*HEADER    DE NOVO PROTEIN                         04-MAR-15   2N09              
*TITLE     NMR STRUCTURE OF A SHORT HYDROPHOBIC 11MER PEPTIDE IN DMSO-D6/H2O     
*TITLE    2 (1:3) SOLUTION                                                       
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: SHORT HYDROPHOBIC PEPTIDE WITH CYCLIC CONSTRAINTS;         
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    HYDROPHOBIC PEPTIDE, GLP-1R AGONIST, DE NOVO PROTEIN                  
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*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   1   15-APR-15 2N09    0                                                


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

! H A E G T F T S D F F NH2  7(S) 6-5(M) 4,3 (W) and 2,1 (vW)

!H1
assi(resi 1  and name  HA )(resi  2  and name  HN )       0.0 0.0  2.7   ! (7)s


assi(resi 1  and name  HB2)(resi  2  and name  HN )       0.0 0.0  5.0   ! (4)w
assi(resi 1  and name  HA )(resi  2  and name  HD2 )       0.0 0.0  5.0   ! (4)w 

!A2
assi(resi 2  and name  HN  )(resi  3  and name  HN )       0.0 0.0  6.0   ! (2)vw

assi(resi 2  and name  HB* )(resi  2  and name  HN )       0.0 0.0  4.5   ! (6)m + 1.0 corr
assi(resi 2  and name  HB* )(resi  3  and name  HN )       0.0 0.0  6.0   ! (4)w + 1.0 corr

assi(resi 2  and name  HB* )(resi  4  and name  HN )       0.0 0.0  6.0   ! (5)w + 1.0 corr


!E3
assi(resi 3  and name  HA   )(resi  4  and name  HN )       0.0 0.0  3.5   ! (8)m
assi(resi 3  and name  HA   )(resi  5  and name  HN )       0.0 0.0  6.0   ! (3) w
assi(resi 3  and name  HB1  )(resi  4  and name  HN )       0.0 0.0  6.0   ! (2)vw
assi(resi 3  and name  HB2  )(resi  4  and name  HN )       0.0 0.0  6.0   ! (2)vw
assi(resi 3  and name  HG*  )(resi  4  and name  HN )       0.0 0.0  6.0   ! (2)vw


!G4
assi(resi 4  and name  HA1  )(resi  5  and name  HN )       0.0 0.0  3.5       ! (7)m
assi(resi 4  and name  HN  )(resi  5  and name  HN )       0.0 0.0  5.0       ! (3)w

!T5
assi(resi 5  and name  HA  )(resi  6  and name  HN )       0.0 0.0  2.7       ! (7)s
assi(resi 5  and name  HA  )(resi  7  and name  HN )       0.0 0.0  5.0       ! (3)w
assi(resi 5  and name  HG2  )(resi  7  and name  HN )       0.0 0.0  6.0       ! (3)w + corr
assi(resi 5  and name  HN  )(resi  6  and name  HN )       0.0 0.0  5.0       ! (3)w
assi(resi 5  and name  HN  )(resi  7  and name  HN )       0.0 0.0  6.0       ! (2)w

!F6
assi(resi 6  and name  HN  )(resi  6  and name  HB1 )       0.0 0.0  2.7       ! (7)s
assi(resi 6  and name  HN  )(resi  6  and name  HB2 )       0.0 0.0  5.0       ! (4)w
assi(resi 6  and name  HB1 )(resi  7  and name  HN )       0.0 0.0  3.5       ! (6)m
assi(resi 6  and name  HB2 )(resi  7  and name  HN )       0.0 0.0  5.0       ! (3 w
assi(resi 6  and name  HN  )(resi  5  and name  HD2 )       0.0 0.0  6.0       ! (1)vw
assi(resi 6  and name  HN )(resi  7  and name  HN )       0.0 0.0  5.0       ! (3)w
assi(resi 6  and name  HB1 )(resi  7  and name  HG2 )       0.0 0.0  6.0       ! (1)vw

!T7
assi(resi 7  and name  HA  )(resi  11  and name  HD )       0.0 0.0  6.0       ! (1)vw
assi(resi 7  and name  HA  )(resi  10  and name  HD )       0.0 0.0  5.0       ! (3)w
assi(resi 7  and name  HG2  )(resi  8  and name  HN )       0.0 0.0  6.0       ! (2)vw
assi(resi 7  and name  HN  )(resi  8  and name  HN )       0.0 0.0  5.0       ! (3)w


!S8
assi(resi 8  and name  HA  )(resi  9  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       ! (2)vw 
assi(resi 8  and name  HB* )(resi  9  and name  HN )       0.0 0.0  6.0       ! (2 v w
assi(resi 8  and name  HN )(resi  9  and name  HN )       0.0 0.0  5.0       ! (4  w

!D9
assi(resi 9  and name  HA  )(resi  10  and name HN )       0.0 0.0  5.0       ! (3)w
assi(resi 9  and name  HN  )(resi  10  and name HN )       0.0 0.0  5.0       ! (4)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  HA  )(resi  10  and name HB2 )       0.0 0.0  5.0       ! (3)w
assi(resi 10 and name  HA  )(resi  9  and name HB* )       0.0 0.0  6.0       ! (2)vw
assi(resi 10 and name  HN  )(resi  11 and name  HN )       0.0 0.0  5.0       ! (3)w


!F11
assi(resi 11 and name  HA  )(resi  11  and name H1 )       0.0 0.0  5.0       ! (4)w 
assi(resi 11 and name  HA  )(resi  11  and name H2 )       0.0 0.0  5.0       ! (3)w
assi(resi 11 and name  HA  )(resi  11  and name HB1 )       0.0 0.0  5.0       ! (3)w 
assi(resi 11 and name  HA  )(resi  11  and name HB2 )       0.0 0.0  6.0       ! (2)vw
assi(resi 11 and name  HA  )(resi  11  and name HD* )       0.0 0.0  6.0       ! (4)w
assi(resi 11 and name  HB*  )(resi  11  and name HD* )       0.0 0.0  5.0       ! (4)w



!H-Bonds

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  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 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  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  7 and name  O     )(resid 11 and name  HN   ) 1.88 0.3 0.42
!assign (resid  7 and name  O     )(resid 11 and name  N    ) 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 -22.705   9.072  21.284
    2    H2   HIS   1           HT2      HIS   1 -24.259   8.878  20.645
    3    H3   HIS   1           HT3      HIS   1 -22.904   8.608  19.669
    4    HA   HIS   1           HA       HIS   1 -22.297   6.842  21.428
    5    HB2  HIS   1           HB2      HIS   1 -25.076   7.645  22.055
    6    HB3  HIS   1           HB1      HIS   1 -24.774   5.911  22.028
    7    HD1  HIS   1           HD1      HIS   1 -24.017   4.979  24.184
    8    HD2  HIS   1           HD2      HIS   1 -23.072   9.010  23.831
    9    HE1  HIS   1           HE1      HIS   1 -22.972   5.619  26.380
   10    HE2  HIS   1           HE2      HIS   1 -22.495   8.085  26.177
   11    H    AIB   2           HN       ALA   2 -21.659   6.197  19.307
   12   HB11  AIB   2          HB11      ALA   2 -23.918   3.674  19.095
   13   HB12  AIB   2          HB12      ALA   2 -22.292   3.062  18.791
   14   HB13  AIB   2          HB13      ALA   2 -23.499   3.036  17.505
   15   HB21  AIB   2          HB21      ALA   2 -21.391   3.979  16.549
   16   HB22  AIB   2          HB22      ALA   2 -20.581   4.669  17.955
   17   HB23  AIB   2          HB23      ALA   2 -21.144   5.722  16.657
   18    H    GLU   3           HN       GLU   3 -25.232   4.693  17.922
   19    HA   GLU   3           HA       GLU   3 -25.904   5.399  15.319
   20    HB2  GLU   3           HB2      GLU   3 -27.654   5.849  17.737
   21    HB3  GLU   3           HB1      GLU   3 -28.173   5.561  16.082
   22    HG2  GLU   3           HG2      GLU   3 -28.116   3.364  16.355
   23    HG3  GLU   3           HG1      GLU   3 -26.492   3.421  17.039
   24    H    GLY   4           HN       GLY   4 -25.281   7.396  18.113
   25    HA2  GLY   4           HA2      GLY   4 -26.271   9.792  16.783
   26    HA3  GLY   4           HA1      GLY   4 -25.617   9.699  18.411
   27    H    THR   5           HN       THR   5 -23.252   8.174  17.367
   28    HA   THR   5           HA       THR   5 -21.090   8.679  16.855
   29    HB   THR   5           HB       THR   5 -21.763  10.582  14.712
   30    HG1  THR   5           HG1      THR   5 -23.334   9.448  13.880
   31   HG21  THR   5          HG21      THR   5 -20.596   8.386  13.582
   32   HG22  THR   5          HG22      THR   5 -19.969   8.320  15.229
   33   HG23  THR   5          HG23      THR   5 -19.719   9.764  14.248
   34    H    PHE   6           HN       PHE   6 -19.678  10.772  16.042
   35    HA   PHE   6           HA       PHE   6 -19.768  12.539  18.281
   36    HB2  PHE   6           HB2      PHE   6 -17.639  11.868  17.272
   37    HB3  PHE   6           HB1      PHE   6 -18.093  12.654  15.763
   38    HD1  PHE   6           HD2      PHE   6 -16.966  13.161  19.200
   39    HD2  PHE   6           HD1      PHE   6 -18.053  15.060  15.550
   40    HE1  PHE   6           HE2      PHE   6 -15.956  15.259  19.995
   41    HE2  PHE   6           HE1      PHE   6 -17.044  17.161  16.338
   42    HZ   PHE   6           HZ       PHE   6 -15.994  17.263  18.564
   43    H    THR   7           HN       THR   7 -20.781  12.724  14.934
   44    HA   THR   7           HA       THR   7 -21.072  15.452  14.591
   45    HB   THR   7           HB       THR   7 -21.440  13.941  12.744
   46    HG1  THR   7           HG1      THR   7 -23.501  14.834  12.019
   47   HG21  THR   7          HG21      THR   7 -22.705  12.291  14.383
   48   HG22  THR   7          HG22      THR   7 -23.018  12.283  12.647
   49   HG23  THR   7          HG23      THR   7 -24.123  13.119  13.738
   50    H    SER   8           HN       SER   8 -23.369  13.163  16.038
   51    HA   SER   8           HA       SER   8 -25.175  15.335  16.732
   52    HB2  SER   8           HB2      SER   8 -25.535  12.458  17.536
   53    HB3  SER   8           HB1      SER   8 -26.768  13.688  17.258
   54    HG   SER   8           HG       SER   8 -26.127  13.628  15.019
   55    H    ASP   9           HN       ASP   9 -22.960  13.088  18.284
   56    HA   ASP   9           HA       ASP   9 -23.671  14.059  20.932
   57    HB2  ASP   9           HB2      ASP   9 -21.623  12.009  20.067
   58    HB3  ASP   9           HB1      ASP   9 -22.047  12.380  21.735
   59    H    PHE  10           HN       PHE  10 -22.186  15.674  18.768
   60    HA   PHE  10           HA       PHE  10 -19.554  16.132  19.383
   61    HB2  PHE  10           HB2      PHE  10 -19.839  18.369  18.476
   62    HB3  PHE  10           HB1      PHE  10 -20.775  17.219  17.527
   63    HD1  PHE  10           HD1      PHE  10 -23.251  17.090  17.868
   64    HD2  PHE  10           HD2      PHE  10 -20.866  20.182  19.560
   65    HE1  PHE  10           HE1      PHE  10 -25.268  18.460  18.199
   66    HE2  PHE  10           HE2      PHE  10 -22.878  21.557  19.895
   67    HZ   PHE  10           HZ       PHE  10 -25.083  20.696  19.214
   68    H    PHE  11           HN       PHE  11 -18.740  18.274  20.419
   69    HA   PHE  11           HA       PHE  11 -18.323  19.455  22.315
   70    HB2  PHE  11           HB2      PHE  11 -20.560  20.402  21.902
   71    HB3  PHE  11           HB1      PHE  11 -21.284  19.087  22.821
   72    HD1  PHE  11           HD1      PHE  11 -18.808  21.845  23.161
   73    HD2  PHE  11           HD2      PHE  11 -21.681  19.360  25.078
   74    HE1  PHE  11           HE1      PHE  11 -18.560  23.159  25.226
   75    HE2  PHE  11           HE2      PHE  11 -21.440  20.670  27.147
   76    HZ   PHE  11           HZ       PHE  11 -19.878  22.573  27.222
   77    HN1  NH2  12           H2       PHE  11 -17.802  16.327  24.104
   78    HN2  NH2  12           H1       PHE  11 -17.442  17.026  22.566
  Start of MODEL    2
    1    H1   HIS   1           HT1      HIS   1 -22.648   7.310  21.366
    2    H2   HIS   1           HT2      HIS   1 -23.705   8.526  21.881
    3    H3   HIS   1           HT3      HIS   1 -23.404   8.311  20.230
    4    HA   HIS   1           HA       HIS   1 -24.614   6.200  21.903
    5    HB2  HIS   1           HB2      HIS   1 -25.861   8.469  21.817
    6    HB3  HIS   1           HB1      HIS   1 -26.174   8.069  20.131
    7    HD1  HIS   1           HD1      HIS   1 -26.534   6.189  23.432
    8    HD2  HIS   1           HD2      HIS   1 -28.600   6.926  19.903
    9    HE1  HIS   1           HE1      HIS   1 -28.714   4.955  23.659
   10    HE2  HIS   1           HE2      HIS   1 -29.916   5.354  21.481
   11    H    AIB   2           HN       ALA   2 -22.656   5.689  20.083
   12   HB11  AIB   2          HB11      ALA   2 -24.965   3.632  18.806
   13   HB12  AIB   2          HB12      ALA   2 -23.468   2.722  19.016
   14   HB13  AIB   2          HB13      ALA   2 -24.115   2.994  17.398
   15   HB21  AIB   2          HB21      ALA   2 -21.175   5.160  17.764
   16   HB22  AIB   2          HB22      ALA   2 -21.627   3.471  17.531
   17   HB23  AIB   2          HB23      ALA   2 -21.350   4.094  19.158
   18    H    GLU   3           HN       GLU   3 -25.491   4.812  17.154
   19    HA   GLU   3           HA       GLU   3 -24.832   5.757  14.616
   20    HB2  GLU   3           HB2      GLU   3 -27.166   5.004  15.961
   21    HB3  GLU   3           HB1      GLU   3 -27.457   6.660  15.447
   22    HG2  GLU   3           HG2      GLU   3 -26.706   4.326  13.705
   23    HG3  GLU   3           HG1      GLU   3 -28.258   5.160  13.764
   24    H    GLY   4           HN       GLY   4 -25.395   7.465  17.609
   25    HA2  GLY   4           HA2      GLY   4 -25.808  10.045  16.539
   26    HA3  GLY   4           HA1      GLY   4 -25.236   9.689  18.162
   27    H    THR   5           HN       THR   5 -22.864   8.303  17.424
   28    HA   THR   5           HA       THR   5 -20.650   8.820  17.189
   29    HB   THR   5           HB       THR   5 -21.033  10.418  14.750
   30    HG1  THR   5           HG1      THR   5 -22.871   9.143  14.528
   31   HG21  THR   5          HG21      THR   5 -19.796   7.740  14.689
   32   HG22  THR   5          HG22      THR   5 -19.040   8.909  15.772
   33   HG23  THR   5          HG23      THR   5 -19.206   9.277  14.056
   34    H    PHE   6           HN       PHE   6 -19.217  10.877  16.180
   35    HA   PHE   6           HA       PHE   6 -19.255  12.785  18.207
   36    HB2  PHE   6           HB2      PHE   6 -17.244  12.417  16.952
   37    HB3  PHE   6           HB1      PHE   6 -18.034  12.863  15.444
   38    HD1  PHE   6           HD1      PHE   6 -18.148  14.592  18.730
   39    HD2  PHE   6           HD2      PHE   6 -16.813  14.687  14.690
   40    HE1  PHE   6           HE1      PHE   6 -17.408  16.919  19.033
   41    HE2  PHE   6           HE2      PHE   6 -16.070  17.014  14.986
   42    HZ   PHE   6           HZ       PHE   6 -16.367  18.133  17.160
   43    H    THR   7           HN       THR   7 -20.753  12.811  15.021
   44    HA   THR   7           HA       THR   7 -21.476  15.487  14.839
   45    HB   THR   7           HB       THR   7 -21.773  14.013  12.949
   46    HG1  THR   7           HG1      THR   7 -24.374  14.823  13.765
   47   HG21  THR   7          HG21      THR   7 -22.503  12.058  14.470
   48   HG22  THR   7          HG22      THR   7 -23.222  12.185  12.865
   49   HG23  THR   7          HG23      THR   7 -24.128  12.717  14.281
   50    H    SER   8           HN       SER   8 -23.131  12.815  16.467
   51    HA   SER   8           HA       SER   8 -25.294  14.548  17.322
   52    HB2  SER   8           HB2      SER   8 -25.503  12.053  16.690
   53    HB3  SER   8           HB1      SER   8 -24.836  11.733  18.291
   54    HG   SER   8           HG       SER   8 -27.203  13.177  17.685
   55    H    ASP   9           HN       ASP   9 -22.322  13.249  18.577
   56    HA   ASP   9           HA       ASP   9 -22.764  13.501  21.320
   57    HB2  ASP   9           HB2      ASP   9 -20.273  13.698  19.639
   58    HB3  ASP   9           HB1      ASP   9 -20.219  13.876  21.390
   59    H    PHE  10           HN       PHE  10 -21.987  15.897  18.892
   60    HA   PHE  10           HA       PHE  10 -21.958  18.171  18.938
   61    HB2  PHE  10           HB2      PHE  10 -23.781  17.407  21.097
   62    HB3  PHE  10           HB1      PHE  10 -23.045  18.987  21.342
   63    HD1  PHE  10           HD2      PHE  10 -23.010  20.459  19.090
   64    HD2  PHE  10           HD1      PHE  10 -25.786  17.366  20.003
   65    HE1  PHE  10           HE2      PHE  10 -24.629  21.456  17.527
   66    HE2  PHE  10           HE1      PHE  10 -27.410  18.356  18.443
   67    HZ   PHE  10           HZ       PHE  10 -26.832  20.404  17.203
   68    H    PHE  11           HN       PHE  11 -19.744  16.629  20.052
   69    HA   PHE  11           HA       PHE  11 -17.720  17.047  21.005
   70    HB2  PHE  11           HB2      PHE  11 -18.627  19.555  20.210
   71    HB3  PHE  11           HB1      PHE  11 -18.164  19.787  21.892
   72    HD1  PHE  11           HD2      PHE  11 -15.829  19.031  22.589
   73    HD2  PHE  11           HD1      PHE  11 -17.021  19.514  18.532
   74    HE1  PHE  11           HE2      PHE  11 -13.467  19.188  21.917
   75    HE2  PHE  11           HE1      PHE  11 -14.662  19.672  17.853
   76    HZ   PHE  11           HZ       PHE  11 -12.881  19.510  19.547
   77    HN1  NH2  12           H2       PHE  11 -19.553  18.401  24.419
   78    HN2  NH2  12           H1       PHE  11 -19.810  19.198  22.908
  Start of MODEL    3
    1    H1   HIS   1           HT1      HIS   1 -25.533   5.312  21.977
    2    H2   HIS   1           HT2      HIS   1 -26.133   3.938  21.195
    3    H3   HIS   1           HT3      HIS   1 -27.183   4.945  22.058
    4    HA   HIS   1           HA       HIS   1 -27.308   5.214  19.611
    5    HB2  HIS   1           HB2      HIS   1 -27.006   7.789  19.810
    6    HB3  HIS   1           HB1      HIS   1 -28.196   6.995  20.835
    7    HD1  HIS   1           HD1      HIS   1 -24.727   8.485  20.996
    8    HD2  HIS   1           HD2      HIS   1 -27.791   7.287  23.535
    9    HE1  HIS   1           HE1      HIS   1 -24.055   9.282  23.284
   10    HE2  HIS   1           HE2      HIS   1 -25.943   8.582  24.799
   11    H    AIB   2           HN       ALA   2 -25.302   3.961  18.934
   12   HB11  AIB   2          HB11      ALA   2 -23.925   3.226  16.662
   13   HB12  AIB   2          HB12      ALA   2 -23.470   2.719  18.289
   14   HB13  AIB   2          HB13      ALA   2 -22.254   3.390  17.202
   15   HB21  AIB   2          HB21      ALA   2 -22.750   6.033  19.578
   16   HB22  AIB   2          HB22      ALA   2 -21.645   5.674  18.251
   17   HB23  AIB   2          HB23      ALA   2 -22.040   4.425  19.432
   18    H    GLU   3           HN       GLU   3 -25.668   5.210  16.615
   19    HA   GLU   3           HA       GLU   3 -24.650   6.367  14.314
   20    HB2  GLU   3           HB2      GLU   3 -27.333   6.437  15.639
   21    HB3  GLU   3           HB1      GLU   3 -27.041   7.443  14.227
   22    HG2  GLU   3           HG2      GLU   3 -27.736   5.649  13.092
   23    HG3  GLU   3           HG1      GLU   3 -26.093   5.068  13.354
   24    H    GLY   4           HN       GLY   4 -25.330   7.812  17.414
   25    HA2  GLY   4           HA2      GLY   4 -25.340  10.524  16.570
   26    HA3  GLY   4           HA1      GLY   4 -25.059   9.954  18.209
   27    H    THR   5           HN       THR   5 -22.789   8.401  17.799
   28    HA   THR   5           HA       THR   5 -20.533   8.681  18.011
   29    HB   THR   5           HB       THR   5 -20.777   8.236  15.603
   30    HG1  THR   5           HG1      THR   5 -18.678   8.557  16.466
   31   HG21  THR   5          HG21      THR   5 -21.035  11.221  15.472
   32   HG22  THR   5          HG22      THR   5 -22.027   9.985  14.702
   33   HG23  THR   5          HG23      THR   5 -20.400  10.309  14.104
   34    H    PHE   6           HN       PHE   6 -18.698  10.496  17.219
   35    HA   PHE   6           HA       PHE   6 -18.780  12.459  19.170
   36    HB2  PHE   6           HB2      PHE   6 -16.700  11.779  18.126
   37    HB3  PHE   6           HB1      PHE   6 -17.233  12.409  16.572
   38    HD1  PHE   6           HD1      PHE   6 -17.279  13.861  20.008
   39    HD2  PHE   6           HD2      PHE   6 -15.890  14.178  15.998
   40    HE1  PHE   6           HE1      PHE   6 -16.248  16.031  20.541
   41    HE2  PHE   6           HE2      PHE   6 -14.857  16.349  16.523
   42    HZ   PHE   6           HZ       PHE   6 -15.035  17.278  18.797
   43    H    THR   7           HN       THR   7 -19.738  12.655  15.774
   44    HA   THR   7           HA       THR   7 -20.129  15.367  15.489
   45    HB   THR   7           HB       THR   7 -22.245  13.640  14.330
   46    HG1  THR   7           HG1      THR   7 -20.898  12.255  13.472
   47   HG21  THR   7          HG21      THR   7 -21.575  14.855  12.280
   48   HG22  THR   7          HG22      THR   7 -20.312  15.669  13.203
   49   HG23  THR   7          HG23      THR   7 -22.009  15.940  13.601
   50    H    SER   8           HN       SER   8 -22.574  12.995  16.561
   51    HA   SER   8           HA       SER   8 -24.411  15.092  17.298
   52    HB2  SER   8           HB2      SER   8 -24.671  12.167  17.989
   53    HB3  SER   8           HB1      SER   8 -25.956  13.360  17.807
   54    HG   SER   8           HG       SER   8 -26.027  12.458  15.881
   55    H    ASP   9           HN       ASP   9 -22.353  12.758  18.986
   56    HA   ASP   9           HA       ASP   9 -23.174  13.168  21.592
   57    HB2  ASP   9           HB2      ASP   9 -20.587  12.364  20.341
   58    HB3  ASP   9           HB1      ASP   9 -20.593  12.758  22.057
   59    H    PHE  10           HN       PHE  10 -20.413  14.800  20.023
   60    HA   PHE  10           HA       PHE  10 -20.732  16.994  21.959
   61    HB2  PHE  10           HB2      PHE  10 -18.382  15.716  20.693
   62    HB3  PHE  10           HB1      PHE  10 -18.305  17.468  20.853
   63    HD1  PHE  10           HD2      PHE  10 -19.814  14.923  23.106
   64    HD2  PHE  10           HD1      PHE  10 -16.801  17.878  22.560
   65    HE1  PHE  10           HE2      PHE  10 -19.150  14.674  25.461
   66    HE2  PHE  10           HE1      PHE  10 -16.130  17.634  24.915
   67    HZ   PHE  10           HZ       PHE  10 -17.305  16.031  26.369
   68    H    PHE  11           HN       PHE  11 -19.507  19.053  20.824
   69    HA   PHE  11           HA       PHE  11 -19.691  20.743  19.313
   70    HB2  PHE  11           HB2      PHE  11 -19.760  18.332  17.693
   71    HB3  PHE  11           HB1      PHE  11 -20.705  19.626  16.964
   72    HD1  PHE  11           HD2      PHE  11 -17.576  19.790  18.970
   73    HD2  PHE  11           HD1      PHE  11 -19.442  20.403  15.194
   74    HE1  PHE  11           HE2      PHE  11 -15.508  20.818  18.119
   75    HE2  PHE  11           HE1      PHE  11 -17.377  21.431  14.336
   76    HZ   PHE  11           HZ       PHE  11 -15.408  21.640  15.800
   77    HN1  NH2  12           H2       PHE  11 -23.580  19.775  18.458
   78    HN2  NH2  12           H1       PHE  11 -22.293  18.689  18.072
  Start of MODEL    4
    1    H1   HIS   1           HT1      HIS   1 -23.983   9.463  20.340
    2    H2   HIS   1           HT2      HIS   1 -25.520   9.877  20.909
    3    H3   HIS   1           HT3      HIS   1 -25.350   9.140  19.396
    4    HA   HIS   1           HA       HIS   1 -24.397   7.775  21.818
    5    HB2  HIS   1           HB2      HIS   1 -26.725   6.639  21.738
    6    HB3  HIS   1           HB1      HIS   1 -26.593   8.221  22.497
    7    HD1  HIS   1           HD1      HIS   1 -26.916   7.483  18.789
    8    HD2  HIS   1           HD2      HIS   1 -29.011   9.307  21.878
    9    HE1  HIS   1           HE1      HIS   1 -28.907   8.566  17.701
   10    HE2  HIS   1           HE2      HIS   1 -30.110   9.742  19.577
   11    H    AIB   2           HN       ALA   2 -22.871   6.760  20.495
   12   HB11  AIB   2          HB11      ALA   2 -23.327   3.509  20.212
   13   HB12  AIB   2          HB12      ALA   2 -23.779   3.293  18.521
   14   HB13  AIB   2          HB13      ALA   2 -24.849   4.170  19.615
   15   HB21  AIB   2          HB21      ALA   2 -21.367   4.071  18.733
   16   HB22  AIB   2          HB22      ALA   2 -21.356   5.049  20.201
   17   HB23  AIB   2          HB23      ALA   2 -21.088   5.810  18.632
   18    H    GLU   3           HN       GLU   3 -25.327   5.027  17.768
   19    HA   GLU   3           HA       GLU   3 -24.445   5.292  15.107
   20    HB2  GLU   3           HB2      GLU   3 -26.582   4.225  15.781
   21    HB3  GLU   3           HB1      GLU   3 -27.211   5.808  16.214
   22    HG2  GLU   3           HG2      GLU   3 -26.503   6.333  13.705
   23    HG3  GLU   3           HG1      GLU   3 -26.774   4.597  13.552
   24    H    GLY   4           HN       GLY   4 -25.388   7.623  17.520
   25    HA2  GLY   4           HA2      GLY   4 -25.936   9.820  15.854
   26    HA3  GLY   4           HA1      GLY   4 -25.391   9.918  17.521
   27    H    THR   5           HN       THR   5 -22.947   8.287  16.598
   28    HA   THR   5           HA       THR   5 -20.818   8.684  15.896
   29    HB   THR   5           HB       THR   5 -21.453  11.089  14.297
   30    HG1  THR   5           HG1      THR   5 -22.875  10.144  12.996
   31   HG21  THR   5          HG21      THR   5 -19.709  10.363  13.096
   32   HG22  THR   5          HG22      THR   5 -20.386   8.742  12.948
   33   HG23  THR   5          HG23      THR   5 -19.451   9.180  14.378
   34    H    PHE   6           HN       PHE   6 -19.090  10.467  15.854
   35    HA   PHE   6           HA       PHE   6 -19.032  11.736  18.337
   36    HB2  PHE   6           HB2      PHE   6 -17.040  11.152  16.930
   37    HB3  PHE   6           HB1      PHE   6 -17.424  12.528  15.902
   38    HD1  PHE   6           HD1      PHE   6 -17.263  11.999  19.596
   39    HD2  PHE   6           HD2      PHE   6 -15.965  14.258  16.232
   40    HE1  PHE   6           HE1      PHE   6 -15.971  13.469  21.087
   41    HE2  PHE   6           HE2      PHE   6 -14.670  15.732  17.716
   42    HZ   PHE   6           HZ       PHE   6 -14.672  15.339  20.147
   43    H    THR   7           HN       THR   7 -20.220  12.832  15.249
   44    HA   THR   7           HA       THR   7 -20.258  15.596  15.708
   45    HB   THR   7           HB       THR   7 -21.805  15.778  13.911
   46    HG1  THR   7           HG1      THR   7 -22.349  12.993  14.185
   47   HG21  THR   7          HG21      THR   7 -20.586  13.289  12.932
   48   HG22  THR   7          HG22      THR   7 -19.454  14.436  13.649
   49   HG23  THR   7          HG23      THR   7 -20.475  14.931  12.299
   50    H    SER   8           HN       SER   8 -22.909  13.237  16.099
   51    HA   SER   8           HA       SER   8 -24.585  15.133  17.439
   52    HB2  SER   8           HB2      SER   8 -24.876  12.123  17.282
   53    HB3  SER   8           HB1      SER   8 -26.137  13.277  17.716
   54    HG   SER   8           HG       SER   8 -26.507  13.026  15.622
   55    H    ASP   9           HN       ASP   9 -22.334  12.644  18.419
   56    HA   ASP   9           HA       ASP   9 -23.110  12.337  21.088
   57    HB2  ASP   9           HB2      ASP   9 -20.632  11.845  19.528
   58    HB3  ASP   9           HB1      ASP   9 -20.461  11.927  21.279
   59    H    PHE  10           HN       PHE  10 -20.415  14.325  19.845
   60    HA   PHE  10           HA       PHE  10 -20.424  15.858  22.322
   61    HB2  PHE  10           HB2      PHE  10 -18.395  15.014  20.670
   62    HB3  PHE  10           HB1      PHE  10 -18.570  16.704  20.209
   63    HD1  PHE  10           HD1      PHE  10 -18.338  18.475  21.949
   64    HD2  PHE  10           HD2      PHE  10 -17.391  14.397  22.707
   65    HE1  PHE  10           HE1      PHE  10 -17.027  19.150  23.919
   66    HE2  PHE  10           HE2      PHE  10 -16.079  15.064  24.679
   67    HZ   PHE  10           HZ       PHE  10 -15.896  17.443  25.287
   68    H    PHE  11           HN       PHE  11 -20.510  18.173  22.338
   69    HA   PHE  11           HA       PHE  11 -22.622  19.242  20.829
   70    HB2  PHE  11           HB2      PHE  11 -20.569  20.386  22.680
   71    HB3  PHE  11           HB1      PHE  11 -21.559  21.484  21.723
   72    HD1  PHE  11           HD1      PHE  11 -24.159  20.220  21.703
   73    HD2  PHE  11           HD2      PHE  11 -21.313  20.505  24.854
   74    HE1  PHE  11           HE1      PHE  11 -25.973  20.024  23.354
   75    HE2  PHE  11           HE2      PHE  11 -23.122  20.308  26.511
   76    HZ   PHE  11           HZ       PHE  11 -25.455  20.067  25.761
   77    HN1  NH2  12           H2       PHE  11 -21.339  20.641  17.941
   78    HN2  NH2  12           H1       PHE  11 -22.697  20.141  18.884
  Start of MODEL    5
    1    H1   HIS   1           HT1      HIS   1 -24.639   5.934  23.256
    2    H2   HIS   1           HT2      HIS   1 -23.572   7.090  22.636
    3    H3   HIS   1           HT3      HIS   1 -23.286   5.445  22.365
    4    HA   HIS   1           HA       HIS   1 -25.468   5.373  21.158
    5    HB2  HIS   1           HB2      HIS   1 -25.048   8.367  21.107
    6    HB3  HIS   1           HB1      HIS   1 -26.403   7.466  20.434
    7    HD1  HIS   1           HD1      HIS   1 -28.395   7.215  21.905
    8    HD2  HIS   1           HD2      HIS   1 -24.990   8.263  24.043
    9    HE1  HIS   1           HE1      HIS   1 -29.180   7.627  24.258
   10    HE2  HIS   1           HE2      HIS   1 -27.111   8.315  25.522
   11    H    AIB   2           HN       ALA   2 -24.043   4.258  19.830
   12   HB11  AIB   2          HB11      ALA   2 -22.197   2.926  18.650
   13   HB12  AIB   2          HB12      ALA   2 -22.106   3.385  16.950
   14   HB13  AIB   2          HB13      ALA   2 -23.672   3.062  17.694
   15   HB21  AIB   2          HB21      ALA   2 -21.061   4.993  19.478
   16   HB22  AIB   2          HB22      ALA   2 -21.432   6.514  18.665
   17   HB23  AIB   2          HB23      ALA   2 -20.739   5.172  17.753
   18    H    GLU   3           HN       GLU   3 -25.176   4.841  17.348
   19    HA   GLU   3           HA       GLU   3 -24.909   5.913  14.803
   20    HB2  GLU   3           HB2      GLU   3 -26.910   4.717  15.543
   21    HB3  GLU   3           HB1      GLU   3 -27.307   6.033  16.640
   22    HG2  GLU   3           HG2      GLU   3 -28.646   6.065  14.583
   23    HG3  GLU   3           HG1      GLU   3 -27.682   7.526  14.793
   24    H    GLY   4           HN       GLY   4 -25.072   7.517  17.881
   25    HA2  GLY   4           HA2      GLY   4 -25.830  10.088  16.960
   26    HA3  GLY   4           HA1      GLY   4 -25.009   9.737  18.474
   27    H    THR   5           HN       THR   5 -22.660   8.595  17.507
   28    HA   THR   5           HA       THR   5 -20.550   9.233  16.927
   29    HB   THR   5           HB       THR   5 -21.420  10.862  14.623
   30    HG1  THR   5           HG1      THR   5 -23.076   9.460  14.403
   31   HG21  THR   5          HG21      THR   5 -19.361   8.898  15.334
   32   HG22  THR   5          HG22      THR   5 -19.289  10.263  14.219
   33   HG23  THR   5          HG23      THR   5 -19.985   8.731  13.693
   34    H    PHE   6           HN       PHE   6 -19.260  11.308  16.025
   35    HA   PHE   6           HA       PHE   6 -19.439  13.241  18.063
   36    HB2  PHE   6           HB2      PHE   6 -17.370  12.655  16.769
   37    HB3  PHE   6           HB1      PHE   6 -18.034  13.547  15.404
   38    HD1  PHE   6           HD2      PHE   6 -16.928  13.891  18.921
   39    HD2  PHE   6           HD1      PHE   6 -17.798  15.869  15.255
   40    HE1  PHE   6           HE2      PHE   6 -15.962  15.969  19.818
   41    HE2  PHE   6           HE1      PHE   6 -16.833  17.950  16.144
   42    HZ   PHE   6           HZ       PHE   6 -15.914  18.002  18.429
   43    H    THR   7           HN       THR   7 -20.890  13.026  14.915
   44    HA   THR   7           HA       THR   7 -21.464  15.690  14.373
   45    HB   THR   7           HB       THR   7 -23.309  13.369  13.790
   46    HG1  THR   7           HG1      THR   7 -21.396  12.763  12.905
   47   HG21  THR   7          HG21      THR   7 -24.544  15.055  12.953
   48   HG22  THR   7          HG22      THR   7 -23.366  15.049  11.640
   49   HG23  THR   7          HG23      THR   7 -23.191  16.186  12.977
   50    H    SER   8           HN       SER   8 -23.687  13.335  15.881
   51    HA   SER   8           HA       SER   8 -25.409  15.451  16.811
   52    HB2  SER   8           HB2      SER   8 -26.881  13.741  17.529
   53    HB3  SER   8           HB1      SER   8 -26.152  13.119  16.049
   54    HG   SER   8           HG       SER   8 -25.492  12.453  18.723
   55    H    ASP   9           HN       ASP   9 -23.066  13.223  18.215
   56    HA   ASP   9           HA       ASP   9 -23.563  13.770  20.920
   57    HB2  ASP   9           HB2      ASP   9 -22.188  11.874  20.104
   58    HB3  ASP   9           HB1      ASP   9 -20.927  13.013  19.643
   59    H    PHE  10           HN       PHE  10 -21.917  15.595  18.481
   60    HA   PHE  10           HA       PHE  10 -20.979  17.662  18.475
   61    HB2  PHE  10           HB2      PHE  10 -22.962  18.428  19.612
   62    HB3  PHE  10           HB1      PHE  10 -22.365  17.838  21.158
   63    HD1  PHE  10           HD1      PHE  10 -20.957  19.980  18.440
   64    HD2  PHE  10           HD2      PHE  10 -21.824  19.541  22.583
   65    HE1  PHE  10           HE1      PHE  10 -19.943  22.178  18.882
   66    HE2  PHE  10           HE2      PHE  10 -20.812  21.738  23.032
   67    HZ   PHE  10           HZ       PHE  10 -19.870  23.060  21.180
   68    H    PHE  11           HN       PHE  11 -20.715  17.137  21.973
   69    HA   PHE  11           HA       PHE  11 -17.977  16.322  21.854
   70    HB2  PHE  11           HB2      PHE  11 -18.179  18.957  21.471
   71    HB3  PHE  11           HB1      PHE  11 -18.261  18.947  23.230
   72    HD1  PHE  11           HD1      PHE  11 -16.414  17.341  24.335
   73    HD2  PHE  11           HD2      PHE  11 -16.113  19.232  20.536
   74    HE1  PHE  11           HE1      PHE  11 -13.962  17.173  24.451
   75    HE2  PHE  11           HE2      PHE  11 -13.660  19.067  20.643
   76    HZ   PHE  11           HZ       PHE  11 -12.582  18.036  22.603
   77    HN1  NH2  12           H2       PHE  11 -20.182  16.904  25.262
   78    HN2  NH2  12           H1       PHE  11 -20.441  17.883  23.862
  Start of MODEL    6
    1    H1   HIS   1           HT1      HIS   1 -24.631   5.272  22.777
    2    H2   HIS   1           HT2      HIS   1 -25.988   6.187  23.205
    3    H3   HIS   1           HT3      HIS   1 -24.570   6.962  22.704
    4    HA   HIS   1           HA       HIS   1 -25.998   5.085  20.935
    5    HB2  HIS   1           HB2      HIS   1 -26.975   7.256  19.938
    6    HB3  HIS   1           HB1      HIS   1 -27.706   6.627  21.410
    7    HD1  HIS   1           HD1      HIS   1 -24.938   9.115  20.571
    8    HD2  HIS   1           HD2      HIS   1 -28.087   8.578  23.229
    9    HE1  HIS   1           HE1      HIS   1 -24.972  11.184  22.000
   10    HE2  HIS   1           HE2      HIS   1 -26.832  10.800  23.654
   11    H    AIB   2           HN       ALA   2 -23.819   4.569  20.279
   12   HB11  AIB   2          HB11      ALA   2 -22.312   3.683  18.180
   13   HB12  AIB   2          HB12      ALA   2 -21.638   3.921  19.792
   14   HB13  AIB   2          HB13      ALA   2 -20.809   4.581  18.383
   15   HB21  AIB   2          HB21      ALA   2 -22.203   7.487  19.993
   16   HB22  AIB   2          HB22      ALA   2 -21.046   7.137  18.708
   17   HB23  AIB   2          HB23      ALA   2 -20.962   6.258  20.235
   18    H    GLU   3           HN       GLU   3 -24.817   5.135  17.903
   19    HA   GLU   3           HA       GLU   3 -24.349   5.575  15.208
   20    HB2  GLU   3           HB2      GLU   3 -26.517   4.823  16.747
   21    HB3  GLU   3           HB1      GLU   3 -27.047   6.341  16.036
   22    HG2  GLU   3           HG2      GLU   3 -26.479   5.453  13.805
   23    HG3  GLU   3           HG1      GLU   3 -26.061   3.913  14.556
   24    H    GLY   4           HN       GLY   4 -24.984   7.867  17.755
   25    HA2  GLY   4           HA2      GLY   4 -25.744  10.064  16.135
   26    HA3  GLY   4           HA1      GLY   4 -25.109  10.161  17.771
   27    H    THR   5           HN       THR   5 -22.646   8.700  16.958
   28    HA   THR   5           HA       THR   5 -20.512   9.233  16.374
   29    HB   THR   5           HB       THR   5 -20.112   9.985  14.170
   30    HG1  THR   5           HG1      THR   5 -21.283  11.502  13.247
   31   HG21  THR   5          HG21      THR   5 -21.728   7.898  14.610
   32   HG22  THR   5          HG22      THR   5 -21.246   8.403  12.991
   33   HG23  THR   5          HG23      THR   5 -22.813   8.889  13.636
   34    H    PHE   6           HN       PHE   6 -19.207  11.351  15.401
   35    HA   PHE   6           HA       PHE   6 -19.072  13.138  17.527
   36    HB2  PHE   6           HB2      PHE   6 -17.209  12.831  16.001
   37    HB3  PHE   6           HB1      PHE   6 -18.150  13.488  14.667
   38    HD1  PHE   6           HD2      PHE   6 -17.847  14.757  18.145
   39    HD2  PHE   6           HD1      PHE   6 -16.969  15.382  14.027
   40    HE1  PHE   6           HE2      PHE   6 -17.011  17.011  18.668
   41    HE2  PHE   6           HE1      PHE   6 -16.132  17.637  14.544
   42    HZ   PHE   6           HZ       PHE   6 -16.153  18.454  16.866
   43    H    THR   7           HN       THR   7 -20.936  13.288  14.558
   44    HA   THR   7           HA       THR   7 -21.668  15.980  14.595
   45    HB   THR   7           HB       THR   7 -23.742  14.046  13.733
   46    HG1  THR   7           HG1      THR   7 -21.112  14.135  12.663
   47   HG21  THR   7          HG21      THR   7 -22.526  15.989  11.878
   48   HG22  THR   7          HG22      THR   7 -23.310  16.679  13.299
   49   HG23  THR   7          HG23      THR   7 -24.224  15.642  12.205
   50    H    SER   8           HN       SER   8 -23.588  13.212  15.784
   51    HA   SER   8           HA       SER   8 -25.420  14.938  17.162
   52    HB2  SER   8           HB2      SER   8 -25.538  12.348  16.222
   53    HB3  SER   8           HB1      SER   8 -25.441  12.120  17.968
   54    HG   SER   8           HG       SER   8 -27.180  13.777  18.026
   55    H    ASP   9           HN       ASP   9 -22.546  13.147  17.987
   56    HA   ASP   9           HA       ASP   9 -22.842  13.045  20.773
   57    HB2  ASP   9           HB2      ASP   9 -20.470  13.019  18.935
   58    HB3  ASP   9           HB1      ASP   9 -20.236  13.076  20.680
   59    H    PHE  10           HN       PHE  10 -21.974  15.647  18.644
   60    HA   PHE  10           HA       PHE  10 -21.612  17.862  18.989
   61    HB2  PHE  10           HB2      PHE  10 -22.981  17.066  21.530
   62    HB3  PHE  10           HB1      PHE  10 -22.283  18.677  21.401
   63    HD1  PHE  10           HD2      PHE  10 -24.006  16.618  18.828
   64    HD2  PHE  10           HD1      PHE  10 -24.087  20.116  21.251
   65    HE1  PHE  10           HE2      PHE  10 -26.019  17.389  17.641
   66    HE2  PHE  10           HE1      PHE  10 -26.101  20.893  20.069
   67    HZ   PHE  10           HZ       PHE  10 -27.068  19.529  18.261
   68    H    PHE  11           HN       PHE  11 -20.936  16.828  22.314
   69    HA   PHE  11           HA       PHE  11 -18.073  17.083  21.876
   70    HB2  PHE  11           HB2      PHE  11 -17.775  18.727  23.668
   71    HB3  PHE  11           HB1      PHE  11 -18.776  19.383  22.377
   72    HD1  PHE  11           HD1      PHE  11 -21.136  19.809  22.725
   73    HD2  PHE  11           HD2      PHE  11 -18.695  18.253  25.845
   74    HE1  PHE  11           HE1      PHE  11 -22.883  20.367  24.365
   75    HE2  PHE  11           HE2      PHE  11 -20.438  18.808  27.491
   76    HZ   PHE  11           HZ       PHE  11 -22.536  19.866  26.751
   77    HN1  NH2  12           H2       PHE  11 -17.561  15.434  25.031
   78    HN2  NH2  12           H1       PHE  11 -16.907  16.692  24.044
  Start of MODEL    7
    1    H1   HIS   1           HT1      HIS   1 -24.330   9.797  21.538
    2    H2   HIS   1           HT2      HIS   1 -23.724   9.228  20.065
    3    H3   HIS   1           HT3      HIS   1 -23.126   8.607  21.520
    4    HA   HIS   1           HA       HIS   1 -25.122   7.498  22.011
    5    HB2  HIS   1           HB2      HIS   1 -26.157   9.520  20.190
    6    HB3  HIS   1           HB1      HIS   1 -26.810   7.926  19.828
    7    HD1  HIS   1           HD1      HIS   1 -27.199  10.753  22.090
    8    HD2  HIS   1           HD2      HIS   1 -28.142   6.707  22.125
    9    HE1  HIS   1           HE1      HIS   1 -28.907  10.477  23.915
   10    HE2  HIS   1           HE2      HIS   1 -29.532   8.037  23.854
   11    H    AIB   2           HN       ALA   2 -22.795   6.733  20.818
   12   HB11  AIB   2          HB11      ALA   2 -23.302   3.551  20.550
   13   HB12  AIB   2          HB12      ALA   2 -23.460   3.243  18.820
   14   HB13  AIB   2          HB13      ALA   2 -24.699   4.168  19.668
   15   HB21  AIB   2          HB21      ALA   2 -20.866   5.905  19.470
   16   HB22  AIB   2          HB22      ALA   2 -21.043   4.224  18.969
   17   HB23  AIB   2          HB23      ALA   2 -21.324   4.678  20.650
   18    H    GLU   3           HN       GLU   3 -24.905   4.887  17.783
   19    HA   GLU   3           HA       GLU   3 -23.657   5.243  15.270
   20    HB2  GLU   3           HB2      GLU   3 -25.968   5.294  14.377
   21    HB3  GLU   3           HB1      GLU   3 -25.682   3.935  15.455
   22    HG2  GLU   3           HG2      GLU   3 -26.636   5.726  17.214
   23    HG3  GLU   3           HG1      GLU   3 -27.474   6.250  15.753
   24    H    GLY   4           HN       GLY   4 -25.023   7.446  17.563
   25    HA2  GLY   4           HA2      GLY   4 -25.725   9.601  15.950
   26    HA3  GLY   4           HA1      GLY   4 -25.131   9.735  17.598
   27    H    THR   5           HN       THR   5 -22.569   8.406  16.790
   28    HA   THR   5           HA       THR   5 -20.461   9.076  16.250
   29    HB   THR   5           HB       THR   5 -20.079   9.871  14.058
   30    HG1  THR   5           HG1      THR   5 -21.775  10.904  12.858
   31   HG21  THR   5          HG21      THR   5 -22.660   8.662  13.356
   32   HG22  THR   5          HG22      THR   5 -21.701   7.723  14.501
   33   HG23  THR   5          HG23      THR   5 -21.022   8.163  12.933
   34    H    PHE   6           HN       PHE   6 -19.342  11.318  15.216
   35    HA   PHE   6           HA       PHE   6 -19.166  13.054  17.355
   36    HB2  PHE   6           HB2      PHE   6 -17.477  12.965  15.605
   37    HB3  PHE   6           HB1      PHE   6 -18.619  13.616  14.434
   38    HD1  PHE   6           HD1      PHE   6 -17.887  14.669  17.927
   39    HD2  PHE   6           HD2      PHE   6 -17.782  15.669  13.792
   40    HE1  PHE   6           HE1      PHE   6 -17.168  16.951  18.501
   41    HE2  PHE   6           HE2      PHE   6 -17.062  17.953  14.358
   42    HZ   PHE   6           HZ       PHE   6 -16.754  18.596  16.715
   43    H    THR   7           HN       THR   7 -21.381  13.128  14.634
   44    HA   THR   7           HA       THR   7 -22.333  15.722  14.780
   45    HB   THR   7           HB       THR   7 -24.621  14.439  14.161
   46    HG1  THR   7           HG1      THR   7 -24.188  12.357  14.167
   47   HG21  THR   7          HG21      THR   7 -23.260  14.183  11.801
   48   HG22  THR   7          HG22      THR   7 -22.270  15.355  12.672
   49   HG23  THR   7          HG23      THR   7 -23.982  15.678  12.398
   50    H    SER   8           HN       SER   8 -24.274  13.024  16.043
   51    HA   SER   8           HA       SER   8 -25.773  14.643  17.784
   52    HB2  SER   8           HB2      SER   8 -26.774  12.603  17.161
   53    HB3  SER   8           HB1      SER   8 -25.344  11.669  17.598
   54    HG   SER   8           HG       SER   8 -26.673  11.359  19.279
   55    H    ASP   9           HN       ASP   9 -22.731  12.996  18.177
   56    HA   ASP   9           HA       ASP   9 -22.585  12.859  20.961
   57    HB2  ASP   9           HB2      ASP   9 -20.570  12.989  18.760
   58    HB3  ASP   9           HB1      ASP   9 -20.015  13.197  20.418
   59    H    PHE  10           HN       PHE  10 -22.190  15.553  18.787
   60    HA   PHE  10           HA       PHE  10 -22.000  17.789  19.147
   61    HB2  PHE  10           HB2      PHE  10 -23.136  16.771  21.652
   62    HB3  PHE  10           HB1      PHE  10 -22.244  18.277  21.846
   63    HD1  PHE  10           HD1      PHE  10 -24.323  17.077  19.005
   64    HD2  PHE  10           HD2      PHE  10 -23.844  19.920  22.135
   65    HE1  PHE  10           HE1      PHE  10 -26.264  18.330  18.159
   66    HE2  PHE  10           HE2      PHE  10 -25.785  21.178  21.295
   67    HZ   PHE  10           HZ       PHE  10 -26.997  20.383  19.305
   68    H    PHE  11           HN       PHE  11 -20.720  16.684  22.271
   69    HA   PHE  11           HA       PHE  11 -17.993  16.896  21.535
   70    HB2  PHE  11           HB2      PHE  11 -17.541  18.920  23.045
   71    HB3  PHE  11           HB1      PHE  11 -18.221  19.239  21.453
   72    HD1  PHE  11           HD1      PHE  11 -19.443  18.486  24.902
   73    HD2  PHE  11           HD2      PHE  11 -19.896  20.793  21.355
   74    HE1  PHE  11           HE1      PHE  11 -21.295  19.723  25.948
   75    HE2  PHE  11           HE2      PHE  11 -21.749  22.035  22.395
   76    HZ   PHE  11           HZ       PHE  11 -22.450  21.500  24.694
   77    HN1  NH2  12           H2       PHE  11 -17.171  16.093  24.941
   78    HN2  NH2  12           H1       PHE  11 -16.585  16.989  23.584
  Start of MODEL    8
    1    H1   HIS   1           HT1      HIS   1 -26.698   2.837  20.853
    2    H2   HIS   1           HT2      HIS   1 -27.410   3.857  21.999
    3    H3   HIS   1           HT3      HIS   1 -25.753   3.971  21.681
    4    HA   HIS   1           HA       HIS   1 -27.717   4.405  19.535
    5    HB2  HIS   1           HB2      HIS   1 -26.988   6.210  21.805
    6    HB3  HIS   1           HB1      HIS   1 -27.255   6.921  20.217
    7    HD1  HIS   1           HD1      HIS   1 -29.689   6.330  19.140
    8    HD2  HIS   1           HD2      HIS   1 -29.258   5.788  23.237
    9    HE1  HIS   1           HE1      HIS   1 -32.029   6.240  20.056
   10    HE2  HIS   1           HE2      HIS   1 -31.742   5.994  22.547
   11    H    AIB   2           HN       ALA   2 -25.804   3.303  18.510
   12   HB11  AIB   2          HB11      ALA   2 -24.592   2.986  16.111
   13   HB12  AIB   2          HB12      ALA   2 -23.987   2.170  17.553
   14   HB13  AIB   2          HB13      ALA   2 -22.874   3.046  16.503
   15   HB21  AIB   2          HB21      ALA   2 -22.859   5.535  18.940
   16   HB22  AIB   2          HB22      ALA   2 -21.989   4.300  18.031
   17   HB23  AIB   2          HB23      ALA   2 -22.930   3.849  19.452
   18    H    GLU   3           HN       GLU   3 -26.214   5.016  16.520
   19    HA   GLU   3           HA       GLU   3 -25.364   6.535  14.417
   20    HB2  GLU   3           HB2      GLU   3 -27.826   6.136  15.815
   21    HB3  GLU   3           HB1      GLU   3 -27.664   7.848  15.448
   22    HG2  GLU   3           HG2      GLU   3 -27.461   5.604  13.453
   23    HG3  GLU   3           HG1      GLU   3 -28.866   6.638  13.701
   24    H    GLY   4           HN       GLY   4 -25.449   7.445  17.782
   25    HA2  GLY   4           HA2      GLY   4 -25.355  10.213  17.621
   26    HA3  GLY   4           HA1      GLY   4 -24.579   9.264  18.879
   27    H    THR   5           HN       THR   5 -22.546   8.018  17.788
   28    HA   THR   5           HA       THR   5 -20.337   8.368  17.303
   29    HB   THR   5           HB       THR   5 -20.889  10.011  14.929
   30    HG1  THR   5           HG1      THR   5 -21.969   8.162  13.915
   31   HG21  THR   5          HG21      THR   5 -19.899   7.233  14.740
   32   HG22  THR   5          HG22      THR   5 -18.912   8.346  15.686
   33   HG23  THR   5          HG23      THR   5 -19.281   8.710  14.001
   34    H    PHE   6           HN       PHE   6 -18.893  10.318  16.092
   35    HA   PHE   6           HA       PHE   6 -18.535  12.216  18.116
   36    HB2  PHE   6           HB2      PHE   6 -16.853  11.465  16.358
   37    HB3  PHE   6           HB1      PHE   6 -17.655  12.576  15.252
   38    HD1  PHE   6           HD2      PHE   6 -17.943  15.029  16.205
   39    HD2  PHE   6           HD1      PHE   6 -15.029  12.221  17.521
   40    HE1  PHE   6           HE2      PHE   6 -16.553  16.874  17.051
   41    HE2  PHE   6           HE1      PHE   6 -13.633  14.061  18.369
   42    HZ   PHE   6           HZ       PHE   6 -14.394  16.392  18.134
   43    H    THR   7           HN       THR   7 -20.442  12.287  15.182
   44    HA   THR   7           HA       THR   7 -20.925  15.010  14.929
   45    HB   THR   7           HB       THR   7 -21.676  13.485  13.217
   46    HG1  THR   7           HG1      THR   7 -24.012  14.596  14.401
   47   HG21  THR   7          HG21      THR   7 -22.240  11.589  14.693
   48   HG22  THR   7          HG22      THR   7 -23.532  11.948  13.547
   49   HG23  THR   7          HG23      THR   7 -23.680  12.456  15.229
   50    H    SER   8           HN       SER   8 -22.372  12.644  17.084
   51    HA   SER   8           HA       SER   8 -24.368  14.470  18.077
   52    HB2  SER   8           HB2      SER   8 -24.945  12.141  18.091
   53    HB3  SER   8           HB1      SER   8 -23.476  11.723  18.974
   54    HG   SER   8           HG       SER   8 -25.456  13.449  20.028
   55    H    ASP   9           HN       ASP   9 -21.215  13.281  19.076
   56    HA   ASP   9           HA       ASP   9 -21.186  14.304  21.687
   57    HB2  ASP   9           HB2      ASP   9 -19.157  13.381  19.735
   58    HB3  ASP   9           HB1      ASP   9 -18.572  14.435  21.019
   59    H    PHE  10           HN       PHE  10 -20.939  15.879  18.633
   60    HA   PHE  10           HA       PHE  10 -19.430  18.111  19.072
   61    HB2  PHE  10           HB2      PHE  10 -21.885  17.580  17.475
   62    HB3  PHE  10           HB1      PHE  10 -21.395  19.258  17.678
   63    HD1  PHE  10           HD2      PHE  10 -18.509  19.150  17.577
   64    HD2  PHE  10           HD1      PHE  10 -21.379  16.967  15.318
   65    HE1  PHE  10           HE2      PHE  10 -16.875  18.893  15.756
   66    HE2  PHE  10           HE1      PHE  10 -19.750  16.705  13.493
   67    HZ   PHE  10           HZ       PHE  10 -17.494  17.670  13.710
   68    H    PHE  11           HN       PHE  11 -19.467  19.767  20.445
   69    HA   PHE  11           HA       PHE  11 -21.774  21.116  21.302
   70    HB2  PHE  11           HB2      PHE  11 -21.695  18.779  22.606
   71    HB3  PHE  11           HB1      PHE  11 -20.636  19.708  23.662
   72    HD1  PHE  11           HD2      PHE  11 -23.695  20.702  21.788
   73    HD2  PHE  11           HD1      PHE  11 -21.831  20.173  25.576
   74    HE1  PHE  11           HE2      PHE  11 -25.665  21.683  22.889
   75    HE2  PHE  11           HE1      PHE  11 -23.797  21.153  26.685
   76    HZ   PHE  11           HZ       PHE  11 -25.717  21.910  25.341
   77    HN1  NH2  12           H2       PHE  11 -19.599  23.126  23.403
   78    HN2  NH2  12           H1       PHE  11 -21.176  22.422  23.436
  Start of MODEL    9
    1    H1   HIS   1           HT1      HIS   1 -24.138   9.268  19.920
    2    H2   HIS   1           HT2      HIS   1 -22.536   8.984  20.380
    3    H3   HIS   1           HT3      HIS   1 -23.577   9.822  21.416
    4    HA   HIS   1           HA       HIS   1 -23.199   7.513  22.113
    5    HB2  HIS   1           HB2      HIS   1 -25.876   7.041  21.870
    6    HB3  HIS   1           HB1      HIS   1 -25.164   8.114  23.068
    7    HD1  HIS   1           HD1      HIS   1 -26.398   8.446  19.473
    8    HD2  HIS   1           HD2      HIS   1 -26.364  10.527  23.069
    9    HE1  HIS   1           HE1      HIS   1 -27.689  10.559  19.038
   10    HE2  HIS   1           HE2      HIS   1 -27.730  11.761  21.252
   11    H    AIB   2           HN       ALA   2 -21.974   6.611  20.231
   12   HB11  AIB   2          HB11      ALA   2 -23.597   3.213  18.617
   13   HB12  AIB   2          HB12      ALA   2 -24.210   4.114  20.003
   14   HB13  AIB   2          HB13      ALA   2 -22.623   3.350  20.080
   15   HB21  AIB   2          HB21      ALA   2 -20.846   4.174  19.396
   16   HB22  AIB   2          HB22      ALA   2 -20.666   5.746  18.617
   17   HB23  AIB   2          HB23      ALA   2 -21.135   4.338  17.664
   18    H    GLU   3           HN       GLU   3 -25.164   4.982  18.299
   19    HA   GLU   3           HA       GLU   3 -25.000   5.271  15.494
   20    HB2  GLU   3           HB2      GLU   3 -26.895   4.201  16.709
   21    HB3  GLU   3           HB1      GLU   3 -27.388   5.791  17.274
   22    HG2  GLU   3           HG2      GLU   3 -27.052   5.537  14.366
   23    HG3  GLU   3           HG1      GLU   3 -28.361   4.587  15.068
   24    H    GLY   4           HN       GLY   4 -25.252   7.558  18.110
   25    HA2  GLY   4           HA2      GLY   4 -26.168   9.783  16.623
   26    HA3  GLY   4           HA1      GLY   4 -25.309   9.853  18.154
   27    H    THR   5           HN       THR   5 -23.032   8.316  16.937
   28    HA   THR   5           HA       THR   5 -20.994   8.810  16.052
   29    HB   THR   5           HB       THR   5 -20.909   9.628  13.838
   30    HG1  THR   5           HG1      THR   5 -22.015  11.357  13.356
   31   HG21  THR   5          HG21      THR   5 -22.581   7.605  14.489
   32   HG22  THR   5          HG22      THR   5 -22.221   8.086  12.831
   33   HG23  THR   5          HG23      THR   5 -23.688   8.667  13.618
   34    H    PHE   6           HN       PHE   6 -19.592  10.763  15.208
   35    HA   PHE   6           HA       PHE   6 -19.285  12.555  17.305
   36    HB2  PHE   6           HB2      PHE   6 -17.490  12.060  15.728
   37    HB3  PHE   6           HB1      PHE   6 -18.385  12.845  14.431
   38    HD1  PHE   6           HD1      PHE   6 -17.837  13.958  17.936
   39    HD2  PHE   6           HD2      PHE   6 -17.077  14.649  13.806
   40    HE1  PHE   6           HE1      PHE   6 -16.764  16.101  18.496
   41    HE2  PHE   6           HE2      PHE   6 -16.001  16.792  14.359
   42    HZ   PHE   6           HZ       PHE   6 -15.844  17.520  16.706
   43    H    THR   7           HN       THR   7 -21.121  12.880  14.322
   44    HA   THR   7           HA       THR   7 -21.638  15.618  14.388
   45    HB   THR   7           HB       THR   7 -23.594  13.518  13.445
   46    HG1  THR   7           HG1      THR   7 -21.456  14.727  11.994
   47   HG21  THR   7          HG21      THR   7 -23.386  16.437  13.219
   48   HG22  THR   7          HG22      THR   7 -24.790  15.384  13.047
   49   HG23  THR   7          HG23      THR   7 -23.683  15.607  11.692
   50    H    SER   8           HN       SER   8 -23.816  13.018  15.515
   51    HA   SER   8           HA       SER   8 -25.510  14.861  16.896
   52    HB2  SER   8           HB2      SER   8 -25.498  11.913  17.460
   53    HB3  SER   8           HB1      SER   8 -26.861  13.030  17.401
   54    HG   SER   8           HG       SER   8 -25.430  11.858  15.276
   55    H    ASP   9           HN       ASP   9 -22.738  12.935  17.752
   56    HA   ASP   9           HA       ASP   9 -23.034  12.805  20.520
   57    HB2  ASP   9           HB2      ASP   9 -20.735  12.692  18.639
   58    HB3  ASP   9           HB1      ASP   9 -20.366  12.989  20.334
   59    H    PHE  10           HN       PHE  10 -20.621  14.956  19.057
   60    HA   PHE  10           HA       PHE  10 -19.949  17.068  19.568
   61    HB2  PHE  10           HB2      PHE  10 -22.879  17.138  20.011
   62    HB3  PHE  10           HB1      PHE  10 -21.954  18.448  20.736
   63    HD1  PHE  10           HD1      PHE  10 -21.337  16.670  17.534
   64    HD2  PHE  10           HD2      PHE  10 -22.500  20.295  19.438
   65    HE1  PHE  10           HE1      PHE  10 -21.278  17.825  15.362
   66    HE2  PHE  10           HE2      PHE  10 -22.443  21.456  17.269
   67    HZ   PHE  10           HZ       PHE  10 -21.832  20.221  15.228
   68    H    PHE  11           HN       PHE  11 -19.076  18.262  21.280
   69    HA   PHE  11           HA       PHE  11 -19.316  16.945  23.902
   70    HB2  PHE  11           HB2      PHE  11 -17.031  18.680  22.959
   71    HB3  PHE  11           HB1      PHE  11 -17.071  17.633  24.374
   72    HD1  PHE  11           HD2      PHE  11 -18.226  15.174  23.235
   73    HD2  PHE  11           HD1      PHE  11 -15.300  17.837  21.665
   74    HE1  PHE  11           HE2      PHE  11 -17.275  13.337  21.903
   75    HE2  PHE  11           HE1      PHE  11 -14.345  16.005  20.330
   76    HZ   PHE  11           HZ       PHE  11 -15.332  13.751  20.448
   77    HN1  NH2  12           H2       PHE  11 -19.637  19.971  25.750
   78    HN2  NH2  12           H1       PHE  11 -18.931  18.394  25.786
  Start of MODEL   10
    1    H1   HIS   1           HT1      HIS   1 -25.232   4.815  22.391
    2    H2   HIS   1           HT2      HIS   1 -25.090   3.218  21.854
    3    H3   HIS   1           HT3      HIS   1 -26.538   3.750  22.548
    4    HA   HIS   1           HA       HIS   1 -26.653   3.564  20.113
    5    HB2  HIS   1           HB2      HIS   1 -27.273   6.190  19.947
    6    HB3  HIS   1           HB1      HIS   1 -28.293   5.005  20.752
    7    HD1  HIS   1           HD1      HIS   1 -28.330   5.046  23.353
    8    HD2  HIS   1           HD2      HIS   1 -26.059   8.061  21.616
    9    HE1  HIS   1           HE1      HIS   1 -27.885   6.697  25.196
   10    HE2  HIS   1           HE2      HIS   1 -26.590   8.559  24.098
   11    H    AIB   2           HN       ALA   2 -24.755   3.160  18.988
   12   HB11  AIB   2          HB11      ALA   2 -22.138   2.743  18.033
   13   HB12  AIB   2          HB12      ALA   2 -22.297   3.572  16.484
   14   HB13  AIB   2          HB13      ALA   2 -23.635   2.609  17.111
   15   HB21  AIB   2          HB21      ALA   2 -22.510   6.086  19.215
   16   HB22  AIB   2          HB22      ALA   2 -21.341   5.123  18.312
   17   HB23  AIB   2          HB23      ALA   2 -22.068   4.477  19.783
   18    H    GLU   3           HN       GLU   3 -25.730   4.802  17.198
   19    HA   GLU   3           HA       GLU   3 -25.358   6.141  14.820
   20    HB2  GLU   3           HB2      GLU   3 -27.680   6.857  14.996
   21    HB3  GLU   3           HB1      GLU   3 -27.508   5.193  15.535
   22    HG2  GLU   3           HG2      GLU   3 -27.205   6.964  17.763
   23    HG3  GLU   3           HG1      GLU   3 -28.693   7.339  16.895
   24    H    GLY   4           HN       GLY   4 -25.156   7.385  18.055
   25    HA2  GLY   4           HA2      GLY   4 -25.592  10.108  17.602
   26    HA3  GLY   4           HA1      GLY   4 -24.563   9.448  18.864
   27    H    THR   5           HN       THR   5 -22.513   8.317  17.542
   28    HA   THR   5           HA       THR   5 -20.468   8.841  16.684
   29    HB   THR   5           HB       THR   5 -21.012  10.498  14.492
   30    HG1  THR   5           HG1      THR   5 -23.196  10.272  14.587
   31   HG21  THR   5          HG21      THR   5 -21.084   7.490  14.430
   32   HG22  THR   5          HG22      THR   5 -19.595   8.393  14.709
   33   HG23  THR   5          HG23      THR   5 -20.481   8.596  13.197
   34    H    PHE   6           HN       PHE   6 -19.307  10.941  15.497
   35    HA   PHE   6           HA       PHE   6 -19.007  12.797  17.617
   36    HB2  PHE   6           HB2      PHE   6 -17.163  12.215  16.100
   37    HB3  PHE   6           HB1      PHE   6 -18.025  12.964  14.760
   38    HD1  PHE   6           HD1      PHE   6 -17.093  13.933  18.246
   39    HD2  PHE   6           HD2      PHE   6 -17.182  14.989  14.125
   40    HE1  PHE   6           HE1      PHE   6 -16.038  16.090  18.780
   41    HE2  PHE   6           HE2      PHE   6 -16.126  17.147  14.651
   42    HZ   PHE   6           HZ       PHE   6 -15.552  17.701  16.981
   43    H    THR   7           HN       THR   7 -20.865  12.792  14.659
   44    HA   THR   7           HA       THR   7 -21.414  15.509  14.390
   45    HB   THR   7           HB       THR   7 -22.052  13.966  12.648
   46    HG1  THR   7           HG1      THR   7 -24.437  15.038  13.781
   47   HG21  THR   7          HG21      THR   7 -24.371  12.899  14.165
   48   HG22  THR   7          HG22      THR   7 -22.781  12.230  14.531
   49   HG23  THR   7          HG23      THR   7 -23.414  12.151  12.887
   50    H    SER   8           HN       SER   8 -23.054  13.045  16.337
   51    HA   SER   8           HA       SER   8 -25.012  14.910  17.331
   52    HB2  SER   8           HB2      SER   8 -25.487  12.476  17.030
   53    HB3  SER   8           HB1      SER   8 -24.362  12.132  18.344
   54    HG   SER   8           HG       SER   8 -25.881  12.613  19.699
   55    H    ASP   9           HN       ASP   9 -21.907  13.695  18.333
   56    HA   ASP   9           HA       ASP   9 -21.991  14.268  21.062
   57    HB2  ASP   9           HB2      ASP   9 -20.076  13.359  19.256
   58    HB3  ASP   9           HB1      ASP   9 -19.396  14.857  19.883
   59    H    PHE  10           HN       PHE  10 -20.196  16.257  18.719
   60    HA   PHE  10           HA       PHE  10 -19.907  18.502  18.521
   61    HB2  PHE  10           HB2      PHE  10 -22.380  18.566  18.413
   62    HB3  PHE  10           HB1      PHE  10 -22.438  18.718  20.166
   63    HD1  PHE  10           HD1      PHE  10 -20.847  20.375  17.226
   64    HD2  PHE  10           HD2      PHE  10 -22.653  20.821  21.054
   65    HE1  PHE  10           HE1      PHE  10 -20.684  22.820  17.013
   66    HE2  PHE  10           HE2      PHE  10 -22.494  23.268  20.848
   67    HZ   PHE  10           HZ       PHE  10 -21.508  24.270  18.825
   68    H    PHE  11           HN       PHE  11 -21.363  18.318  21.770
   69    HA   PHE  11           HA       PHE  11 -19.600  20.124  22.959
   70    HB2  PHE  11           HB2      PHE  11 -21.810  19.306  23.883
   71    HB3  PHE  11           HB1      PHE  11 -20.970  17.846  24.394
   72    HD1  PHE  11           HD2      PHE  11 -20.561  21.549  24.635
   73    HD2  PHE  11           HD1      PHE  11 -20.240  17.768  26.561
   74    HE1  PHE  11           HE2      PHE  11 -19.887  22.671  26.718
   75    HE2  PHE  11           HE1      PHE  11 -19.567  18.883  28.648
   76    HZ   PHE  11           HZ       PHE  11 -19.389  21.338  28.728
   77    HN1  NH2  12           H2       PHE  11 -17.811  16.457  23.252
   78    HN2  NH2  12           H1       PHE  11 -19.440  16.614  22.699