*HEADER    ANTIBIOTIC                              27-AUG-10   2L2Y              
*TITLE     THIOSTREPTON, EPIMER FORM 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 2L2Y    0                                                


# Intraresidue NOEs

assign (resid  0 and name HC3 ) (resid  0 and name H13 ) 3.61 1.95 1.95
assign (resid  0 and name HC3 ) (resid  0 and name H14#) 3.01 1.13 1.13
assign (resid  0 and name HC3 ) (resid  0 and name HC5 ) 4.35 2.84 2.15
assign (resid  0 and name HC5 ) (resid  0 and name H13 ) 2.05 0.53 0.53
assign (resid  0 and name HC5 ) (resid  0 and name H14#) 2.66 0.89 0.89
assign (resid  0 and name HC5 ) (resid  0 and name HC6 ) 1.84 0.42 0.42
assign (resid  0 and name HC6 ) (resid  0 and name H13 ) 4.05 2.05 2.05
assign (resid  0 and name HC6 ) (resid  0 and name HC71) 2.66 0.89 0.89
assign (resid  0 and name HC6 ) (resid  0 and name HC8 ) 4.50 3.04 2.00
assign (resid  0 and name H13 ) (resid  0 and name H14#) 2.44 0.75 0.75
assign (resid  1 and name HA  ) (resid  1 and name HB  ) 2.49 0.78 0.78
assign (resid  1 and name HA  ) (resid  1 and name HG12) 4.43 2.94 2.07
assign (resid  1 and name HA  ) (resid  1 and name HG2#) 2.49 0.78 0.78
assign (resid  1 and name HA  ) (resid  1 and name HD1#) 4.18 3.06 2.32
assign (resid  1 and name HB  ) (resid  1 and name HG12) 2.84 1.01 1.01
assign (resid  1 and name HB  ) (resid  1 and name HG13) 2.78 0.97 0.97
assign (resid  1 and name HG13) (resid  1 and name HD1#) 2.20 0.61 0.61
assign (resid  2 and name H   ) (resid  2 and name HA  ) 2.79 0.97 0.97
assign (resid  2 and name H   ) (resid  2 and name HB# ) 2.63 1.04 1.04
assign (resid  2 and name HA  ) (resid  2 and name HB# ) 2.45 0.75 0.75
assign (resid  3 and name H   ) (resid  3 and name HB1 ) 3.38 1.72 1.72
assign (resid  3 and name H   ) (resid  3 and name HB2 ) 3.77 2.13 2.13
assign (resid  3 and name HB1 ) (resid  3 and name HB2 ) 1.67 0.35 0.53
assign (resid  4 and name H   ) (resid  4 and name HA  ) 2.70 0.91 0.91
assign (resid  4 and name H   ) (resid  4 and name HB# ) 2.49 0.78 0.78
assign (resid  4 and name HA  ) (resid  4 and name HB# ) 2.37 0.70 0.70
assign (resid  5 and name H   ) (resid  5 and name HB2 ) 3.59 1.93 1.93
assign (resid  5 and name H   ) (resid  5 and name HB3 ) 3.95 2.73 2.55
assign (resid  5 and name HB2 ) (resid  5 and name HB3 ) 1.93 0.47 0.47
assign (resid  7 and name H   ) (resid  7 and name HA  ) 2.57 0.83 0.83
assign (resid  7 and name H   ) (resid  7 and name HG2#) 2.66 0.88 0.88
assign (resid  7 and name HA  ) (resid  7 and name HB  ) 2.95 1.09 1.09
assign (resid  8 and name H1  ) (resid  8 and name HG# ) 2.82 0.99 0.99
assign (resid  8 and name HB1 ) (resid  8 and name HG# ) 2.24 0.63 0.63
assign (resid  9 and name HA  ) (resid  9 and name HB2 ) 4.15 2.58 2.35
assign (resid  9 and name HA  ) (resid  9 and name HB3 ) 2.76 0.95 0.95
assign (resid 10 and name H   ) (resid 10 and name HA  ) 2.56 0.82 0.82
assign (resid 10 and name H   ) (resid 10 and name HG1 ) 2.61 0.85 0.85
assign (resid 10 and name H   ) (resid 10 and name HG2#) 3.99 2.39 2.39
assign (resid 10 and name H   ) (resid 10 and name HD1#) 4.03 2.44 2.44
assign (resid 10 and name HA  ) (resid 10 and name HG1 ) 3.22 1.30 1.30
assign (resid 10 and name HA  ) (resid 10 and name HG2#) 2.49 0.78 0.78
assign (resid 10 and name HA  ) (resid 10 and name HD1#) 2.85 1.02 1.02
assign (resid 10 and name HG1 ) (resid 10 and name HG2#) 2.59 0.84 0.84
assign (resid 10 and name HG1 ) (resid 10 and name HD1#) 2.25 0.63 0.63
assign (resid 12 and name H   ) (resid 12 and name HA  ) 2.28 0.65 0.65
assign (resid 12 and name H   ) (resid 12 and name HB  ) 3.89 2.27 2.27
assign (resid 12 and name H   ) (resid 12 and name HG2#) 2.82 0.99 0.99
assign (resid 12 and name HA  ) (resid 12 and name HB  ) 2.60 0.84 0.84
assign (resid 12 and name HA  ) (resid 12 and name HG2#) 2.43 0.74 0.74
assign (resid 12 and name HB  ) (resid 12 and name HG2#) 2.13 0.57 0.57
assign (resid 13 and name HB  ) (resid 13 and name HC  ) 2.36 0.70 0.70
assign (resid 14 and name HB2 ) (resid 14 and name HB3 ) 2.28 0.65 0.65
assign (resid 16 and name H   ) (resid 16 and name HB1 ) 3.21 1.54 1.54
assign (resid 16 and name H   ) (resid 16 and name HB2 ) 3.58 1.92 1.92
assign (resid 16 and name HB1 ) (resid 16 and name HB2 ) 1.81 0.41 0.41
assign (resid 17 and name HN1 ) (resid 17 and name HN2 ) 1.63 0.33 0.57


# Sequential NOEs

assign (resid  0 and name HC6 ) (resid  1 and name HA  ) 4.74 3.36 1.76
assign (resid  0 and name HC6 ) (resid  1 and name HG2#) 3.67 2.36 2.36
assign (resid  0 and name HC71) (resid  1 and name HA  ) 2.34 0.68 0.68
assign (resid  0 and name HC8 ) (resid  1 and name HA  ) 2.23 0.62 0.62
assign (resid  0 and name HC8 ) (resid  1 and name HB  ) 5.21 4.07 1.29
assign (resid  0 and name HC8 ) (resid  1 and name HG12) 5.24 4.80 1.26
assign (resid  0 and name H14#) (resid  1 and name HD1#) 2.13 0.79 0.79
assign (resid  1 and name HA  ) (resid  2 and name H   ) 3.31 1.64 1.64
assign (resid  1 and name HA  ) (resid  2 and name HA  ) 4.10 2.94 2.40
assign (resid  1 and name HB  ) (resid  2 and name H   ) 3.58 1.92 1.92
assign (resid  1 and name HG12) (resid  2 and name H   ) 3.18 1.52 1.52
assign (resid  1 and name HG13) (resid  2 and name H   ) 3.97 2.36 2.36
assign (resid  1 and name HG2#) (resid  2 and name H   ) 3.98 2.38 2.38
assign (resid  2 and name HA  ) (resid  3 and name H   ) 2.06 0.53 0.53
assign (resid  2 and name HB# ) (resid  3 and name H   ) 2.74 0.94 0.94
assign (resid  2 and name HB# ) (resid  3 and name HB1 ) 3.81 2.54 2.54
assign (resid  2 and name HB# ) (resid  3 and name HB2 ) 4.07 2.90 2.43
assign (resid  3 and name H   ) (resid  4 and name H   ) 3.27 1.60 1.60
assign (resid  3 and name H   ) (resid  4 and name HB# ) 3.23 1.57 1.57
assign (resid  3 and name HB1 ) (resid  4 and name H   ) 3.48 1.51 1.51
assign (resid  3 and name HB1 ) (resid  4 and name HB# ) 3.36 1.70 1.70
assign (resid  3 and name HB2 ) (resid  4 and name H   ) 1.81 0.41 0.41
assign (resid  3 and name HB2 ) (resid  4 and name HB# ) 4.01 2.41 2.41
assign (resid  4 and name H   ) (resid  5 and name H   ) 3.57 1.91 1.91
assign (resid  4 and name HA  ) (resid  5 and name H   ) 2.16 0.58 0.58
assign (resid  4 and name HB# ) (resid  5 and name H   ) 3.49 1.82 1.82
assign (resid  4 and name HB# ) (resid  5 and name HB2 ) 3.68 2.37 2.37
assign (resid  5 and name HB2 ) (resid  6 and name HB  ) 3.73 2.09 2.09
assign (resid  6 and name HB  ) (resid  7 and name H   ) 3.92 2.31 2.31
assign (resid  6 and name HB  ) (resid  7 and name HA  ) 4.74 3.93 1.76
assign (resid  7 and name H   ) (resid  8 and name H1  ) 3.55 1.89 1.89
assign (resid  7 and name HA  ) (resid  8 and name H1  ) 2.51 0.79 0.79
assign (resid  7 and name HA  ) (resid  8 and name HG# ) 2.64 0.87 0.87
assign (resid  7 and name HB  ) (resid  8 and name H1  ) 4.49 3.53 2.01
assign (resid  7 and name HG2#) (resid  8 and name H1  ) 2.84 1.01 1.01
assign (resid  9 and name HA  ) (resid 10 and name H   ) 3.28 1.61 1.61
assign (resid  9 and name HB2 ) (resid 10 and name HA  ) 4.31 3.26 2.19
assign (resid 10 and name HA  ) (resid 11 and name HB  ) 4.74 3.93 1.76
assign (resid 10 and name HG2#) (resid 11 and name HB  ) 3.08 1.66 1.66
assign (resid 11 and name HB  ) (resid 12 and name HA  ) 4.32 3.27 2.18
assign (resid 11 and name HB  ) (resid 12 and name HG2#) 3.30 1.90 1.90
assign (resid 13 and name HC  ) (resid 14 and name HB2 ) 4.87 4.16 1.63
assign (resid 13 and name HC  ) (resid 14 and name HB3 ) 4.14 2.57 2.36
assign (resid 15 and name HB  ) (resid 16 and name H   ) 3.97 2.76 2.53
assign (resid 15 and name HB  ) (resid 16 and name HB1 ) 4.35 2.84 2.15
assign (resid 16 and name HB2 ) (resid 17 and name HN1 ) 3.29 1.35 1.35
assign (resid 16 and name HB2 ) (resid 17 and name HN2 ) 2.22 0.74 0.74
assign (resid  0 and name HC3 ) (resid 12 and name HG2#) 3.98 2.78 2.52
assign (resid  5 and name H   ) (resid 13 and name HB  ) 4.33 3.28 2.17
assign (resid  5 and name H   ) (resid 13 and name HC  ) 3.43 1.76 1.76
assign (resid  5 and name HB2 ) (resid 13 and name HB  ) 5.51 5.31 0.99
assign (resid  5 and name HB2 ) (resid 13 and name HC  ) 3.91 2.29 2.29
assign (resid  5 and name HB3 ) (resid 13 and name HB  ) 4.42 2.93 2.08
assign (resid  5 and name HB3 ) (resid 13 and name HC  ) 2.25 0.63 0.63
assign (resid  5 and name H   ) (resid 14 and name HB2 ) 3.20 1.53 1.53
assign (resid  5 and name HB2 ) (resid 14 and name HB2 ) 2.94 1.08 1.08
assign (resid  5 and name HB2 ) (resid 14 and name HB3 ) 3.23 1.56 1.56
assign (resid  5 and name HB3 ) (resid 14 and name HB2 ) 2.64 0.87 0.87
assign (resid  5 and name HB3 ) (resid 14 and name HB3 ) 2.79 0.97 0.97


# Medium and long range NOEs

assign (resid  0 and name HC3 ) (resid  3 and name HB1 ) 3.46 1.80 1.80
assign (resid  0 and name HC3 ) (resid  6 and name HB  ) 3.22 1.29 1.29
assign (resid  0 and name HC3 ) (resid  7 and name HA  ) 4.44 2.96 2.06
assign (resid  0 and name HC3 ) (resid  7 and name HB  ) 4.11 2.96 2.39
assign (resid  0 and name HC3 ) (resid  7 and name HG2#) 3.89 2.64 2.61
assign (resid  0 and name HC8 ) (resid  2 and name H   ) 3.54 1.88 1.88
assign (resid  0 and name HC8 ) (resid 10 and name HD1#) 3.68 2.03 2.03
assign (resid  0 and name HC8 ) (resid 10 and name HG2#) 3.56 1.90 1.90
assign (resid  0 and name H13 ) (resid  6 and name HB  ) 4.34 2.83 2.16
assign (resid  0 and name H14#) (resid  3 and name HB1 ) 2.55 0.82 0.82
assign (resid  0 and name H14#) (resid  3 and name HB2 ) 3.14 1.24 1.24
assign (resid  0 and name H14#) (resid  6 and name HB  ) 4.37 2.86 2.13
assign (resid  1 and name HA  ) (resid 10 and name HD1#) 3.75 2.11 2.11
assign (resid  1 and name HA  ) (resid 10 and name HG2#) 3.70 2.05 2.05
assign (resid  2 and name H   ) (resid 12 and name HG2#) 4.07 2.90 2.43
assign (resid  2 and name HA  ) (resid 12 and name HG2#) 3.04 1.16 1.16
assign (resid  3 and name H   ) (resid  7 and name H   ) 3.76 2.47 2.47
assign (resid  3 and name H   ) (resid 12 and name HB  ) 3.50 1.84 1.84
assign (resid  3 and name H   ) (resid 12 and name HG2#) 2.48 0.77 0.77
assign (resid  4 and name HA  ) (resid  7 and name H   ) 4.11 2.54 2.39
assign (resid  4 and name HA  ) (resid 12 and name HA  ) 4.94 4.27 1.56
assign (resid  4 and name HA  ) (resid 12 and name HB  ) 2.68 0.90 0.90
assign (resid  4 and name HA  ) (resid 12 and name HG2#) 3.51 1.84 1.84
assign (resid  4 and name HB# ) (resid 12 and name HA  ) 4.86 4.14 1.64
assign (resid  4 and name HB# ) (resid 12 and name HB  ) 4.56 3.12 1.94
assign (resid  4 and name HB# ) (resid 14 and name HB2 ) 3.66 2.01 2.01
assign (resid  5 and name H   ) (resid  7 and name H   ) 3.64 2.32 2.32
assign (resid  5 and name H   ) (resid 12 and name HA  ) 3.88 2.25 2.25
assign (resid  5 and name H   ) (resid 12 and name HB  ) 2.58 0.83 0.83
assign (resid  5 and name H   ) (resid 12 and name HG2#) 4.04 2.44 2.44
assign (resid  6 and name HB  ) (resid  8 and name HG# ) 3.56 2.22 2.22
assign (resid  7 and name H   ) (resid 13 and name HB  ) 2.49 0.78 0.78
assign (resid  7 and name H   ) (resid 13 and name HC  ) 3.40 1.74 1.74
assign (resid  7 and name HA  ) (resid 13 and name HB  ) 4.88 3.57 1.62
assign (resid  7 and name HG2#) (resid  9 and name HA  ) 4.56 3.63 1.94
assign (resid  7 and name HG2#) (resid 10 and name H   ) 2.67 0.89 0.89
assign (resid  7 and name HG2#) (resid 12 and name H   ) 2.97 1.10 1.10
assign (resid  7 and name HG2#) (resid 12 and name HA  ) 4.67 3.27 1.83
assign (resid  7 and name HG2#) (resid 13 and name HB  ) 3.48 1.81 1.81
assign (resid 14 and name HB2 ) (resid 16 and name H   ) 3.97 2.37 2.37
assign (resid 14 and name HB3 ) (resid 16 and name H   ) 3.75 2.11 2.11


# Ambiguous NOEs

assign (resid  0 and name H14#) (resid  0 and name HC8 ) 4.29 2.76 2.21
    or (resid  0 and name H14#) (resid  7 and name HA  )
    or (resid  1 and name HG13) (resid  0 and name HC8 )
assign (resid  0 and name H14#) (resid  0 and name HC6 ) 4.19 2.64 2.31
    or (resid  1 and name HG13) (resid  0 and name HC6 )
assign (resid  2 and name H   ) (resid  1 and name HG13) 3.76 2.13 2.13
    or (resid  2 and name H   ) (resid  0 and name H14#)
assign (resid  0 and name H13 ) (resid  0 and name HC3 ) 3.15 1.49 1.49
    or (resid  3 and name HB2 ) (resid  0 and name HC3 )
assign (resid  0 and name HC8 ) (resid  0 and name HC6 ) 4.92 4.23 1.58
    or (resid  7 and name HA  ) (resid  0 and name HC6 )
assign (resid  7 and name HG2#) (resid  7 and name HA  ) 3.48 1.82 1.82
    or (resid  7 and name HG2#) (resid  0 and name HC8 )
assign (resid  7 and name HG2#) (resid 12 and name HB  ) 4.17 2.61 2.33
    or (resid  7 and name HG2#) (resid  8 and name HB1 )
assign (resid 12 and name HG2#) (resid  3 and name HB2 ) 3.98 2.77 2.52
    or (resid  8 and name HG# ) (resid  0 and name H13 )
    or (resid  8 and name HG# ) (resid 13 and name HC  )
    or (resid 12 and name HG2#) (resid 13 and name HC  )
    or (resid 12 and name HG2#) (resid  0 and name H13 )
assign (resid 12 and name HG2#) (resid  0 and name HC3 ) 3.43 1.76 1.76
    or (resid  8 and name HG# ) (resid  0 and name HC3 )
assign (resid 12 and name HG2#) (resid 12 and name HB  ) 1.91 0.45 0.45
    or (resid  8 and name HG# ) (resid  8 and name HB1 )
assign (resid  2 and name HB# ) (resid  1 and name HA  ) 3.36 1.98 1.98
    or (resid 10 and name HG2#) (resid  1 and name HA  )
assign (resid  8 and name HG# ) (resid  7 and name H   ) 2.94 1.30 1.30
    or (resid 12 and name HG2#) (resid  7 and name H   )
assign (resid  8 and name HG# ) (resid 13 and name HB  ) 3.68 2.03 2.03
    or (resid 12 and name HG2#) (resid 13 and name HB  )

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HC3  QUA   0           HC3      QUA   0  -0.353  -2.033  -2.499
    2    HC8  QUA   0           HC8      QUA   0  -4.824  -2.342   1.116
    3    H16  QUA   0           H16      QUA   0  -5.060  -0.179  -0.329
    4   HC71  QUA   0          HC71      QUA   0  -6.955  -3.077  -0.089
    5    H13  QUA   0           H13      QUA   0  -3.222  -2.380  -4.715
    6    H15  QUA   0           H15      QUA   0  -1.366  -1.952  -5.660
    7    HC5  QUA   0           HC5      QUA   0  -5.032  -2.735  -3.772
    8   H141  QUA   0          H141      QUA   0  -2.599  -4.570  -5.354
    9   H142  QUA   0          H142      QUA   0  -3.189  -4.715  -3.694
   10   H143  QUA   0          H143      QUA   0  -1.455  -4.714  -4.022
   11    HC6  QUA   0           HC6      QUA   0  -6.914  -3.366  -2.542
   12    H    ILE   1           H        ILE   1  -4.505  -4.616  -0.382
   13    HA   ILE   1           HA       ILE   1  -6.378  -4.305   1.670
   14    HB   ILE   1           HB       ILE   1  -6.487  -6.693   2.279
   15   HG12  ILE   1          HG12      ILE   1  -4.566  -7.555   1.016
   16   HG13  ILE   1          HG13      ILE   1  -6.026  -8.437   0.607
   17   HG21  ILE   1          HG21      ILE   1  -8.175  -7.341   0.543
   18   HG22  ILE   1          HG22      ILE   1  -7.724  -5.878  -0.336
   19   HG23  ILE   1          HG23      ILE   1  -8.414  -5.758   1.282
   20   HD11  ILE   1          HD11      ILE   1  -4.941  -8.147  -1.423
   21   HD12  ILE   1          HD12      ILE   1  -4.482  -6.483  -1.063
   22   HD13  ILE   1          HD13      ILE   1  -6.163  -6.877  -1.429
   23    H    ALA   2           H        ALA   2  -3.438  -5.754   0.394
   24    HA   ALA   2           HA       ALA   2  -1.828  -4.627   2.452
   25    HB1  ALA   2           HB1      ALA   2  -2.699  -6.462   3.772
   26    HB2  ALA   2           HB2      ALA   2  -0.995  -6.742   3.415
   27    HB3  ALA   2           HB3      ALA   2  -2.239  -7.616   2.521
   28    H    DHA   3           H        DHA   3  -0.073  -4.094   1.427
   29    HB1  DHA   3           HB1      DHA   3   0.467  -6.257  -1.503
   30    HB2  DHA   3           HB2      DHA   3   2.133  -5.480  -1.833
   31    H    ALA   4           H        ALA   4   3.327  -4.253  -1.284
   32    HA   ALA   4           HA       ALA   4   3.954  -2.301   0.833
   33    HB1  ALA   4           HB1      ALA   4   5.347  -4.307   0.971
   34    HB2  ALA   4           HB2      ALA   4   6.295  -2.867   0.591
   35    HB3  ALA   4           HB3      ALA   4   5.902  -4.028  -0.679
   36    H    SER   5           H        SER   5   3.970  -0.289   0.113
   37    HB2  SER   5           HB2      SER   5   5.913  -0.149  -3.054
   38    HB3  SER   5           HB3      SER   5   5.808   1.611  -3.030
   39    HB   BB9   6           HB       BB9   6   1.679  -0.279  -5.867
   40    H    THR   7           H        THR   7  -0.138   1.282  -1.997
   41    HA   THR   7           HA       THR   7  -2.445   1.735  -3.770
   42    HB   THR   7           HB       THR   7  -2.986   0.279  -1.895
   43    HG1  THR   7           HG1      THR   7  -4.808   1.329  -2.109
   44   HG21  THR   7          HG21      THR   7  -2.260   2.574  -0.076
   45   HG22  THR   7          HG22      THR   7  -1.251   1.152  -0.334
   46   HG23  THR   7          HG23      THR   7  -2.845   0.980   0.399
   47    H    DBU   8           H1       DBU   8  -3.803   3.624  -3.027
   48    HB   DBU   8           HB1      DBU   8  -2.906   7.391  -3.910
   49    HG1  DBU   8           HG1      DBU   8  -1.999   6.428  -5.953
   50    HG2  DBU   8           HG2      DBU   8  -3.299   5.251  -5.777
   51    HG3  DBU   8           HG3      DBU   8  -1.696   4.895  -5.127
   52    HA   CYS   9           HA       CYS   9  -2.969   6.837   1.099
   53    HB2  CYS   9           HB2      CYS   9  -5.717   7.291  -0.039
   54    HB3  CYS   9           HB3      CYS   9  -4.583   8.460   0.679
   55    H    TS9  10           HN1      TS9  10  -3.922   3.916   1.046
   56    HA   TS9  10           HA       TS9  10  -5.789   4.165   3.308
   57    HG3  TS9  10           HG3      TS9  10  -4.335   1.952   1.135
   58   HG21  TS9  10          HG21      TS9  10  -6.117   1.121   3.749
   59   HG22  TS9  10          HG22      TS9  10  -7.450   0.951   2.610
   60   HG23  TS9  10          HG23      TS9  10  -7.373   2.355   3.674
   61    HG1  TS9  10           HG1      TS9  10  -6.369   3.700   0.358
   62    HD2  TS9  10           HD2      TS9  10  -7.446   4.791   1.870
   63   HD11  TS9  10          HD11      TS9  10  -8.464   1.578   0.792
   64   HD12  TS9  10          HD12      TS9  10  -7.118   1.432  -0.336
   65   HD13  TS9  10          HD13      TS9  10  -8.331   2.689  -0.571
   66    HB   BB9  11           HB       BB9  11  -2.404   1.857   6.521
   67    H    THR  12           H        THR  12  -1.080   1.644   2.164
   68    HA   THR  12           HA       THR  12   1.475   0.907   3.375
   69    HB   THR  12           HB       THR  12   1.668  -1.056   1.759
   70   HG21  THR  12          HG21      THR  12  -0.462  -1.308   3.883
   71   HG22  THR  12          HG22      THR  12   1.270  -1.287   4.212
   72   HG23  THR  12          HG23      THR  12   0.569  -2.590   3.253
   73    HB   BB9  13           HB       BB9  13   1.851   3.812  -1.278
   74    HC   BB9  13           HC       BB9  13   4.234   2.779  -1.676
   75    HB2  MH6  14           HB2      MH6  14   7.003  -0.254  -1.029
   76    HB3  MH6  14           HB3      MH6  14   7.673   1.214  -1.727
   77    HB   BB9  15           HB       BB9  15   8.785   2.577   3.983
   78    H    DHA  16           H        DHA  16  10.424   0.172   0.544
   79    HB1  DHA  16           HB1      DHA  16  14.355  -0.440   1.873
   80    HB2  DHA  16           HB2      DHA  16  13.241   0.654   2.897
   81    HN1  NH2  17           HN1      NH2  17  13.876  -2.203  -0.978
   82    HN2  NH2  17           HN2      NH2  17  14.496  -1.464   0.430
  Start of MODEL    2
    1    HC3  QUA   0           HC3      QUA   0  -0.369  -2.059  -2.508
    2    HC8  QUA   0           HC8      QUA   0  -4.857  -2.344   1.089
    3    H16  QUA   0           H16      QUA   0  -6.344  -0.767   0.684
    4   HC71  QUA   0          HC71      QUA   0  -6.983  -3.079  -0.125
    5    H13  QUA   0           H13      QUA   0  -3.230  -2.410  -4.734
    6    H15  QUA   0           H15      QUA   0  -0.712  -3.026  -5.224
    7    HC5  QUA   0           HC5      QUA   0  -5.042  -2.752  -3.799
    8   H141  QUA   0          H141      QUA   0  -1.465  -4.742  -4.024
    9   H142  QUA   0          H142      QUA   0  -2.606  -4.603  -5.361
   10   H143  QUA   0          H143      QUA   0  -3.200  -4.739  -3.703
   11    HC6  QUA   0           HC6      QUA   0  -6.932  -3.375  -2.575
   12    H    ILE   1           H        ILE   1  -4.540  -4.631  -0.416
   13    HA   ILE   1           HA       ILE   1  -6.410  -4.306   1.644
   14    HB   ILE   1           HB       ILE   1  -6.497  -6.686   2.277
   15   HG12  ILE   1          HG12      ILE   1  -4.561  -7.547   1.042
   16   HG13  ILE   1          HG13      ILE   1  -6.011  -8.444   0.628
   17   HG21  ILE   1          HG21      ILE   1  -8.435  -5.806   1.265
   18   HG22  ILE   1          HG22      ILE   1  -8.156  -7.379   0.517
   19   HG23  ILE   1          HG23      ILE   1  -7.730  -5.902  -0.347
   20   HD11  ILE   1          HD11      ILE   1  -6.142  -6.912  -1.425
   21   HD12  ILE   1          HD12      ILE   1  -4.906  -8.166  -1.395
   22   HD13  ILE   1          HD13      ILE   1  -4.469  -6.494  -1.048
   23    H    ALA   2           H        ALA   2  -3.455  -5.726   0.373
   24    HA   ALA   2           HA       ALA   2  -1.854  -4.553   2.409
   25    HB1  ALA   2           HB1      ALA   2  -2.204  -7.549   2.516
   26    HB2  ALA   2           HB2      ALA   2  -2.700  -6.390   3.751
   27    HB3  ALA   2           HB3      ALA   2  -0.988  -6.632   3.405
   28    H    DHA   3           H        DHA   3  -0.042  -4.069   1.451
   29    HB1  DHA   3           HB1      DHA   3   0.411  -6.135  -1.561
   30    HB2  DHA   3           HB2      DHA   3   2.092  -5.387  -1.885
   31    H    ALA   4           H        ALA   4   3.321  -4.215  -1.310
   32    HA   ALA   4           HA       ALA   4   4.004  -2.314   0.836
   33    HB1  ALA   4           HB1      ALA   4   5.923  -4.031  -0.722
   34    HB2  ALA   4           HB2      ALA   4   5.352  -4.365   0.913
   35    HB3  ALA   4           HB3      ALA   4   6.323  -2.926   0.594
   36    H    SER   5           H        SER   5   3.996  -0.295   0.125
   37    HB2  SER   5           HB2      SER   5   5.930  -0.122  -3.046
   38    HB3  SER   5           HB3      SER   5   5.795   1.634  -3.028
   39    HB   BB9   6           HB       BB9   6   1.683  -0.322  -5.838
   40    H    THR   7           H        THR   7  -0.133   1.288  -1.989
   41    HA   THR   7           HA       THR   7  -2.442   1.697  -3.768
   42    HB   THR   7           HB       THR   7  -2.981   0.262  -1.879
   43    HG1  THR   7           HG1      THR   7  -4.281   2.516  -1.001
   44   HG21  THR   7          HG21      THR   7  -1.263   1.139  -0.314
   45   HG22  THR   7          HG22      THR   7  -2.864   1.006   0.411
   46   HG23  THR   7          HG23      THR   7  -2.253   2.581  -0.090
   47    H    DBU   8           H1       DBU   8  -3.826   3.582  -2.993
   48    HB   DBU   8           HB1      DBU   8  -2.967   7.345  -3.943
   49    HG1  DBU   8           HG1      DBU   8  -2.094   6.367  -5.995
   50    HG2  DBU   8           HG2      DBU   8  -3.370   5.169  -5.774
   51    HG3  DBU   8           HG3      DBU   8  -1.749   4.852  -5.149
   52    HA   CYS   9           HA       CYS   9  -2.954   6.844   1.072
   53    HB2  CYS   9           HB2      CYS   9  -5.716   7.282  -0.037
   54    HB3  CYS   9           HB3      CYS   9  -4.576   8.460   0.658
   55    H    TS9  10           HN1      TS9  10  -3.929   3.919   1.067
   56    HA   TS9  10           HA       TS9  10  -5.742   4.211   3.367
   57    HG3  TS9  10           HG3      TS9  10  -4.671   2.070   0.747
   58   HG21  TS9  10          HG21      TS9  10  -7.251   2.307   3.849
   59   HG22  TS9  10          HG22      TS9  10  -5.955   1.112   3.822
   60   HG23  TS9  10          HG23      TS9  10  -7.351   0.922   2.765
   61    HG1  TS9  10           HG1      TS9  10  -6.500   3.773   0.533
   62    HD2  TS9  10           HD2      TS9  10  -8.576   4.278   1.490
   63   HD11  TS9  10          HD11      TS9  10  -8.457   1.528   0.984
   64   HD12  TS9  10          HD12      TS9  10  -7.179   1.514  -0.232
   65   HD13  TS9  10          HD13      TS9  10  -8.473   2.709  -0.325
   66    HB   BB9  11           HB       BB9  11  -2.296   1.984   6.568
   67    H    THR  12           H        THR  12  -1.082   1.610   2.192
   68    HA   THR  12           HA       THR  12   1.482   0.856   3.379
   69    HB   THR  12           HB       THR  12   1.643  -1.091   1.747
   70   HG21  THR  12          HG21      THR  12  -0.481  -1.315   3.880
   71   HG22  THR  12          HG22      THR  12   1.255  -1.362   4.186
   72   HG23  THR  12          HG23      THR  12   0.496  -2.625   3.218
   73    HB   BB9  13           HB       BB9  13   1.850   3.816  -1.238
   74    HC   BB9  13           HC       BB9  13   4.224   2.782  -1.660
   75    HB2  MH6  14           HB2      MH6  14   7.043  -0.202  -1.037
   76    HB3  MH6  14           HB3      MH6  14   7.672   1.283  -1.735
   77    HB   BB9  15           HB       BB9  15   8.809   2.586   3.985
   78    H    DHA  16           H        DHA  16  10.489   0.385   0.432
   79    HB1  DHA  16           HB1      DHA  16  14.391  -0.352   1.780
   80    HB2  DHA  16           HB2      DHA  16  13.207   0.499   2.946
   81    HN1  NH2  17           HN1      NH2  17  14.092  -1.488  -1.397
   82    HN2  NH2  17           HN2      NH2  17  14.625  -1.062   0.168
  Start of MODEL    3
    1    HC3  QUA   0           HC3      QUA   0  -0.393  -2.005  -2.514
    2    HC8  QUA   0           HC8      QUA   0  -4.848  -2.401   1.114
    3    H16  QUA   0           H16      QUA   0  -5.448  -0.422  -0.763
    4   HC71  QUA   0          HC71      QUA   0  -6.970  -3.159  -0.089
    5    H13  QUA   0           H13      QUA   0  -3.265  -2.359  -4.724
    6    H15  QUA   0           H15      QUA   0  -1.441  -1.471  -5.336
    7    HC5  QUA   0           HC5      QUA   0  -5.068  -2.746  -3.778
    8   H141  QUA   0          H141      QUA   0  -2.610  -4.530  -5.395
    9   H142  QUA   0          H142      QUA   0  -3.200  -4.704  -3.739
   10   H143  QUA   0          H143      QUA   0  -1.466  -4.679  -4.062
   11    HC6  QUA   0           HC6      QUA   0  -6.937  -3.416  -2.546
   12    H    ILE   1           H        ILE   1  -4.497  -4.654  -0.402
   13    HA   ILE   1           HA       ILE   1  -6.397  -4.417   1.639
   14    HB   ILE   1           HB       ILE   1  -6.443  -6.813   2.218
   15   HG12  ILE   1          HG12      ILE   1  -4.474  -7.606   0.990
   16   HG13  ILE   1          HG13      ILE   1  -5.900  -8.525   0.538
   17   HG21  ILE   1          HG21      ILE   1  -7.658  -6.020  -0.412
   18   HG22  ILE   1          HG22      ILE   1  -8.384  -5.938   1.192
   19   HG23  ILE   1          HG23      ILE   1  -8.073  -7.503   0.444
   20   HD11  ILE   1          HD11      ILE   1  -4.380  -6.505  -1.075
   21   HD12  ILE   1          HD12      ILE   1  -6.038  -6.945  -1.481
   22   HD13  ILE   1          HD13      ILE   1  -4.781  -8.178  -1.466
   23    H    ALA   2           H        ALA   2  -3.406  -5.799   0.392
   24    HA   ALA   2           HA       ALA   2  -1.833  -4.619   2.447
   25    HB1  ALA   2           HB1      ALA   2  -0.989  -6.667   3.486
   26    HB2  ALA   2           HB2      ALA   2  -2.133  -7.621   2.544
   27    HB3  ALA   2           HB3      ALA   2  -2.723  -6.484   3.756
   28    H    DHA   3           H        DHA   3  -0.057  -4.088   1.442
   29    HB1  DHA   3           HB1      DHA   3   0.464  -6.228  -1.507
   30    HB2  DHA   3           HB2      DHA   3   2.130  -5.452  -1.839
   31    H    ALA   4           H        ALA   4   3.331  -4.237  -1.288
   32    HA   ALA   4           HA       ALA   4   3.973  -2.298   0.836
   33    HB1  ALA   4           HB1      ALA   4   6.304  -2.876   0.603
   34    HB2  ALA   4           HB2      ALA   4   5.920  -4.009  -0.695
   35    HB3  ALA   4           HB3      ALA   4   5.355  -4.323   0.947
   36    H    SER   5           H        SER   5   3.978  -0.288   0.118
   37    HB2  SER   5           HB2      SER   5   5.899  -0.133  -3.064
   38    HB3  SER   5           HB3      SER   5   5.777   1.625  -3.041
   39    HB   BB9   6           HB       BB9   6   1.646  -0.308  -5.842
   40    H    THR   7           H        THR   7  -0.148   1.282  -1.975
   41    HA   THR   7           HA       THR   7  -2.462   1.731  -3.741
   42    HB   THR   7           HB       THR   7  -3.019   0.288  -1.866
   43    HG1  THR   7           HG1      THR   7  -4.395   2.276  -0.812
   44   HG21  THR   7          HG21      THR   7  -2.824   0.957   0.425
   45   HG22  THR   7          HG22      THR   7  -2.258   2.562  -0.035
   46   HG23  THR   7          HG23      THR   7  -1.243   1.151  -0.327
   47    H    DBU   8           H1       DBU   8  -3.793   3.636  -3.058
   48    HB   DBU   8           HB1      DBU   8  -2.852   7.382  -3.961
   49    HG1  DBU   8           HG1      DBU   8  -1.644   4.880  -5.145
   50    HG2  DBU   8           HG2      DBU   8  -1.978   6.389  -6.001
   51    HG3  DBU   8           HG3      DBU   8  -3.259   5.195  -5.789
   52    HA   CYS   9           HA       CYS   9  -2.933   6.890   1.054
   53    HB2  CYS   9           HB2      CYS   9  -5.675   7.354  -0.094
   54    HB3  CYS   9           HB3      CYS   9  -4.532   8.522   0.614
   55    H    TS9  10           HN1      TS9  10  -3.852   3.986   1.100
   56    HA   TS9  10           HA       TS9  10  -5.723   4.294   3.351
   57    HG3  TS9  10           HG3      TS9  10  -4.675   1.089   2.127
   58   HG21  TS9  10          HG21      TS9  10  -7.480   1.119   2.695
   59   HG22  TS9  10          HG22      TS9  10  -7.431   2.577   3.684
   60   HG23  TS9  10          HG23      TS9  10  -6.185   1.344   3.868
   61    HG1  TS9  10           HG1      TS9  10  -6.300   3.767   0.356
   62    HD2  TS9  10           HD2      TS9  10  -8.547   3.733   2.045
   63   HD11  TS9  10          HD11      TS9  10  -8.559   1.854   0.908
   64   HD12  TS9  10          HD12      TS9  10  -7.221   1.505  -0.188
   65   HD13  TS9  10          HD13      TS9  10  -8.312   2.849  -0.528
   66    HB   BB9  11           HB       BB9  11  -2.376   1.898   6.543
   67    H    THR  12           H        THR  12  -1.084   1.655   2.180
   68    HA   THR  12           HA       THR  12   1.466   0.880   3.378
   69    HB   THR  12           HB       THR  12   1.631  -1.074   1.749
   70   HG21  THR  12          HG21      THR  12   0.492  -2.606   3.223
   71   HG22  THR  12          HG22      THR  12  -0.498  -1.302   3.876
   72   HG23  THR  12          HG23      THR  12   1.237  -1.334   4.192
   73    HB   BB9  13           HB       BB9  13   1.845   3.820  -1.253
   74    HC   BB9  13           HC       BB9  13   4.225   2.781  -1.665
   75    HB2  MH6  14           HB2      MH6  14   7.021  -0.227  -1.062
   76    HB3  MH6  14           HB3      MH6  14   7.654   1.259  -1.753
   77    HB   BB9  15           HB       BB9  15   8.814   2.506   3.978
   78    H    DHA  16           H        DHA  16  10.473   0.307   0.414
   79    HB1  DHA  16           HB1      DHA  16  14.323  -0.590   1.815
   80    HB2  DHA  16           HB2      DHA  16  13.149   0.278   2.977
   81    HN1  NH2  17           HN1      NH2  17  14.047  -1.653  -1.385
   82    HN2  NH2  17           HN2      NH2  17  14.563  -1.271   0.197
  Start of MODEL    4
    1    HC3  QUA   0           HC3      QUA   0  -0.369  -1.968  -2.494
    2    HC8  QUA   0           HC8      QUA   0  -4.824  -2.396   1.131
    3    H16  QUA   0           H16      QUA   0  -6.611  -0.987   0.308
    4   HC71  QUA   0          HC71      QUA   0  -6.948  -3.132  -0.082
    5    H13  QUA   0           H13      QUA   0  -3.245  -2.300  -4.703
    6    H15  QUA   0           H15      QUA   0  -1.165  -2.412  -5.703
    7    HC5  QUA   0           HC5      QUA   0  -5.044  -2.689  -3.764
    8   H141  QUA   0          H141      QUA   0  -3.188  -4.653  -3.746
    9   H142  QUA   0          H142      QUA   0  -1.449  -4.627  -4.051
   10   H143  QUA   0          H143      QUA   0  -2.580  -4.468  -5.393
   11    HC6  QUA   0           HC6      QUA   0  -6.915  -3.366  -2.540
   12    H    ILE   1           H        ILE   1  -4.477  -4.624  -0.379
   13    HA   ILE   1           HA       ILE   1  -6.415  -4.417   1.617
   14    HB   ILE   1           HB       ILE   1  -6.500  -6.841   2.130
   15   HG12  ILE   1          HG12      ILE   1  -4.560  -7.608   0.821
   16   HG13  ILE   1          HG13      ILE   1  -6.011  -8.500   0.397
   17   HG21  ILE   1          HG21      ILE   1  -8.435  -5.886   1.185
   18   HG22  ILE   1          HG22      ILE   1  -8.170  -7.413   0.342
   19   HG23  ILE   1          HG23      ILE   1  -7.738  -5.889  -0.435
   20   HD11  ILE   1          HD11      ILE   1  -4.964  -8.120  -1.635
   21   HD12  ILE   1          HD12      ILE   1  -4.516  -6.468  -1.218
   22   HD13  ILE   1          HD13      ILE   1  -6.197  -6.863  -1.577
   23    H    ALA   2           H        ALA   2  -3.424  -5.760   0.365
   24    HA   ALA   2           HA       ALA   2  -1.871  -4.712   2.494
   25    HB1  ALA   2           HB1      ALA   2  -2.307  -7.698   2.495
   26    HB2  ALA   2           HB2      ALA   2  -2.761  -6.564   3.766
   27    HB3  ALA   2           HB3      ALA   2  -1.059  -6.862   3.418
   28    H    DHA   3           H        DHA   3  -0.141  -4.110   1.446
   29    HB1  DHA   3           HB1      DHA   3   0.435  -6.234  -1.495
   30    HB2  DHA   3           HB2      DHA   3   2.098  -5.446  -1.811
   31    H    ALA   4           H        ALA   4   3.290  -4.223  -1.239
   32    HA   ALA   4           HA       ALA   4   3.877  -2.259   0.878
   33    HB1  ALA   4           HB1      ALA   4   5.882  -3.988  -0.554
   34    HB2  ALA   4           HB2      ALA   4   5.255  -4.288   1.067
   35    HB3  ALA   4           HB3      ALA   4   6.211  -2.839   0.746
   36    H    SER   5           H        SER   5   3.988  -0.251   0.138
   37    HB2  SER   5           HB2      SER   5   5.912  -0.189  -3.030
   38    HB3  SER   5           HB3      SER   5   5.787   1.569  -3.072
   39    HB   BB9   6           HB       BB9   6   1.665  -0.423  -5.836
   40    H    THR   7           H        THR   7  -0.143   1.250  -2.011
   41    HA   THR   7           HA       THR   7  -2.429   1.727  -3.805
   42    HB   THR   7           HB       THR   7  -3.013   0.297  -1.920
   43    HG1  THR   7           HG1      THR   7  -4.625   1.855  -0.962
   44   HG21  THR   7          HG21      THR   7  -2.878   1.022   0.370
   45   HG22  THR   7          HG22      THR   7  -2.254   2.596  -0.120
   46   HG23  THR   7          HG23      THR   7  -1.275   1.149  -0.353
   47    H    DBU   8           H1       DBU   8  -3.771   3.642  -3.003
   48    HB   DBU   8           HB1      DBU   8  -2.788   7.408  -3.870
   49    HG1  DBU   8           HG1      DBU   8  -3.142   5.267  -5.761
   50    HG2  DBU   8           HG2      DBU   8  -1.548   4.933  -5.081
   51    HG3  DBU   8           HG3      DBU   8  -1.854   6.465  -5.907
   52    HA   CYS   9           HA       CYS   9  -3.004   6.847   1.105
   53    HB2  CYS   9           HB2      CYS   9  -5.734   7.250  -0.095
   54    HB3  CYS   9           HB3      CYS   9  -4.645   8.439   0.661
   55    H    TS9  10           HN1      TS9  10  -3.917   3.907   1.078
   56    HA   TS9  10           HA       TS9  10  -5.746   4.178   3.370
   57    HG3  TS9  10           HG3      TS9  10  -5.130   0.588   2.042
   58   HG21  TS9  10          HG21      TS9  10  -7.307   0.873   2.808
   59   HG22  TS9  10          HG22      TS9  10  -7.433   2.398   3.686
   60   HG23  TS9  10          HG23      TS9  10  -6.092   1.300   4.010
   61    HG1  TS9  10           HG1      TS9  10  -6.266   3.511   0.365
   62    HD2  TS9  10           HD2      TS9  10  -8.626   3.799   1.456
   63   HD11  TS9  10          HD11      TS9  10  -8.449   1.534   0.997
   64   HD12  TS9  10          HD12      TS9  10  -7.096   1.198  -0.083
   65   HD13  TS9  10          HD13      TS9  10  -8.243   2.477  -0.479
   66    HB   BB9  11           HB       BB9  11  -2.215   2.100   6.582
   67    H    THR  12           H        THR  12  -1.063   1.626   2.199
   68    HA   THR  12           HA       THR  12   1.522   0.906   3.367
   69    HB   THR  12           HB       THR  12   1.672  -1.066   1.766
   70   HG21  THR  12          HG21      THR  12  -0.439  -1.258   3.917
   71   HG22  THR  12          HG22      THR  12   1.299  -1.303   4.211
   72   HG23  THR  12          HG23      THR  12   0.531  -2.579   3.268
   73    HB   BB9  13           HB       BB9  13   1.812   3.807  -1.294
   74    HC   BB9  13           HC       BB9  13   4.175   2.768  -1.748
   75    HB2  MH6  14           HB2      MH6  14   6.997  -0.205  -0.996
   76    HB3  MH6  14           HB3      MH6  14   7.664   1.228  -1.763
   77    HB   BB9  15           HB       BB9  15   8.804   2.933   3.841
   78    H    DHA  16           H        DHA  16  10.493   0.467   0.470
   79    HB1  DHA  16           HB1      DHA  16  14.404  -0.105   1.877
   80    HB2  DHA  16           HB2      DHA  16  13.236   0.910   2.920
   81    HN1  NH2  17           HN1      NH2  17  14.061  -1.710  -1.082
   82    HN2  NH2  17           HN2      NH2  17  14.615  -1.047   0.390
  Start of MODEL    5
    1    HC3  QUA   0           HC3      QUA   0  -0.357  -1.955  -2.498
    2    HC8  QUA   0           HC8      QUA   0  -4.812  -2.418   1.123
    3    H16  QUA   0           H16      QUA   0  -5.432  -0.421  -0.733
    4   HC71  QUA   0          HC71      QUA   0  -6.936  -3.157  -0.093
    5    H13  QUA   0           H13      QUA   0  -3.228  -2.311  -4.713
    6    H15  QUA   0           H15      QUA   0  -1.034  -2.568  -5.640
    7    HC5  QUA   0           HC5      QUA   0  -5.025  -2.716  -3.772
    8   H141  QUA   0          H141      QUA   0  -1.429  -4.626  -4.014
    9   H142  QUA   0          H142      QUA   0  -2.496  -4.470  -5.410
   10   H143  QUA   0          H143      QUA   0  -3.179  -4.658  -3.791
   11    HC6  QUA   0           HC6      QUA   0  -6.893  -3.403  -2.549
   12    H    ILE   1           H        ILE   1  -4.460  -4.648  -0.384
   13    HA   ILE   1           HA       ILE   1  -6.411  -4.445   1.612
   14    HB   ILE   1           HB       ILE   1  -6.436  -6.867   2.148
   15   HG12  ILE   1          HG12      ILE   1  -4.477  -7.601   0.852
   16   HG13  ILE   1          HG13      ILE   1  -5.903  -8.528   0.424
   17   HG21  ILE   1          HG21      ILE   1  -8.091  -7.495   0.370
   18   HG22  ILE   1          HG22      ILE   1  -7.691  -5.976  -0.432
   19   HG23  ILE   1          HG23      ILE   1  -8.391  -5.961   1.188
   20   HD11  ILE   1          HD11      ILE   1  -6.106  -6.872  -1.551
   21   HD12  ILE   1          HD12      ILE   1  -4.887  -8.141  -1.611
   22   HD13  ILE   1          HD13      ILE   1  -4.420  -6.494  -1.195
   23    H    ALA   2           H        ALA   2  -3.399  -5.798   0.401
   24    HA   ALA   2           HA       ALA   2  -1.859  -4.663   2.498
   25    HB1  ALA   2           HB1      ALA   2  -2.752  -6.507   3.804
   26    HB2  ALA   2           HB2      ALA   2  -1.032  -6.757   3.503
   27    HB3  ALA   2           HB3      ALA   2  -2.230  -7.659   2.574
   28    H    DHA   3           H        DHA   3  -0.134  -4.078   1.435
   29    HB1  DHA   3           HB1      DHA   3   0.436  -6.255  -1.468
   30    HB2  DHA   3           HB2      DHA   3   2.098  -5.470  -1.801
   31    H    ALA   4           H        ALA   4   3.291  -4.243  -1.250
   32    HA   ALA   4           HA       ALA   4   3.906  -2.276   0.858
   33    HB1  ALA   4           HB1      ALA   4   6.241  -2.858   0.666
   34    HB2  ALA   4           HB2      ALA   4   5.874  -4.016  -0.613
   35    HB3  ALA   4           HB3      ALA   4   5.285  -4.297   1.027
   36    H    SER   5           H        SER   5   3.971  -0.274   0.122
   37    HB2  SER   5           HB2      SER   5   5.886  -0.189  -3.059
   38    HB3  SER   5           HB3      SER   5   5.780   1.570  -3.071
   39    HB   BB9   6           HB       BB9   6   1.634  -0.352  -5.844
   40    H    THR   7           H        THR   7  -0.149   1.291  -1.991
   41    HA   THR   7           HA       THR   7  -2.463   1.722  -3.758
   42    HB   THR   7           HB       THR   7  -3.010   0.296  -1.862
   43    HG1  THR   7           HG1      THR   7  -4.462   2.181  -0.834
   44   HG21  THR   7          HG21      THR   7  -2.243   2.610  -0.081
   45   HG22  THR   7          HG22      THR   7  -1.264   1.164  -0.316
   46   HG23  THR   7          HG23      THR   7  -2.858   1.036   0.425
   47    H    DBU   8           H1       DBU   8  -3.811   3.625  -3.005
   48    HB   DBU   8           HB1      DBU   8  -2.922   7.385  -3.917
   49    HG1  DBU   8           HG1      DBU   8  -1.749   4.883  -5.151
   50    HG2  DBU   8           HG2      DBU   8  -2.073   6.409  -5.980
   51    HG3  DBU   8           HG3      DBU   8  -3.368   5.232  -5.762
   52    HA   CYS   9           HA       CYS   9  -2.871   6.843   1.094
   53    HB2  CYS   9           HB2      CYS   9  -5.639   7.311   0.010
   54    HB3  CYS   9           HB3      CYS   9  -4.487   8.476   0.707
   55    H    TS9  10           HN1      TS9  10  -4.085   3.917   0.927
   56    HA   TS9  10           HA       TS9  10  -5.799   4.198   3.292
   57    HG3  TS9  10           HG3      TS9  10  -4.777   0.876   2.013
   58   HG21  TS9  10          HG21      TS9  10  -7.335   0.866   2.697
   59   HG22  TS9  10          HG22      TS9  10  -7.401   2.327   3.683
   60   HG23  TS9  10          HG23      TS9  10  -6.046   1.212   3.846
   61    HG1  TS9  10           HG1      TS9  10  -6.453   3.671   0.383
   62    HD2  TS9  10           HD2      TS9  10  -8.201   4.601   1.298
   63   HD11  TS9  10          HD11      TS9  10  -8.402   2.606  -0.486
   64   HD12  TS9  10          HD12      TS9  10  -8.513   1.539   0.914
   65   HD13  TS9  10          HD13      TS9  10  -7.182   1.359  -0.229
   66    HB   BB9  11           HB       BB9  11  -2.340   2.040   6.526
   67    H    THR  12           H        THR  12  -1.080   1.659   2.163
   68    HA   THR  12           HA       THR  12   1.482   0.937   3.374
   69    HB   THR  12           HB       THR  12   1.661  -1.040   1.774
   70   HG21  THR  12          HG21      THR  12  -0.464  -1.247   3.906
   71   HG22  THR  12          HG22      THR  12   1.270  -1.266   4.220
   72   HG23  THR  12          HG23      THR  12   0.531  -2.556   3.271
   73    HB   BB9  13           HB       BB9  13   1.853   3.821  -1.290
   74    HC   BB9  13           HC       BB9  13   4.219   2.765  -1.713
   75    HB2  MH6  14           HB2      MH6  14   7.001  -0.252  -1.052
   76    HB3  MH6  14           HB3      MH6  14   7.656   1.207  -1.779
   77    HB   BB9  15           HB       BB9  15   8.860   2.613   3.891
   78    H    DHA  16           H        DHA  16  10.446   0.251   0.398
   79    HB1  DHA  16           HB1      DHA  16  14.382  -0.435   1.676
   80    HB2  DHA  16           HB2      DHA  16  13.267   0.578   2.780
   81    HN1  NH2  17           HN1      NH2  17  13.910  -1.961  -1.311
   82    HN2  NH2  17           HN2      NH2  17  14.525  -1.347   0.157
  Start of MODEL    6
    1    HC3  QUA   0           HC3      QUA   0  -0.326  -1.989  -2.495
    2    HC8  QUA   0           HC8      QUA   0  -4.826  -2.386   1.078
    3    H16  QUA   0           H16      QUA   0  -5.159  -0.268  -0.537
    4   HC71  QUA   0          HC71      QUA   0  -6.933  -3.145  -0.152
    5    H13  QUA   0           H13      QUA   0  -3.167  -2.353  -4.739
    6    H15  QUA   0           H15      QUA   0  -1.142  -2.352  -5.732
    7    HC5  QUA   0           HC5      QUA   0  -4.981  -2.745  -3.815
    8   H141  QUA   0          H141      QUA   0  -2.521  -4.531  -5.391
    9   H142  QUA   0          H142      QUA   0  -3.114  -4.697  -3.735
   10   H143  QUA   0          H143      QUA   0  -1.378  -4.676  -4.055
   11    HC6  QUA   0           HC6      QUA   0  -6.866  -3.413  -2.606
   12    H    ILE   1           H        ILE   1  -4.454  -4.637  -0.407
   13    HA   ILE   1           HA       ILE   1  -6.397  -4.393   1.585
   14    HB   ILE   1           HB       ILE   1  -6.484  -6.800   2.148
   15   HG12  ILE   1          HG12      ILE   1  -4.524  -7.599   0.891
   16   HG13  ILE   1          HG13      ILE   1  -5.966  -8.500   0.462
   17   HG21  ILE   1          HG21      ILE   1  -8.133  -7.423   0.367
   18   HG22  ILE   1          HG22      ILE   1  -7.684  -5.937  -0.469
   19   HG23  ILE   1          HG23      ILE   1  -8.403  -5.861   1.138
   20   HD11  ILE   1          HD11      ILE   1  -4.437  -6.509  -1.174
   21   HD12  ILE   1          HD12      ILE   1  -6.114  -6.902  -1.551
   22   HD13  ILE   1          HD13      ILE   1  -4.891  -8.169  -1.562
   23    H    ALA   2           H        ALA   2  -3.407  -5.811   0.385
   24    HA   ALA   2           HA       ALA   2  -1.862  -4.674   2.483
   25    HB1  ALA   2           HB1      ALA   2  -2.198  -7.673   2.541
   26    HB2  ALA   2           HB2      ALA   2  -2.798  -6.541   3.753
   27    HB3  ALA   2           HB3      ALA   2  -1.062  -6.742   3.516
   28    H    DHA   3           H        DHA   3  -0.114  -4.104   1.454
   29    HB1  DHA   3           HB1      DHA   3   0.468  -6.271  -1.457
   30    HB2  DHA   3           HB2      DHA   3   2.128  -5.480  -1.783
   31    H    ALA   4           H        ALA   4   3.311  -4.245  -1.230
   32    HA   ALA   4           HA       ALA   4   3.906  -2.270   0.874
   33    HB1  ALA   4           HB1      ALA   4   5.293  -4.299   1.032
   34    HB2  ALA   4           HB2      ALA   4   6.238  -2.841   0.719
   35    HB3  ALA   4           HB3      ALA   4   5.906  -3.978  -0.590
   36    H    SER   5           H        SER   5   3.962  -0.263   0.129
   37    HB2  SER   5           HB2      SER   5   5.866  -0.181  -3.060
   38    HB3  SER   5           HB3      SER   5   5.730   1.575  -3.095
   39    HB   BB9   6           HB       BB9   6   1.600  -0.440  -5.821
   40    H    THR   7           H        THR   7  -0.177   1.251  -1.996
   41    HA   THR   7           HA       THR   7  -2.477   1.730  -3.773
   42    HB   THR   7           HB       THR   7  -3.047   0.291  -1.889
   43    HG1  THR   7           HG1      THR   7  -4.870   1.341  -1.999
   44   HG21  THR   7          HG21      THR   7  -2.301   2.583  -0.076
   45   HG22  THR   7          HG22      THR   7  -1.290   1.164  -0.339
   46   HG23  THR   7          HG23      THR   7  -2.881   0.987   0.397
   47    H    DBU   8           H1       DBU   8  -3.803   3.648  -2.980
   48    HB   DBU   8           HB1      DBU   8  -2.822   7.392  -3.892
   49    HG1  DBU   8           HG1      DBU   8  -1.963   6.406  -5.946
   50    HG2  DBU   8           HG2      DBU   8  -3.273   5.243  -5.744
   51    HG3  DBU   8           HG3      DBU   8  -1.665   4.877  -5.110
   52    HA   CYS   9           HA       CYS   9  -2.877   6.851   1.112
   53    HB2  CYS   9           HB2      CYS   9  -5.617   7.359  -0.027
   54    HB3  CYS   9           HB3      CYS   9  -4.464   8.507   0.698
   55    H    TS9  10           HN1      TS9  10  -3.920   3.948   1.088
   56    HA   TS9  10           HA       TS9  10  -5.726   4.279   3.389
   57    HG3  TS9  10           HG3      TS9  10  -4.632   2.017   0.875
   58   HG21  TS9  10          HG21      TS9  10  -7.401   2.523   3.777
   59   HG22  TS9  10          HG22      TS9  10  -6.134   1.307   3.927
   60   HG23  TS9  10          HG23      TS9  10  -7.454   1.067   2.785
   61    HG1  TS9  10           HG1      TS9  10  -6.365   3.725   0.418
   62    HD2  TS9  10           HD2      TS9  10  -8.645   3.777   1.973
   63   HD11  TS9  10          HD11      TS9  10  -8.418   2.800  -0.385
   64   HD12  TS9  10          HD12      TS9  10  -8.585   1.792   1.052
   65   HD13  TS9  10          HD13      TS9  10  -7.294   1.471  -0.105
   66    HB   BB9  11           HB       BB9  11  -2.344   1.920   6.572
   67    H    THR  12           H        THR  12  -1.084   1.665   2.200
   68    HA   THR  12           HA       THR  12   1.485   0.922   3.376
   69    HB   THR  12           HB       THR  12   1.655  -1.050   1.782
   70   HG21  THR  12          HG21      THR  12   1.234  -1.267   4.235
   71   HG22  THR  12          HG22      THR  12   0.545  -2.573   3.272
   72   HG23  THR  12          HG23      THR  12  -0.494  -1.289   3.887
   73    HB   BB9  13           HB       BB9  13   1.792   3.809  -1.294
   74    HC   BB9  13           HC       BB9  13   4.153   2.763  -1.744
   75    HB2  MH6  14           HB2      MH6  14   6.990  -0.198  -1.055
   76    HB3  MH6  14           HB3      MH6  14   7.621   1.256  -1.812
   77    HB   BB9  15           HB       BB9  15   8.846   2.825   3.810
   78    H    DHA  16           H        DHA  16  10.441   0.366   0.389
   79    HB1  DHA  16           HB1      DHA  16  14.424  -0.112   1.610
   80    HB2  DHA  16           HB2      DHA  16  13.317   0.990   2.632
   81    HN1  NH2  17           HN1      NH2  17  13.901  -1.983  -1.160
   82    HN2  NH2  17           HN2      NH2  17  14.546  -1.183   0.204
  Start of MODEL    7
    1    HC3  QUA   0           HC3      QUA   0  -0.466  -2.047  -2.527
    2    HC8  QUA   0           HC8      QUA   0  -4.871  -2.372   1.169
    3    H16  QUA   0           H16      QUA   0  -6.615  -0.960  -0.281
    4   HC71  QUA   0          HC71      QUA   0  -7.024  -3.100  -0.001
    5    H13  QUA   0           H13      QUA   0  -3.381  -2.379  -4.690
    6    H15  QUA   0           H15      QUA   0  -0.733  -2.990  -4.986
    7    HC5  QUA   0           HC5      QUA   0  -5.169  -2.733  -3.716
    8   H141  QUA   0          H141      QUA   0  -3.311  -4.723  -3.683
    9   H142  QUA   0          H142      QUA   0  -1.587  -4.712  -4.067
   10   H143  QUA   0          H143      QUA   0  -2.777  -4.558  -5.359
   11    HC6  QUA   0           HC6      QUA   0  -7.029  -3.370  -2.455
   12    H    ILE   1           H        ILE   1  -4.585  -4.643  -0.362
   13    HA   ILE   1           HA       ILE   1  -6.410  -4.349   1.743
   14    HB   ILE   1           HB       ILE   1  -6.486  -6.731   2.350
   15   HG12  ILE   1          HG12      ILE   1  -4.555  -7.576   1.093
   16   HG13  ILE   1          HG13      ILE   1  -6.003  -8.478   0.686
   17   HG21  ILE   1          HG21      ILE   1  -8.433  -5.844   1.350
   18   HG22  ILE   1          HG22      ILE   1  -8.162  -7.426   0.619
   19   HG23  ILE   1          HG23      ILE   1  -7.742  -5.960  -0.268
   20   HD11  ILE   1          HD11      ILE   1  -4.504  -6.490  -0.991
   21   HD12  ILE   1          HD12      ILE   1  -6.165  -6.953  -1.360
   22   HD13  ILE   1          HD13      ILE   1  -4.895  -8.173  -1.341
   23    H    ALA   2           H        ALA   2  -3.475  -5.710   0.379
   24    HA   ALA   2           HA       ALA   2  -1.838  -4.582   2.413
   25    HB1  ALA   2           HB1      ALA   2  -0.938  -6.675   3.338
   26    HB2  ALA   2           HB2      ALA   2  -2.150  -7.585   2.436
   27    HB3  ALA   2           HB3      ALA   2  -2.649  -6.473   3.711
   28    H    DHA   3           H        DHA   3  -0.040  -4.069   1.442
   29    HB1  DHA   3           HB1      DHA   3   0.376  -6.032  -1.643
   30    HB2  DHA   3           HB2      DHA   3   2.058  -5.285  -1.953
   31    H    ALA   4           H        ALA   4   3.305  -4.150  -1.346
   32    HA   ALA   4           HA       ALA   4   4.000  -2.295   0.836
   33    HB1  ALA   4           HB1      ALA   4   5.329  -4.369   0.888
   34    HB2  ALA   4           HB2      ALA   4   6.310  -2.927   0.615
   35    HB3  ALA   4           HB3      ALA   4   5.922  -4.001  -0.731
   36    H    SER   5           H        SER   5   4.003  -0.268   0.139
   37    HB2  SER   5           HB2      SER   5   5.991  -0.070  -2.995
   38    HB3  SER   5           HB3      SER   5   5.855   1.687  -2.957
   39    HB   BB9   6           HB       BB9   6   1.818  -0.276  -5.885
   40    H    THR   7           H        THR   7  -0.113   1.252  -2.058
   41    HA   THR   7           HA       THR   7  -2.370   1.711  -3.892
   42    HB   THR   7           HB       THR   7  -2.961   0.262  -2.019
   43    HG1  THR   7           HG1      THR   7  -4.697   1.450  -2.539
   44   HG21  THR   7          HG21      THR   7  -2.280   2.572  -0.201
   45   HG22  THR   7          HG22      THR   7  -1.270   1.143  -0.418
   46   HG23  THR   7          HG23      THR   7  -2.883   0.984   0.272
   47    H    DBU   8           H1       DBU   8  -3.770   3.605  -2.990
   48    HB   DBU   8           HB1      DBU   8  -2.840   7.378  -3.910
   49    HG1  DBU   8           HG1      DBU   8  -3.217   5.231  -5.787
   50    HG2  DBU   8           HG2      DBU   8  -1.610   4.904  -5.136
   51    HG3  DBU   8           HG3      DBU   8  -1.935   6.433  -5.961
   52    HA   CYS   9           HA       CYS   9  -2.951   6.798   1.090
   53    HB2  CYS   9           HB2      CYS   9  -5.683   7.287  -0.072
   54    HB3  CYS   9           HB3      CYS   9  -4.542   8.440   0.663
   55    H    TS9  10           HN1      TS9  10  -3.864   3.893   1.120
   56    HA   TS9  10           HA       TS9  10  -5.718   4.205   3.387
   57    HG3  TS9  10           HG3      TS9  10  -4.385   1.942   1.183
   58   HG21  TS9  10          HG21      TS9  10  -6.097   1.210   3.909
   59   HG22  TS9  10          HG22      TS9  10  -7.432   0.983   2.780
   60   HG23  TS9  10          HG23      TS9  10  -7.369   2.424   3.792
   61    HG1  TS9  10           HG1      TS9  10  -6.389   3.681   0.439
   62    HD2  TS9  10           HD2      TS9  10  -7.343   4.883   1.946
   63   HD11  TS9  10          HD11      TS9  10  -7.286   1.419  -0.116
   64   HD12  TS9  10          HD12      TS9  10  -8.428   2.737  -0.371
   65   HD13  TS9  10          HD13      TS9  10  -8.577   1.704   1.050
   66    HB   BB9  11           HB       BB9  11  -2.326   1.862   6.564
   67    H    THR  12           H        THR  12  -1.087   1.574   2.191
   68    HA   THR  12           HA       THR  12   1.476   0.810   3.374
   69    HB   THR  12           HB       THR  12   1.637  -1.118   1.705
   70   HG21  THR  12          HG21      THR  12   1.288  -1.416   4.151
   71   HG22  THR  12          HG22      THR  12   0.528  -2.676   3.179
   72   HG23  THR  12          HG23      THR  12  -0.453  -1.384   3.868
   73    HB   BB9  13           HB       BB9  13   1.817   3.801  -1.232
   74    HC   BB9  13           HC       BB9  13   4.216   2.816  -1.633
   75    HB2  MH6  14           HB2      MH6  14   7.028  -0.175  -0.936
   76    HB3  MH6  14           HB3      MH6  14   7.710   1.290  -1.630
   77    HB   BB9  15           HB       BB9  15   8.742   2.772   4.049
   78    H    DHA  16           H        DHA  16  10.462   0.378   0.640
   79    HB1  DHA  16           HB1      DHA  16  14.304  -0.387   2.140
   80    HB2  DHA  16           HB2      DHA  16  13.127   0.594   3.205
   81    HN1  NH2  17           HN1      NH2  17  14.031  -1.775  -0.933
   82    HN2  NH2  17           HN2      NH2  17  14.546  -1.232   0.601
  Start of MODEL    8
    1    HC3  QUA   0           HC3      QUA   0  -0.365  -2.029  -2.487
    2    HC8  QUA   0           HC8      QUA   0  -4.831  -2.319   1.136
    3    H16  QUA   0           H16      QUA   0  -5.012  -0.113   0.009
    4   HC71  QUA   0          HC71      QUA   0  -6.964  -3.053  -0.064
    5    H13  QUA   0           H13      QUA   0  -3.238  -2.358  -4.699
    6    H15  QUA   0           H15      QUA   0  -1.349  -1.401  -5.129
    7    HC5  QUA   0           HC5      QUA   0  -5.050  -2.702  -3.753
    8   H141  QUA   0          H141      QUA   0  -2.636  -4.553  -5.341
    9   H142  QUA   0          H142      QUA   0  -3.224  -4.695  -3.681
   10   H143  QUA   0          H143      QUA   0  -1.490  -4.708  -4.011
   11    HC6  QUA   0           HC6      QUA   0  -6.933  -3.329  -2.518
   12    H    ILE   1           H        ILE   1  -4.514  -4.589  -0.368
   13    HA   ILE   1           HA       ILE   1  -6.372  -4.281   1.689
   14    HB   ILE   1           HB       ILE   1  -6.524  -6.675   2.274
   15   HG12  ILE   1          HG12      ILE   1  -4.629  -7.557   0.981
   16   HG13  ILE   1          HG13      ILE   1  -6.111  -8.408   0.584
   17   HG21  ILE   1          HG21      ILE   1  -8.240  -7.265   0.547
   18   HG22  ILE   1          HG22      ILE   1  -7.766  -5.805  -0.321
   19   HG23  ILE   1          HG23      ILE   1  -8.439  -5.687   1.305
   20   HD11  ILE   1          HD11      ILE   1  -6.244  -6.824  -1.435
   21   HD12  ILE   1          HD12      ILE   1  -5.057  -8.122  -1.459
   22   HD13  ILE   1          HD13      ILE   1  -4.549  -6.475  -1.091
   23    H    ALA   2           H        ALA   2  -3.454  -5.726   0.369
   24    HA   ALA   2           HA       ALA   2  -1.830  -4.687   2.461
   25    HB1  ALA   2           HB1      ALA   2  -2.245  -7.675   2.430
   26    HB2  ALA   2           HB2      ALA   2  -2.738  -6.566   3.708
   27    HB3  ALA   2           HB3      ALA   2  -1.027  -6.821   3.375
   28    H    DHA   3           H        DHA   3  -0.112  -4.099   1.397
   29    HB1  DHA   3           HB1      DHA   3   0.456  -6.245  -1.536
   30    HB2  DHA   3           HB2      DHA   3   2.124  -5.465  -1.849
   31    H    ALA   4           H        ALA   4   3.313  -4.235  -1.288
   32    HA   ALA   4           HA       ALA   4   3.920  -2.290   0.841
   33    HB1  ALA   4           HB1      ALA   4   6.256  -2.865   0.653
   34    HB2  ALA   4           HB2      ALA   4   5.896  -4.009  -0.642
   35    HB3  ALA   4           HB3      ALA   4   5.302  -4.310   0.991
   36    H    SER   5           H        SER   5   3.982  -0.277   0.126
   37    HB2  SER   5           HB2      SER   5   5.948  -0.152  -3.019
   38    HB3  SER   5           HB3      SER   5   5.842   1.608  -3.010
   39    HB   BB9   6           HB       BB9   6   1.757  -0.249  -5.896
   40    H    THR   7           H        THR   7  -0.125   1.270  -2.038
   41    HA   THR   7           HA       THR   7  -2.421   1.685  -3.830
   42    HB   THR   7           HB       THR   7  -2.959   0.269  -1.925
   43    HG1  THR   7           HG1      THR   7  -4.489   2.043  -0.915
   44   HG21  THR   7          HG21      THR   7  -2.222   2.606  -0.164
   45   HG22  THR   7          HG22      THR   7  -1.238   1.159  -0.374
   46   HG23  THR   7          HG23      THR   7  -2.836   1.038   0.357
   47    H    DBU   8           H1       DBU   8  -3.828   3.564  -2.928
   48    HB   DBU   8           HB1      DBU   8  -3.005   7.336  -3.933
   49    HG1  DBU   8           HG1      DBU   8  -3.376   5.126  -5.748
   50    HG2  DBU   8           HG2      DBU   8  -1.736   4.879  -5.143
   51    HG3  DBU   8           HG3      DBU   8  -2.148   6.372  -5.995
   52    HA   CYS   9           HA       CYS   9  -3.000   6.829   1.083
   53    HB2  CYS   9           HB2      CYS   9  -5.764   7.226  -0.038
   54    HB3  CYS   9           HB3      CYS   9  -4.647   8.421   0.667
   55    H    TS9  10           HN1      TS9  10  -3.944   3.889   1.070
   56    HA   TS9  10           HA       TS9  10  -5.767   4.156   3.365
   57    HG3  TS9  10           HG3      TS9  10  -4.238   1.788   1.494
   58   HG21  TS9  10          HG21      TS9  10  -7.206   2.195   3.869
   59   HG22  TS9  10          HG22      TS9  10  -5.913   1.001   3.758
   60   HG23  TS9  10          HG23      TS9  10  -7.341   0.851   2.739
   61    HG1  TS9  10           HG1      TS9  10  -6.559   3.750   0.558
   62    HD2  TS9  10           HD2      TS9  10  -8.698   3.254   2.293
   63   HD11  TS9  10          HD11      TS9  10  -7.223   1.490  -0.235
   64   HD12  TS9  10          HD12      TS9  10  -8.525   2.677  -0.291
   65   HD13  TS9  10          HD13      TS9  10  -8.484   1.475   0.997
   66    HB   BB9  11           HB       BB9  11  -2.320   1.919   6.563
   67    H    THR  12           H        THR  12  -1.056   1.639   2.192
   68    HA   THR  12           HA       THR  12   1.506   0.894   3.384
   69    HB   THR  12           HB       THR  12   1.674  -1.068   1.766
   70   HG21  THR  12          HG21      THR  12   0.613  -2.593   3.270
   71   HG22  THR  12          HG22      THR  12  -0.474  -1.340   3.864
   72   HG23  THR  12          HG23      THR  12   1.247  -1.262   4.238
   73    HB   BB9  13           HB       BB9  13   1.852   3.803  -1.272
   74    HC   BB9  13           HC       BB9  13   4.241   2.785  -1.671
   75    HB2  MH6  14           HB2      MH6  14   7.017  -0.240  -0.981
   76    HB3  MH6  14           HB3      MH6  14   7.699   1.214  -1.694
   77    HB   BB9  15           HB       BB9  15   8.805   2.664   3.988
   78    H    DHA  16           H        DHA  16  10.479   0.287   0.543
   79    HB1  DHA  16           HB1      DHA  16  14.414  -0.275   1.881
   80    HB2  DHA  16           HB2      DHA  16  13.269   0.761   2.932
   81    HN1  NH2  17           HN1      NH2  17  14.003  -1.944  -1.033
   82    HN2  NH2  17           HN2      NH2  17  14.590  -1.247   0.411
  Start of MODEL    9
    1    HC3  QUA   0           HC3      QUA   0  -0.340  -2.043  -2.475
    2    HC8  QUA   0           HC8      QUA   0  -4.835  -2.311   1.122
    3    H16  QUA   0           H16      QUA   0  -6.232  -0.693   0.766
    4   HC71  QUA   0          HC71      QUA   0  -6.949  -3.084  -0.084
    5    H13  QUA   0           H13      QUA   0  -3.190  -2.421  -4.702
    6    H15  QUA   0           H15      QUA   0  -0.609  -3.069  -5.054
    7    HC5  QUA   0           HC5      QUA   0  -5.010  -2.769  -3.762
    8   H141  QUA   0          H141      QUA   0  -2.601  -4.621  -5.304
    9   H142  QUA   0          H142      QUA   0  -3.157  -4.747  -3.631
   10   H143  QUA   0          H143      QUA   0  -1.429  -4.753  -3.994
   11    HC6  QUA   0           HC6      QUA   0  -6.897  -3.394  -2.533
   12    H    ILE   1           H        ILE   1  -4.480  -4.595  -0.334
   13    HA   ILE   1           HA       ILE   1  -6.371  -4.290   1.687
   14    HB   ILE   1           HB       ILE   1  -6.571  -6.667   2.275
   15   HG12  ILE   1          HG12      ILE   1  -4.629  -7.586   1.097
   16   HG13  ILE   1          HG13      ILE   1  -6.093  -8.426   0.619
   17   HG21  ILE   1          HG21      ILE   1  -7.687  -5.865  -0.400
   18   HG22  ILE   1          HG22      ILE   1  -8.433  -5.677   1.187
   19   HG23  ILE   1          HG23      ILE   1  -8.215  -7.287   0.500
   20   HD11  ILE   1          HD11      ILE   1  -6.097  -6.875  -1.420
   21   HD12  ILE   1          HD12      ILE   1  -4.893  -8.158  -1.356
   22   HD13  ILE   1          HD13      ILE   1  -4.431  -6.500  -0.973
   23    H    ALA   2           H        ALA   2  -3.450  -5.739   0.401
   24    HA   ALA   2           HA       ALA   2  -1.832  -4.705   2.498
   25    HB1  ALA   2           HB1      ALA   2  -1.036  -6.864   3.399
   26    HB2  ALA   2           HB2      ALA   2  -2.294  -7.687   2.477
   27    HB3  ALA   2           HB3      ALA   2  -2.736  -6.564   3.761
   28    H    DHA   3           H        DHA   3  -0.149  -4.096   1.381
   29    HB1  DHA   3           HB1      DHA   3   0.418  -6.288  -1.515
   30    HB2  DHA   3           HB2      DHA   3   2.078  -5.502  -1.853
   31    H    ALA   4           H        ALA   4   3.259  -4.245  -1.321
   32    HA   ALA   4           HA       ALA   4   3.883  -2.301   0.806
   33    HB1  ALA   4           HB1      ALA   4   6.204  -2.884   0.633
   34    HB2  ALA   4           HB2      ALA   4   5.866  -3.990  -0.701
   35    HB3  ALA   4           HB3      ALA   4   5.257  -4.345   0.916
   36    H    SER   5           H        SER   5   3.963  -0.288   0.103
   37    HB2  SER   5           HB2      SER   5   5.934  -0.172  -3.039
   38    HB3  SER   5           HB3      SER   5   5.864   1.589  -3.006
   39    HB   BB9   6           HB       BB9   6   1.747  -0.179  -5.921
   40    H    THR   7           H        THR   7  -0.112   1.289  -2.034
   41    HA   THR   7           HA       THR   7  -2.417   1.745  -3.806
   42    HB   THR   7           HB       THR   7  -2.944   0.287  -1.922
   43    HG1  THR   7           HG1      THR   7  -4.809   1.264  -1.859
   44   HG21  THR   7          HG21      THR   7  -2.233   2.596  -0.114
   45   HG22  THR   7          HG22      THR   7  -1.212   1.183  -0.370
   46   HG23  THR   7          HG23      THR   7  -2.802   0.999   0.368
   47    H    DBU   8           H1       DBU   8  -3.801   3.621  -2.962
   48    HB   DBU   8           HB1      DBU   8  -2.915   7.405  -3.857
   49    HG1  DBU   8           HG1      DBU   8  -2.003   6.476  -5.911
   50    HG2  DBU   8           HG2      DBU   8  -3.246   5.238  -5.729
   51    HG3  DBU   8           HG3      DBU   8  -1.627   4.963  -5.079
   52    HA   CYS   9           HA       CYS   9  -3.040   6.856   1.124
   53    HB2  CYS   9           HB2      CYS   9  -5.799   7.194  -0.032
   54    HB3  CYS   9           HB3      CYS   9  -4.722   8.411   0.697
   55    H    TS9  10           HN1      TS9  10  -4.100   3.880   0.941
   56    HA   TS9  10           HA       TS9  10  -5.852   4.079   3.288
   57    HG3  TS9  10           HG3      TS9  10  -5.229   0.511   1.684
   58   HG21  TS9  10          HG21      TS9  10  -6.015   1.101   3.838
   59   HG22  TS9  10          HG22      TS9  10  -7.268   0.707   2.664
   60   HG23  TS9  10          HG23      TS9  10  -7.401   2.170   3.640
   61    HG1  TS9  10           HG1      TS9  10  -6.431   3.530   0.355
   62    HD2  TS9  10           HD2      TS9  10  -8.045   4.521   1.325
   63   HD11  TS9  10          HD11      TS9  10  -7.054   1.203  -0.284
   64   HD12  TS9  10          HD12      TS9  10  -8.327   2.392  -0.549
   65   HD13  TS9  10          HD13      TS9  10  -8.408   1.310   0.841
   66    HB   BB9  11           HB       BB9  11  -2.294   2.097   6.525
   67    H    THR  12           H        THR  12  -1.072   1.637   2.158
   68    HA   THR  12           HA       THR  12   1.496   0.932   3.375
   69    HB   THR  12           HB       THR  12   1.676  -1.040   1.768
   70   HG21  THR  12          HG21      THR  12   0.565  -2.557   3.273
   71   HG22  THR  12          HG22      THR  12  -0.449  -1.259   3.901
   72   HG23  THR  12          HG23      THR  12   1.286  -1.256   4.221
   73    HB   BB9  13           HB       BB9  13   1.884   3.817  -1.289
   74    HC   BB9  13           HC       BB9  13   4.279   2.783  -1.665
   75    HB2  MH6  14           HB2      MH6  14   6.986  -0.311  -0.994
   76    HB3  MH6  14           HB3      MH6  14   7.704   1.139  -1.680
   77    HB   BB9  15           HB       BB9  15   8.769   2.485   4.039
   78    H    DHA  16           H        DHA  16  10.433   0.118   0.583
   79    HB1  DHA  16           HB1      DHA  16  14.205  -0.883   2.126
   80    HB2  DHA  16           HB2      DHA  16  13.035   0.079   3.219
   81    HN1  NH2  17           HN1      NH2  17  13.973  -2.057  -1.039
   82    HN2  NH2  17           HN2      NH2  17  14.460  -1.639   0.543
  Start of MODEL   10
    1    HC3  QUA   0           HC3      QUA   0  -0.328  -2.009  -2.489
    2    HC8  QUA   0           HC8      QUA   0  -4.815  -2.342   1.106
    3    H16  QUA   0           H16      QUA   0  -5.003  -0.134  -0.023
    4   HC71  QUA   0          HC71      QUA   0  -6.934  -3.085  -0.112
    5    H13  QUA   0           H13      QUA   0  -3.183  -2.350  -4.719
    6    H15  QUA   0           H15      QUA   0  -0.375  -2.676  -4.363
    7    HC5  QUA   0           HC5      QUA   0  -4.998  -2.712  -3.786
    8   H141  QUA   0          H141      QUA   0  -3.170  -4.687  -3.727
    9   H142  QUA   0          H142      QUA   0  -1.426  -4.689  -4.002
   10   H143  QUA   0          H143      QUA   0  -2.532  -4.537  -5.367
   11    HC6  QUA   0           HC6      QUA   0  -6.883  -3.355  -2.565
   12    H    ILE   1           H        ILE   1  -4.471  -4.597  -0.382
   13    HA   ILE   1           HA       ILE   1  -6.387  -4.330   1.628
   14    HB   ILE   1           HB       ILE   1  -6.561  -6.716   2.182
   15   HG12  ILE   1          HG12      ILE   1  -4.588  -7.592   1.018
   16   HG13  ILE   1          HG13      ILE   1  -6.033  -8.448   0.515
   17   HG21  ILE   1          HG21      ILE   1  -8.420  -5.740   1.084
   18   HG22  ILE   1          HG22      ILE   1  -8.169  -7.335   0.373
   19   HG23  ILE   1          HG23      ILE   1  -7.650  -5.890  -0.495
   20   HD11  ILE   1          HD11      ILE   1  -4.797  -8.139  -1.437
   21   HD12  ILE   1          HD12      ILE   1  -4.399  -6.469  -1.040
   22   HD13  ILE   1          HD13      ILE   1  -6.043  -6.896  -1.513
   23    H    ALA   2           H        ALA   2  -3.426  -5.727   0.366
   24    HA   ALA   2           HA       ALA   2  -1.845  -4.690   2.483
   25    HB1  ALA   2           HB1      ALA   2  -2.748  -6.533   3.757
   26    HB2  ALA   2           HB2      ALA   2  -1.051  -6.850   3.398
   27    HB3  ALA   2           HB3      ALA   2  -2.314  -7.672   2.483
   28    H    DHA   3           H        DHA   3  -0.127  -4.098   1.408
   29    HB1  DHA   3           HB1      DHA   3   0.467  -6.294  -1.482
   30    HB2  DHA   3           HB2      DHA   3   2.130  -5.509  -1.804
   31    H    ALA   4           H        ALA   4   3.308  -4.265  -1.262
   32    HA   ALA   4           HA       ALA   4   3.902  -2.290   0.843
   33    HB1  ALA   4           HB1      ALA   4   5.296  -4.303   1.004
   34    HB2  ALA   4           HB2      ALA   4   6.237  -2.849   0.662
   35    HB3  ALA   4           HB3      ALA   4   5.891  -4.001  -0.630
   36    H    SER   5           H        SER   5   3.970  -0.288   0.118
   37    HB2  SER   5           HB2      SER   5   5.885  -0.190  -3.071
   38    HB3  SER   5           HB3      SER   5   5.807   1.571  -3.048
   39    HB   BB9   6           HB       BB9   6   1.640  -0.265  -5.853
   40    H    THR   7           H        THR   7  -0.140   1.313  -1.971
   41    HA   THR   7           HA       THR   7  -2.476   1.717  -3.721
   42    HB   THR   7           HB       THR   7  -3.000   0.302  -1.822
   43    HG1  THR   7           HG1      THR   7  -4.765   1.485  -1.099
   44   HG21  THR   7          HG21      THR   7  -1.210   1.169  -0.317
   45   HG22  THR   7          HG22      THR   7  -2.782   1.010   0.462
   46   HG23  THR   7          HG23      THR   7  -2.203   2.598  -0.035
   47    H    DBU   8           H1       DBU   8  -3.834   3.605  -3.027
   48    HB   DBU   8           HB1      DBU   8  -2.972   7.369  -3.959
   49    HG1  DBU   8           HG1      DBU   8  -1.715   4.884  -5.137
   50    HG2  DBU   8           HG2      DBU   8  -2.064   6.390  -5.993
   51    HG3  DBU   8           HG3      DBU   8  -3.329   5.178  -5.788
   52    HA   CYS   9           HA       CYS   9  -3.038   6.887   1.056
   53    HB2  CYS   9           HB2      CYS   9  -5.800   7.256  -0.075
   54    HB3  CYS   9           HB3      CYS   9  -4.691   8.464   0.619
   55    H    TS9  10           HN1      TS9  10  -3.930   3.939   1.037
   56    HA   TS9  10           HA       TS9  10  -5.779   4.173   3.314
   57    HG3  TS9  10           HG3      TS9  10  -5.111   1.740   0.452
   58   HG21  TS9  10          HG21      TS9  10  -7.342   0.880   2.658
   59   HG22  TS9  10          HG22      TS9  10  -7.347   2.307   3.695
   60   HG23  TS9  10          HG23      TS9  10  -6.025   1.145   3.799
   61    HG1  TS9  10           HG1      TS9  10  -6.406   3.680   0.387
   62    HD2  TS9  10           HD2      TS9  10  -8.324   4.471   1.262
   63   HD11  TS9  10          HD11      TS9  10  -7.148   1.388  -0.263
   64   HD12  TS9  10          HD12      TS9  10  -8.367   2.640  -0.494
   65   HD13  TS9  10          HD13      TS9  10  -8.476   1.550   0.888
   66    HB   BB9  11           HB       BB9  11  -2.323   1.991   6.534
   67    H    THR  12           H        THR  12  -1.051   1.652   2.171
   68    HA   THR  12           HA       THR  12   1.504   0.912   3.388
   69    HB   THR  12           HB       THR  12   1.682  -1.055   1.774
   70   HG21  THR  12          HG21      THR  12  -0.449  -1.269   3.903
   71   HG22  THR  12          HG22      THR  12   1.285  -1.299   4.217
   72   HG23  THR  12          HG23      THR  12   0.541  -2.578   3.259
   73    HB   BB9  13           HB       BB9  13   1.896   3.829  -1.253
   74    HC   BB9  13           HC       BB9  13   4.262   2.765  -1.680
   75    HB2  MH6  14           HB2      MH6  14   6.993  -0.310  -1.060
   76    HB3  MH6  14           HB3      MH6  14   7.678   1.147  -1.764
   77    HB   BB9  15           HB       BB9  15   8.914   2.493   3.912
   78    H    DHA  16           H        DHA  16  10.448   0.085   0.424
   79    HB1  DHA  16           HB1      DHA  16  14.175  -1.110   1.930
   80    HB2  DHA  16           HB2      DHA  16  13.035  -0.156   3.059
   81    HN1  NH2  17           HN1      NH2  17  13.924  -2.121  -1.293
   82    HN2  NH2  17           HN2      NH2  17  14.414  -1.799   0.311
  Start of MODEL   11
    1    HC3  QUA   0           HC3      QUA   0  -0.441  -2.002  -2.512
    2    HC8  QUA   0           HC8      QUA   0  -4.861  -2.384   1.161
    3    H16  QUA   0           H16      QUA   0  -6.328  -0.793   0.839
    4   HC71  QUA   0          HC71      QUA   0  -6.999  -3.125  -0.025
    5    H13  QUA   0           H13      QUA   0  -3.336  -2.327  -4.693
    6    H15  QUA   0           H15      QUA   0  -0.647  -2.931  -4.875
    7    HC5  QUA   0           HC5      QUA   0  -5.132  -2.711  -3.730
    8   H141  QUA   0          H141      QUA   0  -1.561  -4.674  -4.062
    9   H142  QUA   0          H142      QUA   0  -2.725  -4.504  -5.377
   10   H143  QUA   0          H143      QUA   0  -3.292  -4.676  -3.713
   11    HC6  QUA   0           HC6      QUA   0  -6.992  -3.375  -2.482
   12    H    ILE   1           H        ILE   1  -4.542  -4.637  -0.371
   13    HA   ILE   1           HA       ILE   1  -6.402  -4.378   1.704
   14    HB   ILE   1           HB       ILE   1  -6.446  -6.776   2.292
   15   HG12  ILE   1          HG12      ILE   1  -4.516  -7.574   0.997
   16   HG13  ILE   1          HG13      ILE   1  -5.960  -8.490   0.601
   17   HG21  ILE   1          HG21      ILE   1  -7.734  -5.960  -0.297
   18   HG22  ILE   1          HG22      ILE   1  -8.410  -5.889   1.330
   19   HG23  ILE   1          HG23      ILE   1  -8.131  -7.450   0.559
   20   HD11  ILE   1          HD11      ILE   1  -4.495  -6.478  -1.073
   21   HD12  ILE   1          HD12      ILE   1  -6.166  -6.925  -1.420
   22   HD13  ILE   1          HD13      ILE   1  -4.905  -8.153  -1.440
   23    H    ALA   2           H        ALA   2  -3.441  -5.742   0.385
   24    HA   ALA   2           HA       ALA   2  -1.833  -4.591   2.427
   25    HB1  ALA   2           HB1      ALA   2  -2.169  -7.591   2.503
   26    HB2  ALA   2           HB2      ALA   2  -2.656  -6.449   3.755
   27    HB3  ALA   2           HB3      ALA   2  -0.947  -6.680   3.390
   28    H    DHA   3           H        DHA   3  -0.049  -4.069   1.438
   29    HB1  DHA   3           HB1      DHA   3   0.450  -6.158  -1.552
   30    HB2  DHA   3           HB2      DHA   3   2.124  -5.395  -1.869
   31    H    ALA   4           H        ALA   4   3.341  -4.207  -1.291
   32    HA   ALA   4           HA       ALA   4   3.986  -2.284   0.847
   33    HB1  ALA   4           HB1      ALA   4   5.353  -4.313   0.974
   34    HB2  ALA   4           HB2      ALA   4   6.319  -2.879   0.615
   35    HB3  ALA   4           HB3      ALA   4   5.922  -4.020  -0.670
   36    H    SER   5           H        SER   5   4.038  -0.264   0.134
   37    HB2  SER   5           HB2      SER   5   5.931  -0.125  -3.053
   38    HB3  SER   5           HB3      SER   5   5.781   1.631  -3.063
   39    HB   BB9   6           HB       BB9   6   1.661  -0.412  -5.810
   40    H    THR   7           H        THR   7  -0.108   1.296  -1.984
   41    HA   THR   7           HA       THR   7  -2.403   1.780  -3.767
   42    HB   THR   7           HB       THR   7  -2.998   0.306  -1.921
   43    HG1  THR   7           HG1      THR   7  -4.424   2.105  -2.665
   44   HG21  THR   7          HG21      THR   7  -2.832   0.931   0.379
   45   HG22  THR   7          HG22      THR   7  -2.273   2.549  -0.041
   46   HG23  THR   7          HG23      THR   7  -1.240   1.153  -0.342
   47    H    DBU   8           H1       DBU   8  -3.681   3.706  -3.171
   48    HB   DBU   8           HB1      DBU   8  -2.638   7.472  -3.835
   49    HG1  DBU   8           HG1      DBU   8  -2.974   5.407  -5.799
   50    HG2  DBU   8           HG2      DBU   8  -1.421   4.992  -5.069
   51    HG3  DBU   8           HG3      DBU   8  -1.637   6.559  -5.856
   52    HA   CYS   9           HA       CYS   9  -3.000   6.808   1.117
   53    HB2  CYS   9           HB2      CYS   9  -5.698   7.255  -0.141
   54    HB3  CYS   9           HB3      CYS   9  -4.619   8.420   0.665
   55    H    TS9  10           HN1      TS9  10  -3.892   3.884   1.021
   56    HA   TS9  10           HA       TS9  10  -5.819   4.099   3.236
   57    HG3  TS9  10           HG3      TS9  10  -4.221   1.755   1.394
   58   HG21  TS9  10          HG21      TS9  10  -7.425   0.858   2.485
   59   HG22  TS9  10          HG22      TS9  10  -7.532   2.342   3.433
   60   HG23  TS9  10          HG23      TS9  10  -6.233   1.190   3.741
   61    HG1  TS9  10           HG1      TS9  10  -6.242   3.565   0.195
   62    HD2  TS9  10           HD2      TS9  10  -8.624   3.882   1.148
   63   HD11  TS9  10          HD11      TS9  10  -7.073   1.286  -0.394
   64   HD12  TS9  10          HD12      TS9  10  -8.194   2.593  -0.772
   65   HD13  TS9  10          HD13      TS9  10  -8.463   1.584   0.650
   66    HB   BB9  11           HB       BB9  11  -2.469   1.784   6.484
   67    H    THR  12           H        THR  12  -1.081   1.635   2.148
   68    HA   THR  12           HA       THR  12   1.461   0.879   3.370
   69    HB   THR  12           HB       THR  12   1.650  -1.066   1.714
   70   HG21  THR  12          HG21      THR  12   1.294  -1.305   4.181
   71   HG22  THR  12          HG22      THR  12   0.609  -2.617   3.221
   72   HG23  THR  12          HG23      THR  12  -0.442  -1.358   3.870
   73    HB   BB9  13           HB       BB9  13   1.852   3.844  -1.240
   74    HC   BB9  13           HC       BB9  13   4.203   2.787  -1.700
   75    HB2  MH6  14           HB2      MH6  14   7.056  -0.162  -1.046
   76    HB3  MH6  14           HB3      MH6  14   7.672   1.311  -1.778
   77    HB   BB9  15           HB       BB9  15   8.850   2.783   3.890
   78    H    DHA  16           H        DHA  16  10.527   0.460   0.410
   79    HB1  DHA  16           HB1      DHA  16  14.466  -0.113   1.740
   80    HB2  DHA  16           HB2      DHA  16  13.291   0.817   2.853
   81    HN1  NH2  17           HN1      NH2  17  14.123  -1.535  -1.310
   82    HN2  NH2  17           HN2      NH2  17  14.678  -0.956   0.196
  Start of MODEL   12
    1    HC3  QUA   0           HC3      QUA   0  -0.287  -2.072  -2.478
    2    HC8  QUA   0           HC8      QUA   0  -4.841  -2.266   1.042
    3    H16  QUA   0           H16      QUA   0  -6.595  -0.874   0.005
    4   HC71  QUA   0          HC71      QUA   0  -6.948  -3.011  -0.196
    5    H13  QUA   0           H13      QUA   0  -3.105  -2.413  -4.753
    6    H15  QUA   0           H15      QUA   0  -1.179  -1.461  -5.095
    7    HC5  QUA   0           HC5      QUA   0  -4.945  -2.736  -3.844
    8   H141  QUA   0          H141      QUA   0  -1.399  -4.772  -3.995
    9   H142  QUA   0          H142      QUA   0  -2.527  -4.625  -5.342
   10   H143  QUA   0          H143      QUA   0  -3.136  -4.733  -3.687
   11    HC6  QUA   0           HC6      QUA   0  -6.860  -3.329  -2.644
   12    H    ILE   1           H        ILE   1  -4.507  -4.573  -0.434
   13    HA   ILE   1           HA       ILE   1  -6.384  -4.204   1.603
   14    HB   ILE   1           HB       ILE   1  -6.559  -6.566   2.252
   15   HG12  ILE   1          HG12      ILE   1  -4.615  -7.504   1.098
   16   HG13  ILE   1          HG13      ILE   1  -6.074  -8.361   0.629
   17   HG21  ILE   1          HG21      ILE   1  -7.689  -5.850  -0.441
   18   HG22  ILE   1          HG22      ILE   1  -8.431  -5.616   1.141
   19   HG23  ILE   1          HG23      ILE   1  -8.205  -7.246   0.507
   20   HD11  ILE   1          HD11      ILE   1  -6.077  -6.851  -1.439
   21   HD12  ILE   1          HD12      ILE   1  -4.864  -8.124  -1.344
   22   HD13  ILE   1          HD13      ILE   1  -4.416  -6.455  -0.993
   23    H    ALA   2           H        ALA   2  -3.444  -5.657   0.350
   24    HA   ALA   2           HA       ALA   2  -1.835  -4.576   2.426
   25    HB1  ALA   2           HB1      ALA   2  -1.063  -6.695   3.416
   26    HB2  ALA   2           HB2      ALA   2  -2.295  -7.559   2.497
   27    HB3  ALA   2           HB3      ALA   2  -2.772  -6.396   3.734
   28    H    DHA   3           H        DHA   3  -0.059  -4.083   1.412
   29    HB1  DHA   3           HB1      DHA   3   0.500  -6.316  -1.470
   30    HB2  DHA   3           HB2      DHA   3   2.174  -5.553  -1.792
   31    H    ALA   4           H        ALA   4   3.364  -4.315  -1.259
   32    HA   ALA   4           HA       ALA   4   3.974  -2.333   0.835
   33    HB1  ALA   4           HB1      ALA   4   5.940  -4.024  -0.693
   34    HB2  ALA   4           HB2      ALA   4   5.377  -4.345   0.947
   35    HB3  ALA   4           HB3      ALA   4   6.308  -2.885   0.603
   36    H    SER   5           H        SER   5   3.983  -0.321   0.117
   37    HB2  SER   5           HB2      SER   5   5.887  -0.186  -3.071
   38    HB3  SER   5           HB3      SER   5   5.778   1.574  -3.058
   39    HB   BB9   6           HB       BB9   6   1.629  -0.334  -5.838
   40    H    THR   7           H        THR   7  -0.148   1.306  -1.982
   41    HA   THR   7           HA       THR   7  -2.474   1.712  -3.740
   42    HB   THR   7           HB       THR   7  -2.998   0.291  -1.843
   43    HG1  THR   7           HG1      THR   7  -4.304   2.466  -0.881
   44   HG21  THR   7          HG21      THR   7  -2.823   1.019   0.444
   45   HG22  THR   7          HG22      THR   7  -2.229   2.600  -0.059
   46   HG23  THR   7          HG23      THR   7  -1.239   1.165  -0.314
   47    H    DBU   8           H1       DBU   8  -3.846   3.594  -2.981
   48    HB   DBU   8           HB1      DBU   8  -3.000   7.372  -3.904
   49    HG1  DBU   8           HG1      DBU   8  -1.713   4.913  -5.100
   50    HG2  DBU   8           HG2      DBU   8  -2.071   6.425  -5.942
   51    HG3  DBU   8           HG3      DBU   8  -3.328   5.201  -5.758
   52    HA   CYS   9           HA       CYS   9  -3.111   6.870   1.091
   53    HB2  CYS   9           HB2      CYS   9  -5.870   7.188  -0.074
   54    HB3  CYS   9           HB3      CYS   9  -4.798   8.414   0.649
   55    H    TS9  10           HN1      TS9  10  -3.919   3.916   1.109
   56    HA   TS9  10           HA       TS9  10  -5.787   4.128   3.375
   57    HG3  TS9  10           HG3      TS9  10  -5.124   0.579   1.878
   58   HG21  TS9  10          HG21      TS9  10  -7.302   0.813   2.744
   59   HG22  TS9  10          HG22      TS9  10  -7.343   2.262   3.749
   60   HG23  TS9  10          HG23      TS9  10  -6.005   1.123   3.895
   61    HG1  TS9  10           HG1      TS9  10  -6.378   3.600   0.439
   62    HD2  TS9  10           HD2      TS9  10  -8.484   3.208   2.307
   63   HD11  TS9  10          HD11      TS9  10  -8.347   1.368   0.911
   64   HD12  TS9  10          HD12      TS9  10  -7.027   1.318  -0.256
   65   HD13  TS9  10          HD13      TS9  10  -8.326   2.494  -0.444
   66    HB   BB9  11           HB       BB9  11  -2.263   2.042   6.588
   67    H    THR  12           H        THR  12  -1.068   1.623   2.209
   68    HA   THR  12           HA       THR  12   1.504   0.888   3.394
   69    HB   THR  12           HB       THR  12   1.666  -1.078   1.795
   70   HG21  THR  12          HG21      THR  12  -0.494  -1.278   3.896
   71   HG22  THR  12          HG22      THR  12   1.237  -1.316   4.234
   72   HG23  THR  12          HG23      THR  12   0.499  -2.593   3.267
   73    HB   BB9  13           HB       BB9  13   1.870   3.806  -1.250
   74    HC   BB9  13           HC       BB9  13   4.234   2.747  -1.679
   75    HB2  MH6  14           HB2      MH6  14   7.017  -0.274  -1.071
   76    HB3  MH6  14           HB3      MH6  14   7.658   1.202  -1.777
   77    HB   BB9  15           HB       BB9  15   8.855   2.494   3.933
   78    H    DHA  16           H        DHA  16  10.487   0.290   0.361
   79    HB1  DHA  16           HB1      DHA  16  14.305  -0.711   1.771
   80    HB2  DHA  16           HB2      DHA  16  13.104   0.078   2.964
   81    HN1  NH2  17           HN1      NH2  17  14.108  -1.509  -1.514
   82    HN2  NH2  17           HN2      NH2  17  14.583  -1.268   0.108
  Start of MODEL   13
    1    HC3  QUA   0           HC3      QUA   0  -0.374  -1.946  -2.485
    2    HC8  QUA   0           HC8      QUA   0  -4.811  -2.410   1.159
    3    H16  QUA   0           H16      QUA   0  -5.934  -0.634   1.010
    4   HC71  QUA   0          HC71      QUA   0  -6.946  -3.127  -0.050
    5    H13  QUA   0           H13      QUA   0  -3.258  -2.263  -4.684
    6    H15  QUA   0           H15      QUA   0  -0.443  -2.494  -4.314
    7    HC5  QUA   0           HC5      QUA   0  -5.056  -2.660  -3.737
    8   H141  QUA   0          H141      QUA   0  -3.213  -4.620  -3.764
    9   H142  QUA   0          H142      QUA   0  -1.468  -4.597  -4.034
   10   H143  QUA   0          H143      QUA   0  -2.572  -4.423  -5.398
   11    HC6  QUA   0           HC6      QUA   0  -6.922  -3.343  -2.510
   12    H    ILE   1           H        ILE   1  -4.478  -4.623  -0.373
   13    HA   ILE   1           HA       ILE   1  -6.412  -4.436   1.632
   14    HB   ILE   1           HB       ILE   1  -6.550  -6.843   2.111
   15   HG12  ILE   1          HG12      ILE   1  -4.563  -7.658   0.931
   16   HG13  ILE   1          HG13      ILE   1  -5.995  -8.512   0.386
   17   HG21  ILE   1          HG21      ILE   1  -7.646  -5.925  -0.532
   18   HG22  ILE   1          HG22      ILE   1  -8.429  -5.882   1.047
   19   HG23  ILE   1          HG23      ILE   1  -8.131  -7.428   0.252
   20   HD11  ILE   1          HD11      ILE   1  -4.358  -6.474  -1.083
   21   HD12  ILE   1          HD12      ILE   1  -6.003  -6.865  -1.578
   22   HD13  ILE   1          HD13      ILE   1  -4.771  -8.123  -1.552
   23    H    ALA   2           H        ALA   2  -3.433  -5.802   0.363
   24    HA   ALA   2           HA       ALA   2  -1.869  -4.746   2.486
   25    HB1  ALA   2           HB1      ALA   2  -2.272  -7.736   2.467
   26    HB2  ALA   2           HB2      ALA   2  -2.757  -6.619   3.742
   27    HB3  ALA   2           HB3      ALA   2  -1.047  -6.884   3.406
   28    H    DHA   3           H        DHA   3  -0.173  -4.112   1.407
   29    HB1  DHA   3           HB1      DHA   3   0.425  -6.232  -1.529
   30    HB2  DHA   3           HB2      DHA   3   2.085  -5.435  -1.840
   31    H    ALA   4           H        ALA   4   3.275  -4.213  -1.256
   32    HA   ALA   4           HA       ALA   4   3.846  -2.256   0.872
   33    HB1  ALA   4           HB1      ALA   4   5.850  -4.001  -0.544
   34    HB2  ALA   4           HB2      ALA   4   5.226  -4.272   1.082
   35    HB3  ALA   4           HB3      ALA   4   6.189  -2.834   0.736
   36    H    SER   5           H        SER   5   3.969  -0.247   0.142
   37    HB2  SER   5           HB2      SER   5   5.918  -0.181  -3.012
   38    HB3  SER   5           HB3      SER   5   5.813   1.579  -3.038
   39    HB   BB9   6           HB       BB9   6   1.709  -0.337  -5.868
   40    H    THR   7           H        THR   7  -0.150   1.258  -2.031
   41    HA   THR   7           HA       THR   7  -2.450   1.651  -3.826
   42    HB   THR   7           HB       THR   7  -2.984   0.265  -1.893
   43    HG1  THR   7           HG1      THR   7  -4.807   1.389  -1.320
   44   HG21  THR   7          HG21      THR   7  -1.269   1.186  -0.357
   45   HG22  THR   7          HG22      THR   7  -2.868   1.079   0.372
   46   HG23  THR   7          HG23      THR   7  -2.254   2.637  -0.177
   47    H    DBU   8           H1       DBU   8  -3.845   3.562  -2.874
   48    HB   DBU   8           HB1      DBU   8  -3.010   7.311  -3.957
   49    HG1  DBU   8           HG1      DBU   8  -1.847   4.800  -5.186
   50    HG2  DBU   8           HG2      DBU   8  -2.219   6.307  -6.031
   51    HG3  DBU   8           HG3      DBU   8  -3.492   5.118  -5.750
   52    HA   CYS   9           HA       CYS   9  -2.801   6.817   1.077
   53    HB2  CYS   9           HB2      CYS   9  -5.581   7.347   0.065
   54    HB3  CYS   9           HB3      CYS   9  -4.372   8.486   0.706
   55    H    TS9  10           HN1      TS9  10  -4.007   3.917   0.994
   56    HA   TS9  10           HA       TS9  10  -5.734   4.244   3.349
   57    HG3  TS9  10           HG3      TS9  10  -4.771   0.928   2.065
   58   HG21  TS9  10          HG21      TS9  10  -6.068   1.245   3.881
   59   HG22  TS9  10          HG22      TS9  10  -7.391   0.980   2.747
   60   HG23  TS9  10          HG23      TS9  10  -7.369   2.427   3.755
   61    HG1  TS9  10           HG1      TS9  10  -6.404   3.747   0.441
   62    HD2  TS9  10           HD2      TS9  10  -8.670   3.561   2.041
   63   HD11  TS9  10          HD11      TS9  10  -7.197   1.464  -0.188
   64   HD12  TS9  10          HD12      TS9  10  -8.383   2.746  -0.434
   65   HD13  TS9  10          HD13      TS9  10  -8.523   1.672   0.957
   66    HB   BB9  11           HB       BB9  11  -2.334   1.938   6.550
   67    H    THR  12           H        THR  12  -1.060   1.665   2.184
   68    HA   THR  12           HA       THR  12   1.504   0.935   3.379
   69    HB   THR  12           HB       THR  12   1.682  -1.040   1.773
   70   HG21  THR  12          HG21      THR  12   1.299  -1.250   4.233
   71   HG22  THR  12          HG22      THR  12   0.597  -2.563   3.286
   72   HG23  THR  12          HG23      THR  12  -0.434  -1.277   3.913
   73    HB   BB9  13           HB       BB9  13   1.822   3.816  -1.293
   74    HC   BB9  13           HC       BB9  13   4.200   2.784  -1.720
   75    HB2  MH6  14           HB2      MH6  14   6.983  -0.228  -0.968
   76    HB3  MH6  14           HB3      MH6  14   7.673   1.205  -1.717
   77    HB   BB9  15           HB       BB9  15   8.786   2.846   3.908
   78    H    DHA  16           H        DHA  16  10.459   0.354   0.548
   79    HB1  DHA  16           HB1      DHA  16  14.259  -0.513   2.104
   80    HB2  DHA  16           HB2      DHA  16  13.077   0.468   3.168
   81    HN1  NH2  17           HN1      NH2  17  14.031  -1.812  -1.010
   82    HN2  NH2  17           HN2      NH2  17  14.518  -1.323   0.552
  Start of MODEL   14
    1    HC3  QUA   0           HC3      QUA   0  -0.470  -2.066  -2.529
    2    HC8  QUA   0           HC8      QUA   0  -4.883  -2.354   1.161
    3    H16  QUA   0           H16      QUA   0  -5.784  -0.544  -0.839
    4   HC71  QUA   0          HC71      QUA   0  -7.029  -3.097  -0.006
    5    H13  QUA   0           H13      QUA   0  -3.385  -2.390  -4.696
    6    H15  QUA   0           H15      QUA   0  -1.429  -2.322  -5.754
    7    HC5  QUA   0           HC5      QUA   0  -5.177  -2.723  -3.726
    8   H141  QUA   0          H141      QUA   0  -3.341  -4.726  -3.713
    9   H142  QUA   0          H142      QUA   0  -1.602  -4.722  -4.019
   10   H143  QUA   0          H143      QUA   0  -2.733  -4.573  -5.364
   11    HC6  QUA   0           HC6      QUA   0  -7.039  -3.357  -2.463
   12    H    ILE   1           H        ILE   1  -4.583  -4.628  -0.377
   13    HA   ILE   1           HA       ILE   1  -6.397  -4.340   1.735
   14    HB   ILE   1           HB       ILE   1  -6.482  -6.720   2.336
   15   HG12  ILE   1          HG12      ILE   1  -4.550  -7.562   1.077
   16   HG13  ILE   1          HG13      ILE   1  -5.998  -8.469   0.678
   17   HG21  ILE   1          HG21      ILE   1  -7.733  -5.967  -0.290
   18   HG22  ILE   1          HG22      ILE   1  -8.422  -5.812   1.325
   19   HG23  ILE   1          HG23      ILE   1  -8.166  -7.410   0.626
   20   HD11  ILE   1          HD11      ILE   1  -4.870  -8.162  -1.345
   21   HD12  ILE   1          HD12      ILE   1  -4.527  -6.468  -1.011
   22   HD13  ILE   1          HD13      ILE   1  -6.174  -6.979  -1.379
   23    H    ALA   2           H        ALA   2  -3.465  -5.689   0.353
   24    HA   ALA   2           HA       ALA   2  -1.819  -4.613   2.408
   25    HB1  ALA   2           HB1      ALA   2  -2.657  -6.501   3.685
   26    HB2  ALA   2           HB2      ALA   2  -0.950  -6.736   3.304
   27    HB3  ALA   2           HB3      ALA   2  -2.186  -7.608   2.396
   28    H    DHA   3           H        DHA   3  -0.029  -4.094   1.429
   29    HB1  DHA   3           HB1      DHA   3   0.421  -6.094  -1.632
   30    HB2  DHA   3           HB2      DHA   3   2.098  -5.337  -1.941
   31    H    ALA   4           H        ALA   4   3.327  -4.176  -1.343
   32    HA   ALA   4           HA       ALA   4   4.003  -2.307   0.833
   33    HB1  ALA   4           HB1      ALA   4   5.351  -4.360   0.901
   34    HB2  ALA   4           HB2      ALA   4   6.325  -2.920   0.595
   35    HB3  ALA   4           HB3      ALA   4   5.928  -4.017  -0.729
   36    H    SER   5           H        SER   5   4.000  -0.280   0.138
   37    HB2  SER   5           HB2      SER   5   5.998  -0.078  -2.987
   38    HB3  SER   5           HB3      SER   5   5.862   1.679  -2.954
   39    HB   BB9   6           HB       BB9   6   1.813  -0.221  -5.887
   40    H    THR   7           H        THR   7  -0.101   1.258  -2.023
   41    HA   THR   7           HA       THR   7  -2.377   1.701  -3.838
   42    HB   THR   7           HB       THR   7  -2.943   0.248  -1.966
   43    HG1  THR   7           HG1      THR   7  -4.664   1.474  -2.529
   44   HG21  THR   7          HG21      THR   7  -2.870   0.987   0.330
   45   HG22  THR   7          HG22      THR   7  -2.246   2.561  -0.158
   46   HG23  THR   7          HG23      THR   7  -1.257   1.117  -0.368
   47    H    DBU   8           H1       DBU   8  -3.777   3.580  -3.036
   48    HB   DBU   8           HB1      DBU   8  -2.893   7.346  -3.969
   49    HG1  DBU   8           HG1      DBU   8  -1.968   6.374  -6.002
   50    HG2  DBU   8           HG2      DBU   8  -3.254   5.181  -5.819
   51    HG3  DBU   8           HG3      DBU   8  -1.650   4.854  -5.157
   52    HA   CYS   9           HA       CYS   9  -2.992   6.848   1.034
   53    HB2  CYS   9           HB2      CYS   9  -5.735   7.258  -0.135
   54    HB3  CYS   9           HB3      CYS   9  -4.625   8.447   0.588
   55    H    TS9  10           HN1      TS9  10  -3.815   3.937   1.157
   56    HA   TS9  10           HA       TS9  10  -5.685   4.253   3.411
   57    HG3  TS9  10           HG3      TS9  10  -4.827   0.869   2.204
   58   HG21  TS9  10          HG21      TS9  10  -7.382   1.012   2.839
   59   HG22  TS9  10          HG22      TS9  10  -7.401   2.508   3.774
   60   HG23  TS9  10          HG23      TS9  10  -6.103   1.338   4.006
   61    HG1  TS9  10           HG1      TS9  10  -6.314   3.670   0.438
   62    HD2  TS9  10           HD2      TS9  10  -8.344   3.588   2.432
   63   HD11  TS9  10          HD11      TS9  10  -8.327   2.710  -0.397
   64   HD12  TS9  10          HD12      TS9  10  -8.532   1.732   1.056
   65   HD13  TS9  10          HD13      TS9  10  -7.209   1.389  -0.058
   66    HB   BB9  11           HB       BB9  11  -2.250   1.961   6.580
   67    H    THR  12           H        THR  12  -1.093   1.554   2.193
   68    HA   THR  12           HA       THR  12   1.481   0.800   3.365
   69    HB   THR  12           HB       THR  12   1.631  -1.120   1.689
   70   HG21  THR  12          HG21      THR  12   0.505  -2.677   3.162
   71   HG22  THR  12          HG22      THR  12  -0.440  -1.370   3.872
   72   HG23  THR  12          HG23      THR  12   1.304  -1.436   4.126
   73    HB   BB9  13           HB       BB9  13   1.835   3.807  -1.226
   74    HC   BB9  13           HC       BB9  13   4.233   2.813  -1.622
   75    HB2  MH6  14           HB2      MH6  14   7.047  -0.177  -0.938
   76    HB3  MH6  14           HB3      MH6  14   7.712   1.300  -1.621
   77    HB   BB9  15           HB       BB9  15   8.683   2.713   4.106
   78    H    DHA  16           H        DHA  16  10.469   0.366   0.698
   79    HB1  DHA  16           HB1      DHA  16  14.344  -0.243   2.186
   80    HB2  DHA  16           HB2      DHA  16  13.154   0.755   3.222
   81    HN1  NH2  17           HN1      NH2  17  14.065  -1.793  -0.807
   82    HN2  NH2  17           HN2      NH2  17  14.587  -1.156   0.688
  Start of MODEL   15
    1    HC3  QUA   0           HC3      QUA   0  -0.333  -2.044  -2.514
    2    HC8  QUA   0           HC8      QUA   0  -4.847  -2.382   1.048
    3    H16  QUA   0           H16      QUA   0  -6.633  -1.014  -0.191
    4   HC71  QUA   0          HC71      QUA   0  -6.959  -3.129  -0.184
    5    H13  QUA   0           H13      QUA   0  -3.174  -2.430  -4.761
    6    H15  QUA   0           H15      QUA   0  -1.343  -1.802  -5.589
    7    HC5  QUA   0           HC5      QUA   0  -4.986  -2.794  -3.841
    8   H141  QUA   0          H141      QUA   0  -3.125  -4.759  -3.725
    9   H142  QUA   0          H142      QUA   0  -1.388  -4.742  -4.041
   10   H143  QUA   0          H143      QUA   0  -2.527  -4.616  -5.381
   11    HC6  QUA   0           HC6      QUA   0  -6.881  -3.434  -2.634
   12    H    ILE   1           H        ILE   1  -4.503  -4.663  -0.431
   13    HA   ILE   1           HA       ILE   1  -6.424  -4.361   1.582
   14    HB   ILE   1           HB       ILE   1  -6.526  -6.742   2.198
   15   HG12  ILE   1          HG12      ILE   1  -4.548  -7.588   1.011
   16   HG13  ILE   1          HG13      ILE   1  -5.981  -8.495   0.564
   17   HG21  ILE   1          HG21      ILE   1  -7.680  -5.975  -0.468
   18   HG22  ILE   1          HG22      ILE   1  -8.431  -5.850   1.122
   19   HG23  ILE   1          HG23      ILE   1  -8.137  -7.435   0.408
   20   HD11  ILE   1          HD11      ILE   1  -4.808  -8.204  -1.426
   21   HD12  ILE   1          HD12      ILE   1  -4.430  -6.519  -1.078
   22   HD13  ILE   1          HD13      ILE   1  -6.078  -6.986  -1.499
   23    H    ALA   2           H        ALA   2  -3.441  -5.772   0.371
   24    HA   ALA   2           HA       ALA   2  -1.875  -4.619   2.443
   25    HB1  ALA   2           HB1      ALA   2  -2.780  -6.449   3.763
   26    HB2  ALA   2           HB2      ALA   2  -1.059  -6.702   3.468
   27    HB3  ALA   2           HB3      ALA   2  -2.256  -7.611   2.545
   28    H    DHA   3           H        DHA   3  -0.101  -4.096   1.436
   29    HB1  DHA   3           HB1      DHA   3   0.462  -6.288  -1.467
   30    HB2  DHA   3           HB2      DHA   3   2.129  -5.512  -1.793
   31    H    ALA   4           H        ALA   4   3.315  -4.272  -1.253
   32    HA   ALA   4           HA       ALA   4   3.919  -2.297   0.849
   33    HB1  ALA   4           HB1      ALA   4   6.254  -2.854   0.649
   34    HB2  ALA   4           HB2      ALA   4   5.900  -4.000  -0.646
   35    HB3  ALA   4           HB3      ALA   4   5.317  -4.310   0.990
   36    H    SER   5           H        SER   5   3.961  -0.289   0.125
   37    HB2  SER   5           HB2      SER   5   5.890  -0.176  -3.050
   38    HB3  SER   5           HB3      SER   5   5.795   1.584  -3.034
   39    HB   BB9   6           HB       BB9   6   1.650  -0.278  -5.855
   40    H    THR   7           H        THR   7  -0.153   1.286  -1.980
   41    HA   THR   7           HA       THR   7  -2.473   1.716  -3.741
   42    HB   THR   7           HB       THR   7  -3.005   0.276  -1.858
   43    HG1  THR   7           HG1      THR   7  -4.197   2.678  -1.067
   44   HG21  THR   7          HG21      THR   7  -2.824   0.971   0.433
   45   HG22  THR   7          HG22      THR   7  -2.252   2.568  -0.046
   46   HG23  THR   7          HG23      THR   7  -1.243   1.150  -0.322
   47    H    DBU   8           H1       DBU   8  -3.848   3.602  -2.945
   48    HB   DBU   8           HB1      DBU   8  -2.982   7.359  -3.918
   49    HG1  DBU   8           HG1      DBU   8  -1.764   4.864  -5.117
   50    HG2  DBU   8           HG2      DBU   8  -2.119   6.372  -5.968
   51    HG3  DBU   8           HG3      DBU   8  -3.390   5.170  -5.737
   52    HA   CYS   9           HA       CYS   9  -2.943   6.897   1.092
   53    HB2  CYS   9           HB2      CYS   9  -5.726   7.283   0.017
   54    HB3  CYS   9           HB3      CYS   9  -4.594   8.483   0.687
   55    H    TS9  10           HN1      TS9  10  -4.086   3.943   0.963
   56    HA   TS9  10           HA       TS9  10  -5.775   4.188   3.347
   57    HG3  TS9  10           HG3      TS9  10  -4.484   2.033   0.865
   58   HG21  TS9  10          HG21      TS9  10  -7.186   0.806   2.826
   59   HG22  TS9  10          HG22      TS9  10  -7.199   2.244   3.847
   60   HG23  TS9  10          HG23      TS9  10  -5.835   1.130   3.908
   61    HG1  TS9  10           HG1      TS9  10  -6.460   3.643   0.520
   62    HD2  TS9  10           HD2      TS9  10  -8.798   3.296   1.754
   63   HD11  TS9  10          HD11      TS9  10  -8.317   2.400  -0.381
   64   HD12  TS9  10          HD12      TS9  10  -8.210   1.224   0.929
   65   HD13  TS9  10          HD13      TS9  10  -6.911   1.343  -0.258
   66    HB   BB9  11           HB       BB9  11  -2.112   2.378   6.570
   67    H    THR  12           H        THR  12  -1.103   1.575   2.201
   68    HA   THR  12           HA       THR  12   1.495   0.876   3.373
   69    HB   THR  12           HB       THR  12   1.632  -1.085   1.770
   70   HG21  THR  12          HG21      THR  12   1.220  -1.360   4.189
   71   HG22  THR  12          HG22      THR  12   0.394  -2.584   3.227
   72   HG23  THR  12          HG23      THR  12  -0.513  -1.226   3.893
   73    HB   BB9  13           HB       BB9  13   1.858   3.818  -1.257
   74    HC   BB9  13           HC       BB9  13   4.228   2.768  -1.679
   75    HB2  MH6  14           HB2      MH6  14   6.984  -0.277  -1.027
   76    HB3  MH6  14           HB3      MH6  14   7.664   1.178  -1.739
   77    HB   BB9  15           HB       BB9  15   8.834   2.580   3.945
   78    H    DHA  16           H        DHA  16  10.439   0.168   0.490
   79    HB1  DHA  16           HB1      DHA  16  14.311  -0.633   1.890
   80    HB2  DHA  16           HB2      DHA  16  13.183   0.391   2.969
   81    HN1  NH2  17           HN1      NH2  17  13.923  -2.093  -1.134
   82    HN2  NH2  17           HN2      NH2  17  14.492  -1.519   0.370
  Start of MODEL   16
    1    HC3  QUA   0           HC3      QUA   0  -0.411  -2.058  -2.525
    2    HC8  QUA   0           HC8      QUA   0  -4.861  -2.338   1.123
    3    H16  QUA   0           H16      QUA   0  -5.495  -0.394  -0.804
    4   HC71  QUA   0          HC71      QUA   0  -7.006  -3.050  -0.071
    5    H13  QUA   0           H13      QUA   0  -3.295  -2.366  -4.723
    6    H15  QUA   0           H15      QUA   0  -1.065  -2.794  -5.601
    7    HC5  QUA   0           HC5      QUA   0  -5.104  -2.718  -3.766
    8   H141  QUA   0          H141      QUA   0  -1.563  -4.733  -4.056
    9   H142  QUA   0          H142      QUA   0  -2.727  -4.564  -5.370
   10   H143  QUA   0          H143      QUA   0  -3.291  -4.704  -3.701
   11    HC6  QUA   0           HC6      QUA   0  -6.983  -3.336  -2.524
   12    H    ILE   1           H        ILE   1  -4.583  -4.623  -0.399
   13    HA   ILE   1           HA       ILE   1  -6.418  -4.287   1.691
   14    HB   ILE   1           HB       ILE   1  -6.507  -6.667   2.320
   15   HG12  ILE   1          HG12      ILE   1  -4.594  -7.536   1.057
   16   HG13  ILE   1          HG13      ILE   1  -6.053  -8.425   0.658
   17   HG21  ILE   1          HG21      ILE   1  -7.774  -5.912  -0.298
   18   HG22  ILE   1          HG22      ILE   1  -8.448  -5.746   1.322
   19   HG23  ILE   1          HG23      ILE   1  -8.213  -7.348   0.625
   20   HD11  ILE   1          HD11      ILE   1  -4.949  -8.139  -1.372
   21   HD12  ILE   1          HD12      ILE   1  -4.537  -6.461  -1.029
   22   HD13  ILE   1          HD13      ILE   1  -6.205  -6.904  -1.394
   23    H    ALA   2           H        ALA   2  -3.489  -5.697   0.360
   24    HA   ALA   2           HA       ALA   2  -1.854  -4.566   2.398
   25    HB1  ALA   2           HB1      ALA   2  -0.979  -6.660   3.338
   26    HB2  ALA   2           HB2      ALA   2  -2.186  -7.566   2.426
   27    HB3  ALA   2           HB3      ALA   2  -2.693  -6.449   3.693
   28    H    DHA   3           H        DHA   3  -0.035  -4.080   1.450
   29    HB1  DHA   3           HB1      DHA   3   0.417  -6.091  -1.606
   30    HB2  DHA   3           HB2      DHA   3   2.100  -5.342  -1.909
   31    H    ALA   4           H        ALA   4   3.337  -4.194  -1.304
   32    HA   ALA   4           HA       ALA   4   3.994  -2.296   0.852
   33    HB1  ALA   4           HB1      ALA   4   5.939  -4.007  -0.678
   34    HB2  ALA   4           HB2      ALA   4   5.342  -4.351   0.945
   35    HB3  ALA   4           HB3      ALA   4   6.313  -2.907   0.650
   36    H    SER   5           H        SER   5   4.054  -0.269   0.153
   37    HB2  SER   5           HB2      SER   5   5.947  -0.111  -3.032
   38    HB3  SER   5           HB3      SER   5   5.798   1.645  -3.033
   39    HB   BB9   6           HB       BB9   6   1.691  -0.374  -5.800
   40    H    THR   7           H        THR   7  -0.105   1.298  -1.967
   41    HA   THR   7           HA       THR   7  -2.420   1.697  -3.742
   42    HB   THR   7           HB       THR   7  -2.981   0.281  -1.858
   43    HG1  THR   7           HG1      THR   7  -4.750   1.432  -2.192
   44   HG21  THR   7          HG21      THR   7  -2.793   0.979   0.433
   45   HG22  THR   7          HG22      THR   7  -2.190   2.563  -0.050
   46   HG23  THR   7          HG23      THR   7  -1.208   1.126  -0.322
   47    H    DBU   8           H1       DBU   8  -3.790   3.584  -3.015
   48    HB   DBU   8           HB1      DBU   8  -2.944   7.350  -3.944
   49    HG1  DBU   8           HG1      DBU   8  -1.687   4.881  -5.144
   50    HG2  DBU   8           HG2      DBU   8  -2.069   6.382  -5.995
   51    HG3  DBU   8           HG3      DBU   8  -3.316   5.155  -5.769
   52    HA   CYS   9           HA       CYS   9  -2.974   6.831   1.083
   53    HB2  CYS   9           HB2      CYS   9  -5.736   7.236  -0.037
   54    HB3  CYS   9           HB3      CYS   9  -4.610   8.428   0.658
   55    H    TS9  10           HN1      TS9  10  -3.886   3.895   1.012
   56    HA   TS9  10           HA       TS9  10  -5.789   4.080   3.247
   57    HG3  TS9  10           HG3      TS9  10  -4.518   1.917   0.676
   58   HG21  TS9  10          HG21      TS9  10  -7.350   2.234   3.542
   59   HG22  TS9  10          HG22      TS9  10  -6.054   1.046   3.681
   60   HG23  TS9  10          HG23      TS9  10  -7.333   0.822   2.489
   61    HG1  TS9  10           HG1      TS9  10  -6.273   3.657   0.315
   62    HD2  TS9  10           HD2      TS9  10  -7.490   3.975   2.481
   63   HD11  TS9  10          HD11      TS9  10  -6.784   1.416  -0.562
   64   HD12  TS9  10          HD12      TS9  10  -8.132   2.537  -0.745
   65   HD13  TS9  10          HD13      TS9  10  -8.164   1.322   0.532
   66    HB   BB9  11           HB       BB9  11  -2.367   1.916   6.524
   67    H    THR  12           H        THR  12  -1.076   1.568   2.172
   68    HA   THR  12           HA       THR  12   1.482   0.826   3.382
   69    HB   THR  12           HB       THR  12   1.656  -1.104   1.715
   70   HG21  THR  12          HG21      THR  12   0.528  -2.659   3.181
   71   HG22  THR  12          HG22      THR  12  -0.448  -1.361   3.864
   72   HG23  THR  12          HG23      THR  12   1.291  -1.402   4.155
   73    HB   BB9  13           HB       BB9  13   1.865   3.842  -1.196
   74    HC   BB9  13           HC       BB9  13   4.214   2.793  -1.667
   75    HB2  MH6  14           HB2      MH6  14   7.067  -0.158  -1.022
   76    HB3  MH6  14           HB3      MH6  14   7.688   1.316  -1.749
   77    HB   BB9  15           HB       BB9  15   8.866   2.790   3.915
   78    H    DHA  16           H        DHA  16  10.529   0.459   0.433
   79    HB1  DHA  16           HB1      DHA  16  14.481  -0.090   1.728
   80    HB2  DHA  16           HB2      DHA  16  13.329   0.893   2.821
   81    HN1  NH2  17           HN1      NH2  17  14.078  -1.647  -1.250
   82    HN2  NH2  17           HN2      NH2  17  14.666  -1.001   0.217
  Start of MODEL   17
    1    HC3  QUA   0           HC3      QUA   0  -0.411  -2.011  -2.530
    2    HC8  QUA   0           HC8      QUA   0  -4.848  -2.383   1.122
    3    H16  QUA   0           H16      QUA   0  -5.052  -0.165  -0.065
    4   HC71  QUA   0          HC71      QUA   0  -6.988  -3.104  -0.074
    5    H13  QUA   0           H13      QUA   0  -3.306  -2.329  -4.724
    6    H15  QUA   0           H15      QUA   0  -1.389  -2.130  -5.759
    7    HC5  QUA   0           HC5      QUA   0  -5.102  -2.690  -3.770
    8   H141  QUA   0          H141      QUA   0  -1.506  -4.658  -4.119
    9   H142  QUA   0          H142      QUA   0  -2.711  -4.505  -5.396
   10   H143  QUA   0          H143      QUA   0  -3.223  -4.681  -3.714
   11    HC6  QUA   0           HC6      QUA   0  -6.972  -3.345  -2.533
   12    H    ILE   1           H        ILE   1  -4.537  -4.629  -0.415
   13    HA   ILE   1           HA       ILE   1  -6.407  -4.376   1.648
   14    HB   ILE   1           HB       ILE   1  -6.548  -6.758   2.201
   15   HG12  ILE   1          HG12      ILE   1  -4.571  -7.609   1.021
   16   HG13  ILE   1          HG13      ILE   1  -6.009  -8.493   0.545
   17   HG21  ILE   1          HG21      ILE   1  -8.430  -5.812   1.110
   18   HG22  ILE   1          HG22      ILE   1  -8.163  -7.409   0.409
   19   HG23  ILE   1          HG23      ILE   1  -7.669  -5.965  -0.474
   20   HD11  ILE   1          HD11      ILE   1  -4.785  -8.175  -1.422
   21   HD12  ILE   1          HD12      ILE   1  -4.446  -6.485  -1.052
   22   HD13  ILE   1          HD13      ILE   1  -6.079  -6.981  -1.501
   23    H    ALA   2           H        ALA   2  -3.453  -5.730   0.318
   24    HA   ALA   2           HA       ALA   2  -1.849  -4.648   2.397
   25    HB1  ALA   2           HB1      ALA   2  -0.981  -6.767   3.310
   26    HB2  ALA   2           HB2      ALA   2  -2.206  -7.645   2.395
   27    HB3  ALA   2           HB3      ALA   2  -2.691  -6.532   3.673
   28    H    DHA   3           H        DHA   3  -0.063  -4.106   1.421
   29    HB1  DHA   3           HB1      DHA   3   0.478  -6.161  -1.591
   30    HB2  DHA   3           HB2      DHA   3   2.158  -5.394  -1.871
   31    H    ALA   4           H        ALA   4   3.368  -4.236  -1.257
   32    HA   ALA   4           HA       ALA   4   3.970  -2.299   0.881
   33    HB1  ALA   4           HB1      ALA   4   6.305  -2.884   0.701
   34    HB2  ALA   4           HB2      ALA   4   5.946  -4.021  -0.601
   35    HB3  ALA   4           HB3      ALA   4   5.344  -4.327   1.029
   36    H    SER   5           H        SER   5   4.005  -0.286   0.152
   37    HB2  SER   5           HB2      SER   5   5.915  -0.165  -3.038
   38    HB3  SER   5           HB3      SER   5   5.780   1.592  -3.048
   39    HB   BB9   6           HB       BB9   6   1.642  -0.430  -5.781
   40    H    THR   7           H        THR   7  -0.125   1.296  -1.960
   41    HA   THR   7           HA       THR   7  -2.437   1.726  -3.734
   42    HB   THR   7           HB       THR   7  -3.008   0.307  -1.848
   43    HG1  THR   7           HG1      THR   7  -4.804   1.405  -2.062
   44   HG21  THR   7          HG21      THR   7  -2.207   2.593  -0.046
   45   HG22  THR   7          HG22      THR   7  -1.242   1.140  -0.301
   46   HG23  THR   7          HG23      THR   7  -2.836   1.019   0.443
   47    H    DBU   8           H1       DBU   8  -3.769   3.633  -3.081
   48    HB   DBU   8           HB1      DBU   8  -2.825   7.397  -3.938
   49    HG1  DBU   8           HG1      DBU   8  -3.130   5.221  -5.800
   50    HG2  DBU   8           HG2      DBU   8  -1.537   4.928  -5.102
   51    HG3  DBU   8           HG3      DBU   8  -1.865   6.440  -5.956
   52    HA   CYS   9           HA       CYS   9  -3.090   6.910   1.037
   53    HB2  CYS   9           HB2      CYS   9  -5.825   7.214  -0.190
   54    HB3  CYS   9           HB3      CYS   9  -4.778   8.446   0.557
   55    H    TS9  10           HN1      TS9  10  -3.851   3.960   1.107
   56    HA   TS9  10           HA       TS9  10  -5.730   4.210   3.360
   57    HG3  TS9  10           HG3      TS9  10  -5.118   1.604   0.575
   58   HG21  TS9  10          HG21      TS9  10  -7.332   2.385   3.751
   59   HG22  TS9  10          HG22      TS9  10  -5.994   1.256   3.957
   60   HG23  TS9  10          HG23      TS9  10  -7.278   0.900   2.804
   61    HG1  TS9  10           HG1      TS9  10  -6.337   3.625   0.427
   62    HD2  TS9  10           HD2      TS9  10  -7.323   4.600   2.212
   63   HD11  TS9  10          HD11      TS9  10  -8.267   2.518  -0.454
   64   HD12  TS9  10          HD12      TS9  10  -8.372   1.468   0.958
   65   HD13  TS9  10          HD13      TS9  10  -7.022   1.304  -0.165
   66    HB   BB9  11           HB       BB9  11  -2.186   2.180   6.582
   67    H    THR  12           H        THR  12  -1.081   1.576   2.204
   68    HA   THR  12           HA       THR  12   1.497   0.831   3.380
   69    HB   THR  12           HB       THR  12   1.633  -1.111   1.743
   70   HG21  THR  12          HG21      THR  12   1.249  -1.418   4.165
   71   HG22  THR  12          HG22      THR  12   0.419  -2.633   3.194
   72   HG23  THR  12          HG23      THR  12  -0.487  -1.288   3.886
   73    HB   BB9  13           HB       BB9  13   1.864   3.827  -1.213
   74    HC   BB9  13           HC       BB9  13   4.204   2.761  -1.690
   75    HB2  MH6  14           HB2      MH6  14   7.034  -0.209  -1.027
   76    HB3  MH6  14           HB3      MH6  14   7.673   1.248  -1.770
   77    HB   BB9  15           HB       BB9  15   8.896   2.772   3.861
   78    H    DHA  16           H        DHA  16  10.496   0.363   0.405
   79    HB1  DHA  16           HB1      DHA  16  14.480  -0.134   1.616
   80    HB2  DHA  16           HB2      DHA  16  13.369   0.934   2.670
   81    HN1  NH2  17           HN1      NH2  17  13.960  -1.923  -1.212
   82    HN2  NH2  17           HN2      NH2  17  14.603  -1.168   0.177
  Start of MODEL   18
    1    HC3  QUA   0           HC3      QUA   0  -0.360  -2.060  -2.482
    2    HC8  QUA   0           HC8      QUA   0  -4.848  -2.300   1.119
    3    H16  QUA   0           H16      QUA   0  -6.101  -0.596   0.837
    4   HC71  QUA   0          HC71      QUA   0  -6.973  -3.047  -0.085
    5    H13  QUA   0           H13      QUA   0  -3.221  -2.400  -4.706
    6    H15  QUA   0           H15      QUA   0  -0.416  -2.702  -4.301
    7    HC5  QUA   0           HC5      QUA   0  -5.039  -2.728  -3.767
    8   H141  QUA   0          H141      QUA   0  -3.203  -4.727  -3.644
    9   H142  QUA   0          H142      QUA   0  -1.475  -4.748  -4.009
   10   H143  QUA   0          H143      QUA   0  -2.650  -4.603  -5.316
   11    HC6  QUA   0           HC6      QUA   0  -6.930  -3.339  -2.537
   12    H    ILE   1           H        ILE   1  -4.525  -4.589  -0.380
   13    HA   ILE   1           HA       ILE   1  -6.355  -4.251   1.693
   14    HB   ILE   1           HB       ILE   1  -6.578  -6.623   2.289
   15   HG12  ILE   1          HG12      ILE   1  -4.674  -7.570   1.069
   16   HG13  ILE   1          HG13      ILE   1  -6.161  -8.393   0.630
   17   HG21  ILE   1          HG21      ILE   1  -8.272  -7.221   0.559
   18   HG22  ILE   1          HG22      ILE   1  -7.740  -5.816  -0.365
   19   HG23  ILE   1          HG23      ILE   1  -8.446  -5.603   1.237
   20   HD11  ILE   1          HD11      ILE   1  -4.528  -6.481  -1.011
   21   HD12  ILE   1          HD12      ILE   1  -6.200  -6.866  -1.417
   22   HD13  ILE   1          HD13      ILE   1  -4.990  -8.144  -1.370
   23    H    ALA   2           H        ALA   2  -3.461  -5.674   0.323
   24    HA   ALA   2           HA       ALA   2  -1.816  -4.723   2.441
   25    HB1  ALA   2           HB1      ALA   2  -2.298  -7.699   2.318
   26    HB2  ALA   2           HB2      ALA   2  -2.712  -6.617   3.648
   27    HB3  ALA   2           HB3      ALA   2  -1.020  -6.919   3.252
   28    H    DHA   3           H        DHA   3  -0.087  -4.123   1.400
   29    HB1  DHA   3           HB1      DHA   3   0.487  -6.206  -1.585
   30    HB2  DHA   3           HB2      DHA   3   2.154  -5.418  -1.877
   31    H    ALA   4           H        ALA   4   3.345  -4.218  -1.283
   32    HA   ALA   4           HA       ALA   4   3.928  -2.270   0.851
   33    HB1  ALA   4           HB1      ALA   4   6.252  -2.843   0.719
   34    HB2  ALA   4           HB2      ALA   4   5.946  -3.939  -0.630
   35    HB3  ALA   4           HB3      ALA   4   5.311  -4.315   0.972
   36    H    SER   5           H        SER   5   4.029  -0.252   0.144
   37    HB2  SER   5           HB2      SER   5   5.918  -0.116  -3.040
   38    HB3  SER   5           HB3      SER   5   5.769   1.640  -3.060
   39    HB   BB9   6           HB       BB9   6   1.674  -0.367  -5.820
   40    H    THR   7           H        THR   7  -0.144   1.275  -1.986
   41    HA   THR   7           HA       THR   7  -2.443   1.701  -3.776
   42    HB   THR   7           HB       THR   7  -3.017   0.282  -1.891
   43    HG1  THR   7           HG1      THR   7  -4.823   1.400  -1.342
   44   HG21  THR   7          HG21      THR   7  -2.841   0.973   0.397
   45   HG22  THR   7          HG22      THR   7  -2.263   2.569  -0.074
   46   HG23  THR   7          HG23      THR   7  -1.253   1.151  -0.344
   47    H    DBU   8           H1       DBU   8  -3.804   3.600  -3.018
   48    HB   DBU   8           HB1      DBU   8  -2.914   7.362  -3.928
   49    HG1  DBU   8           HG1      DBU   8  -3.341   5.236  -5.794
   50    HG2  DBU   8           HG2      DBU   8  -1.743   4.846  -5.150
   51    HG3  DBU   8           HG3      DBU   8  -2.014   6.386  -5.974
   52    HA   CYS   9           HA       CYS   9  -2.904   6.808   1.085
   53    HB2  CYS   9           HB2      CYS   9  -5.668   7.260  -0.015
   54    HB3  CYS   9           HB3      CYS   9  -4.530   8.430   0.694
   55    H    TS9  10           HN1      TS9  10  -3.988   3.877   0.971
   56    HA   TS9  10           HA       TS9  10  -5.791   4.138   3.277
   57    HG3  TS9  10           HG3      TS9  10  -4.836   0.753   2.118
   58   HG21  TS9  10          HG21      TS9  10  -7.503   2.379   3.519
   59   HG22  TS9  10          HG22      TS9  10  -6.190   1.251   3.854
   60   HG23  TS9  10          HG23      TS9  10  -7.383   0.871   2.615
   61    HG1  TS9  10           HG1      TS9  10  -6.235   3.541   0.255
   62    HD2  TS9  10           HD2      TS9  10  -8.623   3.546   1.635
   63   HD11  TS9  10          HD11      TS9  10  -7.050   1.255  -0.302
   64   HD12  TS9  10          HD12      TS9  10  -8.195   2.542  -0.677
   65   HD13  TS9  10          HD13      TS9  10  -8.430   1.543   0.756
   66    HB   BB9  11           HB       BB9  11  -2.360   1.966   6.538
   67    H    THR  12           H        THR  12  -1.078   1.619   2.181
   68    HA   THR  12           HA       THR  12   1.484   0.890   3.388
   69    HB   THR  12           HB       THR  12   1.664  -1.067   1.760
   70   HG21  THR  12          HG21      THR  12   1.273  -1.316   4.210
   71   HG22  THR  12          HG22      THR  12   0.552  -2.603   3.245
   72   HG23  THR  12          HG23      THR  12  -0.461  -1.313   3.891
   73    HB   BB9  13           HB       BB9  13   1.829   3.828  -1.244
   74    HC   BB9  13           HC       BB9  13   4.199   2.800  -1.681
   75    HB2  MH6  14           HB2      MH6  14   7.061  -0.144  -1.052
   76    HB3  MH6  14           HB3      MH6  14   7.656   1.342  -1.777
   77    HB   BB9  15           HB       BB9  15   8.858   2.694   3.914
   78    H    DHA  16           H        DHA  16  10.534   0.563   0.317
   79    HB1  DHA  16           HB1      DHA  16  14.420  -0.250   1.673
   80    HB2  DHA  16           HB2      DHA  16  13.218   0.533   2.868
   81    HN1  NH2  17           HN1      NH2  17  14.176  -1.187  -1.571
   82    HN2  NH2  17           HN2      NH2  17  14.681  -0.859   0.026
  Start of MODEL   19
    1    HC3  QUA   0           HC3      QUA   0  -0.387  -1.955  -2.478
    2    HC8  QUA   0           HC8      QUA   0  -4.819  -2.422   1.166
    3    H16  QUA   0           H16      QUA   0  -6.531  -0.980  -0.342
    4   HC71  QUA   0          HC71      QUA   0  -6.953  -3.148  -0.041
    5    H13  QUA   0           H13      QUA   0  -3.264  -2.275  -4.681
    6    H15  QUA   0           H15      QUA   0  -1.408  -1.843  -5.638
    7    HC5  QUA   0           HC5      QUA   0  -5.066  -2.691  -3.729
    8   H141  QUA   0          H141      QUA   0  -2.652  -4.442  -5.383
    9   H142  QUA   0          H142      QUA   0  -3.200  -4.640  -3.714
   10   H143  QUA   0          H143      QUA   0  -1.474  -4.617  -4.083
   11    HC6  QUA   0           HC6      QUA   0  -6.929  -3.378  -2.499
   12    H    ILE   1           H        ILE   1  -4.485  -4.646  -0.360
   13    HA   ILE   1           HA       ILE   1  -6.427  -4.454   1.649
   14    HB   ILE   1           HB       ILE   1  -6.500  -6.855   2.170
   15   HG12  ILE   1          HG12      ILE   1  -4.480  -7.630   1.016
   16   HG13  ILE   1          HG13      ILE   1  -5.883  -8.539   0.483
   17   HG21  ILE   1          HG21      ILE   1  -8.392  -5.949   1.063
   18   HG22  ILE   1          HG22      ILE   1  -8.062  -7.523   0.341
   19   HG23  ILE   1          HG23      ILE   1  -7.600  -6.049  -0.509
   20   HD11  ILE   1          HD11      ILE   1  -5.936  -6.951  -1.521
   21   HD12  ILE   1          HD12      ILE   1  -4.646  -8.148  -1.453
   22   HD13  ILE   1          HD13      ILE   1  -4.312  -6.472  -1.023
   23    H    ALA   2           H        ALA   2  -3.404  -5.731   0.400
   24    HA   ALA   2           HA       ALA   2  -1.852  -4.654   2.509
   25    HB1  ALA   2           HB1      ALA   2  -2.760  -6.503   3.800
   26    HB2  ALA   2           HB2      ALA   2  -1.044  -6.766   3.494
   27    HB3  ALA   2           HB3      ALA   2  -2.250  -7.648   2.559
   28    H    DHA   3           H        DHA   3  -0.111  -4.083   1.449
   29    HB1  DHA   3           HB1      DHA   3   0.379  -6.225  -1.494
   30    HB2  DHA   3           HB2      DHA   3   2.040  -5.448  -1.854
   31    H    ALA   4           H        ALA   4   3.245  -4.218  -1.325
   32    HA   ALA   4           HA       ALA   4   3.937  -2.306   0.810
   33    HB1  ALA   4           HB1      ALA   4   5.862  -4.011  -0.754
   34    HB2  ALA   4           HB2      ALA   4   5.293  -4.359   0.879
   35    HB3  ALA   4           HB3      ALA   4   6.252  -2.911   0.570
   36    H    SER   5           H        SER   5   3.959  -0.291   0.104
   37    HB2  SER   5           HB2      SER   5   5.929  -0.131  -3.032
   38    HB3  SER   5           HB3      SER   5   5.811   1.627  -3.015
   39    HB   BB9   6           HB       BB9   6   1.751  -0.226  -5.929
   40    H    THR   7           H        THR   7  -0.159   1.231  -2.063
   41    HA   THR   7           HA       THR   7  -2.424   1.728  -3.874
   42    HB   THR   7           HB       THR   7  -3.008   0.286  -1.993
   43    HG1  THR   7           HG1      THR   7  -4.778   1.530  -1.269
   44   HG21  THR   7          HG21      THR   7  -2.914   1.020   0.296
   45   HG22  THR   7          HG22      THR   7  -2.289   2.596  -0.190
   46   HG23  THR   7          HG23      THR   7  -1.302   1.151  -0.404
   47    H    DBU   8           H1       DBU   8  -3.790   3.637  -2.999
   48    HB   DBU   8           HB1      DBU   8  -2.817   7.397  -3.913
   49    HG1  DBU   8           HG1      DBU   8  -3.217   5.265  -5.795
   50    HG2  DBU   8           HG2      DBU   8  -1.621   4.900  -5.134
   51    HG3  DBU   8           HG3      DBU   8  -1.907   6.438  -5.956
   52    HA   CYS   9           HA       CYS   9  -2.945   6.833   1.079
   53    HB2  CYS   9           HB2      CYS   9  -5.676   7.314  -0.090
   54    HB3  CYS   9           HB3      CYS   9  -4.543   8.472   0.647
   55    H    TS9  10           HN1      TS9  10  -3.842   3.936   1.123
   56    HA   TS9  10           HA       TS9  10  -5.731   4.230   3.363
   57    HG3  TS9  10           HG3      TS9  10  -4.373   2.010   1.102
   58   HG21  TS9  10          HG21      TS9  10  -6.073   1.242   3.885
   59   HG22  TS9  10          HG22      TS9  10  -7.370   0.966   2.726
   60   HG23  TS9  10          HG23      TS9  10  -7.376   2.417   3.728
   61    HG1  TS9  10           HG1      TS9  10  -6.349   3.718   0.422
   62    HD2  TS9  10           HD2      TS9  10  -8.667   3.977   1.490
   63   HD11  TS9  10          HD11      TS9  10  -8.331   2.723  -0.459
   64   HD12  TS9  10          HD12      TS9  10  -8.487   1.664   0.943
   65   HD13  TS9  10          HD13      TS9  10  -7.154   1.436  -0.190
   66    HB   BB9  11           HB       BB9  11  -2.332   1.943   6.583
   67    H    THR  12           H        THR  12  -1.072   1.644   2.215
   68    HA   THR  12           HA       THR  12   1.493   0.893   3.395
   69    HB   THR  12           HB       THR  12   1.652  -1.083   1.801
   70   HG21  THR  12          HG21      THR  12   0.542  -2.597   3.305
   71   HG22  THR  12          HG22      THR  12  -0.485  -1.303   3.922
   72   HG23  THR  12          HG23      THR  12   1.247  -1.291   4.259
   73    HB   BB9  13           HB       BB9  13   1.790   3.766  -1.288
   74    HC   BB9  13           HC       BB9  13   4.202   2.788  -1.663
   75    HB2  MH6  14           HB2      MH6  14   7.002  -0.221  -1.000
   76    HB3  MH6  14           HB3      MH6  14   7.664   1.252  -1.693
   77    HB   BB9  15           HB       BB9  15   8.699   2.598   4.041
   78    H    DHA  16           H        DHA  16  10.480   0.414   0.521
   79    HB1  DHA  16           HB1      DHA  16  14.350  -0.281   1.985
   80    HB2  DHA  16           HB2      DHA  16  13.124   0.559   3.113
   81    HN1  NH2  17           HN1      NH2  17  14.166  -1.427  -1.190
   82    HN2  NH2  17           HN2      NH2  17  14.641  -0.985   0.390
  Start of MODEL   20
    1    HC3  QUA   0           HC3      QUA   0  -0.353  -2.059  -2.499
    2    HC8  QUA   0           HC8      QUA   0  -4.847  -2.323   1.090
    3    H16  QUA   0           H16      QUA   0  -5.188  -0.241  -0.616
    4   HC71  QUA   0          HC71      QUA   0  -6.970  -3.062  -0.125
    5    H13  QUA   0           H13      QUA   0  -3.204  -2.388  -4.732
    6    H15  QUA   0           H15      QUA   0  -1.352  -1.595  -5.372
    7    HC5  QUA   0           HC5      QUA   0  -5.027  -2.729  -3.799
    8   H141  QUA   0          H141      QUA   0  -3.209  -4.721  -3.691
    9   H142  QUA   0          H142      QUA   0  -1.476  -4.748  -4.028
   10   H143  QUA   0          H143      QUA   0  -2.628  -4.590  -5.353
   11    HC6  QUA   0           HC6      QUA   0  -6.920  -3.346  -2.576
   12    H    ILE   1           H        ILE   1  -4.523  -4.605  -0.426
   13    HA   ILE   1           HA       ILE   1  -6.344  -4.260   1.655
   14    HB   ILE   1           HB       ILE   1  -6.526  -6.641   2.267
   15   HG12  ILE   1          HG12      ILE   1  -4.655  -7.573   0.987
   16   HG13  ILE   1          HG13      ILE   1  -6.150  -8.401   0.588
   17   HG21  ILE   1          HG21      ILE   1  -7.771  -5.804  -0.338
   18   HG22  ILE   1          HG22      ILE   1  -8.434  -5.642   1.288
   19   HG23  ILE   1          HG23      ILE   1  -8.259  -7.240   0.564
   20   HD11  ILE   1          HD11      ILE   1  -5.058  -8.143  -1.449
   21   HD12  ILE   1          HD12      ILE   1  -4.559  -6.491  -1.091
   22   HD13  ILE   1          HD13      ILE   1  -6.250  -6.845  -1.446
   23    H    ALA   2           H        ALA   2  -3.457  -5.736   0.299
   24    HA   ALA   2           HA       ALA   2  -1.811  -4.732   2.402
   25    HB1  ALA   2           HB1      ALA   2  -2.693  -6.634   3.613
   26    HB2  ALA   2           HB2      ALA   2  -0.995  -6.913   3.225
   27    HB3  ALA   2           HB3      ALA   2  -2.257  -7.715   2.289
   28    H    DHA   3           H        DHA   3  -0.061  -4.150   1.392
   29    HB1  DHA   3           HB1      DHA   3   0.565  -6.268  -1.566
   30    HB2  DHA   3           HB2      DHA   3   2.230  -5.468  -1.843
   31    H    ALA   4           H        ALA   4   3.395  -4.238  -1.253
   32    HA   ALA   4           HA       ALA   4   3.933  -2.269   0.873
   33    HB1  ALA   4           HB1      ALA   4   5.982  -3.925  -0.584
   34    HB2  ALA   4           HB2      ALA   4   5.342  -4.292   1.019
   35    HB3  ALA   4           HB3      ALA   4   6.268  -2.812   0.757
   36    H    SER   5           H        SER   5   4.019  -0.251   0.158
   37    HB2  SER   5           HB2      SER   5   5.908  -0.122  -3.034
   38    HB3  SER   5           HB3      SER   5   5.761   1.634  -3.044
   39    HB   BB9   6           HB       BB9   6   1.650  -0.403  -5.796
   40    H    THR   7           H        THR   7  -0.156   1.268  -1.966
   41    HA   THR   7           HA       THR   7  -2.469   1.651  -3.747
   42    HB   THR   7           HB       THR   7  -3.013   0.258  -1.834
   43    HG1  THR   7           HG1      THR   7  -4.839   1.345  -1.331
   44   HG21  THR   7          HG21      THR   7  -2.221   2.592  -0.091
   45   HG22  THR   7          HG22      THR   7  -1.280   1.116  -0.290
   46   HG23  THR   7          HG23      THR   7  -2.879   1.048   0.448
   47    H    DBU   8           H1       DBU   8  -3.855   3.549  -2.963
   48    HB   DBU   8           HB1      DBU   8  -3.029   7.288  -4.017
   49    HG1  DBU   8           HG1      DBU   8  -2.209   6.258  -6.066
   50    HG2  DBU   8           HG2      DBU   8  -3.486   5.075  -5.786
   51    HG3  DBU   8           HG3      DBU   8  -1.850   4.761  -5.197
   52    HA   CYS   9           HA       CYS   9  -2.883   6.872   1.020
   53    HB2  CYS   9           HB2      CYS   9  -5.660   7.344  -0.040
   54    HB3  CYS   9           HB3      CYS   9  -4.481   8.511   0.606
   55    H    TS9  10           HN1      TS9  10  -3.849   3.969   1.138
   56    HA   TS9  10           HA       TS9  10  -5.658   4.347   3.431
   57    HG3  TS9  10           HG3      TS9  10  -5.637   0.741   1.637
   58   HG21  TS9  10          HG21      TS9  10  -7.476   1.177   2.861
   59   HG22  TS9  10          HG22      TS9  10  -7.388   2.642   3.837
   60   HG23  TS9  10          HG23      TS9  10  -6.147   1.399   3.995
   61    HG1  TS9  10           HG1      TS9  10  -6.351   3.846   0.505
   62    HD2  TS9  10           HD2      TS9  10  -8.463   4.530   1.396
   63   HD11  TS9  10          HD11      TS9  10  -7.252   1.580  -0.069
   64   HD12  TS9  10          HD12      TS9  10  -8.359   2.919  -0.369
   65   HD13  TS9  10          HD13      TS9  10  -8.579   1.896   1.050
   66    HB   BB9  11           HB       BB9  11  -2.312   1.898   6.584
   67    H    THR  12           H        THR  12  -1.082   1.614   2.208
   68    HA   THR  12           HA       THR  12   1.485   0.862   3.388
   69    HB   THR  12           HB       THR  12   1.656  -1.085   1.759
   70   HG21  THR  12          HG21      THR  12   1.245  -1.337   4.209
   71   HG22  THR  12          HG22      THR  12   0.543  -2.626   3.231
   72   HG23  THR  12          HG23      THR  12  -0.485  -1.345   3.870
   73    HB   BB9  13           HB       BB9  13   1.815   3.827  -1.228
   74    HC   BB9  13           HC       BB9  13   4.182   2.791  -1.683
   75    HB2  MH6  14           HB2      MH6  14   7.033  -0.161  -1.028
   76    HB3  MH6  14           HB3      MH6  14   7.652   1.311  -1.762
   77    HB   BB9  15           HB       BB9  15   8.841   2.770   3.904
   78    H    DHA  16           H        DHA  16  10.494   0.466   0.402
   79    HB1  DHA  16           HB1      DHA  16  14.471  -0.018   1.642
   80    HB2  DHA  16           HB2      DHA  16  13.322   0.963   2.739
   81    HN1  NH2  17           HN1      NH2  17  14.036  -1.631  -1.303
   82    HN2  NH2  17           HN2      NH2  17  14.641  -0.953   0.143