*HEADER    ANTIBIOTIC                              27-AUG-10   2L2X              
*TITLE     THIOSTREPTON, OXIDIZED AT CA-CB BOND OF RESIDUE 9                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: THIOSTREPTON;                                              
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: RESIDUES 1-16;                                             
*COMPND   5 SYNONYM: ALANINAMIDE, BRYAMYCIN, GARGON, THIACTIN;                   
*COMPND   6 MUTATION: YES                                                        
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: STREPTOMYCES AZUREUS;                           
*SOURCE   3 ORGANISM_TAXID: 146537                                               
*KEYWDS    NATURAL ANTIBIOTIC, THIOPEPTIDE, ANTIBIOTIC, ANTIMICROBIAL,           
*KEYWDS   2 ANTIBACTERIAL, THIAZOLE, THIAZOLINE                                  
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    H.R.A.JONKER, S.BAUMANN, A.WOLF, S.SCHOOF, F.HILLER, K.W.SCHULTE,     
*AUTHOR   2 K.N.KIRSCHNER, H.SCHWALBE, H.-D.ARNDT                                
*REVDAT   1   02-FEB-11 2L2X    0                                                


# Intraresidue NOEs

assign (resid  0 and name HC5 ) (resid  0 and name HC6 ) 2.18 0.59 0.59
assign (resid  0 and name HC5 ) (resid  0 and name HC71) 5.06 3.84 1.44
assign (resid  0 and name HC5 ) (resid  0 and name H13 ) 2.03 0.41 0.41
assign (resid  0 and name HC6 ) (resid  0 and name HC71) 2.26 0.64 0.64
assign (resid  0 and name HC6 ) (resid  0 and name HC8 ) 4.19 2.20 2.20
assign (resid  0 and name HC6 ) (resid  0 and name H13 ) 4.80 2.88 1.70
assign (resid  0 and name HC71) (resid  0 and name HC8 ) 2.46 0.61 0.61
assign (resid  0 and name H13 ) (resid  0 and name H14#) 2.46 0.91 0.91
assign (resid  1 and name HA  ) (resid  1 and name HB  ) 2.59 0.67 0.67
assign (resid  1 and name HA  ) (resid  1 and name HG2#) 2.69 0.73 0.73
assign (resid  2 and name H   ) (resid  2 and name HA  ) 2.72 0.74 0.74
assign (resid  2 and name H   ) (resid  2 and name HB# ) 3.00 0.90 0.90
assign (resid  2 and name HA  ) (resid  2 and name HB# ) 2.47 0.76 0.76
assign (resid  3 and name H   ) (resid  3 and name HB1 ) 3.30 1.09 1.09
assign (resid  3 and name H   ) (resid  3 and name HB2 ) 3.55 1.57 1.57
assign (resid  3 and name HB1 ) (resid  3 and name HB2 ) 1.59 0.25 0.61
assign (resid  4 and name H   ) (resid  4 and name HA  ) 2.75 0.75 0.75
assign (resid  4 and name H   ) (resid  4 and name HB# ) 2.82 0.79 0.79
assign (resid  4 and name HA  ) (resid  4 and name HB# ) 2.38 0.71 0.71
assign (resid  5 and name H   ) (resid  5 and name HB2 ) 3.47 1.50 1.50
assign (resid  5 and name H   ) (resid  5 and name HB3 ) 4.32 2.80 2.18
assign (resid  5 and name HB2 ) (resid  5 and name HB3 ) 1.85 0.34 0.35
assign (resid  7 and name H   ) (resid  7 and name HA  ) 2.76 1.14 1.14
assign (resid  7 and name H   ) (resid  7 and name HB  ) 3.05 0.93 0.93
assign (resid  7 and name HA  ) (resid  7 and name HB  ) 2.60 0.67 0.67
assign (resid  7 and name H   ) (resid  7 and name HG2#) 2.65 0.70 0.70
assign (resid  7 and name HA  ) (resid  7 and name HG2#) 3.49 1.22 1.22
assign (resid  8 and name H1  ) (resid  8 and name HG# ) 3.13 1.23 1.23
assign (resid  8 and name H1  ) (resid  8 and name HB1 ) 4.20 2.64 2.30
assign (resid  8 and name HB1 ) (resid  8 and name HG# ) 1.86 0.35 0.35
assign (resid 10 and name H   ) (resid 10 and name HA  ) 2.82 1.39 1.39
assign (resid 10 and name H   ) (resid 10 and name HG1 ) 2.63 0.69 0.69
assign (resid 10 and name H   ) (resid 10 and name HG2#) 3.74 1.75 1.75
assign (resid 10 and name H   ) (resid 10 and name HD1#) 4.18 2.62 2.32
assign (resid 10 and name HA  ) (resid 10 and name HG1 ) 3.15 0.99 0.99
assign (resid 10 and name HA  ) (resid 10 and name HG2#) 2.80 0.78 0.78
assign (resid 10 and name HA  ) (resid 10 and name HD1#) 3.43 1.17 1.17
assign (resid 10 and name HG1 ) (resid 10 and name HG2#) 3.25 1.32 1.32
assign (resid 10 and name HG1 ) (resid 10 and name HD1#) 1.82 0.33 0.38
assign (resid 12 and name H   ) (resid 12 and name HA  ) 2.71 1.10 1.10
assign (resid 12 and name H   ) (resid 12 and name HB  ) 3.37 1.14 1.14
assign (resid 12 and name H   ) (resid 12 and name HG2#) 2.76 0.76 0.76
assign (resid 12 and name HA  ) (resid 12 and name HB  ) 2.58 0.67 0.67
assign (resid 12 and name HA  ) (resid 12 and name HG2#) 2.57 0.66 0.66
assign (resid 12 and name HB  ) (resid 12 and name HG2#) 2.25 0.63 0.63
assign (resid 13 and name HB  ) (resid 13 and name HC  ) 2.30 0.53 0.53
assign (resid 14 and name HB2 ) (resid 14 and name HB3 ) 2.10 0.44 0.44
assign (resid 16 and name H   ) (resid 16 and name HB1 ) 3.31 1.09 1.09
assign (resid 16 and name H   ) (resid 16 and name HB2 ) 3.73 1.74 1.74
assign (resid 16 and name HB1 ) (resid 16 and name HB2 ) 1.85 0.34 0.35
assign (resid 17 and name HN1 ) (resid 17 and name HN2 ) 1.61 0.32 0.59


# Sequential NOEs

assign (resid  0 and name HC6 ) (resid  1 and name HA  ) 5.28 4.19 1.22
assign (resid  0 and name HC6 ) (resid  1 and name HG2#) 4.19 3.08 2.31
assign (resid  0 and name HC71) (resid  1 and name HA  ) 2.65 0.70 0.70
assign (resid  0 and name HC71) (resid  1 and name HG2#) 3.05 0.93 0.93
assign (resid  0 and name HC8 ) (resid  1 and name HA  ) 2.13 0.45 0.45
assign (resid  0 and name HC8 ) (resid  1 and name HB  ) 5.39 4.36 1.11
assign (resid  0 and name HC8 ) (resid  1 and name HG2#) 4.90 3.61 1.60
assign (resid  1 and name HA  ) (resid  2 and name H   ) 3.29 1.08 1.08
assign (resid  1 and name HA  ) (resid  2 and name HA  ) 4.19 2.63 2.31
assign (resid  1 and name HB  ) (resid  2 and name H   ) 3.34 1.11 1.11
assign (resid  1 and name HG12) (resid  2 and name H   ) 3.84 2.21 2.21
assign (resid  1 and name HG13) (resid  2 and name H   ) 3.13 1.23 1.23
assign (resid  1 and name HG2#) (resid  2 and name H   ) 3.85 1.85 1.85
assign (resid  1 and name HG2#) (resid  2 and name HA  ) 5.00 3.76 1.50
assign (resid  2 and name H   ) (resid  3 and name HB1 ) 3.82 2.19 2.19
assign (resid  2 and name HA  ) (resid  3 and name H   ) 2.03 0.41 0.41
assign (resid  2 and name HB# ) (resid  3 and name H   ) 2.73 0.75 0.75
assign (resid  2 and name HB# ) (resid  3 and name HB1 ) 3.89 2.65 2.61
assign (resid  3 and name H   ) (resid  4 and name H   ) 3.49 1.53 1.53
assign (resid  3 and name H   ) (resid  4 and name HA  ) 3.69 2.05 2.05
assign (resid  3 and name H   ) (resid  4 and name HB# ) 3.29 1.62 1.62
assign (resid  3 and name HB1 ) (resid  4 and name H   ) 3.65 1.33 1.33
assign (resid  3 and name HB1 ) (resid  4 and name HB# ) 3.56 2.22 2.22
assign (resid  3 and name HB2 ) (resid  4 and name H   ) 1.88 0.35 0.35
assign (resid  3 and name HB2 ) (resid  4 and name HA  ) 5.62 5.53 0.88
assign (resid  3 and name HB2 ) (resid  4 and name HB# ) 4.52 3.07 1.98
assign (resid  4 and name H   ) (resid  5 and name H   ) 3.67 1.69 1.69
assign (resid  4 and name HA  ) (resid  5 and name H   ) 2.08 0.43 0.43
assign (resid  4 and name HB# ) (resid  5 and name H   ) 3.26 1.06 1.06
assign (resid  5 and name HB2 ) (resid  6 and name HB  ) 3.60 1.95 1.95
assign (resid  6 and name HB  ) (resid  7 and name H   ) 4.08 2.49 2.42
assign (resid  6 and name HB  ) (resid  7 and name HA  ) 4.49 3.03 2.01
assign (resid  7 and name H   ) (resid  8 and name H1  ) 4.02 2.42 2.42
assign (resid  7 and name H   ) (resid  8 and name HG# ) 3.09 1.67 1.67
assign (resid  7 and name HA  ) (resid  8 and name H1  ) 2.49 0.62 0.62
assign (resid  7 and name HA  ) (resid  8 and name HG# ) 3.50 1.53 1.53
assign (resid  7 and name HB  ) (resid  8 and name H1  ) 3.87 1.87 1.87
assign (resid  7 and name HG2#) (resid  8 and name H1  ) 3.07 0.94 0.94
assign (resid  8 and name HB1 ) (resid  9 and name HB  ) 3.50 2.14 2.14
assign (resid 10 and name HG2#) (resid 11 and name HB  ) 3.24 1.57 1.57
assign (resid 11 and name HB  ) (resid 12 and name HG2#) 3.51 1.85 1.85
assign (resid 12 and name HA  ) (resid 13 and name HB  ) 4.76 3.39 1.74
assign (resid 13 and name HC  ) (resid 14 and name HB2 ) 4.27 2.73 2.23
assign (resid 13 and name HC  ) (resid 14 and name HB3 ) 3.82 1.83 1.83
assign (resid 15 and name HB  ) (resid 16 and name H   ) 4.40 2.91 2.10
assign (resid 15 and name HB  ) (resid 16 and name HB1 ) 4.48 3.01 2.02
assign (resid 16 and name HB2 ) (resid 17 and name HN1 ) 3.56 1.27 1.27
assign (resid 16 and name HB2 ) (resid 17 and name HN2 ) 2.66 0.71 0.71
assign (resid  0 and name HC8 ) (resid 12 and name H   ) 4.40 2.91 2.10
assign (resid  0 and name HC8 ) (resid 12 and name HG2#) 4.11 2.54 2.39
assign (resid  5 and name H   ) (resid 13 and name HB  ) 4.46 2.99 2.04
assign (resid  5 and name H   ) (resid 13 and name HC  ) 3.09 0.96 0.96
assign (resid  5 and name HB2 ) (resid 13 and name HC  ) 3.81 1.82 1.82
assign (resid  5 and name HB3 ) (resid 13 and name HB  ) 4.99 3.74 1.51
assign (resid  5 and name HB3 ) (resid 13 and name HC  ) 2.21 0.49 0.49
assign (resid  5 and name H   ) (resid 14 and name HB2 ) 3.25 1.05 1.05
assign (resid  5 and name H   ) (resid 14 and name HB3 ) 5.27 4.86 1.23
assign (resid  5 and name HB2 ) (resid 14 and name HB2 ) 2.80 0.78 0.78
assign (resid  5 and name HB2 ) (resid 14 and name HB3 ) 2.81 0.79 0.79
assign (resid  5 and name HB3 ) (resid 14 and name HB2 ) 3.30 1.36 1.36
assign (resid  5 and name HB3 ) (resid 14 and name HB3 ) 2.44 0.60 0.60


# Medium and long range NOEs

assign (resid  0 and name HC3 ) (resid  3 and name HB1 ) 3.55 1.26 1.26
assign (resid  0 and name HC3 ) (resid  5 and name H   ) 4.53 3.07 1.97
assign (resid  0 and name HC3 ) (resid  6 and name HB  ) 3.50 1.22 1.22
assign (resid  0 and name HC3 ) (resid  7 and name HA  ) 5.07 4.51 1.43
assign (resid  0 and name HC3 ) (resid  7 and name HG2#) 3.92 2.30 2.30
assign (resid  0 and name HC6 ) (resid  2 and name H   ) 5.29 4.20 1.21
assign (resid  0 and name HC71) (resid  2 and name H   ) 5.17 4.67 1.33
assign (resid  0 and name HC71) (resid 10 and name HD1#) 3.09 0.95 0.95
assign (resid  0 and name HC8 ) (resid  2 and name H   ) 3.59 1.29 1.29
assign (resid  0 and name HC8 ) (resid  2 and name HA  ) 3.63 1.65 1.65
assign (resid  0 and name HC8 ) (resid  7 and name HG2#) 3.39 1.15 1.15
assign (resid  0 and name HC8 ) (resid 10 and name HD1#) 2.96 0.87 0.87
assign (resid  0 and name HC8 ) (resid 10 and name HG1 ) 5.35 5.01 1.15
assign (resid  0 and name HC8 ) (resid 10 and name HG2#) 3.42 1.17 1.17
assign (resid  0 and name H13 ) (resid  6 and name HB  ) 3.72 1.39 1.39
assign (resid  0 and name H14#) (resid  3 and name HB1 ) 2.71 0.74 0.74
assign (resid  0 and name H14#) (resid  4 and name H   ) 4.50 3.03 2.00
assign (resid  1 and name HA  ) (resid 10 and name HD1#) 2.97 0.88 0.88
assign (resid  1 and name HA  ) (resid 10 and name HG2#) 3.42 1.17 1.17
assign (resid  2 and name HA  ) (resid 12 and name HB  ) 5.10 3.91 1.40
assign (resid  2 and name HA  ) (resid 12 and name HG2#) 2.90 0.84 0.84
assign (resid  3 and name H   ) (resid  5 and name H   ) 4.72 3.35 1.78
assign (resid  3 and name H   ) (resid 12 and name HB  ) 3.26 1.07 1.07
assign (resid  3 and name H   ) (resid 12 and name HG2#) 2.56 0.65 0.65
assign (resid  4 and name HA  ) (resid 12 and name HA  ) 5.12 3.93 1.38
assign (resid  4 and name HA  ) (resid 12 and name HB  ) 2.45 0.60 0.60
assign (resid  4 and name HA  ) (resid 12 and name HG2#) 3.55 1.57 1.57
assign (resid  4 and name HA  ) (resid 14 and name HB2 ) 4.91 4.23 1.59
assign (resid  4 and name HB# ) (resid 12 and name HB  ) 4.64 3.22 1.86
assign (resid  4 and name HB# ) (resid 14 and name HB2 ) 3.80 2.17 2.17
assign (resid  5 and name H   ) (resid  7 and name H   ) 4.28 3.21 2.22
assign (resid  5 and name H   ) (resid 12 and name HA  ) 3.46 1.19 1.19
assign (resid  5 and name H   ) (resid 12 and name HB  ) 2.49 0.62 0.62
assign (resid  5 and name H   ) (resid 12 and name HG2#) 3.18 1.27 1.27
assign (resid  7 and name H   ) (resid 13 and name HB  ) 2.57 0.66 0.66
assign (resid  7 and name H   ) (resid 13 and name HC  ) 3.20 1.02 1.02
assign (resid  7 and name HG2#) (resid 10 and name H   ) 2.58 0.66 0.66
assign (resid  7 and name HG2#) (resid 10 and name HG1 ) 3.99 1.99 1.99
assign (resid  7 and name HG2#) (resid 12 and name H   ) 2.86 0.82 0.82
assign (resid  7 and name HG2#) (resid 12 and name HB  ) 4.25 3.15 2.25
assign (resid  7 and name HG2#) (resid 13 and name HB  ) 3.37 1.13 1.13
assign (resid  8 and name H1  ) (resid 10 and name H   ) 3.76 2.12 2.12
assign (resid  8 and name HG# ) (resid 13 and name HB  ) 3.24 1.84 1.84
assign (resid 10 and name H   ) (resid 12 and name H   ) 3.98 2.38 2.38
assign (resid 10 and name HG2#) (resid 12 and name H   ) 3.51 1.23 1.23
assign (resid 14 and name HB2 ) (resid 16 and name H   ) 4.63 3.21 1.87
assign (resid 14 and name HB3 ) (resid 16 and name H   ) 3.70 1.71 1.71


# Ambiguous NOEs

assign (resid  0 and name H13 ) (resid  0 and name HC3 ) 2.97 0.88 0.88
    or (resid  3 and name HB2 ) (resid  0 and name HC3 )
assign (resid  0 and name H14#) (resid  0 and name HC3 ) 2.88 0.83 0.83
    or (resid  7 and name HB  ) (resid  0 and name HC3 )
assign (resid  0 and name H14#) (resid  0 and name HC5 ) 2.85 0.81 0.81
    or (resid  7 and name HB  ) (resid  0 and name HC5 )
assign (resid  0 and name H14#) (resid  0 and name HC6 ) 4.07 2.07 2.07
    or (resid  7 and name HB  ) (resid  0 and name HC6 )
assign (resid  0 and name H14#) (resid  2 and name H   ) 3.38 2.00 2.00
    or (resid  7 and name HB  ) (resid  2 and name H   )
assign (resid  0 and name H14#) (resid  6 and name HB  ) 4.53 3.08 1.97
    or (resid  7 and name HB  ) (resid  6 and name HB  )
assign (resid  7 and name HG2#) (resid 12 and name HA  ) 4.17 2.61 2.33
    or (resid  7 and name HG2#) (resid 10 and name HA  )
assign (resid 12 and name HA  ) (resid 11 and name HB  ) 4.40 2.90 2.10
    or (resid 10 and name HA  ) (resid 11 and name HB  )

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HC3  QUA   0           HC3      QUA   0   0.281  -1.972  -2.433
    2    HC8  QUA   0           HC8      QUA   0  -4.545  -2.224   0.686
    3    H16  QUA   0           H16      QUA   0  -5.126  -0.423  -1.424
    4   HC71  QUA   0          HC71      QUA   0  -6.587  -2.845  -0.764
    5    H13  QUA   0           H13      QUA   0  -2.332  -2.504  -4.931
    6    H15  QUA   0           H15      QUA   0   0.437  -2.564  -4.265
    7    HC5  QUA   0           HC5      QUA   0  -4.191  -2.902  -4.171
    8   H141  QUA   0          H141      QUA   0  -2.333  -4.788  -4.014
    9   H142  QUA   0          H142      QUA   0  -0.585  -4.689  -3.804
   10   H143  QUA   0          H143      QUA   0  -1.283  -4.637  -5.422
   11    HC6  QUA   0           HC6      QUA   0  -6.219  -3.452  -3.135
   12    H    ILE   1           H        ILE   1  -4.314  -4.648  -0.583
   13    HA   ILE   1           HA       ILE   1  -6.020  -3.690   1.324
   14    HB   ILE   1           HB       ILE   1  -6.869  -5.929   2.158
   15   HG12  ILE   1          HG12      ILE   1  -6.485  -6.745  -0.731
   16   HG13  ILE   1          HG13      ILE   1  -5.438  -7.275   0.580
   17   HG21  ILE   1          HG21      ILE   1  -8.275  -4.158   1.143
   18   HG22  ILE   1          HG22      ILE   1  -8.903  -5.785   0.884
   19   HG23  ILE   1          HG23      ILE   1  -8.071  -4.943  -0.423
   20   HD11  ILE   1          HD11      ILE   1  -7.410  -8.301   1.668
   21   HD12  ILE   1          HD12      ILE   1  -7.022  -8.997   0.095
   22   HD13  ILE   1          HD13      ILE   1  -8.368  -7.868   0.251
   23    H    ALA   2           H        ALA   2  -3.532  -5.770   0.170
   24    HA   ALA   2           HA       ALA   2  -1.981  -5.317   2.558
   25    HB1  ALA   2           HB1      ALA   2  -1.572  -7.642   3.094
   26    HB2  ALA   2           HB2      ALA   2  -2.634  -8.159   1.784
   27    HB3  ALA   2           HB3      ALA   2  -3.300  -7.309   3.177
   28    H    DHA   3           H        DHA   3  -0.192  -4.629   1.696
   29    HB1  DHA   3           HB1      DHA   3   0.672  -6.614  -1.311
   30    HB2  DHA   3           HB2      DHA   3   2.246  -5.644  -1.566
   31    H    ALA   4           H        ALA   4   3.293  -4.349  -0.964
   32    HA   ALA   4           HA       ALA   4   3.550  -2.167   1.004
   33    HB1  ALA   4           HB1      ALA   4   5.167  -3.985   1.428
   34    HB2  ALA   4           HB2      ALA   4   5.947  -2.463   0.999
   35    HB3  ALA   4           HB3      ALA   4   5.817  -3.753  -0.196
   36    H    SER   5           H        SER   5   3.817  -0.179   0.192
   37    HB2  SER   5           HB2      SER   5   5.767  -0.369  -2.958
   38    HB3  SER   5           HB3      SER   5   5.786   1.392  -3.042
   39    HB   BB9   6           HB       BB9   6   1.559  -0.426  -5.801
   40    H    THR   7           H        THR   7   0.022   2.026  -2.301
   41    HA   THR   7           HA       THR   7  -2.359   2.237  -4.024
   42    HB   THR   7           HB       THR   7  -2.914   0.623  -2.322
   43    HG1  THR   7           HG1      THR   7  -4.607   1.880  -1.228
   44   HG21  THR   7          HG21      THR   7  -2.186   2.694  -0.248
   45   HG22  THR   7          HG22      THR   7  -1.159   1.329  -0.691
   46   HG23  THR   7          HG23      THR   7  -2.739   1.043   0.038
   47    H    DBU   8           H1       DBU   8  -3.818   4.005  -3.290
   48    HB   DBU   8           HB1      DBU   8  -3.175   7.935  -3.417
   49    HG1  DBU   8           HG1      DBU   8  -1.435   6.121  -4.930
   50    HG2  DBU   8           HG2      DBU   8  -2.317   7.482  -5.622
   51    HG3  DBU   8           HG3      DBU   8  -3.067   5.888  -5.557
   52    HB   BB9   9           HB2      BB9   9  -5.047   8.194   1.265
   53    H    TS9  10           HN1      TS9  10  -4.551   3.695   0.816
   54    HA   TS9  10           HA       TS9  10  -6.069   3.628   3.295
   55    HG3  TS9  10           HG3      TS9  10  -4.885   1.580   0.446
   56   HG21  TS9  10          HG21      TS9  10  -6.738   0.012   2.832
   57   HG22  TS9  10          HG22      TS9  10  -6.852   1.370   3.952
   58   HG23  TS9  10          HG23      TS9  10  -5.322   0.517   3.748
   59    HG1  TS9  10           HG1      TS9  10  -6.851   2.994   0.634
   60    HD2  TS9  10           HD2      TS9  10  -7.821   3.256   2.722
   61   HD11  TS9  10          HD11      TS9  10  -7.644   0.108   0.934
   62   HD12  TS9  10          HD12      TS9  10  -6.908   0.895  -0.462
   63   HD13  TS9  10          HD13      TS9  10  -8.568   1.275  -0.008
   64    HB   BB9  11           HB       BB9  11  -2.081   2.784   6.504
   65    H    THR  12           H        THR  12  -1.085   1.583   2.228
   66    HA   THR  12           HA       THR  12   1.550   1.106   3.442
   67    HB   THR  12           HB       THR  12   1.800  -0.933   2.008
   68   HG21  THR  12          HG21      THR  12   1.174  -1.119   4.387
   69   HG22  THR  12          HG22      THR  12   0.433  -2.388   3.411
   70   HG23  THR  12          HG23      THR  12  -0.528  -1.005   3.937
   71    HB   BB9  13           HB       BB9  13   1.894   3.933  -1.242
   72    HC   BB9  13           HC       BB9  13   4.177   2.753  -1.781
   73    HB2  MH6  14           HB2      MH6  14   6.781  -0.415  -0.877
   74    HB3  MH6  14           HB3      MH6  14   7.620   0.887  -1.707
   75    HB   BB9  15           HB       BB9  15   8.946   2.898   3.708
   76    H    DHA  16           HN       DHA  16  10.379   0.045   0.545
   77    HB1  DHA  16           HB1      DHA  16  13.076   0.366   3.055
   78    HB2  DHA  16           HB2      DHA  16  14.175  -0.793   2.105
   79    HN1  NH2  17           HT1      DHA  16  13.811  -2.487  -0.779
   80    HN2  NH2  17           HT2      DHA  16  14.355  -1.801   0.689
  Start of MODEL    2
    1    HC3  QUA   0           HC3      QUA   0   0.249  -1.976  -2.446
    2    HC8  QUA   0           HC8      QUA   0  -4.565  -2.216   0.694
    3    H16  QUA   0           H16      QUA   0  -5.572  -0.575  -1.384
    4   HC71  QUA   0          HC71      QUA   0  -6.623  -2.788  -0.756
    5    H13  QUA   0           H13      QUA   0  -2.384  -2.460  -4.936
    6    H15  QUA   0           H15      QUA   0   0.167  -2.902  -5.242
    7    HC5  QUA   0           HC5      QUA   0  -4.243  -2.840  -4.173
    8   H141  QUA   0          H141      QUA   0  -0.683  -4.674  -3.792
    9   H142  QUA   0          H142      QUA   0  -1.294  -4.593  -5.445
   10   H143  QUA   0          H143      QUA   0  -2.419  -4.750  -4.095
   11    HC6  QUA   0           HC6      QUA   0  -6.273  -3.375  -3.134
   12    H    ILE   1           H        ILE   1  -4.371  -4.617  -0.604
   13    HA   ILE   1           HA       ILE   1  -6.094  -3.679   1.304
   14    HB   ILE   1           HB       ILE   1  -6.953  -5.903   2.116
   15   HG12  ILE   1          HG12      ILE   1  -6.374  -6.759  -0.733
   16   HG13  ILE   1          HG13      ILE   1  -5.478  -7.304   0.680
   17   HG21  ILE   1          HG21      ILE   1  -8.097  -5.042  -0.534
   18   HG22  ILE   1          HG22      ILE   1  -8.327  -4.157   0.973
   19   HG23  ILE   1          HG23      ILE   1  -8.950  -5.797   0.811
   20   HD11  ILE   1          HD11      ILE   1  -8.348  -7.867   0.000
   21   HD12  ILE   1          HD12      ILE   1  -7.625  -8.233   1.567
   22   HD13  ILE   1          HD13      ILE   1  -7.010  -9.012   0.109
   23    H    ALA   2           H        ALA   2  -3.554  -5.671   0.133
   24    HA   ALA   2           HA       ALA   2  -2.014  -5.254   2.524
   25    HB1  ALA   2           HB1      ALA   2  -3.297  -7.224   3.196
   26    HB2  ALA   2           HB2      ALA   2  -1.585  -7.608   3.012
   27    HB3  ALA   2           HB3      ALA   2  -2.735  -8.084   1.763
   28    H    DHA   3           H        DHA   3  -0.196  -4.615   1.695
   29    HB1  DHA   3           HB1      DHA   3   0.648  -6.582  -1.330
   30    HB2  DHA   3           HB2      DHA   3   2.238  -5.632  -1.568
   31    H    ALA   4           H        ALA   4   3.296  -4.358  -0.955
   32    HA   ALA   4           HA       ALA   4   3.582  -2.191   1.026
   33    HB1  ALA   4           HB1      ALA   4   5.798  -3.853  -0.166
   34    HB2  ALA   4           HB2      ALA   4   5.176  -3.991   1.478
   35    HB3  ALA   4           HB3      ALA   4   5.997  -2.516   0.965
   36    H    SER   5           H        SER   5   3.851  -0.200   0.215
   37    HB2  SER   5           HB2      SER   5   5.801  -0.375  -2.932
   38    HB3  SER   5           HB3      SER   5   5.801   1.384  -3.029
   39    HB   BB9   6           HB       BB9   6   1.584  -0.470  -5.774
   40    H    THR   7           H        THR   7   0.043   1.999  -2.282
   41    HA   THR   7           HA       THR   7  -2.331   2.212  -4.015
   42    HB   THR   7           HB       THR   7  -2.883   0.585  -2.316
   43    HG1  THR   7           HG1      THR   7  -4.720   1.586  -1.585
   44   HG21  THR   7          HG21      THR   7  -2.762   1.035   0.050
   45   HG22  THR   7          HG22      THR   7  -2.179   2.673  -0.249
   46   HG23  THR   7          HG23      THR   7  -1.167   1.287  -0.657
   47    H    DBU   8           H1       DBU   8  -3.795   3.975  -3.287
   48    HB   DBU   8           HB1      DBU   8  -3.135   7.905  -3.418
   49    HG1  DBU   8           HG1      DBU   8  -1.403   6.024  -4.897
   50    HG2  DBU   8           HG2      DBU   8  -2.181   7.450  -5.583
   51    HG3  DBU   8           HG3      DBU   8  -3.026   5.903  -5.579
   52    HB   BB9   9           HB2      BB9   9  -5.107   8.172   1.223
   53    H    TS9  10           HN1      TS9  10  -4.508   3.680   0.831
   54    HA   TS9  10           HA       TS9  10  -6.055   3.630   3.300
   55    HG3  TS9  10           HG3      TS9  10  -4.458   0.477   1.751
   56   HG21  TS9  10          HG21      TS9  10  -6.793   1.351   3.990
   57   HG22  TS9  10          HG22      TS9  10  -5.285   0.480   3.711
   58   HG23  TS9  10          HG23      TS9  10  -6.747   0.014   2.844
   59    HG1  TS9  10           HG1      TS9  10  -6.907   3.020   0.694
   60    HD2  TS9  10           HD2      TS9  10  -7.726   2.805   3.075
   61   HD11  TS9  10          HD11      TS9  10  -8.610   1.332   0.016
   62   HD12  TS9  10          HD12      TS9  10  -7.730   0.134   0.965
   63   HD13  TS9  10          HD13      TS9  10  -6.956   0.908  -0.417
   64    HB   BB9  11           HB       BB9  11  -2.062   2.774   6.499
   65    H    THR  12           H        THR  12  -1.085   1.533   2.230
   66    HA   THR  12           HA       THR  12   1.551   1.061   3.450
   67    HB   THR  12           HB       THR  12   1.804  -0.969   1.997
   68   HG21  THR  12          HG21      THR  12   0.434  -2.434   3.392
   69   HG22  THR  12          HG22      THR  12  -0.511  -1.050   3.941
   70   HG23  THR  12          HG23      THR  12   1.194  -1.182   4.373
   71    HB   BB9  13           HB       BB9  13   1.900   3.909  -1.224
   72    HC   BB9  13           HC       BB9  13   4.182   2.734  -1.767
   73    HB2  MH6  14           HB2      MH6  14   6.822  -0.397  -0.855
   74    HB3  MH6  14           HB3      MH6  14   7.643   0.911  -1.697
   75    HB   BB9  15           HB       BB9  15   8.967   2.987   3.696
   76    H    DHA  16           HN       DHA  16  10.399   0.139   0.512
   77    HB1  DHA  16           HB1      DHA  16  13.190   0.503   2.911
   78    HB2  DHA  16           HB2      DHA  16  14.265  -0.664   1.936
   79    HN1  NH2  17           HT1      DHA  16  13.709  -2.415  -0.980
   80    HN2  NH2  17           HT2      DHA  16  14.372  -1.744   0.438
  Start of MODEL    3
    1    HC3  QUA   0           HC3      QUA   0   0.272  -1.879  -2.422
    2    HC8  QUA   0           HC8      QUA   0  -4.551  -2.322   0.683
    3    H16  QUA   0           H16      QUA   0  -4.638  -0.145  -0.801
    4   HC71  QUA   0          HC71      QUA   0  -6.587  -2.904  -0.797
    5    H13  QUA   0           H13      QUA   0  -2.337  -2.376  -4.937
    6    H15  QUA   0           H15      QUA   0   0.324  -2.744  -5.036
    7    HC5  QUA   0           HC5      QUA   0  -4.184  -2.811  -4.196
    8   H141  QUA   0          H141      QUA   0  -2.289  -4.684  -4.126
    9   H142  QUA   0          H142      QUA   0  -0.552  -4.551  -3.848
   10   H143  QUA   0          H143      QUA   0  -1.193  -4.461  -5.489
   11    HC6  QUA   0           HC6      QUA   0  -6.207  -3.422  -3.186
   12    H    ILE   1           H        ILE   1  -4.295  -4.686  -0.671
   13    HA   ILE   1           HA       ILE   1  -6.082  -3.842   1.235
   14    HB   ILE   1           HB       ILE   1  -6.788  -6.159   1.997
   15   HG12  ILE   1          HG12      ILE   1  -6.330  -6.854  -0.912
   16   HG13  ILE   1          HG13      ILE   1  -5.264  -7.363   0.392
   17   HG21  ILE   1          HG21      ILE   1  -8.302  -4.454   1.033
   18   HG22  ILE   1          HG22      ILE   1  -8.817  -6.107   0.701
   19   HG23  ILE   1          HG23      ILE   1  -8.031  -5.158  -0.561
   20   HD11  ILE   1          HD11      ILE   1  -8.138  -8.136  -0.023
   21   HD12  ILE   1          HD12      ILE   1  -7.212  -8.519   1.427
   22   HD13  ILE   1          HD13      ILE   1  -6.714  -9.170  -0.135
   23    H    ALA   2           H        ALA   2  -3.569  -6.002   0.132
   24    HA   ALA   2           HA       ALA   2  -2.009  -5.407   2.503
   25    HB1  ALA   2           HB1      ALA   2  -3.263  -7.405   3.172
   26    HB2  ALA   2           HB2      ALA   2  -1.535  -7.733   3.041
   27    HB3  ALA   2           HB3      ALA   2  -2.634  -8.266   1.767
   28    H    DHA   3           H        DHA   3  -0.251  -4.673   1.627
   29    HB1  DHA   3           HB1      DHA   3   0.617  -6.601  -1.409
   30    HB2  DHA   3           HB2      DHA   3   2.183  -5.616  -1.656
   31    H    ALA   4           H        ALA   4   3.220  -4.322  -1.037
   32    HA   ALA   4           HA       ALA   4   3.481  -2.183   0.975
   33    HB1  ALA   4           HB1      ALA   4   5.072  -3.976   1.459
   34    HB2  ALA   4           HB2      ALA   4   5.899  -2.500   0.959
   35    HB3  ALA   4           HB3      ALA   4   5.724  -3.840  -0.174
   36    H    SER   5           H        SER   5   3.836  -0.191   0.198
   37    HB2  SER   5           HB2      SER   5   5.786  -0.361  -2.944
   38    HB3  SER   5           HB3      SER   5   5.810   1.401  -3.013
   39    HB   BB9   6           HB       BB9   6   1.607  -0.355  -5.832
   40    H    THR   7           H        THR   7   0.019   1.987  -2.276
   41    HA   THR   7           HA       THR   7  -2.387   2.119  -3.977
   42    HB   THR   7           HB       THR   7  -2.873   0.534  -2.227
   43    HG1  THR   7           HG1      THR   7  -4.374   2.418  -2.772
   44   HG21  THR   7          HG21      THR   7  -1.129   1.300  -0.631
   45   HG22  THR   7          HG22      THR   7  -2.700   1.040   0.125
   46   HG23  THR   7          HG23      THR   7  -2.152   2.679  -0.227
   47    H    DBU   8           H1       DBU   8  -3.877   3.865  -3.294
   48    HB   DBU   8           HB1      DBU   8  -3.337   7.797  -3.594
   49    HG1  DBU   8           HG1      DBU   8  -2.475   7.271  -5.779
   50    HG2  DBU   8           HG2      DBU   8  -3.239   5.686  -5.659
   51    HG3  DBU   8           HG3      DBU   8  -1.599   5.921  -5.056
   52    HB   BB9   9           HB2      BB9   9  -5.116   8.219   1.115
   53    H    TS9  10           HN1      TS9  10  -4.565   3.708   0.844
   54    HA   TS9  10           HA       TS9  10  -5.989   3.739   3.379
   55    HG3  TS9  10           HG3      TS9  10  -3.953   1.715   1.565
   56   HG21  TS9  10          HG21      TS9  10  -6.555   0.079   3.151
   57   HG22  TS9  10          HG22      TS9  10  -6.628   1.482   4.215
   58   HG23  TS9  10          HG23      TS9  10  -5.092   0.659   3.942
   59    HG1  TS9  10           HG1      TS9  10  -6.899   2.939   0.824
   60    HD2  TS9  10           HD2      TS9  10  -8.674   3.133   2.052
   61   HD11  TS9  10          HD11      TS9  10  -6.961   0.776  -0.148
   62   HD12  TS9  10          HD12      TS9  10  -8.601   1.144   0.384
   63   HD13  TS9  10          HD13      TS9  10  -7.591   0.053   1.332
   64    HB   BB9  11           HB       BB9  11  -1.838   3.249   6.451
   65    H    THR  12           H        THR  12  -1.091   1.521   2.309
   66    HA   THR  12           HA       THR  12   1.584   1.087   3.466
   67    HB   THR  12           HB       THR  12   1.781  -0.960   2.048
   68   HG21  THR  12          HG21      THR  12   1.177  -1.175   4.404
   69   HG22  THR  12          HG22      THR  12   0.322  -2.376   3.437
   70   HG23  THR  12          HG23      THR  12  -0.524  -0.936   4.004
   71    HB   BB9  13           HB       BB9  13   1.887   3.904  -1.233
   72    HC   BB9  13           HC       BB9  13   4.184   2.752  -1.756
   73    HB2  MH6  14           HB2      MH6  14   6.776  -0.426  -0.850
   74    HB3  MH6  14           HB3      MH6  14   7.634   0.872  -1.670
   75    HB   BB9  15           HB       BB9  15   8.932   2.895   3.750
   76    H    DHA  16           HN       DHA  16  10.382   0.082   0.541
   77    HB1  DHA  16           HB1      DHA  16  13.028   0.173   3.120
   78    HB2  DHA  16           HB2      DHA  16  14.162  -0.886   2.091
   79    HN1  NH2  17           HT1      DHA  16  13.809  -2.261  -1.051
   80    HN2  NH2  17           HT2      DHA  16  14.370  -1.777   0.483
  Start of MODEL    4
    1    HC3  QUA   0           HC3      QUA   0   0.296  -1.991  -2.392
    2    HC8  QUA   0           HC8      QUA   0  -4.554  -2.265   0.689
    3    H16  QUA   0           H16      QUA   0  -5.222  -0.504  -1.439
    4   HC71  QUA   0          HC71      QUA   0  -6.583  -2.888  -0.781
    5    H13  QUA   0           H13      QUA   0  -2.292  -2.525  -4.912
    6    H15  QUA   0           H15      QUA   0  -0.412  -1.876  -5.618
    7    HC5  QUA   0           HC5      QUA   0  -4.159  -2.927  -4.169
    8   H141  QUA   0          H141      QUA   0  -0.589  -4.712  -3.725
    9   H142  QUA   0          H142      QUA   0  -1.170  -4.649  -5.389
   10   H143  QUA   0          H143      QUA   0  -2.318  -4.808  -4.060
   11    HC6  QUA   0           HC6      QUA   0  -6.194  -3.483  -3.151
   12    H    ILE   1           H        ILE   1  -4.305  -4.686  -0.606
   13    HA   ILE   1           HA       ILE   1  -6.077  -3.763   1.291
   14    HB   ILE   1           HB       ILE   1  -6.704  -6.090   2.149
   15   HG12  ILE   1          HG12      ILE   1  -6.395  -6.827  -0.767
   16   HG13  ILE   1          HG13      ILE   1  -5.214  -7.260   0.464
   17   HG21  ILE   1          HG21      ILE   1  -8.321  -4.473   1.298
   18   HG22  ILE   1          HG22      ILE   1  -8.772  -6.117   0.849
   19   HG23  ILE   1          HG23      ILE   1  -8.040  -5.047  -0.346
   20   HD11  ILE   1          HD11      ILE   1  -6.955  -8.520   1.652
   21   HD12  ILE   1          HD12      ILE   1  -6.677  -9.118   0.017
   22   HD13  ILE   1          HD13      ILE   1  -8.093  -8.127   0.364
   23    H    ALA   2           H        ALA   2  -3.500  -5.828   0.211
   24    HA   ALA   2           HA       ALA   2  -1.929  -5.169   2.540
   25    HB1  ALA   2           HB1      ALA   2  -1.442  -7.467   3.184
   26    HB2  ALA   2           HB2      ALA   2  -2.572  -8.061   1.968
   27    HB3  ALA   2           HB3      ALA   2  -3.165  -7.126   3.341
   28    H    DHA   3           H        DHA   3  -0.125  -4.555   1.675
   29    HB1  DHA   3           HB1      DHA   3   0.719  -6.646  -1.264
   30    HB2  DHA   3           HB2      DHA   3   2.304  -5.699  -1.549
   31    H    ALA   4           H        ALA   4   3.358  -4.394  -0.990
   32    HA   ALA   4           HA       ALA   4   3.684  -2.212   0.972
   33    HB1  ALA   4           HB1      ALA   4   5.858  -3.836  -0.347
   34    HB2  ALA   4           HB2      ALA   4   5.324  -3.990   1.327
   35    HB3  ALA   4           HB3      ALA   4   6.100  -2.502   0.782
   36    H    SER   5           H        SER   5   3.807  -0.219   0.167
   37    HB2  SER   5           HB2      SER   5   5.749  -0.309  -3.001
   38    HB3  SER   5           HB3      SER   5   5.748   1.454  -3.036
   39    HB   BB9   6           HB       BB9   6   1.513  -0.377  -5.806
   40    H    THR   7           H        THR   7   0.006   2.062  -2.283
   41    HA   THR   7           HA       THR   7  -2.375   2.315  -3.996
   42    HB   THR   7           HB       THR   7  -2.946   0.633  -2.366
   43    HG1  THR   7           HG1      THR   7  -4.789   1.589  -1.693
   44   HG21  THR   7          HG21      THR   7  -1.201   1.284  -0.691
   45   HG22  THR   7          HG22      THR   7  -2.785   0.945   0.005
   46   HG23  THR   7          HG23      THR   7  -2.250   2.613  -0.196
   47    H    DBU   8           H1       DBU   8  -3.753   4.106  -3.420
   48    HB   DBU   8           HB1      DBU   8  -3.083   8.009  -3.387
   49    HG1  DBU   8           HG1      DBU   8  -1.360   6.155  -4.893
   50    HG2  DBU   8           HG2      DBU   8  -2.154   7.577  -5.567
   51    HG3  DBU   8           HG3      DBU   8  -2.983   6.021  -5.569
   52    HB   BB9   9           HB2      BB9   9  -5.042   8.231   1.261
   53    H    TS9  10           HN1      TS9  10  -4.579   3.735   0.766
   54    HA   TS9  10           HA       TS9  10  -6.101   3.636   3.237
   55    HG3  TS9  10           HG3      TS9  10  -5.044   1.506   0.312
   56   HG21  TS9  10          HG21      TS9  10  -6.717   1.312   3.934
   57   HG22  TS9  10          HG22      TS9  10  -5.185   0.496   3.617
   58   HG23  TS9  10          HG23      TS9  10  -6.645  -0.009   2.770
   59    HG1  TS9  10           HG1      TS9  10  -6.936   2.993   0.636
   60    HD2  TS9  10           HD2      TS9  10  -8.926   1.945   2.008
   61   HD11  TS9  10          HD11      TS9  10  -6.923   0.891  -0.482
   62   HD12  TS9  10          HD12      TS9  10  -8.586   1.229  -0.007
   63   HD13  TS9  10          HD13      TS9  10  -7.624   0.074   0.914
   64    HB   BB9  11           HB       BB9  11  -2.103   2.915   6.467
   65    H    THR  12           H        THR  12  -1.130   1.525   2.243
   66    HA   THR  12           HA       THR  12   1.518   1.116   3.462
   67    HB   THR  12           HB       THR  12   1.791  -0.936   2.052
   68   HG21  THR  12          HG21      THR  12   1.161  -1.108   4.428
   69   HG22  THR  12          HG22      THR  12   0.432  -2.391   3.463
   70   HG23  THR  12          HG23      THR  12  -0.541  -1.012   3.975
   71    HB   BB9  13           HB       BB9  13   1.830   3.880  -1.266
   72    HC   BB9  13           HC       BB9  13   4.161   2.761  -1.742
   73    HB2  MH6  14           HB2      MH6  14   6.780  -0.403  -0.931
   74    HB3  MH6  14           HB3      MH6  14   7.593   0.939  -1.722
   75    HB   BB9  15           HB       BB9  15   8.886   2.755   3.784
   76    H    DHA  16           HN       DHA  16  10.322   0.018   0.507
   77    HB1  DHA  16           HB1      DHA  16  13.218   0.569   2.736
   78    HB2  DHA  16           HB2      DHA  16  14.273  -0.628   1.773
   79    HN1  NH2  17           HT1      DHA  16  13.603  -2.584  -0.985
   80    HN2  NH2  17           HT2      DHA  16  14.326  -1.800   0.343
  Start of MODEL    5
    1    HC3  QUA   0           HC3      QUA   0   0.282  -1.936  -2.408
    2    HC8  QUA   0           HC8      QUA   0  -4.554  -2.233   0.691
    3    H16  QUA   0           H16      QUA   0  -5.105  -0.375  -1.374
    4   HC71  QUA   0          HC71      QUA   0  -6.591  -2.831  -0.774
    5    H13  QUA   0           H13      QUA   0  -2.318  -2.407  -4.926
    6    H15  QUA   0           H15      QUA   0   0.160  -2.798  -5.345
    7    HC5  QUA   0           HC5      QUA   0  -4.189  -2.806  -4.179
    8   H141  QUA   0          H141      QUA   0  -0.638  -4.634  -3.777
    9   H142  QUA   0          H142      QUA   0  -1.219  -4.537  -5.439
   10   H143  QUA   0          H143      QUA   0  -2.369  -4.704  -4.112
   11    HC6  QUA   0           HC6      QUA   0  -6.222  -3.373  -3.159
   12    H    ILE   1           H        ILE   1  -4.307  -4.626  -0.648
   13    HA   ILE   1           HA       ILE   1  -6.066  -3.747   1.277
   14    HB   ILE   1           HB       ILE   1  -6.702  -6.101   2.075
   15   HG12  ILE   1          HG12      ILE   1  -6.481  -6.729  -0.874
   16   HG13  ILE   1          HG13      ILE   1  -5.266  -7.217   0.302
   17   HG21  ILE   1          HG21      ILE   1  -8.084  -4.971  -0.356
   18   HG22  ILE   1          HG22      ILE   1  -8.298  -4.408   1.302
   19   HG23  ILE   1          HG23      ILE   1  -8.801  -6.037   0.853
   20   HD11  ILE   1          HD11      ILE   1  -6.760  -9.047  -0.159
   21   HD12  ILE   1          HD12      ILE   1  -8.155  -8.055   0.262
   22   HD13  ILE   1          HD13      ILE   1  -6.984  -8.503   1.503
   23    H    ALA   2           H        ALA   2  -3.553  -5.905   0.166
   24    HA   ALA   2           HA       ALA   2  -1.973  -5.305   2.519
   25    HB1  ALA   2           HB1      ALA   2  -2.631  -8.170   1.839
   26    HB2  ALA   2           HB2      ALA   2  -3.253  -7.277   3.227
   27    HB3  ALA   2           HB3      ALA   2  -1.528  -7.624   3.102
   28    H    DHA   3           H        DHA   3  -0.187  -4.635   1.648
   29    HB1  DHA   3           HB1      DHA   3   0.665  -6.640  -1.349
   30    HB2  DHA   3           HB2      DHA   3   2.241  -5.672  -1.611
   31    H    ALA   4           H        ALA   4   3.281  -4.361  -1.028
   32    HA   ALA   4           HA       ALA   4   3.570  -2.207   0.966
   33    HB1  ALA   4           HB1      ALA   4   5.776  -3.877  -0.234
   34    HB2  ALA   4           HB2      ALA   4   5.175  -3.983   1.421
   35    HB3  ALA   4           HB3      ALA   4   5.994  -2.521   0.873
   36    H    SER   5           H        SER   5   3.808  -0.217   0.170
   37    HB2  SER   5           HB2      SER   5   5.795  -0.360  -2.959
   38    HB3  SER   5           HB3      SER   5   5.804   1.401  -3.031
   39    HB   BB9   6           HB       BB9   6   1.614  -0.383  -5.848
   40    H    THR   7           H        THR   7   0.026   2.000  -2.321
   41    HA   THR   7           HA       THR   7  -2.350   2.180  -4.057
   42    HB   THR   7           HB       THR   7  -2.878   0.556  -2.351
   43    HG1  THR   7           HG1      THR   7  -4.630   1.827  -2.753
   44   HG21  THR   7          HG21      THR   7  -1.168   1.282  -0.701
   45   HG22  THR   7          HG22      THR   7  -2.758   1.018   0.013
   46   HG23  THR   7          HG23      THR   7  -2.192   2.659  -0.295
   47    H    DBU   8           H1       DBU   8  -3.880   3.891  -3.191
   48    HB   DBU   8           HB1      DBU   8  -3.273   7.834  -3.500
   49    HG1  DBU   8           HG1      DBU   8  -1.531   5.923  -4.936
   50    HG2  DBU   8           HG2      DBU   8  -2.313   7.334  -5.650
   51    HG3  DBU   8           HG3      DBU   8  -3.157   5.786  -5.609
   52    HB   BB9   9           HB2      BB9   9  -5.223   8.212   1.141
   53    H    TS9  10           HN1      TS9  10  -4.514   3.727   0.897
   54    HA   TS9  10           HA       TS9  10  -6.003   3.725   3.403
   55    HG3  TS9  10           HG3      TS9  10  -4.297   0.634   2.010
   56   HG21  TS9  10          HG21      TS9  10  -5.232   0.666   3.961
   57   HG22  TS9  10          HG22      TS9  10  -6.639   0.083   3.077
   58   HG23  TS9  10          HG23      TS9  10  -6.784   1.483   4.138
   59    HG1  TS9  10           HG1      TS9  10  -6.847   2.993   0.775
   60    HD2  TS9  10           HD2      TS9  10  -8.445   3.444   2.076
   61   HD11  TS9  10          HD11      TS9  10  -6.957   0.861  -0.235
   62   HD12  TS9  10          HD12      TS9  10  -8.599   1.251   0.277
   63   HD13  TS9  10          HD13      TS9  10  -7.626   0.123   1.220
   64    HB   BB9  11           HB       BB9  11  -1.884   3.086   6.491
   65    H    THR  12           H        THR  12  -1.087   1.528   2.289
   66    HA   THR  12           HA       THR  12   1.582   1.087   3.453
   67    HB   THR  12           HB       THR  12   1.793  -0.969   2.053
   68   HG21  THR  12          HG21      THR  12   0.378  -2.389   3.455
   69   HG22  THR  12          HG22      THR  12  -0.545  -0.979   3.972
   70   HG23  THR  12          HG23      THR  12   1.153  -1.137   4.425
   71    HB   BB9  13           HB       BB9  13   1.850   3.853  -1.282
   72    HC   BB9  13           HC       BB9  13   4.182   2.742  -1.761
   73    HB2  MH6  14           HB2      MH6  14   6.799  -0.419  -0.877
   74    HB3  MH6  14           HB3      MH6  14   7.631   0.902  -1.687
   75    HB   BB9  15           HB       BB9  15   8.887   2.859   3.777
   76    H    DHA  16           HN       DHA  16  10.377   0.089   0.550
   77    HB1  DHA  16           HB1      DHA  16  13.060   0.272   3.092
   78    HB2  DHA  16           HB2      DHA  16  14.170  -0.842   2.094
   79    HN1  NH2  17           HT1      DHA  16  13.745  -2.380  -0.962
   80    HN2  NH2  17           HT2      DHA  16  14.340  -1.819   0.532
  Start of MODEL    6
    1    HC3  QUA   0           HC3      QUA   0   0.266  -1.958  -2.415
    2    HC8  QUA   0           HC8      QUA   0  -4.594  -2.284   0.648
    3    H16  QUA   0           H16      QUA   0  -6.015  -0.814  -1.151
    4   HC71  QUA   0          HC71      QUA   0  -6.615  -2.887  -0.836
    5    H13  QUA   0           H13      QUA   0  -2.317  -2.423  -4.951
    6    H15  QUA   0           H15      QUA   0   0.382  -2.886  -4.845
    7    HC5  QUA   0           HC5      QUA   0  -4.188  -2.838  -4.221
    8   H141  QUA   0          H141      QUA   0  -0.679  -4.670  -3.782
    9   H142  QUA   0          H142      QUA   0  -1.197  -4.556  -5.463
   10   H143  QUA   0          H143      QUA   0  -2.396  -4.722  -4.180
   11    HC6  QUA   0           HC6      QUA   0  -6.226  -3.417  -3.220
   12    H    ILE   1           H        ILE   1  -4.324  -4.670  -0.695
   13    HA   ILE   1           HA       ILE   1  -6.109  -3.811   1.212
   14    HB   ILE   1           HB       ILE   1  -6.802  -6.128   1.992
   15   HG12  ILE   1          HG12      ILE   1  -6.354  -6.838  -0.915
   16   HG13  ILE   1          HG13      ILE   1  -5.269  -7.323   0.383
   17   HG21  ILE   1          HG21      ILE   1  -8.350  -4.466   1.059
   18   HG22  ILE   1          HG22      ILE   1  -8.825  -6.114   0.648
   19   HG23  ILE   1          HG23      ILE   1  -8.038  -5.096  -0.558
   20   HD11  ILE   1          HD11      ILE   1  -7.146  -8.528   1.441
   21   HD12  ILE   1          HD12      ILE   1  -6.728  -9.140  -0.159
   22   HD13  ILE   1          HD13      ILE   1  -8.150  -8.118   0.050
   23    H    ALA   2           H        ALA   2  -3.514  -5.809   0.080
   24    HA   ALA   2           HA       ALA   2  -1.976  -5.254   2.452
   25    HB1  ALA   2           HB1      ALA   2  -1.491  -7.587   3.003
   26    HB2  ALA   2           HB2      ALA   2  -2.643  -8.118   1.777
   27    HB3  ALA   2           HB3      ALA   2  -3.207  -7.227   3.190
   28    H    DHA   3           H        DHA   3  -0.152  -4.626   1.639
   29    HB1  DHA   3           HB1      DHA   3   0.744  -6.641  -1.338
   30    HB2  DHA   3           HB2      DHA   3   2.330  -5.685  -1.571
   31    H    ALA   4           H        ALA   4   3.383  -4.409  -0.952
   32    HA   ALA   4           HA       ALA   4   3.631  -2.218   1.009
   33    HB1  ALA   4           HB1      ALA   4   5.275  -3.943   1.466
   34    HB2  ALA   4           HB2      ALA   4   6.071  -2.491   0.859
   35    HB3  ALA   4           HB3      ALA   4   5.837  -3.879  -0.204
   36    H    SER   5           H        SER   5   3.825  -0.223   0.202
   37    HB2  SER   5           HB2      SER   5   5.774  -0.350  -2.951
   38    HB3  SER   5           HB3      SER   5   5.755   1.411  -3.027
   39    HB   BB9   6           HB       BB9   6   1.559  -0.472  -5.784
   40    H    THR   7           H        THR   7  -0.005   1.966  -2.284
   41    HA   THR   7           HA       THR   7  -2.363   2.196  -4.036
   42    HB   THR   7           HB       THR   7  -2.945   0.559  -2.358
   43    HG1  THR   7           HG1      THR   7  -4.373   2.435  -1.112
   44   HG21  THR   7          HG21      THR   7  -2.276   2.617  -0.255
   45   HG22  THR   7          HG22      THR   7  -1.227   1.268  -0.688
   46   HG23  THR   7          HG23      THR   7  -2.818   0.959   0.004
   47    H    DBU   8           H1       DBU   8  -3.837   3.954  -3.279
   48    HB   DBU   8           HB1      DBU   8  -3.143   7.874  -3.476
   49    HG1  DBU   8           HG1      DBU   8  -1.443   5.957  -4.941
   50    HG2  DBU   8           HG2      DBU   8  -2.223   7.373  -5.645
   51    HG3  DBU   8           HG3      DBU   8  -3.076   5.830  -5.600
   52    HB   BB9   9           HB2      BB9   9  -5.062   8.251   1.176
   53    H    TS9  10           HN1      TS9  10  -4.577   3.735   0.865
   54    HA   TS9  10           HA       TS9  10  -5.991   3.761   3.405
   55    HG3  TS9  10           HG3      TS9  10  -5.092   1.349   0.578
   56   HG21  TS9  10          HG21      TS9  10  -6.528   0.082   3.152
   57   HG22  TS9  10          HG22      TS9  10  -6.663   1.483   4.214
   58   HG23  TS9  10          HG23      TS9  10  -5.100   0.702   3.975
   59    HG1  TS9  10           HG1      TS9  10  -6.895   2.954   0.829
   60    HD2  TS9  10           HD2      TS9  10  -8.876   2.774   2.030
   61   HD11  TS9  10          HD11      TS9  10  -7.673   0.099   1.395
   62   HD12  TS9  10          HD12      TS9  10  -6.966   0.749  -0.084
   63   HD13  TS9  10          HD13      TS9  10  -8.604   1.199   0.380
   64    HB   BB9  11           HB       BB9  11  -1.828   3.258   6.464
   65    H    THR  12           H        THR  12  -1.131   1.469   2.340
   66    HA   THR  12           HA       THR  12   1.560   1.043   3.465
   67    HB   THR  12           HB       THR  12   1.741  -1.010   2.067
   68   HG21  THR  12          HG21      THR  12   1.087  -1.183   4.429
   69   HG22  THR  12          HG22      THR  12   0.293  -2.417   3.451
   70   HG23  THR  12          HG23      THR  12  -0.606  -0.992   3.973
   71    HB   BB9  13           HB       BB9  13   1.803   3.826  -1.265
   72    HC   BB9  13           HC       BB9  13   4.141   2.731  -1.748
   73    HB2  MH6  14           HB2      MH6  14   6.806  -0.389  -0.883
   74    HB3  MH6  14           HB3      MH6  14   7.602   0.949  -1.700
   75    HB   BB9  15           HB       BB9  15   8.889   2.877   3.760
   76    H    DHA  16           HN       DHA  16  10.392   0.153   0.518
   77    HB1  DHA  16           HB1      DHA  16  13.119   0.546   2.984
   78    HB2  DHA  16           HB2      DHA  16  14.249  -0.545   1.991
   79    HN1  NH2  17           HT1      DHA  16  13.905  -2.203  -0.916
   80    HN2  NH2  17           HT2      DHA  16  14.447  -1.519   0.553
  Start of MODEL    7
    1    HC3  QUA   0           HC3      QUA   0   0.280  -1.944  -2.383
    2    HC8  QUA   0           HC8      QUA   0  -4.552  -2.266   0.722
    3    H16  QUA   0           H16      QUA   0  -4.755  -0.211  -1.080
    4   HC71  QUA   0          HC71      QUA   0  -6.590  -2.864  -0.746
    5    H13  QUA   0           H13      QUA   0  -2.310  -2.399  -4.900
    6    H15  QUA   0           H15      QUA   0  -0.305  -2.123  -5.687
    7    HC5  QUA   0           HC5      QUA   0  -4.186  -2.832  -4.149
    8   H141  QUA   0          H141      QUA   0  -0.709  -4.682  -3.745
    9   H142  QUA   0          H142      QUA   0  -1.259  -4.559  -5.416
   10   H143  QUA   0          H143      QUA   0  -2.435  -4.698  -4.109
   11    HC6  QUA   0           HC6      QUA   0  -6.218  -3.406  -3.130
   12    H    ILE   1           H        ILE   1  -4.303  -4.655  -0.610
   13    HA   ILE   1           HA       ILE   1  -6.054  -3.781   1.305
   14    HB   ILE   1           HB       ILE   1  -6.869  -6.026   2.083
   15   HG12  ILE   1          HG12      ILE   1  -6.250  -6.855  -0.763
   16   HG13  ILE   1          HG13      ILE   1  -5.336  -7.377   0.647
   17   HG21  ILE   1          HG21      ILE   1  -8.846  -5.979   0.721
   18   HG22  ILE   1          HG22      ILE   1  -7.985  -5.147  -0.574
   19   HG23  ILE   1          HG23      ILE   1  -8.287  -4.323   0.956
   20   HD11  ILE   1          HD11      ILE   1  -6.817  -9.127   0.069
   21   HD12  ILE   1          HD12      ILE   1  -8.187  -8.024  -0.036
   22   HD13  ILE   1          HD13      ILE   1  -7.456  -8.374   1.531
   23    H    ALA   2           H        ALA   2  -3.524  -5.831   0.139
   24    HA   ALA   2           HA       ALA   2  -1.964  -5.322   2.511
   25    HB1  ALA   2           HB1      ALA   2  -3.197  -7.302   3.216
   26    HB2  ALA   2           HB2      ALA   2  -1.487  -7.675   2.999
   27    HB3  ALA   2           HB3      ALA   2  -2.658  -8.163   1.775
   28    H    DHA   3           H        DHA   3  -0.160  -4.651   1.671
   29    HB1  DHA   3           HB1      DHA   3   0.718  -6.639  -1.330
   30    HB2  DHA   3           HB2      DHA   3   2.295  -5.672  -1.576
   31    H    ALA   4           H        ALA   4   3.339  -4.375  -0.973
   32    HA   ALA   4           HA       ALA   4   3.593  -2.194   0.998
   33    HB1  ALA   4           HB1      ALA   4   5.219  -3.976   1.432
   34    HB2  ALA   4           HB2      ALA   4   6.008  -2.478   0.936
   35    HB3  ALA   4           HB3      ALA   4   5.835  -3.807  -0.212
   36    H    SER   5           H        SER   5   3.810  -0.205   0.190
   37    HB2  SER   5           HB2      SER   5   5.767  -0.350  -2.969
   38    HB3  SER   5           HB3      SER   5   5.775   1.412  -3.032
   39    HB   BB9   6           HB       BB9   6   1.546  -0.454  -5.783
   40    H    THR   7           H        THR   7   0.030   2.088  -2.333
   41    HA   THR   7           HA       THR   7  -2.329   2.304  -4.080
   42    HB   THR   7           HB       THR   7  -2.925   0.668  -2.417
   43    HG1  THR   7           HG1      THR   7  -4.779   1.665  -2.335
   44   HG21  THR   7          HG21      THR   7  -2.200   2.700  -0.303
   45   HG22  THR   7          HG22      THR   7  -1.205   1.311  -0.738
   46   HG23  THR   7          HG23      THR   7  -2.806   1.065  -0.043
   47    H    DBU   8           H1       DBU   8  -3.811   4.051  -3.322
   48    HB   DBU   8           HB1      DBU   8  -3.161   7.987  -3.408
   49    HG1  DBU   8           HG1      DBU   8  -3.001   5.985  -5.579
   50    HG2  DBU   8           HG2      DBU   8  -1.387   6.166  -4.890
   51    HG3  DBU   8           HG3      DBU   8  -2.213   7.563  -5.580
   52    HB   BB9   9           HB2      BB9   9  -5.210   8.194   1.200
   53    H    TS9  10           HN1      TS9  10  -4.554   3.706   0.799
   54    HA   TS9  10           HA       TS9  10  -6.060   3.634   3.288
   55    HG3  TS9  10           HG3      TS9  10  -4.472   0.452   1.628
   56   HG21  TS9  10          HG21      TS9  10  -5.078   0.481   3.667
   57   HG22  TS9  10          HG22      TS9  10  -6.587  -0.021   2.910
   58   HG23  TS9  10          HG23      TS9  10  -6.581   1.308   4.070
   59    HG1  TS9  10           HG1      TS9  10  -6.992   2.947   0.764
   60    HD2  TS9  10           HD2      TS9  10  -8.982   2.369   1.995
   61   HD11  TS9  10          HD11      TS9  10  -7.635   0.023   1.085
   62   HD12  TS9  10          HD12      TS9  10  -6.992   0.834  -0.342
   63   HD13  TS9  10          HD13      TS9  10  -8.639   1.164   0.193
   64    HB   BB9  11           HB       BB9  11  -2.004   3.025   6.463
   65    H    THR  12           H        THR  12  -1.097   1.513   2.271
   66    HA   THR  12           HA       THR  12   1.562   1.109   3.473
   67    HB   THR  12           HB       THR  12   1.812  -0.943   2.055
   68   HG21  THR  12          HG21      THR  12   1.199  -1.098   4.442
   69   HG22  THR  12          HG22      THR  12   0.476  -2.391   3.485
   70   HG23  THR  12          HG23      THR  12  -0.505  -1.017   3.994
   71    HB   BB9  13           HB       BB9  13   1.855   3.877  -1.256
   72    HC   BB9  13           HC       BB9  13   4.179   2.748  -1.751
   73    HB2  MH6  14           HB2      MH6  14   6.793  -0.418  -0.897
   74    HB3  MH6  14           HB3      MH6  14   7.615   0.907  -1.708
   75    HB   BB9  15           HB       BB9  15   8.942   2.787   3.752
   76    H    DHA  16           HN       DHA  16  10.378   0.049   0.491
   77    HB1  DHA  16           HB1      DHA  16  13.217   0.608   2.787
   78    HB2  DHA  16           HB2      DHA  16  14.292  -0.574   1.839
   79    HN1  NH2  17           HT1      DHA  16  13.782  -2.504  -0.870
   80    HN2  NH2  17           HT2      DHA  16  14.407  -1.684   0.493
  Start of MODEL    8
    1    HC3  QUA   0           HC3      QUA   0   0.338  -2.035  -2.393
    2    HC8  QUA   0           HC8      QUA   0  -4.563  -2.226   0.615
    3    H16  QUA   0           H16      QUA   0  -6.061  -0.862  -1.119
    4   HC71  QUA   0          HC71      QUA   0  -6.567  -2.891  -0.868
    5    H13  QUA   0           H13      QUA   0  -2.208  -2.616  -4.943
    6    H15  QUA   0           H15      QUA   0   0.554  -2.863  -4.376
    7    HC5  QUA   0           HC5      QUA   0  -4.094  -2.990  -4.220
    8   H141  QUA   0          H141      QUA   0  -2.273  -4.878  -4.031
    9   H142  QUA   0          H142      QUA   0  -0.549  -4.792  -3.673
   10   H143  QUA   0          H143      QUA   0  -1.104  -4.765  -5.347
   11    HC6  QUA   0           HC6      QUA   0  -6.147  -3.525  -3.221
   12    H    ILE   1           H        ILE   1  -4.290  -4.687  -0.649
   13    HA   ILE   1           HA       ILE   1  -6.017  -3.709   1.249
   14    HB   ILE   1           HB       ILE   1  -6.732  -5.988   2.143
   15   HG12  ILE   1          HG12      ILE   1  -6.452  -6.806  -0.754
   16   HG13  ILE   1          HG13      ILE   1  -5.279  -7.246   0.481
   17   HG21  ILE   1          HG21      ILE   1  -8.276  -4.315   1.217
   18   HG22  ILE   1          HG22      ILE   1  -8.802  -5.963   0.871
   19   HG23  ILE   1          HG23      ILE   1  -8.036  -4.998  -0.392
   20   HD11  ILE   1          HD11      ILE   1  -8.174  -8.043   0.363
   21   HD12  ILE   1          HD12      ILE   1  -7.102  -8.378   1.723
   22   HD13  ILE   1          HD13      ILE   1  -6.765  -9.079   0.139
   23    H    ALA   2           H        ALA   2  -3.584  -5.991   0.205
   24    HA   ALA   2           HA       ALA   2  -1.970  -5.321   2.530
   25    HB1  ALA   2           HB1      ALA   2  -1.468  -7.662   3.056
   26    HB2  ALA   2           HB2      ALA   2  -2.646  -8.183   1.850
   27    HB3  ALA   2           HB3      ALA   2  -3.179  -7.298   3.281
   28    H    DHA   3           H        DHA   3  -0.173  -4.663   1.690
   29    HB1  DHA   3           HB1      DHA   3   0.720  -6.671  -1.294
   30    HB2  DHA   3           HB2      DHA   3   2.286  -5.687  -1.551
   31    H    ALA   4           H        ALA   4   3.314  -4.371  -0.959
   32    HA   ALA   4           HA       ALA   4   3.545  -2.175   0.998
   33    HB1  ALA   4           HB1      ALA   4   5.957  -2.445   0.964
   34    HB2  ALA   4           HB2      ALA   4   5.813  -3.768  -0.192
   35    HB3  ALA   4           HB3      ALA   4   5.182  -3.954   1.445
   36    H    SER   5           H        SER   5   3.778  -0.187   0.182
   37    HB2  SER   5           HB2      SER   5   5.739  -0.354  -2.972
   38    HB3  SER   5           HB3      SER   5   5.756   1.408  -3.039
   39    HB   BB9   6           HB       BB9   6   1.521  -0.430  -5.799
   40    H    THR   7           H        THR   7  -0.001   2.052  -2.311
   41    HA   THR   7           HA       THR   7  -2.366   2.298  -4.049
   42    HB   THR   7           HB       THR   7  -2.951   0.651  -2.389
   43    HG1  THR   7           HG1      THR   7  -4.782   1.647  -1.678
   44   HG21  THR   7          HG21      THR   7  -2.216   2.676  -0.273
   45   HG22  THR   7          HG22      THR   7  -1.220   1.291  -0.719
   46   HG23  THR   7          HG23      THR   7  -2.817   1.038  -0.014
   47    H    DBU   8           H1       DBU   8  -3.844   4.045  -3.244
   48    HB   DBU   8           HB1      DBU   8  -3.170   7.976  -3.379
   49    HG1  DBU   8           HG1      DBU   8  -1.462   6.103  -4.889
   50    HG2  DBU   8           HG2      DBU   8  -2.251   7.531  -5.560
   51    HG3  DBU   8           HG3      DBU   8  -3.093   5.982  -5.548
   52    HB   BB9   9           HB2      BB9   9  -5.063   8.254   1.285
   53    H    TS9  10           HN1      TS9  10  -4.594   3.751   0.855
   54    HA   TS9  10           HA       TS9  10  -6.051   3.704   3.369
   55    HG3  TS9  10           HG3      TS9  10  -3.995   1.723   1.532
   56   HG21  TS9  10          HG21      TS9  10  -6.629   0.050   2.988
   57   HG22  TS9  10          HG22      TS9  10  -6.778   1.424   4.082
   58   HG23  TS9  10          HG23      TS9  10  -5.219   0.630   3.868
   59    HG1  TS9  10           HG1      TS9  10  -6.886   2.972   0.717
   60    HD2  TS9  10           HD2      TS9  10  -8.564   3.363   1.968
   61   HD11  TS9  10          HD11      TS9  10  -8.596   1.281   0.160
   62   HD12  TS9  10          HD12      TS9  10  -7.797   0.148   1.249
   63   HD13  TS9  10          HD13      TS9  10  -6.955   0.739  -0.182
   64    HB   BB9  11           HB       BB9  11  -1.961   3.042   6.493
   65    H    THR  12           H        THR  12  -1.120   1.546   2.276
   66    HA   THR  12           HA       THR  12   1.547   1.107   3.447
   67    HB   THR  12           HB       THR  12   1.776  -0.940   2.043
   68   HG21  THR  12          HG21      THR  12   0.360  -2.376   3.426
   69   HG22  THR  12          HG22      THR  12  -0.570  -0.971   3.949
   70   HG23  THR  12          HG23      THR  12   1.127  -1.125   4.405
   71    HB   BB9  13           HB       BB9  13   1.837   3.901  -1.267
   72    HC   BB9  13           HC       BB9  13   4.152   2.755  -1.775
   73    HB2  MH6  14           HB2      MH6  14   6.751  -0.419  -0.890
   74    HB3  MH6  14           HB3      MH6  14   7.591   0.889  -1.710
   75    HB   BB9  15           HB       BB9  15   8.923   2.889   3.710
   76    H    DHA  16           HN       DHA  16  10.297  -0.022   0.558
   77    HB1  DHA  16           HB1      DHA  16  13.126   0.377   2.907
   78    HB2  DHA  16           HB2      DHA  16  14.150  -0.878   1.987
   79    HN1  NH2  17           HT1      DHA  16  13.491  -2.790  -0.804
   80    HN2  NH2  17           HT2      DHA  16  14.198  -2.051   0.558
  Start of MODEL    9
    1    HC3  QUA   0           HC3      QUA   0   0.300  -1.963  -2.361
    2    HC8  QUA   0           HC8      QUA   0  -4.565  -2.188   0.701
    3    H16  QUA   0           H16      QUA   0  -4.588  -0.056  -0.857
    4   HC71  QUA   0          HC71      QUA   0  -6.591  -2.784  -0.772
    5    H13  QUA   0           H13      QUA   0  -2.283  -2.366  -4.901
    6    H15  QUA   0           H15      QUA   0   0.439  -2.873  -4.630
    7    HC5  QUA   0           HC5      QUA   0  -4.174  -2.755  -4.168
    8   H141  QUA   0          H141      QUA   0  -0.712  -4.663  -3.736
    9   H142  QUA   0          H142      QUA   0  -1.238  -4.533  -5.415
   10   H143  QUA   0          H143      QUA   0  -2.432  -4.663  -4.123
   11    HC6  QUA   0           HC6      QUA   0  -6.219  -3.306  -3.159
   12    H    ILE   1           H        ILE   1  -4.309  -4.581  -0.636
   13    HA   ILE   1           HA       ILE   1  -6.021  -3.695   1.292
   14    HB   ILE   1           HB       ILE   1  -6.870  -5.986   2.025
   15   HG12  ILE   1          HG12      ILE   1  -6.517  -6.595  -0.921
   16   HG13  ILE   1          HG13      ILE   1  -5.497  -7.255   0.353
   17   HG21  ILE   1          HG21      ILE   1  -8.289  -4.151   1.186
   18   HG22  ILE   1          HG22      ILE   1  -8.924  -5.741   0.767
   19   HG23  ILE   1          HG23      ILE   1  -8.095  -4.774  -0.451
   20   HD11  ILE   1          HD11      ILE   1  -7.136  -8.880  -0.293
   21   HD12  ILE   1          HD12      ILE   1  -8.443  -7.730  -0.022
   22   HD13  ILE   1          HD13      ILE   1  -7.492  -8.319   1.341
   23    H    ALA   2           H        ALA   2  -3.495  -5.649   0.066
   24    HA   ALA   2           HA       ALA   2  -1.977  -5.360   2.482
   25    HB1  ALA   2           HB1      ALA   2  -1.599  -7.746   2.884
   26    HB2  ALA   2           HB2      ALA   2  -2.771  -8.143   1.626
   27    HB3  ALA   2           HB3      ALA   2  -3.296  -7.316   3.093
   28    H    DHA   3           H        DHA   3  -0.171  -4.687   1.652
   29    HB1  DHA   3           HB1      DHA   3   0.733  -6.674  -1.341
   30    HB2  DHA   3           HB2      DHA   3   2.312  -5.706  -1.575
   31    H    ALA   4           H        ALA   4   3.361  -4.422  -0.947
   32    HA   ALA   4           HA       ALA   4   3.573  -2.215   1.001
   33    HB1  ALA   4           HB1      ALA   4   5.228  -3.945   1.469
   34    HB2  ALA   4           HB2      ALA   4   6.006  -2.466   0.905
   35    HB3  ALA   4           HB3      ALA   4   5.822  -3.838  -0.188
   36    H    SER   5           H        SER   5   3.787  -0.223   0.187
   37    HB2  SER   5           HB2      SER   5   5.771  -0.368  -2.944
   38    HB3  SER   5           HB3      SER   5   5.762   1.393  -3.028
   39    HB   BB9   6           HB       BB9   6   1.587  -0.456  -5.834
   40    H    THR   7           H        THR   7  -0.010   1.983  -2.349
   41    HA   THR   7           HA       THR   7  -2.352   2.215  -4.121
   42    HB   THR   7           HB       THR   7  -2.941   0.569  -2.454
   43    HG1  THR   7           HG1      THR   7  -4.532   2.169  -3.002
   44   HG21  THR   7          HG21      THR   7  -2.309   2.620  -0.332
   45   HG22  THR   7          HG22      THR   7  -1.239   1.288  -0.766
   46   HG23  THR   7          HG23      THR   7  -2.834   0.955  -0.091
   47    H    DBU   8           H1       DBU   8  -3.864   3.946  -3.281
   48    HB   DBU   8           HB1      DBU   8  -3.222   7.877  -3.488
   49    HG1  DBU   8           HG1      DBU   8  -3.195   5.853  -5.627
   50    HG2  DBU   8           HG2      DBU   8  -1.548   5.971  -5.006
   51    HG3  DBU   8           HG3      DBU   8  -2.340   7.396  -5.678
   52    HB   BB9   9           HB2      BB9   9  -4.988   8.214   1.230
   53    H    TS9  10           HN1      TS9  10  -4.515   3.704   0.848
   54    HA   TS9  10           HA       TS9  10  -6.005   3.683   3.345
   55    HG3  TS9  10           HG3      TS9  10  -4.234   0.685   1.818
   56   HG21  TS9  10          HG21      TS9  10  -6.582   1.366   4.130
   57   HG22  TS9  10          HG22      TS9  10  -5.083   0.518   3.748
   58   HG23  TS9  10          HG23      TS9  10  -6.592   0.032   2.980
   59    HG1  TS9  10           HG1      TS9  10  -6.941   3.015   0.837
   60    HD2  TS9  10           HD2      TS9  10  -8.669   3.120   2.110
   61   HD11  TS9  10          HD11      TS9  10  -7.589   0.087   1.105
   62   HD12  TS9  10          HD12      TS9  10  -6.960   0.933  -0.309
   63   HD13  TS9  10          HD13      TS9  10  -8.606   1.241   0.243
   64    HB   BB9  11           HB       BB9  11  -1.962   2.987   6.526
   65    H    THR  12           H        THR  12  -1.093   1.500   2.318
   66    HA   THR  12           HA       THR  12   1.581   1.086   3.478
   67    HB   THR  12           HB       THR  12   1.803  -0.986   2.103
   68   HG21  THR  12          HG21      THR  12  -0.535  -1.004   4.021
   69   HG22  THR  12          HG22      THR  12   1.163  -1.132   4.478
   70   HG23  THR  12          HG23      THR  12   0.410  -2.406   3.520
   71    HB   BB9  13           HB       BB9  13   1.752   3.777  -1.309
   72    HC   BB9  13           HC       BB9  13   4.120   2.725  -1.768
   73    HB2  MH6  14           HB2      MH6  14   6.773  -0.398  -0.856
   74    HB3  MH6  14           HB3      MH6  14   7.596   0.917  -1.682
   75    HB   BB9  15           HB       BB9  15   8.864   2.970   3.733
   76    H    DHA  16           HN       DHA  16  10.333   0.107   0.577
   77    HB1  DHA  16           HB1      DHA  16  13.178   0.694   2.865
   78    HB2  DHA  16           HB2      DHA  16  14.241  -0.545   1.970
   79    HN1  NH2  17           HT1      DHA  16  13.623  -2.584  -0.739
   80    HN2  NH2  17           HT2      DHA  16  14.319  -1.764   0.581
  Start of MODEL   10
    1    HC3  QUA   0           HC3      QUA   0   0.320  -2.001  -2.420
    2    HC8  QUA   0           HC8      QUA   0  -4.573  -2.142   0.600
    3    H16  QUA   0           H16      QUA   0  -6.126  -0.725  -0.917
    4   HC71  QUA   0          HC71      QUA   0  -6.591  -2.745  -0.884
    5    H13  QUA   0           H13      QUA   0  -2.255  -2.453  -4.973
    6    H15  QUA   0           H15      QUA   0  -0.389  -1.648  -5.509
    7    HC5  QUA   0           HC5      QUA   0  -4.140  -2.794  -4.254
    8   H141  QUA   0          H141      QUA   0  -0.612  -4.697  -3.806
    9   H142  QUA   0          H142      QUA   0  -1.251  -4.618  -5.448
   10   H143  QUA   0          H143      QUA   0  -2.353  -4.736  -4.076
   11    HC6  QUA   0           HC6      QUA   0  -6.199  -3.310  -3.259
   12    H    ILE   1           H        ILE   1  -4.323  -4.553  -0.690
   13    HA   ILE   1           HA       ILE   1  -6.084  -3.638   1.185
   14    HB   ILE   1           HB       ILE   1  -6.927  -5.915   1.950
   15   HG12  ILE   1          HG12      ILE   1  -6.467  -6.614  -0.961
   16   HG13  ILE   1          HG13      ILE   1  -5.483  -7.218   0.367
   17   HG21  ILE   1          HG21      ILE   1  -8.339  -4.124   0.996
   18   HG22  ILE   1          HG22      ILE   1  -8.944  -5.741   0.638
   19   HG23  ILE   1          HG23      ILE   1  -8.096  -4.823  -0.605
   20   HD11  ILE   1          HD11      ILE   1  -7.048  -8.904  -0.232
   21   HD12  ILE   1          HD12      ILE   1  -8.393  -7.768  -0.145
   22   HD13  ILE   1          HD13      ILE   1  -7.542  -8.242   1.326
   23    H    ALA   2           H        ALA   2  -3.563  -5.701   0.062
   24    HA   ALA   2           HA       ALA   2  -2.051  -5.257   2.472
   25    HB1  ALA   2           HB1      ALA   2  -2.779  -8.089   1.720
   26    HB2  ALA   2           HB2      ALA   2  -3.361  -7.213   3.136
   27    HB3  ALA   2           HB3      ALA   2  -1.650  -7.612   2.988
   28    H    DHA   3           H        DHA   3  -0.201  -4.654   1.692
   29    HB1  DHA   3           HB1      DHA   3   0.726  -6.685  -1.266
   30    HB2  DHA   3           HB2      DHA   3   2.310  -5.724  -1.495
   31    H    ALA   4           H        ALA   4   3.344  -4.416  -0.888
   32    HA   ALA   4           HA       ALA   4   3.543  -2.193   1.042
   33    HB1  ALA   4           HB1      ALA   4   5.186  -3.956   1.513
   34    HB2  ALA   4           HB2      ALA   4   5.959  -2.449   1.020
   35    HB3  ALA   4           HB3      ALA   4   5.823  -3.786  -0.122
   36    H    SER   5           H        SER   5   3.825  -0.203   0.225
   37    HB2  SER   5           HB2      SER   5   5.761  -0.398  -2.928
   38    HB3  SER   5           HB3      SER   5   5.762   1.361  -3.032
   39    HB   BB9   6           HB       BB9   6   1.551  -0.501  -5.769
   40    H    THR   7           H        THR   7  -0.012   1.932  -2.265
   41    HA   THR   7           HA       THR   7  -2.403   2.089  -3.983
   42    HB   THR   7           HB       THR   7  -2.926   0.533  -2.219
   43    HG1  THR   7           HG1      THR   7  -4.087   3.016  -1.465
   44   HG21  THR   7          HG21      THR   7  -2.169   2.685  -0.240
   45   HG22  THR   7          HG22      THR   7  -1.173   1.283  -0.624
   46   HG23  THR   7          HG23      THR   7  -2.752   1.063   0.129
   47    H    DBU   8           H1       DBU   8  -3.899   3.844  -3.197
   48    HB   DBU   8           HB1      DBU   8  -3.329   7.776  -3.540
   49    HG1  DBU   8           HG1      DBU   8  -3.270   5.648  -5.597
   50    HG2  DBU   8           HG2      DBU   8  -1.620   5.914  -5.038
   51    HG3  DBU   8           HG3      DBU   8  -2.533   7.243  -5.749
   52    HB   BB9   9           HB2      BB9   9  -4.999   8.204   1.208
   53    H    TS9  10           HN1      TS9  10  -4.531   3.689   0.898
   54    HA   TS9  10           HA       TS9  10  -6.000   3.735   3.410
   55    HG3  TS9  10           HG3      TS9  10  -4.363   1.826   1.041
   56   HG21  TS9  10          HG21      TS9  10  -6.980   1.548   4.075
   57   HG22  TS9  10          HG22      TS9  10  -5.426   0.715   4.040
   58   HG23  TS9  10          HG23      TS9  10  -6.770   0.116   3.070
   59    HG1  TS9  10           HG1      TS9  10  -6.741   2.893   0.609
   60    HD2  TS9  10           HD2      TS9  10  -8.560   2.309   2.689
   61   HD11  TS9  10          HD11      TS9  10  -8.511   1.412   0.040
   62   HD12  TS9  10          HD12      TS9  10  -8.282   0.469   1.512
   63   HD13  TS9  10          HD13      TS9  10  -7.062   0.429   0.240
   64    HB   BB9  11           HB       BB9  11  -1.961   2.877   6.548
   65    H    THR  12           H        THR  12  -1.093   1.524   2.291
   66    HA   THR  12           HA       THR  12   1.565   1.051   3.466
   67    HB   THR  12           HB       THR  12   1.789  -0.986   2.041
   68   HG21  THR  12          HG21      THR  12   1.138  -1.194   4.404
   69   HG22  THR  12          HG22      THR  12   0.366  -2.431   3.410
   70   HG23  THR  12          HG23      THR  12  -0.558  -1.028   3.948
   71    HB   BB9  13           HB       BB9  13   1.863   3.899  -1.212
   72    HC   BB9  13           HC       BB9  13   4.135   2.719  -1.781
   73    HB2  MH6  14           HB2      MH6  14   6.774  -0.410  -0.844
   74    HB3  MH6  14           HB3      MH6  14   7.608   0.878  -1.701
   75    HB   BB9  15           HB       BB9  15   8.972   3.044   3.636
   76    H    DHA  16           HN       DHA  16  10.381   0.099   0.548
   77    HB1  DHA  16           HB1      DHA  16  13.157   0.602   2.938
   78    HB2  DHA  16           HB2      DHA  16  14.218  -0.638   2.052
   79    HN1  NH2  17           HT1      DHA  16  13.741  -2.586  -0.650
   80    HN2  NH2  17           HT2      DHA  16  14.341  -1.776   0.729
  Start of MODEL   11
    1    HC3  QUA   0           HC3      QUA   0   0.274  -1.974  -2.402
    2    HC8  QUA   0           HC8      QUA   0  -4.562  -2.301   0.695
    3    H16  QUA   0           H16      QUA   0  -6.221  -0.892  -0.515
    4   HC71  QUA   0          HC71      QUA   0  -6.596  -2.914  -0.775
    5    H13  QUA   0           H13      QUA   0  -2.318  -2.495  -4.918
    6    H15  QUA   0           H15      QUA   0   0.256  -2.916  -5.164
    7    HC5  QUA   0           HC5      QUA   0  -4.182  -2.916  -4.169
    8   H141  QUA   0          H141      QUA   0  -2.345  -4.786  -4.084
    9   H142  QUA   0          H142      QUA   0  -0.616  -4.693  -3.747
   10   H143  QUA   0          H143      QUA   0  -1.194  -4.618  -5.412
   11    HC6  QUA   0           HC6      QUA   0  -6.212  -3.490  -3.150
   12    H    ILE   1           H        ILE   1  -4.318  -4.719  -0.640
   13    HA   ILE   1           HA       ILE   1  -6.025  -3.785   1.304
   14    HB   ILE   1           HB       ILE   1  -6.748  -6.040   2.180
   15   HG12  ILE   1          HG12      ILE   1  -6.371  -6.939  -0.682
   16   HG13  ILE   1          HG13      ILE   1  -5.228  -7.326   0.600
   17   HG21  ILE   1          HG21      ILE   1  -7.998  -5.178  -0.425
   18   HG22  ILE   1          HG22      ILE   1  -8.273  -4.406   1.137
   19   HG23  ILE   1          HG23      ILE   1  -8.782  -6.075   0.876
   20   HD11  ILE   1          HD11      ILE   1  -7.067  -8.450   1.822
   21   HD12  ILE   1          HD12      ILE   1  -6.680  -9.189   0.268
   22   HD13  ILE   1          HD13      ILE   1  -8.109  -8.168   0.427
   23    H    ALA   2           H        ALA   2  -3.565  -5.998   0.180
   24    HA   ALA   2           HA       ALA   2  -1.951  -5.405   2.524
   25    HB1  ALA   2           HB1      ALA   2  -3.204  -7.426   3.159
   26    HB2  ALA   2           HB2      ALA   2  -1.472  -7.729   3.030
   27    HB3  ALA   2           HB3      ALA   2  -2.557  -8.256   1.743
   28    H    DHA   3           H        DHA   3  -0.153  -4.716   1.699
   29    HB1  DHA   3           HB1      DHA   3   0.753  -6.665  -1.318
   30    HB2  DHA   3           HB2      DHA   3   2.308  -5.663  -1.565
   31    H    ALA   4           H        ALA   4   3.329  -4.362  -0.949
   32    HA   ALA   4           HA       ALA   4   3.527  -2.158   1.000
   33    HB1  ALA   4           HB1      ALA   4   5.947  -2.401   0.970
   34    HB2  ALA   4           HB2      ALA   4   5.812  -3.748  -0.161
   35    HB3  ALA   4           HB3      ALA   4   5.179  -3.906   1.477
   36    H    SER   5           H        SER   5   3.819  -0.169   0.189
   37    HB2  SER   5           HB2      SER   5   5.750  -0.346  -2.969
   38    HB3  SER   5           HB3      SER   5   5.756   1.416  -3.047
   39    HB   BB9   6           HB       BB9   6   1.542  -0.451  -5.809
   40    H    THR   7           H        THR   7   0.000   2.010  -2.319
   41    HA   THR   7           HA       THR   7  -2.331   2.317  -4.087
   42    HB   THR   7           HB       THR   7  -2.996   0.658  -2.472
   43    HG1  THR   7           HG1      THR   7  -4.097   3.084  -1.502
   44   HG21  THR   7          HG21      THR   7  -1.259   1.254  -0.764
   45   HG22  THR   7          HG22      THR   7  -2.864   0.955  -0.099
   46   HG23  THR   7          HG23      THR   7  -2.279   2.609  -0.283
   47    H    DBU   8           H1       DBU   8  -3.775   4.092  -3.287
   48    HB   DBU   8           HB1      DBU   8  -2.980   7.998  -3.340
   49    HG1  DBU   8           HG1      DBU   8  -1.317   6.090  -4.861
   50    HG2  DBU   8           HG2      DBU   8  -2.051   7.552  -5.517
   51    HG3  DBU   8           HG3      DBU   8  -2.945   6.034  -5.538
   52    HB   BB9   9           HB2      BB9   9  -4.909   8.242   1.319
   53    H    TS9  10           HN1      TS9  10  -4.577   3.734   0.799
   54    HA   TS9  10           HA       TS9  10  -6.059   3.670   3.294
   55    HG3  TS9  10           HG3      TS9  10  -3.954   1.336   1.746
   56   HG21  TS9  10          HG21      TS9  10  -6.648   0.030   2.889
   57   HG22  TS9  10          HG22      TS9  10  -6.745   1.387   4.010
   58   HG23  TS9  10          HG23      TS9  10  -5.209   0.560   3.754
   59    HG1  TS9  10           HG1      TS9  10  -6.882   2.981   0.667
   60    HD2  TS9  10           HD2      TS9  10  -8.398   3.405   2.061
   61   HD11  TS9  10          HD11      TS9  10  -6.933   0.881  -0.413
   62   HD12  TS9  10          HD12      TS9  10  -8.584   1.200   0.113
   63   HD13  TS9  10          HD13      TS9  10  -7.574   0.074   1.017
   64    HB   BB9  11           HB       BB9  11  -2.030   2.962   6.486
   65    H    THR  12           H        THR  12  -1.120   1.539   2.261
   66    HA   THR  12           HA       THR  12   1.541   1.111   3.446
   67    HB   THR  12           HB       THR  12   1.777  -0.944   2.044
   68   HG21  THR  12          HG21      THR  12  -0.557  -0.991   3.965
   69   HG22  THR  12          HG22      THR  12   1.143  -1.099   4.423
   70   HG23  THR  12          HG23      THR  12   0.406  -2.379   3.461
   71    HB   BB9  13           HB       BB9  13   1.805   3.879  -1.288
   72    HC   BB9  13           HC       BB9  13   4.137   2.760  -1.788
   73    HB2  MH6  14           HB2      MH6  14   6.762  -0.392  -0.887
   74    HB3  MH6  14           HB3      MH6  14   7.593   0.921  -1.711
   75    HB   BB9  15           HB       BB9  15   8.890   2.917   3.719
   76    H    DHA  16           HN       DHA  16  10.340   0.070   0.561
   77    HB1  DHA  16           HB1      DHA  16  13.055   0.436   3.045
   78    HB2  DHA  16           HB2      DHA  16  14.144  -0.745   2.112
   79    HN1  NH2  17           HT1      DHA  16  13.744  -2.509  -0.731
   80    HN2  NH2  17           HT2      DHA  16  14.307  -1.791   0.713
  Start of MODEL   12
    1    HC3  QUA   0           HC3      QUA   0   0.300  -1.995  -2.423
    2    HC8  QUA   0           HC8      QUA   0  -4.575  -2.154   0.621
    3    H16  QUA   0           H16      QUA   0  -4.681   0.007  -0.180
    4   HC71  QUA   0          HC71      QUA   0  -6.596  -2.782  -0.843
    5    H13  QUA   0           H13      QUA   0  -2.286  -2.455  -4.963
    6    H15  QUA   0           H15      QUA   0   0.180  -2.896  -5.366
    7    HC5  QUA   0           HC5      QUA   0  -4.171  -2.803  -4.235
    8   H141  QUA   0          H141      QUA   0  -2.404  -4.738  -4.158
    9   H142  QUA   0          H142      QUA   0  -0.693  -4.703  -3.735
   10   H143  QUA   0          H143      QUA   0  -1.183  -4.615  -5.425
   11    HC6  QUA   0           HC6      QUA   0  -6.220  -3.334  -3.225
   12    H    ILE   1           H        ILE   1  -4.310  -4.575  -0.692
   13    HA   ILE   1           HA       ILE   1  -6.062  -3.678   1.223
   14    HB   ILE   1           HB       ILE   1  -6.718  -6.043   2.018
   15   HG12  ILE   1          HG12      ILE   1  -6.521  -6.601  -0.950
   16   HG13  ILE   1          HG13      ILE   1  -5.341  -7.171   0.224
   17   HG21  ILE   1          HG21      ILE   1  -8.132  -4.881  -0.378
   18   HG22  ILE   1          HG22      ILE   1  -8.275  -4.278   1.272
   19   HG23  ILE   1          HG23      ILE   1  -8.841  -5.900   0.875
   20   HD11  ILE   1          HD11      ILE   1  -7.152  -8.403   1.373
   21   HD12  ILE   1          HD12      ILE   1  -6.875  -8.937  -0.285
   22   HD13  ILE   1          HD13      ILE   1  -8.256  -7.905   0.090
   23    H    ALA   2           H        ALA   2  -3.607  -5.936   0.145
   24    HA   ALA   2           HA       ALA   2  -2.007  -5.284   2.482
   25    HB1  ALA   2           HB1      ALA   2  -2.633  -8.155   1.800
   26    HB2  ALA   2           HB2      ALA   2  -3.264  -7.271   3.190
   27    HB3  ALA   2           HB3      ALA   2  -1.535  -7.595   3.061
   28    H    DHA   3           H        DHA   3  -0.170  -4.679   1.693
   29    HB1  DHA   3           HB1      DHA   3   0.719  -6.675  -1.301
   30    HB2  DHA   3           HB2      DHA   3   2.297  -5.708  -1.541
   31    H    ALA   4           H        ALA   4   3.338  -4.407  -0.934
   32    HA   ALA   4           HA       ALA   4   3.562  -2.206   1.020
   33    HB1  ALA   4           HB1      ALA   4   5.979  -2.480   0.982
   34    HB2  ALA   4           HB2      ALA   4   5.825  -3.818  -0.156
   35    HB3  ALA   4           HB3      ALA   4   5.192  -3.978   1.483
   36    H    SER   5           H        SER   5   3.825  -0.216   0.208
   37    HB2  SER   5           HB2      SER   5   5.770  -0.375  -2.944
   38    HB3  SER   5           HB3      SER   5   5.761   1.385  -3.032
   39    HB   BB9   6           HB       BB9   6   1.558  -0.474  -5.790
   40    H    THR   7           H        THR   7  -0.012   1.936  -2.276
   41    HA   THR   7           HA       THR   7  -2.372   2.175  -4.026
   42    HB   THR   7           HB       THR   7  -2.957   0.551  -2.337
   43    HG1  THR   7           HG1      THR   7  -4.819   1.529  -2.210
   44   HG21  THR   7          HG21      THR   7  -2.823   0.962   0.024
   45   HG22  THR   7          HG22      THR   7  -2.267   2.613  -0.242
   46   HG23  THR   7          HG23      THR   7  -1.230   1.253  -0.671
   47    H    DBU   8           H1       DBU   8  -3.839   3.940  -3.252
   48    HB   DBU   8           HB1      DBU   8  -3.130   7.860  -3.440
   49    HG1  DBU   8           HG1      DBU   8  -2.206   7.369  -5.609
   50    HG2  DBU   8           HG2      DBU   8  -3.054   5.824  -5.574
   51    HG3  DBU   8           HG3      DBU   8  -1.427   5.951  -4.909
   52    HB   BB9   9           HB2      BB9   9  -5.066   8.219   1.202
   53    H    TS9  10           HN1      TS9  10  -4.527   3.710   0.891
   54    HA   TS9  10           HA       TS9  10  -5.995   3.739   3.407
   55    HG3  TS9  10           HG3      TS9  10  -4.810   1.604   0.662
   56   HG21  TS9  10          HG21      TS9  10  -6.683   0.095   3.095
   57   HG22  TS9  10          HG22      TS9  10  -6.920   1.525   4.098
   58   HG23  TS9  10          HG23      TS9  10  -5.345   0.733   4.046
   59    HG1  TS9  10           HG1      TS9  10  -6.749   2.857   0.616
   60    HD2  TS9  10           HD2      TS9  10  -8.833   2.475   2.239
   61   HD11  TS9  10          HD11      TS9  10  -7.058   0.402   0.265
   62   HD12  TS9  10          HD12      TS9  10  -8.535   1.353   0.123
   63   HD13  TS9  10          HD13      TS9  10  -8.224   0.417   1.585
   64    HB   BB9  11           HB       BB9  11  -1.919   3.004   6.522
   65    H    THR  12           H        THR  12  -1.103   1.497   2.307
   66    HA   THR  12           HA       THR  12   1.568   1.038   3.463
   67    HB   THR  12           HB       THR  12   1.772  -1.005   2.050
   68   HG21  THR  12          HG21      THR  12  -0.577  -1.019   3.953
   69   HG22  THR  12          HG22      THR  12   1.116  -1.213   4.406
   70   HG23  THR  12          HG23      THR  12   0.324  -2.436   3.413
   71    HB   BB9  13           HB       BB9  13   1.823   3.852  -1.243
   72    HC   BB9  13           HC       BB9  13   4.133   2.722  -1.770
   73    HB2  MH6  14           HB2      MH6  14   6.785  -0.401  -0.861
   74    HB3  MH6  14           HB3      MH6  14   7.607   0.909  -1.701
   75    HB   BB9  15           HB       BB9  15   8.901   2.997   3.699
   76    H    DHA  16           HN       DHA  16  10.388   0.174   0.516
   77    HB1  DHA  16           HB1      DHA  16  13.055   0.379   3.067
   78    HB2  DHA  16           HB2      DHA  16  14.184  -0.718   2.072
   79    HN1  NH2  17           HT1      DHA  16  13.806  -2.240  -0.994
   80    HN2  NH2  17           HT2      DHA  16  14.379  -1.683   0.510
  Start of MODEL   13
    1    HC3  QUA   0           HC3      QUA   0   0.212  -1.878  -2.468
    2    HC8  QUA   0           HC8      QUA   0  -4.551  -2.345   0.722
    3    H16  QUA   0           H16      QUA   0  -6.098  -0.870  -0.915
    4   HC71  QUA   0          HC71      QUA   0  -6.612  -2.925  -0.721
    5    H13  QUA   0           H13      QUA   0  -2.436  -2.352  -4.940
    6    H15  QUA   0           H15      QUA   0  -0.619  -1.517  -5.578
    7    HC5  QUA   0           HC5      QUA   0  -4.274  -2.807  -4.166
    8   H141  QUA   0          H141      QUA   0  -2.409  -4.666  -4.162
    9   H142  QUA   0          H142      QUA   0  -0.670  -4.560  -3.889
   10   H143  QUA   0          H143      QUA   0  -1.315  -4.444  -5.528
   11    HC6  QUA   0           HC6      QUA   0  -6.276  -3.428  -3.121
   12    H    ILE   1           H        ILE   1  -4.307  -4.689  -0.625
   13    HA   ILE   1           HA       ILE   1  -6.096  -3.881   1.287
   14    HB   ILE   1           HB       ILE   1  -6.788  -6.237   2.004
   15   HG12  ILE   1          HG12      ILE   1  -6.497  -6.837  -0.942
   16   HG13  ILE   1          HG13      ILE   1  -5.284  -7.315   0.241
   17   HG21  ILE   1          HG21      ILE   1  -8.339  -4.515   1.190
   18   HG22  ILE   1          HG22      ILE   1  -8.841  -6.137   0.714
   19   HG23  ILE   1          HG23      ILE   1  -8.073  -5.070  -0.462
   20   HD11  ILE   1          HD11      ILE   1  -6.976  -8.638   1.419
   21   HD12  ILE   1          HD12      ILE   1  -6.762  -9.157  -0.254
   22   HD13  ILE   1          HD13      ILE   1  -8.163  -8.185   0.196
   23    H    ALA   2           H        ALA   2  -3.546  -5.943   0.133
   24    HA   ALA   2           HA       ALA   2  -2.001  -5.426   2.522
   25    HB1  ALA   2           HB1      ALA   2  -3.238  -7.435   3.172
   26    HB2  ALA   2           HB2      ALA   2  -1.515  -7.770   3.001
   27    HB3  ALA   2           HB3      ALA   2  -2.640  -8.270   1.738
   28    H    DHA   3           H        DHA   3  -0.200  -4.728   1.702
   29    HB1  DHA   3           HB1      DHA   3   0.650  -6.587  -1.386
   30    HB2  DHA   3           HB2      DHA   3   2.212  -5.591  -1.620
   31    H    ALA   4           H        ALA   4   3.257  -4.322  -0.970
   32    HA   ALA   4           HA       ALA   4   3.469  -2.155   1.017
   33    HB1  ALA   4           HB1      ALA   4   5.063  -3.935   1.559
   34    HB2  ALA   4           HB2      ALA   4   5.887  -2.456   1.062
   35    HB3  ALA   4           HB3      ALA   4   5.751  -3.809  -0.060
   36    H    SER   5           H        SER   5   3.783  -0.176   0.199
   37    HB2  SER   5           HB2      SER   5   5.792  -0.394  -2.919
   38    HB3  SER   5           HB3      SER   5   5.818   1.367  -3.010
   39    HB   BB9   6           HB       BB9   6   1.621  -0.452  -5.826
   40    H    THR   7           H        THR   7   0.027   1.980  -2.332
   41    HA   THR   7           HA       THR   7  -2.318   2.220  -4.101
   42    HB   THR   7           HB       THR   7  -2.910   0.608  -2.403
   43    HG1  THR   7           HG1      THR   7  -4.511   2.175  -2.950
   44   HG21  THR   7          HG21      THR   7  -1.189   1.337  -0.737
   45   HG22  THR   7          HG22      THR   7  -2.782   1.030  -0.048
   46   HG23  THR   7          HG23      THR   7  -2.243   2.687  -0.319
   47    H    DBU   8           H1       DBU   8  -3.820   3.967  -3.232
   48    HB   DBU   8           HB1      DBU   8  -3.148   7.904  -3.437
   49    HG1  DBU   8           HG1      DBU   8  -1.434   6.034  -4.937
   50    HG2  DBU   8           HG2      DBU   8  -2.245   7.442  -5.620
   51    HG3  DBU   8           HG3      DBU   8  -3.067   5.881  -5.586
   52    HB   BB9   9           HB2      BB9   9  -5.033   8.207   1.228
   53    H    TS9  10           HN1      TS9  10  -4.550   3.702   0.839
   54    HA   TS9  10           HA       TS9  10  -5.991   3.674   3.360
   55    HG3  TS9  10           HG3      TS9  10  -4.093   1.914   1.196
   56   HG21  TS9  10          HG21      TS9  10  -6.525   0.014   3.040
   57   HG22  TS9  10          HG22      TS9  10  -6.542   1.370   4.167
   58   HG23  TS9  10          HG23      TS9  10  -5.027   0.544   3.800
   59    HG1  TS9  10           HG1      TS9  10  -6.924   2.949   0.836
   60    HD2  TS9  10           HD2      TS9  10  -8.372   1.610   2.873
   61   HD11  TS9  10          HD11      TS9  10  -7.525   0.021   1.185
   62   HD12  TS9  10          HD12      TS9  10  -6.940   0.848  -0.258
   63   HD13  TS9  10          HD13      TS9  10  -8.581   1.134   0.315
   64    HB   BB9  11           HB       BB9  11  -1.873   3.114   6.468
   65    H    THR  12           H        THR  12  -1.089   1.501   2.285
   66    HA   THR  12           HA       THR  12   1.587   1.055   3.432
   67    HB   THR  12           HB       THR  12   1.784  -0.980   1.990
   68   HG21  THR  12          HG21      THR  12   0.349  -2.416   3.381
   69   HG22  THR  12          HG22      THR  12  -0.499  -0.987   3.972
   70   HG23  THR  12          HG23      THR  12   1.208  -1.220   4.352
   71    HB   BB9  13           HB       BB9  13   1.853   3.887  -1.263
   72    HC   BB9  13           HC       BB9  13   4.160   2.739  -1.795
   73    HB2  MH6  14           HB2      MH6  14   6.741  -0.427  -0.797
   74    HB3  MH6  14           HB3      MH6  14   7.631   0.833  -1.642
   75    HB   BB9  15           HB       BB9  15   8.932   3.089   3.670
   76    H    DHA  16           HN       DHA  16  10.287  -0.019   0.703
   77    HB1  DHA  16           HB1      DHA  16  13.121   0.499   3.021
   78    HB2  DHA  16           HB2      DHA  16  14.132  -0.822   2.183
   79    HN1  NH2  17           HT1      DHA  16  13.454  -2.897  -0.485
   80    HN2  NH2  17           HT2      DHA  16  14.167  -2.083   0.831
  Start of MODEL   14
    1    HC3  QUA   0           HC3      QUA   0   0.330  -1.963  -2.408
    2    HC8  QUA   0           HC8      QUA   0  -4.558  -2.202   0.611
    3    H16  QUA   0           H16      QUA   0  -4.606  -0.106  -1.038
    4   HC71  QUA   0          HC71      QUA   0  -6.569  -2.824  -0.874
    5    H13  QUA   0           H13      QUA   0  -2.235  -2.440  -4.965
    6    H15  QUA   0           H15      QUA   0   0.075  -2.667  -5.580
    7    HC5  QUA   0           HC5      QUA   0  -4.119  -2.824  -4.247
    8   H141  QUA   0          H141      QUA   0  -1.150  -4.579  -5.450
    9   H142  QUA   0          H142      QUA   0  -2.305  -4.732  -4.127
   10   H143  QUA   0          H143      QUA   0  -0.577  -4.666  -3.785
   11    HC6  QUA   0           HC6      QUA   0  -6.169  -3.379  -3.251
   12    H    ILE   1           H        ILE   1  -4.274  -4.597  -0.675
   13    HA   ILE   1           HA       ILE   1  -6.140  -3.742   1.165
   14    HB   ILE   1           HB       ILE   1  -6.752  -6.102   1.952
   15   HG12  ILE   1          HG12      ILE   1  -6.311  -6.751  -0.969
   16   HG13  ILE   1          HG13      ILE   1  -5.184  -7.210   0.302
   17   HG21  ILE   1          HG21      ILE   1  -8.781  -6.114   0.634
   18   HG22  ILE   1          HG22      ILE   1  -8.030  -5.081  -0.580
   19   HG23  ILE   1          HG23      ILE   1  -8.340  -4.455   1.039
   20   HD11  ILE   1          HD11      ILE   1  -6.973  -8.521   1.370
   21   HD12  ILE   1          HD12      ILE   1  -6.595  -9.072  -0.262
   22   HD13  ILE   1          HD13      ILE   1  -8.042  -8.108   0.030
   23    H    ALA   2           H        ALA   2  -3.549  -5.882   0.194
   24    HA   ALA   2           HA       ALA   2  -2.023  -5.139   2.534
   25    HB1  ALA   2           HB1      ALA   2  -1.562  -7.414   3.262
   26    HB2  ALA   2           HB2      ALA   2  -2.648  -8.046   2.025
   27    HB3  ALA   2           HB3      ALA   2  -3.291  -7.076   3.350
   28    H    DHA   3           H        DHA   3  -0.202  -4.550   1.693
   29    HB1  DHA   3           HB1      DHA   3   0.645  -6.645  -1.238
   30    HB2  DHA   3           HB2      DHA   3   2.236  -5.709  -1.515
   31    H    ALA   4           H        ALA   4   3.290  -4.395  -0.960
   32    HA   ALA   4           HA       ALA   4   3.606  -2.210   0.998
   33    HB1  ALA   4           HB1      ALA   4   5.804  -3.846  -0.266
   34    HB2  ALA   4           HB2      ALA   4   5.221  -4.014   1.391
   35    HB3  ALA   4           HB3      ALA   4   6.015  -2.523   0.883
   36    H    SER   5           H        SER   5   3.777  -0.220   0.171
   37    HB2  SER   5           HB2      SER   5   5.758  -0.366  -2.964
   38    HB3  SER   5           HB3      SER   5   5.760   1.396  -3.033
   39    HB   BB9   6           HB       BB9   6   1.578  -0.445  -5.850
   40    H    THR   7           H        THR   7  -0.026   1.935  -2.327
   41    HA   THR   7           HA       THR   7  -2.382   2.165  -4.083
   42    HB   THR   7           HB       THR   7  -2.943   0.549  -2.375
   43    HG1  THR   7           HG1      THR   7  -4.758   1.615  -1.544
   44   HG21  THR   7          HG21      THR   7  -1.246   1.259  -0.707
   45   HG22  THR   7          HG22      THR   7  -2.849   1.028  -0.011
   46   HG23  THR   7          HG23      THR   7  -2.251   2.657  -0.325
   47    H    DBU   8           H1       DBU   8  -3.894   3.901  -3.189
   48    HB   DBU   8           HB1      DBU   8  -3.270   7.834  -3.466
   49    HG1  DBU   8           HG1      DBU   8  -1.619   5.937  -5.010
   50    HG2  DBU   8           HG2      DBU   8  -2.455   7.340  -5.677
   51    HG3  DBU   8           HG3      DBU   8  -3.281   5.784  -5.583
   52    HB   BB9   9           HB2      BB9   9  -4.894   8.209   1.294
   53    H    TS9  10           HN1      TS9  10  -4.547   3.688   0.910
   54    HA   TS9  10           HA       TS9  10  -6.006   3.731   3.425
   55    HG3  TS9  10           HG3      TS9  10  -5.097   0.213   1.596
   56   HG21  TS9  10          HG21      TS9  10  -5.604   0.842   4.166
   57   HG22  TS9  10          HG22      TS9  10  -6.785   0.118   3.079
   58   HG23  TS9  10          HG23      TS9  10  -7.181   1.597   3.952
   59    HG1  TS9  10           HG1      TS9  10  -6.571   2.786   0.489
   60    HD2  TS9  10           HD2      TS9  10  -8.811   2.768   1.834
   61   HD11  TS9  10          HD11      TS9  10  -7.038   0.286   0.391
   62   HD12  TS9  10          HD12      TS9  10  -8.339   1.361  -0.115
   63   HD13  TS9  10          HD13      TS9  10  -8.388   0.608   1.479
   64    HB   BB9  11           HB       BB9  11  -1.988   2.828   6.578
   65    H    THR  12           H        THR  12  -1.096   1.573   2.296
   66    HA   THR  12           HA       THR  12   1.565   1.084   3.452
   67    HB   THR  12           HB       THR  12   1.774  -0.976   2.071
   68   HG21  THR  12          HG21      THR  12   0.423  -2.402   3.478
   69   HG22  THR  12          HG22      THR  12  -0.616  -1.047   3.918
   70   HG23  THR  12          HG23      THR  12   1.064  -1.081   4.456
   71    HB   BB9  13           HB       BB9  13   1.788   3.837  -1.294
   72    HC   BB9  13           HC       BB9  13   4.117   2.728  -1.790
   73    HB2  MH6  14           HB2      MH6  14   6.737  -0.416  -0.860
   74    HB3  MH6  14           HB3      MH6  14   7.590   0.882  -1.686
   75    HB   BB9  15           HB       BB9  15   8.854   2.981   3.713
   76    H    DHA  16           HN       DHA  16  10.328   0.131   0.551
   77    HB1  DHA  16           HB1      DHA  16  13.013   0.349   3.085
   78    HB2  DHA  16           HB2      DHA  16  14.131  -0.760   2.090
   79    HN1  NH2  17           HT1      DHA  16  13.717  -2.306  -0.964
   80    HN2  NH2  17           HT2      DHA  16  14.307  -1.740   0.529
  Start of MODEL   15
    1    HC3  QUA   0           HC3      QUA   0   0.298  -1.980  -2.406
    2    HC8  QUA   0           HC8      QUA   0  -4.548  -2.272   0.676
    3    H16  QUA   0           H16      QUA   0  -6.184  -0.859  -0.639
    4   HC71  QUA   0          HC71      QUA   0  -6.586  -2.865  -0.802
    5    H13  QUA   0           H13      QUA   0  -2.294  -2.494  -4.927
    6    H15  QUA   0           H15      QUA   0   0.362  -2.948  -4.973
    7    HC5  QUA   0           HC5      QUA   0  -4.158  -2.898  -4.186
    8   H141  QUA   0          H141      QUA   0  -1.196  -4.629  -5.410
    9   H142  QUA   0          H142      QUA   0  -2.331  -4.780  -4.068
   10   H143  QUA   0          H143      QUA   0  -0.598  -4.696  -3.752
   11    HC6  QUA   0           HC6      QUA   0  -6.195  -3.456  -3.173
   12    H    ILE   1           H        ILE   1  -4.327  -4.685  -0.626
   13    HA   ILE   1           HA       ILE   1  -6.059  -3.732   1.275
   14    HB   ILE   1           HB       ILE   1  -6.923  -5.907   2.126
   15   HG12  ILE   1          HG12      ILE   1  -6.208  -6.934  -0.633
   16   HG13  ILE   1          HG13      ILE   1  -5.361  -7.371   0.847
   17   HG21  ILE   1          HG21      ILE   1  -7.960  -5.244  -0.622
   18   HG22  ILE   1          HG22      ILE   1  -8.275  -4.269   0.812
   19   HG23  ILE   1          HG23      ILE   1  -8.860  -5.930   0.731
   20   HD11  ILE   1          HD11      ILE   1  -8.166  -8.059   0.040
   21   HD12  ILE   1          HD12      ILE   1  -7.579  -8.240   1.693
   22   HD13  ILE   1          HD13      ILE   1  -6.821  -9.147   0.384
   23    H    ALA   2           H        ALA   2  -3.525  -5.788   0.146
   24    HA   ALA   2           HA       ALA   2  -1.970  -5.284   2.521
   25    HB1  ALA   2           HB1      ALA   2  -3.240  -7.252   3.224
   26    HB2  ALA   2           HB2      ALA   2  -1.528  -7.630   3.044
   27    HB3  ALA   2           HB3      ALA   2  -2.676  -8.130   1.804
   28    H    DHA   3           H        DHA   3  -0.145  -4.655   1.689
   29    HB1  DHA   3           HB1      DHA   3   0.706  -6.668  -1.304
   30    HB2  DHA   3           HB2      DHA   3   2.281  -5.701  -1.571
   31    H    ALA   4           H        ALA   4   3.326  -4.393  -0.988
   32    HA   ALA   4           HA       ALA   4   3.604  -2.216   0.986
   33    HB1  ALA   4           HB1      ALA   4   5.815  -3.847  -0.261
   34    HB2  ALA   4           HB2      ALA   4   5.241  -3.979   1.401
   35    HB3  ALA   4           HB3      ALA   4   6.028  -2.498   0.856
   36    H    SER   5           H        SER   5   3.840  -0.215   0.192
   37    HB2  SER   5           HB2      SER   5   5.767  -0.349  -2.966
   38    HB3  SER   5           HB3      SER   5   5.764   1.413  -3.045
   39    HB   BB9   6           HB       BB9   6   1.534  -0.395  -5.791
   40    H    THR   7           H        THR   7   0.027   2.044  -2.267
   41    HA   THR   7           HA       THR   7  -2.368   2.266  -3.965
   42    HB   THR   7           HB       THR   7  -2.917   0.614  -2.302
   43    HG1  THR   7           HG1      THR   7  -4.772   1.603  -2.191
   44   HG21  THR   7          HG21      THR   7  -2.147   2.635  -0.195
   45   HG22  THR   7          HG22      THR   7  -1.168   1.243  -0.656
   46   HG23  THR   7          HG23      THR   7  -2.755   1.002   0.076
   47    H    DBU   8           H1       DBU   8  -3.772   4.046  -3.362
   48    HB   DBU   8           HB1      DBU   8  -3.104   7.962  -3.420
   49    HG1  DBU   8           HG1      DBU   8  -1.351   6.084  -4.869
   50    HG2  DBU   8           HG2      DBU   8  -2.123   7.505  -5.573
   51    HG3  DBU   8           HG3      DBU   8  -2.962   5.953  -5.578
   52    HB   BB9   9           HB2      BB9   9  -5.192   8.234   1.170
   53    H    TS9  10           HN1      TS9  10  -4.530   3.747   0.820
   54    HA   TS9  10           HA       TS9  10  -6.062   3.695   3.298
   55    HG3  TS9  10           HG3      TS9  10  -4.024   1.152   1.837
   56   HG21  TS9  10          HG21      TS9  10  -5.259   0.606   3.787
   57   HG22  TS9  10          HG22      TS9  10  -6.668   0.051   2.885
   58   HG23  TS9  10          HG23      TS9  10  -6.809   1.417   3.989
   59    HG1  TS9  10           HG1      TS9  10  -6.893   3.030   0.683
   60    HD2  TS9  10           HD2      TS9  10  -8.164   3.478   2.337
   61   HD11  TS9  10          HD11      TS9  10  -8.565   1.274   0.043
   62   HD12  TS9  10          HD12      TS9  10  -7.615   0.122   0.983
   63   HD13  TS9  10          HD13      TS9  10  -6.898   0.924  -0.414
   64    HB   BB9  11           HB       BB9  11  -2.033   2.957   6.482
   65    H    THR  12           H        THR  12  -1.114   1.532   2.257
   66    HA   THR  12           HA       THR  12   1.538   1.096   3.465
   67    HB   THR  12           HB       THR  12   1.786  -0.953   2.051
   68   HG21  THR  12          HG21      THR  12  -0.561  -1.012   3.958
   69   HG22  THR  12          HG22      THR  12   1.137  -1.121   4.426
   70   HG23  THR  12          HG23      THR  12   0.407  -2.397   3.451
   71    HB   BB9  13           HB       BB9  13   1.867   3.897  -1.241
   72    HC   BB9  13           HC       BB9  13   4.179   2.749  -1.746
   73    HB2  MH6  14           HB2      MH6  14   6.821  -0.394  -0.913
   74    HB3  MH6  14           HB3      MH6  14   7.612   0.949  -1.725
   75    HB   BB9  15           HB       BB9  15   8.921   2.793   3.772
   76    H    DHA  16           HN       DHA  16  10.386   0.125   0.454
   77    HB1  DHA  16           HB1      DHA  16  13.208   0.482   2.821
   78    HB2  DHA  16           HB2      DHA  16  14.299  -0.615   1.783
   79    HN1  NH2  17           HT1      DHA  16  13.741  -2.275  -1.188
   80    HN2  NH2  17           HT2      DHA  16  14.409  -1.635   0.241
  Start of MODEL   16
    1    HC3  QUA   0           HC3      QUA   0   0.276  -2.025  -2.401
    2    HC8  QUA   0           HC8      QUA   0  -4.573  -2.213   0.692
    3    H16  QUA   0           H16      QUA   0  -6.045  -0.825  -1.093
    4   HC71  QUA   0          HC71      QUA   0  -6.601  -2.873  -0.754
    5    H13  QUA   0           H13      QUA   0  -2.333  -2.562  -4.908
    6    H15  QUA   0           H15      QUA   0   0.441  -2.829  -4.461
    7    HC5  QUA   0           HC5      QUA   0  -4.198  -2.926  -4.159
    8   H141  QUA   0          H141      QUA   0  -1.306  -4.702  -5.381
    9   H142  QUA   0          H142      QUA   0  -2.332  -4.839  -3.952
   10   H143  QUA   0          H143      QUA   0  -0.580  -4.738  -3.775
   11    HC6  QUA   0           HC6      QUA   0  -6.231  -3.468  -3.126
   12    H    ILE   1           H        ILE   1  -4.307  -4.653  -0.582
   13    HA   ILE   1           HA       ILE   1  -6.021  -3.713   1.332
   14    HB   ILE   1           HB       ILE   1  -6.784  -5.990   2.181
   15   HG12  ILE   1          HG12      ILE   1  -6.506  -6.762  -0.729
   16   HG13  ILE   1          HG13      ILE   1  -5.353  -7.252   0.507
   17   HG21  ILE   1          HG21      ILE   1  -8.276  -4.256   1.255
   18   HG22  ILE   1          HG22      ILE   1  -8.853  -5.891   0.934
   19   HG23  ILE   1          HG23      ILE   1  -8.070  -4.964  -0.346
   20   HD11  ILE   1          HD11      ILE   1  -7.219  -8.362   1.713
   21   HD12  ILE   1          HD12      ILE   1  -6.876  -9.046   0.124
   22   HD13  ILE   1          HD13      ILE   1  -8.266  -7.983   0.346
   23    H    ALA   2           H        ALA   2  -3.492  -5.743   0.175
   24    HA   ALA   2           HA       ALA   2  -1.924  -5.235   2.535
   25    HB1  ALA   2           HB1      ALA   2  -3.165  -7.205   3.268
   26    HB2  ALA   2           HB2      ALA   2  -1.455  -7.578   3.057
   27    HB3  ALA   2           HB3      ALA   2  -2.624  -8.088   1.839
   28    H    DHA   3           H        DHA   3  -0.079  -4.652   1.739
   29    HB1  DHA   3           HB1      DHA   3   0.793  -6.691  -1.229
   30    HB2  DHA   3           HB2      DHA   3   2.363  -5.720  -1.502
   31    H    ALA   4           H        ALA   4   3.393  -4.396  -0.937
   32    HA   ALA   4           HA       ALA   4   3.648  -2.188   1.003
   33    HB1  ALA   4           HB1      ALA   4   5.901  -3.751  -0.253
   34    HB2  ALA   4           HB2      ALA   4   5.295  -3.984   1.387
   35    HB3  ALA   4           HB3      ALA   4   6.051  -2.457   0.934
   36    H    SER   5           H        SER   5   3.830  -0.199   0.184
   37    HB2  SER   5           HB2      SER   5   5.757  -0.328  -2.994
   38    HB3  SER   5           HB3      SER   5   5.747   1.433  -3.057
   39    HB   BB9   6           HB       BB9   6   1.501  -0.447  -5.773
   40    H    THR   7           H        THR   7   0.028   2.106  -2.316
   41    HA   THR   7           HA       THR   7  -2.341   2.354  -4.044
   42    HB   THR   7           HB       THR   7  -2.960   0.701  -2.415
   43    HG1  THR   7           HG1      THR   7  -4.303   2.790  -2.812
   44   HG21  THR   7          HG21      THR   7  -2.784   1.017  -0.037
   45   HG22  THR   7          HG22      THR   7  -2.172   2.655  -0.254
   46   HG23  THR   7          HG23      THR   7  -1.193   1.276  -0.751
   47    H    DBU   8           H1       DBU   8  -3.765   4.129  -3.366
   48    HB   DBU   8           HB1      DBU   8  -3.091   8.048  -3.339
   49    HG1  DBU   8           HG1      DBU   8  -2.144   7.651  -5.517
   50    HG2  DBU   8           HG2      DBU   8  -2.978   6.098  -5.551
   51    HG3  DBU   8           HG3      DBU   8  -1.358   6.214  -4.864
   52    HB   BB9   9           HB2      BB9   9  -5.067   8.207   1.303
   53    H    TS9  10           HN1      TS9  10  -4.587   3.718   0.760
   54    HA   TS9  10           HA       TS9  10  -6.113   3.590   3.228
   55    HG3  TS9  10           HG3      TS9  10  -5.038   1.691   0.267
   56   HG21  TS9  10          HG21      TS9  10  -6.554   1.210   3.962
   57   HG22  TS9  10          HG22      TS9  10  -5.068   0.394   3.473
   58   HG23  TS9  10          HG23      TS9  10  -6.606  -0.060   2.742
   59    HG1  TS9  10           HG1      TS9  10  -7.053   2.982   0.731
   60    HD2  TS9  10           HD2      TS9  10  -8.733   3.020   2.056
   61   HD11  TS9  10          HD11      TS9  10  -8.641   1.228   0.022
   62   HD12  TS9  10          HD12      TS9  10  -7.698   0.042   0.924
   63   HD13  TS9  10          HD13      TS9  10  -6.979   0.882  -0.450
   64    HB   BB9  11           HB       BB9  11  -2.115   2.887   6.460
   65    H    THR  12           H        THR  12  -1.117   1.563   2.223
   66    HA   THR  12           HA       THR  12   1.521   1.119   3.450
   67    HB   THR  12           HB       THR  12   1.782  -0.934   2.038
   68   HG21  THR  12          HG21      THR  12  -0.559  -1.005   3.950
   69   HG22  THR  12          HG22      THR  12   1.139  -1.088   4.419
   70   HG23  THR  12          HG23      THR  12   0.428  -2.380   3.453
   71    HB   BB9  13           HB       BB9  13   1.857   3.893  -1.270
   72    HC   BB9  13           HC       BB9  13   4.178   2.753  -1.756
   73    HB2  MH6  14           HB2      MH6  14   6.823  -0.388  -0.948
   74    HB3  MH6  14           HB3      MH6  14   7.600   0.969  -1.750
   75    HB   BB9  15           HB       BB9  15   8.910   2.742   3.774
   76    H    DHA  16           HN       DHA  16  10.386   0.075   0.476
   77    HB1  DHA  16           HB1      DHA  16  13.167   0.494   2.876
   78    HB2  DHA  16           HB2      DHA  16  14.274  -0.611   1.872
   79    HN1  NH2  17           HT1      DHA  16  13.855  -2.312  -1.001
   80    HN2  NH2  17           HT2      DHA  16  14.437  -1.606   0.441
  Start of MODEL   17
    1    HC3  QUA   0           HC3      QUA   0   0.266  -1.935  -2.398
    2    HC8  QUA   0           HC8      QUA   0  -4.529  -2.352   0.746
    3    H16  QUA   0           H16      QUA   0  -5.718  -0.625   0.428
    4   HC71  QUA   0          HC71      QUA   0  -6.584  -2.922  -0.714
    5    H13  QUA   0           H13      QUA   0  -2.360  -2.440  -4.891
    6    H15  QUA   0           H15      QUA   0  -0.549  -1.314  -5.177
    7    HC5  QUA   0           HC5      QUA   0  -4.208  -2.871  -4.131
    8   H141  QUA   0          H141      QUA   0  -0.573  -4.618  -3.817
    9   H142  QUA   0          H142      QUA   0  -1.262  -4.539  -5.438
   10   H143  QUA   0          H143      QUA   0  -2.317  -4.743  -4.040
   11    HC6  QUA   0           HC6      QUA   0  -6.223  -3.465  -3.100
   12    H    ILE   1           H        ILE   1  -4.308  -4.725  -0.603
   13    HA   ILE   1           HA       ILE   1  -6.040  -3.843   1.332
   14    HB   ILE   1           HB       ILE   1  -6.742  -6.194   2.098
   15   HG12  ILE   1          HG12      ILE   1  -6.540  -6.768  -0.864
   16   HG13  ILE   1          HG13      ILE   1  -5.351  -7.327   0.307
   17   HG21  ILE   1          HG21      ILE   1  -8.101  -4.971  -0.302
   18   HG22  ILE   1          HG22      ILE   1  -8.295  -4.444   1.370
   19   HG23  ILE   1          HG23      ILE   1  -8.846  -6.046   0.882
   20   HD11  ILE   1          HD11      ILE   1  -6.936  -9.077  -0.233
   21   HD12  ILE   1          HD12      ILE   1  -8.274  -8.047   0.272
   22   HD13  ILE   1          HD13      ILE   1  -7.092  -8.599   1.458
   23    H    ALA   2           H        ALA   2  -3.521  -5.900   0.138
   24    HA   ALA   2           HA       ALA   2  -1.947  -5.407   2.509
   25    HB1  ALA   2           HB1      ALA   2  -1.470  -7.761   2.974
   26    HB2  ALA   2           HB2      ALA   2  -2.632  -8.243   1.737
   27    HB3  ALA   2           HB3      ALA   2  -3.184  -7.399   3.184
   28    H    DHA   3           H        DHA   3  -0.173  -4.693   1.648
   29    HB1  DHA   3           HB1      DHA   3   0.723  -6.643  -1.373
   30    HB2  DHA   3           HB2      DHA   3   2.288  -5.654  -1.611
   31    H    ALA   4           H        ALA   4   3.327  -4.364  -0.982
   32    HA   ALA   4           HA       ALA   4   3.533  -2.176   0.986
   33    HB1  ALA   4           HB1      ALA   4   5.809  -3.773  -0.184
   34    HB2  ALA   4           HB2      ALA   4   5.182  -3.924   1.457
   35    HB3  ALA   4           HB3      ALA   4   5.956  -2.425   0.944
   36    H    SER   5           H        SER   5   3.786  -0.182   0.182
   37    HB2  SER   5           HB2      SER   5   5.756  -0.347  -2.959
   38    HB3  SER   5           HB3      SER   5   5.771   1.415  -3.031
   39    HB   BB9   6           HB       BB9   6   1.545  -0.382  -5.822
   40    H    THR   7           H        THR   7   0.010   2.032  -2.293
   41    HA   THR   7           HA       THR   7  -2.342   2.339  -4.035
   42    HB   THR   7           HB       THR   7  -2.957   0.629  -2.450
   43    HG1  THR   7           HG1      THR   7  -4.663   1.974  -2.778
   44   HG21  THR   7          HG21      THR   7  -1.230   1.233  -0.737
   45   HG22  THR   7          HG22      THR   7  -2.824   0.884  -0.073
   46   HG23  THR   7          HG23      THR   7  -2.279   2.554  -0.227
   47    H    DBU   8           H1       DBU   8  -3.690   4.145  -3.480
   48    HB   DBU   8           HB1      DBU   8  -2.962   8.032  -3.355
   49    HG1  DBU   8           HG1      DBU   8  -1.257   6.153  -4.867
   50    HG2  DBU   8           HG2      DBU   8  -1.974   7.628  -5.513
   51    HG3  DBU   8           HG3      DBU   8  -2.867   6.110  -5.585
   52    HB   BB9   9           HB2      BB9   9  -5.013   8.230   1.241
   53    H    TS9  10           HN1      TS9  10  -4.569   3.725   0.759
   54    HA   TS9  10           HA       TS9  10  -6.060   3.654   3.252
   55    HG3  TS9  10           HG3      TS9  10  -3.919   1.560   1.550
   56   HG21  TS9  10          HG21      TS9  10  -6.522  -0.029   2.860
   57   HG22  TS9  10          HG22      TS9  10  -6.674   1.319   3.987
   58   HG23  TS9  10          HG23      TS9  10  -5.102   0.567   3.715
   59    HG1  TS9  10           HG1      TS9  10  -6.934   2.957   0.696
   60    HD2  TS9  10           HD2      TS9  10  -8.939   2.502   1.848
   61   HD11  TS9  10          HD11      TS9  10  -6.937   0.889  -0.441
   62   HD12  TS9  10          HD12      TS9  10  -8.584   1.122   0.146
   63   HD13  TS9  10          HD13      TS9  10  -7.495   0.017   0.987
   64    HB   BB9  11           HB       BB9  11  -2.008   3.074   6.443
   65    H    THR  12           H        THR  12  -1.116   1.509   2.265
   66    HA   THR  12           HA       THR  12   1.551   1.123   3.455
   67    HB   THR  12           HB       THR  12   1.803  -0.938   2.052
   68   HG21  THR  12          HG21      THR  12   0.424  -2.380   3.474
   69   HG22  THR  12          HG22      THR  12  -0.502  -0.977   4.010
   70   HG23  THR  12          HG23      THR  12   1.206  -1.118   4.427
   71    HB   BB9  13           HB       BB9  13   1.812   3.868  -1.290
   72    HC   BB9  13           HC       BB9  13   4.150   2.763  -1.770
   73    HB2  MH6  14           HB2      MH6  14   6.754  -0.406  -0.870
   74    HB3  MH6  14           HB3      MH6  14   7.598   0.903  -1.687
   75    HB   BB9  15           HB       BB9  15   8.901   2.906   3.732
   76    H    DHA  16           HN       DHA  16  10.295   0.037   0.552
   77    HB1  DHA  16           HB1      DHA  16  13.034   0.244   3.029
   78    HB2  DHA  16           HB2      DHA  16  14.109  -0.906   2.035
   79    HN1  NH2  17           HT1      DHA  16  13.603  -2.505  -0.976
   80    HN2  NH2  17           HT2      DHA  16  14.236  -1.917   0.492
  Start of MODEL   18
    1    HC3  QUA   0           HC3      QUA   0   0.326  -1.998  -2.411
    2    HC8  QUA   0           HC8      QUA   0  -4.571  -2.178   0.598
    3    H16  QUA   0           H16      QUA   0  -4.585   0.002  -0.396
    4   HC71  QUA   0          HC71      QUA   0  -6.583  -2.793  -0.893
    5    H13  QUA   0           H13      QUA   0  -2.235  -2.507  -4.966
    6    H15  QUA   0           H15      QUA   0  -0.368  -1.749  -5.561
    7    HC5  QUA   0           HC5      QUA   0  -4.116  -2.861  -4.250
    8   H141  QUA   0          H141      QUA   0  -0.574  -4.710  -3.745
    9   H142  QUA   0          H142      QUA   0  -1.160  -4.658  -5.407
   10   H143  QUA   0          H143      QUA   0  -2.305  -4.783  -4.073
   11    HC6  QUA   0           HC6      QUA   0  -6.173  -3.387  -3.258
   12    H    ILE   1           H        ILE   1  -4.314  -4.592  -0.662
   13    HA   ILE   1           HA       ILE   1  -6.130  -3.675   1.175
   14    HB   ILE   1           HB       ILE   1  -6.868  -5.998   1.967
   15   HG12  ILE   1          HG12      ILE   1  -6.485  -6.663  -0.959
   16   HG13  ILE   1          HG13      ILE   1  -5.390  -7.200   0.309
   17   HG21  ILE   1          HG21      ILE   1  -8.911  -5.879   0.685
   18   HG22  ILE   1          HG22      ILE   1  -8.115  -4.910  -0.553
   19   HG23  ILE   1          HG23      ILE   1  -8.358  -4.248   1.063
   20   HD11  ILE   1          HD11      ILE   1  -7.283  -8.378   1.377
   21   HD12  ILE   1          HD12      ILE   1  -6.906  -8.969  -0.241
   22   HD13  ILE   1          HD13      ILE   1  -8.296  -7.914   0.011
   23    H    ALA   2           H        ALA   2  -3.581  -5.813   0.161
   24    HA   ALA   2           HA       ALA   2  -2.066  -5.159   2.527
   25    HB1  ALA   2           HB1      ALA   2  -3.341  -7.091   3.318
   26    HB2  ALA   2           HB2      ALA   2  -1.619  -7.460   3.202
   27    HB3  ALA   2           HB3      ALA   2  -2.732  -8.047   1.967
   28    H    DHA   3           H        DHA   3  -0.230  -4.571   1.704
   29    HB1  DHA   3           HB1      DHA   3   0.593  -6.607  -1.277
   30    HB2  DHA   3           HB2      DHA   3   2.185  -5.669  -1.546
   31    H    ALA   4           H        ALA   4   3.252  -4.373  -0.969
   32    HA   ALA   4           HA       ALA   4   3.564  -2.201   1.004
   33    HB1  ALA   4           HB1      ALA   4   5.148  -4.061   1.394
   34    HB2  ALA   4           HB2      ALA   4   5.950  -2.542   0.993
   35    HB3  ALA   4           HB3      ALA   4   5.799  -3.809  -0.225
   36    H    SER   5           H        SER   5   3.827  -0.215   0.196
   37    HB2  SER   5           HB2      SER   5   5.785  -0.376  -2.945
   38    HB3  SER   5           HB3      SER   5   5.777   1.385  -3.036
   39    HB   BB9   6           HB       BB9   6   1.593  -0.465  -5.817
   40    H    THR   7           H        THR   7   0.011   1.977  -2.329
   41    HA   THR   7           HA       THR   7  -2.342   2.190  -4.088
   42    HB   THR   7           HB       THR   7  -2.910   0.567  -2.388
   43    HG1  THR   7           HG1      THR   7  -4.445   2.297  -2.978
   44   HG21  THR   7          HG21      THR   7  -1.214   1.297  -0.715
   45   HG22  THR   7          HG22      THR   7  -2.813   1.020  -0.026
   46   HG23  THR   7          HG23      THR   7  -2.254   2.665  -0.318
   47    H    DBU   8           H1       DBU   8  -3.866   3.920  -3.153
   48    HB   DBU   8           HB1      DBU   8  -3.197   7.860  -3.409
   49    HG1  DBU   8           HG1      DBU   8  -2.338   7.382  -5.606
   50    HG2  DBU   8           HG2      DBU   8  -3.122   5.804  -5.534
   51    HG3  DBU   8           HG3      DBU   8  -1.483   6.002  -4.913
   52    HB   BB9   9           HB2      BB9   9  -5.029   8.192   1.277
   53    H    TS9  10           HN1      TS9  10  -4.561   3.680   0.908
   54    HA   TS9  10           HA       TS9  10  -6.013   3.700   3.428
   55    HG3  TS9  10           HG3      TS9  10  -4.298   1.828   1.126
   56   HG21  TS9  10          HG21      TS9  10  -5.373   0.650   4.020
   57   HG22  TS9  10          HG22      TS9  10  -6.763   0.087   3.096
   58   HG23  TS9  10          HG23      TS9  10  -6.907   1.508   4.130
   59    HG1  TS9  10           HG1      TS9  10  -6.774   2.869   0.652
   60    HD2  TS9  10           HD2      TS9  10  -8.752   2.260   2.473
   61   HD11  TS9  10          HD11      TS9  10  -7.042   0.443   0.183
   62   HD12  TS9  10          HD12      TS9  10  -8.549   1.353   0.110
   63   HD13  TS9  10          HD13      TS9  10  -8.190   0.354   1.518
   64    HB   BB9  11           HB       BB9  11  -1.954   2.884   6.550
   65    H    THR  12           H        THR  12  -1.094   1.552   2.285
   66    HA   THR  12           HA       THR  12   1.565   1.067   3.448
   67    HB   THR  12           HB       THR  12   1.770  -0.985   2.053
   68   HG21  THR  12          HG21      THR  12  -0.598  -1.010   3.931
   69   HG22  THR  12          HG22      THR  12   1.090  -1.140   4.422
   70   HG23  THR  12          HG23      THR  12   0.358  -2.408   3.440
   71    HB   BB9  13           HB       BB9  13   1.829   3.844  -1.282
   72    HC   BB9  13           HC       BB9  13   4.151   2.724  -1.776
   73    HB2  MH6  14           HB2      MH6  14   6.800  -0.400  -0.866
   74    HB3  MH6  14           HB3      MH6  14   7.616   0.916  -1.698
   75    HB   BB9  15           HB       BB9  15   8.894   2.953   3.725
   76    H    DHA  16           HN       DHA  16  10.393   0.176   0.505
   77    HB1  DHA  16           HB1      DHA  16  13.220   0.710   2.832
   78    HB2  DHA  16           HB2      DHA  16  14.321  -0.438   1.862
   79    HN1  NH2  17           HT1      DHA  16  13.768  -2.302  -0.986
   80    HN2  NH2  17           HT2      DHA  16  14.437  -1.559   0.394
  Start of MODEL   19
    1    HC3  QUA   0           HC3      QUA   0   0.208  -1.947  -2.416
    2    HC8  QUA   0           HC8      QUA   0  -4.556  -2.340   0.781
    3    H16  QUA   0           H16      QUA   0  -5.494  -0.609  -1.268
    4   HC71  QUA   0          HC71      QUA   0  -6.626  -2.917  -0.657
    5    H13  QUA   0           H13      QUA   0  -2.444  -2.467  -4.876
    6    H15  QUA   0           H15      QUA   0   0.328  -2.758  -4.616
    7    HC5  QUA   0           HC5      QUA   0  -4.282  -2.881  -4.096
    8   H141  QUA   0          H141      QUA   0  -2.286  -4.769  -3.824
    9   H142  QUA   0          H142      QUA   0  -0.536  -4.612  -3.978
   10   H143  QUA   0          H143      QUA   0  -1.555  -4.588  -5.418
   11    HC6  QUA   0           HC6      QUA   0  -6.289  -3.468  -3.044
   12    H    ILE   1           H        ILE   1  -4.347  -4.722  -0.570
   13    HA   ILE   1           HA       ILE   1  -6.052  -3.831   1.388
   14    HB   ILE   1           HB       ILE   1  -6.768  -6.137   2.192
   15   HG12  ILE   1          HG12      ILE   1  -6.488  -6.849  -0.734
   16   HG13  ILE   1          HG13      ILE   1  -5.329  -7.349   0.493
   17   HG21  ILE   1          HG21      ILE   1  -8.102  -5.129  -0.315
   18   HG22  ILE   1          HG22      ILE   1  -8.276  -4.388   1.275
   19   HG23  ILE   1          HG23      ILE   1  -8.850  -6.032   1.003
   20   HD11  ILE   1          HD11      ILE   1  -6.812  -9.160   0.096
   21   HD12  ILE   1          HD12      ILE   1  -8.225  -8.124   0.287
   22   HD13  ILE   1          HD13      ILE   1  -7.206  -8.488   1.679
   23    H    ALA   2           H        ALA   2  -3.551  -5.917   0.184
   24    HA   ALA   2           HA       ALA   2  -1.935  -5.353   2.511
   25    HB1  ALA   2           HB1      ALA   2  -1.426  -7.677   3.036
   26    HB2  ALA   2           HB2      ALA   2  -2.582  -8.216   1.816
   27    HB3  ALA   2           HB3      ALA   2  -3.146  -7.348   3.245
   28    H    DHA   3           H        DHA   3  -0.169  -4.666   1.632
   29    HB1  DHA   3           HB1      DHA   3   0.691  -6.653  -1.374
   30    HB2  DHA   3           HB2      DHA   3   2.258  -5.672  -1.638
   31    H    ALA   4           H        ALA   4   3.291  -4.352  -1.045
   32    HA   ALA   4           HA       ALA   4   3.547  -2.192   0.948
   33    HB1  ALA   4           HB1      ALA   4   5.167  -3.972   1.393
   34    HB2  ALA   4           HB2      ALA   4   5.965  -2.480   0.894
   35    HB3  ALA   4           HB3      ALA   4   5.791  -3.813  -0.249
   36    H    SER   5           H        SER   5   3.814  -0.193   0.166
   37    HB2  SER   5           HB2      SER   5   5.808  -0.323  -2.954
   38    HB3  SER   5           HB3      SER   5   5.821   1.439  -3.012
   39    HB   BB9   6           HB       BB9   6   1.653  -0.338  -5.880
   40    H    THR   7           H        THR   7   0.030   2.040  -2.364
   41    HA   THR   7           HA       THR   7  -2.307   2.272  -4.143
   42    HB   THR   7           HB       THR   7  -2.916   0.643  -2.483
   43    HG1  THR   7           HG1      THR   7  -4.758   1.624  -1.841
   44   HG21  THR   7          HG21      THR   7  -2.209   2.665  -0.357
   45   HG22  THR   7          HG22      THR   7  -1.186   1.301  -0.807
   46   HG23  THR   7          HG23      THR   7  -2.782   1.015  -0.114
   47    H    DBU   8           H1       DBU   8  -3.835   3.999  -3.275
   48    HB   DBU   8           HB1      DBU   8  -3.203   7.938  -3.481
   49    HG1  DBU   8           HG1      DBU   8  -1.485   6.076  -4.987
   50    HG2  DBU   8           HG2      DBU   8  -2.314   7.474  -5.670
   51    HG3  DBU   8           HG3      DBU   8  -3.123   5.907  -5.620
   52    HB   BB9   9           HB2      BB9   9  -5.050   8.231   1.210
   53    H    TS9  10           HN1      TS9  10  -4.535   3.725   0.813
   54    HA   TS9  10           HA       TS9  10  -5.998   3.687   3.321
   55    HG3  TS9  10           HG3      TS9  10  -4.868   1.604   0.478
   56   HG21  TS9  10          HG21      TS9  10  -6.579   0.039   2.964
   57   HG22  TS9  10          HG22      TS9  10  -6.664   1.407   4.073
   58   HG23  TS9  10          HG23      TS9  10  -5.129   0.582   3.803
   59    HG1  TS9  10           HG1      TS9  10  -6.858   2.970   0.724
   60    HD2  TS9  10           HD2      TS9  10  -8.462   3.322   2.046
   61   HD11  TS9  10          HD11      TS9  10  -6.908   0.865  -0.345
   62   HD12  TS9  10          HD12      TS9  10  -8.555   1.178   0.202
   63   HD13  TS9  10          HD13      TS9  10  -7.525   0.061   1.098
   64    HB   BB9  11           HB       BB9  11  -1.925   3.038   6.472
   65    H    THR  12           H        THR  12  -1.090   1.488   2.278
   66    HA   THR  12           HA       THR  12   1.582   1.070   3.444
   67    HB   THR  12           HB       THR  12   1.812  -0.969   2.003
   68   HG21  THR  12          HG21      THR  12   1.263  -1.172   4.387
   69   HG22  THR  12          HG22      THR  12   0.463  -2.425   3.439
   70   HG23  THR  12          HG23      THR  12  -0.452  -1.028   4.005
   71    HB   BB9  13           HB       BB9  13   1.816   3.852  -1.283
   72    HC   BB9  13           HC       BB9  13   4.171   2.773  -1.756
   73    HB2  MH6  14           HB2      MH6  14   6.781  -0.396  -0.852
   74    HB3  MH6  14           HB3      MH6  14   7.633   0.917  -1.651
   75    HB   BB9  15           HB       BB9  15   8.836   2.904   3.813
   76    H    DHA  16           HN       DHA  16  10.350   0.095   0.630
   77    HB1  DHA  16           HB1      DHA  16  13.101   0.506   3.069
   78    HB2  DHA  16           HB2      DHA  16  14.199  -0.665   2.126
   79    HN1  NH2  17           HT1      DHA  16  13.704  -2.468  -0.766
   80    HN2  NH2  17           HT2      DHA  16  14.338  -1.766   0.649
  Start of MODEL   20
    1    HC3  QUA   0           HC3      QUA   0   0.283  -1.999  -2.383
    2    HC8  QUA   0           HC8      QUA   0  -4.563  -2.219   0.709
    3    H16  QUA   0           H16      QUA   0  -5.747  -0.674  -1.301
    4   HC71  QUA   0          HC71      QUA   0  -6.607  -2.799  -0.758
    5    H13  QUA   0           H13      QUA   0  -2.320  -2.494  -4.896
    6    H15  QUA   0           H15      QUA   0   0.099  -2.856  -5.396
    7    HC5  QUA   0           HC5      QUA   0  -4.189  -2.879  -4.149
    8   H141  QUA   0          H141      QUA   0  -1.218  -4.636  -5.373
    9   H142  QUA   0          H142      QUA   0  -2.386  -4.777  -4.060
   10   H143  QUA   0          H143      QUA   0  -0.660  -4.711  -3.703
   11    HC6  QUA   0           HC6      QUA   0  -6.231  -3.405  -3.128
   12    H    ILE   1           H        ILE   1  -4.369  -4.649  -0.601
   13    HA   ILE   1           HA       ILE   1  -6.074  -3.675   1.327
   14    HB   ILE   1           HB       ILE   1  -6.778  -5.977   2.192
   15   HG12  ILE   1          HG12      ILE   1  -6.526  -6.698  -0.736
   16   HG13  ILE   1          HG13      ILE   1  -5.384  -7.221   0.496
   17   HG21  ILE   1          HG21      ILE   1  -8.304  -4.239   1.316
   18   HG22  ILE   1          HG22      ILE   1  -8.880  -5.878   1.014
   19   HG23  ILE   1          HG23      ILE   1  -8.145  -4.949  -0.292
   20   HD11  ILE   1          HD11      ILE   1  -8.311  -7.908   0.360
   21   HD12  ILE   1          HD12      ILE   1  -7.215  -8.382   1.658
   22   HD13  ILE   1          HD13      ILE   1  -6.953  -8.981   0.020
   23    H    ALA   2           H        ALA   2  -3.529  -5.694   0.169
   24    HA   ALA   2           HA       ALA   2  -1.935  -5.109   2.489
   25    HB1  ALA   2           HB1      ALA   2  -2.646  -7.983   1.909
   26    HB2  ALA   2           HB2      ALA   2  -3.134  -7.052   3.325
   27    HB3  ALA   2           HB3      ALA   2  -1.433  -7.440   3.068
   28    H    DHA   3           H        DHA   3  -0.111  -4.538   1.652
   29    HB1  DHA   3           HB1      DHA   3   0.667  -6.552  -1.360
   30    HB2  DHA   3           HB2      DHA   3   2.269  -5.630  -1.625
   31    H    ALA   4           H        ALA   4   3.361  -4.373  -1.025
   32    HA   ALA   4           HA       ALA   4   3.707  -2.216   0.961
   33    HB1  ALA   4           HB1      ALA   4   5.328  -4.028   1.287
   34    HB2  ALA   4           HB2      ALA   4   6.113  -2.528   0.791
   35    HB3  ALA   4           HB3      ALA   4   5.877  -3.828  -0.377
   36    H    SER   5           H        SER   5   3.831  -0.216   0.168
   37    HB2  SER   5           HB2      SER   5   5.779  -0.283  -2.995
   38    HB3  SER   5           HB3      SER   5   5.766   1.479  -3.028
   39    HB   BB9   6           HB       BB9   6   1.565  -0.379  -5.816
   40    H    THR   7           H        THR   7   0.004   2.002  -2.276
   41    HA   THR   7           HA       THR   7  -2.379   2.203  -4.001
   42    HB   THR   7           HB       THR   7  -2.918   0.564  -2.322
   43    HG1  THR   7           HG1      THR   7  -4.608   1.984  -2.750
   44   HG21  THR   7          HG21      THR   7  -2.750   0.955   0.043
   45   HG22  THR   7          HG22      THR   7  -2.215   2.614  -0.219
   46   HG23  THR   7          HG23      THR   7  -1.173   1.268  -0.678
   47    H    DBU   8           H1       DBU   8  -3.813   3.966  -3.406
   48    HB   DBU   8           HB1      DBU   8  -3.241   7.887  -3.511
   49    HG1  DBU   8           HG1      DBU   8  -3.129   5.817  -5.630
   50    HG2  DBU   8           HG2      DBU   8  -1.494   6.071  -5.018
   51    HG3  DBU   8           HG3      DBU   8  -2.394   7.418  -5.717
   52    HB   BB9   9           HB2      BB9   9  -5.077   8.187   1.181
   53    H    TS9  10           HN1      TS9  10  -4.547   3.684   0.793
   54    HA   TS9  10           HA       TS9  10  -6.059   3.656   3.276
   55    HG3  TS9  10           HG3      TS9  10  -4.832   0.295   1.425
   56   HG21  TS9  10          HG21      TS9  10  -6.758   1.337   4.002
   57   HG22  TS9  10          HG22      TS9  10  -5.204   0.545   3.736
   58   HG23  TS9  10          HG23      TS9  10  -6.635  -0.012   2.876
   59    HG1  TS9  10           HG1      TS9  10  -6.942   2.963   0.679
   60    HD2  TS9  10           HD2      TS9  10  -8.399   1.798   2.827
   61   HD11  TS9  10          HD11      TS9  10  -7.859   0.131   1.162
   62   HD12  TS9  10          HD12      TS9  10  -7.015   0.737  -0.262
   63   HD13  TS9  10          HD13      TS9  10  -8.649   1.291   0.096
   64    HB   BB9  11           HB       BB9  11  -2.067   2.879   6.496
   65    H    THR  12           H        THR  12  -1.103   1.523   2.263
   66    HA   THR  12           HA       THR  12   1.544   1.088   3.474
   67    HB   THR  12           HB       THR  12   1.799  -0.959   2.053
   68   HG21  THR  12          HG21      THR  12   0.430  -2.413   3.462
   69   HG22  THR  12          HG22      THR  12  -0.522  -1.026   3.990
   70   HG23  THR  12          HG23      THR  12   1.181  -1.145   4.431
   71    HB   BB9  13           HB       BB9  13   1.833   3.872  -1.244
   72    HC   BB9  13           HC       BB9  13   4.165   2.772  -1.729
   73    HB2  MH6  14           HB2      MH6  14   6.811  -0.375  -0.928
   74    HB3  MH6  14           HB3      MH6  14   7.612   0.979  -1.712
   75    HB   BB9  15           HB       BB9  15   8.892   2.779   3.797
   76    H    DHA  16           HN       DHA  16  10.331   0.031   0.529
   77    HB1  DHA  16           HB1      DHA  16  13.189   0.504   2.827
   78    HB2  DHA  16           HB2      DHA  16  14.238  -0.706   1.877
   79    HN1  NH2  17           HT1      DHA  16  13.589  -2.628  -0.911
   80    HN2  NH2  17           HT2      DHA  16  14.298  -1.868   0.438