*HEADER    DE NOVO PROTEIN                         04-MAR-15   2N08              
*TITLE     NMR STRUCTURE OF A SHORT HYDROPHOBIC 11MER PEPTIDE IN 25 MM SDS       
*TITLE    2 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    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   1   15-APR-15 2N08    0                                                


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

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

!H1
assi(resi 1  and name  HA )(resi  2  and name  HN )       0.0 0.0  2.7   ! (10)s
assi(resi 1  and name  HA )(resi  3  and name  HN )       0.0 0.0  6.0   ! (2)vw
assi(resi 1  and name  HA )(resi  4  and name  HN )       0.0 0.0  6.0   ! (2)vw, ov
assi(resi 1  and name  HB1)(resi  2  and name  HN )       0.0 0.0  3.5   ! (6)m
assi(resi 1  and name  HB2)(resi  2  and name  HN )       0.0 0.0  5.0   ! (5)w
assi(resi 1  and name  HA )(resi  2  and name  HB* )       0.0 0.0  5.0   ! (7)m + 1.5 corr

!A2
assi(resi 2  and name  HN  )(resi  3  and name  HN )       0.0 0.0  5.0   ! (5)w
assi(resi 2  and name  HB* )(resi  3  and name  HN )       0.0 0.0  4.2   ! (9)s + 1.5 corr
assi(resi 2  and name  HB* )(resi  4  and name  HN )       0.0 0.0  6.0   ! (5)w + 1.0 corr
assi(resi 2  and name  HB* )(resi  5  and name  HN )       0.0 0.0  6.0   ! (2)vw + no corr

!E3
assi(resi 3  and name  HA   )(resi  4  and name  HN )       0.0 0.0  3.5   ! (8)m
assi(resi 3  and name  HA   )(resi  5  and name  HN )       0.0 0.0  6.0   ! (ov correted
assi(resi 3  and name  HA   )(resi  6  and name  HN )       0.0 0.0  6.0   ! (1) 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   ! (6)m
assi(resi 3  and name  HN   )(resi  5  and name  HN )       0.0 0.0  6.0   ! (1)vw
assi(resi 3  and name  HB1  )(resi  4  and name  HN )       0.0 0.0  5.0   ! (4)w
assi(resi 3  and name  HB2  )(resi  4  and name  HN )       0.0 0.0  5.0   ! (4)w
assi(resi 3  and name  HA   )(resi  2  and name  HB* )       0.0 0.0  6.0   ! (2 vw no corr

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

!T5
assi(resi 5  and name  HA  )(resi  6  and name  HN )       0.0 0.0  5.0       ! (5)w
assi(resi 5  and name  HA  )(resi  7  and name  HN )       0.0 0.0  5.0       ! (3)w
assi(resi 5  and name  HA  )(resi  7  and name  HN )       0.0 0.0  5.0       ! (3)w
assi(resi 5  and name  HA  )(resi  4  and name  HN )       0.0 0.0  6.0       ! (2)w
assi(resi 5  and name  HN  )(resi  6  and name  HN )       0.0 0.0  5.0       ! (4)w
assi(resi 5  and name  HN  )(resi  7  and name  HN )       0.0 0.0  5.0       ! (3)w
assi(resi 5  and name  HB  )(resi  6  and name  HN )       0.0 0.0  5.0       ! (4)w
assi(resi 5  and name  HB  )(resi  7  and name  HN )       0.0 0.0  6.0       ! (2)vw
assi(resi 5  and name  HB  )(resi  8  and name  HN )       0.0 0.0  6.0       ! (2)vw
assi(resi 5  and name  HB  )(resi  4  and name  HN )       0.0 0.0  6.0       ! (1)vw
assi(resi 5  and name  HA  )(resi  7  and name  HB )       0.0 0.0  5.0       ! (3)w
assi(resi 5  and name  HA  )(resi  6  and name  HB* )       0.0 0.0  6.0       ! (1 vw no corr

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

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

!D9
assi(resi 9  and name  HA  )(resi  11  and name H1 )       0.0 0.0  6.0       ! (1)vw ov
assi(resi 9  and name  HN  )(resi  10  and name HN )       0.0 0.0  3.5       ! (7)m
assi(resi 9  and name  HB1  )(resi  10  and name HN )       0.0 0.0  5.0       ! (4)w
assi(resi 9  and name  HB2  )(resi  10  and name HN )       0.0 0.0  5.0       ! (3)w
assi(resi 9  and name  HB2  )(resi  11  and name HN )       0.0 0.0  6.0       ! (2 vw
assi(resi 9  and name  HB1  )(resi  11  and name HN )       0.0 0.0  6.0       ! (2 vw

!F10
assi(resi 10 and name  HA  )(resi  11 and name  HN )       0.0 0.0  3.5       ! (6)m
assi(resi 10 and name  HA  )(resi  11  and name H1 )       0.0 0.0  6.0       ! (1)vw ov
assi(resi 10 and name  HN  )(resi  10  and name HN )       0.0 0.0  3.5       ! (6)m
assi(resi 10 and name  HN  )(resi  11  and name H1 )       0.0 0.0  6.0       ! (1)vw 
assi(resi 10 and name  HB1  )(resi  11 and name  HN )       0.0 0.0  5.0       ! (4 w
assi(resi 10 and name  HB2  )(resi  11 and name  HN )       0.0 0.0  5.0       ! (4 w

!F11
assi(resi 11 and name  HA  )(resi  10 and name  HN )       0.0 0.0  6.0       ! (2)vw
assi(resi 11 and name  HA  )(resi  11  and name H1 )       0.0 0.0  5.0       ! (4)w 
assi(resi 11 and name  HA  )(resi  11  and name H2 )       0.0 0.0  5.0       ! (3)w
assi(resi 11 and name  HN  )(resi  11  and name H1 )       0.0 0.0  3.5       ! (6)m 
assi(resi 11 and name  HN  )(resi  11  and name H2 )       0.0 0.0  5.0       ! (4)w
assi(resi 11 and name  HB1  )(resi  11  and name H1 )       0.0 0.0  6.0       ! (2 vw
assi(resi 11 and name  HB1  )(resi  11  and name H2 )       0.0 0.0  6.0       ! (2 vw
assi(resi 11 and name  HB2  )(resi  11  and name H1 )       0.0 0.0  3.0       ! (3w
assi(resi 11 and name  HB2  )(resi  11  and name H2 )       0.0 0.0  6.0       ! (1 vw

!H-Bonds

assign (resid  1 and name  O     )(resid 5 and name  HN   ) 1.88 0.3 0.42
assign (resid  1 and name  O     )(resid 5 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  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  H1   ) 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   7.591 -11.303   3.257
    2    H2   HIS   1           HT2      HIS   1   7.515 -10.386   1.837
    3    H3   HIS   1           HT3      HIS   1   6.173 -10.469   2.862
    4    HA   HIS   1           HA       HIS   1   7.741  -9.488   4.626
    5    HB2  HIS   1           HB2      HIS   1   9.091  -8.689   2.034
    6    HB3  HIS   1           HB1      HIS   1   9.465  -8.017   3.615
    7    HD1  HIS   1           HD1      HIS   1   9.423 -11.471   1.992
    8    HD2  HIS   1           HD2      HIS   1  11.546  -9.259   4.797
    9    HE1  HIS   1           HE1      HIS   1  11.317 -12.953   2.722
   10    HE2  HIS   1           HE2      HIS   1  12.536 -11.627   4.483
   11    H    ALA   2           HN       ALA   2   6.572  -7.868   5.361
   12    HA   ALA   2           HA       ALA   2   4.993  -6.231   5.481
   13    HB1  ALA   2           HB1      ALA   2   6.525  -5.063   3.168
   14    HB2  ALA   2           HB2      ALA   2   7.071  -5.020   4.844
   15    HB3  ALA   2           HB3      ALA   2   5.583  -4.195   4.380
   16    H    GLU   3           HN       GLU   3   4.561  -8.457   3.347
   17    HA   GLU   3           HA       GLU   3   2.826  -9.065   2.018
   18    HB2  GLU   3           HB2      GLU   3   1.416  -7.736   3.552
   19    HB3  GLU   3           HB1      GLU   3   1.703  -6.313   2.565
   20    HG2  GLU   3           HG2      GLU   3  -0.454  -7.200   2.047
   21    HG3  GLU   3           HG1      GLU   3   0.609  -7.448   0.666
   22    H    GLY   4           HN       GLY   4   4.751  -6.306   1.309
   23    HA2  GLY   4           HA2      GLY   4   3.756  -5.674  -1.265
   24    HA3  GLY   4           HA1      GLY   4   5.346  -5.267  -0.636
   25    H    THR   5           HN       THR   5   6.318  -7.833  -0.123
   26    HA   THR   5           HA       THR   5   7.357  -8.532  -2.627
   27    HB   THR   5           HB       THR   5   8.239 -10.546  -1.525
   28    HG1  THR   5           HG1      THR   5   6.867 -11.265  -0.047
   29   HG21  THR   5          HG21      THR   5   8.461  -8.043   0.141
   30   HG22  THR   5          HG22      THR   5   9.448  -8.451  -1.263
   31   HG23  THR   5          HG23      THR   5   9.566  -9.415   0.209
   32    H    PHE   6           HN       PHE   6   4.734  -9.999  -0.728
   33    HA   PHE   6           HA       PHE   6   4.235 -12.206  -2.381
   34    HB2  PHE   6           HB2      PHE   6   3.258 -11.976  -0.138
   35    HB3  PHE   6           HB1      PHE   6   2.278 -10.625  -0.695
   36    HD1  PHE   6           HD1      PHE   6   2.990 -14.018  -2.087
   37    HD2  PHE   6           HD2      PHE   6   0.065 -11.223  -0.767
   38    HE1  PHE   6           HE1      PHE   6   1.207 -15.582  -2.739
   39    HE2  PHE   6           HE2      PHE   6  -1.723 -12.783  -1.414
   40    HZ   PHE   6           HZ       PHE   6  -1.153 -14.966  -2.402
   41    H    THR   7           HN       THR   7   2.992  -8.891  -2.485
   42    HA   THR   7           HA       THR   7   1.119  -9.202  -4.544
   43    HB   THR   7           HB       THR   7   2.781  -6.757  -3.893
   44    HG1  THR   7           HG1      THR   7   1.626  -6.970  -2.104
   45   HG21  THR   7          HG21      THR   7   0.250  -7.117  -5.496
   46   HG22  THR   7          HG22      THR   7   1.779  -6.417  -6.027
   47   HG23  THR   7          HG23      THR   7   0.774  -5.558  -4.860
   48    H    SER   8           HN       SER   8   4.554  -8.306  -4.662
   49    HA   SER   8           HA       SER   8   4.747  -7.924  -7.438
   50    HB2  SER   8           HB2      SER   8   6.886  -8.823  -5.489
   51    HB3  SER   8           HB1      SER   8   7.182  -8.209  -7.116
   52    HG   SER   8           HG       SER   8   6.734  -6.226  -6.468
   53    H    ASP   9           HN       ASP   9   5.266 -10.812  -5.439
   54    HA   ASP   9           HA       ASP   9   6.122 -12.521  -7.515
   55    HB2  ASP   9           HB2      ASP   9   6.395 -12.953  -5.060
   56    HB3  ASP   9           HB1      ASP   9   4.673 -13.297  -4.971
   57    H    PHE  10           HN       PHE  10   2.908 -11.949  -6.096
   58    HA   PHE  10           HA       PHE  10   1.467 -13.844  -7.546
   59    HB2  PHE  10           HB2      PHE  10   0.520 -12.669  -5.627
   60    HB3  PHE  10           HB1      PHE  10   0.561 -11.148  -6.512
   61    HD1  PHE  10           HD2      PHE  10  -0.651 -14.588  -7.333
   62    HD2  PHE  10           HD1      PHE  10  -1.555 -10.440  -7.024
   63    HE1  PHE  10           HE2      PHE  10  -2.920 -15.023  -8.177
   64    HE2  PHE  10           HE1      PHE  10  -3.826 -10.869  -7.865
   65    HZ   PHE  10           HZ       PHE  10  -4.511 -13.162  -8.445
   66    H    PHE  11           HN       PHE  11   2.102 -10.431  -8.327
   67    HA   PHE  11           HA       PHE  11   0.681 -10.449 -10.781
   68    HB2  PHE  11           HB2      PHE  11   2.772  -8.607  -9.633
   69    HB3  PHE  11           HB1      PHE  11   2.114  -8.363 -11.246
   70    HD1  PHE  11           HD2      PHE  11   0.399  -9.418  -8.099
   71    HD2  PHE  11           HD1      PHE  11   0.840  -6.447 -11.117
   72    HE1  PHE  11           HE2      PHE  11  -1.495  -8.174  -7.147
   73    HE2  PHE  11           HE1      PHE  11  -1.054  -5.198 -10.166
   74    HZ   PHE  11           HZ       PHE  11  -2.224  -6.062  -8.180
   75    HN1  NH2  12           H2       PHE  11   4.611 -11.304 -11.624
   76    HN2  NH2  12           H1       PHE  11   4.184 -10.565 -10.122
  Start of MODEL    2
    1    H1   HIS   1           HT1      HIS   1   8.592 -10.621   1.107
    2    H2   HIS   1           HT2      HIS   1   6.992 -11.104   1.359
    3    H3   HIS   1           HT3      HIS   1   8.260 -12.018   2.001
    4    HA   HIS   1           HA       HIS   1   7.767 -10.915   3.873
    5    HB2  HIS   1           HB2      HIS   1   9.390  -8.898   2.307
    6    HB3  HIS   1           HB1      HIS   1   9.133  -8.817   4.046
    7    HD1  HIS   1           HD1      HIS   1  10.477 -11.408   1.581
    8    HD2  HIS   1           HD2      HIS   1  11.168  -9.937   5.405
    9    HE1  HIS   1           HE1      HIS   1  12.488 -12.654   2.426
   10    HE2  HIS   1           HE2      HIS   1  12.839 -11.806   4.772
   11    H    ALA   2           HN       ALA   2   6.190  -9.903   4.860
   12    HA   ALA   2           HA       ALA   2   4.274  -8.735   5.190
   13    HB1  ALA   2           HB1      ALA   2   5.524  -6.531   3.577
   14    HB2  ALA   2           HB2      ALA   2   6.131  -6.977   5.171
   15    HB3  ALA   2           HB3      ALA   2   4.472  -6.410   4.987
   16    H    GLU   3           HN       GLU   3   3.382  -6.578   3.248
   17    HA   GLU   3           HA       GLU   3   2.101  -8.381   1.311
   18    HB2  GLU   3           HB2      GLU   3   0.298  -6.702   1.181
   19    HB3  GLU   3           HB1      GLU   3   0.516  -7.313   2.814
   20    HG2  GLU   3           HG2      GLU   3   1.748  -5.295   3.414
   21    HG3  GLU   3           HG1      GLU   3   1.550  -4.683   1.773
   22    H    GLY   4           HN       GLY   4   4.712  -7.373   0.847
   23    HA2  GLY   4           HA2      GLY   4   4.210  -5.511  -1.395
   24    HA3  GLY   4           HA1      GLY   4   5.681  -5.486  -0.434
   25    H    THR   5           HN       THR   5   6.399  -8.105  -0.274
   26    HA   THR   5           HA       THR   5   7.485  -8.583  -2.862
   27    HB   THR   5           HB       THR   5   7.444 -10.440  -0.475
   28    HG1  THR   5           HG1      THR   5   8.574  -8.664   0.160
   29   HG21  THR   5          HG21      THR   5   9.548 -11.320  -1.599
   30   HG22  THR   5          HG22      THR   5   9.025 -10.444  -3.038
   31   HG23  THR   5          HG23      THR   5   8.018 -11.731  -2.374
   32    H    PHE   6           HN       PHE   6   4.911 -10.081  -0.964
   33    HA   PHE   6           HA       PHE   6   4.324 -12.213  -2.689
   34    HB2  PHE   6           HB2      PHE   6   2.671 -10.695  -0.680
   35    HB3  PHE   6           HB1      PHE   6   1.991 -12.015  -1.621
   36    HD1  PHE   6           HD2      PHE   6   5.203 -11.483   0.233
   37    HD2  PHE   6           HD1      PHE   6   1.780 -13.932  -0.401
   38    HE1  PHE   6           HE2      PHE   6   6.057 -13.096   1.879
   39    HE2  PHE   6           HE1      PHE   6   2.629 -15.548   1.247
   40    HZ   PHE   6           HZ       PHE   6   4.771 -15.132   2.388
   41    H    THR   7           HN       THR   7   3.151  -8.873  -2.599
   42    HA   THR   7           HA       THR   7   1.176  -9.063  -4.574
   43    HB   THR   7           HB       THR   7   2.923  -6.682  -3.910
   44    HG1  THR   7           HG1      THR   7   0.375  -7.495  -2.906
   45   HG21  THR   7          HG21      THR   7   0.320  -6.918  -5.418
   46   HG22  THR   7          HG22      THR   7   1.846  -6.243  -5.990
   47   HG23  THR   7          HG23      THR   7   0.916  -5.397  -4.753
   48    H    SER   8           HN       SER   8   4.613  -8.188  -4.851
   49    HA   SER   8           HA       SER   8   4.619  -7.771  -7.640
   50    HB2  SER   8           HB2      SER   8   6.408  -6.941  -6.174
   51    HB3  SER   8           HB1      SER   8   6.906  -8.597  -5.832
   52    HG   SER   8           HG       SER   8   7.423  -7.025  -8.014
   53    H    ASP   9           HN       ASP   9   5.268 -10.654  -5.683
   54    HA   ASP   9           HA       ASP   9   6.120 -12.319  -7.799
   55    HB2  ASP   9           HB2      ASP   9   6.556 -12.800  -5.417
   56    HB3  ASP   9           HB1      ASP   9   4.839 -13.088  -5.164
   57    H    PHE  10           HN       PHE  10   2.936 -11.960  -6.233
   58    HA   PHE  10           HA       PHE  10   1.627 -13.874  -7.859
   59    HB2  PHE  10           HB2      PHE  10   0.615 -11.654  -6.094
   60    HB3  PHE  10           HB1      PHE  10  -0.479 -12.679  -7.014
   61    HD1  PHE  10           HD2      PHE  10   2.647 -13.620  -5.203
   62    HD2  PHE  10           HD1      PHE  10  -1.595 -13.915  -5.411
   63    HE1  PHE  10           HE2      PHE  10   2.678 -15.284  -3.397
   64    HE2  PHE  10           HE1      PHE  10  -1.569 -15.581  -3.603
   65    HZ   PHE  10           HZ       PHE  10   0.569 -16.268  -2.594
   66    H    PHE  11           HN       PHE  11   1.735 -10.320  -8.019
   67    HA   PHE  11           HA       PHE  11   0.070 -10.132 -10.314
   68    HB2  PHE  11           HB2      PHE  11   1.982  -8.194  -9.018
   69    HB3  PHE  11           HB1      PHE  11   1.089  -7.789 -10.477
   70    HD1  PHE  11           HD1      PHE  11   0.006  -9.634  -7.411
   71    HD2  PHE  11           HD2      PHE  11  -0.458  -6.197  -9.880
   72    HE1  PHE  11           HE1      PHE  11  -1.911  -8.920  -6.050
   73    HE2  PHE  11           HE2      PHE  11  -2.377  -5.478  -8.520
   74    HZ   PHE  11           HZ       PHE  11  -3.105  -6.839  -6.602
   75    HN1  NH2  12           H2       PHE  11   3.964 -10.037 -11.625
   76    HN2  NH2  12           H1       PHE  11   3.582  -9.579 -10.004
  Start of MODEL    3
    1    H1   HIS   1           HT1      HIS   1   8.904 -12.360   1.113
    2    H2   HIS   1           HT2      HIS   1   8.979 -10.727   0.682
    3    H3   HIS   1           HT3      HIS   1   7.507 -11.557   0.600
    4    HA   HIS   1           HA       HIS   1   7.616 -11.900   3.028
    5    HB2  HIS   1           HB2      HIS   1   9.917  -9.958   2.744
    6    HB3  HIS   1           HB1      HIS   1   9.190 -10.436   4.274
    7    HD1  HIS   1           HD1      HIS   1   9.181 -13.304   4.425
    8    HD2  HIS   1           HD2      HIS   1  12.180 -11.348   2.316
    9    HE1  HIS   1           HE1      HIS   1  11.082 -14.943   4.284
   10    HE2  HIS   1           HE2      HIS   1  12.851 -13.769   2.928
   11    H    ALA   2           HN       ALA   2   6.186 -10.796   4.127
   12    HA   ALA   2           HA       ALA   2   4.626  -9.243   4.642
   13    HB1  ALA   2           HB1      ALA   2   6.159  -7.142   3.158
   14    HB2  ALA   2           HB2      ALA   2   6.763  -7.790   4.682
   15    HB3  ALA   2           HB3      ALA   2   5.191  -6.993   4.625
   16    H    GLU   3           HN       GLU   3   2.894  -8.015   3.739
   17    HA   GLU   3           HA       GLU   3   1.762  -9.057   1.451
   18    HB2  GLU   3           HB2      GLU   3   0.421  -7.927   3.088
   19    HB3  GLU   3           HB1      GLU   3   1.287  -6.420   2.845
   20    HG2  GLU   3           HG2      GLU   3  -0.227  -7.646   0.582
   21    HG3  GLU   3           HG1      GLU   3  -1.083  -6.754   1.838
   22    H    GLY   4           HN       GLY   4   4.230  -6.638   1.683
   23    HA2  GLY   4           HA2      GLY   4   3.747  -5.281  -0.767
   24    HA3  GLY   4           HA1      GLY   4   5.263  -5.311   0.119
   25    H    THR   5           HN       THR   5   6.169  -7.795   0.034
   26    HA   THR   5           HA       THR   5   6.944  -8.117  -2.693
   27    HB   THR   5           HB       THR   5   7.444  -9.956  -0.348
   28    HG1  THR   5           HG1      THR   5   8.691  -8.336   0.217
   29   HG21  THR   5          HG21      THR   5   7.867 -11.222  -2.293
   30   HG22  THR   5          HG22      THR   5   9.444 -10.615  -1.792
   31   HG23  THR   5          HG23      THR   5   8.588  -9.847  -3.129
   32    H    PHE   6           HN       PHE   6   4.743  -9.839  -0.534
   33    HA   PHE   6           HA       PHE   6   4.223 -12.099  -2.061
   34    HB2  PHE   6           HB2      PHE   6   2.530 -10.509  -0.150
   35    HB3  PHE   6           HB1      PHE   6   1.873 -11.913  -0.979
   36    HD1  PHE   6           HD1      PHE   6   5.281 -11.398   0.451
   37    HD2  PHE   6           HD2      PHE   6   1.584 -13.497   0.678
   38    HE1  PHE   6           HE1      PHE   6   6.224 -12.866   2.181
   39    HE2  PHE   6           HE2      PHE   6   2.524 -14.967   2.410
   40    HZ   PHE   6           HZ       PHE   6   4.846 -14.653   3.164
   41    H    THR   7           HN       THR   7   2.745  -8.878  -2.245
   42    HA   THR   7           HA       THR   7   0.873  -9.501  -4.276
   43    HB   THR   7           HB       THR   7   2.084  -6.842  -3.494
   44    HG1  THR   7           HG1      THR   7  -0.391  -8.098  -2.819
   45   HG21  THR   7          HG21      THR   7   0.022  -5.904  -4.599
   46   HG22  THR   7          HG22      THR   7  -0.238  -7.497  -5.308
   47   HG23  THR   7          HG23      THR   7   1.216  -6.582  -5.705
   48    H    SER   8           HN       SER   8   4.100  -8.006  -4.381
   49    HA   SER   8           HA       SER   8   4.212  -7.550  -7.143
   50    HB2  SER   8           HB2      SER   8   5.800  -6.547  -5.563
   51    HB3  SER   8           HB1      SER   8   6.491  -8.137  -5.236
   52    HG   SER   8           HG       SER   8   7.578  -8.031  -7.040
   53    H    ASP   9           HN       ASP   9   5.131 -10.399  -5.245
   54    HA   ASP   9           HA       ASP   9   6.287 -11.850  -7.383
   55    HB2  ASP   9           HB2      ASP   9   6.723 -12.346  -5.005
   56    HB3  ASP   9           HB1      ASP   9   5.058 -12.880  -4.815
   57    H    PHE  10           HN       PHE  10   3.046 -12.021  -5.897
   58    HA   PHE  10           HA       PHE  10   2.079 -14.031  -7.645
   59    HB2  PHE  10           HB2      PHE  10   0.706 -12.088  -5.801
   60    HB3  PHE  10           HB1      PHE  10  -0.202 -13.214  -6.802
   61    HD1  PHE  10           HD2      PHE  10   2.987 -13.740  -4.930
   62    HD2  PHE  10           HD1      PHE  10  -1.137 -14.721  -5.326
   63    HE1  PHE  10           HE2      PHE  10   3.240 -15.479  -3.213
   64    HE2  PHE  10           HE1      PHE  10  -0.889 -16.462  -3.607
   65    HZ   PHE  10           HZ       PHE  10   1.301 -16.844  -2.549
   66    H    PHE  11           HN       PHE  11   1.633 -10.500  -7.632
   67    HA   PHE  11           HA       PHE  11   0.024 -10.475  -9.982
   68    HB2  PHE  11           HB2      PHE  11   1.510  -8.299  -8.512
   69    HB3  PHE  11           HB1      PHE  11   0.579  -7.985  -9.970
   70    HD1  PHE  11           HD1      PHE  11  -0.148 -10.135  -6.993
   71    HD2  PHE  11           HD2      PHE  11  -1.283  -6.790  -9.369
   72    HE1  PHE  11           HE1      PHE  11  -2.186  -9.875  -5.646
   73    HE2  PHE  11           HE2      PHE  11  -3.324  -6.525  -8.023
   74    HZ   PHE  11           HZ       PHE  11  -3.777  -8.068  -6.159
   75    HN1  NH2  12           H2       PHE  11   3.876  -9.582 -11.101
   76    HN2  NH2  12           H1       PHE  11   3.352  -9.288  -9.482
  Start of MODEL    4
    1    H1   HIS   1           HT1      HIS   1   9.702  -8.848   2.137
    2    H2   HIS   1           HT2      HIS   1  10.457  -7.830   3.254
    3    H3   HIS   1           HT3      HIS   1   9.520  -7.170   2.010
    4    HA   HIS   1           HA       HIS   1   8.693  -8.463   4.498
    5    HB2  HIS   1           HB2      HIS   1   7.682  -6.137   2.843
    6    HB3  HIS   1           HB1      HIS   1   6.951  -6.665   4.353
    7    HD1  HIS   1           HD1      HIS   1  10.414  -5.554   3.184
    8    HD2  HIS   1           HD2      HIS   1   7.890  -5.286   6.475
    9    HE1  HIS   1           HE1      HIS   1  11.628  -4.109   4.846
   10    HE2  HIS   1           HE2      HIS   1  10.116  -4.027   6.860
   11    H    ALA   2           HN       ALA   2   6.892  -9.694   4.729
   12    HA   ALA   2           HA       ALA   2   5.993 -11.273   2.604
   13    HB1  ALA   2           HB1      ALA   2   4.662 -10.755   5.260
   14    HB2  ALA   2           HB2      ALA   2   5.841 -12.018   4.906
   15    HB3  ALA   2           HB3      ALA   2   4.249 -12.061   4.149
   16    H    GLU   3           HN       GLU   3   4.508  -8.420   4.117
   17    HA   GLU   3           HA       GLU   3   2.079  -8.454   2.724
   18    HB2  GLU   3           HB2      GLU   3   3.609  -6.048   3.736
   19    HB3  GLU   3           HB1      GLU   3   1.903  -6.075   3.310
   20    HG2  GLU   3           HG2      GLU   3   1.450  -7.630   5.116
   21    HG3  GLU   3           HG1      GLU   3   3.165  -7.685   5.520
   22    H    GLY   4           HN       GLY   4   5.099  -6.722   1.981
   23    HA2  GLY   4           HA2      GLY   4   4.165  -5.683  -0.513
   24    HA3  GLY   4           HA1      GLY   4   5.830  -5.706   0.047
   25    H    THR   5           HN       THR   5   6.015  -8.535   0.443
   26    HA   THR   5           HA       THR   5   6.919  -9.379  -2.048
   27    HB   THR   5           HB       THR   5   6.047 -11.126   0.268
   28    HG1  THR   5           HG1      THR   5   7.683 -10.035   1.126
   29   HG21  THR   5          HG21      THR   5   7.623 -11.673  -2.226
   30   HG22  THR   5          HG22      THR   5   6.310 -12.608  -1.510
   31   HG23  THR   5          HG23      THR   5   7.905 -12.610  -0.758
   32    H    PHE   6           HN       PHE   6   3.824 -10.054  -0.427
   33    HA   PHE   6           HA       PHE   6   2.752 -11.862  -2.240
   34    HB2  PHE   6           HB2      PHE   6   1.741 -10.156  -0.121
   35    HB3  PHE   6           HB1      PHE   6   0.584 -10.296  -1.439
   36    HD1  PHE   6           HD2      PHE   6   2.987 -12.736   0.048
   37    HD2  PHE   6           HD1      PHE   6  -1.066 -11.764  -0.816
   38    HE1  PHE   6           HE2      PHE   6   2.283 -14.935   0.898
   39    HE2  PHE   6           HE1      PHE   6  -1.777 -13.961   0.033
   40    HZ   PHE   6           HZ       PHE   6  -0.102 -15.549   0.891
   41    H    THR   7           HN       THR   7   2.640  -8.307  -2.317
   42    HA   THR   7           HA       THR   7   0.997  -7.983  -4.547
   43    HB   THR   7           HB       THR   7   3.342  -6.242  -3.741
   44    HG1  THR   7           HG1      THR   7   2.055  -6.033  -2.041
   45   HG21  THR   7          HG21      THR   7   2.698  -5.573  -5.913
   46   HG22  THR   7          HG22      THR   7   1.883  -4.453  -4.822
   47   HG23  THR   7          HG23      THR   7   0.983  -5.781  -5.556
   48    H    SER   8           HN       SER   8   4.526  -8.305  -4.358
   49    HA   SER   8           HA       SER   8   5.016  -8.121  -7.139
   50    HB2  SER   8           HB2      SER   8   6.669  -9.436  -4.968
   51    HB3  SER   8           HB1      SER   8   7.239  -9.060  -6.592
   52    HG   SER   8           HG       SER   8   6.777  -7.380  -4.430
   53    H    ASP   9           HN       ASP   9   4.361 -10.844  -4.990
   54    HA   ASP   9           HA       ASP   9   5.009 -12.969  -6.662
   55    HB2  ASP   9           HB2      ASP   9   2.867 -12.756  -4.539
   56    HB3  ASP   9           HB1      ASP   9   3.340 -14.268  -5.302
   57    H    PHE  10           HN       PHE  10   2.022 -11.075  -6.505
   58    HA   PHE  10           HA       PHE  10   0.377 -12.658  -8.078
   59    HB2  PHE  10           HB2      PHE  10   0.494  -9.682  -7.664
   60    HB3  PHE  10           HB1      PHE  10  -0.692 -10.402  -8.744
   61    HD1  PHE  10           HD1      PHE  10   0.467 -11.919  -5.573
   62    HD2  PHE  10           HD2      PHE  10  -2.633  -9.799  -7.574
   63    HE1  PHE  10           HE1      PHE  10  -1.029 -12.316  -3.665
   64    HE2  PHE  10           HE2      PHE  10  -4.137 -10.195  -5.669
   65    HZ   PHE  10           HZ       PHE  10  -3.335 -11.454  -3.710
   66    H    PHE  11           HN       PHE  11   2.653 -10.138  -9.125
   67    HA   PHE  11           HA       PHE  11   2.072 -10.646 -11.914
   68    HB2  PHE  11           HB2      PHE  11   4.085  -8.814 -10.594
   69    HB3  PHE  11           HB1      PHE  11   3.847  -8.931 -12.334
   70    HD1  PHE  11           HD2      PHE  11   1.543  -8.649  -9.392
   71    HD2  PHE  11           HD1      PHE  11   2.755  -7.097 -13.167
   72    HE1  PHE  11           HE2      PHE  11  -0.234  -6.960  -9.260
   73    HE2  PHE  11           HE1      PHE  11   0.976  -5.397 -13.039
   74    HZ   PHE  11           HZ       PHE  11  -0.521  -5.330 -11.083
   75    HN1  NH2  12           H2       PHE  11   5.804 -12.036 -10.895
   76    HN2  NH2  12           H1       PHE  11   5.071 -10.771  -9.975
  Start of MODEL    5
    1    H1   HIS   1           HT1      HIS   1  10.384  -8.039   3.578
    2    H2   HIS   1           HT2      HIS   1  10.224  -6.533   4.329
    3    H3   HIS   1           HT3      HIS   1   9.564  -6.787   2.791
    4    HA   HIS   1           HA       HIS   1   8.720  -8.307   5.180
    5    HB2  HIS   1           HB2      HIS   1   6.656  -6.750   4.997
    6    HB3  HIS   1           HB1      HIS   1   8.103  -6.155   5.794
    7    HD1  HIS   1           HD1      HIS   1   7.209  -6.201   2.092
    8    HD2  HIS   1           HD2      HIS   1   8.213  -3.535   5.114
    9    HE1  HIS   1           HE1      HIS   1   7.328  -3.948   0.987
   10    HE2  HIS   1           HE2      HIS   1   7.947  -2.349   2.833
   11    H    ALA   2           HN       ALA   2   6.907  -9.545   4.902
   12    HA   ALA   2           HA       ALA   2   6.577 -10.749   2.362
   13    HB1  ALA   2           HB1      ALA   2   6.257 -12.009   4.406
   14    HB2  ALA   2           HB2      ALA   2   4.784 -12.049   3.436
   15    HB3  ALA   2           HB3      ALA   2   4.883 -10.994   4.845
   16    H    GLU   3           HN       GLU   3   4.650  -8.354   4.129
   17    HA   GLU   3           HA       GLU   3   2.299  -8.343   2.709
   18    HB2  GLU   3           HB2      GLU   3   3.794  -5.922   3.732
   19    HB3  GLU   3           HB1      GLU   3   2.094  -5.952   3.286
   20    HG2  GLU   3           HG2      GLU   3   1.622  -7.518   5.072
   21    HG3  GLU   3           HG1      GLU   3   3.332  -7.585   5.493
   22    H    GLY   4           HN       GLY   4   5.251  -6.538   1.885
   23    HA2  GLY   4           HA2      GLY   4   4.172  -5.497  -0.559
   24    HA3  GLY   4           HA1      GLY   4   5.848  -5.413  -0.040
   25    H    THR   5           HN       THR   5   6.378  -8.149   0.252
   26    HA   THR   5           HA       THR   5   7.153  -8.869  -2.328
   27    HB   THR   5           HB       THR   5   6.794 -10.676   0.072
   28    HG1  THR   5           HG1      THR   5   9.099  -9.298  -0.899
   29   HG21  THR   5          HG21      THR   5   6.990 -12.074  -1.839
   30   HG22  THR   5          HG22      THR   5   8.591 -12.020  -1.102
   31   HG23  THR   5          HG23      THR   5   8.250 -11.057  -2.539
   32    H    PHE   6           HN       PHE   6   4.343  -9.944  -0.425
   33    HA   PHE   6           HA       PHE   6   3.409 -11.939  -2.123
   34    HB2  PHE   6           HB2      PHE   6   2.559 -11.097   0.230
   35    HB3  PHE   6           HB1      PHE   6   1.449 -10.140  -0.746
   36    HD1  PHE   6           HD1      PHE   6   2.749 -13.640  -0.837
   37    HD2  PHE   6           HD2      PHE   6  -0.645 -11.070  -0.905
   38    HE1  PHE   6           HE1      PHE   6   1.277 -15.598  -1.051
   39    HE2  PHE   6           HE2      PHE   6  -2.123 -13.027  -1.119
   40    HZ   PHE   6           HZ       PHE   6  -1.162 -15.294  -1.191
   41    H    THR   7           HN       THR   7   2.887  -8.437  -2.239
   42    HA   THR   7           HA       THR   7   0.981  -8.362  -4.302
   43    HB   THR   7           HB       THR   7   3.102  -6.292  -3.673
   44    HG1  THR   7           HG1      THR   7   1.962  -6.334  -1.849
   45   HG21  THR   7          HG21      THR   7   2.162  -5.728  -5.766
   46   HG22  THR   7          HG22      THR   7   1.307  -4.736  -4.585
   47   HG23  THR   7          HG23      THR   7   0.538  -6.178  -5.247
   48    H    SER   8           HN       SER   8   4.526  -8.119  -4.401
   49    HA   SER   8           HA       SER   8   4.754  -7.887  -7.210
   50    HB2  SER   8           HB2      SER   8   6.558  -7.291  -5.590
   51    HB3  SER   8           HB1      SER   8   6.795  -9.009  -5.273
   52    HG   SER   8           HG       SER   8   7.456  -7.501  -7.522
   53    H    ASP   9           HN       ASP   9   4.749 -10.661  -5.023
   54    HA   ASP   9           HA       ASP   9   5.524 -12.677  -6.767
   55    HB2  ASP   9           HB2      ASP   9   5.273 -12.985  -4.342
   56    HB3  ASP   9           HB1      ASP   9   3.526 -12.840  -4.501
   57    H    PHE  10           HN       PHE  10   2.331 -11.222  -6.297
   58    HA   PHE  10           HA       PHE  10   0.726 -13.003  -7.651
   59    HB2  PHE  10           HB2      PHE  10   0.547 -10.252  -6.819
   60    HB3  PHE  10           HB1      PHE  10  -0.197 -10.448  -8.401
   61    HD1  PHE  10           HD1      PHE  10  -0.059 -12.787  -5.507
   62    HD2  PHE  10           HD2      PHE  10  -2.478 -10.371  -8.042
   63    HE1  PHE  10           HE1      PHE  10  -2.080 -13.703  -4.445
   64    HE2  PHE  10           HE2      PHE  10  -4.503 -11.281  -6.984
   65    HZ   PHE  10           HZ       PHE  10  -4.306 -12.950  -5.183
   66    H    PHE  11           HN       PHE  11   2.602 -10.328  -9.052
   67    HA   PHE  11           HA       PHE  11   1.775 -10.945 -11.732
   68    HB2  PHE  11           HB2      PHE  11   3.904  -9.105 -10.633
   69    HB3  PHE  11           HB1      PHE  11   3.585  -9.288 -12.353
   70    HD1  PHE  11           HD2      PHE  11   0.839  -9.368  -9.904
   71    HD2  PHE  11           HD1      PHE  11   3.061  -6.960 -12.631
   72    HE1  PHE  11           HE2      PHE  11  -0.897  -7.634  -9.780
   73    HE2  PHE  11           HE1      PHE  11   1.325  -5.222 -12.509
   74    HZ   PHE  11           HZ       PHE  11  -0.656  -5.556 -11.083
   75    HN1  NH2  12           H2       PHE  11   5.513 -12.479 -10.996
   76    HN2  NH2  12           H1       PHE  11   4.862 -11.239  -9.985
  Start of MODEL    6
    1    H1   HIS   1           HT1      HIS   1   9.543  -8.713   3.045
    2    H2   HIS   1           HT2      HIS   1  10.187  -7.168   3.275
    3    H3   HIS   1           HT3      HIS   1   9.613  -7.626   1.752
    4    HA   HIS   1           HA       HIS   1   8.135  -6.806   4.140
    5    HB2  HIS   1           HB2      HIS   1   7.695  -6.482   1.160
    6    HB3  HIS   1           HB1      HIS   1   6.725  -5.724   2.415
    7    HD1  HIS   1           HD1      HIS   1  10.424  -5.797   1.466
    8    HD2  HIS   1           HD2      HIS   1   7.510  -3.188   2.871
    9    HE1  HIS   1           HE1      HIS   1  11.548  -3.556   1.619
   10    HE2  HIS   1           HE2      HIS   1   9.772  -1.995   2.486
   11    H    ALA   2           HN       ALA   2   6.451  -7.920   4.929
   12    HA   ALA   2           HA       ALA   2   5.813 -10.496   4.046
   13    HB1  ALA   2           HB1      ALA   2   5.377  -9.914   6.307
   14    HB2  ALA   2           HB2      ALA   2   3.831 -10.299   5.550
   15    HB3  ALA   2           HB3      ALA   2   4.282  -8.617   5.828
   16    H    GLU   3           HN       GLU   3   4.016  -7.444   3.593
   17    HA   GLU   3           HA       GLU   3   2.058  -8.718   1.886
   18    HB2  GLU   3           HB2      GLU   3   1.436  -6.856   3.391
   19    HB3  GLU   3           HB1      GLU   3   2.487  -5.785   2.476
   20    HG2  GLU   3           HG2      GLU   3   0.839  -6.915   0.556
   21    HG3  GLU   3           HG1      GLU   3  -0.225  -6.634   1.931
   22    H    GLY   4           HN       GLY   4   4.868  -6.621   1.513
   23    HA2  GLY   4           HA2      GLY   4   4.564  -5.886  -1.172
   24    HA3  GLY   4           HA1      GLY   4   6.088  -5.983  -0.306
   25    H    THR   5           HN       THR   5   6.007  -8.744   0.288
   26    HA   THR   5           HA       THR   5   7.179  -9.789  -2.032
   27    HB   THR   5           HB       THR   5   6.998 -12.004  -0.820
   28    HG1  THR   5           HG1      THR   5   6.312 -10.626   1.510
   29   HG21  THR   5          HG21      THR   5   8.473 -11.079   1.156
   30   HG22  THR   5          HG22      THR   5   8.384  -9.588   0.220
   31   HG23  THR   5          HG23      THR   5   9.060 -11.044  -0.508
   32    H    PHE   6           HN       PHE   6   4.005 -10.398  -0.547
   33    HA   PHE   6           HA       PHE   6   3.105 -12.230  -2.491
   34    HB2  PHE   6           HB2      PHE   6   1.822 -10.584  -0.372
   35    HB3  PHE   6           HB1      PHE   6   0.785 -11.230  -1.633
   36    HD1  PHE   6           HD1      PHE   6   3.737 -12.675   0.141
   37    HD2  PHE   6           HD2      PHE   6  -0.410 -12.985  -0.766
   38    HE1  PHE   6           HE1      PHE   6   3.649 -14.843   1.303
   39    HE2  PHE   6           HE2      PHE   6  -0.504 -15.151   0.395
   40    HZ   PHE   6           HZ       PHE   6   1.525 -16.084   1.430
   41    H    THR   7           HN       THR   7   3.039  -8.717  -2.317
   42    HA   THR   7           HA       THR   7   1.263  -8.232  -4.449
   43    HB   THR   7           HB       THR   7   3.552  -6.514  -3.461
   44    HG1  THR   7           HG1      THR   7   0.782  -6.384  -2.793
   45   HG21  THR   7          HG21      THR   7   1.142  -5.266  -4.624
   46   HG22  THR   7          HG22      THR   7   2.176  -6.116  -5.770
   47   HG23  THR   7          HG23      THR   7   2.843  -4.816  -4.785
   48    H    SER   8           HN       SER   8   4.824  -8.285  -4.371
   49    HA   SER   8           HA       SER   8   5.195  -7.869  -7.137
   50    HB2  SER   8           HB2      SER   8   6.973  -7.446  -5.506
   51    HB3  SER   8           HB1      SER   8   7.048  -9.168  -5.125
   52    HG   SER   8           HG       SER   8   8.114  -7.787  -7.238
   53    H    ASP   9           HN       ASP   9   5.085 -10.852  -5.202
   54    HA   ASP   9           HA       ASP   9   5.748 -12.603  -7.314
   55    HB2  ASP   9           HB2      ASP   9   5.905 -13.208  -4.922
   56    HB3  ASP   9           HB1      ASP   9   4.149 -13.203  -4.818
   57    H    PHE  10           HN       PHE  10   2.589 -11.580  -6.022
   58    HA   PHE  10           HA       PHE  10   1.049 -13.250  -7.695
   59    HB2  PHE  10           HB2      PHE  10   0.153 -12.205  -5.650
   60    HB3  PHE  10           HB1      PHE  10   0.252 -10.625  -6.422
   61    HD1  PHE  10           HD2      PHE  10  -0.957 -13.908  -7.704
   62    HD2  PHE  10           HD1      PHE  10  -1.897  -9.877  -6.728
   63    HE1  PHE  10           HE2      PHE  10  -3.216 -14.220  -8.619
   64    HE2  PHE  10           HE1      PHE  10  -4.163 -10.181  -7.640
   65    HZ   PHE  10           HZ       PHE  10  -4.825 -12.356  -8.588
   66    H    PHE  11           HN       PHE  11   1.920  -9.806  -8.021
   67    HA   PHE  11           HA       PHE  11   0.712  -9.706 -10.651
   68    HB2  PHE  11           HB2      PHE  11   2.213  -7.620  -9.063
   69    HB3  PHE  11           HB1      PHE  11   1.556  -7.339 -10.672
   70    HD1  PHE  11           HD2      PHE  11  -0.925  -7.541 -11.021
   71    HD2  PHE  11           HD1      PHE  11   0.851  -7.459  -7.156
   72    HE1  PHE  11           HE2      PHE  11  -3.101  -6.951 -10.038
   73    HE2  PHE  11           HE1      PHE  11  -1.320  -6.874  -6.165
   74    HZ   PHE  11           HZ       PHE  11  -3.301  -6.616  -7.606
   75    HN1  NH2  12           H2       PHE  11   4.790  -9.380 -10.960
   76    HN2  NH2  12           H1       PHE  11   3.983  -8.807  -9.544
  Start of MODEL    7
    1    H1   HIS   1           HT1      HIS   1   7.522 -12.126   2.478
    2    H2   HIS   1           HT2      HIS   1   8.171 -10.957   1.445
    3    H3   HIS   1           HT3      HIS   1   6.497 -11.056   1.664
    4    HA   HIS   1           HA       HIS   1   7.295 -10.734   4.188
    5    HB2  HIS   1           HB2      HIS   1   9.154  -9.105   2.440
    6    HB3  HIS   1           HB1      HIS   1   9.005  -8.955   4.187
    7    HD1  HIS   1           HD1      HIS   1   9.385 -11.560   5.355
    8    HD2  HIS   1           HD2      HIS   1  11.333 -10.555   1.824
    9    HE1  HIS   1           HE1      HIS   1  11.339 -13.135   5.192
   10    HE2  HIS   1           HE2      HIS   1  12.459 -12.557   3.011
   11    H    ALA   2           HN       ALA   2   5.928  -9.340   5.043
   12    HA   ALA   2           HA       ALA   2   4.236  -7.838   5.212
   13    HB1  ALA   2           HB1      ALA   2   6.279  -6.381   4.966
   14    HB2  ALA   2           HB2      ALA   2   4.746  -5.617   4.546
   15    HB3  ALA   2           HB3      ALA   2   5.832  -6.174   3.272
   16    H    GLU   3           HN       GLU   3   3.694  -5.908   2.866
   17    HA   GLU   3           HA       GLU   3   2.140  -7.806   1.237
   18    HB2  GLU   3           HB2      GLU   3   0.480  -6.009   0.936
   19    HB3  GLU   3           HB1      GLU   3   0.684  -6.436   2.628
   20    HG2  GLU   3           HG2      GLU   3   2.089  -4.475   2.966
   21    HG3  GLU   3           HG1      GLU   3   1.917  -4.051   1.264
   22    H    GLY   4           HN       GLY   4   4.839  -7.012   0.690
   23    HA2  GLY   4           HA2      GLY   4   4.447  -5.452  -1.791
   24    HA3  GLY   4           HA1      GLY   4   5.904  -5.348  -0.814
   25    H    THR   5           HN       THR   5   6.457  -7.984  -0.273
   26    HA   THR   5           HA       THR   5   7.691  -8.829  -2.670
   27    HB   THR   5           HB       THR   5   7.198 -10.450  -0.163
   28    HG1  THR   5           HG1      THR   5   8.467  -8.825   0.513
   29   HG21  THR   5          HG21      THR   5   9.029 -10.847  -2.521
   30   HG22  THR   5          HG22      THR   5   7.825 -11.961  -1.873
   31   HG23  THR   5          HG23      THR   5   9.301 -11.632  -0.966
   32    H    PHE   6           HN       PHE   6   4.845 -10.051  -0.915
   33    HA   PHE   6           HA       PHE   6   4.266 -12.203  -2.621
   34    HB2  PHE   6           HB2      PHE   6   3.260 -11.902  -0.376
   35    HB3  PHE   6           HB1      PHE   6   2.324 -10.546  -0.992
   36    HD1  PHE   6           HD1      PHE   6   2.995 -13.817  -2.627
   37    HD2  PHE   6           HD2      PHE   6   0.125 -11.270  -0.783
   38    HE1  PHE   6           HE1      PHE   6   1.201 -15.362  -3.293
   39    HE2  PHE   6           HE2      PHE   6  -1.673 -12.812  -1.447
   40    HZ   PHE   6           HZ       PHE   6  -1.136 -14.861  -2.703
   41    H    THR   7           HN       THR   7   3.286  -8.801  -2.720
   42    HA   THR   7           HA       THR   7   1.414  -8.913  -4.779
   43    HB   THR   7           HB       THR   7   3.368  -6.688  -4.158
   44    HG1  THR   7           HG1      THR   7   2.143  -6.730  -2.401
   45   HG21  THR   7          HG21      THR   7   2.513  -6.201  -6.300
   46   HG22  THR   7          HG22      THR   7   1.500  -5.278  -5.192
   47   HG23  THR   7          HG23      THR   7   0.902  -6.786  -5.883
   48    H    SER   8           HN       SER   8   4.919  -8.358  -4.966
   49    HA   SER   8           HA       SER   8   5.043  -8.225  -7.791
   50    HB2  SER   8           HB2      SER   8   6.806  -7.298  -6.348
   51    HB3  SER   8           HB1      SER   8   7.222  -8.924  -5.806
   52    HG   SER   8           HG       SER   8   8.318  -9.210  -7.576
   53    H    ASP   9           HN       ASP   9   5.165 -10.879  -5.506
   54    HA   ASP   9           HA       ASP   9   6.295 -12.876  -7.070
   55    HB2  ASP   9           HB2      ASP   9   5.781 -13.042  -4.637
   56    HB3  ASP   9           HB1      ASP   9   4.079 -13.214  -5.037
   57    H    PHE  10           HN       PHE  10   2.786 -12.193  -6.669
   58    HA   PHE  10           HA       PHE  10   2.187 -13.998  -8.843
   59    HB2  PHE  10           HB2      PHE  10  -0.195 -13.404  -8.392
   60    HB3  PHE  10           HB1      PHE  10   0.663 -14.073  -7.014
   61    HD1  PHE  10           HD2      PHE  10  -0.346 -10.812  -8.504
   62    HD2  PHE  10           HD1      PHE  10   0.550 -13.005  -4.974
   63    HE1  PHE  10           HE2      PHE  10  -1.073  -8.900  -7.140
   64    HE2  PHE  10           HE1      PHE  10  -0.185 -11.101  -3.601
   65    HZ   PHE  10           HZ       PHE  10  -0.995  -9.044  -4.684
   66    H    PHE  11           HN       PHE  11   2.043 -10.482  -8.347
   67    HA   PHE  11           HA       PHE  11   1.060 -10.058 -11.037
   68    HB2  PHE  11           HB2      PHE  11   1.465  -8.401  -8.645
   69    HB3  PHE  11           HB1      PHE  11   1.823  -7.576 -10.155
   70    HD1  PHE  11           HD2      PHE  11  -0.710 -10.204 -10.114
   71    HD2  PHE  11           HD1      PHE  11  -0.007  -6.021  -9.763
   72    HE1  PHE  11           HE2      PHE  11  -3.106  -9.776 -10.455
   73    HE2  PHE  11           HE1      PHE  11  -2.403  -5.587 -10.107
   74    HZ   PHE  11           HZ       PHE  11  -3.956  -7.466 -10.453
   75    HN1  NH2  12           H2       PHE  11   5.011  -8.992 -10.708
   76    HN2  NH2  12           H1       PHE  11   4.011  -9.060  -9.302
  Start of MODEL    8
    1    H1   HIS   1           HT1      HIS   1  10.038  -7.572   4.072
    2    H2   HIS   1           HT2      HIS   1  10.137  -5.923   3.719
    3    H3   HIS   1           HT3      HIS   1   9.855  -7.037   2.477
    4    HA   HIS   1           HA       HIS   1   8.022  -6.514   4.746
    5    HB2  HIS   1           HB2      HIS   1   6.638  -5.691   2.589
    6    HB3  HIS   1           HB1      HIS   1   7.619  -4.624   3.577
    7    HD1  HIS   1           HD1      HIS   1  10.106  -4.154   2.585
    8    HD2  HIS   1           HD2      HIS   1   7.342  -5.800  -0.044
    9    HE1  HIS   1           HE1      HIS   1  11.065  -3.795   0.290
   10    HE2  HIS   1           HE2      HIS   1   9.337  -4.727  -1.289
   11    H    ALA   2           HN       ALA   2   6.425  -7.890   5.000
   12    HA   ALA   2           HA       ALA   2   6.384 -10.330   3.478
   13    HB1  ALA   2           HB1      ALA   2   6.004 -10.521   5.818
   14    HB2  ALA   2           HB2      ALA   2   4.489 -10.927   5.011
   15    HB3  ALA   2           HB3      ALA   2   4.690  -9.346   5.765
   16    H    GLU   3           HN       GLU   3   4.050  -7.685   4.007
   17    HA   GLU   3           HA       GLU   3   2.071  -8.687   2.263
   18    HB2  GLU   3           HB2      GLU   3   2.630  -5.947   3.374
   19    HB3  GLU   3           HB1      GLU   3   1.323  -6.215   2.234
   20    HG2  GLU   3           HG2      GLU   3   0.478  -6.217   4.489
   21    HG3  GLU   3           HG1      GLU   3   0.304  -7.818   3.778
   22    H    GLY   4           HN       GLY   4   4.681  -6.331   1.778
   23    HA2  GLY   4           HA2      GLY   4   4.074  -5.606  -0.858
   24    HA3  GLY   4           HA1      GLY   4   5.669  -5.526  -0.128
   25    H    THR   5           HN       THR   5   6.137  -8.249   0.363
   26    HA   THR   5           HA       THR   5   7.164  -9.123  -2.073
   27    HB   THR   5           HB       THR   5   6.464 -10.747   0.383
   28    HG1  THR   5           HG1      THR   5   8.918  -9.645  -0.574
   29   HG21  THR   5          HG21      THR   5   7.940 -11.515  -2.127
   30   HG22  THR   5          HG22      THR   5   6.597 -12.349  -1.344
   31   HG23  THR   5          HG23      THR   5   8.193 -12.352  -0.595
   32    H    PHE   6           HN       PHE   6   4.153 -10.131  -0.435
   33    HA   PHE   6           HA       PHE   6   3.294 -12.044  -2.258
   34    HB2  PHE   6           HB2      PHE   6   2.205 -11.667  -0.088
   35    HB3  PHE   6           HB1      PHE   6   1.591 -10.119  -0.658
   36    HD1  PHE   6           HD1      PHE   6   1.703 -13.412  -2.393
   37    HD2  PHE   6           HD2      PHE   6  -0.712 -10.353  -0.680
   38    HE1  PHE   6           HE1      PHE   6  -0.313 -14.529  -3.249
   39    HE2  PHE   6           HE2      PHE   6  -2.733 -11.468  -1.533
   40    HZ   PHE   6           HZ       PHE   6  -2.535 -13.558  -2.821
   41    H    THR   7           HN       THR   7   2.850  -8.522  -2.330
   42    HA   THR   7           HA       THR   7   1.114  -8.325  -4.494
   43    HB   THR   7           HB       THR   7   3.357  -6.414  -3.811
   44    HG1  THR   7           HG1      THR   7   2.158  -6.281  -2.044
   45   HG21  THR   7          HG21      THR   7   2.530  -5.849  -5.965
   46   HG22  THR   7          HG22      THR   7   1.758  -4.739  -4.834
   47   HG23  THR   7          HG23      THR   7   0.859  -6.115  -5.471
   48    H    SER   8           HN       SER   8   4.647  -8.507  -4.434
   49    HA   SER   8           HA       SER   8   5.070  -8.246  -7.208
   50    HB2  SER   8           HB2      SER   8   6.880  -7.948  -5.592
   51    HB3  SER   8           HB1      SER   8   6.766  -9.643  -5.123
   52    HG   SER   8           HG       SER   8   7.920  -8.492  -7.356
   53    H    ASP   9           HN       ASP   9   4.351 -11.055  -5.183
   54    HA   ASP   9           HA       ASP   9   4.996 -13.089  -6.978
   55    HB2  ASP   9           HB2      ASP   9   2.965 -12.943  -4.762
   56    HB3  ASP   9           HB1      ASP   9   3.163 -14.396  -5.732
   57    H    PHE  10           HN       PHE  10   1.737 -11.634  -6.459
   58    HA   PHE  10           HA       PHE  10   0.766 -12.987  -8.814
   59    HB2  PHE  10           HB2      PHE  10  -1.379 -11.812  -8.363
   60    HB3  PHE  10           HB1      PHE  10  -0.787 -12.758  -7.008
   61    HD1  PHE  10           HD1      PHE  10  -0.875  -9.269  -8.317
   62    HD2  PHE  10           HD2      PHE  10  -0.662 -11.808  -4.910
   63    HE1  PHE  10           HE1      PHE  10  -1.129  -7.314  -6.850
   64    HE2  PHE  10           HE2      PHE  10  -0.917  -9.856  -3.437
   65    HZ   PHE  10           HZ       PHE  10  -1.154  -7.605  -4.407
   66    H    PHE  11           HN       PHE  11   2.952 -11.186  -9.272
   67    HA   PHE  11           HA       PHE  11   1.697  -9.471 -11.299
   68    HB2  PHE  11           HB2      PHE  11   3.505  -8.634  -9.114
   69    HB3  PHE  11           HB1      PHE  11   3.923  -8.018 -10.708
   70    HD1  PHE  11           HD2      PHE  11   0.677  -8.563  -8.938
   71    HD2  PHE  11           HD1      PHE  11   3.268  -5.842 -10.929
   72    HE1  PHE  11           HE2      PHE  11  -1.015  -6.794  -8.709
   73    HE2  PHE  11           HE1      PHE  11   1.584  -4.064 -10.701
   74    HZ   PHE  11           HZ       PHE  11  -0.563  -4.540  -9.591
   75    HN1  NH2  12           H2       PHE  11   5.483 -11.009 -11.762
   76    HN2  NH2  12           H1       PHE  11   4.926 -10.528 -10.199
  Start of MODEL    9
    1    H1   HIS   1           HT1      HIS   1   6.301 -10.549   2.376
    2    H2   HIS   1           HT2      HIS   1   7.383 -11.837   2.558
    3    H3   HIS   1           HT3      HIS   1   7.545 -10.776   1.253
    4    HA   HIS   1           HA       HIS   1   8.285 -10.412   4.058
    5    HB2  HIS   1           HB2      HIS   1   9.518  -9.273   1.543
    6    HB3  HIS   1           HB1      HIS   1  10.283  -9.513   3.108
    7    HD1  HIS   1           HD1      HIS   1  10.051 -12.338   3.756
    8    HD2  HIS   1           HD2      HIS   1  10.470 -11.100  -0.189
    9    HE1  HIS   1           HE1      HIS   1  10.896 -14.350   2.506
   10    HE2  HIS   1           HE2      HIS   1  11.043 -13.604   0.104
   11    H    ALA   2           HN       ALA   2   7.794  -8.634   5.190
   12    HA   ALA   2           HA       ALA   2   6.907  -6.626   5.778
   13    HB1  ALA   2           HB1      ALA   2   7.781  -5.598   3.095
   14    HB2  ALA   2           HB2      ALA   2   8.923  -5.948   4.392
   15    HB3  ALA   2           HB3      ALA   2   7.672  -4.728   4.626
   16    H    GLU   3           HN       GLU   3   5.203  -8.531   4.305
   17    HA   GLU   3           HA       GLU   3   3.141  -8.699   3.359
   18    HB2  GLU   3           HB2      GLU   3   2.807  -5.948   4.567
   19    HB3  GLU   3           HB1      GLU   3   1.501  -7.006   4.055
   20    HG2  GLU   3           HG2      GLU   3   2.211  -8.653   5.745
   21    HG3  GLU   3           HG1      GLU   3   3.461  -7.530   6.280
   22    H    GLY   4           HN       GLY   4   5.261  -7.519   1.675
   23    HA2  GLY   4           HA2      GLY   4   3.527  -6.020  -0.190
   24    HA3  GLY   4           HA1      GLY   4   5.212  -5.603   0.055
   25    H    THR   5           HN       THR   5   6.327  -8.193   0.054
   26    HA   THR   5           HA       THR   5   6.881  -8.585  -2.610
   27    HB   THR   5           HB       THR   5   7.002 -10.712  -0.469
   28    HG1  THR   5           HG1      THR   5   8.220  -8.929   0.159
   29   HG21  THR   5          HG21      THR   5   7.236 -11.589  -2.764
   30   HG22  THR   5          HG22      THR   5   8.735 -11.725  -1.845
   31   HG23  THR   5          HG23      THR   5   8.550 -10.449  -3.050
   32    H    PHE   6           HN       PHE   6   4.472 -10.402  -0.680
   33    HA   PHE   6           HA       PHE   6   3.748 -12.260  -2.614
   34    HB2  PHE   6           HB2      PHE   6   2.951 -12.361  -0.287
   35    HB3  PHE   6           HB1      PHE   6   1.930 -10.956  -0.574
   36    HD1  PHE   6           HD2      PHE   6   2.556 -14.181  -2.373
   37    HD2  PHE   6           HD1      PHE   6  -0.289 -11.496  -0.693
   38    HE1  PHE   6           HE2      PHE   6   0.732 -15.658  -3.107
   39    HE2  PHE   6           HE1      PHE   6  -2.116 -12.971  -1.424
   40    HZ   PHE   6           HZ       PHE   6  -1.608 -15.055  -2.633
   41    H    THR   7           HN       THR   7   2.548  -8.960  -2.137
   42    HA   THR   7           HA       THR   7   0.497  -8.965  -4.029
   43    HB   THR   7           HB       THR   7   2.278  -6.636  -3.280
   44    HG1  THR   7           HG1      THR   7   1.260  -6.713  -1.431
   45   HG21  THR   7          HG21      THR   7   0.852  -6.324  -5.314
   46   HG22  THR   7          HG22      THR   7   0.472  -5.220  -3.993
   47   HG23  THR   7          HG23      THR   7  -0.563  -6.615  -4.302
   48    H    SER   8           HN       SER   8   3.869  -7.873  -4.423
   49    HA   SER   8           HA       SER   8   3.654  -7.384  -7.211
   50    HB2  SER   8           HB2      SER   8   5.385  -6.323  -5.830
   51    HB3  SER   8           HB1      SER   8   6.121  -7.896  -5.530
   52    HG   SER   8           HG       SER   8   6.182  -6.303  -7.803
   53    H    ASP   9           HN       ASP   9   4.802 -10.129  -5.318
   54    HA   ASP   9           HA       ASP   9   5.977 -11.738  -7.185
   55    HB2  ASP   9           HB2      ASP   9   5.770 -12.221  -4.756
   56    HB3  ASP   9           HB1      ASP   9   4.088 -12.656  -5.006
   57    H    PHE  10           HN       PHE  10   2.491 -11.418  -6.558
   58    HA   PHE  10           HA       PHE  10   1.482 -13.443  -8.094
   59    HB2  PHE  10           HB2      PHE  10   0.115 -11.924  -6.702
   60    HB3  PHE  10           HB1      PHE  10   0.326 -10.655  -7.904
   61    HD1  PHE  10           HD1      PHE  10  -0.466 -14.285  -8.213
   62    HD2  PHE  10           HD2      PHE  10  -1.696 -10.277  -8.934
   63    HE1  PHE  10           HE1      PHE  10  -2.435 -15.114  -9.429
   64    HE2  PHE  10           HE2      PHE  10  -3.669 -11.097 -10.151
   65    HZ   PHE  10           HZ       PHE  10  -4.040 -13.520 -10.400
   66    H    PHE  11           HN       PHE  11   2.305 -10.173  -9.271
   67    HA   PHE  11           HA       PHE  11   1.860 -11.029 -12.015
   68    HB2  PHE  11           HB2      PHE  11   2.607  -8.364 -10.815
   69    HB3  PHE  11           HB1      PHE  11   2.555  -8.643 -12.552
   70    HD1  PHE  11           HD2      PHE  11   0.485  -8.694  -9.472
   71    HD2  PHE  11           HD1      PHE  11   0.539  -8.561 -13.725
   72    HE1  PHE  11           HE2      PHE  11  -1.928  -8.205  -9.486
   73    HE2  PHE  11           HE1      PHE  11  -1.870  -8.071 -13.744
   74    HZ   PHE  11           HZ       PHE  11  -3.107  -7.894 -11.623
   75    HN1  NH2  12           H2       PHE  11   5.818 -10.167 -11.317
   76    HN2  NH2  12           H1       PHE  11   4.585  -9.364 -10.412
  Start of MODEL   10
    1    H1   HIS   1           HT1      HIS   1   7.766 -11.223   2.551
    2    H2   HIS   1           HT2      HIS   1   9.450 -11.353   2.583
    3    H3   HIS   1           HT3      HIS   1   8.696 -10.465   1.360
    4    HA   HIS   1           HA       HIS   1   9.045  -9.782   4.204
    5    HB2  HIS   1           HB2      HIS   1   9.475  -8.261   1.622
    6    HB3  HIS   1           HB1      HIS   1   9.838  -7.660   3.236
    7    HD1  HIS   1           HD1      HIS   1  11.591  -9.483   4.559
    8    HD2  HIS   1           HD2      HIS   1  11.692  -9.192   0.413
    9    HE1  HIS   1           HE1      HIS   1  13.835 -10.392   3.874
   10    HE2  HIS   1           HE2      HIS   1  13.885 -10.178   1.364
   11    H    ALA   2           HN       ALA   2   7.341  -9.174   5.276
   12    HA   ALA   2           HA       ALA   2   5.219  -8.480   5.767
   13    HB1  ALA   2           HB1      ALA   2   6.693  -6.423   5.534
   14    HB2  ALA   2           HB2      ALA   2   4.949  -6.164   5.484
   15    HB3  ALA   2           HB3      ALA   2   5.887  -6.153   3.989
   16    H    GLU   3           HN       GLU   3   3.775  -6.569   3.851
   17    HA   GLU   3           HA       GLU   3   2.532  -8.670   2.222
   18    HB2  GLU   3           HB2      GLU   3   1.463  -6.017   3.190
   19    HB3  GLU   3           HB1      GLU   3   0.594  -7.086   2.099
   20    HG2  GLU   3           HG2      GLU   3   1.500  -7.862   4.860
   21    HG3  GLU   3           HG1      GLU   3  -0.105  -7.247   4.475
   22    H    GLY   4           HN       GLY   4   4.924  -6.670   1.685
   23    HA2  GLY   4           HA2      GLY   4   3.959  -5.291  -0.683
   24    HA3  GLY   4           HA1      GLY   4   5.593  -5.246  -0.034
   25    H    THR   5           HN       THR   5   6.377  -7.799   0.044
   26    HA   THR   5           HA       THR   5   7.059  -8.362  -2.618
   27    HB   THR   5           HB       THR   5   7.929 -10.524  -1.789
   28    HG1  THR   5           HG1      THR   5   6.706  -9.694   0.653
   29   HG21  THR   5          HG21      THR   5   8.594  -8.139  -0.062
   30   HG22  THR   5          HG22      THR   5   9.309  -8.525  -1.626
   31   HG23  THR   5          HG23      THR   5   9.595  -9.580  -0.242
   32    H    PHE   6           HN       PHE   6   4.594  -9.803  -0.499
   33    HA   PHE   6           HA       PHE   6   3.759 -11.941  -1.996
   34    HB2  PHE   6           HB2      PHE   6   2.801 -11.400   0.195
   35    HB3  PHE   6           HB1      PHE   6   1.980 -10.004  -0.497
   36    HD1  PHE   6           HD2      PHE   6   2.319 -13.637  -1.332
   37    HD2  PHE   6           HD1      PHE   6  -0.269 -10.297  -0.812
   38    HE1  PHE   6           HE2      PHE   6   0.386 -15.052  -1.891
   39    HE2  PHE   6           HE1      PHE   6  -2.206 -11.708  -1.371
   40    HZ   PHE   6           HZ       PHE   6  -1.880 -14.090  -1.906
   41    H    THR   7           HN       THR   7   2.884  -8.541  -2.452
   42    HA   THR   7           HA       THR   7   1.063  -9.015  -4.585
   43    HB   THR   7           HB       THR   7   2.532  -6.471  -3.864
   44    HG1  THR   7           HG1      THR   7  -0.014  -7.497  -3.089
   45   HG21  THR   7          HG21      THR   7   1.723  -6.040  -5.992
   46   HG22  THR   7          HG22      THR   7   0.373  -5.519  -4.984
   47   HG23  THR   7          HG23      THR   7   0.321  -7.090  -5.782
   48    H    SER   8           HN       SER   8   4.490  -8.043  -4.467
   49    HA   SER   8           HA       SER   8   4.857  -7.548  -7.186
   50    HB2  SER   8           HB2      SER   8   7.247  -7.845  -6.794
   51    HB3  SER   8           HB1      SER   8   6.514  -6.947  -5.468
   52    HG   SER   8           HG       SER   8   7.783  -9.355  -5.444
   53    H    ASP   9           HN       ASP   9   5.284 -10.647  -5.431
   54    HA   ASP   9           HA       ASP   9   6.010 -12.036  -7.834
   55    HB2  ASP   9           HB2      ASP   9   6.027 -14.056  -6.524
   56    HB3  ASP   9           HB1      ASP   9   6.772 -12.775  -5.578
   57    H    PHE  10           HN       PHE  10   3.014 -11.612  -6.004
   58    HA   PHE  10           HA       PHE  10   1.441 -13.552  -7.227
   59    HB2  PHE  10           HB2      PHE  10   0.720 -12.244  -5.266
   60    HB3  PHE  10           HB1      PHE  10   0.570 -10.813  -6.276
   61    HD1  PHE  10           HD2      PHE  10  -0.548 -14.358  -6.683
   62    HD2  PHE  10           HD1      PHE  10  -1.642 -10.246  -6.519
   63    HE1  PHE  10           HE2      PHE  10  -2.882 -14.962  -7.183
   64    HE2  PHE  10           HE1      PHE  10  -3.977 -10.846  -7.016
   65    HZ   PHE  10           HZ       PHE  10  -4.598 -13.205  -7.348
   66    H    PHE  11           HN       PHE  11   1.963 -10.168  -8.222
   67    HA   PHE  11           HA       PHE  11   0.478 -10.614 -10.678
   68    HB2  PHE  11           HB2      PHE  11   1.802  -8.191  -9.483
   69    HB3  PHE  11           HB1      PHE  11   1.214  -8.191 -11.143
   70    HD1  PHE  11           HD1      PHE  11  -1.266  -9.064 -11.405
   71    HD2  PHE  11           HD2      PHE  11   0.380  -7.437  -7.833
   72    HE1  PHE  11           HE1      PHE  11  -3.529  -8.495 -10.629
   73    HE2  PHE  11           HE2      PHE  11  -1.882  -6.868  -7.048
   74    HZ   PHE  11           HZ       PHE  11  -3.839  -7.395  -8.447
   75    HN1  NH2  12           H2       PHE  11   4.509 -10.185 -11.325
   76    HN2  NH2  12           H1       PHE  11   3.789  -9.570  -9.880
  Start of MODEL   11
    1    H1   HIS   1           HT1      HIS   1   9.996  -6.535   3.605
    2    H2   HIS   1           HT2      HIS   1   9.406  -6.925   2.068
    3    H3   HIS   1           HT3      HIS   1   9.751  -8.153   3.178
    4    HA   HIS   1           HA       HIS   1   8.014  -7.240   4.664
    5    HB2  HIS   1           HB2      HIS   1   7.443  -5.581   2.195
    6    HB3  HIS   1           HB1      HIS   1   6.380  -5.694   3.594
    7    HD1  HIS   1           HD1      HIS   1   7.899  -5.077   5.950
    8    HD2  HIS   1           HD2      HIS   1   8.908  -3.328   2.318
    9    HE1  HIS   1           HE1      HIS   1   9.221  -3.021   6.538
   10    HE2  HIS   1           HE2      HIS   1   9.893  -2.026   4.323
   11    H    ALA   2           HN       ALA   2   6.334  -8.624   4.782
   12    HA   ALA   2           HA       ALA   2   6.029 -10.689   2.901
   13    HB1  ALA   2           HB1      ALA   2   4.066 -11.354   4.226
   14    HB2  ALA   2           HB2      ALA   2   4.157  -9.827   5.103
   15    HB3  ALA   2           HB3      ALA   2   5.467 -11.001   5.238
   16    H    GLU   3           HN       GLU   3   4.107  -7.765   3.479
   17    HA   GLU   3           HA       GLU   3   2.063  -8.357   1.616
   18    HB2  GLU   3           HB2      GLU   3   3.004  -5.743   2.796
   19    HB3  GLU   3           HB1      GLU   3   1.620  -5.864   1.720
   20    HG2  GLU   3           HG2      GLU   3   0.875  -5.799   4.004
   21    HG3  GLU   3           HG1      GLU   3   0.532  -7.383   3.314
   22    H    GLY   4           HN       GLY   4   5.132  -6.622   1.323
   23    HA2  GLY   4           HA2      GLY   4   4.692  -5.678  -1.327
   24    HA3  GLY   4           HA1      GLY   4   6.240  -5.770  -0.500
   25    H    THR   5           HN       THR   5   6.375  -8.496  -0.003
   26    HA   THR   5           HA       THR   5   7.381  -9.457  -2.451
   27    HB   THR   5           HB       THR   5   7.605 -11.636  -1.258
   28    HG1  THR   5           HG1      THR   5   6.531 -11.964   0.530
   29   HG21  THR   5          HG21      THR   5   9.502 -10.341  -1.011
   30   HG22  THR   5          HG22      THR   5   9.038 -10.613   0.668
   31   HG23  THR   5          HG23      THR   5   8.650  -9.082  -0.117
   32    H    PHE   6           HN       PHE   6   4.442 -10.256  -0.629
   33    HA   PHE   6           HA       PHE   6   3.453 -12.250  -2.314
   34    HB2  PHE   6           HB2      PHE   6   2.187 -10.335  -0.390
   35    HB3  PHE   6           HB1      PHE   6   1.168 -11.343  -1.406
   36    HD1  PHE   6           HD2      PHE   6   4.416 -12.235   0.167
   37    HD2  PHE   6           HD1      PHE   6   0.198 -12.807   0.122
   38    HE1  PHE   6           HE2      PHE   6   4.654 -14.087   1.766
   39    HE2  PHE   6           HE1      PHE   6   0.431 -14.660   1.722
   40    HZ   PHE   6           HZ       PHE   6   2.660 -15.303   2.546
   41    H    THR   7           HN       THR   7   3.066  -8.726  -2.449
   42    HA   THR   7           HA       THR   7   1.202  -8.574  -4.525
   43    HB   THR   7           HB       THR   7   3.451  -6.650  -3.888
   44    HG1  THR   7           HG1      THR   7   2.216  -6.441  -2.162
   45   HG21  THR   7          HG21      THR   7   1.923  -4.977  -4.985
   46   HG22  THR   7          HG22      THR   7   0.977  -6.338  -5.587
   47   HG23  THR   7          HG23      THR   7   2.658  -6.144  -6.085
   48    H    SER   8           HN       SER   8   4.747  -8.717  -4.636
   49    HA   SER   8           HA       SER   8   5.036  -8.440  -7.420
   50    HB2  SER   8           HB2      SER   8   6.914  -8.170  -5.861
   51    HB3  SER   8           HB1      SER   8   6.836  -9.885  -5.458
   52    HG   SER   8           HG       SER   8   7.824 -10.357  -7.265
   53    H    ASP   9           HN       ASP   9   4.672 -11.333  -5.387
   54    HA   ASP   9           HA       ASP   9   5.011 -13.208  -7.488
   55    HB2  ASP   9           HB2      ASP   9   3.610 -13.522  -4.824
   56    HB3  ASP   9           HB1      ASP   9   4.044 -14.845  -5.902
   57    H    PHE  10           HN       PHE  10   2.100 -11.847  -5.953
   58    HA   PHE  10           HA       PHE  10   0.245 -13.333  -7.482
   59    HB2  PHE  10           HB2      PHE  10   0.003 -10.795  -5.880
   60    HB3  PHE  10           HB1      PHE  10  -1.365 -11.475  -6.752
   61    HD1  PHE  10           HD1      PHE  10   1.301 -13.235  -4.820
   62    HD2  PHE  10           HD2      PHE  10  -2.815 -12.186  -5.100
   63    HE1  PHE  10           HE1      PHE  10   0.804 -14.694  -2.908
   64    HE2  PHE  10           HE2      PHE  10  -3.318 -13.646  -3.186
   65    HZ   PHE  10           HZ       PHE  10  -1.508 -14.902  -2.087
   66    H    PHE  11           HN       PHE  11   1.423  -9.992  -7.843
   67    HA   PHE  11           HA       PHE  11  -0.077  -9.488 -10.210
   68    HB2  PHE  11           HB2      PHE  11   2.261  -8.067  -8.939
   69    HB3  PHE  11           HB1      PHE  11   1.530  -7.517 -10.441
   70    HD1  PHE  11           HD2      PHE  11  -0.009  -8.817  -7.288
   71    HD2  PHE  11           HD1      PHE  11   0.419  -5.560  -9.995
   72    HE1  PHE  11           HE2      PHE  11  -1.682  -7.545  -6.015
   73    HE2  PHE  11           HE1      PHE  11  -1.254  -4.282  -8.723
   74    HZ   PHE  11           HZ       PHE  11  -2.307  -5.274  -6.731
   75    HN1  NH2  12           H2       PHE  11   3.731 -10.544 -11.339
   76    HN2  NH2  12           H1       PHE  11   3.437  -9.912  -9.758
  Start of MODEL   12
    1    H1   HIS   1           HT1      HIS   1   9.301  -9.454   2.037
    2    H2   HIS   1           HT2      HIS   1  10.109  -7.976   1.871
    3    H3   HIS   1           HT3      HIS   1   8.796  -8.339   0.870
    4    HA   HIS   1           HA       HIS   1   8.755  -7.762   3.773
    5    HB2  HIS   1           HB2      HIS   1   7.289  -6.497   1.445
    6    HB3  HIS   1           HB1      HIS   1   7.253  -5.960   3.117
    7    HD1  HIS   1           HD1      HIS   1   9.842  -5.336   4.020
    8    HD2  HIS   1           HD2      HIS   1   9.004  -5.032  -0.041
    9    HE1  HIS   1           HE1      HIS   1  11.592  -3.792   3.085
   10    HE2  HIS   1           HE2      HIS   1  11.026  -3.568   0.639
   11    H    ALA   2           HN       ALA   2   6.761  -8.046   4.868
   12    HA   ALA   2           HA       ALA   2   5.387 -10.414   4.312
   13    HB1  ALA   2           HB1      ALA   2   3.933  -9.848   6.102
   14    HB2  ALA   2           HB2      ALA   2   4.312  -8.132   5.948
   15    HB3  ALA   2           HB3      ALA   2   5.540  -9.260   6.524
   16    H    GLU   3           HN       GLU   3   4.300  -7.036   3.848
   17    HA   GLU   3           HA       GLU   3   2.153  -8.023   2.104
   18    HB2  GLU   3           HB2      GLU   3   1.196  -5.766   2.291
   19    HB3  GLU   3           HB1      GLU   3   1.417  -6.513   3.865
   20    HG2  GLU   3           HG2      GLU   3   3.404  -5.189   4.251
   21    HG3  GLU   3           HG1      GLU   3   3.279  -4.487   2.641
   22    H    GLY   4           HN       GLY   4   5.033  -7.874   1.383
   23    HA2  GLY   4           HA2      GLY   4   4.805  -6.034  -0.914
   24    HA3  GLY   4           HA1      GLY   4   6.321  -6.353  -0.086
   25    H    THR   5           HN       THR   5   6.032  -9.172   0.209
   26    HA   THR   5           HA       THR   5   7.133 -10.065  -2.189
   27    HB   THR   5           HB       THR   5   5.763 -11.723  -0.059
   28    HG1  THR   5           HG1      THR   5   7.479 -11.166   1.045
   29   HG21  THR   5          HG21      THR   5   7.662 -12.507  -2.276
   30   HG22  THR   5          HG22      THR   5   5.996 -13.046  -2.061
   31   HG23  THR   5          HG23      THR   5   7.241 -13.548  -0.916
   32    H    PHE   6           HN       PHE   6   3.796 -10.395  -0.993
   33    HA   PHE   6           HA       PHE   6   2.807 -11.929  -3.130
   34    HB2  PHE   6           HB2      PHE   6   1.592 -11.578  -0.996
   35    HB3  PHE   6           HB1      PHE   6   1.318  -9.898  -1.443
   36    HD1  PHE   6           HD1      PHE   6   0.555 -13.398  -2.382
   37    HD2  PHE   6           HD2      PHE   6  -0.473  -9.292  -2.844
   38    HE1  PHE   6           HE1      PHE   6  -1.506 -14.049  -3.559
   39    HE2  PHE   6           HE2      PHE   6  -2.536  -9.936  -4.019
   40    HZ   PHE   6           HZ       PHE   6  -3.054 -12.317  -4.378
   41    H    THR   7           HN       THR   7   3.020  -8.433  -2.651
   42    HA   THR   7           HA       THR   7   1.616  -7.573  -4.886
   43    HB   THR   7           HB       THR   7   3.995  -6.259  -3.566
   44    HG1  THR   7           HG1      THR   7   2.605  -6.036  -1.987
   45   HG21  THR   7          HG21      THR   7   1.925  -4.551  -4.736
   46   HG22  THR   7          HG22      THR   7   2.799  -5.513  -5.928
   47   HG23  THR   7          HG23      THR   7   3.682  -4.437  -4.845
   48    H    SER   8           HN       SER   8   5.079  -8.292  -4.572
   49    HA   SER   8           HA       SER   8   5.570  -7.650  -7.330
   50    HB2  SER   8           HB2      SER   8   7.883  -8.624  -6.750
   51    HB3  SER   8           HB1      SER   8   7.375  -7.153  -5.923
   52    HG   SER   8           HG       SER   8   7.869  -9.653  -4.911
   53    H    ASP   9           HN       ASP   9   5.619 -10.680  -5.434
   54    HA   ASP   9           HA       ASP   9   6.160 -12.283  -7.737
   55    HB2  ASP   9           HB2      ASP   9   5.289 -13.061  -4.953
   56    HB3  ASP   9           HB1      ASP   9   5.748 -14.209  -6.207
   57    H    PHE  10           HN       PHE  10   3.238 -12.295  -5.621
   58    HA   PHE  10           HA       PHE  10   1.779 -13.622  -7.754
   59    HB2  PHE  10           HB2      PHE  10   0.798 -12.791  -5.017
   60    HB3  PHE  10           HB1      PHE  10  -0.066 -13.811  -6.158
   61    HD1  PHE  10           HD2      PHE  10   2.706 -13.632  -3.784
   62    HD2  PHE  10           HD1      PHE  10   0.559 -16.114  -6.493
   63    HE1  PHE  10           HE2      PHE  10   3.767 -15.617  -2.797
   64    HE2  PHE  10           HE1      PHE  10   1.611 -18.108  -5.508
   65    HZ   PHE  10           HZ       PHE  10   3.220 -17.860  -3.658
   66    H    PHE  11           HN       PHE  11   2.437 -11.314  -8.801
   67    HA   PHE  11           HA       PHE  11   0.009 -10.102  -9.515
   68    HB2  PHE  11           HB2      PHE  11   0.941  -9.130  -7.072
   69    HB3  PHE  11           HB1      PHE  11   1.467  -7.927  -8.238
   70    HD1  PHE  11           HD2      PHE  11  -1.639  -9.978  -8.262
   71    HD2  PHE  11           HD1      PHE  11   0.096  -6.114  -7.840
   72    HE1  PHE  11           HE2      PHE  11  -3.884  -8.975  -8.250
   73    HE2  PHE  11           HE1      PHE  11  -2.147  -5.105  -7.825
   74    HZ   PHE  11           HZ       PHE  11  -4.141  -6.536  -8.032
   75    HN1  NH2  12           H2       PHE  11   3.694  -8.619 -10.589
   76    HN2  NH2  12           H1       PHE  11   3.366  -9.038  -8.943
  Start of MODEL   13
    1    H1   HIS   1           HT1      HIS   1   9.850  -7.187   1.352
    2    H2   HIS   1           HT2      HIS   1  10.181  -8.133   2.713
    3    H3   HIS   1           HT3      HIS   1  10.600  -6.496   2.703
    4    HA   HIS   1           HA       HIS   1   8.693  -6.459   3.957
    5    HB2  HIS   1           HB2      HIS   1   7.860  -6.113   1.064
    6    HB3  HIS   1           HB1      HIS   1   6.906  -5.571   2.440
    7    HD1  HIS   1           HD1      HIS   1   7.498  -3.349   0.707
    8    HD2  HIS   1           HD2      HIS   1  10.328  -4.650   3.458
    9    HE1  HIS   1           HE1      HIS   1   9.050  -1.401   1.048
   10    HE2  HIS   1           HE2      HIS   1  10.817  -2.251   2.630
   11    H    ALA   2           HN       ALA   2   7.101  -7.626   4.896
   12    HA   ALA   2           HA       ALA   2   6.628 -10.303   4.079
   13    HB1  ALA   2           HB1      ALA   2   5.047 -10.393   5.935
   14    HB2  ALA   2           HB2      ALA   2   5.124  -8.638   6.097
   15    HB3  ALA   2           HB3      ALA   2   6.553  -9.618   6.426
   16    H    GLU   3           HN       GLU   3   4.572  -7.397   4.046
   17    HA   GLU   3           HA       GLU   3   2.443  -8.760   2.651
   18    HB2  GLU   3           HB2      GLU   3   1.944  -7.032   4.314
   19    HB3  GLU   3           HB1      GLU   3   2.803  -5.841   3.348
   20    HG2  GLU   3           HG2      GLU   3   1.161  -6.126   1.552
   21    HG3  GLU   3           HG1      GLU   3   0.298  -7.301   2.543
   22    H    GLY   4           HN       GLY   4   4.927  -6.356   1.881
   23    HA2  GLY   4           HA2      GLY   4   4.095  -5.701  -0.707
   24    HA3  GLY   4           HA1      GLY   4   5.742  -5.585  -0.114
   25    H    THR   5           HN       THR   5   6.278  -8.313   0.362
   26    HA   THR   5           HA       THR   5   7.058  -9.159  -2.195
   27    HB   THR   5           HB       THR   5   8.166  -9.919  -0.104
   28    HG1  THR   5           HG1      THR   5   7.222 -12.102  -1.679
   29   HG21  THR   5          HG21      THR   5   5.878 -10.435   1.006
   30   HG22  THR   5          HG22      THR   5   7.245 -11.495   1.348
   31   HG23  THR   5          HG23      THR   5   6.014 -11.990   0.186
   32    H    PHE   6           HN       PHE   6   4.204  -9.955  -0.270
   33    HA   PHE   6           HA       PHE   6   3.231 -12.120  -1.728
   34    HB2  PHE   6           HB2      PHE   6   2.300 -11.283   0.440
   35    HB3  PHE   6           HB1      PHE   6   1.563  -9.949  -0.440
   36    HD1  PHE   6           HD1      PHE   6   1.804 -13.637  -0.957
   37    HD2  PHE   6           HD2      PHE   6  -0.702 -10.207  -0.687
   38    HE1  PHE   6           HE1      PHE   6  -0.162 -15.042  -1.419
   39    HE2  PHE   6           HE2      PHE   6  -2.673 -11.608  -1.148
   40    HZ   PHE   6           HZ       PHE   6  -2.404 -14.029  -1.515
   41    H    THR   7           HN       THR   7   2.875  -8.646  -2.278
   42    HA   THR   7           HA       THR   7   1.106  -8.847  -4.489
   43    HB   THR   7           HB       THR   7   3.019  -6.610  -3.791
   44    HG1  THR   7           HG1      THR   7   1.662  -6.583  -2.124
   45   HG21  THR   7          HG21      THR   7   1.179  -5.274  -5.022
   46   HG22  THR   7          HG22      THR   7   0.729  -6.831  -5.720
   47   HG23  THR   7          HG23      THR   7   2.347  -6.180  -5.988
   48    H    SER   8           HN       SER   8   4.623  -8.710  -4.176
   49    HA   SER   8           HA       SER   8   5.298  -8.347  -6.863
   50    HB2  SER   8           HB2      SER   8   6.910  -8.132  -5.008
   51    HB3  SER   8           HB1      SER   8   6.840  -9.875  -4.752
   52    HG   SER   8           HG       SER   8   8.219  -8.436  -6.624
   53    H    ASP   9           HN       ASP   9   5.022 -11.422  -5.039
   54    HA   ASP   9           HA       ASP   9   5.549 -13.059  -7.279
   55    HB2  ASP   9           HB2      ASP   9   4.675 -14.921  -5.922
   56    HB3  ASP   9           HB1      ASP   9   5.820 -13.932  -5.028
   57    H    PHE  10           HN       PHE  10   2.595 -11.631  -6.035
   58    HA   PHE  10           HA       PHE  10   0.689 -13.141  -7.403
   59    HB2  PHE  10           HB2      PHE  10   0.020 -11.561  -5.696
   60    HB3  PHE  10           HB1      PHE  10   0.656 -10.214  -6.633
   61    HD1  PHE  10           HD1      PHE  10  -1.503 -13.085  -7.649
   62    HD2  PHE  10           HD2      PHE  10  -1.130  -8.869  -7.174
   63    HE1  PHE  10           HE1      PHE  10  -3.699 -12.773  -8.716
   64    HE2  PHE  10           HE2      PHE  10  -3.324  -8.552  -8.237
   65    HZ   PHE  10           HZ       PHE  10  -4.611 -10.504  -9.009
   66    H    PHE  11           HN       PHE  11   2.518 -10.292  -8.465
   67    HA   PHE  11           HA       PHE  11   1.234 -10.122 -11.011
   68    HB2  PHE  11           HB2      PHE  11   3.699  -8.859  -9.835
   69    HB3  PHE  11           HB1      PHE  11   3.296  -8.649 -11.534
   70    HD1  PHE  11           HD2      PHE  11   0.657  -8.891  -8.996
   71    HD2  PHE  11           HD1      PHE  11   3.082  -6.256 -11.305
   72    HE1  PHE  11           HE2      PHE  11  -0.828  -7.021  -8.416
   73    HE2  PHE  11           HE1      PHE  11   1.595  -4.382 -10.727
   74    HZ   PHE  11           HZ       PHE  11  -0.361  -4.764  -9.280
   75    HN1  NH2  12           H2       PHE  11   4.714 -12.267 -11.385
   76    HN2  NH2  12           H1       PHE  11   4.432 -11.299  -9.982
  Start of MODEL   14
    1    H1   HIS   1           HT1      HIS   1   9.584  -7.143   2.297
    2    H2   HIS   1           HT2      HIS   1   9.823  -8.309   3.500
    3    H3   HIS   1           HT3      HIS   1  10.086  -6.674   3.844
    4    HA   HIS   1           HA       HIS   1   8.020  -7.257   4.811
    5    HB2  HIS   1           HB2      HIS   1   7.641  -5.761   2.204
    6    HB3  HIS   1           HB1      HIS   1   6.505  -5.744   3.548
    7    HD1  HIS   1           HD1      HIS   1   7.912  -4.994   5.933
    8    HD2  HIS   1           HD2      HIS   1   9.168  -3.546   2.246
    9    HE1  HIS   1           HE1      HIS   1   9.265  -2.937   6.443
   10    HE2  HIS   1           HE2      HIS   1   9.945  -2.032   4.193
   11    H    ALA   2           HN       ALA   2   6.326  -8.619   4.917
   12    HA   ALA   2           HA       ALA   2   6.077 -10.768   3.115
   13    HB1  ALA   2           HB1      ALA   2   4.076 -11.375   4.395
   14    HB2  ALA   2           HB2      ALA   2   4.115  -9.803   5.194
   15    HB3  ALA   2           HB3      ALA   2   5.424 -10.955   5.452
   16    H    GLU   3           HN       GLU   3   4.109  -7.839   3.553
   17    HA   GLU   3           HA       GLU   3   2.197  -8.486   1.564
   18    HB2  GLU   3           HB2      GLU   3   1.515  -6.128   1.723
   19    HB3  GLU   3           HB1      GLU   3   1.693  -6.866   3.308
   20    HG2  GLU   3           HG2      GLU   3   3.884  -5.796   3.552
   21    HG3  GLU   3           HG1      GLU   3   3.683  -5.043   1.971
   22    H    GLY   4           HN       GLY   4   5.195  -6.595   1.500
   23    HA2  GLY   4           HA2      GLY   4   4.957  -5.565  -1.102
   24    HA3  GLY   4           HA1      GLY   4   6.467  -5.808  -0.238
   25    H    THR   5           HN       THR   5   6.681  -8.494   0.009
   26    HA   THR   5           HA       THR   5   7.498  -9.292  -2.573
   27    HB   THR   5           HB       THR   5   8.599 -10.165  -0.564
   28    HG1  THR   5           HG1      THR   5   8.994 -11.553  -2.164
   29   HG21  THR   5          HG21      THR   5   6.433 -10.409   0.747
   30   HG22  THR   5          HG22      THR   5   7.606 -11.712   0.923
   31   HG23  THR   5          HG23      THR   5   6.198 -11.927  -0.118
   32    H    PHE   6           HN       PHE   6   4.636 -10.087  -0.638
   33    HA   PHE   6           HA       PHE   6   3.587 -12.100  -2.284
   34    HB2  PHE   6           HB2      PHE   6   2.718 -11.683  -0.038
   35    HB3  PHE   6           HB1      PHE   6   2.126 -10.103  -0.538
   36    HD1  PHE   6           HD1      PHE   6   1.890 -13.493  -2.089
   37    HD2  PHE   6           HD2      PHE   6  -0.170 -10.114  -0.521
   38    HE1  PHE   6           HE1      PHE   6  -0.256 -14.501  -2.744
   39    HE2  PHE   6           HE2      PHE   6  -2.319 -11.119  -1.171
   40    HZ   PHE   6           HZ       PHE   6  -2.364 -13.315  -2.284
   41    H    THR   7           HN       THR   7   3.210  -8.578  -2.377
   42    HA   THR   7           HA       THR   7   1.278  -8.427  -4.403
   43    HB   THR   7           HB       THR   7   3.479  -6.455  -3.750
   44    HG1  THR   7           HG1      THR   7   2.278  -6.352  -1.988
   45   HG21  THR   7          HG21      THR   7   1.017  -6.247  -5.466
   46   HG22  THR   7          HG22      THR   7   2.678  -5.805  -5.861
   47   HG23  THR   7          HG23      THR   7   1.751  -4.825  -4.725
   48    H    SER   8           HN       SER   8   4.826  -8.407  -4.583
   49    HA   SER   8           HA       SER   8   5.045  -8.057  -7.364
   50    HB2  SER   8           HB2      SER   8   6.952  -9.448  -5.466
   51    HB3  SER   8           HB1      SER   8   7.348  -8.910  -7.098
   52    HG   SER   8           HG       SER   8   7.028  -7.443  -4.768
   53    H    ASP   9           HN       ASP   9   5.046 -11.033  -5.400
   54    HA   ASP   9           HA       ASP   9   5.325 -12.814  -7.584
   55    HB2  ASP   9           HB2      ASP   9   5.811 -13.393  -5.205
   56    HB3  ASP   9           HB1      ASP   9   4.085 -13.360  -4.875
   57    H    PHE  10           HN       PHE  10   2.458 -11.924  -5.647
   58    HA   PHE  10           HA       PHE  10   0.630 -13.306  -7.343
   59    HB2  PHE  10           HB2      PHE  10   0.209 -12.826  -4.932
   60    HB3  PHE  10           HB1      PHE  10   0.060 -11.118  -5.326
   61    HD1  PHE  10           HD1      PHE  10  -1.286 -14.171  -6.999
   62    HD2  PHE  10           HD2      PHE  10  -2.133 -10.508  -5.002
   63    HE1  PHE  10           HE1      PHE  10  -3.685 -14.487  -7.443
   64    HE2  PHE  10           HE2      PHE  10  -4.533 -10.819  -5.442
   65    HZ   PHE  10           HZ       PHE  10  -5.312 -12.810  -6.663
   66    H    PHE  11           HN       PHE  11   2.105 -11.881  -9.070
   67    HA   PHE  11           HA       PHE  11   0.175 -10.323 -10.465
   68    HB2  PHE  11           HB2      PHE  11   1.039  -8.697  -8.715
   69    HB3  PHE  11           HB1      PHE  11   2.595  -8.783  -9.508
   70    HD1  PHE  11           HD2      PHE  11  -0.893  -8.508 -10.812
   71    HD2  PHE  11           HD1      PHE  11   3.011  -6.824 -10.616
   72    HE1  PHE  11           HE2      PHE  11  -1.583  -6.736 -12.372
   73    HE2  PHE  11           HE1      PHE  11   2.327  -5.048 -12.175
   74    HZ   PHE  11           HZ       PHE  11   0.028  -5.003 -13.056
   75    HN1  NH2  12           H2       PHE  11   4.020 -10.602 -11.869
   76    HN2  NH2  12           H1       PHE  11   3.683  -9.959 -10.298
  Start of MODEL   15
    1    H1   HIS   1           HT1      HIS   1   9.514  -8.383   3.685
    2    H2   HIS   1           HT2      HIS   1   9.702  -6.982   4.613
    3    H3   HIS   1           HT3      HIS   1   9.070  -6.880   3.047
    4    HA   HIS   1           HA       HIS   1   7.798  -8.115   5.419
    5    HB2  HIS   1           HB2      HIS   1   7.074  -5.741   3.684
    6    HB3  HIS   1           HB1      HIS   1   6.061  -6.382   4.973
    7    HD1  HIS   1           HD1      HIS   1   7.702  -6.586   7.353
    8    HD2  HIS   1           HD2      HIS   1   8.376  -3.563   4.581
    9    HE1  HIS   1           HE1      HIS   1   8.932  -4.786   8.606
   10    HE2  HIS   1           HE2      HIS   1   9.325  -2.964   6.912
   11    H    ALA   2           HN       ALA   2   6.050  -9.414   5.116
   12    HA   ALA   2           HA       ALA   2   5.810 -10.891   2.754
   13    HB1  ALA   2           HB1      ALA   2   3.835 -11.890   3.760
   14    HB2  ALA   2           HB2      ALA   2   3.778 -10.601   4.962
   15    HB3  ALA   2           HB3      ALA   2   5.130 -11.734   4.947
   16    H    GLU   3           HN       GLU   3   3.915  -8.143   3.937
   17    HA   GLU   3           HA       GLU   3   1.832  -8.192   2.100
   18    HB2  GLU   3           HB2      GLU   3   3.159  -5.772   3.331
   19    HB3  GLU   3           HB1      GLU   3   1.581  -5.780   2.557
   20    HG2  GLU   3           HG2      GLU   3   2.298  -7.382   5.005
   21    HG3  GLU   3           HG1      GLU   3   1.488  -5.821   5.027
   22    H    GLY   4           HN       GLY   4   5.046  -6.716   1.773
   23    HA2  GLY   4           HA2      GLY   4   4.471  -5.562  -0.793
   24    HA3  GLY   4           HA1      GLY   4   6.044  -5.662  -0.020
   25    H    THR   5           HN       THR   5   6.440  -8.323   0.276
   26    HA   THR   5           HA       THR   5   7.278  -9.108  -2.287
   27    HB   THR   5           HB       THR   5   7.824 -11.291  -1.244
   28    HG1  THR   5           HG1      THR   5   6.825 -10.184   1.175
   29   HG21  THR   5          HG21      THR   5   9.057  -8.913  -0.885
   30   HG22  THR   5          HG22      THR   5   9.687 -10.447  -0.286
   31   HG23  THR   5          HG23      THR   5   8.776  -9.388   0.791
   32    H    PHE   6           HN       PHE   6   4.502 -10.157  -0.334
   33    HA   PHE   6           HA       PHE   6   3.607 -12.260  -1.923
   34    HB2  PHE   6           HB2      PHE   6   2.735 -11.558   0.354
   35    HB3  PHE   6           HB1      PHE   6   1.803 -10.315  -0.470
   36    HD1  PHE   6           HD1      PHE   6   2.445 -13.885  -1.337
   37    HD2  PHE   6           HD2      PHE   6  -0.418 -10.909  -0.309
   38    HE1  PHE   6           HE1      PHE   6   0.634 -15.514  -1.682
   39    HE2  PHE   6           HE2      PHE   6  -2.234 -12.532  -0.653
   40    HZ   PHE   6           HZ       PHE   6  -1.709 -14.838  -1.338
   41    H    THR   7           HN       THR   7   2.988  -8.791  -2.175
   42    HA   THR   7           HA       THR   7   1.153  -8.906  -4.328
   43    HB   THR   7           HB       THR   7   2.994  -6.644  -3.517
   44    HG1  THR   7           HG1      THR   7   1.709  -6.774  -1.809
   45   HG21  THR   7          HG21      THR   7   2.198  -5.591  -5.321
   46   HG22  THR   7          HG22      THR   7   0.601  -5.641  -4.574
   47   HG23  THR   7          HG23      THR   7   1.097  -6.922  -5.680
   48    H    SER   8           HN       SER   8   4.672  -8.606  -4.158
   49    HA   SER   8           HA       SER   8   5.233  -7.963  -6.800
   50    HB2  SER   8           HB2      SER   8   6.860  -9.680  -4.911
   51    HB3  SER   8           HB1      SER   8   7.466  -8.942  -6.392
   52    HG   SER   8           HG       SER   8   7.671  -7.833  -4.176
   53    H    ASP   9           HN       ASP   9   5.046 -11.230  -5.344
   54    HA   ASP   9           HA       ASP   9   5.504 -12.576  -7.789
   55    HB2  ASP   9           HB2      ASP   9   4.755 -14.609  -6.613
   56    HB3  ASP   9           HB1      ASP   9   5.939 -13.695  -5.692
   57    H    PHE  10           HN       PHE  10   2.566 -11.420  -6.234
   58    HA   PHE  10           HA       PHE  10   0.627 -12.827  -7.631
   59    HB2  PHE  10           HB2      PHE  10   0.755 -10.230  -6.245
   60    HB3  PHE  10           HB1      PHE  10  -0.501 -10.342  -7.468
   61    HD1  PHE  10           HD2      PHE  10   0.707 -13.101  -5.311
   62    HD2  PHE  10           HD1      PHE  10  -2.408 -10.322  -6.124
   63    HE1  PHE  10           HE2      PHE  10  -0.747 -14.271  -3.712
   64    HE2  PHE  10           HE1      PHE  10  -3.869 -11.485  -4.524
   65    HZ   PHE  10           HZ       PHE  10  -3.039 -13.463  -3.315
   66    H    PHE  11           HN       PHE  11   2.283  -9.834  -8.574
   67    HA   PHE  11           HA       PHE  11   0.945  -9.766 -11.138
   68    HB2  PHE  11           HB2      PHE  11   3.107  -8.026  -9.937
   69    HB3  PHE  11           HB1      PHE  11   2.433  -7.774 -11.542
   70    HD1  PHE  11           HD1      PHE  11   0.953  -8.491  -8.174
   71    HD2  PHE  11           HD2      PHE  11   1.044  -5.964 -11.597
   72    HE1  PHE  11           HE1      PHE  11  -0.852  -7.132  -7.211
   73    HE2  PHE  11           HE2      PHE  11  -0.763  -4.597 -10.637
   74    HZ   PHE  11           HZ       PHE  11  -1.714  -5.181  -8.441
   75    HN1  NH2  12           H2       PHE  11   4.875 -10.914 -11.490
   76    HN2  NH2  12           H1       PHE  11   4.338 -10.069 -10.082
  Start of MODEL   16
    1    H1   HIS   1           HT1      HIS   1  10.479  -9.271   2.454
    2    H2   HIS   1           HT2      HIS   1   9.168  -9.547   1.419
    3    H3   HIS   1           HT3      HIS   1   9.546 -10.672   2.624
    4    HA   HIS   1           HA       HIS   1   8.879  -9.264   4.342
    5    HB2  HIS   1           HB2      HIS   1   8.076  -6.932   3.824
    6    HB3  HIS   1           HB1      HIS   1   9.801  -7.195   3.656
    7    HD1  HIS   1           HD1      HIS   1  10.498  -7.733   0.984
    8    HD2  HIS   1           HD2      HIS   1   7.003  -5.620   1.741
    9    HE1  HIS   1           HE1      HIS   1   9.950  -6.551  -1.164
   10    HE2  HIS   1           HE2      HIS   1   7.907  -5.175  -0.640
   11    H    ALA   2           HN       ALA   2   6.778  -8.862   5.027
   12    HA   ALA   2           HA       ALA   2   4.819 -10.429   3.691
   13    HB1  ALA   2           HB1      ALA   2   3.357  -9.859   5.522
   14    HB2  ALA   2           HB2      ALA   2   4.438  -8.558   6.019
   15    HB3  ALA   2           HB3      ALA   2   4.965 -10.237   6.138
   16    H    GLU   3           HN       GLU   3   3.084  -9.899   2.523
   17    HA   GLU   3           HA       GLU   3   1.552  -8.731   1.331
   18    HB2  GLU   3           HB2      GLU   3   1.188  -7.364   3.331
   19    HB3  GLU   3           HB1      GLU   3   2.524  -6.321   2.871
   20    HG2  GLU   3           HG2      GLU   3   0.364  -5.322   2.348
   21    HG3  GLU   3           HG1      GLU   3   1.326  -5.597   0.897
   22    H    GLY   4           HN       GLY   4   4.516  -6.756   1.633
   23    HA2  GLY   4           HA2      GLY   4   4.376  -5.611  -0.924
   24    HA3  GLY   4           HA1      GLY   4   5.837  -5.774   0.035
   25    H    THR   5           HN       THR   5   6.132  -8.515   0.180
   26    HA   THR   5           HA       THR   5   7.172  -9.088  -2.420
   27    HB   THR   5           HB       THR   5   6.938 -10.904  -0.011
   28    HG1  THR   5           HG1      THR   5   9.109  -9.330  -0.993
   29   HG21  THR   5          HG21      THR   5   7.212 -12.264  -1.966
   30   HG22  THR   5          HG22      THR   5   8.775 -12.173  -1.156
   31   HG23  THR   5          HG23      THR   5   8.470 -11.200  -2.595
   32    H    PHE   6           HN       PHE   6   4.420 -10.254  -0.536
   33    HA   PHE   6           HA       PHE   6   3.571 -12.333  -2.174
   34    HB2  PHE   6           HB2      PHE   6   2.029 -10.410  -0.435
   35    HB3  PHE   6           HB1      PHE   6   1.242 -11.722  -1.300
   36    HD1  PHE   6           HD1      PHE   6   4.229 -11.271   0.920
   37    HD2  PHE   6           HD2      PHE   6   0.817 -13.609  -0.086
   38    HE1  PHE   6           HE1      PHE   6   4.741 -12.805   2.769
   39    HE2  PHE   6           HE2      PHE   6   1.324 -15.146   1.766
   40    HZ   PHE   6           HZ       PHE   6   3.287 -14.745   3.196
   41    H    THR   7           HN       THR   7   2.927  -8.861  -2.400
   42    HA   THR   7           HA       THR   7   1.147  -9.001  -4.603
   43    HB   THR   7           HB       THR   7   2.877  -6.696  -3.680
   44    HG1  THR   7           HG1      THR   7   0.161  -7.365  -3.098
   45   HG21  THR   7          HG21      THR   7   0.481  -6.768  -5.521
   46   HG22  THR   7          HG22      THR   7   2.128  -6.298  -5.941
   47   HG23  THR   7          HG23      THR   7   1.178  -5.295  -4.845
   48    H    SER   8           HN       SER   8   4.641  -8.429  -4.348
   49    HA   SER   8           HA       SER   8   5.169  -7.830  -7.018
   50    HB2  SER   8           HB2      SER   8   6.946  -9.234  -5.010
   51    HB3  SER   8           HB1      SER   8   7.496  -8.523  -6.527
   52    HG   SER   8           HG       SER   8   7.226  -6.553  -5.726
   53    H    ASP   9           HN       ASP   9   5.107 -11.002  -5.403
   54    HA   ASP   9           HA       ASP   9   5.929 -12.472  -7.686
   55    HB2  ASP   9           HB2      ASP   9   4.548 -13.303  -5.136
   56    HB3  ASP   9           HB1      ASP   9   5.014 -14.451  -6.387
   57    H    PHE  10           HN       PHE  10   2.697 -11.946  -6.253
   58    HA   PHE  10           HA       PHE  10   1.360 -13.442  -8.282
   59    HB2  PHE  10           HB2      PHE  10   0.399 -11.592  -6.114
   60    HB3  PHE  10           HB1      PHE  10  -0.710 -12.285  -7.291
   61    HD1  PHE  10           HD1      PHE  10   2.195 -13.724  -5.420
   62    HD2  PHE  10           HD2      PHE  10  -1.973 -13.900  -6.269
   63    HE1  PHE  10           HE1      PHE  10   2.007 -15.761  -4.058
   64    HE2  PHE  10           HE2      PHE  10  -2.166 -15.938  -4.906
   65    HZ   PHE  10           HZ       PHE  10  -0.175 -16.870  -3.798
   66    H    PHE  11           HN       PHE  11   1.435  -9.940  -7.601
   67    HA   PHE  11           HA       PHE  11   0.135  -9.314 -10.084
   68    HB2  PHE  11           HB2      PHE  11   1.467  -7.534  -8.033
   69    HB3  PHE  11           HB1      PHE  11   0.611  -6.938  -9.447
   70    HD1  PHE  11           HD1      PHE  11  -0.018  -9.341  -6.640
   71    HD2  PHE  11           HD2      PHE  11  -1.520  -6.201  -9.091
   72    HE1  PHE  11           HE1      PHE  11  -2.129  -9.376  -5.383
   73    HE2  PHE  11           HE2      PHE  11  -3.634  -6.230  -7.834
   74    HZ   PHE  11           HZ       PHE  11  -3.941  -7.817  -5.977
   75    HN1  NH2  12           H2       PHE  11   4.170  -8.604 -10.365
   76    HN2  NH2  12           H1       PHE  11   3.422  -8.781  -8.818
  Start of MODEL   17
    1    H1   HIS   1           HT1      HIS   1   9.843  -7.526   0.477
    2    H2   HIS   1           HT2      HIS   1   8.476  -6.536   0.590
    3    H3   HIS   1           HT3      HIS   1   8.301  -8.185   0.258
    4    HA   HIS   1           HA       HIS   1   9.210  -8.737   2.438
    5    HB2  HIS   1           HB2      HIS   1   9.156  -5.727   2.774
    6    HB3  HIS   1           HB1      HIS   1   9.452  -6.874   4.076
    7    HD1  HIS   1           HD1      HIS   1  11.580  -8.631   3.282
    8    HD2  HIS   1           HD2      HIS   1  11.483  -4.724   1.871
    9    HE1  HIS   1           HE1      HIS   1  13.937  -8.112   2.577
   10    HE2  HIS   1           HE2      HIS   1  13.835  -5.774   1.645
   11    H    ALA   2           HN       ALA   2   7.695  -9.386   3.889
   12    HA   ALA   2           HA       ALA   2   5.601  -9.853   4.652
   13    HB1  ALA   2           HB1      ALA   2   5.379  -6.846   4.724
   14    HB2  ALA   2           HB2      ALA   2   6.216  -7.827   5.926
   15    HB3  ALA   2           HB3      ALA   2   4.475  -7.998   5.707
   16    H    GLU   3           HN       GLU   3   3.540  -7.418   3.974
   17    HA   GLU   3           HA       GLU   3   2.011  -8.834   2.121
   18    HB2  GLU   3           HB2      GLU   3   1.258  -6.949   3.648
   19    HB3  GLU   3           HB1      GLU   3   1.959  -5.834   2.486
   20    HG2  GLU   3           HG2      GLU   3  -0.233  -7.806   1.872
   21    HG3  GLU   3           HG1      GLU   3  -0.482  -6.105   2.256
   22    H    GLY   4           HN       GLY   4   4.378  -6.237   1.657
   23    HA2  GLY   4           HA2      GLY   4   4.056  -5.685  -1.031
   24    HA3  GLY   4           HA1      GLY   4   5.596  -5.617  -0.188
   25    H    THR   5           HN       THR   5   5.871  -8.360   0.449
   26    HA   THR   5           HA       THR   5   7.106  -9.365  -1.843
   27    HB   THR   5           HB       THR   5   6.032 -10.959   0.500
   28    HG1  THR   5           HG1      THR   5   7.853 -10.426   1.509
   29   HG21  THR   5          HG21      THR   5   7.964 -11.643  -1.706
   30   HG22  THR   5          HG22      THR   5   6.515 -12.516  -1.208
   31   HG23  THR   5          HG23      THR   5   7.941 -12.511  -0.171
   32    H    PHE   6           HN       PHE   6   3.902 -10.129  -0.489
   33    HA   PHE   6           HA       PHE   6   3.157 -12.034  -2.422
   34    HB2  PHE   6           HB2      PHE   6   1.977 -11.798  -0.284
   35    HB3  PHE   6           HB1      PHE   6   1.399 -10.207  -0.767
   36    HD1  PHE   6           HD2      PHE   6   1.529 -13.486  -2.549
   37    HD2  PHE   6           HD1      PHE   6  -0.874 -10.296  -1.075
   38    HE1  PHE   6           HE2      PHE   6  -0.459 -14.519  -3.564
   39    HE2  PHE   6           HE1      PHE   6  -2.867 -11.326  -2.087
   40    HZ   PHE   6           HZ       PHE   6  -2.660 -13.439  -3.334
   41    H    THR   7           HN       THR   7   2.796  -8.514  -2.309
   42    HA   THR   7           HA       THR   7   1.082  -8.086  -4.431
   43    HB   THR   7           HB       THR   7   3.498  -6.407  -3.726
   44    HG1  THR   7           HG1      THR   7   0.808  -6.335  -2.772
   45   HG21  THR   7          HG21      THR   7   2.723  -5.620  -5.803
   46   HG22  THR   7          HG22      THR   7   1.959  -4.563  -4.616
   47   HG23  THR   7          HG23      THR   7   1.032  -5.865  -5.362
   48    H    SER   8           HN       SER   8   4.631  -8.302  -4.544
   49    HA   SER   8           HA       SER   8   4.776  -8.174  -7.389
   50    HB2  SER   8           HB2      SER   8   6.660  -7.488  -5.966
   51    HB3  SER   8           HB1      SER   8   6.831  -9.144  -5.386
   52    HG   SER   8           HG       SER   8   8.219  -9.155  -7.008
   53    H    ASP   9           HN       ASP   9   4.549 -10.778  -5.045
   54    HA   ASP   9           HA       ASP   9   5.370 -12.957  -6.520
   55    HB2  ASP   9           HB2      ASP   9   4.805 -13.111  -4.157
   56    HB3  ASP   9           HB1      ASP   9   3.110 -12.803  -4.515
   57    H    PHE  10           HN       PHE  10   1.994 -11.733  -6.315
   58    HA   PHE  10           HA       PHE  10   1.138 -13.539  -8.361
   59    HB2  PHE  10           HB2      PHE  10  -1.034 -12.341  -8.245
   60    HB3  PHE  10           HB1      PHE  10  -0.471 -12.946  -6.697
   61    HD1  PHE  10           HD2      PHE  10  -0.357  -9.820  -8.745
   62    HD2  PHE  10           HD1      PHE  10  -0.641 -11.576  -4.880
   63    HE1  PHE  10           HE2      PHE  10  -0.699  -7.594  -7.759
   64    HE2  PHE  10           HE1      PHE  10  -0.992  -9.353  -3.891
   65    HZ   PHE  10           HZ       PHE  10  -1.018  -7.357  -5.331
   66    H    PHE  11           HN       PHE  11   2.208 -10.193  -8.345
   67    HA   PHE  11           HA       PHE  11   1.260  -9.464 -10.896
   68    HB2  PHE  11           HB2      PHE  11   3.456  -8.459  -9.124
   69    HB3  PHE  11           HB1      PHE  11   3.363  -7.883 -10.783
   70    HD1  PHE  11           HD2      PHE  11   0.248  -7.989 -10.858
   71    HD2  PHE  11           HD1      PHE  11   3.069  -6.314  -8.144
   72    HE1  PHE  11           HE2      PHE  11  -1.405  -6.296 -10.189
   73    HE2  PHE  11           HE1      PHE  11   1.420  -4.616  -7.476
   74    HZ   PHE  11           HZ       PHE  11  -0.820  -4.606  -8.497
   75    HN1  NH2  12           H2       PHE  11   4.926 -11.215 -11.501
   76    HN2  NH2  12           H1       PHE  11   4.492 -10.622  -9.938
  Start of MODEL   18
    1    H1   HIS   1           HT1      HIS   1   7.959  -7.943   0.471
    2    H2   HIS   1           HT2      HIS   1   9.507  -8.608   0.359
    3    H3   HIS   1           HT3      HIS   1   9.318  -6.962   0.692
    4    HA   HIS   1           HA       HIS   1   9.332  -9.188   2.474
    5    HB2  HIS   1           HB2      HIS   1   9.362  -6.183   2.840
    6    HB3  HIS   1           HB1      HIS   1   9.672  -7.345   4.124
    7    HD1  HIS   1           HD1      HIS   1  11.926  -5.599   3.878
    8    HD2  HIS   1           HD2      HIS   1  11.494  -8.784   1.243
    9    HE1  HIS   1           HE1      HIS   1  14.225  -6.026   2.954
   10    HE2  HIS   1           HE2      HIS   1  13.927  -7.913   1.312
   11    H    ALA   2           HN       ALA   2   7.936  -9.746   4.088
   12    HA   ALA   2           HA       ALA   2   5.921 -10.155   5.050
   13    HB1  ALA   2           HB1      ALA   2   5.517  -7.181   4.779
   14    HB2  ALA   2           HB2      ALA   2   6.534  -7.936   6.005
   15    HB3  ALA   2           HB3      ALA   2   4.800  -8.257   5.979
   16    H    GLU   3           HN       GLU   3   3.667  -8.000   4.291
   17    HA   GLU   3           HA       GLU   3   2.301  -9.706   2.487
   18    HB2  GLU   3           HB2      GLU   3   1.129  -8.276   4.108
   19    HB3  GLU   3           HB1      GLU   3   1.702  -6.844   3.264
   20    HG2  GLU   3           HG2      GLU   3   0.433  -7.490   1.286
   21    HG3  GLU   3           HG1      GLU   3  -0.125  -8.943   2.112
   22    H    GLY   4           HN       GLY   4   4.209  -6.777   2.085
   23    HA2  GLY   4           HA2      GLY   4   3.511  -5.995  -0.471
   24    HA3  GLY   4           HA1      GLY   4   5.108  -5.788   0.227
   25    H    THR   5           HN       THR   5   5.916  -8.478   0.440
   26    HA   THR   5           HA       THR   5   6.898  -8.940  -2.142
   27    HB   THR   5           HB       THR   5   8.018  -9.834  -0.142
   28    HG1  THR   5           HG1      THR   5   8.758 -10.932  -1.832
   29   HG21  THR   5          HG21      THR   5   7.034 -11.172   1.349
   30   HG22  THR   5          HG22      THR   5   6.498 -12.284   0.090
   31   HG23  THR   5          HG23      THR   5   5.517 -10.880   0.502
   32    H    PHE   6           HN       PHE   6   4.078 -10.326  -0.502
   33    HA   PHE   6           HA       PHE   6   3.471 -12.335  -2.355
   34    HB2  PHE   6           HB2      PHE   6   2.373 -12.218  -0.180
   35    HB3  PHE   6           HB1      PHE   6   1.603 -10.699  -0.623
   36    HD1  PHE   6           HD2      PHE   6   1.967 -13.950  -2.425
   37    HD2  PHE   6           HD1      PHE   6  -0.663 -11.030  -0.788
   38    HE1  PHE   6           HE2      PHE   6   0.040 -15.188  -3.322
   39    HE2  PHE   6           HE1      PHE   6  -2.594 -12.265  -1.681
   40    HZ   PHE   6           HZ       PHE   6  -2.244 -14.345  -2.951
   41    H    THR   7           HN       THR   7   2.568  -8.909  -2.276
   42    HA   THR   7           HA       THR   7   0.801  -8.903  -4.452
   43    HB   THR   7           HB       THR   7   2.617  -6.664  -3.532
   44    HG1  THR   7           HG1      THR   7  -0.040  -7.388  -2.776
   45   HG21  THR   7          HG21      THR   7   0.733  -5.249  -4.495
   46   HG22  THR   7          HG22      THR   7   0.184  -6.714  -5.308
   47   HG23  THR   7          HG23      THR   7   1.782  -6.056  -5.661
   48    H    SER   8           HN       SER   8   4.299  -8.257  -4.334
   49    HA   SER   8           HA       SER   8   4.605  -7.780  -7.106
   50    HB2  SER   8           HB2      SER   8   6.261  -7.024  -5.457
   51    HB3  SER   8           HB1      SER   8   6.661  -8.700  -5.080
   52    HG   SER   8           HG       SER   8   7.946  -8.695  -6.730
   53    H    ASP   9           HN       ASP   9   5.045 -10.694  -5.122
   54    HA   ASP   9           HA       ASP   9   6.017 -12.373  -7.161
   55    HB2  ASP   9           HB2      ASP   9   4.477 -13.077  -4.651
   56    HB3  ASP   9           HB1      ASP   9   5.318 -14.238  -5.669
   57    H    PHE  10           HN       PHE  10   2.711 -11.871  -5.939
   58    HA   PHE  10           HA       PHE  10   1.449 -13.726  -7.645
   59    HB2  PHE  10           HB2      PHE  10   0.377 -12.847  -5.620
   60    HB3  PHE  10           HB1      PHE  10   0.315 -11.242  -6.338
   61    HD1  PHE  10           HD2      PHE  10  -0.580 -14.650  -7.587
   62    HD2  PHE  10           HD1      PHE  10  -1.848 -10.661  -6.814
   63    HE1  PHE  10           HE2      PHE  10  -2.785 -15.169  -8.545
   64    HE2  PHE  10           HE1      PHE  10  -4.056 -11.175  -7.768
   65    HZ   PHE  10           HZ       PHE  10  -4.527 -13.430  -8.636
   66    H    PHE  11           HN       PHE  11   1.963 -10.225  -7.950
   67    HA   PHE  11           HA       PHE  11   0.604  -9.909 -10.409
   68    HB2  PHE  11           HB2      PHE  11   1.234  -8.063  -8.824
   69    HB3  PHE  11           HB1      PHE  11   2.890  -8.227  -9.359
   70    HD1  PHE  11           HD1      PHE  11  -0.345  -8.182 -11.221
   71    HD2  PHE  11           HD2      PHE  11   3.463  -6.385 -10.596
   72    HE1  PHE  11           HE1      PHE  11  -0.779  -6.625 -13.075
   73    HE2  PHE  11           HE2      PHE  11   3.034  -4.825 -12.449
   74    HZ   PHE  11           HZ       PHE  11   0.911  -4.944 -13.691
   75    HN1  NH2  12           H2       PHE  11   4.553 -10.214 -11.462
   76    HN2  NH2  12           H1       PHE  11   4.067  -9.378 -10.027
  Start of MODEL   19
    1    H1   HIS   1           HT1      HIS   1   8.518  -8.915   0.235
    2    H2   HIS   1           HT2      HIS   1  10.011  -8.136   0.087
    3    H3   HIS   1           HT3      HIS   1   8.582  -7.233   0.067
    4    HA   HIS   1           HA       HIS   1   9.511  -8.832   2.382
    5    HB2  HIS   1           HB2      HIS   1  10.959  -6.843   1.684
    6    HB3  HIS   1           HB1      HIS   1   9.577  -5.839   2.098
    7    HD1  HIS   1           HD1      HIS   1   8.768  -6.056   4.684
    8    HD2  HIS   1           HD2      HIS   1  12.591  -7.404   3.783
    9    HE1  HIS   1           HE1      HIS   1   9.966  -6.196   6.890
   10    HE2  HIS   1           HE2      HIS   1  12.252  -7.093   6.329
   11    H    ALA   2           HN       ALA   2   8.288  -8.633   4.217
   12    HA   ALA   2           HA       ALA   2   6.341  -8.613   5.393
   13    HB1  ALA   2           HB1      ALA   2   6.028  -5.911   4.088
   14    HB2  ALA   2           HB2      ALA   2   7.011  -6.245   5.514
   15    HB3  ALA   2           HB3      ALA   2   5.262  -6.453   5.582
   16    H    GLU   3           HN       GLU   3   4.008  -6.863   4.189
   17    HA   GLU   3           HA       GLU   3   2.541  -9.030   3.103
   18    HB2  GLU   3           HB2      GLU   3   1.458  -7.186   4.304
   19    HB3  GLU   3           HB1      GLU   3   1.952  -6.063   3.045
   20    HG2  GLU   3           HG2      GLU   3   0.548  -7.204   1.435
   21    HG3  GLU   3           HG1      GLU   3   0.094  -8.397   2.650
   22    H    GLY   4           HN       GLY   4   4.283  -6.320   1.688
   23    HA2  GLY   4           HA2      GLY   4   3.384  -6.455  -0.942
   24    HA3  GLY   4           HA1      GLY   4   4.961  -5.868  -0.447
   25    H    THR   5           HN       THR   5   5.563  -8.627   0.725
   26    HA   THR   5           HA       THR   5   7.113  -9.644  -1.289
   27    HB   THR   5           HB       THR   5   5.763 -11.293   0.863
   28    HG1  THR   5           HG1      THR   5   7.143 -10.379   2.172
   29   HG21  THR   5          HG21      THR   5   7.816 -12.726   0.601
   30   HG22  THR   5          HG22      THR   5   8.177 -11.822  -0.869
   31   HG23  THR   5          HG23      THR   5   6.698 -12.777  -0.763
   32    H    PHE   6           HN       PHE   6   3.914 -11.010  -0.398
   33    HA   PHE   6           HA       PHE   6   3.796 -12.724  -2.648
   34    HB2  PHE   6           HB2      PHE   6   2.446 -13.098  -0.614
   35    HB3  PHE   6           HB1      PHE   6   1.505 -11.656  -0.983
   36    HD1  PHE   6           HD2      PHE   6   2.669 -14.575  -3.006
   37    HD2  PHE   6           HD1      PHE   6  -0.612 -12.211  -1.675
   38    HE1  PHE   6           HE2      PHE   6   1.142 -15.928  -4.379
   39    HE2  PHE   6           HE1      PHE   6  -2.145 -13.563  -3.045
   40    HZ   PHE   6           HZ       PHE   6  -1.267 -15.423  -4.400
   41    H    THR   7           HN       THR   7   2.683  -9.437  -2.061
   42    HA   THR   7           HA       THR   7   1.028  -9.018  -4.241
   43    HB   THR   7           HB       THR   7   2.980  -7.067  -2.998
   44    HG1  THR   7           HG1      THR   7   1.609  -7.483  -1.395
   45   HG21  THR   7          HG21      THR   7   2.305  -6.094  -5.042
   46   HG22  THR   7          HG22      THR   7   1.245  -5.384  -3.824
   47   HG23  THR   7          HG23      THR   7   0.649  -6.675  -4.866
   48    H    SER   8           HN       SER   8   4.553  -8.556  -4.046
   49    HA   SER   8           HA       SER   8   4.915  -7.785  -6.741
   50    HB2  SER   8           HB2      SER   8   6.592  -7.316  -5.016
   51    HB3  SER   8           HB1      SER   8   6.877  -9.042  -4.804
   52    HG   SER   8           HG       SER   8   8.235  -8.914  -6.384
   53    H    ASP   9           HN       ASP   9   5.130 -10.916  -5.098
   54    HA   ASP   9           HA       ASP   9   6.056 -12.443  -7.259
   55    HB2  ASP   9           HB2      ASP   9   6.069 -13.248  -4.939
   56    HB3  ASP   9           HB1      ASP   9   4.310 -13.295  -4.938
   57    H    PHE  10           HN       PHE  10   2.742 -11.717  -6.195
   58    HA   PHE  10           HA       PHE  10   1.427 -13.331  -8.096
   59    HB2  PHE  10           HB2      PHE  10   0.381 -12.397  -6.022
   60    HB3  PHE  10           HB1      PHE  10   0.362 -10.816  -6.793
   61    HD1  PHE  10           HD1      PHE  10  -0.543 -14.261  -7.922
   62    HD2  PHE  10           HD2      PHE  10  -1.774 -10.220  -7.389
   63    HE1  PHE  10           HE1      PHE  10  -2.722 -14.796  -8.928
   64    HE2  PHE  10           HE2      PHE  10  -3.957 -10.751  -8.393
   65    HZ   PHE  10           HZ       PHE  10  -4.433 -13.041  -9.163
   66    H    PHE  11           HN       PHE  11   2.405  -9.923  -8.162
   67    HA   PHE  11           HA       PHE  11   1.167  -9.275 -10.616
   68    HB2  PHE  11           HB2      PHE  11   3.439  -8.030  -9.080
   69    HB3  PHE  11           HB1      PHE  11   2.927  -7.394 -10.639
   70    HD1  PHE  11           HD2      PHE  11   0.632  -8.802  -8.104
   71    HD2  PHE  11           HD1      PHE  11   2.195  -5.269  -9.893
   72    HE1  PHE  11           HE2      PHE  11  -1.109  -7.475  -6.991
   73    HE2  PHE  11           HE1      PHE  11   0.452  -3.936  -8.781
   74    HZ   PHE  11           HZ       PHE  11  -1.202  -5.038  -7.328
   75    HN1  NH2  12           H2       PHE  11   4.972 -10.531 -11.532
   76    HN2  NH2  12           H1       PHE  11   4.591 -10.012  -9.928
  Start of MODEL   20
    1    H1   HIS   1           HT1      HIS   1   9.570  -8.897   1.539
    2    H2   HIS   1           HT2      HIS   1   9.184 -10.190   2.558
    3    H3   HIS   1           HT3      HIS   1  10.437  -9.134   2.972
    4    HA   HIS   1           HA       HIS   1   8.766  -8.368   4.313
    5    HB2  HIS   1           HB2      HIS   1   8.485  -6.869   1.698
    6    HB3  HIS   1           HB1      HIS   1   7.948  -6.271   3.264
    7    HD1  HIS   1           HD1      HIS   1  10.148  -6.407   5.101
    8    HD2  HIS   1           HD2      HIS   1  10.865  -5.793   1.054
    9    HE1  HIS   1           HE1      HIS   1  12.439  -5.379   4.972
   10    HE2  HIS   1           HE2      HIS   1  12.886  -5.097   2.509
   11    H    ALA   2           HN       ALA   2   6.757  -8.643   5.037
   12    HA   ALA   2           HA       ALA   2   4.926 -10.271   3.615
   13    HB1  ALA   2           HB1      ALA   2   3.436  -9.929   5.510
   14    HB2  ALA   2           HB2      ALA   2   4.484  -8.642   6.108
   15    HB3  ALA   2           HB3      ALA   2   5.074 -10.303   6.043
   16    H    GLU   3           HN       GLU   3   3.098  -9.807   2.523
   17    HA   GLU   3           HA       GLU   3   1.555  -8.652   1.322
   18    HB2  GLU   3           HB2      GLU   3   0.995  -7.652   3.536
   19    HB3  GLU   3           HB1      GLU   3   2.134  -6.356   3.208
   20    HG2  GLU   3           HG2      GLU   3  -0.187  -5.699   2.794
   21    HG3  GLU   3           HG1      GLU   3   0.806  -5.599   1.343
   22    H    GLY   4           HN       GLY   4   4.670  -8.275   1.079
   23    HA2  GLY   4           HA2      GLY   4   4.522  -6.110  -0.921
   24    HA3  GLY   4           HA1      GLY   4   5.942  -6.391   0.079
   25    H    THR   5           HN       THR   5   6.215  -9.104   0.003
   26    HA   THR   5           HA       THR   5   7.332  -9.493  -2.603
   27    HB   THR   5           HB       THR   5   7.921 -11.773  -1.777
   28    HG1  THR   5           HG1      THR   5   6.786 -12.505  -0.156
   29   HG21  THR   5          HG21      THR   5   9.290 -10.870   0.249
   30   HG22  THR   5          HG22      THR   5   8.648  -9.305  -0.252
   31   HG23  THR   5          HG23      THR   5   9.622 -10.259  -1.371
   32    H    PHE   6           HN       PHE   6   4.558 -10.817  -0.859
   33    HA   PHE   6           HA       PHE   6   3.765 -12.695  -2.800
   34    HB2  PHE   6           HB2      PHE   6   2.254 -11.232  -0.641
   35    HB3  PHE   6           HB1      PHE   6   1.466 -12.388  -1.707
   36    HD1  PHE   6           HD1      PHE   6   4.614 -12.262   0.319
   37    HD2  PHE   6           HD2      PHE   6   1.145 -14.458  -0.803
   38    HE1  PHE   6           HE1      PHE   6   5.308 -14.102   1.793
   39    HE2  PHE   6           HE2      PHE   6   1.832 -16.301   0.672
   40    HZ   PHE   6           HZ       PHE   6   3.916 -16.125   1.973
   41    H    THR   7           HN       THR   7   2.972  -9.281  -2.328
   42    HA   THR   7           HA       THR   7   1.001  -9.017  -4.298
   43    HB   THR   7           HB       THR   7   3.007  -6.951  -3.366
   44    HG1  THR   7           HG1      THR   7   1.715  -6.691  -1.689
   45   HG21  THR   7          HG21      THR   7   0.430  -6.706  -4.914
   46   HG22  THR   7          HG22      THR   7   2.033  -6.134  -5.375
   47   HG23  THR   7          HG23      THR   7   1.164  -5.352  -4.054
   48    H    SER   8           HN       SER   8   4.517  -8.507  -4.498
   49    HA   SER   8           HA       SER   8   4.586  -7.782  -7.220
   50    HB2  SER   8           HB2      SER   8   6.448  -7.326  -5.684
   51    HB3  SER   8           HB1      SER   8   6.755  -9.056  -5.532
   52    HG   SER   8           HG       SER   8   8.086  -8.608  -7.126
   53    H    ASP   9           HN       ASP   9   4.894 -10.923  -5.608
   54    HA   ASP   9           HA       ASP   9   5.571 -12.420  -7.906
   55    HB2  ASP   9           HB2      ASP   9   5.935 -13.215  -5.598
   56    HB3  ASP   9           HB1      ASP   9   4.196 -13.337  -5.369
   57    H    PHE  10           HN       PHE  10   2.434 -11.898  -6.289
   58    HA   PHE  10           HA       PHE  10   0.940 -13.452  -8.128
   59    HB2  PHE  10           HB2      PHE  10   0.155 -11.377  -6.092
   60    HB3  PHE  10           HB1      PHE  10  -1.033 -12.165  -7.122
   61    HD1  PHE  10           HD2      PHE  10   1.973 -13.622  -5.453
   62    HD2  PHE  10           HD1      PHE  10  -2.276 -13.482  -5.688
   63    HE1  PHE  10           HE2      PHE  10   1.827 -15.491  -3.865
   64    HE2  PHE  10           HE1      PHE  10  -2.426 -15.352  -4.098
   65    HZ   PHE  10           HZ       PHE  10  -0.373 -16.359  -3.185
   66    H    PHE  11           HN       PHE  11   1.417  -9.937  -7.841
   67    HA   PHE  11           HA       PHE  11  -0.206  -9.297 -10.087
   68    HB2  PHE  11           HB2      PHE  11   1.875  -7.731  -8.567
   69    HB3  PHE  11           HB1      PHE  11   1.028  -7.061  -9.954
   70    HD1  PHE  11           HD2      PHE  11  -0.217  -9.162  -7.121
   71    HD2  PHE  11           HD1      PHE  11  -0.378  -5.428  -9.159
   72    HE1  PHE  11           HE2      PHE  11  -2.059  -8.449  -5.661
   73    HE2  PHE  11           HE1      PHE  11  -2.221  -4.709  -7.699
   74    HZ   PHE  11           HZ       PHE  11  -3.065  -6.220  -5.948
   75    HN1  NH2  12           H2       PHE  11   3.690  -9.393 -11.391
   76    HN2  NH2  12           H1       PHE  11   3.339  -9.095  -9.726