*HEADER    ANTIBIOTIC                              27-AUG-10   2L2Z              
*TITLE     THIOSTREPTON, REDUCED AT N-CA BOND OF RESIDUE 14                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: THIOSTREPTON;                                              
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: ALANINAMIDE, BRYAMYCIN, GARGON, THIACTIN;                   
*COMPND   5 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 2L2Z    0                                                


# Intraresidue NOEs

assign (resid  0 and name HC3 ) (resid  0 and name HC8 ) 5.18 4.70 1.32
assign (resid  0 and name HC3 ) (resid  0 and name H14#) 2.81 0.79 0.79
assign (resid  0 and name HC5 ) (resid  0 and name H13 ) 1.92 0.37 0.37
assign (resid  0 and name HC5 ) (resid  0 and name H14#) 2.70 0.73 0.73
assign (resid  0 and name HC5 ) (resid  0 and name HC6 ) 2.12 0.67 0.67
assign (resid  0 and name HC5 ) (resid  0 and name HC71) 4.39 2.41 2.11
assign (resid  0 and name HC5 ) (resid  0 and name HC8 ) 4.52 3.06 1.98
assign (resid  0 and name HC6 ) (resid  0 and name HC71) 2.48 0.77 0.77
assign (resid  0 and name HC6 ) (resid  0 and name HC8 ) 4.00 2.00 2.00
assign (resid  0 and name HC6 ) (resid  0 and name H13 ) 4.18 2.19 2.19
assign (resid  0 and name HC8 ) (resid  0 and name HC71) 2.28 0.52 0.52
assign (resid  0 and name HC8 ) (resid  0 and name H13 ) 5.49 5.27 1.01
assign (resid  1 and name HA  ) (resid  1 and name HB  ) 2.56 0.66 0.66
assign (resid  1 and name HA  ) (resid  1 and name HG2#) 2.65 0.70 0.70
assign (resid  1 and name HB  ) (resid  1 and name HG13) 2.89 1.25 1.25
assign (resid  1 and name HB  ) (resid  1 and name HG2#) 2.38 0.85 0.85
assign (resid  2 and name H   ) (resid  2 and name HA  ) 2.25 0.51 0.51
assign (resid  2 and name H   ) (resid  2 and name HB# ) 2.68 0.72 0.72
assign (resid  2 and name HA  ) (resid  2 and name HB# ) 2.23 0.75 0.75
assign (resid  3 and name H   ) (resid  3 and name HB1 ) 3.30 1.36 1.36
assign (resid  3 and name H   ) (resid  3 and name HB2 ) 3.60 1.62 1.62
assign (resid  3 and name HB1 ) (resid  3 and name HB2 ) 1.52 0.23 0.68
assign (resid  4 and name H   ) (resid  4 and name HA  ) 2.73 0.75 0.75
assign (resid  4 and name H   ) (resid  4 and name HB# ) 2.82 0.79 0.79
assign (resid  4 and name HA  ) (resid  4 and name HB# ) 2.13 0.45 0.45
assign (resid  5 and name H   ) (resid  5 and name HB2 ) 3.95 1.95 1.95
assign (resid  7 and name H   ) (resid  7 and name HA  ) 2.40 0.72 0.72
assign (resid  7 and name H   ) (resid  7 and name HG2#) 2.65 0.70 0.70
assign (resid  7 and name HA  ) (resid  7 and name HB  ) 2.45 0.60 0.60
assign (resid  7 and name HA  ) (resid  7 and name HG2#) 3.25 1.05 1.05
assign (resid  8 and name H1  ) (resid  8 and name HB1 ) 3.82 1.82 1.82
assign (resid  8 and name H1  ) (resid  8 and name HG# ) 2.99 1.12 1.12
assign (resid  9 and name HA  ) (resid  9 and name HB2 ) 3.14 1.48 1.48
assign (resid  9 and name HA  ) (resid  9 and name HB3 ) 2.62 0.86 0.86
assign (resid  8 and name HB1 ) (resid  8 and name HG# ) 2.21 0.73 0.73
assign (resid  9 and name HB2 ) (resid  9 and name HB3 ) 1.76 0.39 0.44
assign (resid 10 and name H   ) (resid 10 and name HA  ) 2.59 1.01 1.01
assign (resid 10 and name H   ) (resid 10 and name HG1 ) 2.56 0.66 0.66
assign (resid 10 and name H   ) (resid 10 and name HG2#) 3.12 0.97 0.97
assign (resid 10 and name H   ) (resid 10 and name HD1#) 4.00 2.00 2.00
assign (resid 10 and name HA  ) (resid 10 and name HG1 ) 2.92 0.85 0.85
assign (resid 10 and name HA  ) (resid 10 and name HG2#) 2.54 0.65 0.65
assign (resid 10 and name HA  ) (resid 10 and name HD1#) 3.26 1.06 1.06
assign (resid 10 and name HG1 ) (resid 10 and name HD1#) 2.02 0.61 0.61
assign (resid 12 and name H   ) (resid 12 and name HA  ) 2.53 0.80 0.80
assign (resid 12 and name H   ) (resid 12 and name HB  ) 3.50 1.53 1.53
assign (resid 12 and name H   ) (resid 12 and name HG2#) 2.63 0.69 0.69
assign (resid 12 and name HA  ) (resid 12 and name HB  ) 2.41 0.58 0.58
assign (resid 12 and name HA  ) (resid 12 and name HG2#) 2.38 0.57 0.57
assign (resid 12 and name HB  ) (resid 12 and name HG2#) 2.11 0.67 0.67
assign (resid 13 and name HB  ) (resid 13 and name HC  ) 3.12 0.97 0.97
assign (resid 14 and name HA  ) (resid 14 and name HB3 ) 3.14 0.99 0.99
assign (resid 16 and name H   ) (resid 16 and name HB1 ) 3.44 1.48 1.48
assign (resid 16 and name H   ) (resid 16 and name HB2 ) 3.87 1.87 1.87
assign (resid 16 and name HB1 ) (resid 16 and name HB2 ) 1.96 0.38 0.38
assign (resid 17 and name H   ) (resid 17 and name HB1 ) 3.82 2.19 2.19
assign (resid 17 and name HB1 ) (resid 17 and name HB2 ) 2.09 0.44 0.44
assign (resid 18 and name HN1 ) (resid 18 and name HN2 ) 1.47 0.32 0.73


# Sequential NOEs

assign (resid  0 and name HC5 ) (resid  1 and name HA  ) 6.02 6.02 0.48
assign (resid  0 and name HC6 ) (resid  1 and name HA  ) 4.59 2.64 1.91
assign (resid  0 and name HC6 ) (resid  1 and name HB  ) 5.96 5.96 0.54
assign (resid  0 and name HC6 ) (resid  1 and name HG12) 5.12 4.58 1.38
assign (resid  0 and name HC6 ) (resid  1 and name HG2#) 4.04 2.04 2.04
assign (resid  0 and name HC71) (resid  1 and name HA  ) 2.21 0.49 0.49
assign (resid  0 and name HC71) (resid  1 and name HB  ) 4.55 3.11 1.95
assign (resid  0 and name HC71) (resid  1 and name HG2#) 2.93 0.86 0.86
assign (resid  0 and name HC8 ) (resid  1 and name HA  ) 2.08 0.43 0.43
assign (resid  0 and name HC8 ) (resid  1 and name HB  ) 4.72 2.79 1.78
assign (resid  0 and name HC8 ) (resid  1 and name HG13) 5.97 5.97 0.53
assign (resid  1 and name HA  ) (resid  2 and name H   ) 3.27 1.33 1.33
assign (resid  1 and name HA  ) (resid  2 and name HA  ) 4.15 2.16 2.16
assign (resid  1 and name HA  ) (resid  2 and name HB# ) 3.22 1.81 1.81
assign (resid  1 and name HB  ) (resid  2 and name H   ) 3.10 0.96 0.96
assign (resid  1 and name HG12) (resid  2 and name H   ) 3.44 1.48 1.48
assign (resid  1 and name HG13) (resid  2 and name H   ) 2.98 0.89 0.89
assign (resid  1 and name HG2#) (resid  2 and name H   ) 3.35 1.12 1.12
assign (resid  2 and name H   ) (resid  3 and name HB1 ) 3.31 1.65 1.65
assign (resid  2 and name HA  ) (resid  3 and name H   ) 2.01 0.40 0.40
assign (resid  2 and name HB# ) (resid  3 and name H   ) 2.52 0.63 0.63
assign (resid  2 and name HB# ) (resid  3 and name HB1 ) 3.74 1.75 1.75
assign (resid  2 and name HB# ) (resid  3 and name HB2 ) 4.58 3.14 1.92
assign (resid  3 and name H   ) (resid  4 and name H   ) 4.15 3.01 2.35
assign (resid  3 and name H   ) (resid  4 and name HA  ) 3.63 1.65 1.65
assign (resid  3 and name H   ) (resid  4 and name HB# ) 3.22 1.55 1.55
assign (resid  3 and name HB1 ) (resid  4 and name H   ) 3.81 1.45 1.45
assign (resid  3 and name HB1 ) (resid  4 and name HB# ) 3.27 1.61 1.61
assign (resid  3 and name HB2 ) (resid  4 and name H   ) 1.82 0.33 0.38
assign (resid  3 and name HB2 ) (resid  4 and name HA  ) 4.82 3.48 1.68
assign (resid  3 and name HB2 ) (resid  4 and name HB# ) 3.61 1.63 1.63
assign (resid  4 and name H   ) (resid  5 and name H   ) 4.17 2.60 2.33
assign (resid  4 and name HA  ) (resid  5 and name H   ) 2.14 0.46 0.46
assign (resid  4 and name HA  ) (resid  5 and name HB2 ) 5.19 4.04 1.31
assign (resid  4 and name HB# ) (resid  5 and name H   ) 3.71 1.72 1.72
assign (resid  4 and name HB# ) (resid  5 and name HB2 ) 4.15 2.15 2.15
assign (resid  5 and name HB2 ) (resid  6 and name HB  ) 3.10 1.20 1.20
assign (resid  6 and name HB  ) (resid  7 and name H   ) 3.80 2.17 2.17
assign (resid  6 and name HB  ) (resid  7 and name HA  ) 4.40 2.42 2.10
assign (resid  6 and name HB  ) (resid  7 and name HB  ) 4.88 4.17 1.62
assign (resid  7 and name H   ) (resid  8 and name H1  ) 3.94 2.33 2.33
assign (resid  7 and name H   ) (resid  8 and name HG# ) 3.47 1.50 1.50
assign (resid  7 and name HA  ) (resid  8 and name H1  ) 2.35 0.55 0.55
assign (resid  7 and name HA  ) (resid  8 and name HB1 ) 5.70 5.68 0.80
assign (resid  7 and name HA  ) (resid  8 and name HG# ) 3.26 1.07 1.07
assign (resid  7 and name HB  ) (resid  8 and name H1  ) 3.65 1.67 1.67
assign (resid  7 and name HG2#) (resid  8 and name H1  ) 2.79 0.78 0.78
assign (resid  8 and name H1  ) (resid  9 and name HA  ) 3.71 1.72 1.72
assign (resid  8 and name HB1 ) (resid  9 and name HA  ) 4.73 3.36 1.77
assign (resid  8 and name HB1 ) (resid  9 and name HB3 ) 4.83 3.50 1.67
assign (resid  9 and name HA  ) (resid 10 and name H   ) 3.07 0.95 0.95
assign (resid  9 and name HA  ) (resid 10 and name HA  ) 4.03 2.03 2.03
assign (resid  9 and name HA  ) (resid 10 and name HD1#) 3.35 1.97 1.97
assign (resid  9 and name HA  ) (resid 10 and name HG1 ) 3.46 1.20 1.20
assign (resid  9 and name HB2 ) (resid 10 and name H   ) 4.46 2.98 2.04
assign (resid  9 and name HB3 ) (resid 10 and name H   ) 4.24 2.70 2.26
assign (resid  9 and name HB3 ) (resid 10 and name HA  ) 4.66 3.25 1.84
assign (resid 10 and name HA  ) (resid 11 and name HB  ) 3.51 1.85 1.85
assign (resid 10 and name HG2#) (resid 11 and name HB  ) 2.91 1.27 1.27
assign (resid 11 and name HB  ) (resid 12 and name HA  ) 4.67 3.27 1.83
assign (resid 11 and name HB  ) (resid 12 and name HG2#) 3.40 1.74 1.74
assign (resid 14 and name HB2 ) (resid 15 and name HB  ) 5.22 4.77 1.28
assign (resid 15 and name HB  ) (resid 16 and name H   ) 4.76 3.97 1.74
assign (resid 15 and name HB  ) (resid 16 and name HB1 ) 4.73 3.92 1.77
assign (resid 16 and name H   ) (resid 17 and name H   ) 3.62 1.64 1.64
assign (resid 16 and name H   ) (resid 17 and name HB1 ) 4.73 3.92 1.77
assign (resid 16 and name HB1 ) (resid 17 and name H   ) 5.07 3.21 1.43
assign (resid 16 and name HB2 ) (resid 17 and name H   ) 2.18 0.47 0.47
assign (resid 17 and name HB1 ) (resid 18 and name HN1 ) 4.43 2.45 2.07
assign (resid 17 and name HB2 ) (resid 18 and name HN1 ) 3.45 1.19 1.19
assign (resid 17 and name HB2 ) (resid 18 and name HN2 ) 2.32 0.81 0.81
assign (resid  0 and name HC3 ) (resid 12 and name HG2#) 4.58 3.67 1.92
assign (resid  0 and name HC8 ) (resid 12 and name H   ) 4.35 2.84 2.15
assign (resid  5 and name H   ) (resid 14 and name HB3 ) 5.56 4.63 0.94
assign (resid  5 and name HB2 ) (resid 14 and name HB3 ) 2.48 0.62 0.62


# Medium and long range NOEs

assign (resid  0 and name HC3 ) (resid  2 and name HB# ) 4.87 4.15 1.63
assign (resid  0 and name HC3 ) (resid  3 and name H   ) 4.00 2.39 2.39
assign (resid  0 and name HC3 ) (resid  3 and name HB1 ) 3.31 1.09 1.09
assign (resid  0 and name HC3 ) (resid  4 and name H   ) 2.63 0.69 0.69
assign (resid  0 and name HC3 ) (resid  4 and name HA  ) 4.75 3.38 1.75
assign (resid  0 and name HC3 ) (resid  4 and name HB# ) 5.15 3.98 1.35
assign (resid  0 and name HC3 ) (resid  5 and name H   ) 4.33 2.81 2.17
assign (resid  0 and name HC3 ) (resid  6 and name HB  ) 3.04 0.92 0.92
assign (resid  0 and name HC3 ) (resid  7 and name HA  ) 3.34 1.68 1.68
assign (resid  0 and name HC3 ) (resid  7 and name HB  ) 3.30 1.09 1.09
assign (resid  0 and name HC3 ) (resid  7 and name HG2#) 4.01 2.01 2.01
assign (resid  0 and name HC5 ) (resid  2 and name H   ) 3.14 1.73 1.73
assign (resid  0 and name HC6 ) (resid  2 and name H   ) 4.99 3.73 1.51
assign (resid  0 and name HC71) (resid  2 and name H   ) 4.66 2.71 1.84
assign (resid  0 and name HC71) (resid 10 and name HD1#) 2.73 0.74 0.74
assign (resid  0 and name HC8 ) (resid  2 and name H   ) 3.21 1.03 1.03
assign (resid  0 and name HC8 ) (resid 10 and name HD1#) 2.71 0.73 0.73
assign (resid  0 and name HC8 ) (resid 10 and name HG1 ) 3.86 1.87 1.87
assign (resid  0 and name H13 ) (resid  6 and name HB  ) 4.13 2.13 2.13
assign (resid  0 and name H13 ) (resid  7 and name HA  ) 3.34 1.67 1.67
assign (resid  0 and name H14#) (resid  2 and name H   ) 3.41 1.74 1.74
assign (resid  0 and name H14#) (resid  3 and name HB1 ) 2.62 0.68 0.68
assign (resid  0 and name H14#) (resid  4 and name H   ) 4.71 3.89 1.79
assign (resid  0 and name H14#) (resid  6 and name HB  ) 4.17 2.17 2.17
assign (resid  1 and name HA  ) (resid 10 and name HD1#) 2.93 0.86 0.86
assign (resid  2 and name HA  ) (resid 12 and name HB  ) 4.56 2.60 1.94
assign (resid  2 and name HA  ) (resid 12 and name HG2#) 2.75 0.76 0.76
assign (resid  3 and name H   ) (resid 12 and name HB  ) 3.42 1.46 1.46
assign (resid  3 and name H   ) (resid 12 and name HG2#) 2.45 0.60 0.60
assign (resid  4 and name HA  ) (resid 12 and name HA  ) 4.70 3.31 1.80
assign (resid  4 and name HA  ) (resid 12 and name HB  ) 2.44 0.60 0.60
assign (resid  4 and name HA  ) (resid 12 and name HG2#) 3.67 1.69 1.69
assign (resid  4 and name HB# ) (resid 12 and name HB  ) 4.22 2.22 2.22
assign (resid  4 and name HB# ) (resid 15 and name HB  ) 4.92 4.23 1.58
assign (resid  5 and name H   ) (resid 12 and name HA  ) 4.35 2.83 2.15
assign (resid  5 and name H   ) (resid 12 and name HB  ) 2.61 0.68 0.68
assign (resid  5 and name H   ) (resid 12 and name HG2#) 4.57 3.13 1.93
assign (resid  7 and name H   ) (resid 13 and name HB  ) 2.73 0.74 0.74
assign (resid  7 and name H   ) (resid 13 and name HC  ) 4.51 3.05 1.99
assign (resid  7 and name HA  ) (resid 10 and name H   ) 3.31 1.92 1.92
assign (resid  7 and name HA  ) (resid 13 and name HB  ) 3.68 2.36 2.36
assign (resid  7 and name HB  ) (resid 12 and name H   ) 4.91 4.21 1.59
assign (resid  7 and name HB  ) (resid 13 and name HC  ) 4.62 3.19 1.88
assign (resid  7 and name HG2#) (resid  9 and name HA  ) 4.11 2.11 2.11
assign (resid  7 and name HG2#) (resid 10 and name H   ) 2.45 0.60 0.60
assign (resid  7 and name HG2#) (resid 10 and name HA  ) 5.09 3.88 1.41
assign (resid  7 and name HG2#) (resid 10 and name HG1 ) 3.46 1.20 1.20
assign (resid  7 and name HG2#) (resid 12 and name H   ) 2.65 0.70 0.70
assign (resid  7 and name HG2#) (resid 12 and name HA  ) 4.05 2.05 2.05
assign (resid  7 and name HG2#) (resid 12 and name HB  ) 4.48 3.01 2.02
assign (resid  7 and name HG2#) (resid 13 and name HB  ) 4.48 3.01 2.02
assign (resid  8 and name H1  ) (resid 10 and name H   ) 3.24 1.31 1.31
assign (resid  8 and name H1  ) (resid 10 and name HG1 ) 4.85 4.12 1.65
assign (resid  8 and name HG# ) (resid 13 and name HB  ) 3.55 1.89 1.89
assign (resid 10 and name H   ) (resid 12 and name H   ) 3.97 2.37 2.37
assign (resid 10 and name HG2#) (resid 12 and name H   ) 2.94 1.30 1.30
assign (resid 14 and name HB2 ) (resid 16 and name H   ) 5.14 4.62 1.36
assign (resid 14 and name HB3 ) (resid 16 and name H   ) 4.91 4.21 1.59


# Ambiguous NOEs

assign (resid  3 and name HB2 ) (resid  2 and name HA  ) 4.11 2.54 2.39
    or (resid  0 and name H13 ) (resid  2 and name HA  )
assign (resid  0 and name H14#) (resid  0 and name H13 ) 2.26 0.77 0.77
    or (resid  0 and name H14#) (resid  3 and name HB2 )
assign (resid  0 and name HC3 ) (resid  2 and name HA  ) 6.50 4.58 0.00
    or (resid  0 and name HC3 ) (resid 10 and name HG1 )
assign (resid  7 and name H   ) (resid  0 and name HC3 ) 3.65 1.99 1.99
    or (resid  0 and name HC5 ) (resid  0 and name HC3 )
assign (resid  7 and name H   ) (resid  7 and name HB  ) 2.80 0.78 0.78
    or (resid  0 and name HC5 ) (resid  7 and name HB  )
assign (resid  0 and name HC8 ) (resid  7 and name HG2#) 3.80 2.16 2.16
    or (resid  0 and name HC8 ) (resid  1 and name HG2#)
    or (resid  0 and name HC8 ) (resid  1 and name HD1#)
assign (resid  0 and name HC8 ) (resid  2 and name HA  ) 3.30 1.09 1.09
    or (resid  0 and name HC8 ) (resid 10 and name HG1 )
assign (resid 10 and name HG2#) (resid  0 and name HC8 ) 3.48 1.51 1.51
    or (resid  1 and name HG12) (resid  0 and name HC8 )
assign (resid 10 and name HG2#) (resid 10 and name HG1 ) 3.15 1.74 1.74
    or (resid  1 and name HG12) (resid  2 and name HA  )
assign (resid  7 and name HG2#) (resid  0 and name HC8 ) 3.23 1.05 1.05
    or (resid  1 and name HG2#) (resid  0 and name HC8 )
assign (resid  2 and name H   ) (resid  0 and name H13 ) 3.81 2.54 2.54
    or (resid  2 and name H   ) (resid  3 and name HB2 )
assign (resid 10 and name HG1 ) (resid 12 and name H   ) 3.40 2.02 2.02
    or (resid  2 and name HA  ) (resid 12 and name H   )
assign (resid 12 and name HA  ) (resid  4 and name HA  ) 4.49 2.52 2.01
    or (resid  3 and name HB1 ) (resid  4 and name HA  )
assign (resid  0 and name H13 ) (resid  0 and name HC3 ) 2.85 0.81 0.81
    or (resid  3 and name HB2 ) (resid  0 and name HC3 )
assign (resid  4 and name HB# ) (resid 14 and name HB2 ) 3.71 1.72 1.72
    or (resid  4 and name HB# ) (resid  5 and name HB3 )
assign (resid 14 and name HB2 ) (resid  4 and name HA  ) 5.05 3.83 1.45
    or (resid  5 and name HB3 ) (resid  4 and name HA  )
assign (resid 14 and name HB2 ) (resid  5 and name H   ) 3.16 1.00 1.00
    or (resid  5 and name HB3 ) (resid  5 and name H   )
assign (resid  6 and name HB  ) (resid  0 and name H13 ) 4.84 4.10 1.66
    or (resid  6 and name HB  ) (resid  3 and name HB2 )
assign (resid  0 and name H14#) (resid  0 and name HC6 ) 3.91 1.91 1.91
    or (resid 10 and name HD1#) (resid  0 and name HC6 )
assign (resid  0 and name H14#) (resid  2 and name H   ) 3.66 1.68 1.68
    or (resid 10 and name HD1#) (resid  2 and name H   )
assign (resid  2 and name HA  ) (resid  1 and name HA  ) 4.00 2.40 2.40
    or (resid 10 and name HG1 ) (resid  1 and name HA  )
assign (resid  1 and name HG12) (resid  0 and name HC71) 4.09 2.09 2.09
    or (resid 10 and name HG2#) (resid  0 and name HC71) 
assign (resid  1 and name HG12) (resid  1 and name HA  ) 3.72 1.73 1.73
    or (resid 10 and name HG2#) (resid  1 and name HA  )
assign (resid  3 and name HB1 ) (resid  2 and name HA  ) 4.50 3.04 2.00
    or (resid 12 and name HA  ) (resid  2 and name HA  )
assign (resid  5 and name HB3 ) (resid  5 and name HB2 ) 1.97 0.39 0.39
    or (resid 14 and name HB2 ) (resid  5 and name HB2 )
assign (resid  5 and name HB3 ) (resid 13 and name HC  ) 3.07 0.94 0.94
    or (resid 14 and name HB2 ) (resid 13 and name HC  )
assign (resid  5 and name HB3 ) (resid 14 and name HA  ) 3.14 0.98 0.98
    or (resid 14 and name HB2 ) (resid 14 and name HA  )
assign (resid 14 and name HB3 ) (resid 14 and name HB2 ) 1.87 0.35 0.35
    or (resid 14 and name HB3 ) (resid  5 and name HB3 )
assign (resid 16 and name H   ) (resid 16 and name HB2 ) 3.88 2.25 2.25
    or (resid 16 and name H   ) (resid 17 and name HB2 )

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HC3  QUA   0           HC3      QUA   0  -0.532  -2.619  -2.110
    2    HC8  QUA   0           HC8      QUA   0  -5.609  -1.897   0.497
    3    H16  QUA   0           H16      QUA   0  -5.299   0.056  -0.965
    4   HC71  QUA   0          HC71      QUA   0  -7.569  -2.575  -1.033
    5    H13  QUA   0           H13      QUA   0  -2.959  -3.265  -4.763
    6    H15  QUA   0           H15      QUA   0  -0.441  -3.975  -4.702
    7    HC5  QUA   0           HC5      QUA   0  -4.914  -3.345  -4.151
    8   H141  QUA   0          H141      QUA   0  -3.307  -5.376  -3.579
    9   H142  QUA   0          H142      QUA   0  -1.601  -5.410  -3.134
   10   H143  QUA   0          H143      QUA   0  -2.072  -5.539  -4.827
   11    HC6  QUA   0           HC6      QUA   0  -7.072  -3.540  -3.255
   12    H    ILE   1           H        ILE   1  -5.506  -4.537  -0.438
   13    HA   ILE   1           HA       ILE   1  -7.154  -3.154   1.236
   14    HB   ILE   1           HB       ILE   1  -8.330  -5.115   2.296
   15   HG12  ILE   1          HG12      ILE   1  -7.776  -6.415  -0.385
   16   HG13  ILE   1          HG13      ILE   1  -7.035  -6.890   1.138
   17   HG21  ILE   1          HG21      ILE   1 -10.255  -4.936   0.880
   18   HG22  ILE   1          HG22      ILE   1  -9.259  -4.454  -0.493
   19   HG23  ILE   1          HG23      ILE   1  -9.431  -3.377   0.894
   20   HD11  ILE   1          HD11      ILE   1  -9.921  -7.129   0.347
   21   HD12  ILE   1          HD12      ILE   1  -9.337  -7.385   1.991
   22   HD13  ILE   1          HD13      ILE   1  -8.775  -8.425   0.682
   23    H    ALA   2           H        ALA   2  -4.763  -5.389   0.422
   24    HA   ALA   2           HA       ALA   2  -3.298  -4.869   2.792
   25    HB1  ALA   2           HB1      ALA   2  -4.257  -7.696   2.364
   26    HB2  ALA   2           HB2      ALA   2  -4.726  -6.628   3.686
   27    HB3  ALA   2           HB3      ALA   2  -3.060  -7.191   3.556
   28    H    DHA   3           H        DHA   3  -1.248  -4.808   2.249
   29    HB1  DHA   3           HB1      DHA   3  -0.594  -6.843  -0.759
   30    HB2  DHA   3           HB2      DHA   3   1.013  -5.963  -1.065
   31    H    ALA   4           H        ALA   4   1.896  -4.465  -0.739
   32    HA   ALA   4           HA       ALA   4   2.629  -2.621   1.406
   33    HB1  ALA   4           HB1      ALA   4   4.648  -3.648   1.852
   34    HB2  ALA   4           HB2      ALA   4   4.660  -4.514   0.313
   35    HB3  ALA   4           HB3      ALA   4   3.562  -5.021   1.601
   36    H    SER   5           H        SER   5   3.084  -0.715   0.520
   37    HB2  SER   5           HB2      SER   5   5.206  -1.153  -2.499
   38    HB3  SER   5           HB3      SER   5   5.286   0.597  -2.694
   39    HB   BB9   6           HB       BB9   6   1.137  -1.330  -5.477
   40    H    THR   7           H        THR   7  -0.149   1.937  -2.606
   41    HA   THR   7           HA       THR   7  -2.563   2.002  -4.231
   42    HB   THR   7           HB       THR   7  -2.614   0.400  -2.073
   43    HG1  THR   7           HG1      THR   7  -4.603   1.997  -3.281
   44   HG21  THR   7          HG21      THR   7  -2.175   2.374  -0.550
   45   HG22  THR   7          HG22      THR   7  -3.596   1.409  -0.161
   46   HG23  THR   7          HG23      THR   7  -3.783   2.959  -0.980
   47    H    DBU   8           H1       DBU   8  -4.031   3.790  -3.391
   48    HB   DBU   8           HB1      DBU   8  -2.935   7.678  -3.643
   49    HG1  DBU   8           HG1      DBU   8  -1.344   7.099  -5.376
   50    HG2  DBU   8           HG2      DBU   8  -2.355   5.695  -5.715
   51    HG3  DBU   8           HG3      DBU   8  -1.031   5.567  -4.555
   52    HA   DCY   9           HA       DCY   9  -6.700   6.507  -0.757
   53    HB2  DCY   9           HB2      DCY   9  -5.719   8.351   0.305
   54    HB3  DCY   9           HB3      DCY   9  -4.209   7.459   0.625
   55    H    TS9  10           HN1      TS9  10  -4.952   3.989   0.604
   56    HA   TS9  10           HA       TS9  10  -6.619   4.201   3.022
   57    HG3  TS9  10           HG3      TS9  10  -4.764   1.700   1.369
   58   HG21  TS9  10          HG21      TS9  10  -6.857   1.810   4.163
   59   HG22  TS9  10          HG22      TS9  10  -7.670   0.728   3.034
   60   HG23  TS9  10          HG23      TS9  10  -8.267   2.372   3.266
   61    HG1  TS9  10           HG1      TS9  10  -6.590   2.615  -0.015
   62    HD2  TS9  10           HD2      TS9  10  -8.909   3.255   1.500
   63   HD11  TS9  10          HD11      TS9  10  -7.563   0.285   0.556
   64   HD12  TS9  10          HD12      TS9  10  -8.332   1.259  -0.697
   65   HD13  TS9  10          HD13      TS9  10  -9.040   1.179   0.916
   66    HB   BB9  11           HB       BB9  11  -2.523   3.848   6.064
   67    H    THR  12           H        THR  12  -1.937   1.469   2.238
   68    HA   THR  12           HA       THR  12   0.663   0.938   3.525
   69    HB   THR  12           HB       THR  12   0.738  -1.196   2.254
   70   HG21  THR  12          HG21      THR  12  -0.049  -1.203   4.558
   71   HG22  THR  12          HG22      THR  12  -0.978  -2.356   3.598
   72   HG23  THR  12          HG23      THR  12  -1.679  -0.794   4.024
   73    HB   BB9  13           HB       BB9  13   1.522   3.445  -1.278
   74    HC   BB9  13           HC       BB9  13   3.757   2.089  -1.560
   75    H    DSN  14           HN       DSN  14   4.480   2.373   0.661
   76    HA   DSN  14           H2       DSN  14   6.227   2.024  -0.850
   77    HB2  DSN  14           HB2      DSN  14   5.851  -0.898  -0.132
   78    HB3  DSN  14           HB3      DSN  14   7.070  -0.235  -1.222
   79    HB   BB9  15           HB       BB9  15   7.777   2.092   4.387
   80    H    DHA  16           H        DHA  16  10.116   0.257   1.002
   81    HB1  DHA  16           HB1      DHA  16  12.452   0.549   3.863
   82    HB2  DHA  16           HB2      DHA  16  13.832  -0.240   2.884
   83    H    DHA  17           HN       DHA  17  14.279  -0.968   1.383
   84    HB1  DHA  17           HB1      DHA  17  12.791  -1.493  -1.967
   85    HB2  DHA  17           HB2      DHA  17  14.363  -2.277  -2.599
   86    HN1  NH2  18           HT1      DHA  18  17.352  -2.951  -1.162
   87    HN2  NH2  18           HT2      DHA  18  16.020  -2.776  -2.217
  Start of MODEL    2
    1    HC3  QUA   0           HC3      QUA   0  -0.569  -2.645  -2.099
    2    HC8  QUA   0           HC8      QUA   0  -5.625  -1.945   0.556
    3    H16  QUA   0           H16      QUA   0  -5.816   0.036  -0.297
    4   HC71  QUA   0          HC71      QUA   0  -7.594  -2.660  -0.940
    5    H13  QUA   0           H13      QUA   0  -3.016  -3.306  -4.727
    6    H15  QUA   0           H15      QUA   0  -0.327  -3.701  -3.916
    7    HC5  QUA   0           HC5      QUA   0  -4.972  -3.391  -4.098
    8   H141  QUA   0          H141      QUA   0  -1.675  -5.442  -3.072
    9   H142  QUA   0          H142      QUA   0  -2.098  -5.583  -4.779
   10   H143  QUA   0          H143      QUA   0  -3.367  -5.414  -3.567
   11    HC6  QUA   0           HC6      QUA   0  -7.118  -3.604  -3.173
   12    H    ILE   1           H        ILE   1  -5.487  -4.588  -0.381
   13    HA   ILE   1           HA       ILE   1  -7.137  -3.244   1.324
   14    HB   ILE   1           HB       ILE   1  -8.229  -5.279   2.388
   15   HG12  ILE   1          HG12      ILE   1  -7.817  -6.436  -0.382
   16   HG13  ILE   1          HG13      ILE   1  -6.950  -6.960   1.057
   17   HG21  ILE   1          HG21      ILE   1  -9.417  -3.490   1.138
   18   HG22  ILE   1          HG22      ILE   1 -10.218  -5.060   1.060
   19   HG23  ILE   1          HG23      ILE   1  -9.286  -4.476  -0.319
   20   HD11  ILE   1          HD11      ILE   1  -9.147  -7.580   2.058
   21   HD12  ILE   1          HD12      ILE   1  -8.692  -8.516   0.635
   22   HD13  ILE   1          HD13      ILE   1  -9.890  -7.230   0.499
   23    H    ALA   2           H        ALA   2  -4.729  -5.458   0.474
   24    HA   ALA   2           HA       ALA   2  -3.246  -4.928   2.832
   25    HB1  ALA   2           HB1      ALA   2  -4.657  -6.710   3.719
   26    HB2  ALA   2           HB2      ALA   2  -2.978  -7.238   3.598
   27    HB3  ALA   2           HB3      ALA   2  -4.159  -7.769   2.400
   28    H    DHA   3           H        DHA   3  -1.207  -4.836   2.273
   29    HB1  DHA   3           HB1      DHA   3  -0.544  -6.857  -0.744
   30    HB2  DHA   3           HB2      DHA   3   1.049  -5.954  -1.058
   31    H    ALA   4           H        ALA   4   1.905  -4.442  -0.738
   32    HA   ALA   4           HA       ALA   4   2.639  -2.599   1.408
   33    HB1  ALA   4           HB1      ALA   4   3.598  -4.966   1.639
   34    HB2  ALA   4           HB2      ALA   4   4.700  -3.591   1.804
   35    HB3  ALA   4           HB3      ALA   4   4.652  -4.511   0.298
   36    H    SER   5           H        SER   5   3.016  -0.691   0.501
   37    HB2  SER   5           HB2      SER   5   5.176  -1.108  -2.498
   38    HB3  SER   5           HB3      SER   5   5.229   0.641  -2.709
   39    HB   BB9   6           HB       BB9   6   1.114  -1.383  -5.479
   40    H    THR   7           H        THR   7  -0.113   2.004  -2.731
   41    HA   THR   7           HA       THR   7  -2.459   2.187  -4.424
   42    HB   THR   7           HB       THR   7  -2.733   0.436  -2.475
   43    HG1  THR   7           HG1      THR   7  -4.805   0.657  -2.951
   44   HG21  THR   7          HG21      THR   7  -3.559   1.270  -0.421
   45   HG22  THR   7          HG22      THR   7  -3.612   2.925  -1.022
   46   HG23  THR   7          HG23      THR   7  -2.061   2.142  -0.730
   47    H    DBU   8           H1       DBU   8  -3.948   3.947  -3.452
   48    HB   DBU   8           HB1      DBU   8  -2.754   7.817  -3.535
   49    HG1  DBU   8           HG1      DBU   8  -2.190   5.861  -5.660
   50    HG2  DBU   8           HG2      DBU   8  -0.859   5.749  -4.509
   51    HG3  DBU   8           HG3      DBU   8  -1.202   7.282  -5.314
   52    HA   DCY   9           HA       DCY   9  -6.566   6.620  -0.725
   53    HB2  DCY   9           HB2      DCY   9  -5.564   8.422   0.390
   54    HB3  DCY   9           HB3      DCY   9  -4.063   7.501   0.682
   55    H    TS9  10           HN1      TS9  10  -4.898   4.029   0.585
   56    HA   TS9  10           HA       TS9  10  -6.624   4.211   2.964
   57    HG3  TS9  10           HG3      TS9  10  -5.776   0.606   1.267
   58   HG21  TS9  10          HG21      TS9  10  -6.936   1.795   4.031
   59   HG22  TS9  10          HG22      TS9  10  -7.730   0.757   2.848
   60   HG23  TS9  10          HG23      TS9  10  -8.308   2.404   3.106
   61    HG1  TS9  10           HG1      TS9  10  -6.523   2.694  -0.116
   62    HD2  TS9  10           HD2      TS9  10  -8.623   3.760   0.049
   63   HD11  TS9  10          HD11      TS9  10  -9.066   1.355   0.674
   64   HD12  TS9  10          HD12      TS9  10  -7.615   0.385   0.434
   65   HD13  TS9  10          HD13      TS9  10  -8.241   1.376  -0.884
   66    HB   BB9  11           HB       BB9  11  -2.638   3.703   6.128
   67    H    THR  12           H        THR  12  -1.972   1.429   2.250
   68    HA   THR  12           HA       THR  12   0.632   0.913   3.538
   69    HB   THR  12           HB       THR  12   0.732  -1.217   2.255
   70   HG21  THR  12          HG21      THR  12  -0.931  -2.419   3.617
   71   HG22  THR  12          HG22      THR  12  -1.681  -0.881   4.045
   72   HG23  THR  12          HG23      THR  12  -0.037  -1.237   4.573
   73    HB   BB9  13           HB       BB9  13   1.408   3.443  -1.267
   74    HC   BB9  13           HC       BB9  13   3.648   2.119  -1.586
   75    H    DSN  14           HN       DSN  14   4.399   2.442   0.619
   76    HA   DSN  14           H2       DSN  14   6.148   2.096  -0.888
   77    HB2  DSN  14           HB2      DSN  14   5.809  -0.820  -0.131
   78    HB3  DSN  14           HB3      DSN  14   7.022  -0.157  -1.229
   79    HB   BB9  15           HB       BB9  15   7.661   1.766   4.436
   80    H    DHA  16           H        DHA  16  10.180   1.809   0.706
   81    HB1  DHA  16           HB1      DHA  16  12.548   1.996   3.547
   82    HB2  DHA  16           HB2      DHA  16  14.007   2.142   2.392
   83    H    DHA  17           HN       DHA  17  14.516   2.196   0.734
   84    HB1  DHA  17           HB1      DHA  17  12.954   2.291  -2.624
   85    HB2  DHA  17           HB2      DHA  17  14.623   2.404  -3.454
   86    HN1  NH2  18           HT1      DHA  18  17.794   2.464  -2.271
   87    HN2  NH2  18           HT2      DHA  18  16.383   2.461  -3.230
  Start of MODEL    3
    1    HC3  QUA   0           HC3      QUA   0  -0.537  -2.568  -2.111
    2    HC8  QUA   0           HC8      QUA   0  -5.604  -1.774   0.499
    3    H16  QUA   0           H16      QUA   0  -5.447   0.239  -0.578
    4   HC71  QUA   0          HC71      QUA   0  -7.573  -2.422  -1.026
    5    H13  QUA   0           H13      QUA   0  -2.976  -3.139  -4.771
    6    H15  QUA   0           H15      QUA   0  -0.353  -3.843  -4.303
    7    HC5  QUA   0           HC5      QUA   0  -4.935  -3.180  -4.165
    8   H141  QUA   0          H141      QUA   0  -2.155  -5.431  -4.858
    9   H142  QUA   0          H142      QUA   0  -3.361  -5.250  -3.584
   10   H143  QUA   0          H143      QUA   0  -1.648  -5.325  -3.172
   11    HC6  QUA   0           HC6      QUA   0  -7.097  -3.351  -3.266
   12    H    ILE   1           H        ILE   1  -5.519  -4.407  -0.469
   13    HA   ILE   1           HA       ILE   1  -7.190  -3.047   1.220
   14    HB   ILE   1           HB       ILE   1  -8.288  -5.063   2.279
   15   HG12  ILE   1          HG12      ILE   1  -7.773  -6.302  -0.437
   16   HG13  ILE   1          HG13      ILE   1  -6.935  -6.759   1.041
   17   HG21  ILE   1          HG21      ILE   1  -9.269  -4.365  -0.485
   18   HG22  ILE   1          HG22      ILE   1  -9.469  -3.340   0.936
   19   HG23  ILE   1          HG23      ILE   1 -10.237  -4.926   0.880
   20   HD11  ILE   1          HD11      ILE   1  -9.147  -7.387   2.005
   21   HD12  ILE   1          HD12      ILE   1  -8.635  -8.363   0.629
   22   HD13  ILE   1          HD13      ILE   1  -9.853  -7.106   0.413
   23    H    ALA   2           H        ALA   2  -4.836  -5.400   0.433
   24    HA   ALA   2           HA       ALA   2  -3.338  -4.801   2.782
   25    HB1  ALA   2           HB1      ALA   2  -4.790  -6.569   3.655
   26    HB2  ALA   2           HB2      ALA   2  -3.105  -7.090   3.591
   27    HB3  ALA   2           HB3      ALA   2  -4.247  -7.645   2.367
   28    H    DHA   3           H        DHA   3  -1.278  -4.767   2.266
   29    HB1  DHA   3           HB1      DHA   3  -0.636  -6.777  -0.761
   30    HB2  DHA   3           HB2      DHA   3   0.984  -5.915  -1.051
   31    H    ALA   4           H        ALA   4   1.873  -4.426  -0.713
   32    HA   ALA   4           HA       ALA   4   2.636  -2.611   1.444
   33    HB1  ALA   4           HB1      ALA   4   4.641  -3.672   1.895
   34    HB2  ALA   4           HB2      ALA   4   4.629  -4.554   0.366
   35    HB3  ALA   4           HB3      ALA   4   3.522  -5.022   1.662
   36    H    SER   5           H        SER   5   3.069  -0.711   0.529
   37    HB2  SER   5           HB2      SER   5   5.226  -1.187  -2.465
   38    HB3  SER   5           HB3      SER   5   5.302   0.559  -2.689
   39    HB   BB9   6           HB       BB9   6   1.181  -1.420  -5.468
   40    H    THR   7           H        THR   7  -0.112   1.935  -2.700
   41    HA   THR   7           HA       THR   7  -2.516   1.959  -4.329
   42    HB   THR   7           HB       THR   7  -2.617   0.315  -2.248
   43    HG1  THR   7           HG1      THR   7  -4.866   1.978  -2.550
   44   HG21  THR   7          HG21      THR   7  -3.677   2.837  -0.983
   45   HG22  THR   7          HG22      THR   7  -2.061   2.214  -0.656
   46   HG23  THR   7          HG23      THR   7  -3.475   1.245  -0.252
   47    H    DBU   8           H1       DBU   8  -4.052   3.686  -3.380
   48    HB   DBU   8           HB1      DBU   8  -3.062   7.605  -3.688
   49    HG1  DBU   8           HG1      DBU   8  -1.503   7.066  -5.458
   50    HG2  DBU   8           HG2      DBU   8  -2.451   5.607  -5.745
   51    HG3  DBU   8           HG3      DBU   8  -1.098   5.568  -4.614
   52    HA   DCY   9           HA       DCY   9  -6.755   6.352  -0.746
   53    HB2  DCY   9           HB2      DCY   9  -5.818   8.239   0.277
   54    HB3  DCY   9           HB3      DCY   9  -4.275   7.398   0.586
   55    H    TS9  10           HN1      TS9  10  -4.994   3.864   0.596
   56    HA   TS9  10           HA       TS9  10  -6.634   4.087   3.030
   57    HG3  TS9  10           HG3      TS9  10  -4.866   1.540   1.184
   58   HG21  TS9  10          HG21      TS9  10  -6.755   1.681   4.204
   59   HG22  TS9  10          HG22      TS9  10  -7.570   0.573   3.102
   60   HG23  TS9  10          HG23      TS9  10  -8.210   2.198   3.353
   61    HG1  TS9  10           HG1      TS9  10  -6.647   2.473   0.017
   62    HD2  TS9  10           HD2      TS9  10  -8.989   3.259   0.547
   63   HD11  TS9  10          HD11      TS9  10  -8.437   1.127  -0.580
   64   HD12  TS9  10          HD12      TS9  10  -9.050   1.036   1.071
   65   HD13  TS9  10          HD13      TS9  10  -7.593   0.150   0.622
   66    HB   BB9  11           HB       BB9  11  -2.522   3.845   6.062
   67    H    THR  12           H        THR  12  -1.914   1.458   2.248
   68    HA   THR  12           HA       THR  12   0.692   0.944   3.531
   69    HB   THR  12           HB       THR  12   0.767  -1.194   2.259
   70   HG21  THR  12          HG21      THR  12   0.003  -1.208   4.571
   71   HG22  THR  12          HG22      THR  12  -0.936  -2.359   3.620
   72   HG23  THR  12          HG23      THR  12  -1.633  -0.799   4.055
   73    HB   BB9  13           HB       BB9  13   1.521   3.431  -1.289
   74    HC   BB9  13           HC       BB9  13   3.746   2.067  -1.590
   75    H    DSN  14           HN       DSN  14   4.487   2.402   0.616
   76    HA   DSN  14           H2       DSN  14   6.235   2.017  -0.885
   77    HB2  DSN  14           HB2      DSN  14   5.850  -0.885  -0.094
   78    HB3  DSN  14           HB3      DSN  14   7.079  -0.254  -1.194
   79    HB   BB9  15           HB       BB9  15   7.708   1.901   4.434
   80    H    DHA  16           H        DHA  16  10.285   1.188   0.806
   81    HB1  DHA  16           HB1      DHA  16  12.596   1.763   3.642
   82    HB2  DHA  16           HB2      DHA  16  14.087   1.465   2.559
   83    H    DHA  17           HN       DHA  17  14.636   1.077   0.964
   84    HB1  DHA  17           HB1      DHA  17  13.169   0.277  -2.342
   85    HB2  DHA  17           HB2      DHA  17  14.862   0.072  -3.102
   86    HN1  NH2  18           HT1      DHA  18  18.001   0.355  -1.861
   87    HN2  NH2  18           HT2      DHA  18  16.618   0.126  -2.834
  Start of MODEL    4
    1    HC3  QUA   0           HC3      QUA   0  -0.588  -2.568  -2.115
    2    HC8  QUA   0           HC8      QUA   0  -5.630  -1.986   0.592
    3    H16  QUA   0           H16      QUA   0  -5.360  -0.002  -0.864
    4   HC71  QUA   0          HC71      QUA   0  -7.607  -2.649  -0.923
    5    H13  QUA   0           H13      QUA   0  -3.038  -3.167  -4.748
    6    H15  QUA   0           H15      QUA   0  -0.775  -3.626  -5.231
    7    HC5  QUA   0           HC5      QUA   0  -4.994  -3.314  -4.101
    8   H141  QUA   0          H141      QUA   0  -1.689  -5.370  -3.189
    9   H142  QUA   0          H142      QUA   0  -2.178  -5.449  -4.882
   10   H143  QUA   0          H143      QUA   0  -3.399  -5.306  -3.617
   11    HC6  QUA   0           HC6      QUA   0  -7.135  -3.560  -3.174
   12    H    ILE   1           H        ILE   1  -5.515  -4.604  -0.405
   13    HA   ILE   1           HA       ILE   1  -7.216  -3.286   1.306
   14    HB   ILE   1           HB       ILE   1  -8.171  -5.381   2.391
   15   HG12  ILE   1          HG12      ILE   1  -7.802  -6.536  -0.382
   16   HG13  ILE   1          HG13      ILE   1  -6.776  -6.950   0.986
   17   HG21  ILE   1          HG21      ILE   1 -10.178  -5.308   1.047
   18   HG22  ILE   1          HG22      ILE   1  -9.283  -4.610  -0.302
   19   HG23  ILE   1          HG23      ILE   1  -9.498  -3.686   1.184
   20   HD11  ILE   1          HD11      ILE   1  -8.784  -7.773   2.176
   21   HD12  ILE   1          HD12      ILE   1  -8.426  -8.656   0.692
   22   HD13  ILE   1          HD13      ILE   1  -9.728  -7.465   0.718
   23    H    ALA   2           H        ALA   2  -4.769  -5.534   0.494
   24    HA   ALA   2           HA       ALA   2  -3.248  -4.847   2.797
   25    HB1  ALA   2           HB1      ALA   2  -4.603  -6.616   3.779
   26    HB2  ALA   2           HB2      ALA   2  -2.921  -7.130   3.637
   27    HB3  ALA   2           HB3      ALA   2  -4.122  -7.715   2.486
   28    H    DHA   3           H        DHA   3  -1.201  -4.781   2.242
   29    HB1  DHA   3           HB1      DHA   3  -0.604  -6.780  -0.806
   30    HB2  DHA   3           HB2      DHA   3   1.002  -5.900  -1.126
   31    H    ALA   4           H        ALA   4   1.888  -4.393  -0.790
   32    HA   ALA   4           HA       ALA   4   2.701  -2.639   1.401
   33    HB1  ALA   4           HB1      ALA   4   4.637  -4.583   0.209
   34    HB2  ALA   4           HB2      ALA   4   3.594  -5.034   1.559
   35    HB3  ALA   4           HB3      ALA   4   4.744  -3.700   1.736
   36    H    SER   5           H        SER   5   3.045  -0.712   0.506
   37    HB2  SER   5           HB2      SER   5   5.224  -1.076  -2.486
   38    HB3  SER   5           HB3      SER   5   5.257   0.676  -2.679
   39    HB   BB9   6           HB       BB9   6   1.173  -1.384  -5.484
   40    H    THR   7           H        THR   7  -0.128   1.940  -2.694
   41    HA   THR   7           HA       THR   7  -2.462   2.103  -4.408
   42    HB   THR   7           HB       THR   7  -2.674   0.410  -2.333
   43    HG1  THR   7           HG1      THR   7  -4.381   0.540  -3.668
   44   HG21  THR   7          HG21      THR   7  -3.836   2.942  -1.178
   45   HG22  THR   7          HG22      THR   7  -2.263   2.309  -0.702
   46   HG23  THR   7          HG23      THR   7  -3.714   1.353  -0.424
   47    H    DBU   8           H1       DBU   8  -3.959   3.873  -3.451
   48    HB   DBU   8           HB1      DBU   8  -2.775   7.741  -3.609
   49    HG1  DBU   8           HG1      DBU   8  -1.218   7.173  -5.373
   50    HG2  DBU   8           HG2      DBU   8  -2.246   5.785  -5.725
   51    HG3  DBU   8           HG3      DBU   8  -0.913   5.625  -4.579
   52    HA   DCY   9           HA       DCY   9  -6.547   6.563  -0.722
   53    HB2  DCY   9           HB2      DCY   9  -5.552   8.407   0.330
   54    HB3  DCY   9           HB3      DCY   9  -4.035   7.514   0.623
   55    H    TS9  10           HN1      TS9  10  -5.012   3.938   0.524
   56    HA   TS9  10           HA       TS9  10  -6.643   4.211   2.954
   57    HG3  TS9  10           HG3      TS9  10  -5.757   0.462   2.243
   58   HG21  TS9  10          HG21      TS9  10  -6.946   1.817   4.076
   59   HG22  TS9  10          HG22      TS9  10  -7.756   0.755   2.926
   60   HG23  TS9  10          HG23      TS9  10  -8.332   2.406   3.159
   61    HG1  TS9  10           HG1      TS9  10  -6.593   2.609  -0.100
   62    HD2  TS9  10           HD2      TS9  10  -8.945   3.402   1.246
   63   HD11  TS9  10          HD11      TS9  10  -7.722   0.361   0.447
   64   HD12  TS9  10          HD12      TS9  10  -8.458   1.399  -0.774
   65   HD13  TS9  10          HD13      TS9  10  -9.132   1.340   0.853
   66    HB   BB9  11           HB       BB9  11  -2.644   3.728   6.106
   67    H    THR  12           H        THR  12  -1.982   1.425   2.244
   68    HA   THR  12           HA       THR  12   0.625   0.923   3.534
   69    HB   THR  12           HB       THR  12   0.724  -1.221   2.271
   70   HG21  THR  12          HG21      THR  12  -1.678  -0.873   4.072
   71   HG22  THR  12          HG22      THR  12  -0.029  -1.223   4.592
   72   HG23  THR  12          HG23      THR  12  -0.929  -2.414   3.652
   73    HB   BB9  13           HB       BB9  13   1.363   3.364  -1.330
   74    HC   BB9  13           HC       BB9  13   3.672   2.123  -1.554
   75    H    DSN  14           HN       DSN  14   4.371   2.420   0.674
   76    HA   DSN  14           H2       DSN  14   6.139   2.126  -0.824
   77    HB2  DSN  14           HB2      DSN  14   5.841  -0.806  -0.114
   78    HB3  DSN  14           HB3      DSN  14   7.050  -0.107  -1.193
   79    HB   BB9  15           HB       BB9  15   7.612   2.024   4.470
   80    H    DHA  16           H        DHA  16  10.148   0.998   0.892
   81    HB1  DHA  16           HB1      DHA  16  12.492   1.401   3.732
   82    HB2  DHA  16           HB2      DHA  16  13.953   0.966   2.655
   83    H    DHA  17           HN       DHA  17  14.467   0.471   1.075
   84    HB1  DHA  17           HB1      DHA  17  12.979   0.098  -2.294
   85    HB2  DHA  17           HB2      DHA  17  14.632  -0.364  -3.030
   86    HN1  NH2  18           HT1      DHA  17  17.725  -0.740  -1.715
   87    HN2  NH2  18           HT2      DHA  17  16.354  -0.648  -2.728
  Start of MODEL    5
    1    HC3  QUA   0           HC3      QUA   0  -0.569  -2.615  -2.122
    2    HC8  QUA   0           HC8      QUA   0  -5.619  -1.949   0.549
    3    H16  QUA   0           H16      QUA   0  -6.071  -0.553  -1.889
    4   HC71  QUA   0          HC71      QUA   0  -7.592  -2.643  -0.954
    5    H13  QUA   0           H13      QUA   0  -3.017  -3.247  -4.753
    6    H15  QUA   0           H15      QUA   0  -0.837  -3.547  -5.333
    7    HC5  QUA   0           HC5      QUA   0  -4.971  -3.352  -4.118
    8   H141  QUA   0          H141      QUA   0  -1.666  -5.417  -3.151
    9   H142  QUA   0          H142      QUA   0  -2.155  -5.529  -4.843
   10   H143  QUA   0          H143      QUA   0  -3.375  -5.365  -3.580
   11    HC6  QUA   0           HC6      QUA   0  -7.116  -3.575  -3.194
   12    H    ILE   1           H        ILE   1  -5.488  -4.577  -0.399
   13    HA   ILE   1           HA       ILE   1  -7.212  -3.254   1.282
   14    HB   ILE   1           HB       ILE   1  -8.217  -5.293   2.370
   15   HG12  ILE   1          HG12      ILE   1  -7.624  -6.583  -0.305
   16   HG13  ILE   1          HG13      ILE   1  -6.758  -6.945   1.184
   17   HG21  ILE   1          HG21      ILE   1 -10.154  -5.311   0.940
   18   HG22  ILE   1          HG22      ILE   1  -9.202  -4.716  -0.420
   19   HG23  ILE   1          HG23      ILE   1  -9.484  -3.680   0.978
   20   HD11  ILE   1          HD11      ILE   1  -8.366  -8.656   0.820
   21   HD12  ILE   1          HD12      ILE   1  -9.655  -7.475   0.585
   22   HD13  ILE   1          HD13      ILE   1  -8.920  -7.675   2.177
   23    H    ALA   2           H        ALA   2  -4.757  -5.495   0.507
   24    HA   ALA   2           HA       ALA   2  -3.256  -4.824   2.826
   25    HB1  ALA   2           HB1      ALA   2  -4.649  -6.595   3.775
   26    HB2  ALA   2           HB2      ALA   2  -2.961  -7.095   3.681
   27    HB3  ALA   2           HB3      ALA   2  -4.125  -7.692   2.497
   28    H    DHA   3           H        DHA   3  -1.193  -4.797   2.301
   29    HB1  DHA   3           HB1      DHA   3  -0.579  -6.812  -0.730
   30    HB2  DHA   3           HB2      DHA   3   1.025  -5.931  -1.050
   31    H    ALA   4           H        ALA   4   1.895  -4.420  -0.736
   32    HA   ALA   4           HA       ALA   4   2.684  -2.613   1.419
   33    HB1  ALA   4           HB1      ALA   4   3.603  -5.002   1.617
   34    HB2  ALA   4           HB2      ALA   4   4.727  -3.646   1.794
   35    HB3  ALA   4           HB3      ALA   4   4.658  -4.546   0.276
   36    H    SER   5           H        SER   5   3.054  -0.703   0.505
   37    HB2  SER   5           HB2      SER   5   5.171  -1.120  -2.532
   38    HB3  SER   5           HB3      SER   5   5.228   0.630  -2.729
   39    HB   BB9   6           HB       BB9   6   1.074  -1.404  -5.448
   40    H    THR   7           H        THR   7  -0.128   1.980  -2.684
   41    HA   THR   7           HA       THR   7  -2.502   2.137  -4.344
   42    HB   THR   7           HB       THR   7  -2.696   0.462  -2.273
   43    HG1  THR   7           HG1      THR   7  -4.947   0.857  -2.408
   44   HG21  THR   7          HG21      THR   7  -3.717   3.021  -1.047
   45   HG22  THR   7          HG22      THR   7  -2.150   2.322  -0.647
   46   HG23  THR   7          HG23      THR   7  -3.625   1.420  -0.313
   47    H    DBU   8           H1       DBU   8  -3.952   3.935  -3.434
   48    HB   DBU   8           HB1      DBU   8  -2.754   7.801  -3.527
   49    HG1  DBU   8           HG1      DBU   8  -0.874   5.708  -4.498
   50    HG2  DBU   8           HG2      DBU   8  -1.184   7.257  -5.287
   51    HG3  DBU   8           HG3      DBU   8  -2.196   5.861  -5.657
   52    HA   DCY   9           HA       DCY   9  -6.571   6.596  -0.712
   53    HB2  DCY   9           HB2      DCY   9  -5.576   8.406   0.396
   54    HB3  DCY   9           HB3      DCY   9  -4.073   7.492   0.696
   55    H    TS9  10           HN1      TS9  10  -4.975   3.972   0.543
   56    HA   TS9  10           HA       TS9  10  -6.660   4.172   2.945
   57    HG3  TS9  10           HG3      TS9  10  -4.872   1.629   1.154
   58   HG21  TS9  10          HG21      TS9  10  -6.972   1.760   4.016
   59   HG22  TS9  10          HG22      TS9  10  -7.760   0.716   2.836
   60   HG23  TS9  10          HG23      TS9  10  -8.344   2.360   3.089
   61    HG1  TS9  10           HG1      TS9  10  -6.560   2.634  -0.139
   62    HD2  TS9  10           HD2      TS9  10  -8.076   4.136   0.008
   63   HD11  TS9  10          HD11      TS9  10  -7.679   0.355   0.396
   64   HD12  TS9  10          HD12      TS9  10  -8.349   1.377  -0.877
   65   HD13  TS9  10          HD13      TS9  10  -9.111   1.334   0.713
   66    HB   BB9  11           HB       BB9  11  -2.677   3.676   6.112
   67    H    THR  12           H        THR  12  -1.956   1.460   2.206
   68    HA   THR  12           HA       THR  12   0.630   0.931   3.526
   69    HB   THR  12           HB       THR  12   0.746  -1.194   2.228
   70   HG21  THR  12          HG21      THR  12  -1.647  -0.858   4.044
   71   HG22  THR  12          HG22      THR  12   0.000  -1.249   4.542
   72   HG23  THR  12          HG23      THR  12  -0.930  -2.402   3.585
   73    HB   BB9  13           HB       BB9  13   1.476   3.468  -1.259
   74    HC   BB9  13           HC       BB9  13   3.692   2.102  -1.589
   75    H    DSN  14           HN       DSN  14   4.443   2.407   0.623
   76    HA   DSN  14           H2       DSN  14   6.180   2.067  -0.902
   77    HB2  DSN  14           HB2      DSN  14   5.834  -0.854  -0.172
   78    HB3  DSN  14           HB3      DSN  14   7.035  -0.185  -1.278
   79    HB   BB9  15           HB       BB9  15   7.830   2.164   4.297
   80    H    DHA  16           H        DHA  16  10.038   0.221   0.888
   81    HB1  DHA  16           HB1      DHA  16  12.455   0.402   3.691
   82    HB2  DHA  16           HB2      DHA  16  13.773  -0.445   2.675
   83    H    DHA  17           HN       DHA  17  14.154  -1.176   1.140
   84    HB1  DHA  17           HB1      DHA  17  12.493  -1.718  -2.126
   85    HB2  DHA  17           HB2      DHA  17  14.013  -2.551  -2.820
   86    HN1  NH2  18           HT1      NH2  18  17.055  -3.263  -1.523
   87    HN2  NH2  18           HT2      NH2  18  15.675  -3.079  -2.513
  Start of MODEL    6
    1    HC3  QUA   0           HC3      QUA   0  -0.575  -2.602  -2.117
    2    HC8  QUA   0           HC8      QUA   0  -5.630  -2.022   0.566
    3    H16  QUA   0           H16      QUA   0  -7.004  -0.743  -1.206
    4   HC71  QUA   0          HC71      QUA   0  -7.597  -2.710  -0.950
    5    H13  QUA   0           H13      QUA   0  -3.022  -3.260  -4.748
    6    H15  QUA   0           H15      QUA   0  -0.344  -3.807  -4.192
    7    HC5  QUA   0           HC5      QUA   0  -4.969  -3.386  -4.113
    8   H141  QUA   0          H141      QUA   0  -3.326  -5.393  -3.614
    9   H142  QUA   0          H142      QUA   0  -1.629  -5.397  -3.136
   10   H143  QUA   0          H143      QUA   0  -2.066  -5.520  -4.840
   11    HC6  QUA   0           HC6      QUA   0  -7.111  -3.633  -3.191
   12    H    ILE   1           H        ILE   1  -5.486  -4.634  -0.399
   13    HA   ILE   1           HA       ILE   1  -7.219  -3.336   1.284
   14    HB   ILE   1           HB       ILE   1  -8.179  -5.462   2.340
   15   HG12  ILE   1          HG12      ILE   1  -7.802  -6.525  -0.469
   16   HG13  ILE   1          HG13      ILE   1  -6.803  -7.002   0.900
   17   HG21  ILE   1          HG21      ILE   1  -9.293  -4.599  -0.326
   18   HG22  ILE   1          HG22      ILE   1  -9.498  -3.720   1.188
   19   HG23  ILE   1          HG23      ILE   1 -10.190  -5.332   1.004
   20   HD11  ILE   1          HD11      ILE   1  -9.758  -7.465   0.571
   21   HD12  ILE   1          HD12      ILE   1  -8.836  -7.846   2.025
   22   HD13  ILE   1          HD13      ILE   1  -8.474  -8.672   0.510
   23    H    ALA   2           H        ALA   2  -4.736  -5.524   0.486
   24    HA   ALA   2           HA       ALA   2  -3.250  -4.846   2.803
   25    HB1  ALA   2           HB1      ALA   2  -4.603  -6.608   3.798
   26    HB2  ALA   2           HB2      ALA   2  -2.920  -7.118   3.667
   27    HB3  ALA   2           HB3      ALA   2  -4.115  -7.719   2.518
   28    H    DHA   3           H        DHA   3  -1.202  -4.775   2.256
   29    HB1  DHA   3           HB1      DHA   3  -0.587  -6.809  -0.765
   30    HB2  DHA   3           HB2      DHA   3   1.018  -5.928  -1.087
   31    H    ALA   4           H        ALA   4   1.892  -4.422  -0.769
   32    HA   ALA   4           HA       ALA   4   2.685  -2.622   1.391
   33    HB1  ALA   4           HB1      ALA   4   3.599  -5.029   1.551
   34    HB2  ALA   4           HB2      ALA   4   4.706  -3.668   1.785
   35    HB3  ALA   4           HB3      ALA   4   4.675  -4.529   0.244
   36    H    SER   5           H        SER   5   3.072  -0.712   0.493
   37    HB2  SER   5           HB2      SER   5   5.187  -1.117  -2.545
   38    HB3  SER   5           HB3      SER   5   5.255   0.635  -2.721
   39    HB   BB9   6           HB       BB9   6   1.086  -1.329  -5.478
   40    H    THR   7           H        THR   7  -0.149   1.937  -2.589
   41    HA   THR   7           HA       THR   7  -2.530   2.117  -4.245
   42    HB   THR   7           HB       THR   7  -2.651   0.446  -2.127
   43    HG1  THR   7           HG1      THR   7  -4.679   2.140  -3.187
   44   HG21  THR   7          HG21      THR   7  -2.257   2.351  -0.530
   45   HG22  THR   7          HG22      THR   7  -3.731   1.432  -0.244
   46   HG23  THR   7          HG23      THR   7  -3.816   3.007  -1.029
   47    H    DBU   8           H1       DBU   8  -3.941   3.933  -3.435
   48    HB   DBU   8           HB1      DBU   8  -2.707   7.779  -3.526
   49    HG1  DBU   8           HG1      DBU   8  -2.163   5.834  -5.641
   50    HG2  DBU   8           HG2      DBU   8  -0.870   5.619  -4.460
   51    HG3  DBU   8           HG3      DBU   8  -1.102   7.185  -5.239
   52    HA   DCY   9           HA       DCY   9  -6.569   6.682  -0.741
   53    HB2  DCY   9           HB2      DCY   9  -5.532   8.452   0.392
   54    HB3  DCY   9           HB3      DCY   9  -4.068   7.486   0.715
   55    H    TS9  10           HN1      TS9  10  -4.910   4.074   0.581
   56    HA   TS9  10           HA       TS9  10  -6.644   4.242   2.954
   57    HG3  TS9  10           HG3      TS9  10  -5.652   0.597   2.385
   58   HG21  TS9  10          HG21      TS9  10  -8.351   2.462   3.064
   59   HG22  TS9  10          HG22      TS9  10  -6.997   1.839   4.005
   60   HG23  TS9  10          HG23      TS9  10  -7.791   0.810   2.815
   61    HG1  TS9  10           HG1      TS9  10  -6.533   2.751  -0.135
   62    HD2  TS9  10           HD2      TS9  10  -7.920   4.318   0.137
   63   HD11  TS9  10          HD11      TS9  10  -7.639   0.425   0.426
   64   HD12  TS9  10          HD12      TS9  10  -8.179   1.397  -0.943
   65   HD13  TS9  10          HD13      TS9  10  -9.093   1.414   0.565
   66    HB   BB9  11           HB       BB9  11  -2.653   3.710   6.103
   67    H    THR  12           H        THR  12  -1.957   1.483   2.195
   68    HA   THR  12           HA       THR  12   0.628   0.948   3.514
   69    HB   THR  12           HB       THR  12   0.734  -1.188   2.231
   70   HG21  THR  12          HG21      THR  12  -1.667  -0.853   4.037
   71   HG22  THR  12          HG22      THR  12  -0.017  -1.193   4.557
   72   HG23  THR  12          HG23      THR  12  -0.907  -2.388   3.615
   73    HB   BB9  13           HB       BB9  13   1.481   3.436  -1.301
   74    HC   BB9  13           HC       BB9  13   3.732   2.102  -1.571
   75    H    DSN  14           HN       DSN  14   4.455   2.370   0.654
   76    HA   DSN  14           H2       DSN  14   6.201   2.045  -0.864
   77    HB2  DSN  14           HB2      DSN  14   5.844  -0.886  -0.179
   78    HB3  DSN  14           HB3      DSN  14   7.052  -0.202  -1.271
   79    HB   BB9  15           HB       BB9  15   7.752   1.929   4.395
   80    H    DHA  16           H        DHA  16  10.200   0.686   0.823
   81    HB1  DHA  16           HB1      DHA  16  12.446   0.424   3.750
   82    HB2  DHA  16           HB2      DHA  16  13.916   0.060   2.660
   83    H    DHA  17           HN       DHA  17  14.466  -0.166   1.033
   84    HB1  DHA  17           HB1      DHA  17  13.134   0.253  -2.397
   85    HB2  DHA  17           HB2      DHA  17  14.780  -0.204  -3.149
   86    HN1  NH2  18           HT1      DHA  17  17.761  -1.097  -1.816
   87    HN2  NH2  18           HT2      DHA  17  16.458  -0.693  -2.843
  Start of MODEL    7
    1    HC3  QUA   0           HC3      QUA   0  -0.550  -2.595  -2.076
    2    HC8  QUA   0           HC8      QUA   0  -5.618  -1.977   0.570
    3    H16  QUA   0           H16      QUA   0  -5.778  -0.440  -1.798
    4   HC71  QUA   0          HC71      QUA   0  -7.583  -2.644  -0.962
    5    H13  QUA   0           H13      QUA   0  -2.984  -3.233  -4.724
    6    H15  QUA   0           H15      QUA   0  -0.910  -3.201  -5.381
    7    HC5  QUA   0           HC5      QUA   0  -4.936  -3.343  -4.103
    8   H141  QUA   0          H141      QUA   0  -2.081  -5.495  -4.823
    9   H142  QUA   0          H142      QUA   0  -3.292  -5.361  -3.549
   10   H143  QUA   0          H143      QUA   0  -1.578  -5.378  -3.137
   11    HC6  QUA   0           HC6      QUA   0  -7.088  -3.573  -3.199
   12    H    ILE   1           H        ILE   1  -5.504  -4.608  -0.417
   13    HA   ILE   1           HA       ILE   1  -7.181  -3.265   1.289
   14    HB   ILE   1           HB       ILE   1  -8.238  -5.273   2.372
   15   HG12  ILE   1          HG12      ILE   1  -7.685  -6.584  -0.303
   16   HG13  ILE   1          HG13      ILE   1  -6.830  -6.968   1.186
   17   HG21  ILE   1          HG21      ILE   1  -9.214  -4.669  -0.417
   18   HG22  ILE   1          HG22      ILE   1  -9.469  -3.631   0.986
   19   HG23  ILE   1          HG23      ILE   1 -10.179  -5.243   0.944
   20   HD11  ILE   1          HD11      ILE   1  -9.745  -7.409   0.599
   21   HD12  ILE   1          HD12      ILE   1  -9.003  -7.646   2.181
   22   HD13  ILE   1          HD13      ILE   1  -8.492  -8.632   0.812
   23    H    ALA   2           H        ALA   2  -4.773  -5.544   0.472
   24    HA   ALA   2           HA       ALA   2  -3.257  -4.914   2.797
   25    HB1  ALA   2           HB1      ALA   2  -2.970  -7.199   3.613
   26    HB2  ALA   2           HB2      ALA   2  -4.137  -7.772   2.421
   27    HB3  ALA   2           HB3      ALA   2  -4.657  -6.693   3.716
   28    H    DHA   3           H        DHA   3  -1.213  -4.837   2.242
   29    HB1  DHA   3           HB1      DHA   3  -0.592  -6.827  -0.807
   30    HB2  DHA   3           HB2      DHA   3   1.009  -5.937  -1.118
   31    H    ALA   4           H        ALA   4   1.900  -4.451  -0.767
   32    HA   ALA   4           HA       ALA   4   2.657  -2.642   1.400
   33    HB1  ALA   4           HB1      ALA   4   4.619  -3.710   1.883
   34    HB2  ALA   4           HB2      ALA   4   4.729  -4.457   0.287
   35    HB3  ALA   4           HB3      ALA   4   3.588  -5.089   1.480
   36    H    SER   5           H        SER   5   3.015  -0.726   0.496
   37    HB2  SER   5           HB2      SER   5   5.175  -1.122  -2.518
   38    HB3  SER   5           HB3      SER   5   5.236   0.630  -2.698
   39    HB   BB9   6           HB       BB9   6   1.100  -1.372  -5.474
   40    H    THR   7           H        THR   7  -0.130   2.001  -2.703
   41    HA   THR   7           HA       THR   7  -2.491   2.149  -4.385
   42    HB   THR   7           HB       THR   7  -2.701   0.459  -2.339
   43    HG1  THR   7           HG1      THR   7  -4.713   0.530  -2.998
   44   HG21  THR   7          HG21      THR   7  -2.149   2.307  -0.692
   45   HG22  THR   7          HG22      THR   7  -3.606   1.379  -0.360
   46   HG23  THR   7          HG23      THR   7  -3.732   2.989  -1.067
   47    H    DBU   8           H1       DBU   8  -3.983   3.916  -3.421
   48    HB   DBU   8           HB1      DBU   8  -2.826   7.800  -3.571
   49    HG1  DBU   8           HG1      DBU   8  -0.925   5.714  -4.522
   50    HG2  DBU   8           HG2      DBU   8  -1.238   7.259  -5.315
   51    HG3  DBU   8           HG3      DBU   8  -2.243   5.858  -5.687
   52    HA   DCY   9           HA       DCY   9  -6.636   6.592  -0.759
   53    HB2  DCY   9           HB2      DCY   9  -5.659   8.419   0.335
   54    HB3  DCY   9           HB3      DCY   9  -4.153   7.519   0.654
   55    H    TS9  10           HN1      TS9  10  -4.888   4.057   0.588
   56    HA   TS9  10           HA       TS9  10  -6.621   4.213   2.965
   57    HG3  TS9  10           HG3      TS9  10  -5.274   0.825   2.595
   58   HG21  TS9  10          HG21      TS9  10  -6.855   1.784   4.049
   59   HG22  TS9  10          HG22      TS9  10  -7.654   0.732   2.881
   60   HG23  TS9  10          HG23      TS9  10  -8.258   2.366   3.156
   61    HG1  TS9  10           HG1      TS9  10  -6.551   2.695  -0.105
   62    HD2  TS9  10           HD2      TS9  10  -7.984   4.227   0.172
   63   HD11  TS9  10          HD11      TS9  10  -7.601   0.364   0.489
   64   HD12  TS9  10          HD12      TS9  10  -8.241   1.332  -0.839
   65   HD13  TS9  10          HD13      TS9  10  -9.062   1.323   0.722
   66    HB   BB9  11           HB       BB9  11  -2.603   3.789   6.099
   67    H    THR  12           H        THR  12  -1.961   1.442   2.260
   68    HA   THR  12           HA       THR  12   0.644   0.933   3.552
   69    HB   THR  12           HB       THR  12   0.728  -1.218   2.307
   70   HG21  THR  12          HG21      THR  12  -0.070  -1.169   4.627
   71   HG22  THR  12          HG22      THR  12  -0.927  -2.388   3.687
   72   HG23  THR  12          HG23      THR  12  -1.709  -0.852   4.059
   73    HB   BB9  13           HB       BB9  13   1.412   3.385  -1.300
   74    HC   BB9  13           HC       BB9  13   3.683   2.094  -1.563
   75    H    DSN  14           HN       DSN  14   4.419   2.382   0.654
   76    HA   DSN  14           H2       DSN  14   6.171   2.049  -0.853
   77    HB2  DSN  14           HB2      DSN  14   5.811  -0.878  -0.148
   78    HB3  DSN  14           HB3      DSN  14   7.027  -0.203  -1.235
   79    HB   BB9  15           HB       BB9  15   7.687   1.867   4.433
   80    H    DHA  16           H        DHA  16  10.184   0.901   0.810
   81    HB1  DHA  16           HB1      DHA  16  12.566   1.337   3.609
   82    HB2  DHA  16           HB2      DHA  16  14.008   0.853   2.528
   83    H    DHA  17           HN       DHA  17  14.498   0.317   0.953
   84    HB1  DHA  17           HB1      DHA  17  12.949  -0.259  -2.361
   85    HB2  DHA  17           HB2      DHA  17  14.589  -0.763  -3.099
   86    HN1  NH2  18           HT1      DHA  17  17.706  -1.060  -1.814
   87    HN2  NH2  18           HT2      DHA  17  16.318  -1.032  -2.807
  Start of MODEL    8
    1    HC3  QUA   0           HC3      QUA   0  -0.528  -2.579  -2.076
    2    HC8  QUA   0           HC8      QUA   0  -5.598  -1.929   0.561
    3    H16  QUA   0           H16      QUA   0  -5.475   0.105  -0.494
    4   HC71  QUA   0          HC71      QUA   0  -7.560  -2.591  -0.970
    5    H13  QUA   0           H13      QUA   0  -2.959  -3.164  -4.737
    6    H15  QUA   0           H15      QUA   0  -0.770  -2.192  -4.185
    7    HC5  QUA   0           HC5      QUA   0  -4.915  -3.260  -4.124
    8   H141  QUA   0          H141      QUA   0  -1.585  -5.352  -3.181
    9   H142  QUA   0          H142      QUA   0  -2.117  -5.441  -4.860
   10   H143  QUA   0          H143      QUA   0  -3.305  -5.298  -3.564
   11    HC6  QUA   0           HC6      QUA   0  -7.069  -3.485  -3.222
   12    H    ILE   1           H        ILE   1  -5.465  -4.537  -0.435
   13    HA   ILE   1           HA       ILE   1  -7.187  -3.245   1.260
   14    HB   ILE   1           HB       ILE   1  -8.215  -5.319   2.289
   15   HG12  ILE   1          HG12      ILE   1  -7.731  -6.494  -0.459
   16   HG13  ILE   1          HG13      ILE   1  -6.787  -6.919   0.964
   17   HG21  ILE   1          HG21      ILE   1  -9.493  -3.633   1.041
   18   HG22  ILE   1          HG22      ILE   1 -10.161  -5.251   0.838
   19   HG23  ILE   1          HG23      ILE   1  -9.198  -4.527  -0.451
   20   HD11  ILE   1          HD11      ILE   1  -8.870  -7.706   2.045
   21   HD12  ILE   1          HD12      ILE   1  -8.443  -8.600   0.587
   22   HD13  ILE   1          HD13      ILE   1  -9.726  -7.392   0.535
   23    H    ALA   2           H        ALA   2  -4.756  -5.498   0.446
   24    HA   ALA   2           HA       ALA   2  -3.272  -4.902   2.798
   25    HB1  ALA   2           HB1      ALA   2  -4.675  -6.682   3.693
   26    HB2  ALA   2           HB2      ALA   2  -2.995  -7.207   3.581
   27    HB3  ALA   2           HB3      ALA   2  -4.170  -7.748   2.382
   28    H    DHA   3           H        DHA   3  -1.220  -4.821   2.262
   29    HB1  DHA   3           HB1      DHA   3  -0.570  -6.811  -0.778
   30    HB2  DHA   3           HB2      DHA   3   1.035  -5.925  -1.075
   31    H    ALA   4           H        ALA   4   1.910  -4.438  -0.730
   32    HA   ALA   4           HA       ALA   4   2.656  -2.612   1.423
   33    HB1  ALA   4           HB1      ALA   4   4.679  -4.510   0.323
   34    HB2  ALA   4           HB2      ALA   4   3.583  -5.014   1.612
   35    HB3  ALA   4           HB3      ALA   4   4.674  -3.644   1.864
   36    H    SER   5           H        SER   5   3.052  -0.703   0.510
   37    HB2  SER   5           HB2      SER   5   5.160  -1.137  -2.518
   38    HB3  SER   5           HB3      SER   5   5.185   0.606  -2.765
   39    HB   BB9   6           HB       BB9   6   1.032  -1.479  -5.419
   40    H    THR   7           H        THR   7  -0.166   1.921  -2.674
   41    HA   THR   7           HA       THR   7  -2.525   2.103  -4.346
   42    HB   THR   7           HB       THR   7  -2.742   0.401  -2.293
   43    HG1  THR   7           HG1      THR   7  -4.380   0.883  -3.826
   44   HG21  THR   7          HG21      THR   7  -3.819   2.933  -1.062
   45   HG22  THR   7          HG22      THR   7  -2.239   2.271  -0.649
   46   HG23  THR   7          HG23      THR   7  -3.694   1.330  -0.339
   47    H    DBU   8           H1       DBU   8  -3.962   3.910  -3.471
   48    HB   DBU   8           HB1      DBU   8  -2.722   7.758  -3.540
   49    HG1  DBU   8           HG1      DBU   8  -1.147   7.189  -5.287
   50    HG2  DBU   8           HG2      DBU   8  -2.186   5.817  -5.669
   51    HG3  DBU   8           HG3      DBU   8  -0.874   5.630  -4.505
   52    HA   DCY   9           HA       DCY   9  -6.559   6.616  -0.731
   53    HB2  DCY   9           HB2      DCY   9  -5.532   8.403   0.386
   54    HB3  DCY   9           HB3      DCY   9  -4.049   7.459   0.687
   55    H    TS9  10           HN1      TS9  10  -4.925   3.999   0.569
   56    HA   TS9  10           HA       TS9  10  -6.641   4.194   2.952
   57    HG3  TS9  10           HG3      TS9  10  -5.192   1.324   0.895
   58   HG21  TS9  10          HG21      TS9  10  -7.732   0.733   2.859
   59   HG22  TS9  10          HG22      TS9  10  -8.316   2.378   3.112
   60   HG23  TS9  10          HG23      TS9  10  -6.937   1.778   4.034
   61    HG1  TS9  10           HG1      TS9  10  -6.547   2.659  -0.121
   62    HD2  TS9  10           HD2      TS9  10  -8.980   3.329   1.100
   63   HD11  TS9  10          HD11      TS9  10  -8.280   1.354  -0.870
   64   HD12  TS9  10          HD12      TS9  10  -9.095   1.348   0.693
   65   HD13  TS9  10          HD13      TS9  10  -7.657   0.361   0.448
   66    HB   BB9  11           HB       BB9  11  -2.652   3.729   6.119
   67    H    THR  12           H        THR  12  -1.962   1.441   2.251
   68    HA   THR  12           HA       THR  12   0.650   0.959   3.541
   69    HB   THR  12           HB       THR  12   0.760  -1.198   2.306
   70   HG21  THR  12          HG21      THR  12  -0.853  -2.392   3.705
   71   HG22  THR  12          HG22      THR  12  -1.679  -0.875   4.064
   72   HG23  THR  12          HG23      THR  12  -0.032  -1.138   4.634
   73    HB   BB9  13           HB       BB9  13   1.371   3.384  -1.326
   74    HC   BB9  13           HC       BB9  13   3.633   2.086  -1.618
   75    H    DSN  14           HN       DSN  14   4.386   2.425   0.589
   76    HA   DSN  14           H2       DSN  14   6.094   2.113  -0.981
   77    HB2  DSN  14           HB2      DSN  14   5.847  -0.800  -0.175
   78    HB3  DSN  14           HB3      DSN  14   7.020  -0.125  -1.309
   79    HB   BB9  15           HB       BB9  15   7.795   2.079   4.266
   80    H    DHA  16           H        DHA  16  10.193   1.427   0.513
   81    HB1  DHA  16           HB1      DHA  16  12.668   1.965   3.215
   82    HB2  DHA  16           HB2      DHA  16  14.090   1.740   2.026
   83    H    DHA  17           HN       DHA  17  14.542   1.446   0.374
   84    HB1  DHA  17           HB1      DHA  17  12.867   0.576  -2.812
   85    HB2  DHA  17           HB2      DHA  17  14.501   0.497  -3.711
   86    HN1  NH2  18           HT1      DHA  17  17.702   1.013  -2.739
   87    HN2  NH2  18           HT2      DHA  17  16.261   0.677  -3.592
  Start of MODEL    9
    1    HC3  QUA   0           HC3      QUA   0  -0.561  -2.572  -2.095
    2    HC8  QUA   0           HC8      QUA   0  -5.638  -1.991   0.550
    3    H16  QUA   0           H16      QUA   0  -7.044  -0.625  -0.954
    4   HC71  QUA   0          HC71      QUA   0  -7.595  -2.650  -0.989
    5    H13  QUA   0           H13      QUA   0  -2.994  -3.174  -4.756
    6    H15  QUA   0           H15      QUA   0  -1.040  -2.303  -5.003
    7    HC5  QUA   0           HC5      QUA   0  -4.944  -3.281  -4.144
    8   H141  QUA   0          H141      QUA   0  -3.309  -5.314  -3.606
    9   H142  QUA   0          H142      QUA   0  -1.594  -5.342  -3.193
   10   H143  QUA   0          H143      QUA   0  -2.097  -5.437  -4.882
   11    HC6  QUA   0           HC6      QUA   0  -7.097  -3.530  -3.245
   12    H    ILE   1           H        ILE   1  -5.492  -4.592  -0.466
   13    HA   ILE   1           HA       ILE   1  -7.217  -3.314   1.240
   14    HB   ILE   1           HB       ILE   1  -8.203  -5.436   2.259
   15   HG12  ILE   1          HG12      ILE   1  -7.831  -6.495  -0.551
   16   HG13  ILE   1          HG13      ILE   1  -6.819  -6.972   0.807
   17   HG21  ILE   1          HG21      ILE   1  -9.488  -3.673   1.089
   18   HG22  ILE   1          HG22      ILE   1 -10.201  -5.277   0.925
   19   HG23  ILE   1          HG23      ILE   1  -9.296  -4.573  -0.415
   20   HD11  ILE   1          HD11      ILE   1  -8.499  -8.639   0.430
   21   HD12  ILE   1          HD12      ILE   1  -9.777  -7.428   0.518
   22   HD13  ILE   1          HD13      ILE   1  -8.832  -7.819   1.955
   23    H    ALA   2           H        ALA   2  -4.775  -5.551   0.410
   24    HA   ALA   2           HA       ALA   2  -3.289  -4.935   2.755
   25    HB1  ALA   2           HB1      ALA   2  -4.649  -6.730   3.671
   26    HB2  ALA   2           HB2      ALA   2  -2.970  -7.251   3.518
   27    HB3  ALA   2           HB3      ALA   2  -4.171  -7.788   2.345
   28    H    DHA   3           H        DHA   3  -1.234  -4.861   2.235
   29    HB1  DHA   3           HB1      DHA   3  -0.573  -6.813  -0.828
   30    HB2  DHA   3           HB2      DHA   3   1.028  -5.917  -1.114
   31    H    ALA   4           H        ALA   4   1.893  -4.420  -0.753
   32    HA   ALA   4           HA       ALA   4   2.634  -2.623   1.424
   33    HB1  ALA   4           HB1      ALA   4   4.611  -3.680   1.912
   34    HB2  ALA   4           HB2      ALA   4   4.700  -4.470   0.337
   35    HB3  ALA   4           HB3      ALA   4   3.561  -5.057   1.554
   36    H    SER   5           H        SER   5   3.059  -0.711   0.534
   37    HB2  SER   5           HB2      SER   5   5.199  -1.143  -2.469
   38    HB3  SER   5           HB3      SER   5   5.250   0.604  -2.697
   39    HB   BB9   6           HB       BB9   6   1.135  -1.415  -5.446
   40    H    THR   7           H        THR   7  -0.129   1.951  -2.687
   41    HA   THR   7           HA       THR   7  -2.507   2.046  -4.353
   42    HB   THR   7           HB       THR   7  -2.690   0.385  -2.300
   43    HG1  THR   7           HG1      THR   7  -4.376   1.030  -3.800
   44   HG21  THR   7          HG21      THR   7  -3.667   2.916  -0.991
   45   HG22  THR   7          HG22      THR   7  -2.070   2.242  -0.679
   46   HG23  THR   7          HG23      THR   7  -3.509   1.306  -0.289
   47    H    DBU   8           H1       DBU   8  -4.008   3.812  -3.404
   48    HB   DBU   8           HB1      DBU   8  -2.893   7.702  -3.662
   49    HG1  DBU   8           HG1      DBU   8  -0.983   5.612  -4.588
   50    HG2  DBU   8           HG2      DBU   8  -1.323   7.134  -5.413
   51    HG3  DBU   8           HG3      DBU   8  -2.317   5.715  -5.738
   52    HA   DCY   9           HA       DCY   9  -6.651   6.525  -0.765
   53    HB2  DCY   9           HB2      DCY   9  -5.679   8.393   0.262
   54    HB3  DCY   9           HB3      DCY   9  -4.154   7.521   0.576
   55    H    TS9  10           HN1      TS9  10  -4.969   3.992   0.584
   56    HA   TS9  10           HA       TS9  10  -6.599   4.268   3.019
   57    HG3  TS9  10           HG3      TS9  10  -5.785   0.614   1.422
   58   HG21  TS9  10          HG21      TS9  10  -7.706   0.820   3.078
   59   HG22  TS9  10          HG22      TS9  10  -8.282   2.476   3.270
   60   HG23  TS9  10          HG23      TS9  10  -6.887   1.913   4.191
   61    HG1  TS9  10           HG1      TS9  10  -6.581   2.637   0.001
   62    HD2  TS9  10           HD2      TS9  10  -9.034   3.348   0.700
   63   HD11  TS9  10          HD11      TS9  10  -8.364   1.311  -0.661
   64   HD12  TS9  10          HD12      TS9  10  -9.047   1.242   0.963
   65   HD13  TS9  10          HD13      TS9  10  -7.585   0.333   0.583
   66    HB   BB9  11           HB       BB9  11  -2.501   3.901   6.055
   67    H    THR  12           H        THR  12  -1.970   1.428   2.282
   68    HA   THR  12           HA       THR  12   0.643   0.919   3.552
   69    HB   THR  12           HB       THR  12   0.710  -1.223   2.298
   70   HG21  THR  12          HG21      THR  12  -0.051  -1.256   4.592
   71   HG22  THR  12          HG22      THR  12  -1.053  -2.356   3.645
   72   HG23  THR  12          HG23      THR  12  -1.673  -0.769   4.100
   73    HB   BB9  13           HB       BB9  13   1.453   3.426  -1.259
   74    HC   BB9  13           HC       BB9  13   3.686   2.092  -1.565
   75    H    DSN  14           HN       DSN  14   4.430   2.415   0.644
   76    HA   DSN  14           H2       DSN  14   6.155   2.078  -0.899
   77    HB2  DSN  14           HB2      DSN  14   5.846  -0.831  -0.108
   78    HB3  DSN  14           HB3      DSN  14   7.051  -0.174  -1.218
   79    HB   BB9  15           HB       BB9  15   7.778   1.916   4.386
   80    H    DHA  16           H        DHA  16  10.233   1.515   0.632
   81    HB1  DHA  16           HB1      DHA  16  12.641   2.275   3.339
   82    HB2  DHA  16           HB2      DHA  16  14.090   2.078   2.179
   83    H    DHA  17           HN       DHA  17  14.581   1.713   0.551
   84    HB1  DHA  17           HB1      DHA  17  12.992   0.745  -2.652
   85    HB2  DHA  17           HB2      DHA  17  14.649   0.654  -3.506
   86    HN1  NH2  18           HT1      DHA  17  17.822   1.189  -2.463
   87    HN2  NH2  18           HT2      DHA  17  16.404   0.836  -3.346
  Start of MODEL   10
    1    HC3  QUA   0           HC3      QUA   0  -0.553  -2.577  -2.139
    2    HC8  QUA   0           HC8      QUA   0  -5.598  -1.941   0.548
    3    H16  QUA   0           H16      QUA   0  -6.927  -0.626  -1.266
    4   HC71  QUA   0          HC71      QUA   0  -7.578  -2.574  -0.978
    5    H13  QUA   0           H13      QUA   0  -3.018  -3.173  -4.774
    6    H15  QUA   0           H15      QUA   0  -0.336  -3.721  -4.187
    7    HC5  QUA   0           HC5      QUA   0  -4.959  -3.275  -4.143
    8   H141  QUA   0          H141      QUA   0  -3.321  -5.310  -3.599
    9   H142  QUA   0          H142      QUA   0  -1.594  -5.345  -3.239
   10   H143  QUA   0          H143      QUA   0  -2.148  -5.438  -4.911
   11    HC6  QUA   0           HC6      QUA   0  -7.107  -3.493  -3.225
   12    H    ILE   1           H        ILE   1  -5.510  -4.550  -0.445
   13    HA   ILE   1           HA       ILE   1  -7.222  -3.224   1.249
   14    HB   ILE   1           HB       ILE   1  -8.244  -5.271   2.315
   15   HG12  ILE   1          HG12      ILE   1  -7.733  -6.533  -0.390
   16   HG13  ILE   1          HG13      ILE   1  -6.787  -6.899   1.049
   17   HG21  ILE   1          HG21      ILE   1 -10.183  -5.255   0.875
   18   HG22  ILE   1          HG22      ILE   1  -9.226  -4.614  -0.460
   19   HG23  ILE   1          HG23      ILE   1  -9.511  -3.628   0.974
   20   HD11  ILE   1          HD11      ILE   1  -8.426  -8.609   0.727
   21   HD12  ILE   1          HD12      ILE   1  -9.721  -7.417   0.635
   22   HD13  ILE   1          HD13      ILE   1  -8.861  -7.671   2.154
   23    H    ALA   2           H        ALA   2  -4.800  -5.503   0.454
   24    HA   ALA   2           HA       ALA   2  -3.296  -4.854   2.785
   25    HB1  ALA   2           HB1      ALA   2  -4.669  -6.638   3.710
   26    HB2  ALA   2           HB2      ALA   2  -2.989  -7.155   3.576
   27    HB3  ALA   2           HB3      ALA   2  -4.178  -7.709   2.398
   28    H    DHA   3           H        DHA   3  -1.234  -4.811   2.271
   29    HB1  DHA   3           HB1      DHA   3  -0.593  -6.782  -0.782
   30    HB2  DHA   3           HB2      DHA   3   1.015  -5.896  -1.075
   31    H    ALA   4           H        ALA   4   1.889  -4.400  -0.726
   32    HA   ALA   4           HA       ALA   4   2.639  -2.588   1.437
   33    HB1  ALA   4           HB1      ALA   4   3.555  -5.018   1.604
   34    HB2  ALA   4           HB2      ALA   4   4.621  -3.643   1.926
   35    HB3  ALA   4           HB3      ALA   4   4.688  -4.469   0.366
   36    H    SER   5           H        SER   5   3.062  -0.686   0.524
   37    HB2  SER   5           HB2      SER   5   5.185  -1.153  -2.496
   38    HB3  SER   5           HB3      SER   5   5.246   0.593  -2.726
   39    HB   BB9   6           HB       BB9   6   1.097  -1.422  -5.436
   40    H    THR   7           H        THR   7  -0.146   1.910  -2.628
   41    HA   THR   7           HA       THR   7  -2.558   2.014  -4.241
   42    HB   THR   7           HB       THR   7  -2.686   0.308  -2.223
   43    HG1  THR   7           HG1      THR   7  -4.417   1.610  -3.677
   44   HG21  THR   7          HG21      THR   7  -3.493   1.186  -0.178
   45   HG22  THR   7          HG22      THR   7  -3.637   2.813  -0.841
   46   HG23  THR   7          HG23      THR   7  -2.045   2.111  -0.562
   47    H    DBU   8           H1       DBU   8  -3.977   3.810  -3.499
   48    HB   DBU   8           HB1      DBU   8  -2.832   7.670  -3.636
   49    HG1  DBU   8           HG1      DBU   8  -2.298   5.693  -5.725
   50    HG2  DBU   8           HG2      DBU   8  -0.973   5.530  -4.571
   51    HG3  DBU   8           HG3      DBU   8  -1.257   7.075  -5.377
   52    HA   DCY   9           HA       DCY   9  -6.610   6.557  -0.752
   53    HB2  DCY   9           HB2      DCY   9  -5.583   8.369   0.327
   54    HB3  DCY   9           HB3      DCY   9  -4.091   7.438   0.630
   55    H    TS9  10           HN1      TS9  10  -4.937   3.979   0.579
   56    HA   TS9  10           HA       TS9  10  -6.625   4.201   2.981
   57    HG3  TS9  10           HG3      TS9  10  -4.744   1.722   1.412
   58   HG21  TS9  10          HG21      TS9  10  -7.728   0.747   2.950
   59   HG22  TS9  10          HG22      TS9  10  -8.297   2.398   3.195
   60   HG23  TS9  10          HG23      TS9  10  -6.907   1.801   4.099
   61    HG1  TS9  10           HG1      TS9  10  -6.584   2.652  -0.066
   62    HD2  TS9  10           HD2      TS9  10  -8.325   3.682   1.844
   63   HD11  TS9  10          HD11      TS9  10  -9.085   1.272   0.788
   64   HD12  TS9  10          HD12      TS9  10  -7.622   0.331   0.508
   65   HD13  TS9  10          HD13      TS9  10  -8.302   1.310  -0.792
   66    HB   BB9  11           HB       BB9  11  -2.600   3.739   6.099
   67    H    THR  12           H        THR  12  -1.939   1.459   2.218
   68    HA   THR  12           HA       THR  12   0.653   0.933   3.527
   69    HB   THR  12           HB       THR  12   0.761  -1.193   2.233
   70   HG21  THR  12          HG21      THR  12  -0.934  -2.387   3.584
   71   HG22  THR  12          HG22      THR  12  -1.633  -0.833   4.042
   72   HG23  THR  12          HG23      THR  12   0.007  -1.244   4.542
   73    HB   BB9  13           HB       BB9  13   1.515   3.499  -1.236
   74    HC   BB9  13           HC       BB9  13   3.695   2.092  -1.609
   75    H    DSN  14           HN       DSN  14   4.469   2.442   0.584
   76    HA   DSN  14           H2       DSN  14   6.195   2.062  -0.942
   77    HB2  DSN  14           HB2      DSN  14   5.839  -0.839  -0.135
   78    HB3  DSN  14           HB3      DSN  14   7.049  -0.205  -1.254
   79    HB   BB9  15           HB       BB9  15   7.806   2.180   4.296
   80    H    DHA  16           H        DHA  16  10.183   0.643   0.790
   81    HB1  DHA  16           HB1      DHA  16  12.588   1.028   3.582
   82    HB2  DHA  16           HB2      DHA  16  13.991   0.383   2.532
   83    H    DHA  17           HN       DHA  17  14.444  -0.242   0.978
   84    HB1  DHA  17           HB1      DHA  17  12.865  -0.811  -2.324
   85    HB2  DHA  17           HB2      DHA  17  14.460  -1.478  -3.031
   86    HN1  NH2  18           HT1      DHA  17  17.537  -1.987  -1.717
   87    HN2  NH2  18           HT2      DHA  17  16.159  -1.880  -2.718
  Start of MODEL   11
    1    HC3  QUA   0           HC3      QUA   0  -0.572  -2.625  -2.112
    2    HC8  QUA   0           HC8      QUA   0  -5.623  -1.975   0.566
    3    H16  QUA   0           H16      QUA   0  -7.026  -0.671  -1.066
    4   HC71  QUA   0          HC71      QUA   0  -7.597  -2.665  -0.941
    5    H13  QUA   0           H13      QUA   0  -3.033  -3.284  -4.733
    6    H15  QUA   0           H15      QUA   0  -0.893  -2.253  -4.339
    7    HC5  QUA   0           HC5      QUA   0  -4.977  -3.385  -4.099
    8   H141  QUA   0          H141      QUA   0  -1.636  -5.424  -3.130
    9   H142  QUA   0          H142      QUA   0  -2.151  -5.557  -4.812
   10   H143  QUA   0          H143      QUA   0  -3.352  -5.395  -3.532
   11    HC6  QUA   0           HC6      QUA   0  -7.120  -3.610  -3.175
   12    H    ILE   1           H        ILE   1  -5.506  -4.612  -0.390
   13    HA   ILE   1           HA       ILE   1  -7.136  -3.250   1.321
   14    HB   ILE   1           HB       ILE   1  -8.285  -5.205   2.397
   15   HG12  ILE   1          HG12      ILE   1  -7.748  -6.538  -0.272
   16   HG13  ILE   1          HG13      ILE   1  -6.982  -6.984   1.248
   17   HG21  ILE   1          HG21      ILE   1  -9.260  -4.624  -0.394
   18   HG22  ILE   1          HG22      ILE   1  -9.397  -3.491   0.951
   19   HG23  ILE   1          HG23      ILE   1 -10.228  -5.044   1.021
   20   HD11  ILE   1          HD11      ILE   1  -9.878  -7.263   0.498
   21   HD12  ILE   1          HD12      ILE   1  -9.269  -7.485   2.139
   22   HD13  ILE   1          HD13      ILE   1  -8.713  -8.542   0.841
   23    H    ALA   2           H        ALA   2  -4.721  -5.412   0.447
   24    HA   ALA   2           HA       ALA   2  -3.234  -4.930   2.807
   25    HB1  ALA   2           HB1      ALA   2  -4.159  -7.762   2.337
   26    HB2  ALA   2           HB2      ALA   2  -4.632  -6.726   3.683
   27    HB3  ALA   2           HB3      ALA   2  -2.959  -7.261   3.527
   28    H    DHA   3           H        DHA   3  -1.180  -4.872   2.259
   29    HB1  DHA   3           HB1      DHA   3  -0.550  -6.841  -0.795
   30    HB2  DHA   3           HB2      DHA   3   1.046  -5.942  -1.107
   31    H    ALA   4           H        ALA   4   1.912  -4.432  -0.773
   32    HA   ALA   4           HA       ALA   4   2.672  -2.628   1.397
   33    HB1  ALA   4           HB1      ALA   4   4.677  -3.669   1.834
   34    HB2  ALA   4           HB2      ALA   4   4.711  -4.486   0.269
   35    HB3  ALA   4           HB3      ALA   4   3.607  -5.045   1.530
   36    H    SER   5           H        SER   5   3.066  -0.713   0.512
   37    HB2  SER   5           HB2      SER   5   5.209  -1.092  -2.502
   38    HB3  SER   5           HB3      SER   5   5.255   0.660  -2.689
   39    HB   BB9   6           HB       BB9   6   1.133  -1.355  -5.472
   40    H    THR   7           H        THR   7  -0.140   1.957  -2.648
   41    HA   THR   7           HA       THR   7  -2.495   2.112  -4.341
   42    HB   THR   7           HB       THR   7  -2.676   0.441  -2.250
   43    HG1  THR   7           HG1      THR   7  -4.982   0.924  -2.362
   44   HG21  THR   7          HG21      THR   7  -3.684   1.405  -0.330
   45   HG22  THR   7          HG22      THR   7  -3.799   2.990  -1.092
   46   HG23  THR   7          HG23      THR   7  -2.224   2.342  -0.639
   47    H    DBU   8           H1       DBU   8  -3.971   3.899  -3.422
   48    HB   DBU   8           HB1      DBU   8  -2.785   7.767  -3.581
   49    HG1  DBU   8           HG1      DBU   8  -2.228   5.824  -5.696
   50    HG2  DBU   8           HG2      DBU   8  -0.918   5.639  -4.529
   51    HG3  DBU   8           HG3      DBU   8  -1.189   7.198  -5.311
   52    HA   DCY   9           HA       DCY   9  -6.599   6.606  -0.748
   53    HB2  DCY   9           HB2      DCY   9  -5.602   8.429   0.335
   54    HB3  DCY   9           HB3      DCY   9  -4.104   7.515   0.654
   55    H    TS9  10           HN1      TS9  10  -4.946   4.022   0.567
   56    HA   TS9  10           HA       TS9  10  -6.627   4.243   2.974
   57    HG3  TS9  10           HG3      TS9  10  -4.754   1.744   1.395
   58   HG21  TS9  10          HG21      TS9  10  -6.941   1.863   4.083
   59   HG22  TS9  10          HG22      TS9  10  -7.746   0.799   2.930
   60   HG23  TS9  10          HG23      TS9  10  -8.317   2.455   3.153
   61    HG1  TS9  10           HG1      TS9  10  -6.551   2.665  -0.087
   62    HD2  TS9  10           HD2      TS9  10  -8.802   3.433   1.485
   63   HD11  TS9  10          HD11      TS9  10  -9.069   1.318   0.798
   64   HD12  TS9  10          HD12      TS9  10  -7.619   0.374   0.461
   65   HD13  TS9  10          HD13      TS9  10  -8.334   1.376  -0.804
   66    HB   BB9  11           HB       BB9  11  -2.602   3.772   6.091
   67    H    THR  12           H        THR  12  -1.977   1.435   2.243
   68    HA   THR  12           HA       THR  12   0.627   0.921   3.531
   69    HB   THR  12           HB       THR  12   0.719  -1.216   2.263
   70   HG21  THR  12          HG21      THR  12  -1.693  -0.841   4.046
   71   HG22  THR  12          HG22      THR  12  -0.056  -1.231   4.572
   72   HG23  THR  12          HG23      THR  12  -0.976  -2.394   3.618
   73    HB   BB9  13           HB       BB9  13   1.423   3.402  -1.300
   74    HC   BB9  13           HC       BB9  13   3.700   2.113  -1.548
   75    H    DSN  14           HN       DSN  14   4.405   2.395   0.683
   76    HA   DSN  14           H2       DSN  14   6.164   2.095  -0.826
   77    HB2  DSN  14           HB2      DSN  14   5.849  -0.840  -0.135
   78    HB3  DSN  14           HB3      DSN  14   7.053  -0.142  -1.220
   79    HB   BB9  15           HB       BB9  15   7.709   2.107   4.420
   80    H    DHA  16           H        DHA  16  10.085   0.455   0.969
   81    HB1  DHA  16           HB1      DHA  16  12.464   0.779   3.792
   82    HB2  DHA  16           HB2      DHA  16  13.848   0.044   2.776
   83    H    DHA  17           HN       DHA  17  14.281  -0.667   1.253
   84    HB1  DHA  17           HB1      DHA  17  12.757  -1.101  -2.093
   85    HB2  DHA  17           HB2      DHA  17  14.313  -1.885  -2.761
   86    HN1  NH2  18           HT1      DHA  17  17.301  -2.646  -1.364
   87    HN2  NH2  18           HT2      DHA  17  15.966  -2.420  -2.404
  Start of MODEL   12
    1    HC3  QUA   0           HC3      QUA   0  -0.573  -2.619  -2.123
    2    HC8  QUA   0           HC8      QUA   0  -5.621  -1.932   0.546
    3    H16  QUA   0           H16      QUA   0  -5.342   0.026  -0.915
    4   HC71  QUA   0          HC71      QUA   0  -7.596  -2.621  -0.957
    5    H13  QUA   0           H13      QUA   0  -3.028  -3.283  -4.744
    6    H15  QUA   0           H15      QUA   0  -1.034  -2.321  -4.830
    7    HC5  QUA   0           HC5      QUA   0  -4.977  -3.369  -4.111
    8   H141  QUA   0          H141      QUA   0  -3.366  -5.391  -3.579
    9   H142  QUA   0          H142      QUA   0  -1.670  -5.414  -3.096
   10   H143  QUA   0          H143      QUA   0  -2.105  -5.557  -4.800
   11    HC6  QUA   0           HC6      QUA   0  -7.122  -3.577  -3.187
   12    H    ILE   1           H        ILE   1  -5.510  -4.569  -0.396
   13    HA   ILE   1           HA       ILE   1  -7.165  -3.205   1.300
   14    HB   ILE   1           HB       ILE   1  -8.266  -5.189   2.391
   15   HG12  ILE   1          HG12      ILE   1  -7.768  -6.513  -0.286
   16   HG13  ILE   1          HG13      ILE   1  -6.897  -6.912   1.189
   17   HG21  ILE   1          HG21      ILE   1  -9.463  -3.518   1.010
   18   HG22  ILE   1          HG22      ILE   1 -10.210  -5.114   0.968
   19   HG23  ILE   1          HG23      ILE   1  -9.235  -4.560  -0.394
   20   HD11  ILE   1          HD11      ILE   1  -9.827  -7.298   0.645
   21   HD12  ILE   1          HD12      ILE   1  -9.072  -7.534   2.221
   22   HD13  ILE   1          HD13      ILE   1  -8.594  -8.542   0.855
   23    H    ALA   2           H        ALA   2  -4.764  -5.450   0.472
   24    HA   ALA   2           HA       ALA   2  -3.266  -4.888   2.819
   25    HB1  ALA   2           HB1      ALA   2  -4.180  -7.730   2.398
   26    HB2  ALA   2           HB2      ALA   2  -4.676  -6.666   3.714
   27    HB3  ALA   2           HB3      ALA   2  -2.998  -7.196   3.593
   28    H    DHA   3           H        DHA   3  -1.231  -4.795   2.251
   29    HB1  DHA   3           HB1      DHA   3  -0.585  -6.826  -0.764
   30    HB2  DHA   3           HB2      DHA   3   1.016  -5.937  -1.078
   31    H    ALA   4           H        ALA   4   1.889  -4.432  -0.755
   32    HA   ALA   4           HA       ALA   4   2.645  -2.613   1.404
   33    HB1  ALA   4           HB1      ALA   4   3.570  -4.997   1.617
   34    HB2  ALA   4           HB2      ALA   4   4.687  -3.637   1.803
   35    HB3  ALA   4           HB3      ALA   4   4.637  -4.541   0.287
   36    H    SER   5           H        SER   5   3.055  -0.706   0.511
   37    HB2  SER   5           HB2      SER   5   5.213  -1.116  -2.493
   38    HB3  SER   5           HB3      SER   5   5.287   0.637  -2.668
   39    HB   BB9   6           HB       BB9   6   1.162  -1.354  -5.483
   40    H    THR   7           H        THR   7  -0.095   2.007  -2.713
   41    HA   THR   7           HA       THR   7  -2.471   2.115  -4.375
   42    HB   THR   7           HB       THR   7  -2.629   0.438  -2.301
   43    HG1  THR   7           HG1      THR   7  -4.926   0.892  -2.377
   44   HG21  THR   7          HG21      THR   7  -2.136   2.321  -0.681
   45   HG22  THR   7          HG22      THR   7  -3.582   1.375  -0.346
   46   HG23  THR   7          HG23      THR   7  -3.725   2.969  -1.083
   47    H    DBU   8           H1       DBU   8  -3.976   3.868  -3.419
   48    HB   DBU   8           HB1      DBU   8  -2.876   7.765  -3.592
   49    HG1  DBU   8           HG1      DBU   8  -2.289   5.834  -5.711
   50    HG2  DBU   8           HG2      DBU   8  -0.963   5.690  -4.557
   51    HG3  DBU   8           HG3      DBU   8  -1.286   7.238  -5.339
   52    HA   DCY   9           HA       DCY   9  -6.641   6.511  -0.732
   53    HB2  DCY   9           HB2      DCY   9  -5.692   8.374   0.324
   54    HB3  DCY   9           HB3      DCY   9  -4.161   7.512   0.635
   55    H    TS9  10           HN1      TS9  10  -4.996   3.948   0.556
   56    HA   TS9  10           HA       TS9  10  -6.642   4.173   2.984
   57    HG3  TS9  10           HG3      TS9  10  -5.148   1.371   0.931
   58   HG21  TS9  10          HG21      TS9  10  -8.270   2.303   3.227
   59   HG22  TS9  10          HG22      TS9  10  -6.842   1.768   4.113
   60   HG23  TS9  10          HG23      TS9  10  -7.639   0.676   2.982
   61    HG1  TS9  10           HG1      TS9  10  -6.620   2.604  -0.061
   62    HD2  TS9  10           HD2      TS9  10  -8.793   3.592   0.232
   63   HD11  TS9  10          HD11      TS9  10  -7.633   0.296   0.493
   64   HD12  TS9  10          HD12      TS9  10  -8.425   1.306  -0.717
   65   HD13  TS9  10          HD13      TS9  10  -9.080   1.210   0.917
   66    HB   BB9  11           HB       BB9  11  -2.588   3.793   6.082
   67    H    THR  12           H        THR  12  -1.963   1.458   2.233
   68    HA   THR  12           HA       THR  12   0.638   0.926   3.522
   69    HB   THR  12           HB       THR  12   0.717  -1.205   2.245
   70   HG21  THR  12          HG21      THR  12  -0.057  -1.250   4.544
   71   HG22  THR  12          HG22      THR  12  -1.020  -2.370   3.579
   72   HG23  THR  12          HG23      THR  12  -1.685  -0.801   4.036
   73    HB   BB9  13           HB       BB9  13   1.473   3.431  -1.289
   74    HC   BB9  13           HC       BB9  13   3.733   2.107  -1.550
   75    H    DSN  14           HN       DSN  14   4.438   2.386   0.677
   76    HA   DSN  14           H2       DSN  14   6.213   2.046  -0.798
   77    HB2  DSN  14           HB2      DSN  14   5.826  -0.883  -0.115
   78    HB3  DSN  14           HB3      DSN  14   7.057  -0.208  -1.186
   79    HB   BB9  15           HB       BB9  15   7.624   1.875   4.509
   80    H    DHA  16           H        DHA  16  10.178   0.764   0.967
   81    HB1  DHA  16           HB1      DHA  16  12.454   0.897   3.888
   82    HB2  DHA  16           HB2      DHA  16  13.915   0.398   2.839
   83    H    DHA  17           HN       DHA  17  14.439  -0.089   1.260
   84    HB1  DHA  17           HB1      DHA  17  13.077  -0.114  -2.180
   85    HB2  DHA  17           HB2      DHA  17  14.696  -0.733  -2.874
   86    HN1  NH2  18           HT1      DHA  17  17.650  -1.573  -1.453
   87    HN2  NH2  18           HT2      DHA  17  16.355  -1.252  -2.516
  Start of MODEL   13
    1    HC3  QUA   0           HC3      QUA   0  -0.612  -2.638  -2.150
    2    HC8  QUA   0           HC8      QUA   0  -5.645  -1.999   0.557
    3    H16  QUA   0           H16      QUA   0  -5.412  -0.031  -0.855
    4   HC71  QUA   0          HC71      QUA   0  -7.626  -2.713  -0.929
    5    H13  QUA   0           H13      QUA   0  -3.072  -3.309  -4.760
    6    H15  QUA   0           H15      QUA   0  -1.103  -2.418  -4.971
    7    HC5  QUA   0           HC5      QUA   0  -5.025  -3.433  -4.107
    8   H141  QUA   0          H141      QUA   0  -2.240  -5.583  -4.856
    9   H142  QUA   0          H142      QUA   0  -3.391  -5.421  -3.530
   10   H143  QUA   0          H143      QUA   0  -1.660  -5.466  -3.194
   11    HC6  QUA   0           HC6      QUA   0  -7.160  -3.666  -3.164
   12    H    ILE   1           H        ILE   1  -5.516  -4.642  -0.384
   13    HA   ILE   1           HA       ILE   1  -7.181  -3.287   1.321
   14    HB   ILE   1           HB       ILE   1  -8.193  -5.305   2.452
   15   HG12  ILE   1          HG12      ILE   1  -7.776  -6.609  -0.246
   16   HG13  ILE   1          HG13      ILE   1  -6.797  -6.970   1.170
   17   HG21  ILE   1          HG21      ILE   1  -9.491  -3.674   1.148
   18   HG22  ILE   1          HG22      ILE   1 -10.169  -5.298   1.045
   19   HG23  ILE   1          HG23      ILE   1  -9.234  -4.647  -0.300
   20   HD11  ILE   1          HD11      ILE   1  -8.845  -7.704   2.342
   21   HD12  ILE   1          HD12      ILE   1  -8.472  -8.660   0.908
   22   HD13  ILE   1          HD13      ILE   1  -9.749  -7.447   0.849
   23    H    ALA   2           H        ALA   2  -4.761  -5.558   0.514
   24    HA   ALA   2           HA       ALA   2  -3.238  -4.885   2.823
   25    HB1  ALA   2           HB1      ALA   2  -2.904  -7.178   3.631
   26    HB2  ALA   2           HB2      ALA   2  -4.109  -7.749   2.476
   27    HB3  ALA   2           HB3      ALA   2  -4.584  -6.667   3.785
   28    H    DHA   3           H        DHA   3  -1.189  -4.807   2.274
   29    HB1  DHA   3           HB1      DHA   3  -0.548  -6.817  -0.756
   30    HB2  DHA   3           HB2      DHA   3   1.045  -5.914  -1.075
   31    H    ALA   4           H        ALA   4   1.901  -4.384  -0.759
   32    HA   ALA   4           HA       ALA   4   2.673  -2.589   1.412
   33    HB1  ALA   4           HB1      ALA   4   4.693  -3.630   1.833
   34    HB2  ALA   4           HB2      ALA   4   4.682  -4.490   0.291
   35    HB3  ALA   4           HB3      ALA   4   3.594  -4.994   1.588
   36    H    SER   5           H        SER   5   3.088  -0.676   0.520
   37    HB2  SER   5           HB2      SER   5   5.209  -1.088  -2.502
   38    HB3  SER   5           HB3      SER   5   5.249   0.661  -2.718
   39    HB   BB9   6           HB       BB9   6   1.104  -1.387  -5.437
   40    H    THR   7           H        THR   7  -0.126   1.955  -2.635
   41    HA   THR   7           HA       THR   7  -2.486   2.138  -4.313
   42    HB   THR   7           HB       THR   7  -2.674   0.462  -2.218
   43    HG1  THR   7           HG1      THR   7  -5.042   1.472  -2.285
   44   HG21  THR   7          HG21      THR   7  -3.799   3.015  -1.072
   45   HG22  THR   7          HG22      THR   7  -2.223   2.372  -0.614
   46   HG23  THR   7          HG23      THR   7  -3.680   1.432  -0.304
   47    H    DBU   8           H1       DBU   8  -3.922   3.950  -3.433
   48    HB   DBU   8           HB1      DBU   8  -2.678   7.796  -3.536
   49    HG1  DBU   8           HG1      DBU   8  -0.842   5.658  -4.502
   50    HG2  DBU   8           HG2      DBU   8  -1.117   7.212  -5.292
   51    HG3  DBU   8           HG3      DBU   8  -2.163   5.841  -5.658
   52    HA   DCY   9           HA       DCY   9  -6.506   6.702  -0.714
   53    HB2  DCY   9           HB2      DCY   9  -5.447   8.455   0.428
   54    HB3  DCY   9           HB3      DCY   9  -3.983   7.477   0.722
   55    H    TS9  10           HN1      TS9  10  -4.887   4.060   0.584
   56    HA   TS9  10           HA       TS9  10  -6.632   4.240   2.950
   57    HG3  TS9  10           HG3      TS9  10  -4.767   1.775   1.314
   58   HG21  TS9  10          HG21      TS9  10  -6.972   1.813   3.989
   59   HG22  TS9  10          HG22      TS9  10  -7.777   0.799   2.794
   60   HG23  TS9  10          HG23      TS9  10  -8.338   2.447   3.074
   61    HG1  TS9  10           HG1      TS9  10  -6.555   2.778  -0.143
   62    HD2  TS9  10           HD2      TS9  10  -7.910   4.364   0.169
   63   HD11  TS9  10          HD11      TS9  10  -8.282   1.491  -0.938
   64   HD12  TS9  10          HD12      TS9  10  -9.104   1.436   0.620
   65   HD13  TS9  10          HD13      TS9  10  -7.660   0.463   0.353
   66    HB   BB9  11           HB       BB9  11  -2.688   3.601   6.141
   67    H    THR  12           H        THR  12  -1.974   1.460   2.191
   68    HA   THR  12           HA       THR  12   0.612   0.903   3.501
   69    HB   THR  12           HB       THR  12   0.719  -1.209   2.180
   70   HG21  THR  12          HG21      THR  12  -1.696  -0.928   3.976
   71   HG22  THR  12          HG22      THR  12  -0.044  -1.237   4.511
   72   HG23  THR  12          HG23      THR  12  -0.898  -2.441   3.547
   73    HB   BB9  13           HB       BB9  13   1.459   3.470  -1.271
   74    HC   BB9  13           HC       BB9  13   3.697   2.131  -1.579
   75    H    DSN  14           HN       DSN  14   4.423   2.440   0.641
   76    HA   DSN  14           H2       DSN  14   6.162   2.130  -0.891
   77    HB2  DSN  14           HB2      DSN  14   5.872  -0.795  -0.146
   78    HB3  DSN  14           HB3      DSN  14   7.063  -0.108  -1.254
   79    HB   BB9  15           HB       BB9  15   7.741   1.727   4.420
   80    H    DHA  16           H        DHA  16  10.198   2.085   0.660
   81    HB1  DHA  16           HB1      DHA  16  12.593   2.186   3.479
   82    HB2  DHA  16           HB2      DHA  16  14.018   2.553   2.329
   83    H    DHA  17           HN       DHA  17  14.488   2.857   0.688
   84    HB1  DHA  17           HB1      DHA  17  12.907   2.929  -2.660
   85    HB2  DHA  17           HB2      DHA  17  14.533   3.345  -3.477
   86    HN1  NH2  18           HT1      DHA  17  17.660   3.849  -2.279
   87    HN2  NH2  18           HT2      DHA  17  16.263   3.667  -3.244
  Start of MODEL   14
    1    HC3  QUA   0           HC3      QUA   0  -0.463  -2.644  -2.055
    2    HC8  QUA   0           HC8      QUA   0  -5.583  -1.865   0.449
    3    H16  QUA   0           H16      QUA   0  -6.258  -0.600  -1.984
    4   HC71  QUA   0          HC71      QUA   0  -7.515  -2.566  -1.101
    5    H13  QUA   0           H13      QUA   0  -2.849  -3.301  -4.746
    6    H15  QUA   0           H15      QUA   0  -0.578  -3.745  -5.170
    7    HC5  QUA   0           HC5      QUA   0  -4.812  -3.344  -4.177
    8   H141  QUA   0          H141      QUA   0  -1.504  -5.426  -3.080
    9   H142  QUA   0          H142      QUA   0  -1.981  -5.578  -4.772
   10   H143  QUA   0          H143      QUA   0  -3.211  -5.395  -3.521
   11    HC6  QUA   0           HC6      QUA   0  -6.986  -3.526  -3.316
   12    H    ILE   1           H        ILE   1  -5.448  -4.519  -0.484
   13    HA   ILE   1           HA       ILE   1  -7.166  -3.149   1.163
   14    HB   ILE   1           HB       ILE   1  -8.207  -5.174   2.262
   15   HG12  ILE   1          HG12      ILE   1  -7.707  -6.467  -0.430
   16   HG13  ILE   1          HG13      ILE   1  -6.767  -6.830   1.013
   17   HG21  ILE   1          HG21      ILE   1 -10.148  -5.135   0.840
   18   HG22  ILE   1          HG22      ILE   1  -9.188  -4.559  -0.521
   19   HG23  ILE   1          HG23      ILE   1  -9.439  -3.522   0.884
   20   HD11  ILE   1          HD11      ILE   1  -8.863  -7.560   2.121
   21   HD12  ILE   1          HD12      ILE   1  -8.414  -8.528   0.717
   22   HD13  ILE   1          HD13      ILE   1  -9.700  -7.330   0.586
   23    H    ALA   2           H        ALA   2  -4.813  -5.569   0.473
   24    HA   ALA   2           HA       ALA   2  -3.303  -4.845   2.791
   25    HB1  ALA   2           HB1      ALA   2  -4.196  -7.705   2.457
   26    HB2  ALA   2           HB2      ALA   2  -4.725  -6.597   3.723
   27    HB3  ALA   2           HB3      ALA   2  -3.043  -7.117   3.655
   28    H    DHA   3           H        DHA   3  -1.240  -4.815   2.285
   29    HB1  DHA   3           HB1      DHA   3  -0.571  -6.868  -0.707
   30    HB2  DHA   3           HB2      DHA   3   1.032  -5.983  -1.015
   31    H    ALA   4           H        ALA   4   1.911  -4.496  -0.691
   32    HA   ALA   4           HA       ALA   4   2.612  -2.601   1.422
   33    HB1  ALA   4           HB1      ALA   4   4.607  -3.611   1.929
   34    HB2  ALA   4           HB2      ALA   4   4.704  -4.438   0.372
   35    HB3  ALA   4           HB3      ALA   4   3.578  -5.012   1.606
   36    H    SER   5           H        SER   5   3.019  -0.705   0.498
   37    HB2  SER   5           HB2      SER   5   5.118  -1.172  -2.546
   38    HB3  SER   5           HB3      SER   5   5.179   0.576  -2.768
   39    HB   BB9   6           HB       BB9   6   1.003  -1.455  -5.441
   40    H    THR   7           H        THR   7  -0.180   1.948  -2.692
   41    HA   THR   7           HA       THR   7  -2.572   2.083  -4.329
   42    HB   THR   7           HB       THR   7  -2.746   0.419  -2.258
   43    HG1  THR   7           HG1      THR   7  -4.987   2.053  -2.450
   44   HG21  THR   7          HG21      THR   7  -3.722   2.978  -0.996
   45   HG22  THR   7          HG22      THR   7  -2.146   2.273  -0.641
   46   HG23  THR   7          HG23      THR   7  -3.614   1.374  -0.272
   47    H    DBU   8           H1       DBU   8  -4.026   3.883  -3.390
   48    HB   DBU   8           HB1      DBU   8  -2.835   7.754  -3.549
   49    HG1  DBU   8           HG1      DBU   8  -2.290   5.792  -5.664
   50    HG2  DBU   8           HG2      DBU   8  -0.955   5.661  -4.518
   51    HG3  DBU   8           HG3      DBU   8  -1.283   7.200  -5.320
   52    HA   DCY   9           HA       DCY   9  -6.622   6.590  -0.689
   53    HB2  DCY   9           HB2      DCY   9  -5.605   8.400   0.401
   54    HB3  DCY   9           HB3      DCY   9  -4.106   7.477   0.693
   55    H    TS9  10           HN1      TS9  10  -4.955   4.000   0.605
   56    HA   TS9  10           HA       TS9  10  -6.640   4.198   3.010
   57    HG3  TS9  10           HG3      TS9  10  -5.754   0.445   2.218
   58   HG21  TS9  10          HG21      TS9  10  -8.327   2.390   3.158
   59   HG22  TS9  10          HG22      TS9  10  -6.953   1.813   4.101
   60   HG23  TS9  10          HG23      TS9  10  -7.735   0.744   2.937
   61    HG1  TS9  10           HG1      TS9  10  -6.543   2.689  -0.051
   62    HD2  TS9  10           HD2      TS9  10  -8.498   3.829   0.052
   63   HD11  TS9  10          HD11      TS9  10  -8.251   1.344  -0.830
   64   HD12  TS9  10          HD12      TS9  10  -9.015   1.216   0.753
   65   HD13  TS9  10          HD13      TS9  10  -7.523   0.337   0.424
   66    HB   BB9  11           HB       BB9  11  -2.615   3.752   6.133
   67    H    THR  12           H        THR  12  -1.944   1.487   2.248
   68    HA   THR  12           HA       THR  12   0.658   0.965   3.538
   69    HB   THR  12           HB       THR  12   0.748  -1.186   2.309
   70   HG21  THR  12          HG21      THR  12  -0.074  -1.147   4.615
   71   HG22  THR  12          HG22      THR  12  -0.932  -2.359   3.661
   72   HG23  THR  12          HG23      THR  12  -1.707  -0.819   4.035
   73    HB   BB9  13           HB       BB9  13   1.424   3.424  -1.305
   74    HC   BB9  13           HC       BB9  13   3.650   2.071  -1.632
   75    H    DSN  14           HN       DSN  14   4.425   2.398   0.568
   76    HA   DSN  14           H2       DSN  14   6.143   2.037  -0.972
   77    HB2  DSN  14           HB2      DSN  14   5.803  -0.874  -0.195
   78    HB3  DSN  14           HB3      DSN  14   6.996  -0.222  -1.322
   79    HB   BB9  15           HB       BB9  15   7.768   1.663   4.321
   80    H    DHA  16           H        DHA  16  10.202   1.795   0.532
   81    HB1  DHA  16           HB1      DHA  16  12.592   2.293   3.319
   82    HB2  DHA  16           HB2      DHA  16  14.033   2.388   2.137
   83    H    DHA  17           HN       DHA  17  14.528   2.310   0.482
   84    HB1  DHA  17           HB1      DHA  17  12.952   1.981  -2.853
   85    HB2  DHA  17           HB2      DHA  17  14.611   2.072  -3.703
   86    HN1  NH2  18           HT1      DHA  17  17.779   2.384  -2.561
   87    HN2  NH2  18           HT2      DHA  17  16.364   2.227  -3.503
  Start of MODEL   15
    1    HC3  QUA   0           HC3      QUA   0  -0.604  -2.572  -2.146
    2    HC8  QUA   0           HC8      QUA   0  -5.624  -1.943   0.593
    3    H16  QUA   0           H16      QUA   0  -5.373   0.066  -0.746
    4   HC71  QUA   0          HC71      QUA   0  -7.617  -2.587  -0.908
    5    H13  QUA   0           H13      QUA   0  -3.093  -3.179  -4.752
    6    H15  QUA   0           H15      QUA   0  -0.394  -3.644  -4.061
    7    HC5  QUA   0           HC5      QUA   0  -5.032  -3.267  -4.105
    8   H141  QUA   0          H141      QUA   0  -2.223  -5.452  -4.874
    9   H142  QUA   0          H142      QUA   0  -3.404  -5.307  -3.573
   10   H143  QUA   0          H143      QUA   0  -1.682  -5.347  -3.200
   11    HC6  QUA   0           HC6      QUA   0  -7.169  -3.491  -3.164
   12    H    ILE   1           H        ILE   1  -5.530  -4.552  -0.409
   13    HA   ILE   1           HA       ILE   1  -7.215  -3.245   1.318
   14    HB   ILE   1           HB       ILE   1  -8.207  -5.346   2.365
   15   HG12  ILE   1          HG12      ILE   1  -7.846  -6.442  -0.434
   16   HG13  ILE   1          HG13      ILE   1  -6.855  -6.921   0.939
   17   HG21  ILE   1          HG21      ILE   1  -9.308  -4.494  -0.311
   18   HG22  ILE   1          HG22      ILE   1  -9.506  -3.601   1.197
   19   HG23  ILE   1          HG23      ILE   1 -10.214  -5.206   1.025
   20   HD11  ILE   1          HD11      ILE   1  -8.893  -7.725   2.075
   21   HD12  ILE   1          HD12      ILE   1  -8.553  -8.568   0.564
   22   HD13  ILE   1          HD13      ILE   1  -9.817  -7.339   0.624
   23    H    ALA   2           H        ALA   2  -4.793  -5.485   0.456
   24    HA   ALA   2           HA       ALA   2  -3.272  -4.876   2.780
   25    HB1  ALA   2           HB1      ALA   2  -2.945  -7.178   3.550
   26    HB2  ALA   2           HB2      ALA   2  -4.131  -7.737   2.372
   27    HB3  ALA   2           HB3      ALA   2  -4.631  -6.684   3.696
   28    H    DHA   3           H        DHA   3  -1.210  -4.839   2.257
   29    HB1  DHA   3           HB1      DHA   3  -0.590  -6.779  -0.817
   30    HB2  DHA   3           HB2      DHA   3   1.013  -5.888  -1.118
   31    H    ALA   4           H        ALA   4   1.876  -4.374  -0.776
   32    HA   ALA   4           HA       ALA   4   2.680  -2.617   1.411
   33    HB1  ALA   4           HB1      ALA   4   4.697  -3.687   1.804
   34    HB2  ALA   4           HB2      ALA   4   4.647  -4.553   0.268
   35    HB3  ALA   4           HB3      ALA   4   3.568  -5.030   1.583
   36    H    SER   5           H        SER   5   3.100  -0.703   0.520
   37    HB2  SER   5           HB2      SER   5   5.248  -1.130  -2.483
   38    HB3  SER   5           HB3      SER   5   5.311   0.619  -2.688
   39    HB   BB9   6           HB       BB9   6   1.190  -1.344  -5.481
   40    H    THR   7           H        THR   7  -0.123   1.870  -2.572
   41    HA   THR   7           HA       THR   7  -2.506   2.013  -4.234
   42    HB   THR   7           HB       THR   7  -2.607   0.342  -2.131
   43    HG1  THR   7           HG1      THR   7  -4.284   0.657  -3.639
   44   HG21  THR   7          HG21      THR   7  -3.760   2.880  -0.976
   45   HG22  THR   7          HG22      THR   7  -2.176   2.246  -0.532
   46   HG23  THR   7          HG23      THR   7  -3.625   1.299  -0.207
   47    H    DBU   8           H1       DBU   8  -3.924   3.819  -3.485
   48    HB   DBU   8           HB1      DBU   8  -2.745   7.679  -3.549
   49    HG1  DBU   8           HG1      DBU   8  -1.104   7.109  -5.237
   50    HG2  DBU   8           HG2      DBU   8  -2.130   5.734  -5.648
   51    HG3  DBU   8           HG3      DBU   8  -0.854   5.552  -4.443
   52    HA   DCY   9           HA       DCY   9  -6.637   6.494  -0.821
   53    HB2  DCY   9           HB2      DCY   9  -5.690   8.342   0.264
   54    HB3  DCY   9           HB3      DCY   9  -4.188   7.453   0.628
   55    H    TS9  10           HN1      TS9  10  -4.959   3.960   0.573
   56    HA   TS9  10           HA       TS9  10  -6.639   4.215   2.978
   57    HG3  TS9  10           HG3      TS9  10  -5.568   0.928   1.014
   58   HG21  TS9  10          HG21      TS9  10  -6.935   1.860   4.137
   59   HG22  TS9  10          HG22      TS9  10  -7.742   0.760   3.019
   60   HG23  TS9  10          HG23      TS9  10  -8.331   2.411   3.212
   61    HG1  TS9  10           HG1      TS9  10  -6.624   2.604  -0.049
   62    HD2  TS9  10           HD2      TS9  10  -9.057   3.346   0.603
   63   HD11  TS9  10          HD11      TS9  10  -9.127   1.259   0.860
   64   HD12  TS9  10          HD12      TS9  10  -7.674   0.303   0.576
   65   HD13  TS9  10          HD13      TS9  10  -8.368   1.264  -0.731
   66    HB   BB9  11           HB       BB9  11  -2.585   3.784   6.062
   67    H    THR  12           H        THR  12  -1.949   1.466   2.200
   68    HA   THR  12           HA       THR  12   0.644   0.938   3.511
   69    HB   THR  12           HB       THR  12   0.739  -1.193   2.221
   70   HG21  THR  12          HG21      THR  12  -0.964  -2.372   3.576
   71   HG22  THR  12          HG22      THR  12  -1.650  -0.813   4.034
   72   HG23  THR  12          HG23      THR  12  -0.012  -1.237   4.532
   73    HB   BB9  13           HB       BB9  13   1.519   3.446  -1.289
   74    HC   BB9  13           HC       BB9  13   3.757   2.101  -1.567
   75    H    DSN  14           HN       DSN  14   4.477   2.409   0.651
   76    HA   DSN  14           H2       DSN  14   6.224   2.065  -0.864
   77    HB2  DSN  14           HB2      DSN  14   5.871  -0.851  -0.111
   78    HB3  DSN  14           HB3      DSN  14   7.095  -0.193  -1.201
   79    HB   BB9  15           HB       BB9  15   7.747   1.971   4.427
   80    H    DHA  16           H        DHA  16  10.286   1.099   0.805
   81    HB1  DHA  16           HB1      DHA  16  12.597   1.234   3.699
   82    HB2  DHA  16           HB2      DHA  16  14.079   0.968   2.596
   83    H    DHA  17           HN       DHA  17  14.629   0.752   0.976
   84    HB1  DHA  17           HB1      DHA  17  13.177   0.463  -2.419
   85    HB2  DHA  17           HB2      DHA  17  14.865   0.217  -3.176
   86    HN1  NH2  18           HT1      DHA  17  17.988   0.098  -1.878
   87    HN2  NH2  18           HT2      DHA  17  16.610   0.096  -2.887
  Start of MODEL   16
    1    HC3  QUA   0           HC3      QUA   0  -0.529  -2.612  -2.103
    2    HC8  QUA   0           HC8      QUA   0  -5.616  -1.999   0.512
    3    H16  QUA   0           H16      QUA   0  -5.502   0.027  -0.566
    4   HC71  QUA   0          HC71      QUA   0  -7.567  -2.677  -1.029
    5    H13  QUA   0           H13      QUA   0  -2.950  -3.275  -4.759
    6    H15  QUA   0           H15      QUA   0  -0.979  -2.839  -5.355
    7    HC5  QUA   0           HC5      QUA   0  -4.898  -3.383  -4.151
    8   H141  QUA   0          H141      QUA   0  -3.262  -5.397  -3.595
    9   H142  QUA   0          H142      QUA   0  -1.562  -5.401  -3.131
   10   H143  QUA   0          H143      QUA   0  -2.011  -5.535  -4.831
   11    HC6  QUA   0           HC6      QUA   0  -7.053  -3.616  -3.259
   12    H    ILE   1           H        ILE   1  -5.481  -4.623  -0.451
   13    HA   ILE   1           HA       ILE   1  -7.228  -3.296   1.212
   14    HB   ILE   1           HB       ILE   1  -8.158  -5.411   2.305
   15   HG12  ILE   1          HG12      ILE   1  -7.817  -6.551  -0.472
   16   HG13  ILE   1          HG13      ILE   1  -6.723  -6.932   0.853
   17   HG21  ILE   1          HG21      ILE   1  -9.520  -3.741   1.133
   18   HG22  ILE   1          HG22      ILE   1 -10.154  -5.372   0.921
   19   HG23  ILE   1          HG23      ILE   1  -9.254  -4.599  -0.385
   20   HD11  ILE   1          HD11      ILE   1  -8.622  -7.843   2.121
   21   HD12  ILE   1          HD12      ILE   1  -8.355  -8.680   0.592
   22   HD13  ILE   1          HD13      ILE   1  -9.672  -7.519   0.742
   23    H    ALA   2           H        ALA   2  -4.744  -5.529   0.473
   24    HA   ALA   2           HA       ALA   2  -3.259  -4.803   2.785
   25    HB1  ALA   2           HB1      ALA   2  -4.643  -6.554   3.775
   26    HB2  ALA   2           HB2      ALA   2  -2.953  -7.052   3.695
   27    HB3  ALA   2           HB3      ALA   2  -4.113  -7.683   2.527
   28    H    DHA   3           H        DHA   3  -1.191  -4.779   2.274
   29    HB1  DHA   3           HB1      DHA   3  -0.568  -6.817  -0.741
   30    HB2  DHA   3           HB2      DHA   3   1.040  -5.942  -1.059
   31    H    ALA   4           H        ALA   4   1.922  -4.448  -0.737
   32    HA   ALA   4           HA       ALA   4   2.685  -2.611   1.403
   33    HB1  ALA   4           HB1      ALA   4   4.689  -4.513   0.273
   34    HB2  ALA   4           HB2      ALA   4   3.620  -5.003   1.589
   35    HB3  ALA   4           HB3      ALA   4   4.720  -3.633   1.805
   36    H    SER   5           H        SER   5   3.054  -0.704   0.492
   37    HB2  SER   5           HB2      SER   5   5.165  -1.111  -2.548
   38    HB3  SER   5           HB3      SER   5   5.208   0.639  -2.750
   39    HB   BB9   6           HB       BB9   6   1.041  -1.392  -5.457
   40    H    THR   7           H        THR   7  -0.194   1.900  -2.602
   41    HA   THR   7           HA       THR   7  -2.587   2.063  -4.242
   42    HB   THR   7           HB       THR   7  -2.695   0.430  -2.080
   43    HG1  THR   7           HG1      THR   7  -4.867   2.078  -2.907
   44   HG21  THR   7          HG21      THR   7  -3.898   3.004  -1.059
   45   HG22  THR   7          HG22      THR   7  -2.326   2.397  -0.542
   46   HG23  THR   7          HG23      THR   7  -3.780   1.454  -0.226
   47    H    DBU   8           H1       DBU   8  -3.986   3.900  -3.427
   48    HB   DBU   8           HB1      DBU   8  -2.733   7.736  -3.595
   49    HG1  DBU   8           HG1      DBU   8  -1.180   7.107  -5.344
   50    HG2  DBU   8           HG2      DBU   8  -2.261   5.761  -5.699
   51    HG3  DBU   8           HG3      DBU   8  -0.937   5.549  -4.551
   52    HA   DCY   9           HA       DCY   9  -6.521   6.709  -0.696
   53    HB2  DCY   9           HB2      DCY   9  -5.431   8.469   0.409
   54    HB3  DCY   9           HB3      DCY   9  -3.971   7.485   0.692
   55    H    TS9  10           HN1      TS9  10  -4.885   4.078   0.604
   56    HA   TS9  10           HA       TS9  10  -6.627   4.264   2.970
   57    HG3  TS9  10           HG3      TS9  10  -5.662   0.895   0.981
   58   HG21  TS9  10          HG21      TS9  10  -7.774   0.824   2.821
   59   HG22  TS9  10          HG22      TS9  10  -8.335   2.475   3.090
   60   HG23  TS9  10          HG23      TS9  10  -6.972   1.843   4.014
   61    HG1  TS9  10           HG1      TS9  10  -6.542   2.810  -0.117
   62    HD2  TS9  10           HD2      TS9  10  -8.373   4.069   0.001
   63   HD11  TS9  10          HD11      TS9  10  -7.597   0.473   0.347
   64   HD12  TS9  10          HD12      TS9  10  -8.249   1.501  -0.929
   65   HD13  TS9  10          HD13      TS9  10  -9.066   1.406   0.632
   66    HB   BB9  11           HB       BB9  11  -2.686   3.630   6.166
   67    H    THR  12           H        THR  12  -1.957   1.507   2.208
   68    HA   THR  12           HA       THR  12   0.629   0.950   3.515
   69    HB   THR  12           HB       THR  12   0.722  -1.199   2.274
   70   HG21  THR  12          HG21      THR  12  -1.718  -0.846   4.022
   71   HG22  THR  12          HG22      THR  12  -0.078  -1.162   4.589
   72   HG23  THR  12          HG23      THR  12  -0.936  -2.379   3.644
   73    HB   BB9  13           HB       BB9  13   1.400   3.399  -1.337
   74    HC   BB9  13           HC       BB9  13   3.675   2.102  -1.598
   75    H    DSN  14           HN       DSN  14   4.284   0.884   0.951
   76    HA   DSN  14           H2       DSN  14   6.144   2.092  -0.901
   77    HB2  DSN  14           HB2      DSN  14   5.841  -0.842  -0.195
   78    HB3  DSN  14           HB3      DSN  14   7.028  -0.146  -1.300
   79    HB   BB9  15           HB       BB9  15   7.688   1.637   4.408
   80    H    DHA  16           H        DHA  16  10.194   1.867   0.671
   81    HB1  DHA  16           HB1      DHA  16  12.518   2.323   3.520
   82    HB2  DHA  16           HB2      DHA  16  13.980   2.479   2.371
   83    H    DHA  17           HN       DHA  17  14.504   2.487   0.728
   84    HB1  DHA  17           HB1      DHA  17  13.043   1.991  -2.639
   85    HB2  DHA  17           HB2      DHA  17  14.699   2.265  -3.456
   86    HN1  NH2  18           HT1      DHA  17  17.783   2.975  -2.247
   87    HN2  NH2  18           HT2      DHA  17  16.421   2.628  -3.218
  Start of MODEL   17
    1    HC3  QUA   0           HC3      QUA   0  -0.541  -2.650  -2.098
    2    HC8  QUA   0           HC8      QUA   0  -5.626  -2.031   0.517
    3    H16  QUA   0           H16      QUA   0  -5.451  -0.028  -0.703
    4   HC71  QUA   0          HC71      QUA   0  -7.575  -2.748  -1.011
    5    H13  QUA   0           H13      QUA   0  -2.958  -3.349  -4.746
    6    H15  QUA   0           H15      QUA   0  -0.964  -3.029  -5.380
    7    HC5  QUA   0           HC5      QUA   0  -4.909  -3.458  -4.135
    8   H141  QUA   0          H141      QUA   0  -1.984  -5.603  -4.797
    9   H142  QUA   0          H142      QUA   0  -3.266  -5.466  -3.593
   10   H143  QUA   0          H143      QUA   0  -1.577  -5.455  -3.087
   11    HC6  QUA   0           HC6      QUA   0  -7.062  -3.697  -3.235
   12    H    ILE   1           H        ILE   1  -5.466  -4.665  -0.421
   13    HA   ILE   1           HA       ILE   1  -7.175  -3.331   1.248
   14    HB   ILE   1           HB       ILE   1  -8.264  -5.320   2.319
   15   HG12  ILE   1          HG12      ILE   1  -7.620  -6.668  -0.317
   16   HG13  ILE   1          HG13      ILE   1  -6.836  -7.041   1.213
   17   HG21  ILE   1          HG21      ILE   1  -9.178  -4.794  -0.504
   18   HG22  ILE   1          HG22      ILE   1  -9.435  -3.689   0.846
   19   HG23  ILE   1          HG23      ILE   1 -10.171  -5.292   0.866
   20   HD11  ILE   1          HD11      ILE   1  -8.477  -8.702   0.820
   21   HD12  ILE   1          HD12      ILE   1  -9.711  -7.493   0.469
   22   HD13  ILE   1          HD13      ILE   1  -9.086  -7.663   2.109
   23    H    ALA   2           H        ALA   2  -4.733  -5.566   0.469
   24    HA   ALA   2           HA       ALA   2  -3.251  -4.920   2.805
   25    HB1  ALA   2           HB1      ALA   2  -4.621  -6.685   3.762
   26    HB2  ALA   2           HB2      ALA   2  -2.946  -7.218   3.623
   27    HB3  ALA   2           HB3      ALA   2  -4.148  -7.777   2.460
   28    H    DHA   3           H        DHA   3  -1.204  -4.834   2.256
   29    HB1  DHA   3           HB1      DHA   3  -0.557  -6.863  -0.760
   30    HB2  DHA   3           HB2      DHA   3   1.039  -5.966  -1.079
   31    H    ALA   4           H        ALA   4   1.914  -4.470  -0.749
   32    HA   ALA   4           HA       ALA   4   2.655  -2.632   1.402
   33    HB1  ALA   4           HB1      ALA   4   4.688  -3.646   1.816
   34    HB2  ALA   4           HB2      ALA   4   4.682  -4.508   0.274
   35    HB3  ALA   4           HB3      ALA   4   3.605  -5.024   1.575
   36    H    SER   5           H        SER   5   3.038  -0.718   0.507
   37    HB2  SER   5           HB2      SER   5   5.142  -1.117  -2.545
   38    HB3  SER   5           HB3      SER   5   5.208   0.635  -2.723
   39    HB   BB9   6           HB       BB9   6   1.026  -1.353  -5.438
   40    H    THR   7           H        THR   7  -0.148   2.039  -2.669
   41    HA   THR   7           HA       THR   7  -2.547   2.161  -4.299
   42    HB   THR   7           HB       THR   7  -2.702   0.528  -2.190
   43    HG1  THR   7           HG1      THR   7  -4.866   0.709  -2.486
   44   HG21  THR   7          HG21      THR   7  -2.137   2.436  -0.619
   45   HG22  THR   7          HG22      THR   7  -3.589   1.520  -0.233
   46   HG23  THR   7          HG23      THR   7  -3.725   3.102  -0.999
   47    H    DBU   8           H1       DBU   8  -3.988   3.971  -3.413
   48    HB   DBU   8           HB1      DBU   8  -2.816   7.842  -3.587
   49    HG1  DBU   8           HG1      DBU   8  -0.950   5.728  -4.552
   50    HG2  DBU   8           HG2      DBU   8  -1.254   7.273  -5.347
   51    HG3  DBU   8           HG3      DBU   8  -2.281   5.884  -5.699
   52    HA   DCY   9           HA       DCY   9  -6.593   6.694  -0.713
   53    HB2  DCY   9           HB2      DCY   9  -5.562   8.488   0.392
   54    HB3  DCY   9           HB3      DCY   9  -4.072   7.551   0.681
   55    H    TS9  10           HN1      TS9  10  -4.932   4.087   0.574
   56    HA   TS9  10           HA       TS9  10  -6.622   4.274   2.977
   57    HG3  TS9  10           HG3      TS9  10  -5.650   0.861   1.052
   58   HG21  TS9  10          HG21      TS9  10  -6.936   1.879   4.053
   59   HG22  TS9  10          HG22      TS9  10  -7.725   0.823   2.884
   60   HG23  TS9  10          HG23      TS9  10  -8.313   2.469   3.124
   61    HG1  TS9  10           HG1      TS9  10  -6.539   2.761  -0.098
   62    HD2  TS9  10           HD2      TS9  10  -8.927   3.394   1.289
   63   HD11  TS9  10          HD11      TS9  10  -8.294   1.460  -0.856
   64   HD12  TS9  10          HD12      TS9  10  -9.037   1.351   0.739
   65   HD13  TS9  10          HD13      TS9  10  -7.570   0.438   0.387
   66    HB   BB9  11           HB       BB9  11  -2.581   3.810   6.077
   67    H    THR  12           H        THR  12  -1.980   1.444   2.242
   68    HA   THR  12           HA       THR  12   0.614   0.910   3.542
   69    HB   THR  12           HB       THR  12   0.700  -1.222   2.271
   70   HG21  THR  12          HG21      THR  12  -1.728  -0.823   4.029
   71   HG22  THR  12          HG22      THR  12  -0.102  -1.239   4.568
   72   HG23  THR  12          HG23      THR  12  -1.029  -2.385   3.602
   73    HB   BB9  13           HB       BB9  13   1.477   3.466  -1.229
   74    HC   BB9  13           HC       BB9  13   3.696   2.102  -1.555
   75    H    DSN  14           HN       DSN  14   4.444   2.370   0.662
   76    HA   DSN  14           H2       DSN  14   6.179   2.045  -0.866
   77    HB2  DSN  14           HB2      DSN  14   5.824  -0.888  -0.190
   78    HB3  DSN  14           HB3      DSN  14   7.019  -0.201  -1.292
   79    HB   BB9  15           HB       BB9  15   7.805   1.957   4.359
   80    H    DHA  16           H        DHA  16  10.107   0.397   0.817
   81    HB1  DHA  16           HB1      DHA  16  12.461   0.315   3.677
   82    HB2  DHA  16           HB2      DHA  16  13.851  -0.283   2.582
   83    H    DHA  17           HN       DHA  17  14.314  -0.713   0.969
   84    HB1  DHA  17           HB1      DHA  17  12.751  -0.923  -2.385
   85    HB2  DHA  17           HB2      DHA  17  14.354  -1.497  -3.152
   86    HN1  NH2  18           HT1      DHA  17  17.439  -2.087  -1.895
   87    HN2  NH2  18           HT2      DHA  17  16.055  -1.907  -2.879
  Start of MODEL   18
    1    HC3  QUA   0           HC3      QUA   0  -0.554  -2.557  -2.106
    2    HC8  QUA   0           HC8      QUA   0  -5.623  -1.962   0.546
    3    H16  QUA   0           H16      QUA   0  -5.616   0.073  -0.381
    4   HC71  QUA   0          HC71      QUA   0  -7.589  -2.611  -0.995
    5    H13  QUA   0           H13      QUA   0  -2.990  -3.177  -4.756
    6    H15  QUA   0           H15      QUA   0  -0.817  -2.171  -4.230
    7    HC5  QUA   0           HC5      QUA   0  -4.938  -3.293  -4.137
    8   H141  QUA   0          H141      QUA   0  -2.092  -5.444  -4.867
    9   H142  QUA   0          H142      QUA   0  -3.314  -5.311  -3.603
   10   H143  QUA   0          H143      QUA   0  -1.602  -5.341  -3.176
   11    HC6  QUA   0           HC6      QUA   0  -7.090  -3.528  -3.236
   12    H    ILE   1           H        ILE   1  -5.513  -4.577  -0.455
   13    HA   ILE   1           HA       ILE   1  -7.208  -3.250   1.248
   14    HB   ILE   1           HB       ILE   1  -8.240  -5.298   2.310
   15   HG12  ILE   1          HG12      ILE   1  -7.761  -6.532  -0.412
   16   HG13  ILE   1          HG13      ILE   1  -6.825  -6.934   1.022
   17   HG21  ILE   1          HG21      ILE   1  -9.513  -3.632   1.020
   18   HG22  ILE   1          HG22      ILE   1 -10.193  -5.252   0.877
   19   HG23  ILE   1          HG23      ILE   1  -9.239  -4.577  -0.443
   20   HD11  ILE   1          HD11      ILE   1  -8.484  -8.612   0.689
   21   HD12  ILE   1          HD12      ILE   1  -9.761  -7.402   0.585
   22   HD13  ILE   1          HD13      ILE   1  -8.925  -7.671   2.114
   23    H    ALA   2           H        ALA   2  -4.803  -5.528   0.427
   24    HA   ALA   2           HA       ALA   2  -3.287  -4.904   2.756
   25    HB1  ALA   2           HB1      ALA   2  -2.982  -7.205   3.535
   26    HB2  ALA   2           HB2      ALA   2  -4.162  -7.760   2.348
   27    HB3  ALA   2           HB3      ALA   2  -4.668  -6.700   3.665
   28    H    DHA   3           H        DHA   3  -1.243  -4.824   2.204
   29    HB1  DHA   3           HB1      DHA   3  -0.617  -6.795  -0.854
   30    HB2  DHA   3           HB2      DHA   3   0.993  -5.916  -1.150
   31    H    ALA   4           H        ALA   4   1.885  -4.437  -0.788
   32    HA   ALA   4           HA       ALA   4   2.652  -2.656   1.398
   33    HB1  ALA   4           HB1      ALA   4   3.554  -5.084   1.525
   34    HB2  ALA   4           HB2      ALA   4   4.641  -3.724   1.841
   35    HB3  ALA   4           HB3      ALA   4   4.672  -4.537   0.274
   36    H    SER   5           H        SER   5   3.056  -0.742   0.517
   37    HB2  SER   5           HB2      SER   5   5.212  -1.144  -2.494
   38    HB3  SER   5           HB3      SER   5   5.299   0.608  -2.656
   39    HB   BB9   6           HB       BB9   6   1.156  -1.315  -5.479
   40    H    THR   7           H        THR   7  -0.145   1.941  -2.602
   41    HA   THR   7           HA       THR   7  -2.560   1.989  -4.232
   42    HB   THR   7           HB       THR   7  -2.599   0.408  -2.058
   43    HG1  THR   7           HG1      THR   7  -5.000   1.594  -2.177
   44   HG21  THR   7          HG21      THR   7  -3.568   1.424  -0.151
   45   HG22  THR   7          HG22      THR   7  -3.789   2.960  -0.983
   46   HG23  THR   7          HG23      THR   7  -2.169   2.411  -0.562
   47    H    DBU   8           H1       DBU   8  -4.035   3.773  -3.404
   48    HB   DBU   8           HB1      DBU   8  -2.967   7.668  -3.685
   49    HG1  DBU   8           HG1      DBU   8  -2.356   5.692  -5.747
   50    HG2  DBU   8           HG2      DBU   8  -1.047   5.556  -4.572
   51    HG3  DBU   8           HG3      DBU   8  -1.344   7.092  -5.389
   52    HA   DCY   9           HA       DCY   9  -6.738   6.463  -0.803
   53    HB2  DCY   9           HB2      DCY   9  -5.806   8.358   0.211
   54    HB3  DCY   9           HB3      DCY   9  -4.272   7.513   0.553
   55    H    TS9  10           HN1      TS9  10  -4.950   4.002   0.585
   56    HA   TS9  10           HA       TS9  10  -6.606   4.226   3.009
   57    HG3  TS9  10           HG3      TS9  10  -5.163   1.332   0.990
   58   HG21  TS9  10          HG21      TS9  10  -6.787   1.841   4.185
   59   HG22  TS9  10          HG22      TS9  10  -7.605   0.737   3.082
   60   HG23  TS9  10          HG23      TS9  10  -8.219   2.376   3.309
   61    HG1  TS9  10           HG1      TS9  10  -6.606   2.598  -0.005
   62    HD2  TS9  10           HD2      TS9  10  -8.995   3.218   1.341
   63   HD11  TS9  10          HD11      TS9  10  -9.024   1.161   1.018
   64   HD12  TS9  10          HD12      TS9  10  -7.558   0.278   0.599
   65   HD13  TS9  10          HD13      TS9  10  -8.384   1.243  -0.624
   66    HB   BB9  11           HB       BB9  11  -2.480   3.964   6.020
   67    H    THR  12           H        THR  12  -1.954   1.449   2.273
   68    HA   THR  12           HA       THR  12   0.656   0.934   3.547
   69    HB   THR  12           HB       THR  12   0.710  -1.211   2.298
   70   HG21  THR  12          HG21      THR  12  -1.638  -0.692   4.123
   71   HG22  THR  12          HG22      THR  12  -0.043  -1.304   4.567
   72   HG23  THR  12          HG23      THR  12  -1.137  -2.305   3.612
   73    HB   BB9  13           HB       BB9  13   1.506   3.401  -1.282
   74    HC   BB9  13           HC       BB9  13   3.771   2.081  -1.517
   75    H    DSN  14           HN       DSN  14   4.471   2.330   0.718
   76    HA   DSN  14           H2       DSN  14   6.239   1.997  -0.768
   77    HB2  DSN  14           HB2      DSN  14   5.840  -0.937  -0.119
   78    HB3  DSN  14           HB3      DSN  14   7.069  -0.256  -1.187
   79    HB   BB9  15           HB       BB9  15   7.646   1.519   4.561
   80    H    DHA  16           H        DHA  16  10.258   1.308   0.894
   81    HB1  DHA  16           HB1      DHA  16  12.540   1.718   3.781
   82    HB2  DHA  16           HB2      DHA  16  14.043   1.594   2.681
   83    H    DHA  17           HN       DHA  17  14.612   1.336   1.068
   84    HB1  DHA  17           HB1      DHA  17  13.188   1.085  -2.338
   85    HB2  DHA  17           HB2      DHA  17  14.886   0.905  -3.094
   86    HN1  NH2  18           HT1      DHA  17  18.001   0.794  -1.779
   87    HN2  NH2  18           HT2      DHA  17  16.631   0.808  -2.796
  Start of MODEL   19
    1    HC3  QUA   0           HC3      QUA   0  -0.594  -2.581  -2.141
    2    HC8  QUA   0           HC8      QUA   0  -5.625  -1.935   0.576
    3    H16  QUA   0           H16      QUA   0  -7.026  -0.623  -1.083
    4   HC71  QUA   0          HC71      QUA   0  -7.610  -2.611  -0.920
    5    H13  QUA   0           H13      QUA   0  -3.069  -3.176  -4.759
    6    H15  QUA   0           H15      QUA   0  -1.096  -2.792  -5.381
    7    HC5  QUA   0           HC5      QUA   0  -5.015  -3.287  -4.113
    8   H141  QUA   0          H141      QUA   0  -3.416  -5.308  -3.614
    9   H142  QUA   0          H142      QUA   0  -1.703  -5.365  -3.197
   10   H143  QUA   0          H143      QUA   0  -2.202  -5.455  -4.886
   11    HC6  QUA   0           HC6      QUA   0  -7.153  -3.517  -3.174
   12    H    ILE   1           H        ILE   1  -5.502  -4.550  -0.403
   13    HA   ILE   1           HA       ILE   1  -7.166  -3.240   1.318
   14    HB   ILE   1           HB       ILE   1  -8.283  -5.250   2.349
   15   HG12  ILE   1          HG12      ILE   1  -7.704  -6.489  -0.356
   16   HG13  ILE   1          HG13      ILE   1  -6.945  -6.969   1.157
   17   HG21  ILE   1          HG21      ILE   1  -9.441  -3.522   0.981
   18   HG22  ILE   1          HG22      ILE   1 -10.221  -5.103   0.948
   19   HG23  ILE   1          HG23      ILE   1  -9.248  -4.571  -0.423
   20   HD11  ILE   1          HD11      ILE   1  -9.227  -7.547   2.007
   21   HD12  ILE   1          HD12      ILE   1  -8.641  -8.546   0.679
   22   HD13  ILE   1          HD13      ILE   1  -9.827  -7.280   0.370
   23    H    ALA   2           H        ALA   2  -4.742  -5.429   0.440
   24    HA   ALA   2           HA       ALA   2  -3.255  -4.906   2.796
   25    HB1  ALA   2           HB1      ALA   2  -2.968  -7.226   3.540
   26    HB2  ALA   2           HB2      ALA   2  -4.159  -7.749   2.349
   27    HB3  ALA   2           HB3      ALA   2  -4.646  -6.703   3.683
   28    H    DHA   3           H        DHA   3  -1.199  -4.861   2.274
   29    HB1  DHA   3           HB1      DHA   3  -0.557  -6.802  -0.793
   30    HB2  DHA   3           HB2      DHA   3   1.042  -5.903  -1.091
   31    H    ALA   4           H        ALA   4   1.892  -4.384  -0.751
   32    HA   ALA   4           HA       ALA   4   2.666  -2.601   1.427
   33    HB1  ALA   4           HB1      ALA   4   3.584  -5.043   1.543
   34    HB2  ALA   4           HB2      ALA   4   4.638  -3.667   1.904
   35    HB3  ALA   4           HB3      ALA   4   4.718  -4.454   0.325
   36    H    SER   5           H        SER   5   3.081  -0.688   0.525
   37    HB2  SER   5           HB2      SER   5   5.212  -1.124  -2.491
   38    HB3  SER   5           HB3      SER   5   5.262   0.623  -2.711
   39    HB   BB9   6           HB       BB9   6   1.135  -1.405  -5.450
   40    H    THR   7           H        THR   7  -0.134   1.886  -2.613
   41    HA   THR   7           HA       THR   7  -2.512   2.046  -4.276
   42    HB   THR   7           HB       THR   7  -2.660   0.346  -2.219
   43    HG1  THR   7           HG1      THR   7  -4.448   0.489  -3.420
   44   HG21  THR   7          HG21      THR   7  -3.576   1.257  -0.242
   45   HG22  THR   7          HG22      THR   7  -3.746   2.858  -0.960
   46   HG23  THR   7          HG23      THR   7  -2.145   2.223  -0.588
   47    H    DBU   8           H1       DBU   8  -3.935   3.855  -3.475
   48    HB   DBU   8           HB1      DBU   8  -2.715   7.707  -3.531
   49    HG1  DBU   8           HG1      DBU   8  -0.831   5.587  -4.441
   50    HG2  DBU   8           HG2      DBU   8  -1.098   7.137  -5.241
   51    HG3  DBU   8           HG3      DBU   8  -2.119   5.755  -5.637
   52    HA   DCY   9           HA       DCY   9  -6.605   6.549  -0.800
   53    HB2  DCY   9           HB2      DCY   9  -5.628   8.369   0.308
   54    HB3  DCY   9           HB3      DCY   9  -4.134   7.456   0.648
   55    H    TS9  10           HN1      TS9  10  -4.899   4.008   0.594
   56    HA   TS9  10           HA       TS9  10  -6.625   4.217   2.973
   57    HG3  TS9  10           HG3      TS9  10  -5.266   0.888   2.691
   58   HG21  TS9  10          HG21      TS9  10  -8.306   2.408   3.176
   59   HG22  TS9  10          HG22      TS9  10  -6.917   1.819   4.087
   60   HG23  TS9  10          HG23      TS9  10  -7.730   0.759   2.937
   61    HG1  TS9  10           HG1      TS9  10  -6.581   2.654  -0.080
   62    HD2  TS9  10           HD2      TS9  10  -8.985   3.310   1.234
   63   HD11  TS9  10          HD11      TS9  10  -8.293   1.309  -0.802
   64   HD12  TS9  10          HD12      TS9  10  -9.109   1.321   0.761
   65   HD13  TS9  10          HD13      TS9  10  -7.659   0.345   0.532
   66    HB   BB9  11           HB       BB9  11  -2.599   3.749   6.092
   67    H    THR  12           H        THR  12  -1.956   1.446   2.226
   68    HA   THR  12           HA       THR  12   0.642   0.924   3.523
   69    HB   THR  12           HB       THR  12   0.738  -1.204   2.231
   70   HG21  THR  12          HG21      THR  12  -0.956  -2.392   3.588
   71   HG22  THR  12          HG22      THR  12  -1.652  -0.836   4.045
   72   HG23  THR  12          HG23      THR  12  -0.011  -1.248   4.542
   73    HB   BB9  13           HB       BB9  13   1.485   3.464  -1.263
   74    HC   BB9  13           HC       BB9  13   3.703   2.105  -1.588
   75    H    DSN  14           HN       DSN  14   4.450   2.438   0.618
   76    HA   DSN  14           H2       DSN  14   6.180   2.090  -0.917
   77    HB2  DSN  14           HB2      DSN  14   5.854  -0.818  -0.127
   78    HB3  DSN  14           HB3      DSN  14   7.063  -0.166  -1.236
   79    HB   BB9  15           HB       BB9  15   7.800   2.162   4.327
   80    H    DHA  16           H        DHA  16  10.208   0.822   0.763
   81    HB1  DHA  16           HB1      DHA  16  12.604   1.116   3.574
   82    HB2  DHA  16           HB2      DHA  16  14.030   0.616   2.478
   83    H    DHA  17           HN       DHA  17  14.514   0.181   0.869
   84    HB1  DHA  17           HB1      DHA  17  12.890  -0.582  -2.368
   85    HB2  DHA  17           HB2      DHA  17  14.537  -0.928  -3.174
   86    HN1  NH2  18           HT1      DHA  17  17.727  -0.814  -2.058
   87    HN2  NH2  18           HT2      DHA  17  16.295  -0.984  -2.971
  Start of MODEL   20
    1    HC3  QUA   0           HC3      QUA   0  -0.564  -2.644  -2.087
    2    HC8  QUA   0           HC8      QUA   0  -5.633  -2.003   0.554
    3    H16  QUA   0           H16      QUA   0  -6.253  -0.681  -1.879
    4   HC71  QUA   0          HC71      QUA   0  -7.593  -2.712  -0.961
    5    H13  QUA   0           H13      QUA   0  -3.001  -3.329  -4.722
    6    H15  QUA   0           H15      QUA   0  -0.656  -3.863  -5.075
    7    HC5  QUA   0           HC5      QUA   0  -4.950  -3.428  -4.101
    8   H141  QUA   0          H141      QUA   0  -3.313  -5.437  -3.515
    9   H142  QUA   0          H142      QUA   0  -1.600  -5.448  -3.095
   10   H143  QUA   0          H143      QUA   0  -2.095  -5.596  -4.781
   11    HC6  QUA   0           HC6      QUA   0  -7.099  -3.658  -3.190
   12    H    ILE   1           H        ILE   1  -5.493  -4.649  -0.403
   13    HA   ILE   1           HA       ILE   1  -7.177  -3.306   1.298
   14    HB   ILE   1           HB       ILE   1  -8.167  -5.368   2.404
   15   HG12  ILE   1          HG12      ILE   1  -7.819  -6.580  -0.346
   16   HG13  ILE   1          HG13      ILE   1  -6.780  -6.973   1.019
   17   HG21  ILE   1          HG21      ILE   1  -9.248  -4.612  -0.308
   18   HG22  ILE   1          HG22      ILE   1  -9.480  -3.689   1.177
   19   HG23  ILE   1          HG23      ILE   1 -10.162  -5.308   1.030
   20   HD11  ILE   1          HD11      ILE   1  -9.747  -7.442   0.855
   21   HD12  ILE   1          HD12      ILE   1  -8.727  -7.807   2.246
   22   HD13  ILE   1          HD13      ILE   1  -8.481  -8.661   0.723
   23    H    ALA   2           H        ALA   2  -4.761  -5.583   0.496
   24    HA   ALA   2           HA       ALA   2  -3.246  -4.930   2.819
   25    HB1  ALA   2           HB1      ALA   2  -4.637  -6.727   3.730
   26    HB2  ALA   2           HB2      ALA   2  -2.945  -7.213   3.637
   27    HB3  ALA   2           HB3      ALA   2  -4.097  -7.798   2.438
   28    H    DHA   3           H        DHA   3  -1.203  -4.839   2.261
   29    HB1  DHA   3           HB1      DHA   3  -0.552  -6.858  -0.762
   30    HB2  DHA   3           HB2      DHA   3   1.043  -5.959  -1.075
   31    H    ALA   4           H        ALA   4   1.910  -4.454  -0.746
   32    HA   ALA   4           HA       ALA   4   2.641  -2.614   1.402
   33    HB1  ALA   4           HB1      ALA   4   4.681  -4.490   0.297
   34    HB2  ALA   4           HB2      ALA   4   3.595  -5.005   1.589
   35    HB3  ALA   4           HB3      ALA   4   4.672  -3.622   1.836
   36    H    SER   5           H        SER   5   3.001  -0.708   0.496
   37    HB2  SER   5           HB2      SER   5   5.162  -1.109  -2.513
   38    HB3  SER   5           HB3      SER   5   5.222   0.642  -2.703
   39    HB   BB9   6           HB       BB9   6   1.079  -1.385  -5.464
   40    H    THR   7           H        THR   7  -0.097   2.075  -2.776
   41    HA   THR   7           HA       THR   7  -2.462   2.221  -4.440
   42    HB   THR   7           HB       THR   7  -2.717   0.520  -2.431
   43    HG1  THR   7           HG1      THR   7  -4.857   2.326  -2.671
   44   HG21  THR   7          HG21      THR   7  -2.061   2.328  -0.764
   45   HG22  THR   7          HG22      THR   7  -3.521   1.413  -0.404
   46   HG23  THR   7          HG23      THR   7  -3.645   3.041  -1.069
   47    H    DBU   8           H1       DBU   8  -3.962   3.974  -3.405
   48    HB   DBU   8           HB1      DBU   8  -2.826   7.865  -3.584
   49    HG1  DBU   8           HG1      DBU   8  -1.276   7.336  -5.364
   50    HG2  DBU   8           HG2      DBU   8  -2.280   5.931  -5.715
   51    HG3  DBU   8           HG3      DBU   8  -0.935   5.790  -4.583
   52    HA   DCY   9           HA       DCY   9  -6.571   6.642  -0.696
   53    HB2  DCY   9           HB2      DCY   9  -5.574   8.464   0.388
   54    HB3  DCY   9           HB3      DCY   9  -4.060   7.564   0.672
   55    H    TS9  10           HN1      TS9  10  -4.958   4.027   0.546
   56    HA   TS9  10           HA       TS9  10  -6.630   4.232   2.957
   57    HG3  TS9  10           HG3      TS9  10  -4.719   1.775   1.398
   58   HG21  TS9  10          HG21      TS9  10  -6.941   1.837   4.036
   59   HG22  TS9  10          HG22      TS9  10  -7.725   0.777   2.865
   60   HG23  TS9  10          HG23      TS9  10  -8.316   2.422   3.101
   61    HG1  TS9  10           HG1      TS9  10  -6.536   2.707  -0.118
   62    HD2  TS9  10           HD2      TS9  10  -8.969   3.459   0.465
   63   HD11  TS9  10          HD11      TS9  10  -8.295   1.411  -0.869
   64   HD12  TS9  10          HD12      TS9  10  -9.054   1.334   0.720
   65   HD13  TS9  10          HD13      TS9  10  -7.597   0.397   0.394
   66    HB   BB9  11           HB       BB9  11  -2.635   3.738   6.110
   67    H    THR  12           H        THR  12  -1.981   1.432   2.248
   68    HA   THR  12           HA       THR  12   0.617   0.909   3.547
   69    HB   THR  12           HB       THR  12   0.711  -1.223   2.271
   70   HG21  THR  12          HG21      THR  12  -1.709  -0.861   4.050
   71   HG22  THR  12          HG22      THR  12  -0.069  -1.233   4.584
   72   HG23  THR  12          HG23      THR  12  -0.972  -2.408   3.629
   73    HB   BB9  13           HB       BB9  13   1.427   3.447  -1.247
   74    HC   BB9  13           HC       BB9  13   3.662   2.112  -1.566
   75    H    DSN  14           HN       DSN  14   4.400   2.404   0.650
   76    HA   DSN  14           H2       DSN  14   6.147   2.074  -0.864
   77    HB2  DSN  14           HB2      DSN  14   5.800  -0.850  -0.143
   78    HB3  DSN  14           HB3      DSN  14   7.014  -0.179  -1.234
   79    HB   BB9  15           HB       BB9  15   7.716   2.165   4.364
   80    H    DHA  16           H        DHA  16  10.043   0.344   0.964
   81    HB1  DHA  16           HB1      DHA  16  12.382   0.551   3.829
   82    HB2  DHA  16           HB2      DHA  16  13.750  -0.242   2.839
   83    H    DHA  17           HN       DHA  17  14.174  -0.989   1.331
   84    HB1  DHA  17           HB1      DHA  17  12.770  -1.190  -2.083
   85    HB2  DHA  17           HB2      DHA  17  14.270  -2.110  -2.707
   86    HN1  NH2  18           HT1      DHA  17  17.086  -3.227  -1.208
   87    HN2  NH2  18           HT2      DHA  17  15.835  -2.823  -2.298