
   67    HB2  PHE  10           HB2      PHE  10   2.856  -4.126  11.891
   68    HB3  PHE  10           HB1      PHE  10   2.445  -3.185  13.320
   69    HD1  PHE  10           HD2      PHE  10   0.599  -4.970  14.721
   70    HD2  PHE  10           HD1      PHE  10   4.211  -5.838  12.645
   71    HE1  PHE  10           HE2      PHE  10   0.924  -6.963  16.127
   72    HE2  PHE  10           HE1      PHE  10   4.542  -7.833  14.047
   73    HZ   PHE  10           HZ       PHE  10   2.897  -8.397  15.791
   74    H    PH8  11           H        PH8  11   0.826  -1.545  11.313
   75    HA   PH8  11           HA       PH8  11  -1.252  -0.435  12.955
   76    HZ   PH8  11           HZ       PH8  11   4.046   1.269  19.055
   77    HB   PH8  11           HB2      PH8  11   0.115   1.230  14.086
   78    HBA  PH8  11           HB1      PH8  11   0.655  -0.386  14.519
   79    HD1  PH8  11           HD1      PH8  11   0.961   1.344  16.114
   80    HD2  PH8  11           HD2      PH8  11   4.985   2.157  14.993
   81    HE1  PH8  11           HE1      PH8  11   1.672   1.023  18.447
   82    HE2  PH8  11           HE2      PH8  11   5.703   1.837  17.324
   83    HI   PH8  11           HI2      PH8  11   2.673  -0.115  13.564
   84    HIA  PH8  11           HI1      PH8  11   2.031   0.838  12.224
   85    HJ   PH8  11           HJ1      PH8  11   1.684   2.688  13.963
   86    HJA  PH8  11           HJ2      PH8  11   3.327   2.362  13.416
   87    HN1  NH2  12           H1       PHE  11  -0.602  -0.772  10.153
   88    HN2  NH2  12           H2       PHE  11  -0.542   0.801   9.446
  Start of MODEL   15
    1    H1   HIS   1           HT1      HIS   1  12.198 -10.485   1.070
    2    H2   HIS   1           HT2      HIS   1  11.724  -9.066   1.858
    3    H3   HIS   1           HT3      HIS   1  11.567  -9.193   0.178
    4    HA   HIS   1           HA       HIS   1   9.784 -10.624   0.288
    5    HB2  HIS   1           HB2      HIS   1  11.197 -11.836   2.236
    6    HB3  HIS   1           HB1      HIS   1   9.948 -11.078   3.218
    7    HD1  HIS   1           HD1      HIS   1   7.401 -11.666   2.361
    8    HD2  HIS   1           HD2      HIS   1  10.459 -14.220   1.185
    9    HE1  HIS   1           HE1      HIS   1   6.265 -13.798   1.665
   10    HE2  HIS   1           HE2      HIS   1   8.142 -15.361   1.049
   11    H    AIB   2           HN       AIB   2  10.244  -7.760   0.883
   12   HB11  AIB   2          HB11      AIB   2   7.237  -7.440   0.335
   13   HB12  AIB   2          HB12      AIB   2   6.701  -6.051   1.281
   14   HB13  AIB   2          HB13      AIB   2   6.648  -7.669   1.981
   15   HB21  AIB   2          HB21      AIB   2  10.225  -5.545   1.314
   16   HB22  AIB   2          HB22      AIB   2   8.785  -4.699   1.881
   17   HB23  AIB   2          HB23      AIB   2   8.812  -5.413   0.268
   18    H    GLU   3           HN       GLU   3  10.499  -6.175   3.411
   19    HA   GLU   3           HA       GLU   3   9.466  -7.201   5.847
   20    HB2  GLU   3           HB2      GLU   3  11.873  -6.932   5.448
   21    HB3  GLU   3           HB1      GLU   3  11.672  -5.186   5.378
   22    HG2  GLU   3           HG2      GLU   3  11.342  -4.993   7.644
   23    HG3  GLU   3           HG1      GLU   3  10.793  -6.660   7.813
   24    H    GLY   4           HN       GLY   4   9.283  -4.100   4.250
   25    HA2  GLY   4           HA2      GLY   4   8.486  -2.540   6.462
   26    HA3  GLY   4           HA1      GLY   4   8.174  -2.161   4.776
   27    H    LYS   5           HN       LYS   5   6.731  -4.767   4.447
   28    HA   LYS   5           HA       LYS   5   4.125  -3.836   4.850
   29    HB2  LYS   5           HB2      LYS   5   4.699  -5.573   3.210
   30    HB3  LYS   5           HB1      LYS   5   5.069  -6.690   4.517
   31    HG2  LYS   5           HG2      LYS   5   2.416  -5.591   4.806
   32    HG3  LYS   5           HG1      LYS   5   2.629  -6.355   3.231
   33    HD2  LYS   5           HD2      LYS   5   1.994  -8.180   4.450
   34    HD3  LYS   5           HD1      LYS   5   3.738  -8.255   4.703
   35    HE2  LYS   5           HE2      LYS   5   2.263  -8.529   6.756
   36    HE3  LYS   5           HE1      LYS   5   3.569  -7.354   6.865
   37    HZ1  LYS   5           HZ1      LYS   5   1.933  -5.860   7.401
   38    H    PHE   6           HN       PHE   6   6.067  -6.119   6.746
   39    HA   PHE   6           HA       PHE   6   4.341  -7.095   8.573
   40    HB2  PHE   6           HB2      PHE   6   7.012  -7.106   8.400
   41    HB3  PHE   6           HB1      PHE   6   6.834  -5.974   9.736
   42    HD1  PHE   6           HD2      PHE   6   5.732  -6.692  11.825
   43    HD2  PHE   6           HD1      PHE   6   6.593  -9.424   8.678
   44    HE1  PHE   6           HE2      PHE   6   5.438  -8.574  13.383
   45    HE2  PHE   6           HE1      PHE   6   6.299 -11.311  10.229
   46    HZ   PHE   6           HZ       PHE   6   5.722 -10.887  12.586
   47    H    THR   7           HN       THR   7   5.809  -3.864   8.744
   48    HA   THR   7           HA       THR   7   4.224  -3.222  11.079
   49    HB   THR   7           HB       THR   7   5.962  -1.302   9.534
   50    HG1  THR   7           HG1      THR   7   6.759  -2.967  11.707
   51   HG21  THR   7          HG21      THR   7   4.996  -1.410  12.392
   52   HG22  THR   7          HG22      THR   7   4.541  -0.236  11.157
   53   HG23  THR   7          HG23      THR   7   6.187  -0.258  11.788
   54    H    SER   8           HN       SER   8   4.190  -2.623   7.646
   55    HA   SER   8           HA       SER   8   2.538  -0.408   7.479
   56    HB2  SER   8           HB2      SER   8   2.075  -1.055   5.255
   57    HB3  SER   8           HB1      SER   8   3.669  -1.733   5.586
   58    HG   SER   8           HG       SER   8   1.919  -3.117   4.588
   59    H    GLU   9           HN       GLU   9   1.762  -3.741   8.196
   60    HA   GLU   9           HA       GLU   9  -1.097  -3.147   8.255
   61    HB2  GLU   9           HB2      GLU   9   0.374  -5.762   8.613
   62    HB3  GLU   9           HB1      GLU   9  -1.375  -5.577   8.578
   63    HG2  GLU   9           HG2      GLU   9  -1.435  -5.502   6.357
   64    HG3  GLU   9           HG1      GLU   9  -0.058  -4.409   6.262
   65    H    PHE  10           HN       PHE  10   1.539  -4.171  10.366
   66    HA   PHE  10           HA       PHE  10   0.092  -4.655  12.696
   67    HB2  PHE  10           HB2      PHE  10   2.493  -5.161  12.453
   68    HB3  PHE  10           HB1      PHE  10   2.854  -3.439  12.460
   69    HD1  PHE  10           HD2      PHE  10   0.971  -5.890  14.555
   70    HD2  PHE  10           HD1      PHE  10   3.631  -2.571  14.426
   71    HE1  PHE  10           HE2      PHE  10   1.147  -5.941  17.009
   72    HE2  PHE  10           HE1      PHE  10   3.813  -2.616  16.879
   73    HZ   PHE  10           HZ       PHE  10   2.569  -4.302  18.174
   74    H    PH8  11           H        PH8  11   0.986  -1.665  11.167
   75    HA   PH8  11           HA       PH8  11  -0.830  -0.187  12.819
   76    HZ   PH8  11           HZ       PH8  11   5.429   5.443  10.575
   77    HB   PH8  11           HB2      PH8  11   0.800   1.430  13.674
   78    HBA  PH8  11           HB1      PH8  11   1.132  -0.186  14.282
   79    HD1  PH8  11           HD1      PH8  11   2.255   3.956  13.002
   80    HD2  PH8  11           HD2      PH8  11   5.751   1.605  12.403
   81    HE1  PH8  11           HE1      PH8  11   3.201   5.732  11.585
   82    HE2  PH8  11           HE2      PH8  11   6.704   3.376  10.985
   83    HI   PH8  11           HI2      PH8  11   3.040  -0.421  12.998
   84    HIA  PH8  11           HI1      PH8  11   2.540   0.819  11.847
   85    HJ   PH8  11           HJ1      PH8  11   4.174   1.083  14.169
   86    HJA  PH8  11           HJ2      PH8  11   2.713   2.043  14.392
   87    HN1  NH2  12           H1       PHE  11  -0.394  -0.827  10.015
   88    HN2  NH2  12           H2       PHE  11  -0.241   0.676   9.178
  Start of MODEL   16
    1    H1   HIS   1           HT1      HIS   1   8.047 -11.093   0.828
    2    H2   HIS   1           HT2      HIS   1   9.115 -12.350   1.203
    3    H3   HIS   1           HT3      HIS   1   9.386 -11.391  -0.163
    4    HA   HIS   1           HA       HIS   1   9.793 -10.752   2.673
    5    HB2  HIS   1           HB2      HIS   1  11.346 -10.946   0.178
    6    HB3  HIS   1           HB1      HIS   1  11.750  -9.553   1.176
    7    HD1  HIS   1           HD1      HIS   1  12.366 -13.123   0.833
    8    HD2  HIS   1           HD2      HIS   1  12.554 -10.311   3.887
    9    HE1  HIS   1           HE1      HIS   1  13.766 -14.180   2.635
   10    HE2  HIS   1           HE2      HIS   1  13.790 -12.497   4.509
   11    H    AIB   2           HN       AIB   2   9.517  -8.744   3.478
   12   HB11  AIB   2          HB11      AIB   2   7.436  -7.054   0.999
   13   HB12  AIB   2          HB12      AIB   2   6.988  -5.869   2.226
   14   HB13  AIB   2          HB13      AIB   2   6.764  -7.591   2.538
   15   HB21  AIB   2          HB21      AIB   2   9.536  -5.030   2.020
   16   HB22  AIB   2          HB22      AIB   2   9.478  -6.244   0.742
   17   HB23  AIB   2          HB23      AIB   2  10.730  -6.327   1.981
   18    H    GLU   3           HN       GLU   3  10.772  -6.171   4.039
   19    HA   GLU   3           HA       GLU   3   9.829  -6.360   6.633
   20    HB2  GLU   3           HB2      GLU   3  12.190  -6.014   6.072
   21    HB3  GLU   3           HB1      GLU   3  11.831  -4.381   5.530
   22    HG2  GLU   3           HG2      GLU   3  12.663  -4.012   7.636
   23    HG3  GLU   3           HG1      GLU   3  10.927  -4.055   7.938
   24    H    GLY   4           HN       GLY   4   9.252  -3.887   4.251
   25    HA2  GLY   4           HA2      GLY   4   8.337  -1.880   6.061
   26    HA3  GLY   4           HA1      GLY   4   8.066  -1.914   4.325
   27    H    LYS   5           HN       LYS   5   6.654  -4.272   4.035
   28    HA   LYS   5           HA       LYS   5   4.049  -3.468   4.645
   29    HB2  LYS   5           HB2      LYS   5   3.363  -5.319   3.492
   30    HB3  LYS   5           HB1      LYS   5   5.028  -5.250   2.939
   31    HG2  LYS   5           HG2      LYS   5   5.025  -7.423   3.492
   32    HG3  LYS   5           HG1      LYS   5   5.315  -6.811   5.121
   33    HD2  LYS   5           HD2      LYS   5   2.520  -6.741   4.689
   34    HD3  LYS   5           HD1      LYS   5   3.090  -8.312   4.126
   35    HE2  LYS   5           HE2      LYS   5   3.113  -8.989   6.242
   36    HE3  LYS   5           HE1      LYS   5   4.425  -7.851   6.543
   37    HZ1  LYS   5           HZ1      LYS   5   2.958  -6.551   7.710
   38    H    PHE   6           HN       PHE   6   6.343  -5.343   6.461
   39    HA   PHE   6           HA       PHE   6   4.807  -6.766   8.223
   40    HB2  PHE   6           HB2      PHE   6   7.277  -6.773   8.196
   41    HB3  PHE   6           HB1      PHE   6   7.281  -5.170   8.921
   42    HD1  PHE   6           HD1      PHE   6   5.537  -8.401   9.612
   43    HD2  PHE   6           HD2      PHE   6   7.871  -5.181  11.127
   44    HE1  PHE   6           HE1      PHE   6   5.479  -9.417  11.852
   45    HE2  PHE   6           HE2      PHE   6   7.817  -6.191  13.369
   46    HZ   PHE   6           HZ       PHE   6   6.621  -8.313  13.734
   47    H    THR   7           HN       THR   7   6.125  -3.576   9.093
   48    HA   THR   7           HA       THR   7   4.248  -3.192  11.189
   49    HB   THR   7           HB       THR   7   5.887  -1.038   9.852
   50    HG1  THR   7           HG1      THR   7   6.603  -2.999  11.777
   51   HG21  THR   7          HG21      THR   7   4.417  -0.004  11.342
   52   HG22  THR   7          HG22      THR   7   5.878  -0.229  12.305
   53   HG23  THR   7          HG23      THR   7   4.513  -1.328  12.504
   54    H    SER   8           HN       SER   8   4.138  -2.611   7.801
   55    HA   SER   8           HA       SER   8   2.376  -0.446   7.669
   56    HB2  SER   8           HB2      SER   8   3.614  -1.423   5.730
   57    HB3  SER   8           HB1      SER   8   2.497  -2.787   5.755
   58    HG   SER   8           HG       SER   8   1.035  -1.594   4.825
   59    H    GLU   9           HN       GLU   9   1.566  -3.910   7.342
   60    HA   GLU   9           HA       GLU   9  -1.230  -3.445   7.597
   61    HB2  GLU   9           HB2      GLU   9  -1.478  -5.828   7.528
   62    HB3  GLU   9           HB1      GLU   9  -0.217  -5.383   6.387
   63    HG2  GLU   9           HG2      GLU   9   1.207  -5.863   8.672
   64    HG3  GLU   9           HG1      GLU   9  -0.090  -7.052   8.773
   65    H    PHE  10           HN       PHE  10   1.325  -4.317   9.836
   66    HA   PHE  10           HA       PHE  10  -0.452  -4.941  12.000
   67    HB2  PHE  10           HB2      PHE  10   2.436  -4.910  11.539
   68    HB3  PHE  10           HB1      PHE  10   1.996  -4.357  13.151
   69    HD1  PHE  10           HD1      PHE  10   1.216  -7.114  10.764
   70    HD2  PHE  10           HD2      PHE  10   1.755  -5.921  14.813
   71    HE1  PHE  10           HE1      PHE  10   0.943  -9.451  11.484
   72    HE2  PHE  10           HE2      PHE  10   1.484  -8.256  15.541
   73    HZ   PHE  10           HZ       PHE  10   1.077 -10.024  13.876
   74    H    PH8  11           H        PH8  11   2.065  -2.433  11.910
   75    HA   PH8  11           HA       PH8  11   0.304  -0.701  13.486
   76    HZ   PH8  11           HZ       PH8  11   4.694  -4.663  17.614
   77    HB   PH8  11           HB2      PH8  11   2.977  -1.329  13.772
   78    HBA  PH8  11           HB1      PH8  11   3.030   0.253  13.006
   79    HD1  PH8  11           HD1      PH8  11   2.056  -3.058  14.675
   80    HD2  PH8  11           HD2      PH8  11   2.911  -0.836  18.203
   81    HE1  PH8  11           HE1      PH8  11   3.527  -4.869  15.455
   82    HE2  PH8  11           HE2      PH8  11   4.384  -2.643  18.989
   83    HI   PH8  11           HI2      PH8  11   3.096   0.565  15.365
   84    HIA  PH8  11           HI1      PH8  11   1.513   1.094  14.792
   85    HJ   PH8  11           HJ1      PH8  11   0.635  -1.169  15.417
   86    HJA  PH8  11           HJ2      PH8  11   1.149  -0.165  16.772
   87    HN1  NH2  12           H1       PHE  11   0.000  -1.133  10.607
   88    HN2  NH2  12           H2       PHE  11   0.174   0.413   9.858
  Start of MODEL   17
    1    H1   HIS   1           HT1      HIS   1   5.787  -8.282   1.810
    2    H2   HIS   1           HT2      HIS   1   6.307  -9.010   3.246
    3    H3   HIS   1           HT3      HIS   1   5.412  -9.903   2.123
    4    HA   HIS   1           HA       HIS   1   7.777 -10.462   2.067
    5    HB2  HIS   1           HB2      HIS   1   8.003  -9.941  -0.462
    6    HB3  HIS   1           HB1      HIS   1   6.646 -10.928   0.070
    7    HD1  HIS   1           HD1      HIS   1   4.322 -10.049  -0.378
    8    HD2  HIS   1           HD2      HIS   1   7.292  -7.261  -1.199
    9    HE1  HIS   1           HE1      HIS   1   3.158  -8.153  -1.550
   10    HE2  HIS   1           HE2      HIS   1   4.989  -6.516  -2.113
   11    H    AIB   2           HN       AIB   2   8.114  -8.229   3.577
   12   HB11  AIB   2          HB11      AIB   2   8.863  -6.005   1.204
   13   HB12  AIB   2          HB12      AIB   2  10.172  -5.084   1.944
   14   HB13  AIB   2          HB13      AIB   2   8.556  -5.041   2.649
   15   HB21  AIB   2          HB21      AIB   2  11.741  -6.990   3.310
   16   HB22  AIB   2          HB22      AIB   2  11.248  -6.968   1.616
   17   HB23  AIB   2          HB23      AIB   2  11.013  -8.423   2.585
   18    H    GLU   3           HN       GLU   3  11.280  -5.338   4.205
   19    HA   GLU   3           HA       GLU   3  10.660  -6.020   6.890
   20    HB2  GLU   3           HB2      GLU   3  12.677  -4.589   5.568
   21    HB3  GLU   3           HB1      GLU   3  11.919  -3.426   6.646
   22    HG2  GLU   3           HG2      GLU   3  12.742  -6.120   7.645
   23    HG3  GLU   3           HG1      GLU   3  13.915  -4.813   7.492
   24    H    GLY   4           HN       GLY   4   9.516  -3.565   4.687
   25    HA2  GLY   4           HA2      GLY   4   8.171  -2.067   6.773
   26    HA3  GLY   4           HA1      GLY   4   8.117  -1.736   5.048
   27    H    LYS   5           HN       LYS   5   7.432  -4.762   4.788
   28    HA   LYS   5           HA       LYS   5   4.672  -4.434   4.438
   29    HB2  LYS   5           HB2      LYS   5   6.374  -6.260   3.559
   30    HB3  LYS   5           HB1      LYS   5   5.796  -7.152   4.959
   31    HG2  LYS   5           HG2      LYS   5   4.268  -6.248   2.547
   32    HG3  LYS   5           HG1      LYS   5   4.446  -7.875   3.204
   33    HD2  LYS   5           HD2      LYS   5   2.965  -5.623   4.565
   34    HD3  LYS   5           HD1      LYS   5   2.203  -6.889   3.602
   35    HE2  LYS   5           HE2      LYS   5   2.538  -8.491   5.190
   36    HE3  LYS   5           HE1      LYS   5   4.008  -7.733   5.801
   37    HZ1  LYS   5           HZ1      LYS   5   2.728  -6.436   7.231
   38    H    PHE   6           HN       PHE   6   6.250  -6.558   6.825
   39    HA   PHE   6           HA       PHE   6   4.112  -7.226   8.365
   40    HB2  PHE   6           HB2      PHE   6   6.999  -7.015   8.804
   41    HB3  PHE   6           HB1      PHE   6   6.055  -6.867  10.283
   42    HD1  PHE   6           HD2      PHE   6   3.835  -8.669   9.857
   43    HD2  PHE   6           HD1      PHE   6   7.930  -9.121   8.793
   44    HE1  PHE   6           HE2      PHE   6   3.583 -11.115   9.943
   45    HE2  PHE   6           HE1      PHE   6   7.686 -11.568   8.876
   46    HZ   PHE   6           HZ       PHE   6   5.510 -12.568   9.452
   47    H    THR   7           HN       THR   7   5.897  -4.194   8.465
   48    HA   THR   7           HA       THR   7   4.396  -3.228  10.736
   49    HB   THR   7           HB       THR   7   5.670  -1.170  10.505
   50    HG1  THR   7           HG1      THR   7   6.641  -2.357   8.100
   51   HG21  THR   7          HG21      THR   7   6.858  -2.797  11.719
   52   HG22  THR   7          HG22      THR   7   8.019  -2.188  10.538
   53   HG23  THR   7          HG23      THR   7   7.218  -3.737  10.271
   54    H    SER   8           HN       SER   8   4.133  -3.127   7.299
   55    HA   SER   8           HA       SER   8   2.657  -0.753   6.999
   56    HB2  SER   8           HB2      SER   8   2.788  -3.280   5.355
   57    HB3  SER   8           HB1      SER   8   1.806  -1.895   4.881
   58    HG   SER   8           HG       SER   8   4.403  -2.268   4.503
   59    H    GLU   9           HN       GLU   9   1.581  -4.119   7.434
   60    HA   GLU   9           HA       GLU   9  -1.181  -3.247   7.648
   61    HB2  GLU   9           HB2      GLU   9  -1.698  -5.653   7.844
   62    HB3  GLU   9           HB1      GLU   9  -0.762  -5.276   6.404
   63    HG2  GLU   9           HG2      GLU   9   1.083  -5.891   8.443
   64    HG3  GLU   9           HG1      GLU   9  -0.182  -7.116   8.503
   65    H    PHE  10           HN       PHE  10   1.367  -4.487   9.736
   66    HA   PHE  10           HA       PHE  10  -0.369  -4.745  12.016
   67    HB2  PHE  10           HB2      PHE  10   1.927  -5.945  11.459
   68    HB3  PHE  10           HB1      PHE  10   2.596  -4.564  12.322
   69    HD1  PHE  10           HD1      PHE  10  -0.416  -6.708  12.843
   70    HD2  PHE  10           HD2      PHE  10   3.216  -5.172  14.446
   71    HE1  PHE  10           HE1      PHE  10  -0.890  -7.830  14.981
   72    HE2  PHE  10           HE2      PHE  10   2.748  -6.292  16.587
   73    HZ   PHE  10           HZ       PHE  10   0.693  -7.623  16.856
   74    H    PH8  11           H        PH8  11   1.670  -2.291  10.644
   75    HA   PH8  11           HA       PH8  11   0.775  -0.433  12.727
   76    HZ   PH8  11           HZ       PH8  11   8.931  -0.214  12.619
   77    HB   PH8  11           HB2      PH8  11   3.380  -1.378  12.594
   78    HBA  PH8  11           HB1      PH8  11   3.466   0.172  11.769
   79    HD1  PH8  11           HD1      PH8  11   5.832  -2.281  14.692
   80    HD2  PH8  11           HD2      PH8  11   5.246   1.752  13.467
   81    HE1  PH8  11           HE1      PH8  11   8.092  -2.251  13.721
   82    HE2  PH8  11           HE2      PH8  11   7.505   1.789  12.493
   83    HI   PH8  11           HI2      PH8  11   3.154   1.342  13.658
   84    HIA  PH8  11           HI1      PH8  11   1.976   0.196  14.299
   85    HJ   PH8  11           HJ1      PH8  11   3.749  -1.312  14.956
   86    HJA  PH8  11           HJ2      PH8  11   4.025   0.283  15.654
   87    HN1  NH2  12           H1       PHE  11   0.022  -1.007   9.917
   88    HN2  NH2  12           H2       PHE  11   0.233   0.476   9.058
  Start of MODEL   18
    1    H1   HIS   1           HT1      HIS   1   9.613  -9.857   0.133
    2    H2   HIS   1           HT2      HIS   1  10.785 -10.239   1.291
    3    H3   HIS   1           HT3      HIS   1  10.903 -10.876  -0.271
    4    HA   HIS   1           HA       HIS   1  12.390  -8.909   0.348
    5    HB2  HIS   1           HB2      HIS   1  11.378  -9.913  -2.003
    6    HB3  HIS   1           HB1      HIS   1  10.964  -8.206  -2.125
    7    HD1  HIS   1           HD1      HIS   1  12.689  -7.928  -4.053
    8    HD2  HIS   1           HD2      HIS   1  14.337  -9.090  -0.421
    9    HE1  HIS   1           HE1      HIS   1  15.166  -7.577  -4.297
   10    HE2  HIS   1           HE2      HIS   1  16.151  -8.373  -2.119
   11    H    AIB   2           HN       AIB   2  10.276  -8.306   2.053
   12   HB11  AIB   2          HB11      AIB   2   7.620  -5.401   1.623
   13   HB12  AIB   2          HB12      AIB   2   7.857  -6.921   0.762
   14   HB13  AIB   2          HB13      AIB   2   8.675  -5.460   0.211
   15   HB21  AIB   2          HB21      AIB   2  10.465  -4.710   0.956
   16   HB22  AIB   2          HB22      AIB   2  11.445  -5.455   2.220
   17   HB23  AIB   2          HB23      AIB   2  10.106  -4.393   2.653
   18    H    GLU   3           HN       GLU   3  10.885  -6.348   4.108
   19    HA   GLU   3           HA       GLU   3   9.158  -7.725   5.840
   20    HB2  GLU   3           HB2      GLU   3  11.528  -5.934   6.282
   21    HB3  GLU   3           HB1      GLU   3  10.620  -6.577   7.643
   22    HG2  GLU   3           HG2      GLU   3  11.256  -8.754   7.212
   23    HG3  GLU   3           HG1      GLU   3  11.637  -8.416   5.524
   24    H    GLY   4           HN       GLY   4   9.103  -4.481   4.742
   25    HA2  GLY   4           HA2      GLY   4   8.004  -3.095   6.881
   26    HA3  GLY   4           HA1      GLY   4   7.685  -2.736   5.192
   27    H    LYS   5           HN       LYS   5   6.558  -5.574   4.959
   28    HA   LYS   5           HA       LYS   5   3.883  -5.033   4.983
   29    HB2  LYS   5           HB2      LYS   5   5.281  -7.173   4.270
   30    HB3  LYS   5           HB1      LYS   5   4.715  -7.772   5.822
   31    HG2  LYS   5           HG2      LYS   5   3.093  -6.974   3.428
   32    HG3  LYS   5           HG1      LYS   5   3.167  -8.541   4.235
   33    HD2  LYS   5           HD2      LYS   5   2.027  -6.010   5.423
   34    HD3  LYS   5           HD1      LYS   5   1.082  -7.332   4.734
   35    HE2  LYS   5           HE2      LYS   5   1.466  -8.714   6.508
   36    HE3  LYS   5           HE1      LYS   5   3.044  -8.008   6.857
   37    HZ1  LYS   5           HZ1      LYS   5   2.024  -6.455   8.223
   38    H    PHE   6           HN       PHE   6   5.524  -6.868   7.568
   39    HA   PHE   6           HA       PHE   6   3.496  -7.131   9.360
   40    HB2  PHE   6           HB2      PHE   6   6.411  -7.061   9.520
   41    HB3  PHE   6           HB1      PHE   6   5.636  -6.548  11.016
   42    HD1  PHE   6           HD2      PHE   6   4.564  -9.097   8.529
   43    HD2  PHE   6           HD1      PHE   6   5.908  -8.309  12.489
   44    HE1  PHE   6           HE2      PHE   6   4.169 -11.450   9.127
   45    HE2  PHE   6           HE1      PHE   6   5.515 -10.662  13.095
   46    HZ   PHE   6           HZ       PHE   6   4.643 -12.235  11.413
   47    H    THR   7           HN       THR   7   5.444  -4.244   8.810
   48    HA   THR   7           HA       THR   7   4.152  -2.812  10.965
   49    HB   THR   7           HB       THR   7   5.546  -0.983   9.314
   50    HG1  THR   7           HG1      THR   7   6.999  -3.398   9.759
   51   HG21  THR   7          HG21      THR   7   7.224  -1.182  11.276
   52   HG22  THR   7          HG22      THR   7   6.039  -2.292  11.966
   53   HG23  THR   7          HG23      THR   7   5.585  -0.624  11.615
   54    H    SER   8           HN       SER   8   3.681  -3.289   7.589
   55    HA   SER   8           HA       SER   8   2.349  -0.923   6.906
   56    HB2  SER   8           HB2      SER   8   1.991  -3.729   5.828
   57    HB3  SER   8           HB1      SER   8   1.324  -2.278   5.080
   58    HG   SER   8           HG       SER   8   4.065  -2.887   5.489
   59    H    GLU   9           HN       GLU   9   1.070  -4.019   8.120
   60    HA   GLU   9           HA       GLU   9  -1.585  -2.851   8.360
   61    HB2  GLU   9           HB2      GLU   9  -2.250  -5.130   9.122
   62    HB3  GLU   9           HB1      GLU   9  -1.524  -5.096   7.522
   63    HG2  GLU   9           HG2      GLU   9   0.549  -5.509   9.409
   64    HG3  GLU   9           HG1      GLU   9  -0.767  -6.620   9.787
   65    H    PHE  10           HN       PHE  10   1.047  -3.931  10.428
   66    HA   PHE  10           HA       PHE  10  -0.417  -3.657  12.867
   67    HB2  PHE  10           HB2      PHE  10   1.713  -5.047  12.438
   68    HB3  PHE  10           HB1      PHE  10   2.583  -3.531  12.652
   69    HD1  PHE  10           HD2      PHE  10  -0.261  -5.205  14.398
   70    HD2  PHE  10           HD1      PHE  10   3.570  -3.380  14.710
   71    HE1  PHE  10           HE2      PHE  10  -0.308  -5.534  16.836
   72    HE2  PHE  10           HE1      PHE  10   3.531  -3.706  17.149
   73    HZ   PHE  10           HZ       PHE  10   1.590  -4.783  18.214
   74    H    PH8  11           H        PH8  11   1.823  -1.622  11.057
   75    HA   PH8  11           HA       PH8  11   1.153   0.614  12.854
   76    HZ   PH8  11           HZ       PH8  11   8.022   3.865   8.568
   77    HB   PH8  11           HB2      PH8  11   3.531   0.014  12.915
   78    HBA  PH8  11           HB1      PH8  11   3.634   0.220  11.172
   79    HD1  PH8  11           HD1      PH8  11   6.801   4.186  12.640
   80    HD2  PH8  11           HD2      PH8  11   4.992   1.288  10.103
   81    HE1  PH8  11           HE1      PH8  11   8.217   4.941  10.775
   82    HE2  PH8  11           HE2      PH8  11   6.406   2.036   8.233
   83    HI   PH8  11           HI2      PH8  11   3.279   2.562  11.342
   84    HIA  PH8  11           HI1      PH8  11   2.858   2.434  13.051
   85    HJ   PH8  11           HJ1      PH8  11   5.331   1.288  12.999
   86    HJA  PH8  11           HJ2      PH8  11   4.999   2.967  13.423
   87    HN1  NH2  12           H1       PHE  11   0.665  -0.628   9.797
   88    HN2  NH2  12           H2       PHE  11   0.233   0.825   8.973
  Start of MODEL   19
    1    H1   HIS   1           HT1      HIS   1   7.809  -9.088  -0.316
    2    H2   HIS   1           HT2      HIS   1   6.532  -8.053   0.081
    3    H3   HIS   1           HT3      HIS   1   6.216  -9.659  -0.347
    4    HA   HIS   1           HA       HIS   1   6.119  -9.093   2.101
    5    HB2  HIS   1           HB2      HIS   1   6.272 -11.378   1.048
    6    HB3  HIS   1           HB1      HIS   1   8.019 -11.288   1.248
    7    HD1  HIS   1           HD1      HIS   1   5.425 -10.252   3.807
    8    HD2  HIS   1           HD2      HIS   1   8.358 -13.137   3.231
    9    HE1  HIS   1           HE1      HIS   1   5.580 -11.496   5.987
   10    HE2  HIS   1           HE2      HIS   1   7.422 -13.180   5.642
   11    H    AIB   2           HN       AIB   2   7.984  -7.135   1.170
   12   HB11  AIB   2          HB11      AIB   2   9.534  -5.571   0.700
   13   HB12  AIB   2          HB12      AIB   2  10.845  -5.163   1.808
   14   HB13  AIB   2          HB13      AIB   2   9.174  -4.816   2.252
   15   HB21  AIB   2          HB21      AIB   2  11.309  -7.391   1.060
   16   HB22  AIB   2          HB22      AIB   2  10.779  -8.706   2.107
   17   HB23  AIB   2          HB23      AIB   2  11.746  -7.389   2.768
   18    H    GLU   3           HN       GLU   3  11.374  -5.913   4.031
   19    HA   GLU   3           HA       GLU   3  10.273  -6.937   6.438
   20    HB2  GLU   3           HB2      GLU   3  11.925  -5.525   7.564
   21    HB3  GLU   3           HB1      GLU   3  12.651  -6.400   6.223
   22    HG2  GLU   3           HG2      GLU   3  12.499  -4.391   4.836
   23    HG3  GLU   3           HG1      GLU   3  11.791  -3.516   6.192
   24    H    GLY   4           HN       GLY   4   9.852  -3.963   4.653
   25    HA2  GLY   4           HA2      GLY   4   8.714  -2.388   6.688
   26    HA3  GLY   4           HA1      GLY   4   8.449  -2.173   4.964
   27    H    LYS   5           HN       LYS   5   7.356  -4.912   4.691
   28    HA   LYS   5           HA       LYS   5   4.645  -4.340   4.917
   29    HB2  LYS   5           HB2      LYS   5   5.067  -6.063   3.444
   30    HB3  LYS   5           HB1      LYS   5   6.235  -6.832   4.508
   31    HG2  LYS   5           HG2      LYS   5   3.376  -6.791   5.332
   32    HG3  LYS   5           HG1      LYS   5   3.878  -7.901   4.055
   33    HD2  LYS   5           HD2      LYS   5   5.187  -9.145   5.461
   34    HD3  LYS   5           HD1      LYS   5   5.511  -7.787   6.538
   35    HE2  LYS   5           HE2      LYS   5   2.929  -9.331   6.323
   36    HE3  LYS   5           HE1      LYS   5   4.099  -9.432   7.637
   37    HZ1  LYS   5           HZ1      LYS   5   3.540  -6.988   8.002
   38    H    PHE   6           HN       PHE   6   6.846  -5.817   7.207
   39    HA   PHE   6           HA       PHE   6   5.199  -7.037   9.003
   40    HB2  PHE   6           HB2      PHE   6   7.812  -6.453   9.008
   41    HB3  PHE   6           HB1      PHE   6   7.267  -5.257  10.179
   42    HD1  PHE   6           HD2      PHE   6   6.895  -8.888   9.414
   43    HD2  PHE   6           HD1      PHE   6   7.161  -5.860  12.393
   44    HE1  PHE   6           HE2      PHE   6   6.886 -10.616  11.166
   45    HE2  PHE   6           HE1      PHE   6   7.153  -7.583  14.150
   46    HZ   PHE   6           HZ       PHE   6   7.015  -9.964  13.537
   47    H    THR   7           HN       THR   7   6.224  -3.638   9.401
   48    HA   THR   7           HA       THR   7   4.085  -3.166  11.259
   49    HB   THR   7           HB       THR   7   5.833  -1.032  10.052
   50    HG1  THR   7           HG1      THR   7   7.300  -2.492  10.833
   51   HG21  THR   7          HG21      THR   7   4.164  -0.046  11.364
   52   HG22  THR   7          HG22      THR   7   5.543  -0.161  12.457
   53   HG23  THR   7          HG23      THR   7   4.227  -1.329  12.572
   54    H    SER   8           HN       SER   8   4.667  -2.540   7.867
   55    HA   SER   8           HA       SER   8   2.873  -0.522   7.326
   56    HB2  SER   8           HB2      SER   8   3.482  -2.975   5.662
   57    HB3  SER   8           HB1      SER   8   2.630  -1.552   5.064
   58    HG   SER   8           HG       SER   8   5.180  -1.898   5.035
   59    H    GLU   9           HN       GLU   9   2.226  -3.934   7.883
   60    HA   GLU   9           HA       GLU   9  -0.620  -3.555   7.406
   61    HB2  GLU   9           HB2      GLU   9  -0.814  -5.960   7.694
   62    HB3  GLU   9           HB1      GLU   9   0.474  -5.591   6.556
   63    HG2  GLU   9           HG2      GLU   9   1.980  -5.741   8.695
   64    HG3  GLU   9           HG1      GLU   9   0.633  -6.700   9.309
   65    H    PHE  10           HN       PHE  10   1.574  -4.405  10.049
   66    HA   PHE  10           HA       PHE  10  -0.333  -4.835  12.043
   67    HB2  PHE  10           HB2      PHE  10   2.544  -4.057  12.018
   68    HB3  PHE  10           HB1      PHE  10   1.657  -3.865  13.525
   69    HD1  PHE  10           HD2      PHE  10   1.897  -6.446  10.834
   70    HD2  PHE  10           HD1      PHE  10   1.923  -5.586  15.002
   71    HE1  PHE  10           HE2      PHE  10   2.222  -8.836  11.322
   72    HE2  PHE  10           HE1      PHE  10   2.249  -7.974  15.497
   73    HZ   PHE  10           HZ       PHE  10   2.399  -9.603  13.655
   74    H    PH8  11           H        PH8  11   1.088  -1.875  10.811
   75    HA   PH8  11           HA       PH8  11  -0.806  -0.339  12.465
   76    HZ   PH8  11           HZ       PH8  11  -0.037   7.718  13.976
   77    HB   PH8  11           HB2      PH8  11   1.771  -0.144  12.910
   78    HBA  PH8  11           HB1      PH8  11   1.751   0.865  11.470
   79    HD1  PH8  11           HD1      PH8  11  -1.623   3.778  14.337
   80    HD2  PH8  11           HD2      PH8  11   1.321   4.619  11.382
   81    HE1  PH8  11           HE1      PH8  11  -1.551   6.121  15.083
   82    HE2  PH8  11           HE2      PH8  11   1.400   6.964  12.123
   83    HI   PH8  11           HI2      PH8  11   0.201   1.327  14.009
   84    HIA  PH8  11           HI1      PH8  11   1.596   2.244  13.435
   85    HJ   PH8  11           HJ1      PH8  11  -1.219   2.256  12.467
   86    HJA  PH8  11           HJ2      PH8  11   0.073   2.578  11.312
   87    HN1  NH2  12           H1       PHE  11   0.911  -0.562   9.401
   88    HN2  NH2  12           H2       PHE  11  -0.183   0.418   8.495
  Start of MODEL   20
    1    H1   HIS   1           HT1      HIS   1  11.161  -7.758  -0.286
    2    H2   HIS   1           HT2      HIS   1  10.186  -9.137  -0.381
    3    H3   HIS   1           HT3      HIS   1  11.847  -9.255  -0.677
    4    HA   HIS   1           HA       HIS   1  11.703 -10.067   1.449
    5    HB2  HIS   1           HB2      HIS   1  12.812  -7.509   1.010
    6    HB3  HIS   1           HB1      HIS   1  12.024  -7.431   2.582
    7    HD1  HIS   1           HD1      HIS   1  14.607  -7.172   3.379
    8    HD2  HIS   1           HD2      HIS   1  13.447 -10.907   1.973
    9    HE1  HIS   1           HE1      HIS   1  16.359  -8.775   4.205
   10    HE2  HIS   1           HE2      HIS   1  15.681 -11.015   3.271
   11    H    AIB   2           HN       AIB   2   9.502  -7.372   0.959
   12   HB11  AIB   2          HB11      AIB   2   7.188  -9.316   1.407
   13   HB12  AIB   2          HB12      AIB   2   6.072  -8.545   2.534
   14   HB13  AIB   2          HB13      AIB   2   7.390  -9.546   3.143
   15   HB21  AIB   2          HB21      AIB   2   6.734  -6.870   0.887
   16   HB22  AIB   2          HB22      AIB   2   7.992  -5.751   1.414
   17   HB23  AIB   2          HB23      AIB   2   6.578  -6.031   2.430
   18    H    GLU   3           HN       GLU   3  10.134  -6.673   3.431
   19    HA   GLU   3           HA       GLU   3   9.637  -7.203   6.171
   20    HB2  GLU   3           HB2      GLU   3  11.610  -5.306   4.887
   21    HB3  GLU   3           HB1      GLU   3  11.627  -5.791   6.577
   22    HG2  GLU   3           HG2      GLU   3  11.647  -7.983   4.612
   23    HG3  GLU   3           HG1      GLU   3  13.089  -6.971   4.660
   24    H    GLY   4           HN       GLY   4   8.902  -4.530   4.071
   25    HA2  GLY   4           HA2      GLY   4   8.359  -2.687   6.227
   26    HA3  GLY   4           HA1      GLY   4   8.053  -2.416   4.518
   27    H    LYS   5           HN       LYS   5   6.566  -5.068   4.460
   28    HA   LYS   5           HA       LYS   5   3.977  -4.002   4.818
   29    HB2  LYS   5           HB2      LYS   5   4.453  -5.798   3.216
   30    HB3  LYS   5           HB1      LYS   5   4.834  -6.889   4.542
   31    HG2  LYS   5           HG2      LYS   5   2.214  -5.703   4.857
   32    HG3  LYS   5           HG1      LYS   5   2.372  -6.549   3.318
   33    HD2  LYS   5           HD2      LYS   5   1.745  -8.312   4.611
   34    HD3  LYS   5           HD1      LYS   5   3.484  -8.386   4.892
   35    HE2  LYS   5           HE2      LYS   5   1.967  -8.537   6.933
   36    HE3  LYS   5           HE1      LYS   5   3.297  -7.388   7.004
   37    HZ1  LYS   5           HZ1      LYS   5   1.681  -5.845   7.459
   38    H    PHE   6           HN       PHE   6   5.908  -6.261   6.747
   39    HA   PHE   6           HA       PHE   6   4.236  -7.182   8.634
   40    HB2  PHE   6           HB2      PHE   6   6.838  -7.291   8.469
   41    HB3  PHE   6           HB1      PHE   6   6.789  -5.925   9.578
   42    HD1  PHE   6           HD2      PHE   6   5.795  -6.195  11.825
   43    HD2  PHE   6           HD1      PHE   6   6.364  -9.496   9.200
   44    HE1  PHE   6           HE2      PHE   6   5.539  -7.742  13.721
   45    HE2  PHE   6           HE1      PHE   6   6.108 -11.049  11.091
   46    HZ   PHE   6           HZ       PHE   6   5.695 -10.173  13.355
   47    H    THR   7           HN       THR   7   5.829  -4.002   8.931
   48    HA   THR   7           HA       THR   7   4.087  -3.292  11.118
   49    HB   THR   7           HB       THR   7   5.715  -1.154   9.902
   50    HG1  THR   7           HG1      THR   7   7.535  -2.221   9.901
   51   HG21  THR   7          HG21      THR   7   5.073  -0.470  11.961
   52   HG22  THR   7          HG22      THR   7   6.488  -1.382  12.485
   53   HG23  THR   7          HG23      THR   7   4.887  -2.117  12.564
   54    H    SER   8           HN       SER   8   4.107  -2.895   7.698
   55    HA   SER   8           HA       SER   8   2.668  -0.523   7.405
   56    HB2  SER   8           HB2      SER   8   2.231  -1.201   5.200
   57    HB3  SER   8           HB1      SER   8   3.721  -2.056   5.596
   58    HG   SER   8           HG       SER   8   1.960  -3.313   4.588
   59    H    GLU   9           HN       GLU   9   1.601  -3.802   8.090
   60    HA   GLU   9           HA       GLU   9  -1.192  -2.987   8.126
   61    HB2  GLU   9           HB2      GLU   9   0.080  -5.684   8.618
   62    HB3  GLU   9           HB1      GLU   9  -1.649  -5.376   8.531
   63    HG2  GLU   9           HG2      GLU   9  -1.648  -5.435   6.315
   64    HG3  GLU   9           HG1      GLU   9  -0.243  -4.380   6.202
   65    H    PHE  10           HN       PHE  10   1.294  -4.184  10.335
   66    HA   PHE  10           HA       PHE  10  -0.325  -4.323  12.635
   67    HB2  PHE  10           HB2      PHE  10   2.426  -4.690  12.005
   68    HB3  PHE  10           HB1      PHE  10   2.339  -3.588  13.374
   69    HD1  PHE  10           HD1      PHE  10   0.436  -4.391  15.151
   70    HD2  PHE  10           HD2      PHE  10   2.676  -6.896  12.540
   71    HE1  PHE  10           HE1      PHE  10   0.062  -6.296  16.663
   72    HE2  PHE  10           HE2      PHE  10   2.305  -8.805  14.046
   73    HZ   PHE  10           HZ       PHE  10   0.996  -8.507  16.111
   74    H    PH8  11           H        PH8  11   1.637  -1.721  11.278
   75    HA   PH8  11           HA       PH8  11   0.423   0.136  13.216
   76    HZ   PH8  11           HZ       PH8  11   5.623  -2.288  18.854
   77    HB   PH8  11           HB2      PH8  11   3.124   0.041  11.938
   78    HBA  PH8  11           HB1      PH8  11   2.449   1.602  12.382
   79    HD1  PH8  11           HD1      PH8  11   2.112  -0.727  17.009
   80    HD2  PH8  11           HD2      PH8  11   5.277  -2.249  14.605
   81    HE1  PH8  11           HE1      PH8  11   3.394  -1.258  19.040
   82    HE2  PH8  11           HE2      PH8  11   6.565  -2.784  16.633
   83    HI   PH8  11           HI2      PH8  11   3.918   0.675  14.115
   84    HIA  PH8  11           HI1      PH8  11   2.265   0.914  14.687
   85    HJ   PH8  11           HJ1      PH8  11   3.210  -1.729  13.622
   86    HJA  PH8  11           HJ2      PH8  11   1.791  -1.386  14.610
   87    HN1  NH2  12           H1       PHE  11   1.059  -0.526   9.860
   88    HN2  NH2  12           H2       PHE  11   0.131   0.777   9.210